Peak 6025 from nnoeabs.peaks (8.14, 8.14, 122.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 6 + H VAL 6 OK 100 100 - 100 H PHE 79 + H PHE 79 OK 54 54 - 100 Peak 6027 from nnoeabs.peaks (4.33, 8.14, 122.35 ppm; 2.89 A): 1 out of 10 assignments used, quality = 0.74: * HA THR 5 + H VAL 6 OK 74 100 - 74 - 3.6=53, 42/4.1=14...(8) HA THR 5 - H PHE 79 lone 3 62 - 5 - 35=3 HA LYS 31 - H VAL 6 lone 3 85 - 3 - HA ASN 85 - H PHE 79 lone 3 49 - 6 - 3306/4.6=2, 3.0/2492=1 HA ASN 85 - H VAL 6 lone 1 88 - 1 - HA GLN 86 - H VAL 6 lone 1 81 - 1 - HA ALA 3 - H VAL 6 lone 1 100 - 1 - HA LYS 31 - H PHE 79 lone 0 47 - 1 - HA GLN 86 - H PHE 79 lone 0 43 - 1 - HA ALA 3 - H PHE 79 lone 0 62 - 0 - Peak 6028 from nnoeabs.peaks (4.19, 8.14, 122.35 ppm; 4.27 A): 2 out of 14 assignments used, quality = 0.93: * HB THR 5 + H VAL 6 OK 92 100 - 92 - 4.6=80, 37/3.6=38...(6) HA GLN 72 + H VAL 6 OK 15 99 - 16 - 3.0/6031=3, 9887/4.5=2...(8) HA GLN 72 - H PHE 79 lone 5 59 - 9 - 9887/4.6=2, 9883/10505=2 HB THR 5 - H PHE 79 lone 5 62 - 8 - 40=3, 3.0/35=2, 2.1/45=2 HA ALA 47 - H VAL 6 lone 5 59 - 8 - 2.9/9263=4, 33/3.6=2, 2.1/9282=2 HA ALA 57 - H VAL 6 lone 3 90 - 4 - ~6729=1, 4.8/6030=1 HB THR 74 - H PHE 79 lone 3 31 - 9 - 3.0/2396=4, 2340/4.6=2 HA ALA 47 - H PHE 79 lone 2 30 - 6 - 2.1/9282=3, 2.9/9263=2 HB THR 74 - H VAL 6 lone 2 61 - 3 - HA ALA 62 - H VAL 6 lone 2 100 - 1 - HA ALA 57 - H PHE 79 lone 1 50 - 3 - HA HIS 59 - H VAL 6 lone 1 92 - 1 - HA ALA 62 - H PHE 79 lone 1 62 - 2 - HA HIS 59 - H PHE 79 lone 1 52 - 1 - Peak 6029 from nnoeabs.peaks (1.13, 8.14, 122.35 ppm; 4.11 A): 1 out of 22 assignments used, quality = 1.00: * QG2 THR 5 + H VAL 6 OK 100 100 - 100 - 4.1=100 HG LEU 51 - H VAL 6 poor 10 88 - 11 - 8666/3.0=2, ~8666=1...(4) HB2 LEU 51 - H VAL 6 lone 7 77 - 9 - 8666/3.0=2, ~8666=1, 3.1/6032=1 HD3 LYS 98 - H VAL 6 lone 7 92 - 7 - 8666/3.0=1, 34/3.6=1 QD1 LEU 36 - H PHE 79 poor 6 56 - 11 - 1058/3.0=1, 4.0/8671=1 HB2 LYS 98 - H VAL 6 lone 6 98 - 5 - QG2 THR 5 - H PHE 79 lone 5 62 - 7 - 2.1/40=2, 45=2, 3.2/35=2 HD3 LYS 98 - H PHE 79 lone 4 52 - 8 - 10700/4.6=3, 2747/4.1=2 QD1 LEU 36 - H VAL 6 lone 3 96 - 4 - HG LEU 51 - H PHE 79 lone 3 49 - 6 - 1466/4.6=2 HG3 ARG 66 - H PHE 79 lone 3 62 - 5 - HB2 LYS 98 - H PHE 79 lone 3 58 - 5 - 2697/4.1=2 HG3 ARG 66 - H VAL 6 lone 3 100 - 3 - HG3 LYS 13 - H VAL 6 lone 2 96 - 2 - HG2 LYS 13 - H VAL 6 lone 2 96 - 2 - HB2 LEU 51 - H PHE 79 lone 2 41 - 6 - 1450/4.6=2 HB VAL 14 - H VAL 6 lone 2 99 - 2 - HD3 LYS 52 - H VAL 6 lone 2 87 - 2 - HD3 LYS 52 - H PHE 79 lone 2 48 - 4 - HB VAL 14 - H PHE 79 lone 1 59 - 3 - HG2 LYS 13 - H PHE 79 lone 1 56 - 2 - HG3 LYS 13 - H PHE 79 lone 1 56 - 2 - Peak 6030 from nnoeabs.peaks (4.10, 8.14, 122.35 ppm; 3.76 A): 1 out of 10 assignments used, quality = 1.00: * HA VAL 6 + H VAL 6 OK 100 100 - 100 - 3.0=100 HB THR 8 - H VAL 6 OK 26 95 - 28 - 53/4.0=4, 6037/4.5=4...(9) HA GLU 110 - H VAL 6 lone 8 81 - 10 - 3049=2, 3.0/3056=1...(4) HA ASP 53 - H VAL 6 lone 8 100 - 7 - 53/4.0=1, 3049=1 HA VAL 6 - H PHE 79 poor 7 62 - 12 - 46=3, 3.0/52=2...(4) HA LYS 58 - H VAL 6 lone 7 99 - 7 - ~1761=2, ~1772=1 HB THR 8 - H PHE 79 lone 3 55 - 5 - 8695=1 HA ASP 53 - H PHE 79 lone 2 62 - 3 - 6695/4.6=1 HA LYS 58 - H PHE 79 lone 2 61 - 3 - 6695/4.6=1 HA GLU 110 - H PHE 79 lone 2 43 - 4 - Peak 6031 from nnoeabs.peaks (1.99, 8.14, 122.35 ppm; 3.21 A): 1 out of 26 assignments used, quality = 0.79: * HB VAL 6 + H VAL 6 OK 79 100 - 79 - 4.0=53, 48/3.0=22...(9) HB2 GLN 72 - H VAL 6 lone 8 100 - 8 - 3.0/6028=2, 8661/3.6=2, 48/3.0=1 HB2 LYS 31 - H VAL 6 lone 5 96 - 5 - 8661/3.6=1 HB VAL 69 - H PHE 79 lone 4 50 - 9 - 4.0/6934=2, 2.1/2193=2...(5) HB VAL 6 - H PHE 79 lone 4 62 - 7 - 52=2, 3.0/46=2 HB VAL 69 - H VAL 6 lone 4 90 - 4 - HB3 GLN 27 - H VAL 6 lone 3 96 - 3 - HB2 GLN 27 - H VAL 6 lone 3 93 - 3 - HB2 GLN 72 - H PHE 79 lone 2 62 - 3 - HB ILE 90 - H VAL 6 lone 2 100 - 2 - HB3 PRO 100 - H VAL 6 lone 2 100 - 2 - HB2 GLU 94 - H VAL 6 lone 1 97 - 1 - HB2 GLU 54 - H VAL 6 lone 1 63 - 2 - HB3 PRO 100 - H PHE 79 lone 1 62 - 2 - HB3 GLN 27 - H PHE 79 lone 1 56 - 2 - HB2 GLN 27 - H PHE 79 lone 1 53 - 2 - HB2 GLU 54 - H PHE 79 lone 1 32 - 3 - HB3 GLN 19 - H VAL 6 lone 1 97 - 1 - HG3 PRO 100 - H VAL 6 lone 1 73 - 1 - HG2 PRO 100 - H VAL 6 lone 1 73 - 1 - HB ILE 90 - H PHE 79 lone 1 61 - 1 - HB2 LYS 31 - H PHE 79 lone 1 56 - 1 - HB2 GLU 94 - H PHE 79 lone 1 57 - 1 - HG2 PRO 100 - H PHE 79 lone 0 39 - 1 - HG3 PRO 100 - H PHE 79 lone 0 39 - 1 - HB3 GLN 19 - H PHE 79 lone 0 57 - 1 - Peak 6032 from nnoeabs.peaks (0.84, 8.14, 122.35 ppm; 3.01 A): 2 out of 30 assignments used, quality = 0.94: * QG1 VAL 6 + H VAL 6 OK 76 100 - 76 - 4.0=42, 2.1/52=19...(13) QG2 VAL 6 + H VAL 6 OK 76 100 - 76 - 4.0=42, 2.1/52=19...(13) QD1 LEU 109 - H VAL 6 lone 8 100 - 8 - 3.1/3011=1, 3.1/3003=1...(4) QD1 LEU 51 - H VAL 6 lone 6 97 - 6 - 2.1/6029=1 QD1 LEU 12 - H VAL 6 lone 4 100 - 4 - HD2 LYS 98 - H VAL 6 lone 4 87 - 4 - QG1 VAL 6 - H PHE 79 lone 4 62 - 6 - 2.1/52=1, 3.2/46=1 QG2 VAL 6 - H PHE 79 lone 4 62 - 6 - 2.1/52=1, 3.2/46=1 QD1 LEU 12 - H PHE 79 lone 3 62 - 4 - QG2 ILE 11 - H VAL 6 lone 3 99 - 3 - QD1 LEU 51 - H PHE 79 lone 3 57 - 5 - QG2 VAL 102 - H VAL 6 lone 3 100 - 3 - HB2 LYS 84 - H PHE 79 lone 2 62 - 4 - QD2 LEU 17 - H VAL 6 lone 2 100 - 2 - QD1 LEU 109 - H PHE 79 lone 2 62 - 4 - QD1 LEU 17 - H VAL 6 lone 2 100 - 2 - QG2 ILE 11 - H PHE 79 lone 2 61 - 4 - QG2 VAL 102 - H PHE 79 lone 2 62 - 3 - QG2 VAL 25 - H VAL 6 lone 2 100 - 2 - HB2 LYS 84 - H VAL 6 lone 2 100 - 1 - QD2 LEU 17 - H PHE 79 lone 2 62 - 2 - HG LEU 15 - H VAL 6 lone 1 100 - 1 - HG LEU 15 - H PHE 79 lone 1 62 - 2 - HD2 LYS 98 - H PHE 79 lone 1 48 - 3 - QG2 VAL 25 - H PHE 79 lone 1 62 - 2 - QD1 LEU 17 - H PHE 79 lone 1 61 - 2 - QG1 VAL 103 - H VAL 6 lone 1 81 - 1 - QG1 VAL 103 - H PHE 79 lone 1 43 - 2 - QG2 ILE 23 - H VAL 6 lone 0 57 - 1 - QG2 ILE 23 - H PHE 79 lone 0 29 - 1 - Peak 6033 from nnoeabs.peaks (0.84, 8.14, 122.35 ppm; 3.01 A): 2 out of 32 assignments used, quality = 0.94: * QG2 VAL 6 + H VAL 6 OK 76 100 - 76 - 4.0=42, 2.1/52=19...(13) QG1 VAL 6 + H VAL 6 OK 76 100 - 76 - 4.0=42, 2.1/52=19...(13) QD1 LEU 109 - H VAL 6 lone 8 100 - 8 - 3.1/3011=1, 3.1/3003=1...(4) QD1 LEU 51 - H VAL 6 lone 6 93 - 6 - 2.1/6029=1 QD1 LEU 12 - H VAL 6 lone 4 99 - 4 - HD2 LYS 98 - H VAL 6 lone 4 79 - 4 - QG2 VAL 6 - H PHE 79 lone 4 62 - 6 - 2.1/52=1, 3.2/46=1 QG1 VAL 6 - H PHE 79 lone 4 62 - 6 - 2.1/52=1, 3.2/46=1 QD1 LEU 12 - H PHE 79 lone 3 61 - 4 - QG2 ILE 11 - H VAL 6 lone 3 98 - 3 - QG2 VAL 102 - H VAL 6 lone 3 100 - 3 - HB2 LYS 84 - H PHE 79 lone 2 62 - 4 - QD2 LEU 17 - H VAL 6 lone 2 100 - 2 - QD1 LEU 109 - H PHE 79 lone 2 62 - 4 - QD1 LEU 51 - H PHE 79 lone 2 53 - 4 - QD1 LEU 17 - H VAL 6 lone 2 100 - 2 - QG2 ILE 11 - H PHE 79 lone 2 58 - 3 - QG2 VAL 102 - H PHE 79 lone 2 62 - 3 - QG2 VAL 25 - H VAL 6 lone 2 99 - 2 - HB2 LYS 84 - H VAL 6 lone 2 100 - 1 - QD2 LEU 17 - H PHE 79 lone 1 62 - 2 - HG LEU 15 - H VAL 6 lone 1 100 - 1 - HG LEU 15 - H PHE 79 lone 1 62 - 2 - QG2 VAL 25 - H PHE 79 lone 1 60 - 2 - QD1 LEU 17 - H PHE 79 lone 1 62 - 2 - HD2 LYS 98 - H PHE 79 lone 1 42 - 3 - QD1 ILE 67 - H PHE 79 lone 1 32 - 3 - QG1 VAL 103 - H VAL 6 lone 1 71 - 1 - QD1 ILE 67 - H VAL 6 lone 1 63 - 1 - QG1 VAL 103 - H PHE 79 lone 1 37 - 2 - QG2 ILE 23 - H VAL 6 lone 0 68 - 1 - QG2 ILE 23 - H PHE 79 lone 0 35 - 1 - Peak 6035 from nnoeabs.peaks (8.47, 8.47, 124.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 7 + H HIS 7 OK 100 100 - 100 Peak 6037 from nnoeabs.peaks (4.10, 8.47, 124.69 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 6 + H HIS 7 OK 100 100 - 100 - 3.6=100 HB THR 8 - H HIS 7 OK 30 95 - 32 - 96/4.7=12, 100=6...(8) HA ASP 53 - H HIS 7 lone 7 100 - 7 - 3.0/6674=1, 53/4.5=1 HA LYS 58 - H HIS 7 lone 5 99 - 5 - HA GLU 110 - H HIS 7 lone 3 81 - 4 - Peak 6042 from nnoeabs.peaks (3.10, 8.47, 124.69 ppm; 4.78 A): 1 out of 5 assignments used, quality = 1.00: * HB2 HIS 7 + H HIS 7 OK 100 100 - 100 - 4.0=100 HB3 PHE 99 - H HIS 7 OK 32 97 - 33 - 1.8/6043=8, 8668/3.6=6...(9) HB3 ASN 71 - H HIS 7 OK 21 100 - 21 - 3.0/10488=4, 86/4.0=4...(7) HB2 TRP 16 - H HIS 7 OK 11 75 - 14 - 3.0/10820=3, ~433=2...(7) HB3 ASN 87 - H HIS 7 OK 11 100 - 10 - 6050/4.7=4, 72/3.0=1...(4) Peak 6043 from nnoeabs.peaks (3.04, 8.47, 124.69 ppm; 4.38 A): 1 out of 6 assignments used, quality = 1.00: * HB3 HIS 7 + H HIS 7 OK 100 100 - 100 - 4.0=100 HB2 PHE 99 - H HIS 7 OK 27 90 - 30 - 1.8/6042=6, 73/3.0=6...(10) HB3 PHE 41 - H HIS 7 lone 9 96 - 9 - 6051/4.7=2, 73/3.0=2...(4) HE3 LYS 58 - H HIS 7 lone 5 59 - 8 - 8667/3.6=5 HB3 ASN 68 - H HIS 7 lone 2 59 - 3 - HB2 ASN 68 - H HIS 7 lone 2 59 - 3 - Peak 6047 from nnoeabs.peaks (8.07, 8.07, 118.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 8 + H THR 8 OK 100 100 - 100 Peak 6049 from nnoeabs.peaks (4.68, 8.07, 118.01 ppm; 3.08 A): 1 out of 7 assignments used, quality = 0.71: * HA HIS 7 + H THR 8 OK 71 100 - 71 - 3.6=64, 3.0/6051=9...(4) HA TRP 16 - H THR 8 lone 6 82 - 8 - 8675=3, 85/4.6=1, 78/4.6=1 HA LEU 12 - H THR 8 lone 4 100 - 4 - HA ASN 108 - H THR 8 lone 3 100 - 3 - HA SER 105 - H THR 8 lone 1 98 - 1 - HA ILE 90 - H THR 8 lone 1 100 - 1 - HA LEU 36 - H THR 8 lone 1 73 - 1 - Peak 6050 from nnoeabs.peaks (3.10, 8.07, 118.01 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.95: * HB2 HIS 7 + H THR 8 OK 95 100 - 95 - 4.6=90, 3.0/6049=35...(5) HB3 ASN 87 - H THR 8 OK 29 100 - 29 - 1.8/3377=5, 3390=4...(10) HB3 ASN 71 - H THR 8 OK 25 100 - 25 - 3.0/6054=4, 3390=4...(9) HB3 PHE 99 - H THR 8 OK 18 97 - 18 - 1.8/6051=5, 3801/4.6=4...(4) HB2 TRP 16 - H THR 8 lone 7 75 - 9 - 3.0/6049=3, 423/3.6=2...(4) Peak 6051 from nnoeabs.peaks (3.04, 8.07, 118.01 ppm; 4.63 A): 1 out of 6 assignments used, quality = 1.00: * HB3 HIS 7 + H THR 8 OK 100 100 - 100 - 4.6=100 HB2 PHE 99 - H THR 8 OK 18 90 - 20 - 73/3.6=5, 6043/4.7=5...(4) HB3 PHE 41 - H THR 8 OK 14 96 - 15 - 3.0/6054=2, ~1149=2...(8) HE3 LYS 58 - H THR 8 lone 4 59 - 6 - HB3 ASN 68 - H THR 8 lone 2 59 - 3 - HB2 ASN 68 - H THR 8 lone 2 59 - 3 - Peak 6054 from nnoeabs.peaks (4.59, 8.07, 118.01 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: * HA THR 8 + H THR 8 OK 100 100 - 100 - 3.0=100 HA ILE 11 - H THR 8 OK 21 87 - 24 - 102/4.0=5, 6060/4.6=5...(8) HA ASN 71 - H THR 8 OK 18 100 - 18 - 3.0/6050=4, 2249/4.6=3...(8) HA PHE 41 - H THR 8 lone 8 92 - 9 - 3.0/6051=3, 1143/4.6=1, ~1149=1 HB THR 37 - H THR 8 lone 5 100 - 5 - Peak 6055 from nnoeabs.peaks (4.08, 8.07, 118.01 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.96: * HB THR 8 + H THR 8 OK 96 100 - 96 - 4.0=89, 93/3.0=29...(7) HA VAL 6 - H THR 8 OK 32 95 - 34 - 8670/3.6=8, 8668/4.6=7...(8) HA ASP 53 - H THR 8 lone 9 92 - 9 - 3.0/6660=4, 3.6/6678=1, 93/3.0=1 HA LYS 58 - H THR 8 lone 5 85 - 5 - 93/3.0=1, 103/4.0=1 HA GLU 75 - H THR 8 lone 2 77 - 3 - Peak 6056 from nnoeabs.peaks (1.08, 8.07, 118.01 ppm; 3.64 A): 2 out of 6 assignments used, quality = 0.94: * QG2 THR 8 + H THR 8 OK 91 100 - 91 - 4.0=77, 102/3.0=25...(7) HB2 LEU 51 + H THR 8 OK 31 92 - 34 - 4.2/6635=5, 1.8/1465=5...(13) HG LEU 51 - H THR 8 OK 23 82 - 28 - 2.1/1481=5, 3.0/1457=4...(12) HG12 ILE 11 - H THR 8 OK 15 65 - 24 - 94/3.0=4, 6062/4.6=3...(10) HD3 LYS 98 - H THR 8 lone 3 77 - 4 - HB VAL 14 - H THR 8 lone 1 59 - 2 - Peak 6057 from nnoeabs.peaks (8.51, 8.07, 118.01 ppm; 5.03 A): 2 out of 8 assignments used, quality = 1.00: * H SER 9 + H THR 8 OK 100 100 - 100 - 4.6=100 H HIS 7 + H THR 8 OK 73 73 - 100 - 4.7=100 H ILE 28 - H THR 8 OK 23 98 - 23 - 105/4.0=10, 95/3.0=6, 100/4.0=6 H ASP 46 - H THR 8 lone 8 100 - 8 - 105/4.0=1, 77/4.6=1, 95/3.0=1 H THR 74 - H THR 8 lone 7 73 - 9 - 7040/3.0=3 H GLU 56 - H THR 8 poor 6 61 - 10 - 100/4.0=2, 6059=1...(4) H ILE 67 - H THR 8 lone 6 71 - 8 - 105/4.0=1, 100/4.0=1 H VAL 14 - H THR 8 lone 3 63 - 5 - Peak 6058 from nnoeabs.peaks (8.51, 8.51, 118.95 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * H SER 9 + H SER 9 OK 100 100 - 100 H GLU 56 - H GLU 56 OK 28 28 - 100 Peak 6059 from nnoeabs.peaks (8.07, 8.51, 118.95 ppm; 4.92 A): 1 out of 10 assignments used, quality = 1.00: * H THR 8 + H SER 9 OK 100 100 - 100 - 4.6=100 H LYS 52 - H SER 9 OK 24 91 - 27 - 6635/4.6=8, 91/3.6=5...(5) H GLN 50 - H SER 9 OK 17 91 - 19 - 6597/4.6=5, 101/4.1=4...(4) H LYS 88 - H SER 9 OK 12 87 - 13 - 7549/4.6=3, 91/3.6=3...(5) H LYS 52 - H GLU 56 poor 10 46 - 22 - 10482/4.7=7, 3.0/6711=3...(5) H ASN 87 - H SER 9 poor 10 88 - 11 - 7535/4.6=3, 91/3.6=3...(4) H GLN 50 - H GLU 56 poor 7 46 - 14 - 6589/3.6=2, ~9527=2...(6) H THR 8 - H GLU 56 lone 5 56 - 9 - 4.0/100=2, 6057=1...(4) H LYS 88 - H GLU 56 lone 2 43 - 5 - 10054/3.6=1 H ASN 87 - H GLU 56 lone 2 44 - 4 - Peak 6060 from nnoeabs.peaks (4.59, 8.51, 118.95 ppm; 2.84 A): 2 out of 10 assignments used, quality = 0.73: * HA THR 8 + H SER 9 OK 66 100 - 66 - 3.6=50, 93/4.2=10...(7) HA ILE 11 + H SER 9 OK 20 87 - 23 - 8725/4.6=3, 3.0/8734=3...(10) HA ASN 71 - H SER 9 lone 8 100 - 8 - 10488=2, 8725/4.6=2, 6054/4.6=1 HB THR 37 - H SER 9 lone 3 100 - 3 - HA ILE 11 - H GLU 56 lone 3 43 - 6 - 3.2/8735=1 HA THR 8 - H GLU 56 lone 2 56 - 4 - 95=1 HA PHE 41 - H SER 9 lone 2 92 - 2 - HA ASN 71 - H GLU 56 lone 1 56 - 1 - HA PHE 41 - H GLU 56 lone 1 47 - 1 - HB THR 37 - H GLU 56 lone 0 56 - 1 - Peak 6061 from nnoeabs.peaks (4.08, 8.51, 118.95 ppm; 3.76 A): 4 out of 10 assignments used, quality = 0.94: * HB THR 8 + H SER 9 OK 88 100 - 88 - 4.2=73, 3.0/95=24...(7) HA VAL 6 + H SER 9 OK 21 95 - 22 - 8666/4.1=5, 93/3.6=4...(6) HA LYS 58 + H GLU 56 OK 19 42 - 47 - 6729/4.5=7, 3.0/8699=7...(14) HA ASP 53 + H GLU 56 OK 15 47 - 31 - 1599=9, 3.6/6690=5...(8) HA LYS 58 - H SER 9 lone 6 85 - 7 - 3.0/8699=2, 93/3.6=1, 103/4.1=1 HB THR 8 - H GLU 56 poor 6 56 - 11 - 100=2, 2.1/6062=1, 1718/4.0=1 HA ASP 53 - H SER 9 lone 5 92 - 5 - 6055/4.6=1 HA VAL 6 - H GLU 56 lone 4 49 - 8 - 1718/4.0=1, 1710/4.0=1 HA GLU 75 - H SER 9 lone 3 77 - 4 - 10497/4.6=1 HA GLU 75 - H GLU 56 lone 3 37 - 8 - 2357/4.6=2, 9939/3.0=2 Peak 6062 from nnoeabs.peaks (1.08, 8.51, 118.95 ppm; 3.40 A): 3 out of 12 assignments used, quality = 0.88: * QG2 THR 8 + H SER 9 OK 82 100 - 82 - 4.1=57, 3.2/95=19...(10) HG12 ILE 11 + H SER 9 OK 24 65 - 36 - 3.2/8735=4, 3.8/6060=4...(13) HB2 LEU 51 + H SER 9 OK 11 92 - 12 - 94/3.6=3, 6056/4.6=3...(5) HG LEU 51 - H SER 9 lone 7 82 - 8 - 94/3.6=2, 6056/4.6=2, 99/4.2=1 QG2 THR 8 - H GLU 56 lone 4 56 - 8 - 105=1, 2.1/100=1 HG12 ILE 11 - H GLU 56 poor 3 30 - 11 - 1.8/8742=2, 3.2/8735=2...(4) HB2 LEU 51 - H GLU 56 lone 2 47 - 5 - 9398/4.6=1 HG LEU 51 - H GLU 56 lone 2 40 - 6 - 10429/4.7=2, 9400/4.6=1 HD3 LYS 98 - H SER 9 lone 2 77 - 2 - HB VAL 14 - H SER 9 lone 2 59 - 3 - HB VAL 14 - H GLU 56 lone 1 27 - 5 - 2.1/352=2 HD3 LYS 98 - H GLU 56 lone 1 37 - 2 - Peak 6063 from nnoeabs.peaks (4.47, 8.51, 118.95 ppm; 3.37 A): 1 out of 18 assignments used, quality = 1.00: * HA SER 9 + H SER 9 OK 100 100 - 100 - 2.9=100 HA VAL 21 - H SER 9 OK 18 88 - 20 - 106=3, 6069/4.6=2...(9) HA2 GLY 32 - H SER 9 lone 8 94 - 9 - 6069/4.6=1 HA PRO 100 - H SER 9 lone 5 75 - 7 - 10280/4.1=1 HA LYS 88 - H SER 9 lone 4 79 - 5 - 3391/4.6=1, 10280/4.1=1 HA SER 9 - H GLU 56 lone 4 56 - 7 - HA SER 107 - H SER 9 lone 3 98 - 3 - HA VAL 21 - H GLU 56 lone 3 44 - 6 - 574/4.7=1 HA SER 4 - H SER 9 lone 2 90 - 2 - HA GLN 19 - H SER 9 lone 1 82 - 2 - HA GLN 89 - H SER 9 lone 1 70 - 1 - HA PRO 100 - H GLU 56 lone 1 36 - 2 - HA2 GLY 32 - H GLU 56 lone 1 49 - 1 - HA SER 107 - H GLU 56 lone 0 53 - 1 - HA LYS 88 - H GLU 56 lone 0 38 - 1 - HA GLN 19 - H GLU 56 lone 0 40 - 1 - HA SER 4 - H GLU 56 lone 0 45 - 1 - HA GLN 89 - H GLU 56 lone 0 32 - 1 - Peak 6064 from nnoeabs.peaks (3.65, 8.51, 118.95 ppm; 3.20 A): 2 out of 16 assignments used, quality = 0.93: * HB2 SER 9 + H SER 9 OK 74 100 - 74 - 4.0=51, 108/2.9=11...(10) HB3 SER 9 + H SER 9 OK 74 100 - 74 - 4.0=51, 108/2.9=11...(10) HB3 SER 34 - H SER 9 lone 8 100 - 8 - 8028/4.1=2, 10350/8554=2 HD3 PRO 100 - H SER 9 lone 8 91 - 8 - 8028/4.1=1, 2788/2.9=1 HA GLU 63 - H GLU 56 poor 5 40 - 13 - 10457=2, 3.6/9698=2...(4) HA GLU 63 - H SER 9 lone 5 82 - 6 - HB3 PHE 79 - H SER 9 lone 4 92 - 5 - 2511/4.6=1 HB3 SER 9 - H GLU 56 lone 3 56 - 6 - HB2 SER 9 - H GLU 56 lone 3 56 - 6 - HA2 GLY 30 - H SER 9 lone 2 70 - 3 - HB3 SER 34 - H GLU 56 lone 2 56 - 3 - HB3 PHE 79 - H GLU 56 lone 1 47 - 3 - HA2 GLY 97 - H SER 9 lone 1 93 - 1 - HD3 PRO 100 - H GLU 56 lone 1 46 - 2 - HA2 GLY 97 - H GLU 56 lone 0 48 - 1 - HA2 GLY 30 - H GLU 56 lone 0 32 - 1 - Peak 6065 from nnoeabs.peaks (3.65, 8.51, 118.95 ppm; 3.20 A): 2 out of 18 assignments used, quality = 0.93: * HB3 SER 9 + H SER 9 OK 74 100 - 74 - 4.0=51, 108/2.9=11...(10) HB2 SER 9 + H SER 9 OK 74 100 - 74 - 4.0=51, 108/2.9=11...(10) HB3 SER 34 - H SER 9 lone 8 100 - 8 - 8028/4.1=2, 10350/8554=2 HD3 PRO 100 - H SER 9 lone 7 88 - 8 - 8028/4.1=1, 2788/2.9=1 HA GLU 63 - H GLU 56 poor 6 42 - 13 - 10457=3, 9527/3.0=2...(4) HA GLU 63 - H SER 9 lone 5 85 - 6 - HB3 PHE 79 - H SER 9 lone 4 94 - 5 - 2511/4.6=1 HB3 SER 9 - H GLU 56 lone 3 56 - 6 - HB2 SER 9 - H GLU 56 lone 3 56 - 6 - HB3 SER 34 - H GLU 56 lone 2 56 - 3 - HA2 GLY 30 - H SER 9 lone 2 65 - 3 - HB3 PHE 79 - H GLU 56 lone 2 49 - 3 - HA2 GLY 97 - H SER 9 lone 1 95 - 1 - HA LEU 83 - H SER 9 lone 1 61 - 1 - HA LEU 83 - H GLU 56 lone 1 28 - 3 - 3.6/6690=1 HD3 PRO 100 - H GLU 56 lone 1 44 - 1 - HA2 GLY 97 - H GLU 56 lone 0 49 - 1 - HA2 GLY 30 - H GLU 56 lone 0 30 - 1 - Peak 6066 from nnoeabs.peaks (8.17, 8.51, 118.95 ppm; 3.41 A): 4 out of 14 assignments used, quality = 0.88: * H PHE 10 + H SER 9 OK 75 100 - 75 - 4.6=40, 6069/2.9=22...(11) H VAL 29 + H SER 9 OK 37 91 - 41 - 6366=7, 8022/4.1=5...(12) H LEU 70 + H SER 9 OK 15 100 - 15 - 8022/4.1=2, 110/2.9=2 H LEU 70 + H GLU 56 OK 12 56 - 21 - 6951/4.7=5, 6938/3.0=2...(7) H VAL 6 - H SER 9 poor 8 73 - 10 - 3.0/6061=3, 8695/4.2=2 H PHE 10 - H GLU 56 poor 7 56 - 12 - 6068=2 H PHE 79 - H SER 9 lone 7 97 - 7 - 7146/4.0=1, 7146/4.0=1 H VAL 29 - H GLU 56 poor 6 46 - 13 - 6366=2 H PHE 79 - H GLU 56 lone 4 52 - 7 - 4.6/6708=1, 7135/3.0=1 HE3 TRP 42 - H SER 9 lone 3 99 - 3 - HE3 TRP 42 - H GLU 56 lone 2 54 - 3 - H VAL 6 - H GLU 56 lone 1 35 - 3 - H HIS 111 - H GLU 56 lone 1 27 - 4 - 3.6/1599=2 H HIS 111 - H SER 9 lone 0 59 - 1 - Peak 6067 from nnoeabs.peaks (8.17, 8.17, 119.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 10 + H PHE 10 OK 100 100 - 100 Peak 6068 from nnoeabs.peaks (8.51, 8.17, 119.03 ppm; 3.31 A): 3 out of 8 assignments used, quality = 0.90: * H SER 9 + H PHE 10 OK 72 100 - 72 - 4.6=36, 2.9/6069=21...(11) H ILE 28 + H PHE 10 OK 58 98 - 59 - 8176/3.0=14, 6364=8...(17) H ILE 67 + H PHE 10 OK 15 71 - 21 - 3.0/2096=4, 4.0/9732=3...(6) H ASP 46 - H PHE 10 lone 8 100 - 8 - 3.0/9262=2, 4.6/9263=1 H GLU 56 - H PHE 10 poor 7 61 - 12 - 6066=2 H VAL 14 - H PHE 10 lone 6 63 - 9 - 8729/3.0=1, 8734/4.7=1 H THR 74 - H PHE 10 lone 5 73 - 7 - 3.6/9897=2, 4.0/8707=1 H HIS 7 - H PHE 10 lone 3 73 - 5 - Peak 6069 from nnoeabs.peaks (4.47, 8.17, 119.03 ppm; 2.76 A): 2 out of 9 assignments used, quality = 0.69: * HA SER 9 + H PHE 10 OK 65 100 - 65 - 3.6=46, 3.0/6070=8...(11) HA VAL 21 + H PHE 10 OK 10 88 - 12 - 110=3, 3.2/8043=2, 6063/4.6=1 HA2 GLY 32 - H PHE 10 lone 7 94 - 8 - 3.0/10813=3, 3.6/11215=2 HA SER 107 - H PHE 10 lone 3 98 - 3 - 110=1 HA PRO 100 - H PHE 10 lone 3 75 - 4 - HA SER 4 - H PHE 10 lone 2 90 - 2 - HA LYS 88 - H PHE 10 lone 1 79 - 2 - HA GLN 19 - H PHE 10 lone 1 82 - 1 - HA GLN 89 - H PHE 10 lone 1 70 - 1 - Peak 6070 from nnoeabs.peaks (3.65, 8.17, 119.03 ppm; 3.03 A): 3 out of 8 assignments used, quality = 0.88: * HB2 SER 9 + H PHE 10 OK 64 100 - 64 - 4.3=34, 3.0/6069=18...(10) HB3 SER 9 + H PHE 10 OK 64 100 - 64 - 4.3=34, 3.0/6069=18...(10) HB3 PHE 79 + H PHE 10 OK 11 92 - 12 - 2511=2, 1.8/2502=2...(5) HB3 SER 34 - H PHE 10 lone 8 100 - 8 - 10350/803=1 HD3 PRO 100 - H PHE 10 lone 6 91 - 7 - 4.8/8726=1 HA2 GLY 30 - H PHE 10 lone 4 70 - 6 - 2.9/6078=2 HA GLU 63 - H PHE 10 lone 4 82 - 4 - HA2 GLY 97 - H PHE 10 lone 1 93 - 2 - Peak 6071 from nnoeabs.peaks (3.65, 8.17, 119.03 ppm; 3.03 A): 3 out of 9 assignments used, quality = 0.88: * HB3 SER 9 + H PHE 10 OK 64 100 - 64 - 4.3=34, 3.0/6069=18...(10) HB2 SER 9 + H PHE 10 OK 64 100 - 64 - 4.3=34, 3.0/6069=18...(10) HB3 PHE 79 + H PHE 10 OK 11 94 - 12 - 2511=2, 1.8/2502=2...(5) HB3 SER 34 - H PHE 10 lone 8 100 - 8 - 10350/803=1 HD3 PRO 100 - H PHE 10 lone 6 88 - 6 - 4.8/8726=1 HA GLU 63 - H PHE 10 lone 4 85 - 4 - HA2 GLY 30 - H PHE 10 lone 4 65 - 6 - 2.9/6078=2 HA2 GLY 97 - H PHE 10 lone 1 95 - 2 - HA LEU 83 - H PHE 10 lone 1 61 - 1 - Peak 6072 from nnoeabs.peaks (5.32, 8.17, 119.03 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 10 + H PHE 10 OK 100 100 - 100 - 3.0=100 HA ASP 26 - H PHE 10 OK 37 100 - 37 - 6081/4.7=6, 5508/4.5=4...(15) Peak 6073 from nnoeabs.peaks (2.82, 8.17, 119.03 ppm; 3.43 A): 4 out of 7 assignments used, quality = 0.88: * HB2 PHE 10 + H PHE 10 OK 81 100 - 81 - 4.0=62, 1.8/6074=22...(7) HE3 LYS 52 + H PHE 10 OK 21 95 - 23 - 123/3.0=5, 5509/4.5=3...(8) HE3 LYS 84 + H PHE 10 OK 15 88 - 17 - 123/3.0=4, 1.8/6074=3...(8) HB2 ASN 78 + H PHE 10 OK 10 87 - 12 - 2484=2, 3.0/2476=2...(4) HD2 ARG 66 - H PHE 10 poor 9 84 - 11 - 123/3.0=2 HB2 TRP 48 - H PHE 10 lone 4 63 - 6 - 5.3/9309=2 HB3 ASN 108 - H PHE 10 lone 3 99 - 3 - Peak 6074 from nnoeabs.peaks (2.66, 8.17, 119.03 ppm; 3.18 A): 4 out of 8 assignments used, quality = 0.80: * HB3 PHE 10 + H PHE 10 OK 70 100 - 70 - 4.0=50, 1.8/6073=18...(6) HB2 PHE 40 + H PHE 10 OK 15 100 - 15 - 124/3.0=3, 6083/4.7=2...(6) HG3 GLN 72 + H PHE 10 OK 12 84 - 15 - 9889/4.7=2, 3.5/6075=2...(5) HB3 ASP 65 + H PHE 10 OK 11 100 - 11 - 124/3.0=2, 5510/4.5=2...(5) HE2 LYS 84 - H PHE 10 poor 9 65 - 13 - 1.8/6073=3, 124/3.0=2...(5) HB3 GLN 81 - H PHE 10 lone 5 77 - 7 - 5510/4.5=1, 124/3.0=1 HB2 ASP 82 - H PHE 10 lone 3 93 - 3 - HB2 ASN 87 - H PHE 10 lone 1 73 - 1 - Peak 6075 from nnoeabs.peaks (7.04, 8.17, 119.03 ppm; 3.30 A): 5 out of 8 assignments used, quality = 0.86: * QD PHE 10 + H PHE 10 OK 72 100 - 72 - 4.5=38, 2.5/6074=17...(10) HD21 ASN 68 + H PHE 10 OK 19 99 - 19 - 4.4/10471=2, 9771/4.0=2...(7) QE PHE 99 + H PHE 10 OK 17 100 - 17 - 125/3.0=2, 8697/3.6=2...(7) HE22 GLN 72 + H PHE 10 OK 16 96 - 17 - 125/3.0=2, 7019/4.0=2...(6) QE PHE 40 + H PHE 10 OK 13 92 - 15 - 125/3.0=2, 4.4/6074=2...(4) HE21 GLN 81 - H PHE 10 lone 7 92 - 8 - 125/3.0=1 HH2 TRP 48 - H PHE 10 lone 7 75 - 9 - 5.0/9309=2 H LYS 58 - H PHE 10 lone 5 68 - 7 - Peak 6078 from nnoeabs.peaks (8.97, 8.17, 119.03 ppm; 3.88 A): 3 out of 4 assignments used, quality = 0.94: * H ILE 11 + H PHE 10 OK 88 100 - 88 - 4.7=58, 6081/3.0=25...(18) H ASN 71 + H PHE 10 OK 37 81 - 46 - 6959=9, 2.9/8725=5...(15) H ASP 26 + H PHE 10 OK 27 73 - 38 - 3.0/6072=9, 6316/3.0=8...(8) H GLY 30 - H PHE 10 OK 21 75 - 28 - 4.2/803=4, 4.2/809=4...(9) Peak 6079 from nnoeabs.peaks (8.97, 8.97, 120.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 11 + H ILE 11 OK 100 100 - 100 Peak 6080 from nnoeabs.peaks (8.17, 8.97, 120.10 ppm; 4.39 A): 3 out of 7 assignments used, quality = 1.00: * H PHE 10 + H ILE 11 OK 97 100 - 97 - 4.7=84, 3.0/6081=29...(19) H LEU 70 + H ILE 11 OK 68 100 - 68 - 4.2/9796=11, 6952=9...(23) H VAL 29 + H ILE 11 OK 53 91 - 59 - 4.7/8734=9, 8737/4.0=8...(19) H PHE 79 - H ILE 11 OK 14 97 - 14 - 10282/4.5=2, 7140/4.6=2...(6) HE3 TRP 42 - H ILE 11 OK 10 99 - 10 - 10282/4.5=1, 121/3.6=1 H VAL 6 - H ILE 11 lone 4 73 - 5 - H HIS 111 - H ILE 11 lone 1 59 - 2 - Peak 6081 from nnoeabs.peaks (5.32, 8.97, 120.10 ppm; 2.78 A): 2 out of 2 assignments used, quality = 0.85: * HA PHE 10 + H ILE 11 OK 73 100 - 73 - 3.6=48, 3.0/6082=9...(15) HA ASP 26 + H ILE 11 OK 42 100 - 42 - 8060/4.0=6, 8059/4.0=5...(15) Peak 6082 from nnoeabs.peaks (2.82, 8.97, 120.10 ppm; 3.64 A): 3 out of 7 assignments used, quality = 0.86: * HB2 PHE 10 + H ILE 11 OK 79 100 - 79 - 4.6=51, 3.0/6081=22...(10) HE3 LYS 52 + H ILE 11 OK 23 95 - 24 - 123/3.6=5, 136=4...(8) HE3 LYS 84 + H ILE 11 OK 14 88 - 16 - 123/3.6=3, 136=2...(6) HD2 ARG 66 - H ILE 11 lone 8 84 - 9 - 123/3.6=2, 6073/4.7=1 HB2 ASN 78 - H ILE 11 lone 6 87 - 7 - 123/3.6=2, 2484/4.7=1 HB2 TRP 48 - H ILE 11 lone 5 63 - 8 - 5.3/9306=2, 11079/4.9=2 HB3 ASN 108 - H ILE 11 lone 4 99 - 4 - Peak 6083 from nnoeabs.peaks (2.66, 8.97, 120.10 ppm; 3.73 A): 4 out of 8 assignments used, quality = 0.92: * HB3 PHE 10 + H ILE 11 OK 83 100 - 83 - 4.6=55, 3.0/6081=23...(10) HB2 PHE 40 + H ILE 11 OK 29 100 - 29 - 3.0/8065=6, 124/3.6=4...(11) HG3 GLN 72 + H ILE 11 OK 20 84 - 24 - 9889=5, 3.5/6084=3...(10) HB3 ASP 65 + H ILE 11 OK 19 100 - 19 - 144=3, 124/3.6=3...(6) HE2 LYS 84 - H ILE 11 poor 9 65 - 14 - 1.8/6082=4, 124/3.6=2...(5) HB3 GLN 81 - H ILE 11 lone 7 77 - 10 - 5510/4.5=2, 124/3.6=1...(4) HB2 ASP 82 - H ILE 11 lone 3 93 - 4 - HB2 ASN 87 - H ILE 11 lone 2 73 - 2 - Peak 6084 from nnoeabs.peaks (7.04, 8.97, 120.10 ppm; 3.94 A): 3 out of 8 assignments used, quality = 0.93: * QD PHE 10 + H ILE 11 OK 88 100 - 88 - 4.5=68, 3.7/6081=21...(13) QE PHE 40 + H ILE 11 OK 27 92 - 30 - 4.4/6083=4, 10395/3.0=3...(12) HE22 GLN 72 + H ILE 11 OK 23 96 - 24 - 3.5/9889=6, 125/3.6=3...(9) HD21 ASN 68 - H ILE 11 OK 18 99 - 18 - 4.4/2147=3, 6075/4.7=3...(5) QE PHE 99 - H ILE 11 OK 15 100 - 15 - 125/3.6=2, 6075/4.7=2...(4) HE21 GLN 81 - H ILE 11 lone 9 92 - 10 - 125/3.6=1, 10974/4.6=1 HH2 TRP 48 - H ILE 11 poor 8 75 - 11 - 5.0/9306=3, 125/3.6=1 H LYS 58 - H ILE 11 lone 5 68 - 7 - Peak 6087 from nnoeabs.peaks (4.57, 8.97, 120.10 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HA ILE 11 + H ILE 11 OK 100 100 - 100 - 3.0=100 HA ASN 71 - H ILE 11 OK 30 85 - 35 - 2246=6, 3.6/6990=4...(16) HA THR 8 - H ILE 11 OK 26 87 - 30 - 3.6/8734=4, 3.2/6090=4...(13) HB THR 37 - H ILE 11 OK 15 90 - 17 - 2.1/8756=4, 9193/4.0=2...(4) HA ASP 65 - H ILE 11 OK 14 88 - 16 - 10466/4.5=4, 3.0/6083=3 HA ASP 18 - H ILE 11 OK 12 96 - 13 - 162/4.0=2, 154/4.0=2...(6) Peak 6088 from nnoeabs.peaks (1.63, 8.97, 120.10 ppm; 3.38 A): 2 out of 12 assignments used, quality = 0.94: * HB ILE 11 + H ILE 11 OK 87 100 - 87 - 4.0=62, 2.1/161=15...(17) HB ILE 28 + H ILE 11 OK 55 99 - 56 - 9034/3.6=8, 3.0/8756=8...(19) HB2 LEU 70 - H ILE 11 OK 28 85 - 33 - 4.0/6080=4, 2.9/6091=4...(16) HB2 GLN 50 - H ILE 11 OK 19 100 - 19 - 1.8/6090=5, 147/3.0=3...(8) HG13 ILE 67 - H ILE 11 OK 13 71 - 18 - 3.2/9742=3, 4.0/9741=3...(6) HD2 LYS 31 - H ILE 11 OK 11 100 - 11 - 3.0/6091=1, 147/3.0=1 HD3 LYS 31 - H ILE 11 OK 11 100 - 11 - 3.0/6091=1, 147/3.0=1 HB2 LEU 55 - H ILE 11 OK 10 82 - 13 - 1.8/6092=1, 147/3.0=1 HB3 LYS 13 - H ILE 11 OK 10 75 - 14 - 3.0/8787=3, 3.0/8787=3...(6) HD2 LYS 58 - H ILE 11 lone 8 99 - 8 - HB2 ARG 44 - H ILE 11 lone 3 99 - 3 - HB3 PRO 43 - H ILE 11 lone 3 99 - 3 - Peak 6089 from nnoeabs.peaks (0.85, 8.97, 120.10 ppm; 3.30 A): 3 out of 14 assignments used, quality = 0.94: * QG2 ILE 11 + H ILE 11 OK 86 100 - 86 - 4.0=56, 2.1/153=16...(18) QG2 VAL 25 + H ILE 11 OK 33 100 - 33 - 2.1/8756=11, 676=4...(11) QD1 LEU 12 + H ILE 11 OK 30 100 - 30 - 4.7/6095=7, 10291/3.0=4...(10) QD2 LEU 17 - H ILE 11 OK 25 99 - 25 - 4.0/8065=3, 148/3.0=3...(10) QD1 LEU 17 - H ILE 11 OK 22 96 - 23 - 4.0/8065=3, 148/3.0=3...(9) QD1 LEU 51 - H ILE 11 OK 12 100 - 12 - 148/3.0=1, 676=1 QG2 VAL 102 - H ILE 11 OK 10 98 - 11 - 8845/4.7=1, 2.1/9019=1 HG LEU 15 - H ILE 11 lone 9 99 - 9 - 3.0/8756=2, 8723/4.5=1 HB2 LYS 84 - H ILE 11 lone 8 98 - 8 - 5.0/6082=1, 8723/4.5=1 QD1 LEU 109 - H ILE 11 lone 8 99 - 8 - 148/3.0=1, 3040/4.9=1 QG1 VAL 103 - H ILE 11 lone 7 92 - 7 - HD2 LYS 98 - H ILE 11 lone 7 96 - 7 - 8723/4.5=1 QG1 VAL 6 - H ILE 11 lone 4 99 - 4 - QG2 VAL 6 - H ILE 11 lone 4 98 - 4 - Peak 6090 from nnoeabs.peaks (1.05, 8.97, 120.10 ppm; 3.59 A): 4 out of 4 assignments used, quality = 0.93: * HG12 ILE 11 + H ILE 11 OK 83 100 - 83 - 5.0=38, 2.9/153=15...(18) HB3 GLN 50 + H ILE 11 OK 25 94 - 26 - 157/4.0=5, 149/3.0=5...(9) QG2 THR 33 + H ILE 11 OK 24 75 - 32 - 9106/5.0=4, 165/4.0=4...(12) QG2 THR 8 + H ILE 11 OK 24 65 - 36 - 8022/4.7=5, 8025/4.5=5...(13) Peak 6091 from nnoeabs.peaks (1.42, 8.97, 120.10 ppm; 4.04 A): 2 out of 11 assignments used, quality = 0.96: * HG13 ILE 11 + H ILE 11 OK 91 100 - 91 - 5.0=54, 1.8/6090=23...(18) HG LEU 70 + H ILE 11 OK 50 100 - 51 - 2229=8, 158/4.0=5...(17) QB ALA 47 - H ILE 11 OK 37 100 - 37 - 8306/5.0=10, 8303/4.9=6...(10) HB3 LYS 52 - H ILE 11 OK 22 82 - 27 - 4.7/6082=3, 166/4.0=3...(11) HG LEU 17 - H ILE 11 OK 20 59 - 34 - 4.3/8065=4, 2.1/6089=4...(13) HB2 LEU 36 - H ILE 11 OK 17 65 - 26 - 9154/3.6=6, 3.1/9145=4...(9) HG2 LYS 31 - H ILE 11 OK 17 100 - 17 - 158/4.0=2, 150/3.0=2...(7) QB ALA 57 - H ILE 11 lone 6 93 - 6 - HB2 LYS 88 - H ILE 11 lone 6 75 - 7 - 6100/4.7=1 HB ILE 77 - H ILE 11 lone 3 59 - 5 - QB ALA 3 - H ILE 11 lone 1 63 - 1 - Peak 6092 from nnoeabs.peaks (0.77, 8.97, 120.10 ppm; 3.79 A): 3 out of 12 assignments used, quality = 0.98: * QD1 ILE 11 + H ILE 11 OK 88 100 - 88 - 4.9=46, 2.1/6090=20...(17) QG2 VAL 69 + H ILE 11 OK 65 98 - 66 - 2.1/9796=13, 9802/3.6=12...(20) QG2 ILE 28 + H ILE 11 OK 59 96 - 62 - 3.2/8756=9, 2.1/6088=8...(20) QG1 VAL 29 - H ILE 11 OK 39 97 - 41 - 11211/4.0=8, 9061/5.0=5...(12) QD2 LEU 36 - H ILE 11 OK 35 87 - 41 - 9161/3.6=8, 8238/4.5=6...(15) QD1 ILE 23 - H ILE 11 OK 25 98 - 26 - 185=4, 186/3.0=3...(9) HG2 LYS 52 - H ILE 11 OK 24 82 - 29 - 3.8/6082=4, 1537/4.6=2...(14) QG2 ILE 90 - H ILE 11 OK 22 96 - 22 - 3.2/8182=3, 159/4.0=2...(9) HB3 LEU 55 - H ILE 11 OK 19 100 - 19 - 1.8/6088=2, 151/3.0=1...(6) QD1 ILE 67 - H ILE 11 OK 17 68 - 26 - 3.1/9742=4, 4.2/9741=3...(6) QD2 LEU 109 - H ILE 11 OK 10 98 - 10 - 3033/4.0=2, 6101/4.7=1...(4) QG2 ILE 23 - H ILE 11 poor 9 63 - 15 - 3.3/185=2 Peak 6093 from nnoeabs.peaks (9.16, 8.97, 120.10 ppm; 3.98 A): 2 out of 3 assignments used, quality = 0.96: * H LEU 12 + H ILE 11 OK 87 100 - 87 - 4.7=62, 6096/3.0=29...(11) H GLN 27 + H ILE 11 OK 69 95 - 72 - 2.9/8065=14, 3.6/6081=13...(18) H TRP 16 - H ILE 11 OK 28 97 - 28 - 152/3.0=5, 168/4.0=5...(8) Peak 6094 from nnoeabs.peaks (9.16, 9.16, 127.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 12 + H LEU 12 OK 100 100 - 100 Peak 6095 from nnoeabs.peaks (8.97, 9.16, 127.98 ppm; 4.14 A): 2 out of 4 assignments used, quality = 0.95: * H ILE 11 + H LEU 12 OK 91 100 - 91 - 4.7=71, 3.0/6096=31...(12) H ASP 26 + H LEU 12 OK 44 73 - 59 - 3.0/687=9, 6319=9...(15) H ASN 71 - H LEU 12 OK 19 81 - 24 - 145/3.6=5, 161/4.3=4...(7) H GLY 30 - H LEU 12 OK 18 75 - 23 - 4.2/10344=6, 161/4.3=4...(7) Peak 6096 from nnoeabs.peaks (4.57, 9.16, 127.98 ppm; 2.71 A): 1 out of 6 assignments used, quality = 0.65: * HA ILE 11 + H LEU 12 OK 65 100 - 65 - 3.6=44, 3.0/160=8...(10) HA ASN 71 - H LEU 12 lone 8 85 - 9 - 162/4.3=1, 2.9/6095=1...(4) HA THR 8 - H LEU 12 lone 7 87 - 8 - 162/4.3=2, 154/4.4=1...(4) HB THR 37 - H LEU 12 lone 4 90 - 5 - HA ASP 18 - H LEU 12 lone 4 96 - 4 - HA ASP 65 - H LEU 12 lone 2 88 - 3 - Peak 6097 from nnoeabs.peaks (1.63, 9.16, 127.98 ppm; 3.58 A): 5 out of 12 assignments used, quality = 0.93: * HB ILE 11 + H LEU 12 OK 85 100 - 85 - 4.4=52, 3.0/6096=25...(13) HB ILE 28 + H LEU 12 OK 30 99 - 31 - 147/3.6=5, 163/4.3=5...(8) HB3 LYS 13 + H LEU 12 OK 16 75 - 21 - 4.0/6108=8, 3.0/6103=3...(6) HB2 GLN 50 + H LEU 12 OK 13 100 - 13 - 1.8/6099=5, 147/3.6=2...(4) HB2 LEU 70 + H LEU 12 OK 12 85 - 15 - 147/3.6=2, 2.9/6100=2...(5) HD2 LYS 31 - H LEU 12 lone 7 100 - 7 - 3.0/6100=1, 147/3.6=1 HD3 LYS 31 - H LEU 12 lone 7 100 - 7 - 3.0/6100=1, 147/3.6=1 HB2 LEU 55 - H LEU 12 lone 6 82 - 7 - 1.8/6101=1 HD2 LYS 58 - H LEU 12 lone 6 99 - 6 - HG13 ILE 67 - H LEU 12 lone 5 71 - 7 - HB2 ARG 44 - H LEU 12 lone 4 99 - 4 - HB3 PRO 43 - H LEU 12 lone 2 99 - 2 - Peak 6098 from nnoeabs.peaks (0.85, 9.16, 127.98 ppm; 2.98 A): 4 out of 14 assignments used, quality = 0.94: * QG2 ILE 11 + H LEU 12 OK 71 100 - 71 - 4.3=32, 3.2/6096=17...(13) QD1 LEU 12 + H LEU 12 OK 58 100 - 58 - 4.7=26, 2.1/6107=13...(10) QG2 VAL 25 + H LEU 12 OK 29 100 - 29 - 2.1/8974=4, 225=4...(12) QD2 LEU 17 + H LEU 12 OK 26 99 - 27 - 3.1/6104=4, 10212/4.7=4...(12) QG2 VAL 102 - H LEU 12 OK 22 98 - 22 - 10212/4.7=6, 10213/3.9=4...(8) QD1 LEU 17 - H LEU 12 OK 22 96 - 23 - 3.1/6104=4, 2.1/8845=2...(9) QD1 LEU 109 - H LEU 12 OK 15 99 - 15 - 2.1/6105=2, 4.0/8067=2...(5) HB2 LYS 84 - H LEU 12 OK 11 98 - 11 - 1.8/6105=1, 198/3.0=1 QD1 LEU 51 - H LEU 12 OK 10 100 - 10 - 225=1 QG1 VAL 103 - H LEU 12 OK 10 92 - 11 - 2.1/6104=2, 6115/4.6=1...(4) HD2 LYS 98 - H LEU 12 lone 8 96 - 8 - 10839/3.9=2 HG LEU 15 - H LEU 12 lone 7 99 - 8 - 2.1/411=1 QG1 VAL 6 - H LEU 12 lone 3 99 - 3 - QG2 VAL 6 - H LEU 12 lone 3 98 - 3 - Peak 6099 from nnoeabs.peaks (1.05, 9.16, 127.98 ppm; 3.97 A): 4 out of 4 assignments used, quality = 0.89: * HG12 ILE 11 + H LEU 12 OK 77 100 - 77 - 3.8/6096=23, 176=19...(12) QG2 THR 33 + H LEU 12 OK 25 75 - 34 - 8227=7, 2.1/9113=6...(10) HB3 GLN 50 + H LEU 12 OK 21 94 - 23 - 157/4.4=5, 165/4.3=5...(5) QG2 THR 8 + H LEU 12 OK 15 65 - 22 - 102/3.6=4, 8691/4.4=4...(6) Peak 6100 from nnoeabs.peaks (1.42, 9.16, 127.98 ppm; 4.61 A): 3 out of 11 assignments used, quality = 0.93: * HG13 ILE 11 + H LEU 12 OK 85 100 - 85 - 3.8/6096=29, 1.8/6099=26...(14) HB2 LEU 36 + H LEU 12 OK 38 65 - 58 - 3.1/9142=10, 1.8/9141=9...(21) HG LEU 70 + H LEU 12 OK 30 100 - 30 - 2229/4.7=6, 166/4.3=5...(6) QB ALA 47 - H LEU 12 OK 26 100 - 27 - 166/4.3=5, 8306/6099=5...(7) HG LEU 17 - H LEU 12 OK 25 59 - 42 - 3.0/6104=8, 2.1/8845=7...(15) HB3 LYS 52 - H LEU 12 OK 18 82 - 22 - 166/4.3=3, 158/4.4=3...(9) HB2 LYS 88 - H LEU 12 OK 16 75 - 21 - 3406/3.9=3, 10077/3.9=3...(8) HG2 LYS 31 - H LEU 12 OK 16 100 - 16 - 158/4.4=2, 150/3.6=2...(6) QB ALA 57 - H LEU 12 lone 4 93 - 4 - HB ILE 77 - H LEU 12 lone 3 59 - 5 - QB ALA 3 - H LEU 12 lone 1 63 - 1 - Peak 6101 from nnoeabs.peaks (0.77, 9.16, 127.98 ppm; 3.81 A): 5 out of 12 assignments used, quality = 0.95: * QD1 ILE 11 + H LEU 12 OK 75 100 - 75 - 4.2/6096=19, 2.1/6099=18...(14) QD2 LEU 36 + H LEU 12 OK 42 87 - 49 - 2.1/9142=9, 3.1/9140=5...(20) QG2 ILE 28 + H LEU 12 OK 33 96 - 35 - 2.1/6097=6, 3.2/8067=5...(9) QG2 VAL 69 + H LEU 12 OK 31 98 - 32 - 9800/3.6=8, 8461/4.7=5...(10) QG1 VAL 29 + H LEU 12 OK 31 97 - 32 - 11211/4.3=7, 2.1/10344=6...(9) QG2 ILE 90 - H LEU 12 OK 28 96 - 30 - 3.2/6107=5, 3550/3.0=3...(11) QD2 LEU 109 - H LEU 12 OK 25 98 - 25 - 2.1/6105=3, 4.0/8067=3...(12) QD1 ILE 23 - H LEU 12 OK 25 98 - 25 - 192=4, 10311/3.9=3...(10) HG2 LYS 52 - H LEU 12 OK 13 82 - 16 - 2.9/6103=2, 10842/3.9=2...(8) HB3 LEU 55 - H LEU 12 OK 12 100 - 11 - 1.8/6097=1, 167/4.3=1...(4) QG2 ILE 23 - H LEU 12 poor 10 63 - 15 - 3.3/192=3, 10842/3.9=2...(5) QD1 ILE 67 - H LEU 12 poor 7 68 - 11 - 8441/4.6=2 Peak 6102 from nnoeabs.peaks (4.68, 9.16, 127.98 ppm; 3.68 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 12 + H LEU 12 OK 100 100 - 100 - 3.0=100 HA LEU 36 - H LEU 12 OK 24 77 - 32 - 4.0/9142=5, 3.0/9140=5...(13) HA SER 105 - H LEU 12 OK 23 96 - 24 - 3.0/10733=4, 202/3.9=3...(11) HA TRP 16 - H LEU 12 OK 21 85 - 24 - 412=5, 3.0/432=3...(11) HA ILE 90 - H LEU 12 OK 21 100 - 21 - 4.2/6107=4, 202/3.9=3...(10) HA HIS 7 - H LEU 12 lone 9 100 - 9 - 412=1 HA ASN 108 - H LEU 12 lone 8 100 - 8 - 10736/4.7=2, 202/3.9=1 Peak 6103 from nnoeabs.peaks (1.18, 9.16, 127.98 ppm; 3.31 A): 7 out of 9 assignments used, quality = 0.93: * HB2 LEU 12 + H LEU 12 OK 81 100 - 81 - 3.9=62, 1.8/6104=16...(11) QD1 LEU 36 + H LEU 12 OK 28 75 - 37 - 9142=5, 1058/3.0=4...(16) HG3 LYS 13 + H LEU 12 OK 16 73 - 22 - 4.9/6108=5, 8789/3.0=2...(10) HG2 LYS 13 + H LEU 12 OK 16 73 - 22 - 4.9/6108=5, 8789/3.0=2...(10) HG2 LYS 88 + H LEU 12 OK 12 96 - 13 - 195/3.0=2, 211/3.9=2...(5) HD3 LYS 52 + H LEU 12 OK 11 88 - 12 - 8757/4.4=2, 8758/3.6=2...(4) HG2 LYS 84 + H LEU 12 OK 10 85 - 12 - 195/3.0=2, 3.0/6105=1...(5) HD2 LYS 84 - H LEU 12 lone 9 92 - 9 - 3.8/6105=1, 195/3.0=1, 235/4.7=1 HB2 LYS 98 - H LEU 12 lone 6 70 - 9 - 195/3.0=1, 235/4.7=1, 211/3.9=1 Peak 6104 from nnoeabs.peaks (1.86, 9.16, 127.98 ppm; 3.29 A): 4 out of 13 assignments used, quality = 0.91: * HB3 LEU 12 + H LEU 12 OK 80 100 - 80 - 3.9=60, 1.8/201=17...(11) HB2 LEU 17 + H LEU 12 OK 34 100 - 35 - 209=5, 8055/4.3=5...(15) HB VAL 76 + H LEU 12 OK 22 95 - 23 - 9952/4.7=9, 204/3.9=3...(7) HB VAL 103 + H LEU 12 OK 16 100 - 16 - 6113/4.6=3, 204/3.9=2...(8) HB3 GLN 96 - H LEU 12 lone 6 99 - 6 - HB2 GLN 89 - H LEU 12 lone 4 100 - 4 - HB3 GLN 86 - H LEU 12 lone 4 75 - 6 - 10670/3.9=1 HB3 ARG 44 - H LEU 12 lone 4 90 - 4 - HB2 GLU 110 - H LEU 12 lone 3 81 - 4 - HB3 GLU 110 - H LEU 12 lone 3 70 - 4 - HB3 GLU 56 - H LEU 12 lone 2 77 - 3 - HG3 PRO 35 - H LEU 12 lone 2 61 - 3 - HG3 GLU 56 - H LEU 12 lone 2 71 - 2 - Peak 6105 from nnoeabs.peaks (1.53, 9.16, 127.98 ppm; 4.40 A): 3 out of 10 assignments used, quality = 0.94: * HG LEU 12 + H LEU 12 OK 87 100 - 87 - 5.3=57, 2.1/6107=27...(9) QB ALA 73 + H LEU 12 OK 34 100 - 34 - 8494/4.7=12, 8492/4.7=5...(7) HG LEU 109 + H LEU 12 OK 32 100 - 33 - 223/4.7=5, 3.7/8067=4...(12) HG LEU 36 - H LEU 12 OK 31 61 - 51 - 2.1/9142=11, 3.0/9140=7...(16) HB3 LEU 109 - H LEU 12 OK 26 82 - 32 - 3.0/8067=5, 3.0/217=3...(13) HB3 LYS 84 - H LEU 12 OK 25 99 - 25 - 197/3.0=3, 205/3.9=3...(12) HD3 LYS 88 - H LEU 12 OK 21 100 - 21 - 205/3.9=3, 197/3.0=3...(10) HD2 LYS 88 - H LEU 12 OK 21 100 - 21 - 205/3.9=3, 197/3.0=3...(10) HB3 LEU 83 - H LEU 12 OK 12 79 - 15 - 3.1/6107=5, ~199=3...(6) HB3 LYS 58 - H LEU 12 lone 6 85 - 7 - 3.6/6097=1, 6114/4.6=1 Peak 6106 from nnoeabs.peaks (0.85, 9.16, 127.98 ppm; 3.00 A): 4 out of 14 assignments used, quality = 0.94: QG2 ILE 11 + H LEU 12 OK 71 100 - 71 - 4.3=33, 3.2/6096=17...(13) * QD1 LEU 12 + H LEU 12 OK 59 100 - 59 - 4.7=26, 2.1/6107=13...(10) QG2 VAL 25 + H LEU 12 OK 29 100 - 30 - 2.1/8974=4, 225=4...(12) QD2 LEU 17 + H LEU 12 OK 27 100 - 27 - 3.1/6104=4, 10212/4.7=4...(12) QG2 VAL 102 - H LEU 12 OK 23 100 - 23 - 10212/4.7=6, 10213/3.9=4...(8) QD1 LEU 17 - H LEU 12 OK 22 99 - 23 - 3.1/6104=4, 2.1/8845=2...(9) QD1 LEU 109 - H LEU 12 OK 16 100 - 16 - 2.1/6105=2, 4.0/8067=2...(5) HB2 LYS 84 - H LEU 12 OK 11 99 - 11 - 1.8/6105=1, 198/3.0=1 QD1 LEU 51 - H LEU 12 OK 10 99 - 10 - 225=1 QG1 VAL 103 - H LEU 12 poor 9 85 - 11 - 2.1/6104=2, 6115/4.6=1...(4) HG LEU 15 - H LEU 12 lone 8 100 - 8 - 2.1/411=1 HD2 LYS 98 - H LEU 12 lone 7 91 - 8 - 10839/3.9=1 QG1 VAL 6 - H LEU 12 lone 4 100 - 3 - QG2 VAL 6 - H LEU 12 lone 3 99 - 3 - Peak 6107 from nnoeabs.peaks (0.63, 9.16, 127.98 ppm; 4.00 A): 3 out of 3 assignments used, quality = 0.91: * QD2 LEU 12 + H LEU 12 OK 85 100 - 85 - 4.7=63, 3.1/201=18...(10) QD1 ILE 90 + H LEU 12 OK 25 71 - 35 - 199/3.0=5, 207/3.9=5...(13) QD1 LEU 83 + H LEU 12 OK 18 84 - 22 - 199/3.0=5, 207/3.9=4...(7) Peak 6108 from nnoeabs.peaks (8.85, 9.16, 127.98 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.97: * H LYS 13 + H LEU 12 OK 97 100 - 97 - 4.6=90, 6111/3.0=27...(14) H SER 105 - H LEU 12 OK 41 99 - 42 - 10733=8, 7298/3.0=8...(10) H GLU 101 - H LEU 12 OK 30 100 - 30 - 8739/4.3=6, 200/3.0=5...(8) H ALA 64 - H LEU 12 OK 18 100 - 18 - 200/3.0=3, 208/3.9=2...(7) H TRP 80 - H LEU 12 OK 13 79 - 16 - 10002/4.7=3, 200/3.0=2...(7) Peak 6109 from nnoeabs.peaks (8.85, 8.85, 126.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 13 + H LYS 13 OK 100 100 - 100 Peak 6110 from nnoeabs.peaks (9.16, 8.85, 126.44 ppm; 5.44 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 12 + H LYS 13 OK 100 100 - 100 - 4.6=100 H GLN 27 + H LYS 13 OK 55 95 - 58 - 4.7/8976=13, 193/3.6=9...(18) H TRP 16 - H LYS 13 OK 38 97 - 39 - 193/3.6=9, 201/4.5=7...(9) Peak 6111 from nnoeabs.peaks (4.68, 8.85, 126.44 ppm; 3.16 A): 3 out of 7 assignments used, quality = 0.86: * HA LEU 12 + H LYS 13 OK 81 100 - 81 - 3.6=70, 3.8/6116=9...(9) HA SER 105 + H LYS 13 OK 14 96 - 15 - 2936=4, 202/4.5=2...(5) HA LEU 36 + H LYS 13 OK 12 77 - 16 - 3.0/6122=2, 8789/4.9=2...(7) HA ILE 90 - H LYS 13 lone 9 100 - 9 - 4.2/6116=2, 202/4.5=2...(4) HA TRP 16 - H LYS 13 lone 8 85 - 10 - 2.9/6110=2, 3.0/11048=1...(4) HA ASN 108 - H LYS 13 lone 4 100 - 4 - HA HIS 7 - H LYS 13 lone 3 100 - 3 - Peak 6112 from nnoeabs.peaks (1.18, 8.85, 126.44 ppm; 3.96 A): 3 out of 9 assignments used, quality = 0.98: * HB2 LEU 12 + H LYS 13 OK 86 100 - 86 - 4.5=66, 3.0/6111=22...(7) HG3 LYS 13 + H LYS 13 OK 60 73 - 82 - 4.9=54, 3.0/6118=14...(15) HG2 LYS 13 + H LYS 13 OK 60 73 - 82 - 4.9=54, 3.0/6118=14...(15) QD1 LEU 36 - H LYS 13 OK 23 75 - 31 - 1058/3.6=5, 9142/4.6=4...(11) HB2 LYS 98 - H LYS 13 OK 20 70 - 28 - 1.8/6118=6, 3.0/8792=5...(8) HG2 LYS 88 - H LYS 13 OK 15 96 - 16 - 1.8/6118=3, 195/3.6=3...(6) HD3 LYS 52 - H LYS 13 OK 14 88 - 16 - 3.4/8792=3, 2.9/8805=2...(5) HG2 LYS 84 - H LYS 13 poor 9 85 - 10 - 3.0/6114=2, 195/3.6=2...(5) HD2 LYS 84 - H LYS 13 lone 8 92 - 9 - 3.8/6114=2, 195/3.6=1...(4) Peak 6113 from nnoeabs.peaks (1.86, 8.85, 126.44 ppm; 4.72 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LEU 12 + H LYS 13 OK 100 100 - 100 - 4.5=100 HB VAL 103 + H LYS 13 OK 77 100 - 78 - 10228/2.9=32, ~10230=15...(14) HB2 LEU 17 - H LYS 13 OK 36 100 - 37 - 196/3.6=6, 6104/4.6=6...(9) HB VAL 76 - H LYS 13 OK 35 95 - 37 - 9952/6116=7, 204/4.5=6...(8) HB3 GLN 96 - H LYS 13 OK 11 99 - 11 - 204/4.5=2, 196/3.6=1...(4) HB3 GLN 86 - H LYS 13 poor 9 75 - 12 - 10670/4.5=2, 196/3.6=1 HB3 ARG 44 - H LYS 13 lone 9 90 - 10 - HB2 GLN 89 - H LYS 13 lone 7 100 - 7 - 196/3.6=1, 204/4.5=1 HB3 GLU 56 - H LYS 13 lone 7 77 - 8 - 4.0/6126=2, 1719/4.6=2 HG3 GLU 56 - H LYS 13 lone 6 71 - 8 - 8811/4.6=2, 5.2/6126=2 HB2 GLU 110 - H LYS 13 lone 5 81 - 6 - HB3 GLU 110 - H LYS 13 lone 5 70 - 7 - 10670/4.5=1 HG3 PRO 35 - H LYS 13 lone 2 61 - 4 - Peak 6114 from nnoeabs.peaks (1.53, 8.85, 126.44 ppm; 3.73 A): 8 out of 10 assignments used, quality = 0.84: * HG LEU 12 + H LYS 13 OK 57 100 - 57 - 2.1/6116=18, 3.7/6111=17...(7) HG LEU 109 + H LYS 13 OK 17 100 - 17 - 224=4, 197/3.6=2...(7) QB ALA 73 + H LYS 13 OK 17 100 - 17 - 8494/6116=3, 205/4.5=3...(5) HD2 LYS 88 + H LYS 13 OK 12 100 - 12 - 3.0/6118=2, 197/3.6=2...(6) HD3 LYS 88 + H LYS 13 OK 12 100 - 12 - 3.0/6118=2, 197/3.6=2...(6) HG LEU 36 + H LYS 13 OK 12 61 - 19 - 2.1/6121=3, 3.7/6111=3...(6) HB3 LYS 84 + H LYS 13 OK 12 99 - 12 - 197/3.6=2, 205/4.5=2...(5) HB3 LEU 109 + H LYS 13 OK 11 82 - 13 - 3.0/224=3, 197/3.6=2...(6) HB3 LEU 83 - H LYS 13 lone 7 79 - 9 - 3.1/6116=4 HB3 LYS 58 - H LYS 13 lone 6 85 - 8 - 3.0/6118=2, 3.6/6119=1 Peak 6115 from nnoeabs.peaks (0.85, 8.85, 126.44 ppm; 3.21 A): 6 out of 14 assignments used, quality = 0.93: * QD1 LEU 12 + H LYS 13 OK 52 100 - 52 - 2.1/6116=12, 3.8/6111=12...(7) QG2 ILE 11 + H LYS 13 OK 38 100 - 38 - 8739=8, 168/4.6=7...(11) QG1 VAL 103 + H LYS 13 OK 35 85 - 41 - ~10228=9, 10232/2.9=9...(14) QG2 VAL 25 + H LYS 13 OK 34 100 - 34 - 3.2/10800=9, 232=7...(8) QG2 VAL 102 + H LYS 13 OK 29 100 - 29 - 2.1/8793=7, 10301=4...(8) HD2 LYS 98 + H LYS 13 OK 21 91 - 23 - 3.0/8792=3, 2739/4.0=3...(9) QD2 LEU 17 - H LYS 13 OK 20 100 - 20 - 10301=3, 10213/4.5=2...(7) QD1 LEU 51 - H LYS 13 OK 19 99 - 19 - 232=4, 2.1/8792=3, 3.1/6122=1 QD1 LEU 17 - H LYS 13 OK 15 99 - 15 - 2.1/10301=3, 476/4.5=2...(6) QD1 LEU 109 - H LYS 13 OK 13 100 - 13 - 2.1/6114=3, 3.1/6114=1 HB2 LYS 84 - H LYS 13 lone 9 99 - 9 - 1.8/6114=2, 198/3.6=1 HG LEU 15 - H LYS 13 lone 7 100 - 7 - 3.0/8805=1 QG1 VAL 6 - H LYS 13 lone 6 100 - 6 - QG2 VAL 6 - H LYS 13 lone 5 99 - 5 - Peak 6116 from nnoeabs.peaks (0.63, 8.85, 126.44 ppm; 4.37 A): 3 out of 3 assignments used, quality = 0.82: * QD2 LEU 12 + H LYS 13 OK 72 100 - 73 - 3.8/6111=22, 240=17...(16) QD1 ILE 90 + H LYS 13 OK 18 71 - 26 - 199/3.6=5, 207/4.5=5...(7) QD1 LEU 83 + H LYS 13 OK 18 84 - 21 - 199/3.6=5, 207/4.5=4...(5) Peak 6117 from nnoeabs.peaks (5.15, 8.85, 126.44 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 13 + H LYS 13 OK 100 100 - 100 - 2.9=100 HA ASP 46 - H LYS 13 OK 36 88 - 41 - 264/4.0=8, 253/4.0=7...(14) Peak 6118 from nnoeabs.peaks (1.31, 8.85, 126.44 ppm; 4.01 A): 1 out of 8 assignments used, quality = 0.98: * HB2 LYS 13 + H LYS 13 OK 98 100 - 98 - 4.0=97, 3.0/274=10...(10) HB3 LYS 98 - H LYS 13 OK 34 100 - 34 - 3.0/8792=5, 265/4.0=5...(15) HG2 ARG 66 - H LYS 13 OK 27 95 - 28 - 265/4.0=5, 4.6/6852=4...(12) HG3 LYS 88 - H LYS 13 OK 17 98 - 17 - 10086/4.5=3, 3439/4.5=2...(5) HG2 LYS 58 - H LYS 13 OK 15 82 - 18 - 265/4.0=3, 1.8/6122=3...(9) HG12 ILE 28 - H LYS 13 poor 10 61 - 16 - 1.8/8805=3, 8053/8739=2...(5) QB ALA 93 - H LYS 13 lone 6 100 - 6 - 11034/11015=1 HB ILE 61 - H LYS 13 lone 4 68 - 6 - Peak 6119 from nnoeabs.peaks (1.60, 8.85, 126.44 ppm; 4.12 A): 1 out of 17 assignments used, quality = 1.00: * HB3 LYS 13 + H LYS 13 OK 100 100 - 100 - 4.0=100 HB ILE 11 - H LYS 13 OK 33 75 - 44 - 2.1/8739=13, 4.4/6108=10...(10) HB2 ARG 66 - H LYS 13 OK 28 99 - 29 - 3.9/6852=5, 2.9/6118=4...(9) HG13 ILE 67 - H LYS 13 OK 18 100 - 18 - 2.1/8441=6, 5.1/9739=3...(4) HB ILE 28 - H LYS 13 OK 17 92 - 19 - 3.0/8805=3, 751/4.6=2...(6) HG LEU 36 - H LYS 13 OK 17 70 - 24 - 3.0/6122=4, 2.1/6121=4...(9) HD2 LYS 58 - H LYS 13 OK 16 91 - 18 - 255/4.0=3, 3.0/6118=2...(7) QB ALA 62 - H LYS 13 OK 13 87 - 15 - 10459=4, 3.7/6826=3, 9646/6852=1 HB2 LEU 55 - H LYS 13 OK 12 100 - 12 - 1669/4.6=2, 4.6/6126=1 HG13 ILE 77 - H LYS 13 lone 8 82 - 10 - 1.8/8792=3, 4.1/2426=1 HB2 LEU 70 - H LYS 13 lone 7 100 - 7 - HB2 ARG 44 - H LYS 13 lone 6 91 - 6 - HB2 GLN 50 - H LYS 13 lone 5 85 - 6 - HD2 LYS 31 - H LYS 13 lone 4 87 - 4 - HD3 LYS 31 - H LYS 13 lone 4 87 - 4 - HG2 ARG 44 - H LYS 13 lone 3 82 - 4 - HG3 ARG 44 - H LYS 13 lone 3 79 - 4 - Peak 6120 from nnoeabs.peaks (1.15, 8.85, 126.44 ppm; 3.62 A): 3 out of 11 assignments used, quality = 0.97: * HG2 LYS 13 + H LYS 13 OK 75 100 - 75 - 4.9=41, 3.0/6118=11...(16) HG3 LYS 13 + H LYS 13 OK 75 100 - 75 - 4.9=41, 3.0/6118=11...(16) HB2 LEU 12 + H LYS 13 OK 56 73 - 76 - 4.5=50, 3.0/6111=19...(7) QD1 LEU 36 - H LYS 13 OK 31 100 - 31 - 1058/3.6=6, 9142/4.6=4...(10) HB2 LYS 98 - H LYS 13 OK 27 100 - 27 - 1.8/6118=5, 3.0/8792=4...(7) HB VAL 14 - H LYS 13 OK 25 84 - 29 - ~8813=10, 2.1/8792=9...(5) HG3 ARG 66 - H LYS 13 OK 19 95 - 20 - 1.8/6118=4, 4.6/6852=3...(6) HD3 LYS 98 - H LYS 13 OK 14 68 - 20 - 3.0/8792=4, 3.5/6118=3...(6) HD3 LYS 52 - H LYS 13 OK 13 99 - 14 - 3.4/8792=2, 2.9/8805=2 HG LEU 51 - H LYS 13 poor 9 61 - 15 - 2.1/8792=4, 2.1/232=3 QG2 THR 5 - H LYS 13 lone 1 96 - 1 - Peak 6121 from nnoeabs.peaks (1.15, 8.85, 126.44 ppm; 3.62 A): 3 out of 11 assignments used, quality = 0.97: HG2 LYS 13 + H LYS 13 OK 75 100 - 75 - 4.9=41, 3.0/6118=11...(16) * HG3 LYS 13 + H LYS 13 OK 75 100 - 75 - 4.9=41, 3.0/6118=11...(16) HB2 LEU 12 + H LYS 13 OK 56 73 - 76 - 4.5=50, 3.0/6111=19...(7) QD1 LEU 36 - H LYS 13 OK 31 100 - 31 - 1058/3.6=6, 9142/4.6=4...(10) HB2 LYS 98 - H LYS 13 OK 27 100 - 27 - 1.8/6118=5, 3.0/8792=4...(7) HB VAL 14 - H LYS 13 OK 25 84 - 29 - ~8813=10, 2.1/8792=9...(5) HG3 ARG 66 - H LYS 13 OK 19 95 - 20 - 1.8/6118=4, 4.6/6852=3...(6) HD3 LYS 98 - H LYS 13 OK 14 68 - 20 - 3.0/8792=4, 3.5/6118=3...(6) HD3 LYS 52 - H LYS 13 OK 13 99 - 14 - 3.4/8792=2, 2.9/8805=2 HG LEU 51 - H LYS 13 poor 9 61 - 15 - 2.1/8792=4, 2.1/232=3 QG2 THR 5 - H LYS 13 lone 1 96 - 1 - Peak 6122 from nnoeabs.peaks (1.48, 8.85, 126.44 ppm; 3.75 A): 6 out of 10 assignments used, quality = 0.94: HD3 LYS 13 + H LYS 13 OK 62 100 - 62 - 5.8=27, 3.8/6118=10...(12) * HD2 LYS 13 + H LYS 13 OK 62 100 - 62 - 5.8=27, 3.8/6118=10...(12) HB2 LEU 36 + H LYS 13 OK 26 92 - 29 - 1026/3.6=4, 9140/4.6=4...(10) QB ALA 45 + H LYS 13 OK 23 99 - 24 - 8298/2.9=5, 5.0/10800=4...(8) HG3 LYS 58 + H LYS 13 OK 14 98 - 15 - 1.8/6118=2, 269/4.0=2...(6) HB3 LEU 51 + H LYS 13 OK 14 100 - 14 - 3.1/8792=4, 3.1/232=2 HB2 LEU 109 - H LYS 13 lone 9 100 - 9 - 3.0/224=3, 3.1/6115=1 HB ILE 77 - H LYS 13 lone 7 95 - 8 - 3.0/8792=2, 3.0/2426=1 HG2 PRO 43 - H LYS 13 lone 3 100 - 3 - QB ALA 57 - H LYS 13 lone 3 63 - 4 - 9534/4.6=1 Peak 6123 from nnoeabs.peaks (1.48, 8.85, 126.44 ppm; 3.75 A): 6 out of 10 assignments used, quality = 0.94: * HD3 LYS 13 + H LYS 13 OK 62 100 - 62 - 5.8=27, 3.8/6118=10...(12) HD2 LYS 13 + H LYS 13 OK 62 100 - 62 - 5.8=27, 3.8/6118=10...(12) HB2 LEU 36 + H LYS 13 OK 26 92 - 29 - 1026/3.6=4, 9140/4.6=4...(10) QB ALA 45 + H LYS 13 OK 23 99 - 24 - 8298/2.9=5, 5.0/10800=4...(8) HG3 LYS 58 + H LYS 13 OK 14 98 - 15 - 1.8/6118=2, 269/4.0=2...(6) HB3 LEU 51 + H LYS 13 OK 14 100 - 14 - 3.1/8792=4, 3.1/232=2 HB2 LEU 109 - H LYS 13 lone 9 100 - 9 - 3.0/224=3, 3.1/6115=1 HB ILE 77 - H LYS 13 lone 7 95 - 8 - 3.0/8792=2, 3.0/2426=1 HG2 PRO 43 - H LYS 13 lone 3 100 - 3 - QB ALA 57 - H LYS 13 lone 3 63 - 4 - 9534/4.6=1 Peak 6126 from nnoeabs.peaks (8.54, 8.85, 126.44 ppm; 6.00 A): 2 out of 6 assignments used, quality = 1.00: * H VAL 14 + H LYS 13 OK 100 100 - 100 - 4.6=100 H ILE 67 + H LYS 13 OK 53 100 - 53 - 9739=9, 4.6/6852=9...(14) H ASP 46 - H LYS 13 OK 40 77 - 52 - 3.0/6117=13, 251/2.9=10...(11) H ILE 28 - H LYS 13 OK 39 85 - 46 - 4.5/6110=9, 6350/4.6=9...(16) H GLU 56 - H LYS 13 OK 26 100 - 26 - 273/4.0=4, 251/2.9=3...(8) H SER 9 - H LYS 13 poor 7 63 - 11 - 8735/8739=2, 8741/8738=1 Peak 6127 from nnoeabs.peaks (8.54, 8.54, 119.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 14 + H VAL 14 OK 100 100 - 100 Peak 6128 from nnoeabs.peaks (8.85, 8.54, 119.92 ppm; 4.65 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 13 + H VAL 14 OK 100 100 - 100 - 4.6=100 H SER 105 + H VAL 14 OK 62 99 - 63 - 3.6/10803=27, 10248=20...(12) H ALA 64 - H VAL 14 OK 39 100 - 39 - 9698=9, 2.9/9693=5...(12) H GLU 101 - H VAL 14 OK 17 100 - 17 - 10203/10219=3, 252/4.6=2...(6) H TRP 80 - H VAL 14 OK 10 79 - 13 - 10001/4.0=3, 357/4.0=2 Peak 6129 from nnoeabs.peaks (5.15, 8.54, 119.92 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.97: * HA LYS 13 + H VAL 14 OK 97 100 - 97 - 3.6=96, 8813/4.0=13...(10) HA ASP 46 - H VAL 14 OK 25 88 - 28 - 264/4.6=5, 253/4.6=5...(10) Peak 6138 from nnoeabs.peaks (5.36, 8.54, 119.92 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 14 + H VAL 14 OK 100 100 - 100 - 3.0=100 HG1 THR 37 - H VAL 14 OK 32 100 - 32 - 347/4.0=7, 353/4.0=7...(7) Peak 6139 from nnoeabs.peaks (1.12, 8.54, 119.92 ppm; 4.08 A): 3 out of 12 assignments used, quality = 1.00: * HB VAL 14 + H VAL 14 OK 100 100 - 100 - 4.0=100 HG3 LYS 13 + H VAL 14 OK 63 84 - 75 - 5.0=55, 3.9/6129=23...(10) HG2 LYS 13 + H VAL 14 OK 63 84 - 75 - 5.0=55, 3.9/6129=23...(10) HD3 LYS 98 - H VAL 14 OK 38 99 - 38 - ~10851=6, 3.0/6140=5...(14) HG3 ARG 66 - H VAL 14 OK 36 99 - 36 - 1.8/2060=6, 2.9/2051=4...(12) HB2 LYS 98 - H VAL 14 OK 33 87 - 39 - ~10851=6, 3.0/6140=5...(16) HG LEU 51 - H VAL 14 OK 27 98 - 28 - 2.1/6140=5, ~8782=4...(8) HB2 LEU 51 - H VAL 14 OK 22 93 - 23 - 3.1/6140=4, 1455/4.0=3...(9) QD1 LEU 36 - H VAL 14 OK 16 82 - 19 - 9170/4.0=2, 268/4.6=2...(9) HD3 LYS 52 - H VAL 14 OK 16 68 - 24 - 2.9/6141=3, 3.4/6140=3...(9) QG2 THR 8 - H VAL 14 lone 3 59 - 5 - QG2 THR 5 - H VAL 14 lone 2 99 - 2 - Peak 6140 from nnoeabs.peaks (0.50, 8.54, 119.92 ppm; 4.35 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 14 + H VAL 14 OK 100 100 - 100 - 4.0=100 HG3 LYS 98 - H VAL 14 OK 38 82 - 46 - ~10851=8, 343/3.0=6...(15) QD2 LEU 51 - H VAL 14 OK 32 85 - 37 - 10422/4.6=5, 10911/4.0=5...(10) HB2 LYS 52 - H VAL 14 OK 24 79 - 30 - 343/3.0=4, 349/4.0=4...(12) HG12 ILE 77 - H VAL 14 OK 16 100 - 16 - 343/3.0=3, 349/4.0=3...(5) Peak 6141 from nnoeabs.peaks (0.95, 8.54, 119.92 ppm; 4.50 A): 1 out of 7 assignments used, quality = 1.00: * QG1 VAL 14 + H VAL 14 OK 100 100 - 100 - 4.0=100 HG13 ILE 28 - H VAL 14 OK 44 100 - 44 - 775=6, 1.8/767=5...(17) HG3 LYS 52 - H VAL 14 OK 35 99 - 35 - 350/4.0=5, 356/4.0=5...(12) QG1 VAL 76 - H VAL 14 OK 34 100 - 34 - 10930/4.0=8, ~10851=6...(10) QG1 VAL 25 - H VAL 14 OK 27 82 - 32 - 8805/4.6=6, ~8782=4...(11) HB2 LEU 15 - H VAL 14 OK 21 99 - 21 - 6148/4.6=7, 350/4.0=2...(6) QG2 THR 74 - H VAL 14 OK 11 97 - 11 - 356/4.0=2, 10930/4.0=1...(5) Peak 6142 from nnoeabs.peaks (8.89, 8.54, 119.92 ppm; 4.84 A): 3 out of 5 assignments used, quality = 1.00: * H LEU 15 + H VAL 14 OK 100 100 - 100 - 4.6=100 H ALA 24 + H VAL 14 OK 55 82 - 67 - 10317/3.0=18...(12) H SER 105 + H VAL 14 OK 49 79 - 62 - 3.6/10803=29, 10248=18...(12) H TRP 80 - H VAL 14 OK 15 99 - 16 - 10001/4.0=4, 357/4.0=4 H GLU 101 - H VAL 14 poor 7 59 - 12 - 10203/10219=2, 252/4.6=2...(4) Peak 6143 from nnoeabs.peaks (8.89, 8.89, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 15 + H LEU 15 OK 100 100 - 100 Peak 6145 from nnoeabs.peaks (5.36, 8.89, 126.92 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 14 + H LEU 15 OK 100 100 - 100 - 3.6=100 HG1 THR 37 - H LEU 15 OK 19 100 - 19 - 353/4.2=5, 347/4.6=4...(4) Peak 6146 from nnoeabs.peaks (1.12, 8.89, 126.92 ppm; 4.71 A): 1 out of 12 assignments used, quality = 1.00: * HB VAL 14 + H LEU 15 OK 100 100 - 100 - 4.6=100 HG LEU 51 - H LEU 15 OK 32 98 - 33 - 2.1/10422=12, 1471/4.2=5...(10) HD3 LYS 52 - H LEU 15 OK 28 68 - 42 - 2.9/10804=6, 2.9/6148=6...(13) HB2 LEU 51 - H LEU 15 OK 27 93 - 29 - 3.1/10422=10, 1455/4.2=4...(10) HD3 LYS 98 - H LEU 15 OK 26 99 - 26 - 354/4.2=5, 360/4.2=4...(8) QD1 LEU 36 - H LEU 15 OK 25 82 - 30 - 8251/4.8=7, 9142/4.6=5...(10) HB2 LYS 98 - H LEU 15 OK 22 87 - 25 - 2701/4.2=4, 3.0/6147=4...(8) HG2 LYS 13 - H LEU 15 OK 20 84 - 24 - 3.9/8828=11, 6139/4.6=4...(5) HG3 LYS 13 - H LEU 15 OK 20 84 - 24 - 3.9/8828=11, 6139/4.6=4...(5) HG3 ARG 66 - H LEU 15 OK 15 99 - 15 - 9712/4.8=4, 2069/4.6=3 QG2 THR 5 - H LEU 15 lone 2 99 - 2 - QG2 THR 8 - H LEU 15 lone 2 59 - 3 - Peak 6147 from nnoeabs.peaks (0.50, 8.89, 126.92 ppm; 5.09 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 14 + H LEU 15 OK 100 100 - 100 - 4.2=100 QD2 LEU 51 - H LEU 15 OK 43 85 - 51 - 10422=14, 10911/4.2=7...(12) HB2 LYS 52 - H LEU 15 OK 42 79 - 54 - 10430/4.8=7, 2.9/10804=6...(14) HG3 LYS 98 - H LEU 15 OK 29 82 - 35 - 343/3.6=7, 349/4.6=7...(7) HG12 ILE 77 - H LEU 15 OK 25 100 - 25 - 4.1/2426=6, 343/3.6=4...(7) Peak 6148 from nnoeabs.peaks (0.95, 8.89, 126.92 ppm; 3.97 A): 3 out of 7 assignments used, quality = 1.00: HB2 LEU 15 + H LEU 15 OK 97 99 - 98 - 4.0=96, 3.1/404=13...(12) * QG1 VAL 14 + H LEU 15 OK 91 100 - 91 - 4.2=85, 2.1/357=17...(10) HG3 LYS 52 + H LEU 15 OK 49 99 - 49 - 366/3.0=6, 382/4.0=6...(16) QG1 VAL 25 - H LEU 15 OK 41 82 - 50 - 3.2/8828=11, 8975=6...(17) QG1 VAL 76 - H LEU 15 OK 31 100 - 31 - 10930/4.6=5, 356/4.2=5...(12) HG13 ILE 28 - H LEU 15 OK 21 100 - 20 - 6141/4.6=3, 356/4.2=2...(8) QG2 THR 74 - H LEU 15 OK 14 97 - 14 - 363=1, 356/4.2=1...(4) Peak 6149 from nnoeabs.peaks (4.96, 8.89, 126.92 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 15 + H LEU 15 OK 100 100 - 100 - 3.0=100 HA SER 34 + H LEU 15 OK 47 98 - 48 - 373/4.0=10, 381/4.0=9...(9) Peak 6150 from nnoeabs.peaks (0.96, 8.89, 126.92 ppm; 3.97 A): 4 out of 7 assignments used, quality = 1.00: * HB2 LEU 15 + H LEU 15 OK 98 100 - 98 - 4.0=96, 3.1/404=13...(12) QG1 VAL 14 + H LEU 15 OK 90 99 - 91 - 4.2=85, 2.1/357=17...(10) QG1 VAL 25 + H LEU 15 OK 49 94 - 52 - 3.2/8828=11, 8975=7...(17) HG3 LYS 52 + H LEU 15 OK 46 95 - 49 - 366/3.0=6, 382/4.0=6...(16) QG1 VAL 76 - H LEU 15 OK 30 96 - 31 - 10930/4.6=5, 356/4.2=5...(12) HG13 ILE 28 - H LEU 15 OK 21 100 - 21 - 6141/4.6=3, 356/4.2=2...(8) QG2 THR 74 - H LEU 15 OK 14 100 - 14 - 363=1, 356/4.2=1...(4) Peak 6151 from nnoeabs.peaks (1.23, 8.89, 126.92 ppm; 4.51 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 15 + H LEU 15 OK 100 100 - 100 - 4.0=100 HG13 ILE 23 + H LEU 15 OK 56 100 - 56 - 4.0/8829=24, 3.0/618=6...(14) HD2 LYS 52 + H LEU 15 OK 46 93 - 49 - 375/4.0=7, 367/3.0=6...(14) HG2 LYS 84 - H LEU 15 OK 18 93 - 20 - 375/4.0=3, 399/4.8=3...(8) HG12 ILE 67 - H LEU 15 OK 17 88 - 19 - 9754/4.8=4, 2.1/10804=3...(7) HD2 LYS 84 - H LEU 15 OK 14 87 - 17 - 375/4.0=3, 399/4.8=3...(7) HB2 LEU 83 - H LEU 15 lone 8 98 - 9 - 608/8829=1, 367/3.0=1 HG2 LYS 88 - H LEU 15 lone 6 81 - 7 - 636/8829=1 Peak 6152 from nnoeabs.peaks (0.84, 8.89, 126.92 ppm; 3.63 A): 6 out of 16 assignments used, quality = 0.94: * HG LEU 15 + H LEU 15 OK 64 100 - 64 - 5.0=38, 2.1/404=13...(9) QG2 VAL 25 + H LEU 15 OK 42 100 - 42 - 3.2/8828=9, 10845=6...(16) QD1 LEU 51 + H LEU 15 OK 31 96 - 32 - 2.1/10422=6, 8782/3.6=5...(13) QD2 LEU 17 + H LEU 15 OK 28 100 - 28 - 10210/4.8=7, 384/4.0=3...(10) QD1 LEU 12 + H LEU 15 OK 27 100 - 27 - 8782/3.6=4, 10845=4...(8) QG2 ILE 23 + H LEU 15 OK 26 61 - 43 - 3.2/8829=17, 10770/3.6=7...(11) QD1 LEU 17 - H LEU 15 OK 22 100 - 23 - 393/4.8=3, 389/3.0=3...(7) QG2 ILE 11 - H LEU 15 OK 21 99 - 21 - 168/4.6=3, 3.2/8738=3...(7) QG2 VAL 102 - H LEU 15 OK 19 100 - 19 - 10303/4.2=4, 2.1/10220=3...(4) HD2 LYS 98 - H LEU 15 OK 15 84 - 18 - 8812/4.2=3, 3.0/6147=2...(5) HB2 LYS 84 - H LEU 15 OK 13 100 - 13 - 376/4.0=2, 384/4.0=2...(6) QD1 ILE 67 - H LEU 15 poor 6 57 - 11 - 8429/4.8=2, 2.1/6151=2 QG1 VAL 103 - H LEU 15 lone 6 77 - 7 - 10234/4.6=3 QD1 LEU 109 - H LEU 15 lone 4 100 - 4 - QG1 VAL 6 - H LEU 15 lone 4 100 - 4 - QG2 VAL 6 - H LEU 15 lone 4 100 - 3 - Peak 6155 from nnoeabs.peaks (9.17, 8.89, 126.92 ppm; 5.36 A): 1 out of 4 assignments used, quality = 1.00: * H TRP 16 + H LEU 15 OK 100 100 - 100 - 4.6=100 H GLN 27 - H LEU 15 OK 25 100 - 25 - 4.7/8976=6, 6332/4.6=4...(6) H LEU 12 - H LEU 15 OK 24 97 - 24 - 4.7/10846=4, 371/3.0=3...(7) HE1 TRP 80 - H LEU 15 OK 10 81 - 13 - 5.3/2539=2, 5.3/2529=2...(5) Peak 6156 from nnoeabs.peaks (9.17, 9.17, 129.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TRP 16 + H TRP 16 OK 100 100 - 100 Peak 6157 from nnoeabs.peaks (8.89, 9.17, 129.32 ppm; 6.00 A): 3 out of 5 assignments used, quality = 1.00: * H LEU 15 + H TRP 16 OK 100 100 - 100 - 4.6=100 H TRP 80 + H TRP 16 OK 67 99 - 68 - 7157/2.9=13...(15) H SER 105 + H TRP 16 OK 52 79 - 66 - 10249/3.6=22, 10733=18...(11) H ALA 24 - H TRP 16 OK 19 82 - 23 - 396/4.9=6, 380/4.6=5...(4) H GLU 101 - H TRP 16 poor 8 59 - 13 - 11048/4.0=2, 11192/4.6=1 Peak 6158 from nnoeabs.peaks (4.96, 9.17, 129.32 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 15 + H TRP 16 OK 100 100 - 100 - 3.6=100 HA SER 34 - H TRP 16 OK 36 98 - 37 - 3.0/8229=7, 3.0/9115=6...(9) Peak 6159 from nnoeabs.peaks (0.96, 9.17, 129.32 ppm; 4.47 A): 2 out of 7 assignments used, quality = 0.98: * HB2 LEU 15 + H TRP 16 OK 95 100 - 95 - 4.6=92, 3.1/411=21...(10) QG1 VAL 25 + H TRP 16 OK 48 94 - 51 - 8974=11, 8833/2.9=6...(16) HG3 LYS 52 - H TRP 16 OK 44 95 - 46 - 366/3.6=7, 382/4.6=7...(11) QG1 VAL 14 - H TRP 16 OK 37 99 - 37 - 363/4.6=9, 366/3.6=4...(12) QG1 VAL 76 - H TRP 16 OK 31 96 - 32 - 8834/4.0=5, 8839/6.0=4...(13) HG13 ILE 28 - H TRP 16 OK 24 100 - 24 - 4.8/6350=3, 8833/2.9=2...(10) QG2 THR 74 - H TRP 16 OK 19 100 - 18 - 8833/2.9=3, 8832/4.0=2...(7) Peak 6161 from nnoeabs.peaks (0.84, 9.17, 129.32 ppm; 4.79 A): 5 out of 16 assignments used, quality = 0.97: QD1 LEU 12 + H TRP 16 OK 54 100 - 53 - 2.1/233=10, 3.1/201=8...(16) QG2 ILE 11 + H TRP 16 OK 51 99 - 51 - 168=8, 2.1/160=7...(15) QD2 LEU 17 + H TRP 16 OK 50 100 - 50 - 10210/4.9=13, 8845=9...(16) * HG LEU 15 + H TRP 16 OK 48 100 - 49 - 2.1/411=27, 3.0/6159=11...(6) QG2 VAL 25 + H TRP 16 OK 45 100 - 46 - 2.1/8974=10, 4.1/6319=5...(12) QD1 LEU 17 - H TRP 16 OK 45 100 - 45 - 474/4.6=8, 2.1/8845=7...(13) QG2 VAL 102 - H TRP 16 OK 29 100 - 29 - 8845=4, 10210/4.9=4...(13) QD1 LEU 51 - H TRP 16 OK 23 96 - 24 - 10845/4.6=3, 2.1/6163=3...(9) HB2 LYS 84 - H TRP 16 OK 22 100 - 22 - 376/4.6=3, 384/4.6=2...(10) HD2 LYS 98 - H TRP 16 OK 12 84 - 14 - 3.0/6163=2, 6152/4.6=1...(7) QG2 ILE 23 - H TRP 16 poor 10 61 - 16 - 626/4.6=3, 368/3.6=2...(7) QD1 LEU 109 - H TRP 16 lone 9 100 - 8 - QG1 VAL 6 - H TRP 16 lone 7 100 - 7 - ~8670=2 QG2 VAL 6 - H TRP 16 lone 7 100 - 7 - ~8670=2 QD1 ILE 67 - H TRP 16 poor 6 57 - 11 - 8429/4.9=3, 2136/4.6=1 QG1 VAL 103 - H TRP 16 lone 4 77 - 6 - Peak 6163 from nnoeabs.peaks (0.44, 9.17, 129.32 ppm; 5.12 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 15 + H TRP 16 OK 100 100 - 100 - 4.9=100 HB2 LYS 52 - H TRP 16 OK 33 73 - 45 - 370/3.6=8, 386/4.6=7...(10) QD1 LEU 55 - H TRP 16 OK 28 99 - 28 - 9511/4.9=7, 386/4.6=6...(4) QD1 LEU 70 - H TRP 16 OK 18 93 - 20 - 9511/4.9=3, 378/4.6=3...(6) QD2 LEU 51 - H TRP 16 OK 17 65 - 26 - 10422/4.6=6, 370/3.6=3...(8) HG3 LYS 98 - H TRP 16 OK 12 70 - 17 - 370/3.6=2, 411=2...(7) Peak 6165 from nnoeabs.peaks (3.13, 9.17, 129.32 ppm; 4.49 A): 1 out of 9 assignments used, quality = 1.00: * HB2 TRP 16 + H TRP 16 OK 100 100 - 100 - 4.0=100 HA LYS 52 - H TRP 16 OK 27 95 - 28 - 9412/4.9=6, 3.0/6163=4...(8) HB3 PHE 99 - H TRP 16 OK 13 95 - 13 - 434/4.0=4, 414/2.9=3...(5) HB2 HIS 7 - H TRP 16 OK 12 75 - 16 - 78/2.9=3, ~85=3...(6) HB3 ASN 71 - H TRP 16 lone 4 87 - 4 - HB3 ASN 87 - H TRP 16 lone 3 84 - 4 - 434/4.0=1 HB2 TRP 42 - H TRP 16 lone 2 71 - 3 - HB3 TRP 42 - H TRP 16 lone 2 71 - 3 - HB3 ASP 46 - H TRP 16 lone 2 75 - 2 - Peak 6166 from nnoeabs.peaks (3.78, 9.17, 129.32 ppm; 4.25 A): 2 out of 12 assignments used, quality = 1.00: * HB3 TRP 16 + H TRP 16 OK 100 100 - 100 - 4.0=100 HB2 PHE 79 + H TRP 16 OK 45 99 - 46 - 2503/2.9=9, ~2512=6...(13) HA TRP 80 - H TRP 16 OK 31 100 - 31 - 2.9/6157=5, 425/4.0=5...(10) HD3 PRO 35 - H TRP 16 OK 29 82 - 34 - 3.8/6158=8, 4.9/8229=6...(7) HB2 SER 105 - H TRP 16 OK 24 71 - 33 - 11143/3.6=9, 3.9/10733=8...(6) HB3 SER 105 - H TRP 16 OK 23 70 - 33 - 11143/3.6=9, 3.9/10733=8...(6) HB2 SER 34 - H TRP 16 OK 22 59 - 36 - 1.8/9115=11, 3.0/6158=9...(5) HA LYS 84 - H TRP 16 OK 11 82 - 13 - 8830/4.9=2, 2.9/11203=2...(5) HA ALA 73 - H TRP 16 lone 6 71 - 8 - 8490/233=1 HA3 GLY 97 - H TRP 16 lone 5 99 - 5 - HA LYS 98 - H TRP 16 lone 5 71 - 7 - 3.7/6163=1 HA ARG 44 - H TRP 16 lone 3 99 - 3 - Peak 6173 from nnoeabs.peaks (6.92, 6.92, 124.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 17 + H LEU 17 OK 100 100 - 100 Peak 6175 from nnoeabs.peaks (4.71, 6.92, 124.25 ppm; 3.98 A): 1 out of 7 assignments used, quality = 1.00: * HA TRP 16 + H LEU 17 OK 100 100 - 100 - 3.6=100 HA LEU 12 - H LEU 17 OK 23 85 - 27 - 10302/3.0=7, 196/4.0=4...(10) HA PHE 79 - H LEU 17 OK 13 77 - 17 - 3.0/9992=4, 433/4.3=3...(6) HA LEU 36 - H LEU 17 OK 13 100 - 13 - 10302/3.0=4, 10805/4.6=2...(6) HA HIS 7 - H LEU 17 OK 12 82 - 14 - 421=3, 10302/3.0=2...(7) HA ASN 108 - H LEU 17 poor 9 91 - 10 - 10302/3.0=2, 10736/4.8=2 HA ILE 90 - H LEU 17 lone 2 79 - 2 - Peak 6183 from nnoeabs.peaks (5.05, 6.92, 124.25 ppm; 4.69 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 17 + H LEU 17 OK 100 100 - 100 - 3.0=100 HA GLN 27 - H LEU 17 OK 28 84 - 34 - 459/4.0=5, 451/4.0=4...(11) HA PHE 40 - H LEU 17 OK 23 85 - 27 - 3.6/6503=5, 459/4.0=4...(10) HA PRO 35 - H LEU 17 OK 22 100 - 21 - 459/4.0=4, ~985=3...(9) Peak 6186 from nnoeabs.peaks (1.38, 6.92, 124.25 ppm; 4.59 A): 3 out of 11 assignments used, quality = 0.92: * HG LEU 17 + H LEU 17 OK 87 100 - 87 - 5.2=67, 467/3.0=16...(9) HG3 LYS 84 + H LEU 17 OK 24 99 - 24 - 462/4.0=4, 446/3.0=3...(11) HD3 LYS 84 + H LEU 17 OK 23 98 - 24 - 462/4.0=3, 446/3.0=3...(12) HB3 LYS 52 - H LEU 17 OK 23 98 - 23 - 1527/4.6=3, 462/4.0=3...(10) HG13 ILE 11 - H LEU 17 OK 15 59 - 26 - 467/3.0=4, 462/4.0=4...(11) QB ALA 64 - H LEU 17 OK 11 99 - 11 - 462/4.0=2, 446/3.0=2...(4) HB2 LYS 88 - H LEU 17 OK 10 99 - 10 - 3.0/8841=2, 10077/4.0=2...(4) HD3 LYS 58 - H LEU 17 lone 8 90 - 9 - HG3 LYS 31 - H LEU 17 lone 5 98 - 5 - HG LEU 83 - H LEU 17 lone 4 73 - 6 - 11131/4.3=1 QB ALA 3 - H LEU 17 lone 3 100 - 3 - 4.6/8841=1 Peak 6187 from nnoeabs.peaks (0.84, 6.92, 124.25 ppm; 4.23 A): 2 out of 16 assignments used, quality = 0.99: QD2 LEU 17 + H LEU 17 OK 89 100 - 90 - 4.8=69, 483/3.0=19...(15) * QD1 LEU 17 + H LEU 17 OK 88 100 - 88 - 4.8=69, 475/3.0=16...(13) HG LEU 15 - H LEU 17 OK 33 100 - 33 - 2.1/8823=7, 2.1/8102=6...(10) QG2 ILE 11 - H LEU 17 OK 30 96 - 32 - 8055/4.0=8, 11205/4.0=5...(10) QD1 LEU 12 - H LEU 17 OK 25 99 - 26 - 3.8/6175=4, 228/4.0=3...(10) QG2 VAL 102 - H LEU 17 OK 21 100 - 21 - 483/3.0=3, 482=3...(9) HB2 LYS 84 - H LEU 17 OK 18 100 - 18 - 3.0/6186=3, 3.8/6186=3...(6) QG2 VAL 25 - H LEU 17 lone 10 99 - 10 - 225/4.6=2, 8678/3.6=2 QD1 LEU 51 - H LEU 17 lone 7 91 - 7 - 225/4.6=1, 8081/4.6=1 QG2 VAL 6 - H LEU 17 lone 4 100 - 4 - QG1 VAL 6 - H LEU 17 lone 4 100 - 4 - QD1 LEU 109 - H LEU 17 lone 4 100 - 4 - QG1 VAL 103 - H LEU 17 lone 4 68 - 5 - ~444=1 QG2 ILE 23 - H LEU 17 lone 3 71 - 5 - HD2 LYS 98 - H LEU 17 lone 3 75 - 5 - QD1 ILE 67 - H LEU 17 lone 3 68 - 4 - Peak 6188 from nnoeabs.peaks (0.84, 6.92, 124.25 ppm; 4.23 A): 2 out of 15 assignments used, quality = 0.99: * QD2 LEU 17 + H LEU 17 OK 90 100 - 90 - 4.8=69, 483/3.0=19...(15) QD1 LEU 17 + H LEU 17 OK 88 100 - 88 - 4.8=69, 475/3.0=16...(13) HG LEU 15 - H LEU 17 OK 33 100 - 33 - 2.1/8823=7, 2.1/8102=6...(10) QG2 ILE 11 - H LEU 17 OK 32 99 - 32 - 8055/4.0=9, 11205/4.0=5...(10) QD1 LEU 12 - H LEU 17 OK 26 100 - 26 - 3.8/6175=4, 228/4.0=3...(10) QG2 VAL 102 - H LEU 17 OK 21 100 - 21 - 483/3.0=3, 482=3...(9) HB2 LYS 84 - H LEU 17 OK 18 100 - 18 - 3.0/6186=3, 3.8/6186=3...(6) QG2 VAL 25 - H LEU 17 poor 10 100 - 10 - 225/4.6=2, 8678/3.6=2 QD1 LEU 51 - H LEU 17 lone 7 97 - 7 - 225/4.6=1, 8081/4.6=1 QG1 VAL 103 - H LEU 17 lone 5 81 - 6 - ~444=1 QG1 VAL 6 - H LEU 17 lone 4 100 - 4 - QG2 VAL 6 - H LEU 17 lone 4 100 - 4 - HD2 LYS 98 - H LEU 17 lone 4 87 - 5 - QD1 LEU 109 - H LEU 17 lone 4 100 - 4 - QG2 ILE 23 - H LEU 17 lone 3 57 - 4 - Peak 6190 from nnoeabs.peaks (8.40, 8.40, 118.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 18 + H ASP 18 OK 100 100 - 100 H ASP 53 + H ASP 53 OK 85 85 - 100 Peak 6192 from nnoeabs.peaks (5.05, 8.40, 118.06 ppm; 4.38 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 17 + H ASP 18 OK 100 100 - 100 - 3.6=100 HA GLN 27 - H ASP 18 OK 23 84 - 27 - 459/4.6=4, 6183/4.6=3...(9) HA PRO 35 - H ASP 18 OK 18 100 - 18 - 459/4.6=3, 6183/4.6=3...(8) HA LEU 17 - H ASP 53 OK 17 92 - 18 - 3.0/465=3, 4.3/473=3...(7) HA PHE 40 - H ASP 18 OK 16 85 - 19 - 459/4.6=3, 6183/4.6=3...(8) HA PRO 35 - H ASP 53 lone 4 91 - 4 - 3.6/6657=1 HA GLN 27 - H ASP 53 lone 3 72 - 4 - HA PHE 40 - H ASP 53 lone 2 74 - 3 - Peak 6193 from nnoeabs.peaks (1.86, 8.40, 118.06 ppm; 5.19 A): 1 out of 24 assignments used, quality = 1.00: * HB2 LEU 17 + H ASP 18 OK 100 100 - 100 - 4.6=100 HB3 LEU 12 - H ASP 18 OK 43 100 - 43 - 451/3.6=7, 460/4.6=7...(12) HB3 GLU 110 - H ASP 53 OK 30 66 - 46 - ~3051=7, 1601/3.0=6...(15) HB2 LEU 17 - H ASP 53 OK 29 92 - 32 - 1.8/465=5, 3.0/473=4...(11) HB2 GLU 110 - H ASP 53 OK 27 62 - 43 - 3051/3.0=7, ~3058=6...(13) HB3 GLU 56 - H ASP 53 OK 25 72 - 35 - 1718/3.0=9, ~1710=7...(8) HB3 LEU 12 - H ASP 53 OK 23 92 - 25 - 8770/4.7=3, 3.1/8080=3...(8) HB VAL 76 - H ASP 53 OK 20 87 - 23 - 9951/4.7=5, 2404/4.8=4...(4) HG3 GLU 56 - H ASP 53 OK 18 53 - 35 - ~9528=6, 9529/3.0=6...(9) HB VAL 103 - H ASP 18 OK 18 99 - 18 - 2900=3, 460/4.6=2...(9) HB VAL 76 - H ASP 18 OK 17 98 - 18 - 9953/4.9=3, 460/4.6=3...(6) HB3 GLN 86 - H ASP 53 OK 13 70 - 19 - 4.6/6660=4, 3351/4.7=3...(6) HB3 GLU 56 - H ASP 18 OK 12 84 - 14 - 1723/4.6=4, 444/3.6=2...(5) HB VAL 103 - H ASP 53 OK 10 89 - 11 - 2900=2, 2.1/2910=2...(4) HB3 GLN 96 - H ASP 18 lone 7 97 - 8 - HB3 GLN 86 - H ASP 18 lone 7 82 - 9 - HG3 GLU 56 - H ASP 18 poor 7 63 - 11 - 1737/4.6=2, 1736/4.6=2...(5) HB2 GLN 89 - H ASP 18 lone 7 100 - 7 - 8848/3.9=1, 8848/3.9=1 HB3 GLN 96 - H ASP 53 lone 7 86 - 8 - 3.0/6657=2, 4.6/6673=1 HB3 ARG 44 - H ASP 18 lone 4 84 - 5 - 460/4.6=1 HB3 GLU 110 - H ASP 18 lone 4 77 - 5 - HB2 GLU 110 - H ASP 18 lone 3 73 - 5 - HB2 GLN 89 - H ASP 53 lone 3 92 - 3 - HB3 ARG 44 - H ASP 53 lone 2 72 - 2 - Peak 6194 from nnoeabs.peaks (2.36, 8.40, 118.06 ppm; 4.69 A): 1 out of 22 assignments used, quality = 1.00: * HB3 LEU 17 + H ASP 18 OK 100 100 - 100 - 4.6=100 HG2 GLU 56 - H ASP 53 OK 28 78 - 36 - 9528/3.0=6, ~9529=6...(12) HB3 LEU 17 - H ASP 53 OK 24 92 - 26 - 465=5, 3.0/473=4...(9) HB2 PHE 41 - H ASP 18 OK 18 91 - 20 - 1152/4.6=5, 445/3.6=4...(5) HG2 GLU 75 - H ASP 53 OK 18 89 - 20 - 6687/4.6=4, 1.8/6672=4...(7) HG2 GLU 54 - H ASP 53 OK 17 85 - 20 - 5.2/6680=10, 3.0/9451=3 HG2 GLN 50 - H ASP 53 OK 17 69 - 25 - 3.9/1398=15, 4.9/9382=7, ~1805=2 HG3 GLN 19 - H ASP 18 OK 16 75 - 22 - 8544/3.9=7, 8544/3.9=7...(4) HG2 GLU 54 - H ASP 18 OK 13 96 - 14 - 8346/4.9=2, 8346/4.9=2...(5) HB2 GLN 81 - H ASP 18 OK 13 100 - 13 - 10205/4.9=1, 477/4.9=1...(4) HB2 GLU 101 - H ASP 18 OK 12 99 - 13 - 485/4.9=2, 477/4.9=2...(5) HG2 GLU 56 - H ASP 18 poor 10 90 - 11 - 1729/4.6=2, 445/3.6=2...(4) HG2 GLU 75 - H ASP 18 lone 9 99 - 9 - HG2 GLN 50 - H ASP 18 poor 9 81 - 11 - 3.9/1398=4, 4.9/9382=3 HB2 GLN 81 - H ASP 53 lone 8 91 - 9 - 4.6/6674=1, 10631/4.0=1 HB2 PRO 100 - H ASP 18 lone 8 100 - 8 - 445/3.6=1, 453/4.6=1, 485/4.9=1 HB2 GLU 101 - H ASP 53 lone 7 90 - 7 - 6687/4.6=2 HB2 PRO 100 - H ASP 53 lone 6 91 - 6 - 10175/4.6=3 HB3 ASP 26 - H ASP 18 lone 5 63 - 7 - 445/3.6=1 HG3 GLN 19 - H ASP 53 lone 2 64 - 4 - HB2 PHE 41 - H ASP 53 lone 2 79 - 3 - HB3 ASP 26 - H ASP 53 lone 2 53 - 3 - Peak 6195 from nnoeabs.peaks (1.38, 8.40, 118.06 ppm; 3.75 A): 9 out of 22 assignments used, quality = 0.92: HB3 LYS 52 + H ASP 53 OK 61 88 - 69 - 4.7=52, 4.0/6660=9...(8) * HG LEU 17 + H ASP 18 OK 35 100 - 35 - 467/3.6=10, 2.1/489=8...(8) HB3 LYS 52 + H ASP 18 OK 30 98 - 31 - 1527=4, 4.0/6653=3...(13) HG LEU 17 + H ASP 53 OK 18 92 - 19 - 2.1/489=2, 3.0/465=2...(9) HG13 ILE 11 + H ASP 18 OK 15 59 - 25 - 2.1/8744=4, 3.2/8736=3...(14) HG3 LYS 84 + H ASP 18 OK 13 99 - 13 - 462/4.6=2, 446/3.6=2...(6) HD3 LYS 58 + H ASP 53 OK 11 78 - 15 - 1816/3.0=2, 9552/4.8=1...(5) HD3 LYS 84 + H ASP 18 OK 11 98 - 11 - 462/4.6=2, 486/4.9=2...(6) HG3 LYS 84 + H ASP 53 OK 10 90 - 11 - 5.1/6680=2, 6646/4.7=1...(6) HB2 LYS 88 - H ASP 53 poor 10 90 - 11 - 6646/4.7=1, 1493/3.6=1...(5) QB ALA 64 - H ASP 18 lone 10 99 - 10 - 4.6/490=2, 462/4.6=1, 446/3.6=1 HD3 LYS 84 - H ASP 53 poor 9 88 - 11 - 6.2/6680=1, 1493/3.6=1...(6) QB ALA 64 - H ASP 53 lone 8 90 - 9 - 8407/4.8=1, 4.6/490=1 HG13 ILE 11 - H ASP 53 poor 8 49 - 15 - 2.1/8744=3, 3.2/8736=2...(7) HB2 LYS 88 - H ASP 18 lone 7 99 - 7 - HG3 LYS 31 - H ASP 53 lone 7 87 - 8 - HD3 LYS 58 - H ASP 18 lone 5 90 - 5 - HG LEU 83 - H ASP 53 lone 3 62 - 5 - 3.7/6657=2 HG3 LYS 31 - H ASP 18 lone 3 98 - 3 - HG LEU 83 - H ASP 18 lone 2 73 - 3 - QB ALA 3 - H ASP 18 lone 1 100 - 1 - QB ALA 3 - H ASP 53 lone 1 92 - 1 - Peak 6196 from nnoeabs.peaks (0.84, 8.40, 118.06 ppm; 4.36 A): 2 out of 32 assignments used, quality = 0.98: * QD1 LEU 17 + H ASP 18 OK 85 100 - 85 - 4.9=72, 475/3.6=14...(12) QD2 LEU 17 + H ASP 18 OK 84 100 - 84 - 4.9=72, 483/3.6=17...(11) QG2 ILE 11 - H ASP 18 OK 40 96 - 41 - 8055/4.6=8, 8736=6...(15) QD1 LEU 51 - H ASP 53 OK 29 79 - 37 - 2.1/10421=9, 3.9/6659=6...(9) QD1 LEU 12 - H ASP 18 OK 27 99 - 28 - 2.1/8080=4, 8081=3...(12) QD2 LEU 17 - H ASP 53 OK 24 91 - 26 - 489=4, 2.1/473=3...(9) QD1 LEU 17 - H ASP 53 OK 22 92 - 24 - 2.1/473=3, 2.1/489=3...(9) HG LEU 15 - H ASP 53 OK 20 91 - 22 - 390/4.8=4, 394/4.7=4...(7) HG LEU 15 - H ASP 18 OK 20 100 - 20 - 475/3.6=3, 476/4.6=3...(7) QG2 ILE 11 - H ASP 53 OK 18 86 - 22 - 8736=4, 2.9/8744=3...(7) QD1 LEU 12 - H ASP 53 OK 17 89 - 19 - 2.1/8080=3, 8081=2...(6) QG2 VAL 102 - H ASP 18 OK 17 100 - 17 - 483/3.6=3, 489=2...(6) QD1 LEU 51 - H ASP 18 OK 16 91 - 18 - 2.1/10421=4, 4.6/6658=2...(4) QD1 LEU 109 - H ASP 53 OK 12 91 - 13 - 10740/4.6=3, 3035/4.7=2, 3042=1 HB2 LYS 84 - H ASP 18 OK 12 100 - 12 - 3.0/6195=2, 463/4.6=1...(6) QG2 VAL 102 - H ASP 53 OK 11 92 - 12 - 2.1/2888=2, 10303/4.7=1, 489=1 HB2 LYS 84 - H ASP 53 OK 11 92 - 12 - 4.0/6680=4, 6643/4.7=2...(4) QG1 VAL 6 - H ASP 53 OK 11 91 - 12 - 3.2/6670=2, 4.3/6674=1...(4) QG2 VAL 6 - H ASP 53 OK 11 92 - 11 - 3.2/6670=2, 4.3/6674=1...(4) QG2 ILE 23 - H ASP 53 OK 11 60 - 18 - 11154=4, 8140/4.7=3...(5) QD1 ILE 67 - H ASP 53 OK 10 57 - 18 - 8431/4.7=4, 2135/4.8=2...(5) QG2 VAL 25 - H ASP 53 poor 10 89 - 11 - 1489/4.7=1, 8081=1 HD2 LYS 98 - H ASP 53 poor 9 64 - 14 - 2741/4.7=3, 3.0/6662=2...(4) QG2 VAL 25 - H ASP 18 lone 8 99 - 8 - QG1 VAL 103 - H ASP 18 poor 7 68 - 10 - 2.1/2900=2, 3.2/2895=1 QG1 VAL 103 - H ASP 53 poor 6 57 - 10 - 2.1/2900=2, 2.1/2910=2 HD2 LYS 98 - H ASP 18 lone 6 75 - 7 - QD1 LEU 109 - H ASP 18 lone 5 100 - 5 - QG2 ILE 23 - H ASP 18 lone 5 71 - 6 - 11154=1, 3.3/8744=1 QG1 VAL 6 - H ASP 18 lone 4 100 - 4 - QG2 VAL 6 - H ASP 18 lone 4 100 - 4 - QD1 ILE 67 - H ASP 18 lone 4 68 - 6 - Peak 6197 from nnoeabs.peaks (0.84, 8.40, 118.06 ppm; 4.36 A): 2 out of 30 assignments used, quality = 0.98: QD1 LEU 17 + H ASP 18 OK 85 100 - 85 - 4.9=72, 475/3.6=14...(12) * QD2 LEU 17 + H ASP 18 OK 84 100 - 84 - 4.9=72, 483/3.6=17...(11) QG2 ILE 11 - H ASP 18 OK 41 99 - 42 - 8055/4.6=8, 8736=6...(15) QD1 LEU 51 - H ASP 53 OK 33 86 - 38 - 2.1/10421=9, 3.9/6659=6...(9) QD1 LEU 12 - H ASP 18 OK 28 100 - 28 - 2.1/8080=4, 8081=4...(12) QD2 LEU 17 - H ASP 53 OK 25 92 - 27 - 489=4, 2.1/473=3...(9) QD1 LEU 17 - H ASP 53 OK 22 91 - 24 - 2.1/473=3, 2.1/489=3...(9) HG LEU 15 - H ASP 53 OK 20 92 - 22 - 390/4.8=4, 394/4.7=4...(7) HG LEU 15 - H ASP 18 OK 20 100 - 20 - 475/3.6=3, 476/4.6=3...(7) QG2 ILE 11 - H ASP 53 OK 20 90 - 22 - 8736=4, 2.9/8744=3...(7) QD1 LEU 12 - H ASP 53 OK 18 92 - 20 - 2.1/8080=3, 8081=2...(7) QD1 LEU 51 - H ASP 18 OK 18 97 - 18 - 2.1/10421=4, 4.6/6658=2...(4) QG2 VAL 102 - H ASP 18 OK 17 100 - 17 - 483/3.6=3, 489=2...(6) QD1 LEU 109 - H ASP 53 OK 12 92 - 13 - 10740/4.6=3, 3035/4.7=2, 3042=1 HB2 LYS 84 - H ASP 18 OK 12 100 - 12 - 3.0/6195=2, 463/4.6=1...(6) HD2 LYS 98 - H ASP 53 OK 12 75 - 15 - 2741/4.7=3, 3.0/6662=2...(4) QG2 VAL 102 - H ASP 53 OK 11 92 - 13 - 2.1/2888=2, 10303/4.7=1, 489=1 QG1 VAL 6 - H ASP 53 OK 11 92 - 12 - 3.2/6670=2, 4.3/6674=1...(4) HB2 LYS 84 - H ASP 53 OK 11 91 - 12 - 4.0/6680=4, 6643/4.7=2...(4) QG2 VAL 6 - H ASP 53 OK 11 91 - 12 - 3.2/6670=2, 4.3/6674=1...(4) QG2 VAL 25 - H ASP 53 OK 10 92 - 11 - 1489/4.7=1, 8081=1 QG1 VAL 103 - H ASP 18 poor 9 81 - 11 - 2.1/2900=2, 3.2/2895=1 QG2 VAL 25 - H ASP 18 lone 8 100 - 8 - QG1 VAL 103 - H ASP 53 poor 8 69 - 11 - 2.1/2900=2, 2.1/2910=2 QG2 ILE 23 - H ASP 53 poor 7 48 - 15 - 11154=4, 3.3/8744=3...(4) HD2 LYS 98 - H ASP 18 lone 7 87 - 8 - QD1 LEU 109 - H ASP 18 lone 5 100 - 5 - QG1 VAL 6 - H ASP 18 lone 4 100 - 4 - QG2 VAL 6 - H ASP 18 lone 4 100 - 4 - QG2 ILE 23 - H ASP 18 lone 3 57 - 6 - 3.3/8744=1, 11154=1 Peak 6199 from nnoeabs.peaks (2.75, 8.40, 118.06 ppm; 4.32 A): 2 out of 10 assignments used, quality = 1.00: * HB2 ASP 18 + H ASP 18 OK 100 100 - 100 - 3.9=100 HB3 ASP 18 + H ASP 18 OK 100 100 - 100 - 3.9=100 HB2 TRP 48 - H ASP 18 poor 9 61 - 15 - 1.8/8633=3, 3.0/9302=2...(6) HB2 TRP 48 - H ASP 53 poor 7 51 - 13 - 3.9/9304=2, 5.3/9308=2...(6) HB2 ASP 18 - H ASP 53 lone 5 92 - 6 - 3.0/490=2 HB3 ASP 18 - H ASP 53 lone 5 92 - 6 - 3.0/490=2 HB2 ASN 108 - H ASP 18 lone 5 73 - 7 - 9001/3.6=1, 10734/4.9=1 HG2 GLN 81 - H ASP 18 lone 4 71 - 6 - 10601/4.6=1, 9001/3.6=1 HB2 ASN 108 - H ASP 53 lone 3 62 - 5 - 4.2/6660=1 HG2 GLN 81 - H ASP 53 lone 3 60 - 4 - Peak 6200 from nnoeabs.peaks (2.74, 8.40, 118.06 ppm; 4.32 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ASP 18 + H ASP 18 OK 100 100 - 100 - 3.9=100 HB2 ASP 18 + H ASP 18 OK 100 100 - 100 - 3.9=100 HB3 ASP 18 - H ASP 53 lone 5 92 - 6 - 3.0/490=2 HB2 ASP 18 - H ASP 53 lone 5 92 - 6 - 3.0/490=2 HB2 ASN 108 - H ASP 18 lone 4 68 - 7 - 9001/3.6=1, 10734/4.9=1 HG2 GLN 81 - H ASP 18 lone 4 65 - 6 - 10601/4.6=1, 3.0/6194=1 HB2 ASN 108 - H ASP 53 lone 3 57 - 5 - 4.2/6660=1 HG2 GLN 81 - H ASP 53 lone 2 55 - 4 - Peak 6215 from nnoeabs.peaks (7.63, 7.63, 113.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 19 + HE21 GLN 19 OK 100 100 - 100 HD21 ASN 20 + HD21 ASN 20 OK 99 99 - 100 Peak 6217 from nnoeabs.peaks (4.50, 7.63, 113.29 ppm; 4.84 A): 3 out of 22 assignments used, quality = 0.98: * HA GLN 19 + HE21 GLN 19 OK 91 100 - 91 - 5.1=84, 509/3.5=17...(7) HA GLN 19 + HD21 ASN 20 OK 66 99 - 66 - ~8858=23, ~8857=19...(11) HA PRO 100 + HE21 GLN 19 OK 46 100 - 46 - 10173=12, 2.3/10175=7...(12) HA PRO 100 - HD21 ASN 20 OK 32 99 - 32 - 10173=8, 10184/4.4=6...(9) HA GLN 89 - HE21 GLN 19 OK 15 100 - 15 - 524/4.5=4, 3494/4.5=2...(5) HA TRP 60 - HE21 GLN 19 lone 9 97 - 10 - 524/4.5=2, 515/4.5=1, 1878/1.7=1 HA ASN 68 - HE21 GLN 19 lone 9 98 - 9 - 4.4/6914=1, ~9779=1, 4.4/6908=1 HA GLN 89 - HD21 ASN 20 lone 8 99 - 8 - 6233/5.7=2, 4.0/6249=1 HA TYR 39 - HE21 GLN 19 lone 6 81 - 8 - ~9203=3, ~9204=2, 3.0/1607=1 HA LYS 88 - HE21 GLN 19 lone 6 100 - 6 - 524/4.5=1, 515/4.5=1 HA TRP 60 - HD21 ASN 20 lone 6 95 - 6 - 6233/5.7=2 HA ALA 45 - HD21 ASN 20 lone 5 94 - 5 - 9266/4.4=2, 4.9/10808=1 HA ALA 45 - HE21 GLN 19 lone 5 96 - 5 - HA SER 9 - HE21 GLN 19 lone 3 82 - 4 - HA LYS 88 - HD21 ASN 20 lone 3 99 - 3 - HA SER 4 - HE21 GLN 19 lone 2 100 - 2 - HA SER 107 - HE21 GLN 19 lone 2 96 - 2 - HA ASN 68 - HD21 ASN 20 lone 2 96 - 2 - HA SER 9 - HD21 ASN 20 lone 2 80 - 2 - HA SER 4 - HD21 ASN 20 lone 1 99 - 1 - HA TYR 39 - HD21 ASN 20 lone 1 79 - 2 - HA SER 107 - HD21 ASN 20 lone 1 95 - 2 - Peak 6218 from nnoeabs.peaks (2.26, 7.63, 113.29 ppm; 4.36 A): 2 out of 32 assignments used, quality = 0.98: * HB2 GLN 19 + HE21 GLN 19 OK 95 100 - 95 - 4.5=90, 3.0/8856=16...(7) HB2 GLN 19 + HD21 ASN 20 OK 70 99 - 71 - 8857/1.7=25, ~8858=23...(14) HG2 GLN 96 - HD21 ASN 20 OK 31 99 - 31 - 1.8/2676=5, 3.5/7221=4...(15) HB3 GLN 49 - HE21 GLN 19 OK 18 98 - 18 - 1369/3.5=4, 525/4.5=2...(8) HB2 GLU 75 - HE21 GLN 19 OK 13 99 - 12 - 525/4.5=1, 543/3.5=1...(4) HB3 GLU 75 - HE21 GLN 19 OK 12 99 - 12 - 525/4.5=1, 543/3.5=1...(4) HB3 GLN 72 - HE21 GLN 19 OK 12 96 - 13 - 2300/1.7=1, 525/4.5=1...(5) HG2 GLN 89 - HE21 GLN 19 OK 12 96 - 12 - 525/4.5=2, 507/5.1=2...(4) HG3 GLU 54 - HE21 GLN 19 OK 11 100 - 10 - 1646=2, 1.8/1639=1 HB3 GLN 49 - HD21 ASN 20 OK 10 97 - 10 - 1369/3.5=2, ~6256=1 HG3 GLU 94 - HE21 GLN 19 lone 10 99 - 10 - 1.8/2609=2, 2616=1 HG2 GLN 96 - HE21 GLN 19 lone 10 100 - 10 - 1.8/2676=1, 3.5/7221=1 HG2 GLU 101 - HE21 GLN 19 poor 9 92 - 10 - 10708/1.7=2, ~10708=2 HG2 GLN 89 - HD21 ASN 20 lone 9 94 - 10 - ~6255=1, 6234/5.7=1 HG3 GLN 89 - HE21 GLN 19 poor 9 84 - 11 - 525/4.5=1, 507/5.1=1, 4.0/6217=1 HG3 GLU 101 - HE21 GLN 19 poor 9 91 - 10 - 10708/1.7=2, ~10708=2 HG2 GLN 49 - HE21 GLN 19 poor 9 65 - 14 - 1377/3.5=2, 1375/4.5=1...(9) HG2 GLN 72 - HE21 GLN 19 poor 8 73 - 11 - ~2318=1, 2309/1.7=1 HB2 GLU 75 - HD21 ASN 20 lone 7 98 - 7 - 8857/1.7=2, ~8857=1 HB3 GLU 75 - HD21 ASN 20 lone 7 98 - 7 - 8857/1.7=2, ~8857=1 HG3 GLN 89 - HD21 ASN 20 lone 7 82 - 9 - HB2 GLN 86 - HE21 GLN 19 lone 7 100 - 7 - HG2 GLN 49 - HD21 ASN 20 lone 6 64 - 9 - ~6256=1, 1.8/6250=1, ~560=1 HG3 GLU 54 - HD21 ASN 20 lone 6 99 - 6 - 1646=1 HB2 GLN 86 - HD21 ASN 20 lone 5 99 - 5 - 8857/1.7=1 HG2 GLN 86 - HE21 GLN 19 lone 5 88 - 5 - HG3 GLU 94 - HD21 ASN 20 lone 4 98 - 4 - HG2 GLN 86 - HD21 ASN 20 lone 3 86 - 4 - HB3 GLN 72 - HD21 ASN 20 lone 3 94 - 3 - HG2 GLU 101 - HD21 ASN 20 lone 3 90 - 3 - HG3 GLU 101 - HD21 ASN 20 lone 3 89 - 3 - HG2 GLN 72 - HD21 ASN 20 lone 2 71 - 3 - Peak 6219 from nnoeabs.peaks (1.98, 7.63, 113.29 ppm; 4.89 A): 2 out of 36 assignments used, quality = 1.00: * HB3 GLN 19 + HE21 GLN 19 OK 100 100 - 100 - 4.5=100 HB3 GLN 19 + HD21 ASN 20 OK 79 99 - 79 - 8858/1.7=38, ~8857=24...(13) HB3 PRO 100 - HE21 GLN 19 OK 40 96 - 42 - 2.3/10173=12...(10) HG3 PRO 100 - HE21 GLN 19 OK 34 94 - 37 - 3.8/10173=9, 2.3/10175=7...(10) HG2 PRO 100 - HE21 GLN 19 OK 34 94 - 37 - 3.8/10173=9, 2.3/10175=7...(10) HG2 PRO 100 - HD21 ASN 20 OK 21 92 - 23 - 3.8/10173=6, 2.3/10175=5...(5) HG3 PRO 100 - HD21 ASN 20 OK 21 92 - 23 - 3.8/10173=6, 2.3/10175=5...(5) HB3 PRO 100 - HD21 ASN 20 OK 20 95 - 22 - 2.3/10173=7, 1.8/10175=5...(4) HB2 GLN 72 - HE21 GLN 19 OK 16 98 - 16 - 6227/1.7=2, ~6226=1...(8) HB3 GLN 89 - HE21 GLN 19 OK 12 84 - 15 - 3509/5.1=3, 3512/4.5=2...(8) HB2 GLU 94 - HE21 GLN 19 OK 12 100 - 12 - 3.0/2609=1, 3.0/2616=1...(4) HB2 GLU 54 - HE21 GLN 19 poor 10 88 - 11 - 3.0/1646=2, 3.0/1614=1...(4) HB VAL 69 - HE21 GLN 19 lone 8 99 - 8 - ~9798=1, ~8462=1, ~8460=1 HB3 GLN 89 - HD21 ASN 20 lone 8 82 - 10 - 3.0/6249=1, ~6255=1, 6235/5.7=1 HB3 GLU 101 - HE21 GLN 19 poor 7 71 - 10 - ~10708=1 HB3 GLN 27 - HE21 GLN 19 lone 6 100 - 6 - HB2 GLN 27 - HE21 GLN 19 lone 6 100 - 6 - HB3 GLN 27 - HD21 ASN 20 lone 6 99 - 6 - HB2 GLN 27 - HD21 ASN 20 lone 6 99 - 6 - HB2 GLU 94 - HD21 ASN 20 lone 5 99 - 5 - HB2 GLU 54 - HD21 ASN 20 lone 5 86 - 6 - HB VAL 6 - HD21 ASN 20 lone 5 95 - 5 - HB ILE 90 - HE21 GLN 19 lone 5 100 - 5 - HG13 ILE 90 - HE21 GLN 19 lone 4 84 - 5 - HB2 LYS 31 - HE21 GLN 19 lone 4 100 - 4 - HB2 GLN 72 - HD21 ASN 20 lone 4 97 - 4 - HB ILE 90 - HD21 ASN 20 lone 3 99 - 3 - HB VAL 6 - HE21 GLN 19 lone 3 97 - 3 - HB3 GLU 101 - HD21 ASN 20 lone 3 69 - 4 - HB3 LEU 70 - HE21 GLN 19 lone 3 75 - 3 - HG13 ILE 90 - HD21 ASN 20 lone 3 82 - 3 - HB VAL 69 - HD21 ASN 20 lone 2 98 - 2 - HB2 LYS 31 - HD21 ASN 20 lone 2 99 - 2 - HB3 LEU 70 - HD21 ASN 20 lone 2 73 - 2 - HB3 GLU 63 - HE21 GLN 19 lone 2 63 - 3 - HB3 GLU 63 - HD21 ASN 20 lone 2 62 - 3 - Peak 6220 from nnoeabs.peaks (2.42, 7.63, 113.29 ppm; 3.54 A): 4 out of 16 assignments used, quality = 1.00: * HG2 GLN 19 + HE21 GLN 19 OK 100 100 - 100 - 3.5=100 HB3 ASN 20 + HD21 ASN 20 OK 88 88 - 100 - 3.5=100 HG3 GLN 19 + HE21 GLN 19 OK 75 75 - 100 - 3.5=100 HG2 GLN 19 + HD21 ASN 20 OK 49 99 - 50 - ~8858=11, ~8857=10...(13) HB3 ASN 20 - HE21 GLN 19 OK 39 90 - 44 - 3.5/6251=8, 8113/1.7=8...(12) HG3 GLN 19 - HD21 ASN 20 OK 34 73 - 46 - ~8858=11, ~8857=10...(12) HG3 GLN 49 - HE21 GLN 19 lone 7 85 - 9 - 527/4.5=1, 6228/1.7=1...(4) HE2 LYS 98 - HD21 ASN 20 lone 7 93 - 8 - 560/3.5=1 HE3 LYS 98 - HD21 ASN 20 lone 7 90 - 8 - 560/3.5=1 HG3 GLN 49 - HD21 ASN 20 lone 6 83 - 7 - 560/3.5=1 HE2 LYS 98 - HE21 GLN 19 lone 2 95 - 2 - HE3 LYS 98 - HE21 GLN 19 lone 2 92 - 2 - HB2 ASP 65 - HD21 ASN 20 lone 2 75 - 3 - HB2 ASP 65 - HE21 GLN 19 lone 1 77 - 1 - HG2 GLN 50 - HE21 GLN 19 lone 1 70 - 1 - HG2 GLN 50 - HD21 ASN 20 lone 0 68 - 1 - Peak 6221 from nnoeabs.peaks (2.39, 7.63, 113.29 ppm; 3.54 A): 3 out of 20 assignments used, quality = 1.00: * HG3 GLN 19 + HE21 GLN 19 OK 100 100 - 100 - 3.5=100 HG2 GLN 19 + HE21 GLN 19 OK 75 75 - 100 - 3.5=100 HG3 GLN 19 + HD21 ASN 20 OK 47 99 - 48 - ~8858=11, ~8857=10...(12) HG2 GLN 19 - HD21 ASN 20 OK 32 73 - 44 - ~8858=11, ~8857=10...(11) HB2 PRO 100 - HE21 GLN 19 OK 22 87 - 26 - 2.3/10173=8, 10175=3...(10) HB2 PRO 100 - HD21 ASN 20 OK 14 85 - 17 - 2.3/10173=5, 8583/4.4=3...(5) HB3 LEU 17 - HE21 GLN 19 lone 5 75 - 7 - 4.6/6673=1 HG2 GLU 75 - HE21 GLN 19 lone 5 92 - 6 - HB3 LEU 17 - HD21 ASN 20 lone 5 73 - 7 - 8541/5.7=1 HB2 PHE 41 - HD21 ASN 20 lone 5 98 - 5 - ~8113=1, ~8112=1 HB2 PHE 41 - HE21 GLN 19 lone 4 99 - 4 - HB2 GLU 101 - HE21 GLN 19 lone 3 59 - 5 - HG2 GLU 75 - HD21 ASN 20 lone 3 90 - 3 - HG2 GLU 56 - HE21 GLN 19 lone 2 99 - 2 - HB2 GLN 81 - HE21 GLN 19 lone 2 63 - 2 - HG2 GLN 50 - HE21 GLN 19 lone 1 100 - 1 - HG2 GLU 56 - HD21 ASN 20 lone 1 98 - 1 - HB2 GLU 101 - HD21 ASN 20 lone 1 57 - 2 - HB2 GLN 81 - HD21 ASN 20 lone 1 62 - 2 - HG2 GLN 50 - HD21 ASN 20 lone 1 99 - 1 - Peak 6222 from nnoeabs.peaks (6.94, 7.63, 113.29 ppm; 2.40 A): 1 out of 20 assignments used, quality = 1.00: * HE22 GLN 19 + HE21 GLN 19 OK 100 100 - 100 - 1.7=100 HE22 GLN 19 - HD21 ASN 20 OK 27 99 - 27 - 6230=9, ~6251=3, ~6257=3...(10) HD22 ASN 108 - HE21 GLN 19 lone 7 93 - 8 - 7340=2 HZ PHE 99 - HD21 ASN 20 lone 3 99 - 3 - H LEU 17 - HD21 ASN 20 lone 2 95 - 2 - H LEU 17 - HE21 GLN 19 lone 2 97 - 2 - HD22 ASN 108 - HD21 ASN 20 lone 2 91 - 2 - HZ PHE 99 - HE21 GLN 19 lone 2 100 - 2 - QD PHE 41 - HD21 ASN 20 lone 2 66 - 3 - QE PHE 41 - HD21 ASN 20 lone 2 73 - 2 - HE21 GLN 72 - HE21 GLN 19 lone 1 91 - 2 - QD PHE 41 - HE21 GLN 19 lone 1 68 - 2 - QE PHE 41 - HE21 GLN 19 lone 1 75 - 1 - HZ3 TRP 48 - HE21 GLN 19 lone 1 100 - 1 - HZ3 TRP 48 - HD21 ASN 20 lone 0 99 - 0 - HE21 GLN 72 - HD21 ASN 20 lone 0 89 - 0 - H ILE 61 - HE21 GLN 19 lone 0 65 - 0 - HD2 HIS 7 - HE21 GLN 19 lone 0 92 - 0 - HD2 HIS 7 - HD21 ASN 20 lone 0 90 - 0 - H ILE 61 - HD21 ASN 20 lone 0 64 - 0 - Peak 6223 from nnoeabs.peaks (6.94, 6.94, 113.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 19 + HE22 GLN 19 OK 100 100 - 100 Peak 6226 from nnoeabs.peaks (2.26, 6.94, 113.29 ppm; 6.00 A): 1 out of 16 assignments used, quality = 1.00: * HB2 GLN 19 + HE22 GLN 19 OK 100 100 - 100 - 4.5=100 HB3 GLN 49 - HE22 GLN 19 OK 27 98 - 27 - 1369/3.5=5, 3.0/9354=3...(10) HB3 GLN 72 - HE22 GLN 19 OK 22 96 - 23 - 3.0/2277=2, 1.8/6227=2...(10) HG2 GLN 89 - HE22 GLN 19 OK 17 96 - 18 - 507/5.1=3, 525/4.5=3...(6) HB2 GLU 75 - HE22 GLN 19 OK 17 99 - 17 - 507/5.1=2, 525/4.5=2...(7) HB3 GLU 75 - HE22 GLN 19 OK 17 99 - 17 - 507/5.1=2, 525/4.5=2...(7) HG2 GLU 101 - HE22 GLN 19 OK 16 92 - 17 - 1.8/10708=3, 10708=3...(5) HG3 GLU 101 - HE22 GLN 19 OK 15 91 - 17 - 1.8/10708=3, 10708=3...(5) HG3 GLU 94 - HE22 GLN 19 OK 15 99 - 15 - 3.0/6227=2, ~2609=2...(4) HG3 GLU 54 - HE22 GLN 19 OK 14 100 - 14 - 1646/1.7=2, 3.0/6227=1, ~1639=1 HG2 GLN 96 - HE22 GLN 19 OK 14 100 - 14 - ~6249=2, 507/5.1=1...(6) HG2 GLN 49 - HE22 GLN 19 OK 14 65 - 21 - 4.0/9354=3, 1377/3.5=3...(10) HG2 GLN 72 - HE22 GLN 19 OK 14 73 - 19 - 4.1/2277=2, 3.0/6227=2...(8) HG3 GLN 89 - HE22 GLN 19 OK 13 84 - 16 - 507/5.1=2, 525/4.5=2...(6) HB2 GLN 86 - HE22 GLN 19 lone 10 100 - 10 - 507/5.1=1, 525/4.5=1 HG2 GLN 86 - HE22 GLN 19 lone 7 88 - 8 - Peak 6227 from nnoeabs.peaks (1.98, 6.94, 113.29 ppm; 6.00 A): 2 out of 18 assignments used, quality = 1.00: * HB3 GLN 19 + HE22 GLN 19 OK 100 100 - 100 - 4.5=100 HB3 PRO 100 + HE22 GLN 19 OK 47 96 - 49 - ~10173=11, ~10175=8...(11) HG3 PRO 100 - HE22 GLN 19 OK 34 94 - 37 - ~10175=8, ~10181=6...(10) HG2 PRO 100 - HE22 GLN 19 OK 34 94 - 37 - ~10175=8, ~10181=6...(10) HB2 GLN 72 - HE22 GLN 19 OK 19 98 - 19 - 1.8/6226=3, 3.0/2277=2...(8) HB3 GLN 89 - HE22 GLN 19 OK 17 84 - 20 - 3509/5.1=4, 3512/4.5=2...(10) HB2 GLU 94 - HE22 GLN 19 OK 15 100 - 14 - 3.0/6226=2, ~2609=1...(5) HB2 GLU 54 - HE22 GLN 19 OK 12 88 - 14 - ~1646=2, 3.0/6226=2...(5) HB VAL 69 - HE22 GLN 19 OK 10 99 - 10 - 3.0/8462=2, 2.1/8460=1 HB3 GLU 101 - HE22 GLN 19 poor 10 71 - 13 - 3.0/10708=3, 3.0/10708=3 HB2 GLN 27 - HE22 GLN 19 lone 7 100 - 7 - HB3 GLN 27 - HE22 GLN 19 lone 7 100 - 7 - HB ILE 90 - HE22 GLN 19 lone 6 100 - 6 - HB2 LYS 31 - HE22 GLN 19 lone 6 100 - 5 - HG13 ILE 90 - HE22 GLN 19 lone 5 84 - 6 - HB VAL 6 - HE22 GLN 19 lone 4 97 - 4 - HB3 LEU 70 - HE22 GLN 19 lone 3 75 - 4 - HB3 GLU 63 - HE22 GLN 19 lone 2 63 - 4 - Peak 6228 from nnoeabs.peaks (2.42, 6.94, 113.29 ppm; 4.00 A): 3 out of 8 assignments used, quality = 1.00: * HG2 GLN 19 + HE22 GLN 19 OK 100 100 - 100 - 3.5=100 HG3 GLN 19 + HE22 GLN 19 OK 75 75 - 100 - 3.5=100 HB3 ASN 20 + HE22 GLN 19 OK 50 90 - 56 - 1.8/8112=11, 8113=8...(14) HG3 GLN 49 - HE22 GLN 19 poor 9 85 - 11 - 527/4.5=2, 509/5.1=1...(5) HE2 LYS 98 - HE22 GLN 19 lone 3 95 - 3 - HE3 LYS 98 - HE22 GLN 19 lone 3 92 - 3 - HB2 ASP 65 - HE22 GLN 19 lone 1 77 - 2 - HG2 GLN 50 - HE22 GLN 19 lone 1 70 - 2 - Peak 6229 from nnoeabs.peaks (2.39, 6.94, 113.29 ppm; 3.89 A): 2 out of 10 assignments used, quality = 1.00: * HG3 GLN 19 + HE22 GLN 19 OK 100 100 - 100 - 3.5=100 HG2 GLN 19 + HE22 GLN 19 OK 75 75 - 100 - 3.5=100 HB2 PRO 100 - HE22 GLN 19 OK 24 87 - 28 - ~10173=6, 10175/1.7=5...(11) HB2 PHE 41 - HE22 GLN 19 lone 5 99 - 5 - HB3 LEU 17 - HE22 GLN 19 lone 5 75 - 7 - HG2 GLU 75 - HE22 GLN 19 lone 5 92 - 6 - HB2 GLU 101 - HE22 GLN 19 lone 4 59 - 7 - 3.0/10708=1, 3.0/10708=1 HB2 GLN 81 - HE22 GLN 19 lone 2 63 - 3 - HG2 GLN 50 - HE22 GLN 19 lone 2 100 - 2 - HG2 GLU 56 - HE22 GLN 19 lone 2 99 - 2 - Peak 6230 from nnoeabs.peaks (7.63, 6.94, 113.29 ppm; 2.44 A): 1 out of 9 assignments used, quality = 1.00: * HE21 GLN 19 + HE22 GLN 19 OK 100 100 - 100 - 1.7=100 HD21 ASN 20 - HE22 GLN 19 OK 28 100 - 28 - 6222=9, ~6251=4, ~6257=3...(11) HD21 ASN 108 - HE22 GLN 19 lone 8 99 - 8 - 7334=2, ~7340=1 HE22 GLN 96 - HE22 GLN 19 lone 3 99 - 3 - H GLU 54 - HE22 GLN 19 lone 2 100 - 2 - H GLU 94 - HE22 GLN 19 lone 2 96 - 2 - H ASN 68 - HE22 GLN 19 lone 1 63 - 2 - H LYS 84 - HE22 GLN 19 lone 1 82 - 1 - H ARG 44 - HE22 GLN 19 lone 0 63 - 0 - Peak 6231 from nnoeabs.peaks (7.31, 7.31, 113.99 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * H ASN 20 + H ASN 20 OK 100 100 - 100 HE22 GLN 81 - HE22 GLN 81 OK 38 38 - 100 Peak 6233 from nnoeabs.peaks (4.50, 7.31, 113.99 ppm; 3.60 A): 1 out of 22 assignments used, quality = 1.00: * HA GLN 19 + H ASN 20 OK 100 100 - 100 - 3.6=100 HA PRO 100 - H ASN 20 OK 36 100 - 37 - 2.3/6237=5, 10184/3.0=4...(15) HA GLN 89 - H ASN 20 OK 15 100 - 15 - 3.0/8115=3, 524/4.6=2...(6) HA TRP 60 - H ASN 20 OK 13 97 - 14 - 10513/8114=3, 1874=2...(6) HA ALA 45 - H ASN 20 lone 7 96 - 7 - 4.9/6240=1, 2.1/8297=1 HA LYS 88 - H ASN 20 lone 4 100 - 4 - HA ASN 68 - H ASN 20 lone 3 98 - 3 - HA SER 9 - H ASN 20 lone 3 82 - 3 - HA GLN 19 - HE22 GLN 81 lone 2 48 - 5 - 513=1 HA PRO 100 - HE22 GLN 81 lone 1 48 - 3 - HA ASN 68 - HE22 GLN 81 lone 1 44 - 3 - HA SER 107 - H ASN 20 lone 1 96 - 1 - HA SER 4 - H ASN 20 lone 1 100 - 1 - HA TYR 39 - H ASN 20 lone 1 81 - 1 - HA TRP 60 - HE22 GLN 81 lone 1 44 - 2 - HA SER 9 - HE22 GLN 81 lone 1 34 - 3 - HA TYR 39 - HE22 GLN 81 lone 1 33 - 3 - 1098/3.5=1 HA GLN 89 - HE22 GLN 81 lone 1 47 - 1 - HA LYS 88 - HE22 GLN 81 lone 1 48 - 1 - HA ALA 45 - HE22 GLN 81 lone 0 42 - 1 - HA SER 4 - HE22 GLN 81 lone 0 47 - 1 - HA SER 107 - HE22 GLN 81 lone 0 43 - 1 - Peak 6234 from nnoeabs.peaks (2.26, 7.31, 113.99 ppm; 3.74 A): 5 out of 32 assignments used, quality = 0.86: * HB2 GLN 19 + H ASN 20 OK 74 100 - 74 - 4.6=54, 1.8/531=15...(10) HG2 GLN 96 + H ASN 20 OK 19 100 - 20 - 3.0/8115=4, 1.8/10965=2...(8) HG2 GLN 89 + H ASN 20 OK 13 96 - 14 - 3.0/8115=4, 507/3.6=2...(5) HB3 GLN 49 + H ASN 20 OK 12 98 - 12 - 507/3.6=2, 1369/5.0=2...(6) HG3 GLN 89 + H ASN 20 OK 10 84 - 13 - 3.0/8115=4, 4.0/6233=2...(5) HB2 GLU 75 - H ASN 20 lone 9 99 - 9 - 507/3.6=1 HB3 GLU 75 - H ASN 20 lone 9 99 - 8 - 507/3.6=1 HB2 GLN 86 - H ASN 20 lone 7 100 - 7 - HB2 GLN 86 - HE22 GLN 81 poor 7 48 - 15 - 3339/3.5=4, ~10976=2...(6) HG2 GLN 49 - H ASN 20 lone 7 65 - 10 - 1.8/6242=2, 507/3.6=1...(4) HG2 GLN 86 - HE22 GLN 81 poor 6 37 - 17 - 3357/3.5=4, ~10976=3...(6) HB3 GLN 72 - H ASN 20 lone 6 96 - 6 - 507/3.6=1 HB3 GLN 72 - HE22 GLN 81 poor 6 42 - 14 - 2299/4.6=3, 2293/5.9=2...(7) HB2 GLU 75 - HE22 GLN 81 poor 6 46 - 12 - ~9945=2, ~9946=2...(5) HB3 GLU 75 - HE22 GLN 81 poor 6 46 - 12 - ~9945=2, ~9946=2...(5) HG2 GLU 101 - H ASN 20 lone 5 92 - 6 - 4.9/10182=1 HG3 GLU 101 - H ASN 20 lone 5 91 - 6 - 4.9/10182=1 HG3 GLU 54 - H ASN 20 lone 5 100 - 5 - HG2 GLN 86 - H ASN 20 lone 5 88 - 5 - HG2 GLN 72 - HE22 GLN 81 poor 4 29 - 13 - 2308/4.6=3, 3357/3.5=2...(7) HG3 GLU 94 - H ASN 20 lone 4 99 - 4 - HG2 GLN 72 - H ASN 20 lone 3 73 - 5 - HB2 GLN 19 - HE22 GLN 81 lone 3 48 - 5 - HG2 GLU 101 - HE22 GLN 81 lone 2 39 - 5 - HG3 GLU 101 - HE22 GLN 81 lone 2 39 - 5 - HG3 GLU 54 - HE22 GLN 81 lone 1 48 - 3 - HB3 GLN 49 - HE22 GLN 81 lone 1 45 - 2 - HG2 GLN 96 - HE22 GLN 81 lone 1 48 - 2 - HG3 GLU 94 - HE22 GLN 81 lone 1 46 - 2 - HG2 GLN 89 - HE22 GLN 81 lone 0 42 - 1 - HG3 GLN 89 - HE22 GLN 81 lone 0 34 - 1 - HG2 GLN 49 - HE22 GLN 81 lone 0 25 - 1 - Peak 6235 from nnoeabs.peaks (1.98, 7.31, 113.99 ppm; 4.61 A): 4 out of 36 assignments used, quality = 1.00: * HB3 GLN 19 + H ASN 20 OK 100 100 - 100 - 4.6=100 HB3 PRO 100 + H ASN 20 OK 53 96 - 56 - 2.3/6233=8, 1.8/6237=8...(18) HG2 PRO 100 + H ASN 20 OK 50 94 - 53 - 2.3/6237=7, 3.8/6233=6...(17) HG3 PRO 100 + H ASN 20 OK 50 94 - 53 - 2.3/6237=7, 3.8/6233=6...(17) HB3 GLN 89 - H ASN 20 OK 19 84 - 23 - 1.8/8115=7, 3509/3.6=3...(6) HB3 GLU 101 - H ASN 20 poor 9 71 - 13 - 4.1/10196=4, 4.0/10182=2 HB2 GLN 72 - H ASN 20 lone 9 98 - 9 - 508/3.6=1, 1.8/6234=1 HB3 GLN 27 - H ASN 20 lone 9 100 - 8 - 4.0/8861=2, 3.0/6241=1 HB2 GLN 27 - H ASN 20 lone 9 100 - 8 - 4.0/8861=2, 3.0/6241=1 HB2 GLN 72 - HE22 GLN 81 poor 8 45 - 19 - 2289/4.6=5, 2283/5.9=2...(10) HB3 LEU 70 - H ASN 20 lone 6 75 - 8 - 1.8/9834=1 HB ILE 90 - H ASN 20 lone 5 100 - 5 - 3.2/10685=1 HB VAL 69 - HE22 GLN 81 poor 5 46 - 12 - ~8459=2, 2177/5.9=2...(6) HB2 GLU 94 - H ASN 20 lone 5 100 - 5 - HG13 ILE 90 - H ASN 20 lone 5 84 - 6 - 2.1/10685=2 HB2 GLU 54 - H ASN 20 lone 5 88 - 5 - HB VAL 69 - H ASN 20 lone 4 99 - 4 - HB2 LYS 31 - H ASN 20 lone 4 100 - 4 - HB3 GLN 19 - HE22 GLN 81 lone 4 48 - 8 - 531=2, 3.0/513=1 HB VAL 6 - H ASN 20 lone 3 97 - 3 - HB3 GLN 27 - HE22 GLN 81 lone 3 48 - 6 - ~11088=1 HB2 GLN 27 - HE22 GLN 81 lone 3 47 - 6 - ~11088=1 HB3 GLU 101 - HE22 GLN 81 lone 2 28 - 8 - ~10972=2, 1.8/10194=2...(4) HB3 GLU 63 - H ASN 20 lone 2 63 - 3 - HB3 PRO 100 - HE22 GLN 81 lone 2 43 - 4 - HB2 GLU 94 - HE22 GLN 81 lone 2 48 - 4 - HB2 GLU 54 - HE22 GLN 81 lone 1 37 - 4 - HG3 PRO 100 - HE22 GLN 81 lone 1 41 - 3 - HG2 PRO 100 - HE22 GLN 81 lone 1 41 - 3 - HB3 LEU 70 - HE22 GLN 81 lone 1 30 - 4 - HB VAL 6 - HE22 GLN 81 lone 1 44 - 3 - HB2 LYS 31 - HE22 GLN 81 lone 1 48 - 2 - HB ILE 90 - HE22 GLN 81 lone 1 47 - 2 - HG13 ILE 90 - HE22 GLN 81 lone 1 34 - 2 - HB3 GLN 89 - HE22 GLN 81 lone 1 34 - 2 - HB3 GLU 63 - HE22 GLN 81 lone 0 24 - 2 - Peak 6236 from nnoeabs.peaks (2.42, 7.31, 113.99 ppm; 3.46 A): 5 out of 16 assignments used, quality = 0.94: HB3 ASN 20 + H ASN 20 OK 67 90 - 75 - 4.1=62, 1.8/6241=16...(6) * HG2 GLN 19 + H ASN 20 OK 62 100 - 62 - 5.0=33, 3.0/531=10...(12) HG3 GLN 19 + H ASN 20 OK 43 75 - 57 - 5.0=33, 3.0/531=10...(9) HE2 LYS 98 + H ASN 20 OK 12 95 - 13 - 3.0/8116=2, 553/3.0=1...(6) HE3 LYS 98 + H ASN 20 OK 12 92 - 13 - 3.0/8116=2, 553/3.0=1...(6) HG3 GLN 49 - H ASN 20 poor 9 85 - 11 - 509/3.6=2, 2.9/6234=1, 527/4.6=1 HB2 ASP 65 - H ASN 20 lone 2 77 - 3 - HG2 GLN 19 - HE22 GLN 81 lone 2 48 - 4 - HB2 ASP 65 - HE22 GLN 81 lone 1 31 - 5 - 8423/1.7=1, ~10466=1 HG3 GLN 19 - HE22 GLN 81 lone 1 30 - 4 - HE2 LYS 98 - HE22 GLN 81 lone 1 42 - 3 - HE3 LYS 98 - HE22 GLN 81 lone 1 39 - 3 - HG2 GLN 50 - HE22 GLN 81 lone 1 27 - 3 - HG2 GLN 50 - H ASN 20 lone 1 70 - 1 - HB3 ASN 20 - HE22 GLN 81 lone 1 38 - 2 - HG3 GLN 49 - HE22 GLN 81 lone 0 35 - 1 - Peak 6237 from nnoeabs.peaks (2.39, 7.31, 113.99 ppm; 3.37 A): 5 out of 20 assignments used, quality = 0.85: * HG3 GLN 19 + H ASN 20 OK 56 100 - 56 - 5.0=31, 3.0/531=10...(9) HG2 GLN 19 + H ASN 20 OK 41 75 - 55 - 5.0=31, 3.0/531=10...(10) HB2 PRO 100 + H ASN 20 OK 29 87 - 34 - 2.3/6233=5, 2804/3.6=4...(16) HB3 LEU 17 + H ASN 20 OK 12 75 - 16 - 1.8/8115=5, 3.1/8116=3...(6) HB2 GLN 81 + HE22 GLN 81 OK 11 24 - 45 - 4.6=40, 3.0/10659=3...(4) HB3 LEU 17 - HE22 GLN 81 poor 5 30 - 18 - 1.8/8115=3, 8541=2...(8) HB2 GLU 101 - H ASN 20 lone 4 59 - 7 - 4.1/10196=2, 4.0/10182=1 HG2 GLU 75 - H ASN 20 lone 4 92 - 4 - HG2 GLU 75 - HE22 GLN 81 lone 4 39 - 10 - 9946/1.7=3, ~9945=2...(4) HB2 GLN 81 - H ASN 20 lone 4 63 - 6 - 3.0/8862=1, 3.0/10659=1 HB2 PHE 41 - H ASN 20 lone 4 99 - 4 - HG2 GLU 56 - H ASN 20 lone 2 99 - 2 - HG3 GLN 19 - HE22 GLN 81 lone 2 48 - 4 - HB2 GLU 101 - HE22 GLN 81 lone 2 22 - 9 - 10601/3.5=2, 10597/4.6=2 HG2 GLN 50 - HE22 GLN 81 lone 2 48 - 4 - HG2 GLN 50 - H ASN 20 lone 1 100 - 1 - HG2 GLU 56 - HE22 GLN 81 lone 1 46 - 3 - 9521/3.5=1 HG2 GLN 19 - HE22 GLN 81 lone 1 30 - 4 - HB2 PRO 100 - HE22 GLN 81 lone 1 36 - 3 - HB2 PHE 41 - HE22 GLN 81 lone 1 46 - 1 - Peak 6239 from nnoeabs.peaks (6.94, 7.31, 113.99 ppm; 6.00 A): 7 out of 20 assignments used, quality = 0.94: * HE22 GLN 19 + H ASN 20 OK 74 100 - 74 - 4.5/531=21, 3.5/549=15...(12) H LEU 17 + H ASN 20 OK 41 97 - 42 - 4.0/8115=8, 4.0/8541=6...(13) HZ PHE 99 + H ASN 20 OK 37 100 - 37 - 5.9/6240=8, 8112/4.1=5...(11) QE PHE 41 + H ASN 20 OK 15 75 - 19 - 10406/4.1=7, 10406/5.0=3...(4) QD PHE 41 + H ASN 20 OK 14 68 - 20 - 8112/4.1=4, 8113/4.1=4...(5) H ILE 61 + H ASN 20 OK 12 65 - 18 - 3.6/6233=3, 4.3/1884=3...(8) H LEU 17 + HE22 GLN 81 OK 11 44 - 25 - 4.0/8541=6, 4.0/8843=5...(7) HZ3 TRP 48 - H ASN 20 lone 10 100 - 10 - HE21 GLN 72 - H ASN 20 poor 10 91 - 10 - 7008/4.6=1, 4.5/6234=1 HD22 ASN 108 - H ASN 20 lone 8 93 - 8 - 3.5/8862=2 HE21 GLN 72 - HE22 GLN 81 poor 7 39 - 19 - 7011/4.6=7, 9874/5.9=5...(4) HE22 GLN 19 - HE22 GLN 81 poor 5 48 - 11 - 4.5/531=1, 10304/3.5=1...(4) HZ PHE 99 - HE22 GLN 81 poor 5 48 - 11 - 5715/1.7=2, 2.2/5711=1, 5714=1 HZ3 TRP 48 - HE22 GLN 81 lone 4 48 - 8 - 11072/3.5=2 HD2 HIS 7 - H ASN 20 lone 4 92 - 4 - H ILE 61 - HE22 GLN 81 poor 3 25 - 13 - 4.0/11038=3, 4.6/9643=2...(4) HD22 ASN 108 - HE22 GLN 81 lone 3 40 - 7 - 7338/3.5=1, ~10974=1 QE PHE 41 - HE22 GLN 81 lone 2 30 - 6 - 10406/3.5=1 QD PHE 41 - HE22 GLN 81 lone 2 26 - 6 - HD2 HIS 7 - HE22 GLN 81 lone 1 39 - 3 - Peak 6240 from nnoeabs.peaks (5.11, 7.31, 113.99 ppm; 3.56 A): 1 out of 8 assignments used, quality = 1.00: * HA ASN 20 + H ASN 20 OK 100 100 - 100 - 3.0=100 HA PHE 99 - H ASN 20 OK 42 100 - 42 - 3789=7, 565/4.1=4...(18) HA ASP 46 - H ASN 20 OK 16 90 - 17 - 3.6/9264=3, 550=2...(7) HA VAL 25 - H ASN 20 OK 15 100 - 15 - 3.2/8116=2, 558/4.1=2...(5) HA PHE 99 - HE22 GLN 81 lone 3 48 - 6 - HA ASN 20 - HE22 GLN 81 lone 1 48 - 3 - HA VAL 25 - HE22 GLN 81 lone 1 48 - 2 - HA ASP 46 - HE22 GLN 81 lone 0 38 - 1 - Peak 6241 from nnoeabs.peaks (2.21, 7.31, 113.99 ppm; 3.79 A): 4 out of 18 assignments used, quality = 0.93: * HB2 ASN 20 + H ASN 20 OK 88 100 - 88 - 4.1=81, 1.8/6242=16...(4) HG3 GLN 96 + H ASN 20 OK 24 99 - 25 - 3.0/8115=4, 552/3.0=4...(11) HB VAL 102 + H ASN 20 OK 19 91 - 21 - 2.1/8116=4, 552/3.0=3...(8) HG3 GLN 89 + H ASN 20 OK 12 84 - 15 - 3.0/8115=4, 4.0/6233=2...(5) HG2 GLN 89 - H ASN 20 poor 9 65 - 13 - 3.0/8115=4, 4.0/6233=2...(4) HG3 GLN 27 - H ASN 20 lone 5 84 - 6 - HB2 PRO 35 - H ASN 20 lone 4 82 - 5 - HB VAL 102 - HE22 GLN 81 lone 1 39 - 4 - HB2 ASN 20 - HE22 GLN 81 lone 1 48 - 3 - HG2 GLU 63 - H ASN 20 lone 1 63 - 2 - HG3 GLU 63 - H ASN 20 lone 1 61 - 2 - HG3 GLN 27 - HE22 GLN 81 lone 1 34 - 3 - HG3 GLN 96 - HE22 GLN 81 lone 1 46 - 1 - HG3 GLN 89 - HE22 GLN 81 lone 0 34 - 1 - HB2 PRO 35 - HE22 GLN 81 lone 0 34 - 1 - HG2 GLN 89 - HE22 GLN 81 lone 0 25 - 1 - HG2 GLU 63 - HE22 GLN 81 lone 0 24 - 1 - HG3 GLU 63 - HE22 GLN 81 lone 0 23 - 1 - Peak 6242 from nnoeabs.peaks (2.45, 7.31, 113.99 ppm; 3.61 A): 2 out of 16 assignments used, quality = 0.92: * HB3 ASN 20 + H ASN 20 OK 81 100 - 81 - 4.1=70, 1.8/6241=18...(6) HG2 GLN 19 + H ASN 20 OK 60 90 - 67 - 5.0=38, 3.0/531=11...(12) HE3 LYS 98 - H ASN 20 OK 15 100 - 15 - 3.0/8116=2, 553/3.0=2...(6) HE2 LYS 98 - H ASN 20 OK 15 100 - 15 - 3.0/8116=2, 553/3.0=2...(6) HG3 GLN 49 - H ASN 20 OK 12 100 - 12 - 509/3.6=2, 2.9/6234=1...(4) HB2 ASP 65 - H ASN 20 lone 4 99 - 4 - HB2 ASP 65 - HE22 GLN 81 lone 3 46 - 7 - 8423/1.7=2, ~10466=1 HE3 LYS 13 - HE22 GLN 81 lone 2 25 - 8 - 8423/1.7=2, 10631/4.6=2...(4) HB2 ASP 53 - H ASN 20 lone 2 73 - 2 - HG2 GLN 19 - HE22 GLN 81 lone 2 38 - 4 - HE3 LYS 98 - HE22 GLN 81 lone 2 48 - 3 - HE2 LYS 98 - HE22 GLN 81 lone 2 47 - 3 - HE3 LYS 13 - H ASN 20 lone 1 65 - 2 - HB3 ASN 20 - HE22 GLN 81 lone 1 48 - 2 - HG3 GLN 49 - HE22 GLN 81 lone 1 48 - 1 - HB2 ASP 53 - HE22 GLN 81 lone 1 29 - 2 - Peak 6245 from nnoeabs.peaks (8.68, 7.31, 113.99 ppm; 4.64 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 21 + H ASN 20 OK 100 100 - 100 - 4.6=100 H GLY 106 - H ASN 20 lone 7 95 - 7 - 563/4.1=2, 556/3.0=2, 570/4.1=2 H VAL 21 - HE22 GLN 81 lone 2 48 - 5 - 11066/5.9=3 H GLY 106 - HE22 GLN 81 lone 0 42 - 1 - Peak 6246 from nnoeabs.peaks (7.63, 7.63, 113.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 20 + HD21 ASN 20 OK 100 100 - 100 HE21 GLN 19 + HE21 GLN 19 OK 99 99 - 100 Peak 6247 from nnoeabs.peaks (7.31, 7.63, 113.39 ppm; 6.00 A): 3 out of 26 assignments used, quality = 1.00: * H ASN 20 + HD21 ASN 20 OK 100 100 - 100 - 5.7=100 H ASN 20 + HE21 GLN 19 OK 80 99 - 81 - 531/4.5=21, 3.6/8856=21...(13) QD PHE 99 + HD21 ASN 20 OK 46 99 - 46 - 10730/3.5=11...(7) QD PHE 99 - HE21 GLN 19 OK 26 98 - 27 - 531/4.5=5, 513/5.1=4...(8) HE3 TRP 60 - HE21 GLN 19 OK 15 97 - 15 - 513/5.1=3, 10916/4.5=3...(6) QE PHE 104 - HD21 ASN 20 OK 13 100 - 13 - 557/3.5=2, 550/4.4=2...(5) HZ2 TRP 48 - HE21 GLN 19 OK 11 98 - 11 - 5624/1.7=2, 531/4.5=1 HZ3 TRP 42 - HD21 ASN 20 OK 11 85 - 12 - 10409/4.4=5, 557/3.5=3...(4) QE PHE 104 - HE21 GLN 19 poor 10 99 - 10 - 531/4.5=2, 513/5.1=1 HE22 GLN 81 - HE21 GLN 19 poor 9 88 - 10 - 531/4.5=1, 549/3.5=1, 513/5.1=1 HE3 TRP 80 - HD21 ASN 20 lone 8 99 - 8 - 550/4.4=3, 557/3.5=2 QE PHE 79 - HE21 GLN 19 lone 7 99 - 7 - ~10840=1 HE3 TRP 80 - HE21 GLN 19 lone 7 98 - 7 - 513/5.1=1 HZ PHE 10 - HE21 GLN 19 lone 7 98 - 7 - 531/4.5=1, 513/5.1=1 HE3 TRP 60 - HD21 ASN 20 lone 6 99 - 6 - QE PHE 79 - HD21 ASN 20 lone 6 100 - 6 - HH2 TRP 42 - HD21 ASN 20 lone 6 68 - 8 - ~557=2, 557/3.5=2, 550/4.4=1 HZ3 TRP 42 - HE21 GLN 19 lone 6 83 - 7 - HE22 GLN 81 - HD21 ASN 20 lone 5 90 - 6 - HZ2 TRP 48 - HD21 ASN 20 lone 5 99 - 5 - HZ PHE 10 - HD21 ASN 20 lone 4 99 - 4 - HE22 GLN 86 - HE21 GLN 19 lone 4 57 - 7 - HE3 TRP 48 - HE21 GLN 19 lone 4 57 - 6 - HH2 TRP 42 - HE21 GLN 19 lone 3 66 - 5 - HE22 GLN 86 - HD21 ASN 20 lone 3 59 - 5 - HE3 TRP 48 - HD21 ASN 20 lone 3 59 - 5 - Peak 6249 from nnoeabs.peaks (2.21, 7.63, 113.39 ppm; 4.32 A): 2 out of 18 assignments used, quality = 1.00: * HB2 ASN 20 + HD21 ASN 20 OK 100 100 - 100 - 3.5=100 HB2 ASN 20 + HE21 GLN 19 OK 63 99 - 64 - 8112/1.7=16, 561=14...(11) HG3 GLN 96 - HD21 ASN 20 OK 35 99 - 35 - 2676=6, 566/3.5=5...(15) HB VAL 102 - HD21 ASN 20 OK 22 91 - 25 - ~8595=4, 566/3.5=4...(10) HG3 GLN 89 - HD21 ASN 20 poor 10 84 - 12 - 566/3.5=1, 6241/5.7=1...(5) HG3 GLN 96 - HE21 GLN 19 lone 9 98 - 10 - 2676=1, 3.5/7221=1 HG3 GLN 89 - HE21 GLN 19 lone 8 82 - 9 - 4.0/6217=1 HG2 GLN 89 - HD21 ASN 20 poor 7 65 - 10 - ~6255=1, 566/3.5=1 HG2 GLN 89 - HE21 GLN 19 lone 5 64 - 8 - 4.0/6217=1 HB2 PRO 35 - HD21 ASN 20 lone 4 82 - 5 - HG3 GLN 27 - HD21 ASN 20 lone 4 84 - 4 - HB VAL 102 - HE21 GLN 19 lone 4 89 - 4 - HG3 GLN 27 - HE21 GLN 19 lone 2 82 - 3 - HG2 GLU 63 - HD21 ASN 20 lone 1 63 - 2 - HG3 GLU 63 - HD21 ASN 20 lone 1 61 - 2 - HB2 PRO 35 - HE21 GLN 19 lone 1 80 - 1 - HG2 GLU 63 - HE21 GLN 19 lone 1 62 - 1 - HG3 GLU 63 - HE21 GLN 19 lone 1 60 - 1 - Peak 6250 from nnoeabs.peaks (2.45, 7.63, 113.39 ppm; 3.82 A): 4 out of 16 assignments used, quality = 1.00: * HB3 ASN 20 + HD21 ASN 20 OK 100 100 - 100 - 3.5=100 HG2 GLN 19 + HE21 GLN 19 OK 88 88 - 100 - 3.5=100 HG2 GLN 19 + HD21 ASN 20 OK 50 90 - 56 - ~8858=14, ~8857=11...(13) HB3 ASN 20 + HE21 GLN 19 OK 50 99 - 51 - 8113/1.7=11, 3.5/6251=10...(12) HE3 LYS 98 - HD21 ASN 20 lone 10 100 - 10 - 560/3.5=2, 553/4.4=1...(5) HE2 LYS 98 - HD21 ASN 20 lone 10 100 - 10 - 560/3.5=2, 553/4.4=1...(5) HG3 GLN 49 - HE21 GLN 19 lone 10 99 - 10 - 527/4.5=1, 1383/4.5=1...(5) HG3 GLN 49 - HD21 ASN 20 lone 9 100 - 9 - 560/3.5=1 HB2 ASP 53 - HD21 ASN 20 lone 6 73 - 8 - 1.8/1613=2, 1607=2, 3.0/1598=1 HB2 ASP 65 - HD21 ASN 20 lone 4 99 - 3 - HB2 ASP 53 - HE21 GLN 19 lone 3 71 - 5 - 1.8/1613=1, 1607=1 HE2 LYS 98 - HE21 GLN 19 lone 3 99 - 3 - HE3 LYS 98 - HE21 GLN 19 lone 3 99 - 3 - HB2 ASP 65 - HE21 GLN 19 lone 2 98 - 2 - HE3 LYS 13 - HD21 ASN 20 lone 1 65 - 2 - HE3 LYS 13 - HE21 GLN 19 lone 1 64 - 1 - Peak 6251 from nnoeabs.peaks (6.53, 7.63, 113.39 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 20 + HD21 ASN 20 OK 100 100 - 100 - 1.7=100 HD22 ASN 20 + HE21 GLN 19 OK 57 99 - 58 - 6257=15, 8858/4.5=12...(13) Peak 6252 from nnoeabs.peaks (6.53, 6.53, 113.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 20 + HD22 ASN 20 OK 100 100 - 100 Peak 6255 from nnoeabs.peaks (2.21, 6.53, 113.39 ppm; 6.00 A): 2 out of 9 assignments used, quality = 1.00: * HB2 ASN 20 + HD22 ASN 20 OK 100 100 - 100 - 3.5=100 HG3 GLN 96 + HD22 ASN 20 OK 47 99 - 48 - 566/3.5=7, 6249/1.7=6...(15) HB VAL 102 - HD22 ASN 20 OK 35 91 - 40 - ~8595=8, ~8596=6...(11) HG3 GLN 89 - HD22 ASN 20 OK 15 84 - 18 - 6241/5.7=3, 552/4.4=2...(6) HG2 GLN 89 - HD22 ASN 20 OK 11 65 - 16 - 6241/5.7=2, ~6249=2...(7) HB2 PRO 35 - HD22 ASN 20 lone 6 82 - 7 - HG3 GLN 27 - HD22 ASN 20 lone 6 84 - 7 - 6241/5.7=1 HG2 GLU 63 - HD22 ASN 20 lone 3 63 - 4 - HG3 GLU 63 - HD22 ASN 20 lone 3 61 - 4 - Peak 6256 from nnoeabs.peaks (2.45, 6.53, 113.39 ppm; 6.00 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ASN 20 + HD22 ASN 20 OK 100 100 - 100 - 3.5=100 HG2 GLN 19 + HD22 ASN 20 OK 78 90 - 87 - 3.0/8858=40, 3.0/8857=36...(16) HE3 LYS 98 - HD22 ASN 20 OK 21 100 - 21 - 560/3.5=3, 6242/5.7=3...(10) HE2 LYS 98 - HD22 ASN 20 OK 21 100 - 21 - 560/3.5=3, 6242/5.7=3...(10) HG3 GLN 49 - HD22 ASN 20 OK 18 100 - 18 - 560/3.5=2, 6242/5.7=2...(10) HB2 ASP 53 - HD22 ASN 20 poor 9 73 - 11 - ~1613=2, 1607/1.7=2, ~1598=2 HB2 ASP 65 - HD22 ASN 20 lone 8 99 - 8 - 560/3.5=1 HE3 LYS 13 - HD22 ASN 20 lone 2 65 - 3 - Peak 6257 from nnoeabs.peaks (7.63, 6.53, 113.39 ppm; 3.61 A): 2 out of 7 assignments used, quality = 1.00: * HD21 ASN 20 + HD22 ASN 20 OK 100 100 - 100 - 1.7=100 HE21 GLN 19 + HD22 ASN 20 OK 58 100 - 58 - 6251=17, 4.5/8858=12...(13) HE22 GLN 96 - HD22 ASN 20 OK 21 100 - 21 - 561/3.5=3, 568/3.5=3...(9) HD21 ASN 108 - HD22 ASN 20 lone 5 100 - 4 - H GLU 54 - HD22 ASN 20 lone 3 100 - 3 - H GLU 94 - HD22 ASN 20 lone 2 98 - 2 - H LYS 84 - HD22 ASN 20 lone 2 87 - 2 - Peak 6258 from nnoeabs.peaks (8.68, 8.68, 116.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 21 + H VAL 21 OK 100 100 - 100 Peak 6260 from nnoeabs.peaks (5.11, 8.68, 116.09 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 20 + H VAL 21 OK 100 100 - 100 - 3.6=100 HA PHE 99 - H VAL 21 OK 22 100 - 22 - 8873/4.0=5, 8872/4.0=5...(5) HA VAL 25 - H VAL 21 OK 14 100 - 14 - 8873/4.0=4, 8872/4.0=3...(5) HA ASP 46 - H VAL 21 OK 11 90 - 12 - 556=4, 558/4.4=2...(5) Peak 6261 from nnoeabs.peaks (2.21, 8.68, 116.09 ppm; 4.48 A): 1 out of 9 assignments used, quality = 1.00: * HB2 ASN 20 + H VAL 21 OK 100 100 - 100 - 4.4=100 HG3 GLN 96 - H VAL 21 OK 13 99 - 13 - 552/3.6=5, 566/4.4=4, 6241/4.6=4 HB VAL 102 - H VAL 21 OK 11 91 - 12 - 552/3.6=4, 566/4.4=3...(4) HB2 PRO 35 - H VAL 21 lone 7 82 - 8 - 3.9/8877=5 HG3 GLN 89 - H VAL 21 lone 5 84 - 6 - 6241/4.6=2, 552/3.6=2, 566/4.4=1 HG3 GLN 27 - H VAL 21 lone 3 84 - 4 - HG2 GLN 89 - H VAL 21 lone 3 65 - 4 - 6241/4.6=1, 552/3.6=1 HG2 GLU 63 - H VAL 21 lone 1 63 - 2 - HG3 GLU 63 - H VAL 21 lone 1 61 - 2 - Peak 6262 from nnoeabs.peaks (2.45, 8.68, 116.09 ppm; 4.30 A): 1 out of 8 assignments used, quality = 0.95: * HB3 ASN 20 + H VAL 21 OK 95 100 - 95 - 4.4=94, 4.1/6245=21 HG2 GLN 19 - H VAL 21 OK 23 90 - 26 - 5.0/6245=17, 560/4.4=6 HE3 LYS 98 - H VAL 21 lone 7 100 - 7 - 553/3.6=2, 6242/4.6=2, 560/4.4=2 HE2 LYS 98 - H VAL 21 lone 7 100 - 7 - 553/3.6=2, 6242/4.6=2, 560/4.4=2 HG3 GLN 49 - H VAL 21 lone 5 100 - 5 - 6242/4.6=1, 560/4.4=1, 553/3.6=1 HB2 ASP 65 - H VAL 21 lone 4 99 - 4 - HB2 ASP 53 - H VAL 21 lone 2 73 - 2 - HE3 LYS 13 - H VAL 21 lone 1 65 - 2 - Peak 6265 from nnoeabs.peaks (4.45, 8.68, 116.09 ppm; 4.78 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 21 + H VAL 21 OK 100 100 - 100 - 3.0=100 HA SER 9 - H VAL 21 OK 28 88 - 32 - 571=8, 590/4.0=5...(12) HA2 GLY 32 - H VAL 21 OK 21 100 - 21 - 1.8/11066=5, 590/4.0=3...(7) HA ASP 82 - H VAL 21 OK 17 77 - 22 - 3.0/6269=3, 4.8/11066=3...(8) HA GLU 101 - H VAL 21 poor 10 85 - 11 - 584/4.0=2, 590/4.0=2...(5) HA SER 107 - H VAL 21 lone 4 68 - 6 - 3.0/11066=1, 571=1 Peak 6267 from nnoeabs.peaks (0.31, 8.68, 116.09 ppm; 3.73 A): 3 out of 4 assignments used, quality = 0.87: * QG1 VAL 21 + H VAL 21 OK 82 100 - 82 - 4.0=80, 8872/3.6=4...(4) QG2 VAL 76 + H VAL 21 OK 18 96 - 19 - 592/4.0=6, 580/4.0=6, 574/3.0=5 QD2 LEU 55 + H VAL 21 OK 11 90 - 12 - 574/3.0=3, 592/4.0=2...(5) QG2 ILE 61 - H VAL 21 lone 3 79 - 4 - Peak 6268 from nnoeabs.peaks (0.70, 8.68, 116.09 ppm; 5.21 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 21 + H VAL 21 OK 100 100 - 100 - 4.0=100 QD1 ILE 28 + H VAL 21 OK 51 97 - 53 - 581/4.0=13, 587/4.0=12...(9) QD1 ILE 90 - H VAL 21 OK 12 65 - 19 - 10933/4.0=5, 587/4.0=3...(7) QG2 VAL 29 - H VAL 21 lone 5 79 - 7 - 575/3.0=1 Peak 6269 from nnoeabs.peaks (8.46, 8.68, 116.09 ppm; 5.22 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 22 + H VAL 21 OK 100 100 - 100 - 4.6=100 H ASP 82 - H VAL 21 OK 20 100 - 20 - 3.6/11066=5, 594/4.0=4...(5) H ASN 78 - H VAL 21 OK 19 100 - 19 - 588/4.0=8, 594/4.0=6, 576/3.0=3 H LEU 55 - H VAL 21 OK 15 97 - 15 - 588/4.0=4, 4.5/6267=3...(4) H THR 74 - H VAL 21 OK 12 95 - 13 - 594/4.0=4, 588/4.0=3...(4) H HIS 7 - H VAL 21 lone 5 95 - 5 - 594/4.0=1, 576/3.0=1 Peak 6270 from nnoeabs.peaks (8.46, 8.46, 129.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 22 + H ALA 22 OK 100 100 - 100 Peak 6272 from nnoeabs.peaks (4.45, 8.46, 129.29 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 21 + H ALA 22 OK 100 100 - 100 - 3.5=100 HA SER 9 - H ALA 22 OK 17 88 - 19 - 576=4, 590/4.3=3...(7) HA ASP 82 - H ALA 22 OK 11 77 - 15 - 10390=3, 584/4.3=2...(6) HA2 GLY 32 - H ALA 22 OK 10 100 - 10 - 590/4.3=2, 584/4.3=2...(5) HA GLU 101 - H ALA 22 lone 8 85 - 9 - 590/4.3=1, 584/4.3=1...(4) HA SER 107 - H ALA 22 lone 2 68 - 3 - Peak 6275 from nnoeabs.peaks (0.70, 8.46, 129.29 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.96: * QG2 VAL 21 + H ALA 22 OK 93 100 - 93 - 4.3=90, 3.2/576=20...(6) QD1 ILE 28 + H ALA 22 OK 39 97 - 40 - 8173/3.5=8, 587/4.3=8...(11) QD1 ILE 90 - H ALA 22 OK 13 65 - 19 - 10933/4.4=3, 2.1/1638=2...(9) QG2 VAL 29 - H ALA 22 lone 3 79 - 4 - Peak 6276 from nnoeabs.peaks (5.61, 8.46, 129.29 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: * HA ALA 22 + H ALA 22 OK 100 100 - 100 - 3.0=100 HA TRP 42 + H ALA 22 OK 57 98 - 59 - ~9236=13, ~8888=13...(10) Peak 6277 from nnoeabs.peaks (0.13, 8.46, 129.29 ppm; 4.07 A): 2 out of 3 assignments used, quality = 1.00: * QB ALA 22 + H ALA 22 OK 100 100 - 100 - 2.9=100 QD1 LEU 15 + H ALA 22 OK 68 99 - 69 - 597/3.0=13, ~8125=12...(17) QD1 ILE 61 - H ALA 22 OK 11 84 - 13 - 597/3.0=2, 6282/4.6=1...(4) Peak 6278 from nnoeabs.peaks (8.80, 8.46, 129.29 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 23 + H ALA 22 OK 100 100 - 100 - 4.6=100 H ILE 90 - H ALA 22 OK 14 96 - 15 - 598/3.0=4, 602/2.9=4...(5) H GLU 63 - H ALA 22 OK 14 100 - 14 - 602/2.9=5, 598/3.0=5 H ASN 85 - H ALA 22 lone 4 63 - 6 - 4.7/11196=1 Peak 6279 from nnoeabs.peaks (8.80, 8.80, 113.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + H ILE 23 OK 100 100 - 100 Peak 6281 from nnoeabs.peaks (5.61, 8.80, 113.81 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.96: * HA ALA 22 + H ILE 23 OK 96 100 - 96 - 3.6=93, 2.1/602=27...(8) HA TRP 42 - H ILE 23 OK 17 98 - 18 - 600/3.7=5, 6276/4.6=3...(8) Peak 6282 from nnoeabs.peaks (0.13, 8.80, 113.81 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 22 + H ILE 23 OK 100 100 - 100 - 3.7=100 QD1 LEU 15 - H ILE 23 OK 42 99 - 43 - 597/3.6=10, 8926/3.0=7...(15) QD1 ILE 61 - H ILE 23 poor 9 84 - 11 - 597/3.6=1, 8926/3.0=1 Peak 6283 from nnoeabs.peaks (5.50, 8.80, 113.81 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 23 + H ILE 23 OK 100 100 - 100 - 3.0=100 Peak 6284 from nnoeabs.peaks (1.77, 8.80, 113.81 ppm; 4.36 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 23 + H ILE 23 OK 100 100 - 100 - 3.9=100 HG LEU 55 - H ILE 23 OK 26 75 - 34 - 605/3.0=5, 3.0/6288=4...(14) HB3 LEU 36 - H ILE 23 OK 21 81 - 26 - 605/3.0=5, 621/4.0=3...(11) HB3 PRO 35 - H ILE 23 OK 13 94 - 14 - 605/3.0=3, 637/4.9=2...(6) HB ILE 67 - H ILE 23 OK 12 59 - 20 - 605/3.0=3, 3.0/6287=3...(10) Peak 6285 from nnoeabs.peaks (0.80, 8.80, 113.81 ppm; 3.92 A): 1 out of 17 assignments used, quality = 0.98: * QG2 ILE 23 + H ILE 23 OK 98 100 - 98 - 4.0=93, 620/3.0=28...(10) QG2 ILE 90 - H ILE 23 OK 24 90 - 26 - 620/3.0=5, 2.1/3542=3...(10) QD2 LEU 36 - H ILE 23 OK 23 98 - 23 - 3.1/6284=3, 606/3.0=3...(10) HG LEU 15 - H ILE 23 OK 22 61 - 35 - 2.1/6282=10, 3.0/6287=6...(10) QD1 ILE 67 - H ILE 23 OK 22 100 - 22 - 2.1/6287=3, 606/3.0=2...(10) HG2 LYS 52 - H ILE 23 OK 21 99 - 21 - 2.9/6287=3, 606/3.0=3...(10) QG2 ILE 28 - H ILE 23 OK 19 91 - 20 - 620/3.0=5, 8911/3.6=3...(6) HB3 LEU 55 - H ILE 23 OK 17 70 - 24 - 3.0/6286=5, ~628=4...(10) HB2 LYS 84 - H ILE 23 OK 11 68 - 16 - 3.0/6287=2, 1.8/3237=2...(7) QD1 ILE 11 - H ILE 23 poor 8 63 - 13 - 643=2, 644/3.0=2...(4) QG2 VAL 102 - H ILE 23 poor 8 65 - 12 - ~8927=4, 6294/4.7=2...(4) QG2 VAL 69 - H ILE 23 lone 8 87 - 9 - 8461/4.7=2 QD1 LEU 17 - H ILE 23 lone 6 71 - 8 - 8126/3.7=2, 11190/4.6=1 QD2 LEU 17 - H ILE 23 lone 6 57 - 10 - 10210/3.7=4, 10307/3.6=1 QD1 LEU 109 - H ILE 23 lone 4 61 - 6 - QG2 VAL 6 - H ILE 23 lone 2 68 - 2 - QG1 VAL 6 - H ILE 23 lone 1 57 - 2 - Peak 6286 from nnoeabs.peaks (1.72, 8.80, 113.81 ppm; 4.08 A): 3 out of 8 assignments used, quality = 0.94: * HG12 ILE 23 + H ILE 23 OK 87 100 - 87 - 4.9=59, 1.8/635=21...(13) HG LEU 55 + H ILE 23 OK 36 88 - 41 - 628/3.0=8, 627=8...(13) HB VAL 25 + H ILE 23 OK 33 98 - 34 - ~8961=8, ~8155=7...(9) HB3 LEU 36 - H ILE 23 OK 18 84 - 21 - 615/3.9=3, 607/3.0=3...(9) HB3 ARG 66 - H ILE 23 OK 14 100 - 14 - 615/3.9=2, 607/3.0=2...(7) HB3 LYS 88 - H ILE 23 OK 14 75 - 18 - 615/3.9=2, 10320/4.0=2...(9) HB3 PRO 35 - H ILE 23 lone 5 65 - 8 - 615/3.9=2, 607/3.0=1 HB2 GLN 96 - H ILE 23 lone 5 100 - 5 - Peak 6287 from nnoeabs.peaks (1.23, 8.80, 113.81 ppm; 3.78 A): 4 out of 8 assignments used, quality = 0.92: * HG13 ILE 23 + H ILE 23 OK 79 100 - 79 - 4.9=47, 1.8/627=15...(11) HB3 LEU 15 + H ILE 23 OK 40 100 - 40 - 8128/3.7=11, 3.1/6282=8...(13) HB2 LEU 83 + H ILE 23 OK 23 99 - 23 - 3.1/11200=6, 3.1/11201=3...(8) HD2 LYS 52 + H ILE 23 OK 22 96 - 23 - 616/3.9=3, 8128/3.7=2...(11) HG12 ILE 67 - H ILE 23 OK 16 93 - 18 - 2.1/6285=2, 616/3.9=2...(9) HG2 LYS 84 - H ILE 23 OK 15 88 - 17 - 11183/5.0=2, 616/3.9=2...(10) HG2 LYS 88 - H ILE 23 OK 13 73 - 18 - 636/3.0=3, 635=2...(7) HD2 LYS 84 - H ILE 23 OK 11 81 - 13 - 11183/5.0=2, 3.8/3237=1...(4) Peak 6288 from nnoeabs.peaks (0.75, 8.80, 113.81 ppm; 4.13 A): 3 out of 11 assignments used, quality = 0.92: * QD1 ILE 23 + H ILE 23 OK 84 100 - 84 - 5.0=57, 2.1/635=20...(9) HB3 LEU 55 + H ILE 23 OK 31 96 - 32 - 3.0/6286=5, 617/3.9=4...(11) QD1 ILE 11 + H ILE 23 OK 27 98 - 28 - 643=6, 644/3.0=6...(8) QG2 ILE 90 - H ILE 23 OK 19 82 - 23 - 2.1/3542=4, 3.2/3535=3...(9) QD2 LEU 36 - H ILE 23 OK 14 65 - 21 - 3.1/6284=3, 617/3.9=2...(9) QG2 ILE 28 - H ILE 23 OK 13 81 - 16 - 3549=2, 620/3.0=2...(6) QD2 LEU 109 - H ILE 23 OK 11 100 - 11 - 617/3.9=2, 6297/4.7=2...(5) HG2 LYS 52 - H ILE 23 OK 11 59 - 18 - 2.9/6287=3, ~8925=2...(7) QG1 VAL 29 - H ILE 23 OK 10 100 - 10 - 814/4.7=2, 609/3.0=2, 617/3.9=1 QG2 VAL 69 - H ILE 23 lone 9 85 - 10 - 8461/4.7=2, 609/3.0=1 QG2 VAL 29 - H ILE 23 lone 6 79 - 8 - 609/3.0=1, ~609=1 Peak 6290 from nnoeabs.peaks (8.92, 8.92, 123.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 24 + H ALA 24 OK 100 100 - 100 Peak 6291 from nnoeabs.peaks (8.80, 8.92, 123.89 ppm; 4.05 A): 3 out of 4 assignments used, quality = 0.94: * H ILE 23 + H ALA 24 OK 92 100 - 92 - 4.7=66, 3.0/6292=39...(14) H GLU 63 + H ALA 24 OK 15 100 - 15 - 603/3.6=5, 611/4.4=4, 619/4.4=2 H ILE 90 + H ALA 24 OK 13 96 - 14 - 603/3.6=5, 611/4.4=3...(4) H ASN 85 - H ALA 24 lone 4 63 - 6 - 4.7/10810=1, 611/4.4=1 Peak 6292 from nnoeabs.peaks (5.50, 8.92, 123.89 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.84: * HA ILE 23 + H ALA 24 OK 84 100 - 84 - 3.6=64, 3.0/6293=13...(13) Peak 6293 from nnoeabs.peaks (1.77, 8.92, 123.89 ppm; 3.70 A): 3 out of 5 assignments used, quality = 0.91: * HB ILE 23 + H ALA 24 OK 88 100 - 88 - 4.4=58, 3.0/6292=34...(17) HB3 LEU 36 + H ALA 24 OK 15 81 - 18 - 605/3.6=4, 3.1/6294=2...(5) HG LEU 55 + H ALA 24 OK 14 75 - 18 - 605/3.6=4, 6284/4.7=2...(6) HB ILE 67 - H ALA 24 poor 9 59 - 15 - 2.1/9742=3, 3.0/9741=2...(7) HB3 PRO 35 - H ALA 24 lone 6 94 - 7 - 605/3.6=2, 6284/4.7=1, 621/4.4=1 Peak 6294 from nnoeabs.peaks (0.80, 8.92, 123.89 ppm; 3.34 A): 8 out of 17 assignments used, quality = 0.94: * QG2 ILE 23 + H ALA 24 OK 82 100 - 82 - 4.4=45, 3.2/6292=27...(14) QG2 ILE 28 + H ALA 24 OK 20 91 - 23 - 626=4, 620/3.6=3...(8) QG2 VAL 102 + H ALA 24 OK 17 65 - 26 - 2.1/6299=7, 3.2/6298=3...(9) QD2 LEU 36 + H ALA 24 OK 17 98 - 17 - 9146/4.6=4, 3.1/6293=2...(6) QD1 ILE 67 + H ALA 24 OK 15 100 - 14 - 3.1/9742=2, 606/3.6=2...(5) HG2 LYS 52 + H ALA 24 OK 11 99 - 11 - 606/3.6=2, 614/4.4=2 QG2 ILE 90 + H ALA 24 OK 11 90 - 12 - 620/3.6=3, 626=2...(4) QG2 VAL 69 + H ALA 24 OK 11 87 - 12 - 8461=2, 4.2/6952=1...(4) HG LEU 15 - H ALA 24 poor 9 61 - 14 - 2.1/404=2, 2.1/396=2...(4) HB3 LEU 55 - H ALA 24 poor 8 70 - 12 - 3.0/6293=2, 606/3.6=1...(4) QD1 ILE 11 - H ALA 24 poor 8 63 - 13 - 644/3.6=1, 650=1 QD1 LEU 109 - H ALA 24 poor 7 61 - 12 - 2.1/10810=2, 3036/3.0=2...(5) HB2 LYS 84 - H ALA 24 lone 4 68 - 6 - 1.8/10810=1 QD1 LEU 17 - H ALA 24 lone 4 71 - 6 - QD2 LEU 17 - H ALA 24 lone 3 57 - 6 - QG2 VAL 6 - H ALA 24 lone 1 68 - 2 - QG1 VAL 6 - H ALA 24 lone 1 57 - 1 - Peak 6295 from nnoeabs.peaks (1.72, 8.92, 123.89 ppm; 4.66 A): 3 out of 8 assignments used, quality = 0.96: * HG12 ILE 23 + H ALA 24 OK 83 100 - 83 - 4.0/6292=37, 3.0/618=22...(13) HB VAL 25 + H ALA 24 OK 64 98 - 66 - 6306/4.6=15...(15) HG LEU 55 + H ALA 24 OK 34 88 - 38 - 628/3.6=9, 615/4.4=5...(12) HB3 LEU 36 - H ALA 24 OK 26 84 - 31 - 615/4.4=4, 607/3.6=4...(11) HB3 ARG 66 - H ALA 24 OK 24 100 - 24 - 10314/3.0=2, 607/3.6=2...(10) HB3 LYS 88 - H ALA 24 OK 16 75 - 21 - 615/4.4=3, 10320/4.4=2...(9) HB2 GLN 96 - H ALA 24 lone 7 100 - 7 - HB3 PRO 35 - H ALA 24 lone 4 65 - 7 - 615/4.4=2, 607/3.6=1 Peak 6297 from nnoeabs.peaks (0.75, 8.92, 123.89 ppm; 4.44 A): 4 out of 11 assignments used, quality = 0.93: * QD1 ILE 23 + H ALA 24 OK 81 100 - 81 - 4.2/6292=34, 3.2/6293=24...(12) QD1 ILE 11 + H ALA 24 OK 34 98 - 35 - 644/3.6=6, 650=5...(12) QD2 LEU 109 + H ALA 24 OK 28 100 - 28 - 2.1/10810=4, 3028/3.0=4...(14) HB3 LEU 55 + H ALA 24 OK 26 96 - 27 - 617/4.4=4, 609/3.6=4...(9) QG2 ILE 28 - H ALA 24 OK 24 81 - 30 - 3.2/6298=3, 2.1/8941=3...(16) QG1 VAL 29 - H ALA 24 OK 20 100 - 20 - 814=4, 3.2/6298=3...(9) QG2 VAL 69 - H ALA 24 OK 19 85 - 22 - 8461=4, 4.2/6952=2...(6) QD2 LEU 36 - H ALA 24 OK 17 65 - 26 - 9146/4.6=5, 3.1/6293=4...(10) QG2 VAL 29 - H ALA 24 OK 13 79 - 17 - 2.1/814=4, 3.2/6298=3...(7) QG2 ILE 90 - H ALA 24 OK 12 82 - 14 - 4.0/6291=3, 609/3.6=2...(4) HG2 LYS 52 - H ALA 24 poor 9 59 - 15 - 617/4.4=2, 609/3.6=2...(5) Peak 6298 from nnoeabs.peaks (4.25, 8.92, 123.89 ppm; 4.03 A): 1 out of 10 assignments used, quality = 1.00: * HA ALA 24 + H ALA 24 OK 100 100 - 100 - 3.0=100 HA VAL 102 - H ALA 24 OK 39 99 - 40 - 3.2/6299=7, 656/2.9=6...(17) HA ILE 28 - H ALA 24 OK 23 100 - 23 - 656/2.9=4, 3.2/6294=3...(9) HA LEU 109 - H ALA 24 OK 19 100 - 19 - 3.7/10810=3, 4.0/6297=2...(9) HA VAL 29 - H ALA 24 OK 17 94 - 18 - 796=3, 3.2/814=2...(6) HA SER 38 - H ALA 24 lone 8 98 - 8 - ~6463=2, 656/2.9=1, ~1086=1 HB THR 74 - H ALA 24 lone 7 84 - 8 - HA ALA 47 - H ALA 24 lone 7 85 - 8 - 6303/4.6=1, 10772/3.6=1 HA ASN 87 - H ALA 24 lone 3 82 - 3 - HA3 GLY 106 - H ALA 24 lone 2 93 - 2 - Peak 6299 from nnoeabs.peaks (0.20, 8.92, 123.89 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 24 + H ALA 24 OK 100 100 - 100 - 2.9=100 QG1 VAL 102 - H ALA 24 OK 31 79 - 39 - 653/3.0=7, 3.2/6298=4...(16) Peak 6301 from nnoeabs.peaks (7.45, 7.45, 115.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 25 + H VAL 25 OK 100 100 - 100 Peak 6302 from nnoeabs.peaks (8.92, 7.45, 115.93 ppm; 5.59 A): 2 out of 5 assignments used, quality = 1.00: * H ALA 24 + H VAL 25 OK 100 100 - 100 - 4.6=100 H LEU 15 + H VAL 25 OK 48 82 - 58 - 3.6/8959=20, 8828/3.0=16...(9) H GLY 30 - H VAL 25 OK 14 95 - 15 - 651/3.6=6, 655/3.5=4, 3.5/6303=2 H TRP 80 - H VAL 25 OK 11 61 - 17 - 10318/3.0=4, 10275=2...(7) H ASN 71 - H VAL 25 lone 8 92 - 9 - 651/3.6=3, 655/3.5=2 Peak 6303 from nnoeabs.peaks (4.25, 7.45, 115.93 ppm; 3.30 A): 3 out of 10 assignments used, quality = 0.91: * HA ALA 24 + H VAL 25 OK 88 100 - 88 - 3.6=79, 2.1/6304=26...(10) HA ILE 28 + H VAL 25 OK 14 100 - 14 - 9023/4.6=4, 656/3.5=2...(6) HA VAL 102 + H VAL 25 OK 14 99 - 15 - 656/3.5=3, 3.2/6304=3...(5) HA ALA 47 - H VAL 25 lone 7 85 - 9 - 2.9/8971=3, ~8312=2 HA LEU 109 - H VAL 25 lone 5 100 - 5 - 6298/4.6=1, 656/3.5=1 HA VAL 29 - H VAL 25 lone 5 94 - 5 - 656/3.5=1, 6298/4.6=1 HB THR 74 - H VAL 25 lone 4 84 - 5 - 2.1/9915=2 HA SER 38 - H VAL 25 lone 4 98 - 4 - 9183/8266=1, 9182/9172=1 HA ASN 87 - H VAL 25 lone 1 82 - 1 - HA3 GLY 106 - H VAL 25 lone 1 93 - 1 - Peak 6304 from nnoeabs.peaks (0.20, 7.45, 115.93 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.96: * QB ALA 24 + H VAL 25 OK 96 100 - 96 - 3.5=92, 2.1/654=28...(9) QG1 VAL 102 - H VAL 25 OK 14 79 - 18 - 653/3.6=5, 6299/4.6=4...(6) Peak 6305 from nnoeabs.peaks (5.11, 7.45, 115.93 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 25 + H VAL 25 OK 100 100 - 100 - 3.0=100 HA PHE 99 - H VAL 25 OK 29 100 - 29 - 678/4.0=5, 666/3.8=5...(10) HA ASN 20 - H VAL 25 OK 13 100 - 13 - 666/3.8=2, 678/4.0=2...(7) HA ASP 46 - H VAL 25 OK 11 90 - 12 - 3.6/8971=4, 666/3.8=1...(4) Peak 6306 from nnoeabs.peaks (1.71, 7.45, 115.93 ppm; 3.50 A): 5 out of 8 assignments used, quality = 0.93: * HB VAL 25 + H VAL 25 OK 87 100 - 87 - 3.8=77, 2.1/671=15...(9) HB3 LEU 36 + H VAL 25 OK 20 59 - 34 - 4.6/8267=9, 3.1/8239=8...(11) HG12 ILE 23 + H VAL 25 OK 16 98 - 16 - 10314/3.6=5, 6295/4.6=4...(6) HB3 LYS 88 + H VAL 25 OK 13 94 - 14 - 665=3, 666/3.0=3...(5) HB3 ARG 66 + H VAL 25 OK 13 100 - 13 - 3.9/8971=2, 661/3.0=1...(6) HG LEU 55 - H VAL 25 poor 7 65 - 11 - 11012/4.0=2, 6295/4.6=2...(6) HB2 GLN 96 - H VAL 25 lone 5 96 - 5 - HB3 LYS 31 - H VAL 25 lone 2 68 - 2 - Peak 6307 from nnoeabs.peaks (0.85, 7.45, 115.93 ppm; 3.33 A): 6 out of 14 assignments used, quality = 0.93: * QG2 VAL 25 + H VAL 25 OK 80 100 - 80 - 4.0=57, 2.1/6306=16...(10) QD1 LEU 12 + H VAL 25 OK 25 100 - 25 - 671=6, 672/3.0=4...(8) QG2 VAL 102 + H VAL 25 OK 17 99 - 17 - 2.1/6304=4, 2892/3.5=3...(6) QD1 LEU 51 + H VAL 25 OK 17 99 - 17 - 671=4, 662/3.0=2...(7) QG2 ILE 11 + H VAL 25 OK 16 100 - 16 - 161/4.6=4, 662/3.0=2...(7) HG LEU 15 + H VAL 25 OK 15 100 - 15 - 662/3.0=3, 5.0/6302=2...(8) QD1 LEU 109 - H VAL 25 lone 8 100 - 8 - 3036/3.6=2, 8149/3.5=1 QD2 LEU 17 - H VAL 25 lone 6 100 - 6 - HD2 LYS 98 - H VAL 25 lone 6 92 - 7 - 662/3.0=1 QD1 LEU 17 - H VAL 25 lone 6 99 - 6 - HB2 LYS 84 - H VAL 25 lone 4 99 - 4 - QG1 VAL 103 - H VAL 25 lone 2 87 - 3 - QG1 VAL 6 - H VAL 25 lone 2 100 - 2 - QG2 VAL 6 - H VAL 25 lone 2 99 - 2 - Peak 6308 from nnoeabs.peaks (0.97, 7.45, 115.93 ppm; 3.55 A): 2 out of 8 assignments used, quality = 0.94: * QG1 VAL 25 + H VAL 25 OK 88 100 - 88 - 4.0=69, 678/3.0=19...(11) QG2 THR 37 + H VAL 25 OK 53 90 - 59 - 8266=22, 3.0/8959=11...(11) QG1 VAL 14 - H VAL 25 OK 25 82 - 30 - 3.2/8959=10, 10312/3.5=3...(11) HB2 LEU 15 - H VAL 25 OK 17 94 - 18 - 663/3.0=4, 4.0/6302=3...(8) HG13 ILE 28 - H VAL 25 OK 16 91 - 17 - 9025/4.6=4, 3.9/6303=2...(8) QG2 THR 74 - H VAL 25 lone 8 98 - 8 - 9915=2, 2.1/6303=1 QG1 VAL 76 - H VAL 25 lone 6 70 - 9 - 9915=3, 8500/8884=1, 663/3.0=1 HG3 LYS 52 - H VAL 25 lone 4 68 - 7 - 663/3.0=1 Peak 6309 from nnoeabs.peaks (9.00, 7.45, 115.93 ppm; 5.56 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 26 + H VAL 25 OK 100 100 - 100 - 4.6=100 H ILE 11 - H VAL 25 OK 24 73 - 33 - 682/4.0=12, 664/3.0=6...(7) H SER 34 - H VAL 25 OK 21 98 - 22 - 682/4.0=4, 670/3.8=4...(6) Peak 6310 from nnoeabs.peaks (9.00, 9.00, 126.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 26 + H ASP 26 OK 100 100 - 100 Peak 6312 from nnoeabs.peaks (5.11, 9.00, 126.86 ppm; 2.96 A): 2 out of 4 assignments used, quality = 0.72: * HA VAL 25 + H ASP 26 OK 68 100 - 68 - 3.6=57, 3.2/682=11...(9) HA PHE 99 + H ASP 26 OK 10 100 - 10 - 678/4.1=3, 10160/4.1=2...(4) HA ASN 20 - H ASP 26 lone 5 100 - 5 - 678/4.1=1, 666/4.4=1 HA ASP 46 - H ASP 26 lone 4 90 - 4 - Peak 6313 from nnoeabs.peaks (1.71, 9.00, 126.86 ppm; 4.54 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 25 + H ASP 26 OK 100 100 - 100 - 4.4=100 HB3 LEU 36 - H ASP 26 OK 45 59 - 75 - 3.1/9143=21, 3.1/9145=14...(15) HG12 ILE 23 - H ASP 26 OK 20 98 - 21 - 679/4.1=3, 6306/4.6=3...(8) HB3 LYS 88 - H ASP 26 OK 17 94 - 18 - 670=5, 666/3.6=4...(5) HB3 ARG 66 - H ASP 26 OK 16 100 - 16 - 661/3.6=3, 679/4.1=2...(6) HG LEU 55 - H ASP 26 OK 12 65 - 18 - 11012/4.1=4, 661/3.6=2...(7) HB2 GLN 96 - H ASP 26 lone 8 96 - 8 - 661/3.6=1 HB3 LYS 31 - H ASP 26 lone 7 68 - 10 - ~11277=1, 3.0/8983=1...(4) Peak 6314 from nnoeabs.peaks (0.85, 9.00, 126.86 ppm; 3.34 A): 3 out of 14 assignments used, quality = 0.95: * QG2 VAL 25 + H ASP 26 OK 78 100 - 78 - 4.1=53, 3.2/6312=21...(11) QG2 ILE 11 + H ASP 26 OK 64 100 - 64 - 8060/3.0=12, 161=9...(23) QD1 LEU 12 + H ASP 26 OK 35 100 - 35 - 676=8, 3.8/10319=5...(12) QD2 LEU 17 - H ASP 26 OK 16 100 - 16 - 8845/4.7=2, 8993/3.0=1...(4) QG2 VAL 102 - H ASP 26 OK 15 99 - 15 - 3.2/9023=2, ~9006=2...(6) HG LEU 15 - H ASP 26 OK 13 100 - 13 - 5.0/8976=2, 3.0/6315=2...(6) QD1 LEU 17 - H ASP 26 OK 13 99 - 13 - 8993/3.0=1, 3.1/6318=1, ~11278=1 QD1 LEU 51 - H ASP 26 OK 13 99 - 13 - 676=2, 662/3.6=2...(4) QD1 LEU 109 - H ASP 26 lone 8 100 - 8 - HD2 LYS 98 - H ASP 26 lone 6 92 - 6 - 662/3.6=1 HB2 LYS 84 - H ASP 26 lone 4 99 - 4 - QG1 VAL 103 - H ASP 26 lone 4 87 - 5 - QG1 VAL 6 - H ASP 26 lone 3 100 - 3 - QG2 VAL 6 - H ASP 26 lone 3 99 - 3 - Peak 6315 from nnoeabs.peaks (0.97, 9.00, 126.86 ppm; 3.09 A): 5 out of 8 assignments used, quality = 0.89: * QG1 VAL 25 + H ASP 26 OK 70 100 - 70 - 4.1=42, 3.2/6312=18...(11) HG13 ILE 28 + H ASP 26 OK 35 91 - 39 - 2.1/8182=5, 1.8/9021=4...(13) QG2 THR 37 + H ASP 26 OK 21 90 - 23 - 8266/4.6=6, 8263/4.4=3...(8) QG1 VAL 14 + H ASP 26 OK 15 82 - 18 - 682=4, 4.2/8976=3...(5) HB2 LEU 15 + H ASP 26 OK 14 94 - 14 - 4.0/8976=3, 663/3.6=2...(6) HG3 LYS 52 - H ASP 26 lone 5 68 - 8 - QG2 THR 74 - H ASP 26 lone 4 98 - 4 - QG1 VAL 76 - H ASP 26 lone 4 70 - 5 - Peak 6316 from nnoeabs.peaks (5.31, 9.00, 126.86 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 26 + H ASP 26 OK 100 100 - 100 - 3.0=100 HA PHE 10 + H ASP 26 OK 51 99 - 52 - 128=7, 6322/4.7=7...(22) Peak 6317 from nnoeabs.peaks (2.32, 9.00, 126.86 ppm; 3.50 A): 2 out of 10 assignments used, quality = 0.94: * HB2 ASP 26 + H ASP 26 OK 75 100 - 75 - 4.0=65, 1.8/688=8...(8) HB3 ASP 26 + H ASP 26 OK 75 100 - 75 - 4.0=65, 1.8/688=8...(8) HG2 GLU 54 - H ASP 26 lone 8 84 - 9 - 8345/4.1=2, 8346/4.1=1 HG2 GLN 72 - H ASP 26 lone 5 82 - 6 - 8951/4.1=1 HB2 GLU 101 - H ASP 26 lone 4 70 - 6 - 4.0/8976=2 HG3 GLU 101 - H ASP 26 lone 3 61 - 5 - 4.9/8976=2 HG2 GLN 49 - H ASP 26 lone 3 88 - 4 - HG2 GLU 101 - H ASP 26 lone 3 59 - 5 - 4.9/8976=2 HB2 GLN 81 - H ASP 26 lone 1 65 - 2 - HG2 GLN 86 - H ASP 26 lone 1 65 - 2 - Peak 6318 from nnoeabs.peaks (2.33, 9.00, 126.86 ppm; 3.54 A): 2 out of 8 assignments used, quality = 0.95: * HB3 ASP 26 + H ASP 26 OK 77 100 - 77 - 4.0=68, 1.8/688=8...(8) HB2 ASP 26 + H ASP 26 OK 77 100 - 77 - 4.0=68, 1.8/688=8...(8) HB3 LEU 17 - H ASP 26 poor 10 63 - 16 - ~11278=2, 686/3.0=2...(7) HG2 GLU 54 - H ASP 26 poor 9 91 - 10 - 8345/4.1=3, 8346/4.1=2 HB2 GLU 101 - H ASP 26 lone 5 79 - 6 - 4.0/8976=2 HG2 GLN 72 - H ASP 26 lone 4 73 - 5 - 8951/4.1=1 HG2 GLN 49 - H ASP 26 lone 3 81 - 4 - HB2 GLN 81 - H ASP 26 lone 2 75 - 2 - Peak 6319 from nnoeabs.peaks (9.18, 9.00, 126.86 ppm; 4.35 A): 2 out of 4 assignments used, quality = 0.99: * H GLN 27 + H ASP 26 OK 96 100 - 96 - 4.7=82, 6322/3.0=28...(26) H LEU 12 + H ASP 26 OK 63 95 - 67 - 3.0/10319=11, 687/3.0=11...(19) H TRP 16 - H ASP 26 OK 36 100 - 36 - 8974/4.1=6, 4.6/8976=5...(10) HE1 TRP 80 - H ASP 26 lone 5 85 - 6 - Peak 6320 from nnoeabs.peaks (9.18, 9.18, 119.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 27 + H GLN 27 OK 100 100 - 100 Peak 6321 from nnoeabs.peaks (9.00, 9.18, 119.24 ppm; 3.34 A): 3 out of 3 assignments used, quality = 0.95: * H ASP 26 + H GLN 27 OK 75 100 - 75 - 4.7=37, 3.0/6322=19...(18) H SER 34 + H GLN 27 OK 66 98 - 68 - 8228=22, 4.4/9113=9...(16) H ILE 11 + H GLN 27 OK 41 73 - 56 - 3.6/6322=9, 6093=8...(17) Peak 6322 from nnoeabs.peaks (5.31, 9.18, 119.24 ppm; 2.93 A): 2 out of 2 assignments used, quality = 0.87: * HA ASP 26 + H GLN 27 OK 78 100 - 78 - 3.6=55, 3.0/6323=9...(19) HA PHE 10 + H GLN 27 OK 42 99 - 42 - 8045/2.9=9, 8176/4.5=6...(14) Peak 6323 from nnoeabs.peaks (2.32, 9.18, 119.24 ppm; 3.27 A): 2 out of 10 assignments used, quality = 0.90: * HB2 ASP 26 + H GLN 27 OK 68 100 - 68 - 4.4=40, 3.0/6322=18...(11) HB3 ASP 26 + H GLN 27 OK 68 100 - 68 - 4.4=40, 3.0/6322=18...(11) HG2 GLU 54 - H GLN 27 lone 6 84 - 7 - HG2 GLN 72 - H GLN 27 lone 4 82 - 4 - HG2 GLN 49 - H GLN 27 lone 3 88 - 3 - HB2 GLU 101 - H GLN 27 lone 3 70 - 4 - HG3 GLU 101 - H GLN 27 lone 2 61 - 3 - HG2 GLU 101 - H GLN 27 lone 2 59 - 3 - HB2 GLN 81 - H GLN 27 lone 2 65 - 2 - HG2 GLN 86 - H GLN 27 lone 1 65 - 1 - Peak 6324 from nnoeabs.peaks (2.33, 9.18, 119.24 ppm; 3.28 A): 3 out of 8 assignments used, quality = 0.92: * HB3 ASP 26 + H GLN 27 OK 69 100 - 69 - 4.4=41, 3.0/6322=18...(12) HB2 ASP 26 + H GLN 27 OK 69 100 - 69 - 4.4=41, 3.0/6322=18...(11) HB3 LEU 17 + H GLN 27 OK 13 63 - 21 - 3.0/6325=3, 1.8/209=3...(8) HG2 GLU 54 - H GLN 27 lone 7 91 - 7 - HB2 GLU 101 - H GLN 27 lone 3 79 - 4 - HG2 GLN 72 - H GLN 27 lone 3 73 - 4 - HG2 GLN 49 - H GLN 27 lone 3 81 - 3 - HB2 GLN 81 - H GLN 27 lone 2 75 - 3 - Peak 6325 from nnoeabs.peaks (5.03, 9.18, 119.24 ppm; 3.36 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 27 + H GLN 27 OK 100 100 - 100 - 2.9=100 HA PRO 35 + H GLN 27 OK 48 93 - 52 - 10941/3.6=11...(16) HA LEU 17 - H GLN 27 OK 21 84 - 25 - 8549/3.6=3, 4.0/8845=2...(9) HA PHE 40 - H GLN 27 OK 14 100 - 14 - 6351/4.5=2, 8549/3.6=2 Peak 6326 from nnoeabs.peaks (1.97, 9.18, 119.24 ppm; 3.18 A): 4 out of 18 assignments used, quality = 0.94: * HB2 GLN 27 + H GLN 27 OK 72 100 - 72 - 4.0=50, 3.0/725=10...(12) HB3 GLN 27 + H GLN 27 OK 72 100 - 72 - 4.0=50, 3.0/725=10...(12) HB VAL 69 + H GLN 27 OK 10 100 - 11 - 2.1/9000=1, 707=1 HB3 GLU 63 + H GLN 27 OK 10 73 - 14 - 1.8/6328=2, 3.0/6329=2...(4) HB3 LEU 70 - H GLN 27 poor 9 84 - 10 - 2.9/8980=4 HB ILE 90 - H GLN 27 lone 7 98 - 8 - 6353/4.5=1 HG2 PRO 100 - H GLN 27 lone 7 98 - 7 - HG3 PRO 100 - H GLN 27 lone 7 98 - 7 - HB3 PRO 100 - H GLN 27 lone 6 92 - 7 - HB2 LYS 31 - H GLN 27 lone 6 100 - 6 - HG13 ILE 90 - H GLN 27 lone 6 91 - 6 - HB2 GLU 54 - H GLN 27 lone 4 94 - 4 - HB2 GLN 72 - H GLN 27 lone 3 95 - 4 - HB2 GLU 94 - H GLN 27 lone 3 100 - 3 - HB3 GLU 101 - H GLN 27 lone 2 81 - 3 - HB3 GLN 19 - H GLN 27 lone 2 100 - 2 - HB VAL 6 - H GLN 27 lone 2 93 - 2 - HB3 GLN 89 - H GLN 27 lone 1 91 - 1 - Peak 6327 from nnoeabs.peaks (1.98, 9.18, 119.24 ppm; 3.18 A): 3 out of 18 assignments used, quality = 0.93: * HB3 GLN 27 + H GLN 27 OK 72 100 - 72 - 4.0=50, 3.0/725=10...(12) HB2 GLN 27 + H GLN 27 OK 72 100 - 72 - 4.0=50, 3.0/725=10...(12) HB VAL 69 + H GLN 27 OK 10 100 - 10 - 2.1/9000=1, 707=1 HB3 GLU 63 - H GLN 27 poor 9 68 - 14 - 1.8/6328=2, 3.0/6329=2...(4) HB3 LEU 70 - H GLN 27 poor 8 79 - 10 - 2.9/8980=4 HB ILE 90 - H GLN 27 lone 8 99 - 8 - 11277/3.6=1, 6353/4.5=1 HG2 PRO 100 - H GLN 27 lone 7 96 - 7 - HG3 PRO 100 - H GLN 27 lone 7 96 - 7 - HB3 PRO 100 - H GLN 27 lone 6 95 - 7 - HB2 LYS 31 - H GLN 27 lone 6 100 - 6 - HG13 ILE 90 - H GLN 27 lone 5 87 - 6 - HB2 GLN 72 - H GLN 27 lone 4 97 - 4 - HB2 GLU 54 - H GLN 27 lone 4 91 - 4 - HB2 GLU 94 - H GLN 27 lone 3 100 - 3 - HB3 GLU 101 - H GLN 27 lone 2 75 - 3 - HB3 GLN 19 - H GLN 27 lone 2 100 - 2 - HB VAL 6 - H GLN 27 lone 2 96 - 2 - HB3 GLN 89 - H GLN 27 lone 1 87 - 1 - Peak 6328 from nnoeabs.peaks (2.07, 9.18, 119.24 ppm; 3.76 A): 2 out of 8 assignments used, quality = 0.93: * HG2 GLN 27 + H GLN 27 OK 82 100 - 82 - 4.9=45, 726/2.9=17...(19) HG2 PRO 35 + H GLN 27 OK 64 99 - 65 - 2.3/11001=14...(22) HB2 GLU 63 - H GLN 27 OK 19 85 - 23 - 6354/4.5=3, 3.0/6329=3...(9) QE MET 92 - H GLN 27 OK 12 65 - 18 - 11029/4.9=3, 11016=3...(6) HG3 GLN 50 - H GLN 27 OK 11 79 - 13 - 3.0/8999=2, 6354/4.5=2 HG3 GLU 110 - H GLN 27 lone 9 91 - 10 - 1.8/6329=2, 702/2.9=1 HB2 GLN 49 - H GLN 27 lone 6 98 - 6 - HB2 TYR 39 - H GLN 27 lone 1 61 - 2 - Peak 6329 from nnoeabs.peaks (2.18, 9.18, 119.24 ppm; 3.68 A): 3 out of 10 assignments used, quality = 0.95: * HG3 GLN 27 + H GLN 27 OK 79 100 - 79 - 4.9=42, 1.8/725=18...(15) HB2 PRO 35 + H GLN 27 OK 68 100 - 68 - 1.8/11001=14, 11002=10...(23) HB VAL 102 + H GLN 27 OK 28 100 - 28 - 734=5, 735/2.9=3...(13) HG2 GLU 63 - H GLN 27 OK 21 99 - 22 - 3.0/6328=3, 6355/4.5=3...(7) HG3 GLU 63 - H GLN 27 OK 21 98 - 22 - 3.0/6328=3, 6355/4.5=3...(7) HG2 GLU 110 - H GLN 27 poor 10 93 - 10 - 1.8/6328=2 HG3 GLN 96 - H GLN 27 lone 9 96 - 9 - 10964/6.9=1 HB3 GLU 94 - H GLN 27 lone 3 70 - 4 - HB2 ASN 20 - H GLN 27 lone 3 84 - 3 - HG2 GLU 94 - H GLN 27 lone 2 61 - 4 - Peak 6332 from nnoeabs.peaks (8.52, 9.18, 119.24 ppm; 4.48 A): 1 out of 6 assignments used, quality = 0.99: * H ILE 28 + H GLN 27 OK 99 100 - 99 - 4.5=96, 6351/2.9=29...(23) H SER 9 - H GLN 27 OK 28 98 - 29 - 706/2.9=6, 733/4.9=5...(11) H VAL 14 - H GLN 27 OK 25 85 - 29 - 4.6/6110=5, 5.0/8998=3...(10) H ILE 67 - H GLN 27 OK 21 91 - 23 - 706/2.9=3, 733/4.9=2...(7) H GLU 56 - H GLN 27 OK 14 84 - 16 - 3.6/8981=2, 706/2.9=1...(5) H ASP 46 - H GLN 27 OK 12 100 - 12 - 733/4.9=2, 706/2.9=2...(4) Peak 6333 from nnoeabs.peaks (7.17, 7.17, 109.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 27 + HE21 GLN 27 OK 100 100 - 100 Peak 6336 from nnoeabs.peaks (1.97, 7.17, 109.31 ppm; 3.73 A): 2 out of 18 assignments used, quality = 0.97: * HB2 GLN 27 + HE21 GLN 27 OK 84 100 - 84 - 4.5=56, 3.0/6338=19...(13) HB3 GLN 27 + HE21 GLN 27 OK 84 100 - 84 - 4.5=56, 3.0/6338=19...(13) HG3 PRO 100 - HE21 GLN 27 OK 21 98 - 22 - 2.3/10177=10, 6344/1.7=2...(8) HG2 PRO 100 - HE21 GLN 27 OK 21 98 - 22 - 2.3/10177=10, 6344/1.7=2...(8) HB3 PRO 100 - HE21 GLN 27 OK 19 92 - 21 - 3.0/10177=9, 6345/1.7=2...(7) HB3 GLU 63 - HE21 GLN 27 OK 17 73 - 23 - 1.8/6338=4, 3.0/6339=3...(9) HB VAL 69 - HE21 GLN 27 lone 7 100 - 7 - HB2 LYS 31 - HE21 GLN 27 lone 6 100 - 6 - HB3 LEU 70 - HE21 GLN 27 lone 6 84 - 7 - ~9842=2 HB ILE 90 - HE21 GLN 27 lone 4 98 - 5 - HG13 ILE 90 - HE21 GLN 27 lone 4 91 - 4 - HB2 GLU 94 - HE21 GLN 27 lone 3 100 - 3 - HB2 GLN 72 - HE21 GLN 27 lone 3 95 - 3 - HB3 GLN 89 - HE21 GLN 27 lone 2 91 - 2 - HB VAL 6 - HE21 GLN 27 lone 2 93 - 2 - HB2 GLU 54 - HE21 GLN 27 lone 2 94 - 2 - HB3 GLN 19 - HE21 GLN 27 lone 2 100 - 2 - HB3 GLU 101 - HE21 GLN 27 lone 1 81 - 2 - Peak 6337 from nnoeabs.peaks (1.98, 7.17, 109.31 ppm; 3.73 A): 2 out of 18 assignments used, quality = 0.97: * HB3 GLN 27 + HE21 GLN 27 OK 84 100 - 84 - 4.5=56, 3.0/6338=19...(13) HB2 GLN 27 + HE21 GLN 27 OK 84 100 - 84 - 4.5=56, 3.0/6338=19...(13) HG3 PRO 100 - HE21 GLN 27 OK 21 96 - 22 - 2.3/10177=10, 6344/1.7=2...(8) HG2 PRO 100 - HE21 GLN 27 OK 21 96 - 22 - 2.3/10177=10, 6344/1.7=2...(8) HB3 PRO 100 - HE21 GLN 27 OK 20 95 - 21 - 3.0/10177=9, 6345/1.7=2...(7) HB3 GLU 63 - HE21 GLN 27 OK 15 68 - 23 - 1.8/6338=4, 3.0/6339=3...(9) HB VAL 69 - HE21 GLN 27 lone 7 100 - 7 - HB2 LYS 31 - HE21 GLN 27 lone 6 100 - 6 - HB3 LEU 70 - HE21 GLN 27 lone 6 79 - 7 - ~9842=2 HB ILE 90 - HE21 GLN 27 lone 4 99 - 5 - HG13 ILE 90 - HE21 GLN 27 lone 4 87 - 4 - HB2 GLU 94 - HE21 GLN 27 lone 3 100 - 3 - HB2 GLN 72 - HE21 GLN 27 lone 3 97 - 3 - HB VAL 6 - HE21 GLN 27 lone 2 96 - 2 - HB3 GLN 89 - HE21 GLN 27 lone 2 87 - 2 - HB2 GLU 54 - HE21 GLN 27 lone 2 91 - 2 - HB3 GLN 19 - HE21 GLN 27 lone 2 100 - 2 - HB3 GLU 101 - HE21 GLN 27 lone 1 75 - 2 - Peak 6338 from nnoeabs.peaks (2.07, 7.17, 109.31 ppm; 3.27 A): 3 out of 8 assignments used, quality = 0.95: * HG2 GLN 27 + HE21 GLN 27 OK 91 100 - 91 - 3.5=79, 6346/1.7=19...(13) HG2 PRO 35 + HE21 GLN 27 OK 27 99 - 28 - 6346/1.7=6, 738/3.5=5...(11) HB2 GLU 63 + HE21 GLN 27 OK 16 85 - 19 - 6346/1.7=3, 3.0/6339=2...(7) QE MET 92 - HE21 GLN 27 poor 8 65 - 12 - 11020=4, 11029/3.5=4, 6346/1.7=2 HG3 GLU 110 - HE21 GLN 27 lone 7 91 - 7 - 6346/1.7=2, 1.8/6339=1 HB2 GLN 49 - HE21 GLN 27 lone 4 98 - 4 - HG3 GLN 50 - HE21 GLN 27 lone 3 79 - 4 - HB2 TYR 39 - HE21 GLN 27 lone 1 61 - 1 - Peak 6339 from nnoeabs.peaks (2.18, 7.17, 109.31 ppm; 3.23 A): 2 out of 10 assignments used, quality = 0.93: * HG3 GLN 27 + HE21 GLN 27 OK 90 100 - 90 - 3.5=76, 1.8/6338=20...(13) HB2 PRO 35 + HE21 GLN 27 OK 28 100 - 28 - 2.3/6338=5, 730/3.5=5...(11) HB VAL 102 - HE21 GLN 27 OK 22 100 - 22 - 741/1.7=5, 740=5...(6) HG2 GLU 63 - HE21 GLN 27 OK 17 99 - 18 - 6347/1.7=3, 3.0/6338=3...(7) HG3 GLU 63 - HE21 GLN 27 OK 17 98 - 18 - 6347/1.7=3, 3.0/6338=3...(7) HG3 GLN 96 - HE21 GLN 27 OK 10 96 - 11 - 10964=2, 3.5/10959=2...(5) HG2 GLU 110 - HE21 GLN 27 lone 7 93 - 8 - 1.8/6338=1, 6347/1.7=1 HB3 GLU 94 - HE21 GLN 27 lone 2 70 - 2 - HB2 ASN 20 - HE21 GLN 27 lone 2 84 - 2 - HG2 GLU 94 - HE21 GLN 27 lone 1 61 - 2 - Peak 6340 from nnoeabs.peaks (6.69, 7.17, 109.31 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 27 + HE21 GLN 27 OK 100 100 - 100 - 1.7=100 HD1 TRP 48 - HE21 GLN 27 lone 4 99 - 4 - Peak 6341 from nnoeabs.peaks (6.69, 6.69, 109.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 27 + HE22 GLN 27 OK 100 100 - 100 Peak 6344 from nnoeabs.peaks (1.97, 6.69, 109.31 ppm; 4.02 A): 2 out of 18 assignments used, quality = 0.99: * HB2 GLN 27 + HE22 GLN 27 OK 92 100 - 92 - 4.5=70, 3.0/6346=20...(16) HB3 GLN 27 + HE22 GLN 27 OK 92 100 - 92 - 4.5=70, 3.0/6346=20...(16) HG3 PRO 100 - HE22 GLN 27 OK 25 98 - 25 - ~10177=9, 6336/1.7=3...(10) HG2 PRO 100 - HE22 GLN 27 OK 25 98 - 25 - ~10177=9, 6336/1.7=3...(10) HB3 PRO 100 - HE22 GLN 27 OK 20 92 - 22 - ~10177=8, 6337/1.7=3...(8) HB3 GLU 63 - HE22 GLN 27 OK 19 73 - 25 - 1.8/6346=5, ~6338=3...(10) HB VAL 69 - HE22 GLN 27 lone 9 100 - 9 - 728/3.5=1, 6337/1.7=1 HB3 LEU 70 - HE22 GLN 27 poor 9 84 - 11 - 3.1/9842=4 HB2 LYS 31 - HE22 GLN 27 lone 7 100 - 7 - HB ILE 90 - HE22 GLN 27 lone 6 98 - 6 - HB2 GLN 72 - HE22 GLN 27 lone 5 95 - 5 - 4.6/9894=2 HG13 ILE 90 - HE22 GLN 27 lone 5 91 - 6 - HB2 GLU 94 - HE22 GLN 27 lone 4 100 - 4 - HB VAL 6 - HE22 GLN 27 lone 3 93 - 3 - 8031/8026=1 HB2 GLU 54 - HE22 GLN 27 lone 2 94 - 3 - HB3 GLN 89 - HE22 GLN 27 lone 2 91 - 3 - HB3 GLN 19 - HE22 GLN 27 lone 2 100 - 2 - HB3 GLU 101 - HE22 GLN 27 lone 2 81 - 2 - Peak 6345 from nnoeabs.peaks (1.98, 6.69, 109.31 ppm; 4.02 A): 2 out of 18 assignments used, quality = 0.99: * HB3 GLN 27 + HE22 GLN 27 OK 92 100 - 92 - 4.5=70, 3.0/6346=20...(16) HB2 GLN 27 + HE22 GLN 27 OK 92 100 - 92 - 4.5=70, 3.0/6346=20...(16) HG3 PRO 100 - HE22 GLN 27 OK 24 96 - 25 - ~10177=9, 6336/1.7=3...(10) HG2 PRO 100 - HE22 GLN 27 OK 24 96 - 25 - ~10177=9, 6336/1.7=3...(10) HB3 PRO 100 - HE22 GLN 27 OK 21 95 - 22 - ~10177=8, 6337/1.7=3...(8) HB3 GLU 63 - HE22 GLN 27 OK 17 68 - 25 - 1.8/6346=5, ~6338=3...(10) HB VAL 69 - HE22 GLN 27 lone 9 100 - 9 - 728/3.5=1, 6337/1.7=1 HB3 LEU 70 - HE22 GLN 27 poor 8 79 - 11 - 3.1/9842=4 HB2 LYS 31 - HE22 GLN 27 lone 7 100 - 7 - HB ILE 90 - HE22 GLN 27 lone 6 99 - 6 - HB2 GLN 72 - HE22 GLN 27 lone 5 97 - 5 - 4.6/9894=2 HG13 ILE 90 - HE22 GLN 27 lone 5 87 - 5 - HB2 GLU 94 - HE22 GLN 27 lone 4 100 - 4 - HB VAL 6 - HE22 GLN 27 lone 3 96 - 3 - 8031/8026=1 HB2 GLU 54 - HE22 GLN 27 lone 2 91 - 3 - HB3 GLN 89 - HE22 GLN 27 lone 2 87 - 3 - HB3 GLN 19 - HE22 GLN 27 lone 2 100 - 2 - HB3 GLU 101 - HE22 GLN 27 lone 1 75 - 2 - Peak 6346 from nnoeabs.peaks (2.07, 6.69, 109.31 ppm; 3.46 A): 1 out of 8 assignments used, quality = 0.98: * HG2 GLN 27 + HE22 GLN 27 OK 98 100 - 98 - 3.5=93, 6338/1.7=22...(16) HG2 PRO 35 - HE22 GLN 27 OK 31 99 - 32 - 6338/1.7=7, 738/3.5=5...(12) HB2 GLU 63 - HE22 GLN 27 OK 18 85 - 21 - 6338/1.7=4, 3.0/6347=2...(10) QE MET 92 - HE22 GLN 27 poor 8 65 - 12 - 11020/1.7=4, 11029/3.5=4 HG3 GLU 110 - HE22 GLN 27 lone 8 91 - 8 - 6338/1.7=2, 1.8/6347=1 HB2 GLN 49 - HE22 GLN 27 lone 4 98 - 4 - HG3 GLN 50 - HE22 GLN 27 lone 4 79 - 5 - HB2 TYR 39 - HE22 GLN 27 lone 1 61 - 1 - Peak 6347 from nnoeabs.peaks (2.18, 6.69, 109.31 ppm; 3.41 A): 1 out of 10 assignments used, quality = 0.96: * HG3 GLN 27 + HE22 GLN 27 OK 96 100 - 96 - 3.5=89, 1.8/6346=20...(16) HB2 PRO 35 - HE22 GLN 27 OK 31 100 - 31 - 730/3.5=6, 2.3/6346=6...(10) HB VAL 102 - HE22 GLN 27 OK 24 100 - 24 - 741=6, 740/1.7=4...(9) HG2 GLU 63 - HE22 GLN 27 OK 19 99 - 19 - 6339/1.7=3, 3.0/6346=3...(7) HG3 GLU 63 - HE22 GLN 27 OK 19 98 - 19 - 6339/1.7=3, 3.0/6346=3...(7) HG3 GLN 96 - HE22 GLN 27 lone 8 96 - 9 - 10964/1.7=2, ~10963=2, ~10959=1 HG2 GLU 110 - HE22 GLN 27 lone 8 93 - 9 - 1.8/6346=2, 6339/1.7=1...(4) HB3 GLU 94 - HE22 GLN 27 lone 2 70 - 3 - HG2 GLU 94 - HE22 GLN 27 lone 2 61 - 2 - HB2 ASN 20 - HE22 GLN 27 lone 1 84 - 2 - Peak 6348 from nnoeabs.peaks (7.17, 6.69, 109.31 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HE21 GLN 27 + HE22 GLN 27 OK 100 100 - 100 - 1.7=100 QD PHE 104 - HE22 GLN 27 lone 5 100 - 5 - HD1 TRP 60 - HE22 GLN 27 lone 4 91 - 4 - HD1 TRP 16 - HE22 GLN 27 lone 2 92 - 2 - HD21 ASN 85 - HE22 GLN 27 lone 1 65 - 1 - Peak 6349 from nnoeabs.peaks (8.52, 8.52, 126.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 28 + H ILE 28 OK 100 100 - 100 Peak 6350 from nnoeabs.peaks (9.18, 8.52, 126.46 ppm; 4.36 A): 2 out of 4 assignments used, quality = 0.98: * H GLN 27 + H ILE 28 OK 97 100 - 97 - 4.5=88, 2.9/6351=29...(23) H LEU 12 + H ILE 28 OK 47 95 - 50 - 4.7/8734=9, 4.3/8735=9...(17) H TRP 16 - H ILE 28 OK 23 100 - 23 - 698/3.6=3, 9024/3.0=2...(6) HE1 TRP 80 - H ILE 28 lone 9 85 - 10 - 10520/5.0=2...(4) Peak 6351 from nnoeabs.peaks (5.03, 8.52, 126.46 ppm; 2.79 A): 3 out of 4 assignments used, quality = 0.77: * HA GLN 27 + H ILE 28 OK 68 100 - 68 - 3.6=48, 2.9/6350=7...(12) HA PRO 35 + H ILE 28 OK 18 93 - 20 - 2.3/6355=3, 3.8/6354=3...(8) HA PHE 40 + H ILE 28 OK 12 100 - 12 - 9032/3.9=3, 9040/4.8=2 HA LEU 17 - H ILE 28 lone 8 84 - 9 - 706=2, 6325/4.5=1 Peak 6352 from nnoeabs.peaks (1.97, 8.52, 126.46 ppm; 3.40 A): 2 out of 18 assignments used, quality = 0.91: * HB2 GLN 27 + H ILE 28 OK 70 100 - 70 - 4.6=40, 3.0/6351=20...(7) HB3 GLN 27 + H ILE 28 OK 70 100 - 70 - 4.6=40, 3.0/6351=20...(7) HB ILE 90 - H ILE 28 OK 20 98 - 21 - 3.2/6363=6, 2.1/759=3...(7) HG13 ILE 90 - H ILE 28 OK 19 91 - 21 - 2.1/6363=7, ~749=3...(6) HB VAL 69 - H ILE 28 OK 17 100 - 17 - 4.4/6364=3, 2.1/6360=2...(5) HB3 GLU 63 - H ILE 28 OK 16 73 - 22 - 1.8/6354=5, 3.0/10457=4...(5) HB3 LEU 70 - H ILE 28 OK 16 84 - 19 - 4.0/6364=3, 1.8/6359=3...(5) HB3 PRO 100 - H ILE 28 lone 7 92 - 8 - 2.3/9035=1 HG3 PRO 100 - H ILE 28 lone 7 98 - 7 - 2.3/9049=1 HG2 PRO 100 - H ILE 28 lone 7 98 - 7 - 2.3/9049=1 HB2 LYS 31 - H ILE 28 lone 6 100 - 6 - HB2 GLU 54 - H ILE 28 lone 6 94 - 7 - 3.0/8564=2 HB2 GLU 94 - H ILE 28 lone 5 100 - 5 - HB2 GLN 72 - H ILE 28 lone 4 95 - 4 - HB VAL 6 - H ILE 28 lone 2 93 - 3 - HB3 GLU 101 - H ILE 28 lone 2 81 - 2 - HB3 GLN 19 - H ILE 28 lone 2 100 - 2 - HB3 GLN 89 - H ILE 28 lone 2 91 - 2 - Peak 6353 from nnoeabs.peaks (1.98, 8.52, 126.46 ppm; 3.40 A): 3 out of 18 assignments used, quality = 0.93: * HB3 GLN 27 + H ILE 28 OK 70 100 - 70 - 4.6=40, 3.0/6351=20...(7) HB2 GLN 27 + H ILE 28 OK 70 100 - 70 - 4.6=40, 3.0/6351=20...(7) HB ILE 90 + H ILE 28 OK 21 99 - 21 - 3.2/6363=6, 3548/5.0=3...(7) HG13 ILE 90 - H ILE 28 OK 18 87 - 20 - 2.1/6363=7, ~749=3...(6) HB VAL 69 - H ILE 28 OK 17 100 - 17 - 4.4/6364=3, 2.1/6360=2...(5) HB3 GLU 63 - H ILE 28 OK 14 68 - 21 - 1.8/6354=5, 3.0/10457=4...(5) HB3 LEU 70 - H ILE 28 OK 14 79 - 18 - 4.0/6364=3, 1.8/6359=3...(5) HB3 PRO 100 - H ILE 28 lone 8 95 - 8 - 2.3/9035=1 HG3 PRO 100 - H ILE 28 lone 7 96 - 7 - 2.3/9049=1 HG2 PRO 100 - H ILE 28 lone 7 96 - 7 - 2.3/9049=1 HB2 LYS 31 - H ILE 28 lone 6 100 - 6 - HB2 GLU 54 - H ILE 28 lone 6 91 - 7 - 3.0/8564=2 HB2 GLU 94 - H ILE 28 lone 5 100 - 4 - HB2 GLN 72 - H ILE 28 lone 4 97 - 4 - HB VAL 6 - H ILE 28 lone 2 96 - 3 - HB3 GLN 19 - H ILE 28 lone 2 100 - 2 - HB3 GLU 101 - H ILE 28 lone 2 75 - 2 - HB3 GLN 89 - H ILE 28 lone 1 87 - 2 - Peak 6354 from nnoeabs.peaks (2.07, 8.52, 126.46 ppm; 3.64 A): 4 out of 8 assignments used, quality = 0.81: * HG2 GLN 27 + H ILE 28 OK 60 100 - 60 - 3.9/6351=17, 733=16...(13) HG2 PRO 35 + H ILE 28 OK 31 99 - 31 - 1001/3.6=7, 2.3/6355=6...(8) HB2 GLU 63 + H ILE 28 OK 20 85 - 24 - 3.0/10457=5, 3.0/6355=4...(7) HG3 GLN 50 + H ILE 28 OK 12 79 - 16 - 3.0/6359=2, ~10414=2...(7) HG3 GLU 110 - H ILE 28 lone 6 91 - 7 - 1.8/6355=1 QE MET 92 - H ILE 28 lone 5 65 - 8 - 11016/4.5=3 HB2 GLN 49 - H ILE 28 lone 4 98 - 4 - HB2 TYR 39 - H ILE 28 lone 1 61 - 2 - Peak 6355 from nnoeabs.peaks (2.18, 8.52, 126.46 ppm; 3.67 A): 5 out of 10 assignments used, quality = 0.90: * HG3 GLN 27 + H ILE 28 OK 58 100 - 58 - 3.9/6351=17, 1.8/6354=16...(11) HB2 PRO 35 + H ILE 28 OK 37 100 - 37 - 11002/4.5=8, 985/3.6=7...(8) HB VAL 102 + H ILE 28 OK 29 100 - 29 - 742=6, 3.0/6358=4...(12) HG2 GLU 63 + H ILE 28 OK 28 99 - 28 - 3.0/6354=4, 4.1/10457=4...(7) HG3 GLU 63 + H ILE 28 OK 28 98 - 28 - 3.0/6354=4, 4.1/10457=4...(7) HG2 GLU 110 - H ILE 28 lone 8 93 - 8 - 1.8/6354=2 HG2 GLU 94 - H ILE 28 lone 5 61 - 8 - 10115/5.0=2, 10114/4.0=2 HG3 GLN 96 - H ILE 28 lone 5 96 - 5 - HB3 GLU 94 - H ILE 28 lone 3 70 - 5 - HB2 ASN 20 - H ILE 28 lone 2 84 - 2 - Peak 6358 from nnoeabs.peaks (4.25, 8.52, 126.46 ppm; 3.40 A): 1 out of 10 assignments used, quality = 1.00: * HA ILE 28 + H ILE 28 OK 100 100 - 100 - 3.0=100 HA VAL 29 - H ILE 28 OK 43 95 - 46 - 3.0/6364=9, 3.2/8554=8...(15) HA VAL 102 - H ILE 28 OK 25 99 - 26 - 743=4, 3.0/6355=3...(10) HA ALA 24 - H ILE 28 OK 13 100 - 13 - 752/3.9=2, ~656=1...(5) HB THR 74 - H ILE 28 poor 10 85 - 11 - 2.1/6362=3, 752/3.9=1...(4) HA ALA 47 - H ILE 28 poor 9 87 - 10 - 2.9/6560=1, ~1344=1, 752/3.9=1 HA LEU 109 - H ILE 28 lone 9 99 - 9 - HA SER 38 - H ILE 28 lone 4 98 - 4 - HA3 GLY 106 - H ILE 28 lone 1 94 - 1 - HA ASN 87 - H ILE 28 lone 1 81 - 2 - Peak 6359 from nnoeabs.peaks (1.62, 8.52, 126.46 ppm; 2.99 A): 3 out of 13 assignments used, quality = 0.90: * HB ILE 28 + H ILE 28 OK 76 100 - 76 - 3.9=44, 3.2/6363=10...(18) HB ILE 11 + H ILE 28 OK 46 99 - 47 - 2.1/8735=6, 8761/5.0=5...(19) HG13 ILE 67 + H ILE 28 OK 26 90 - 29 - 1.8/6361=6, 2.1/2132=4...(11) HB2 LEU 70 - H ILE 28 OK 17 97 - 18 - 4.0/6364=2, 2205/4.7=2...(5) HB2 LEU 55 - H ILE 28 OK 13 96 - 14 - 1.8/6360=1, 1669=1 HB2 ARG 66 - H ILE 28 OK 13 75 - 17 - 2.9/6361=3, 1.8/2051=2...(7) HB2 GLN 50 - H ILE 28 OK 12 100 - 12 - 3.0/6354=2, ~9056=1 HD2 LYS 58 - H ILE 28 OK 11 100 - 11 - 3.0/6361=2 HB3 LYS 13 - H ILE 28 lone 9 92 - 10 - HD3 LYS 31 - H ILE 28 lone 6 100 - 6 - HD2 LYS 31 - H ILE 28 lone 6 100 - 6 - HB2 ARG 44 - H ILE 28 lone 3 100 - 3 - HB3 PRO 43 - H ILE 28 lone 2 91 - 2 - Peak 6360 from nnoeabs.peaks (0.78, 8.52, 126.46 ppm; 3.27 A): 3 out of 12 assignments used, quality = 0.94: * QG2 ILE 28 + H ILE 28 OK 82 100 - 82 - 4.0=53, 2.1/751=14...(15) QD1 ILE 11 + H ILE 28 OK 50 96 - 52 - 2.9/8735=7, 2.1/8741=6...(21) QD1 ILE 67 + H ILE 28 OK 36 93 - 39 - 2132=6, 2.1/6361=6...(13) QG1 VAL 29 - H ILE 28 OK 31 77 - 40 - 2.1/8554=9, 809/4.7=6...(11) QD2 LEU 36 - H ILE 28 OK 28 99 - 29 - 9160/3.6=4, 9169/4.6=2...(9) QG2 ILE 90 - H ILE 28 OK 28 100 - 28 - 3.2/6363=5, 759=4...(11) QG2 VAL 69 - H ILE 28 OK 24 100 - 24 - 4.2/6364=3, 9802/8176=2...(7) HG2 LYS 52 - H ILE 28 OK 23 99 - 24 - 1.8/6362=4, 2.9/6361=3...(7) HB3 LEU 55 - H ILE 28 OK 17 98 - 18 - 1.8/6359=2, 1678=2, 746/3.0=1 QG2 ILE 23 - H ILE 28 OK 14 91 - 15 - 759=2, 760/3.0=1...(4) QD1 ILE 23 - H ILE 28 OK 12 81 - 15 - 8743=2, 8062/3.0=1 QD2 LEU 109 - H ILE 28 lone 7 81 - 9 - 3028/3.0=2 Peak 6361 from nnoeabs.peaks (1.27, 8.52, 126.46 ppm; 3.31 A): 5 out of 8 assignments used, quality = 0.93: * HG12 ILE 28 + H ILE 28 OK 80 100 - 80 - 4.8=32, 2.1/6363=16...(18) HG12 ILE 67 + H ILE 28 OK 35 90 - 39 - 2116=7, 2.1/2132=5...(13) HG2 ARG 66 + H ILE 28 OK 22 91 - 24 - 2060=3, 747/3.0=2...(13) HD2 LYS 52 + H ILE 28 OK 19 84 - 23 - 2.9/6362=3, 755/3.9=3...(8) HG2 LYS 58 + H ILE 28 OK 13 99 - 13 - 755/3.9=2, 747/3.0=2...(4) HB ILE 61 - H ILE 28 lone 6 100 - 6 - HB2 LYS 13 - H ILE 28 lone 6 61 - 10 - 1.8/6359=2, 4.0/6126=1 HB2 LEU 83 - H ILE 28 lone 3 73 - 4 - Peak 6362 from nnoeabs.peaks (0.95, 8.52, 126.46 ppm; 3.43 A): 6 out of 7 assignments used, quality = 0.93: * HG13 ILE 28 + H ILE 28 OK 81 100 - 81 - 4.8=35, 2.1/6363=17...(15) HG3 LYS 52 + H ILE 28 OK 24 97 - 25 - 756/3.9=4, 2.9/6361=3...(10) QG1 VAL 25 + H ILE 28 OK 24 91 - 27 - 4.1/9020=5, 8974/4.5=3...(9) QG1 VAL 14 + H ILE 28 OK 19 100 - 19 - 2.1/352=3, 358=2...(8) QG1 VAL 76 + H ILE 28 OK 15 98 - 16 - 8500/5.0=3, 10929/4.0=2...(7) QG2 THR 74 + H ILE 28 OK 14 99 - 14 - 8500/5.0=2, 756/3.9=2...(7) HB2 LEU 15 - H ILE 28 lone 9 100 - 8 - 4.6/6350=2 Peak 6363 from nnoeabs.peaks (0.68, 8.52, 126.46 ppm; 3.53 A): 3 out of 3 assignments used, quality = 0.92: * QD1 ILE 28 + H ILE 28 OK 82 100 - 82 - 5.0=35, 2.1/6361=16...(21) QD1 ILE 90 + H ILE 28 OK 36 90 - 40 - 749/3.0=6, 757/3.9=6...(12) QG2 VAL 21 + H ILE 28 OK 34 97 - 35 - 749/3.0=6, 757/3.9=6...(7) Peak 6364 from nnoeabs.peaks (8.20, 8.52, 126.46 ppm; 4.08 A): 2 out of 5 assignments used, quality = 0.97: * H VAL 29 + H ILE 28 OK 90 100 - 90 - 4.7=67, 750/3.0=19...(17) H PHE 10 + H ILE 28 OK 70 91 - 77 - 3.0/8176=20, 6068=15...(20) H LEU 70 - H ILE 28 OK 40 91 - 44 - 750/3.0=5, 758/3.9=5...(17) H PHE 79 - H ILE 28 lone 6 68 - 9 - 4.1/9049=1 HE3 TRP 42 - H ILE 28 lone 5 75 - 6 - Peak 6365 from nnoeabs.peaks (8.20, 8.20, 128.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 29 + H VAL 29 OK 100 100 - 100 Peak 6366 from nnoeabs.peaks (8.52, 8.20, 128.13 ppm; 3.95 A): 3 out of 6 assignments used, quality = 0.96: * H ILE 28 + H VAL 29 OK 87 100 - 87 - 4.7=61, 3.0/750=18...(15) H SER 9 + H VAL 29 OK 50 98 - 52 - 6066=9, 8554/4.0=7...(15) H ILE 67 + H VAL 29 OK 38 91 - 42 - 4.0/6374=6, 3.0/2096=6...(13) H VAL 14 - H VAL 29 OK 17 85 - 20 - 10803/8181=2, 751/4.5=2...(7) H GLU 56 - H VAL 29 OK 16 84 - 19 - 6066=2, 751/4.5=1...(7) H ASP 46 - H VAL 29 OK 12 100 - 12 - 743/3.6=1, 751/4.5=1...(4) Peak 6367 from nnoeabs.peaks (4.25, 8.20, 128.13 ppm; 2.46 A): 3 out of 10 assignments used, quality = 0.89: HA VAL 29 + H VAL 29 OK 69 95 - 73 - 3.0=58, 3.0/6374=10...(12) * HA ILE 28 + H VAL 29 OK 56 100 - 56 - 3.6=33, 4.1/6372=5...(13) HA VAL 102 + H VAL 29 OK 14 99 - 15 - 750=3, 804/4.0=2...(4) HA ALA 24 - H VAL 29 lone 6 100 - 6 - HA LEU 109 - H VAL 29 lone 6 99 - 6 - HA ALA 47 - H VAL 29 lone 5 87 - 6 - HB THR 74 - H VAL 29 lone 4 85 - 5 - 2.1/6371=1 HA SER 38 - H VAL 29 lone 3 98 - 3 - HA3 GLY 106 - H VAL 29 lone 1 94 - 1 - HA ASN 87 - H VAL 29 lone 1 81 - 1 - Peak 6368 from nnoeabs.peaks (1.62, 8.20, 128.13 ppm; 3.74 A): 3 out of 13 assignments used, quality = 0.97: * HB ILE 28 + H VAL 29 OK 88 100 - 88 - 4.5=58, 3.2/6372=17...(16) HB ILE 11 + H VAL 29 OK 52 99 - 52 - 2.9/9060=9, 2.1/8737=7...(19) HB2 LEU 70 + H VAL 29 OK 40 97 - 41 - 2.9/9067=8, 2205=6...(14) HG13 ILE 67 - H VAL 29 OK 34 90 - 38 - 3.0/6374=8, 1.8/6370=7...(11) HB2 GLN 50 - H VAL 29 OK 18 100 - 18 - 1.8/9060=4, 4.0/9079=2...(9) HB2 LEU 55 - H VAL 29 OK 14 96 - 15 - 1669/4.7=2, 1.8/6369=2...(5) HD2 LYS 58 - H VAL 29 OK 10 100 - 10 - 3.0/6370=2, 745/3.6=1 HB2 ARG 66 - H VAL 29 poor 9 75 - 12 - 4.7/6366=3, 2.9/6370=2...(4) HB3 LYS 13 - H VAL 29 lone 7 92 - 8 - 4.6/6366=1, 273/4.7=1 HD2 LYS 31 - H VAL 29 lone 6 100 - 6 - HD3 LYS 31 - H VAL 29 lone 6 100 - 6 - HB3 PRO 43 - H VAL 29 lone 4 91 - 4 - HB2 ARG 44 - H VAL 29 lone 3 100 - 3 - Peak 6369 from nnoeabs.peaks (0.78, 8.20, 128.13 ppm; 2.73 A): 7 out of 12 assignments used, quality = 0.93: * QG2 ILE 28 + H VAL 29 OK 59 100 - 59 - 4.1=29, 3.2/750=9...(13) QG1 VAL 29 + H VAL 29 OK 49 77 - 64 - 4.0=31, 2.1/6374=16...(11) QD1 ILE 11 + H VAL 29 OK 31 96 - 32 - 2.1/9060=6, 2.9/8737=3...(13) QD1 ILE 67 + H VAL 29 OK 21 93 - 22 - 3.2/6374=4, 2.1/6370=3...(8) QG2 VAL 69 + H VAL 29 OK 20 100 - 21 - 2187=3, 2.1/2193=2...(7) QG2 ILE 90 + H VAL 29 OK 13 100 - 13 - 766=3, 760/3.6=1...(4) HG2 LYS 52 + H VAL 29 OK 12 99 - 12 - 1.8/6371=2, 2.9/6370=2 QG2 ILE 23 - H VAL 29 poor 9 91 - 10 - 766=2 HB3 LEU 55 - H VAL 29 lone 8 98 - 8 - QD2 LEU 36 - H VAL 29 lone 8 99 - 8 - QD1 ILE 23 - H VAL 29 lone 8 81 - 10 - QD2 LEU 109 - H VAL 29 lone 7 81 - 8 - 3028/3.0=2, 3028/3.6=1 Peak 6370 from nnoeabs.peaks (1.27, 8.20, 128.13 ppm; 4.00 A): 5 out of 8 assignments used, quality = 0.94: * HG12 ILE 28 + H VAL 29 OK 82 100 - 82 - 2.1/6372=24, 774=17...(20) HG12 ILE 67 + H VAL 29 OK 40 90 - 45 - 3.0/6374=9, 3.2/9732=5...(13) HD2 LYS 52 + H VAL 29 OK 21 84 - 26 - 2.9/6371=4, 755/4.5=4...(9) HG2 ARG 66 + H VAL 29 OK 14 91 - 16 - 747/3.6=3, 6361/4.7=3...(5) HG2 LYS 58 + H VAL 29 OK 13 99 - 13 - 755/4.5=2, 747/3.6=2...(5) HB ILE 61 - H VAL 29 lone 6 100 - 6 - HB2 LYS 13 - H VAL 29 lone 5 61 - 7 - 4.6/6366=2, 1.8/6368=1 HB2 LEU 83 - H VAL 29 lone 3 73 - 4 - Peak 6371 from nnoeabs.peaks (0.95, 8.20, 128.13 ppm; 3.88 A): 6 out of 7 assignments used, quality = 0.92: * HG13 ILE 28 + H VAL 29 OK 77 100 - 77 - 2.1/6372=23, 1.8/6370=16...(17) HG3 LYS 52 + H VAL 29 OK 24 97 - 25 - 756/4.5=4, 2.9/6370=3...(9) QG1 VAL 76 + H VAL 29 OK 20 98 - 20 - 10929/4.1=3, 756/4.5=2...(8) QG1 VAL 25 + H VAL 29 OK 18 91 - 20 - 4.1/9080=7, 6362/4.7=3...(5) QG2 THR 74 + H VAL 29 OK 16 99 - 16 - 756/4.5=2, 10929/4.1=2...(8) QG1 VAL 14 + H VAL 29 OK 14 100 - 14 - 6362/4.7=2, 756/4.5=2...(5) HB2 LEU 15 - H VAL 29 lone 7 100 - 6 - Peak 6372 from nnoeabs.peaks (0.68, 8.20, 128.13 ppm; 3.38 A): 3 out of 3 assignments used, quality = 0.82: * QD1 ILE 28 + H VAL 29 OK 68 100 - 68 - 2.1/6371=12, 790=12...(18) QD1 ILE 90 + H VAL 29 OK 26 90 - 29 - 749/3.6=5, 757/4.5=4...(10) QG2 VAL 21 + H VAL 29 OK 25 97 - 26 - 11149/4.1=5, 749/3.6=5...(8) Peak 6373 from nnoeabs.peaks (4.24, 8.20, 128.13 ppm; 2.63 A): 3 out of 10 assignments used, quality = 0.94: * HA VAL 29 + H VAL 29 OK 82 100 - 82 - 3.0=70, 3.0/6374=11...(13) HA ILE 28 + H VAL 29 OK 60 95 - 64 - 3.6=40, 4.1/6372=6...(13) HA VAL 102 + H VAL 29 OK 17 100 - 17 - 750=4, 804/4.0=2...(4) HA ALA 47 - H VAL 29 lone 7 100 - 7 - HA ALA 24 - H VAL 29 lone 7 94 - 7 - HA LEU 109 - H VAL 29 lone 6 85 - 7 - 810/4.0=1 HB THR 74 - H VAL 29 lone 6 99 - 6 - 2.1/6371=1 HA SER 38 - H VAL 29 lone 3 100 - 3 - HA3 GLY 106 - H VAL 29 lone 2 100 - 2 - HA HIS 59 - H VAL 29 lone 0 84 - 0 - Peak 6374 from nnoeabs.peaks (1.81, 8.20, 128.13 ppm; 3.05 A): 2 out of 6 assignments used, quality = 0.82: * HB VAL 29 + H VAL 29 OK 76 100 - 76 - 4.0=46, 2.1/803=19...(13) HB ILE 67 + H VAL 29 OK 27 100 - 27 - 3.0/2096=4, 3.0/6370=4...(13) HB3 GLU 56 - H VAL 29 lone 5 93 - 5 - HB VAL 76 - H VAL 29 lone 5 73 - 6 - 2.1/6371=2 HB3 GLU 110 - H VAL 29 lone 4 96 - 5 - 793/3.0=1 HB3 GLN 86 - H VAL 29 lone 2 94 - 2 - Peak 6375 from nnoeabs.peaks (0.72, 8.20, 128.13 ppm; 2.77 A): 2 out of 5 assignments used, quality = 0.86: * QG2 VAL 29 + H VAL 29 OK 68 100 - 68 - 4.0=33, 2.1/6374=16...(13) QG1 VAL 29 + H VAL 29 OK 54 82 - 66 - 4.0=33, 2.1/6374=16...(11) QG2 VAL 21 - H VAL 29 poor 9 79 - 11 - 11149/4.1=3, 3.2/9070=2...(4) QD2 LEU 109 - H VAL 29 lone 6 79 - 8 - 3028/3.0=2, 3028/3.6=1 QD1 ILE 23 - H VAL 29 lone 6 79 - 8 - 6382/4.6=1 Peak 6376 from nnoeabs.peaks (0.75, 8.20, 128.13 ppm; 2.69 A): 6 out of 10 assignments used, quality = 0.95: * QG1 VAL 29 + H VAL 29 OK 64 100 - 65 - 4.0=30, 2.1/6374=15...(11) QG2 VAL 29 + H VAL 29 OK 52 82 - 63 - 4.0=30, 2.1/6374=15...(12) QG2 ILE 28 + H VAL 29 OK 43 77 - 56 - 4.1=28, 3.2/750=8...(13) QD1 ILE 11 + H VAL 29 OK 31 97 - 32 - 2.1/9060=6, 2.9/8737=3...(12) QG2 VAL 69 + H VAL 29 OK 14 82 - 17 - 2187=2, 2.1/2193=2...(6) QD1 ILE 23 + H VAL 29 OK 10 100 - 10 - QD2 LEU 109 - H VAL 29 lone 9 100 - 9 - 3028/3.0=2, 3028/3.6=1 QG2 ILE 90 - H VAL 29 poor 8 79 - 10 - 766=2, 3.2/790=1, 760/3.6=1 HB3 LEU 55 - H VAL 29 lone 7 95 - 7 - QD2 LEU 36 - H VAL 29 lone 3 61 - 5 - Peak 6378 from nnoeabs.peaks (8.94, 8.94, 117.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 30 + H GLY 30 OK 100 100 - 100 Peak 6380 from nnoeabs.peaks (4.24, 8.94, 117.10 ppm; 4.51 A): 1 out of 10 assignments used, quality = 1.00: * HA VAL 29 + H GLY 30 OK 100 100 - 100 - 3.5=100 HA ILE 28 - H GLY 30 OK 39 95 - 41 - 750/4.6=14, 804/4.2=6...(8) HA VAL 102 - H GLY 30 OK 32 100 - 32 - 804/4.2=5, 810/4.2=5...(9) HA ALA 24 - H GLY 30 OK 29 94 - 30 - 651=7, 8205/2.9=4...(12) HA3 GLY 106 - H GLY 30 OK 19 100 - 19 - ~11282=11, 8205/2.9=4 HA LEU 109 - H GLY 30 OK 15 85 - 17 - 810/4.2=3, 804/4.2=3...(7) HA ALA 47 - H GLY 30 OK 10 100 - 10 - 810/4.2=2, 804/4.2=1...(4) HB THR 74 - H GLY 30 OK 10 99 - 10 - 2339/2246=2...(3) HA SER 38 - H GLY 30 lone 5 100 - 5 - HA HIS 59 - H GLY 30 lone 2 84 - 2 - Peak 6382 from nnoeabs.peaks (0.72, 8.94, 117.10 ppm; 4.94 A): 2 out of 5 assignments used, quality = 1.00: * QG2 VAL 29 + H GLY 30 OK 100 100 - 100 - 4.2=100 QG1 VAL 29 + H GLY 30 OK 82 82 - 100 - 4.2=100 QD1 ILE 23 - H GLY 30 OK 37 79 - 46 - 8199/2.9=8, 8202/2.9=7...(13) QD2 LEU 109 - H GLY 30 OK 16 79 - 20 - 3028/3.5=4, 8199/2.9=3...(8) QG2 VAL 21 - H GLY 30 lone 5 79 - 6 - 6375/4.6=2 Peak 6383 from nnoeabs.peaks (0.75, 8.94, 117.10 ppm; 5.35 A): 4 out of 10 assignments used, quality = 1.00: * QG1 VAL 29 + H GLY 30 OK 100 100 - 100 - 4.2=100 QG2 VAL 29 + H GLY 30 OK 82 82 - 100 - 4.2=100 QD1 ILE 23 + H GLY 30 OK 53 100 - 53 - 8199/2.9=9, 8202/2.9=8...(13) QD1 ILE 11 + H GLY 30 OK 53 97 - 54 - 8908/4.6=7, 8199/2.9=7...(14) QG2 VAL 69 - H GLY 30 OK 44 82 - 53 - 4.2/6952=10, 8461=8...(13) QG2 ILE 28 - H GLY 30 OK 30 77 - 38 - 766/4.6=9, 3.2/6380=6...(11) QD2 LEU 109 - H GLY 30 OK 24 100 - 24 - 3028/3.5=5, 8199/2.9=4...(8) HB3 LEU 55 - H GLY 30 OK 14 95 - 15 - 3.1/2245=2, 8202/2.9=1...(4) QG2 ILE 90 - H GLY 30 poor 10 79 - 12 - 766/4.6=2 QD2 LEU 36 - H GLY 30 lone 5 61 - 8 - Peak 6384 from nnoeabs.peaks (3.61, 8.94, 117.10 ppm; 5.34 A): 1 out of 6 assignments used, quality = 1.00: * HA2 GLY 30 + H GLY 30 OK 100 100 - 100 - 2.9=100 HB2 SER 9 - H GLY 30 OK 18 70 - 26 - 9066/3.5=6, 8191/4.2=4...(6) HB3 SER 9 - H GLY 30 OK 17 65 - 26 - 9066/3.5=6, 8191/4.2=4...(6) HA TRP 48 - H GLY 30 OK 12 73 - 17 - 6.4/9306=3, 9328/2237=3...(4) HD3 PRO 100 - H GLY 30 lone 9 98 - 9 - 9066/3.5=1, 8191/4.2=1 HB3 TRP 60 - H GLY 30 lone 2 63 - 3 - Peak 6385 from nnoeabs.peaks (3.92, 8.94, 117.10 ppm; 6.00 A): 2 out of 5 assignments used, quality = 1.00: * HA3 GLY 30 + H GLY 30 OK 100 100 - 100 - 2.9=100 HA LEU 70 + H GLY 30 OK 59 79 - 75 - 3.0/6952=12, 2.9/2212=11...(19) HB THR 33 - H GLY 30 OK 36 77 - 47 - 8189/4.2=18, 9065/3.5=13...(9) HA ILE 61 - H GLY 30 lone 7 93 - 8 - ~1908=1, ~6799=1, ~1916=1 HB2 SER 107 - H GLY 30 lone 2 82 - 3 - Peak 6401 from nnoeabs.peaks (8.00, 8.00, 109.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + H GLY 32 OK 100 100 - 100 Peak 6403 from nnoeabs.peaks (4.31, 8.00, 109.20 ppm; 3.20 A): 1 out of 5 assignments used, quality = 0.81: * HA LYS 31 + H GLY 32 OK 81 100 - 81 - 3.6=72, 3.0/6405=15...(6) HA GLN 86 - H GLY 32 lone 4 100 - 4 - 3.0/9102=1 HA ASN 87 - H GLY 32 lone 3 77 - 3 - HA ALA 3 - H GLY 32 lone 3 79 - 3 - HA THR 5 - H GLY 32 lone 2 85 - 2 - Peak 6404 from nnoeabs.peaks (1.98, 8.00, 109.20 ppm; 4.18 A): 1 out of 18 assignments used, quality = 0.91: * HB2 LYS 31 + H GLY 32 OK 91 100 - 91 - 4.6=73, 3.0/6403=34...(6) HB VAL 69 - H GLY 32 OK 20 100 - 20 - 4.4/10813=6, 2.1/8210=3...(5) HB3 LEU 70 - H GLY 32 OK 19 77 - 24 - 2.9/8208=7, 4.0/10813=7...(6) HB3 GLN 27 - H GLY 32 OK 18 100 - 19 - 8193/9084=3, 835/3.6=3...(6) HB2 GLN 27 - H GLY 32 OK 18 100 - 19 - 8193/9084=3, 835/3.6=3...(6) HB3 PRO 100 - H GLY 32 OK 11 96 - 11 - 835/3.6=3, 3.0/8209=2...(4) HB ILE 90 - H GLY 32 lone 9 99 - 9 - 2.1/10336=2, 825/3.6=1 HG3 PRO 100 - H GLY 32 lone 9 95 - 9 - 2.3/8209=2, 2.3/844=2...(4) HG2 PRO 100 - H GLY 32 lone 9 95 - 9 - 2.3/8209=2, 2.3/844=2...(4) HG13 ILE 90 - H GLY 32 lone 6 85 - 7 - 3.2/10336=2 HB2 GLN 72 - H GLY 32 lone 6 98 - 6 - 4.5/11263=2 HB2 GLU 94 - H GLY 32 lone 5 100 - 5 - HB2 GLU 54 - H GLY 32 lone 3 90 - 3 - HB3 GLU 63 - H GLY 32 lone 2 65 - 4 - 3.0/8209=1 HB VAL 6 - H GLY 32 lone 2 96 - 2 - HB3 GLU 101 - H GLY 32 lone 2 73 - 3 - HB3 GLN 19 - H GLY 32 lone 2 100 - 2 - HB3 GLN 89 - H GLY 32 lone 2 85 - 2 - Peak 6405 from nnoeabs.peaks (1.67, 8.00, 109.20 ppm; 3.88 A): 2 out of 4 assignments used, quality = 0.83: * HB3 LYS 31 + H GLY 32 OK 80 100 - 80 - 4.6=58, 3.0/6403=31...(6) HB3 LYS 88 + H GLY 32 OK 14 95 - 15 - 826/3.6=6, 1.8/6407=4...(4) HB3 PRO 43 - H GLY 32 poor 9 75 - 12 - 846/3.6=3, 855=2...(4) HB VAL 25 - H GLY 32 lone 3 68 - 5 - Peak 6406 from nnoeabs.peaks (1.42, 8.00, 109.20 ppm; 5.75 A): 3 out of 10 assignments used, quality = 0.95: * HG2 LYS 31 + H GLY 32 OK 86 100 - 86 - 3.9/6403=41, 3.0/6405=36...(6) HG LEU 70 + H GLY 32 OK 40 100 - 40 - 4.3/8208=9, 5.0/10813=9...(11) HG13 ILE 11 + H GLY 32 OK 39 100 - 39 - 1.8/9096=8, 2.1/8210=5...(11) QB ALA 47 - H GLY 32 OK 17 100 - 17 - 827/3.6=3, 849/4.6=1...(6) HB2 LYS 88 - H GLY 32 OK 16 73 - 21 - 1.8/6405=7, 3405/4.6=5...(5) HB3 LYS 52 - H GLY 32 lone 8 81 - 10 - 827/3.6=2, 849/4.6=1 HB2 LEU 36 - H GLY 32 lone 7 68 - 10 - 827/3.6=2, 8255/4.6=2, 849/4.6=1 QB ALA 57 - H GLY 32 lone 4 94 - 4 - QB ALA 3 - H GLY 32 lone 4 61 - 7 - 13/3.6=2, 2.1/6403=1 HB ILE 77 - H GLY 32 lone 2 61 - 4 - Peak 6407 from nnoeabs.peaks (1.37, 8.00, 109.20 ppm; 4.53 A): 3 out of 10 assignments used, quality = 0.80: * HG3 LYS 31 + H GLY 32 OK 73 100 - 73 - 3.9/6403=32, 3.0/6405=28...(6) HB2 LYS 88 + H GLY 32 OK 18 91 - 20 - 1.8/6405=6, 828/3.6=5...(4) HD3 LYS 58 + H GLY 32 OK 13 99 - 13 - 828/3.6=5, 850/4.6=3, 839/4.6=3 QB ALA 64 - H GLY 32 lone 9 100 - 9 - 2.1/8208=1 HG3 LYS 84 - H GLY 32 lone 7 100 - 7 - 4.0/6413=2 QB ALA 3 - H GLY 32 lone 6 96 - 7 - 13/3.6=2, 2.1/6403=1, 850/4.6=1 HG LEU 83 - H GLY 32 lone 6 93 - 6 - 828/3.6=2, 850/4.6=1 HD3 LYS 84 - H GLY 32 lone 5 100 - 5 - 5.4/6413=1 HB3 LYS 52 - H GLY 32 lone 5 85 - 6 - 828/3.6=2 HG LEU 17 - H GLY 32 lone 3 98 - 3 - Peak 6412 from nnoeabs.peaks (4.45, 8.00, 109.20 ppm; 2.92 A): 1 out of 6 assignments used, quality = 0.99: * HA2 GLY 32 + H GLY 32 OK 99 100 - 99 - 3.0=97, 1.8/6413=27...(7) HA SER 9 - H GLY 32 OK 11 94 - 11 - 3.6/10813=3, 3.0/8209=2...(4) HA VAL 21 - H GLY 32 lone 8 100 - 8 - 927/3.0=2 HA SER 107 - H GLY 32 lone 1 77 - 1 - HA GLU 101 - H GLY 32 lone 1 77 - 1 - HA ASP 82 - H GLY 32 lone 1 68 - 1 - Peak 6413 from nnoeabs.peaks (3.83, 8.00, 109.20 ppm; 2.83 A): 1 out of 12 assignments used, quality = 0.93: * HA3 GLY 32 + H GLY 32 OK 93 100 - 93 - 3.0=88, 1.8/6412=26...(7) HA VAL 69 - H GLY 32 lone 7 81 - 9 - 3.6/10813=3, 3.2/8210=1 HA LYS 84 - H GLY 32 lone 6 79 - 7 - 3.6/10814=4 HD3 PRO 43 - H GLY 32 lone 3 82 - 4 - 3.0/6405=1 HA ALA 73 - H GLY 32 lone 2 88 - 2 - HB3 SER 107 - H GLY 32 lone 1 97 - 1 - HA GLU 94 - H GLY 32 lone 1 59 - 2 - HB3 SER 105 - H GLY 32 lone 1 90 - 1 - HB2 SER 105 - H GLY 32 lone 1 88 - 1 - HA GLN 81 - H GLY 32 lone 1 82 - 1 - HA LYS 98 - H GLY 32 lone 1 88 - 1 - HB3 SER 4 - H GLY 32 lone 0 75 - 0 - Peak 6414 from nnoeabs.peaks (8.24, 8.00, 109.20 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.76: * H THR 33 + H GLY 32 OK 76 100 - 76 - 4.6=42, 6417/3.0=29...(8) H SER 38 - H GLY 32 lone 3 65 - 5 - 4.0/9096=2, 929/3.0=1, 925/3.0=1 H ALA 93 - H GLY 32 lone 3 70 - 3 - Peak 6415 from nnoeabs.peaks (8.24, 8.24, 113.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + H THR 33 OK 100 100 - 100 Peak 6416 from nnoeabs.peaks (8.00, 8.24, 113.07 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.87: * H GLY 32 + H THR 33 OK 87 100 - 87 - 4.6=59, 3.0/929=34...(8) HD22 ASN 68 - H THR 33 lone 5 99 - 5 - 926/3.6=1, 922/3.6=1 HD22 ASN 85 - H THR 33 lone 4 81 - 4 - 10015/3.6=2, 926/3.6=1 H GLN 96 - H THR 33 lone 1 70 - 2 - Peak 6417 from nnoeabs.peaks (4.45, 8.24, 113.07 ppm; 2.76 A): 1 out of 6 assignments used, quality = 0.69: * HA2 GLY 32 + H THR 33 OK 69 100 - 69 - 3.6=46, 1.8/6418=26...(4) HA SER 9 - H THR 33 lone 6 94 - 6 - 8222/4.0=2, 3.6/11215=2 HA VAL 21 - H THR 33 lone 5 100 - 5 - 8222/4.0=1, 927/3.6=1 HA SER 107 - H THR 33 lone 1 77 - 1 - HA GLU 101 - H THR 33 lone 0 77 - 1 - HA ASP 82 - H THR 33 lone 0 68 - 1 - Peak 6418 from nnoeabs.peaks (3.83, 8.24, 113.07 ppm; 2.78 A): 1 out of 12 assignments used, quality = 0.71: * HA3 GLY 32 + H THR 33 OK 71 100 - 71 - 3.6=48, 1.8/6417=28...(4) HA VAL 69 - H THR 33 lone 5 81 - 6 - 3.6/11215=3 HB3 SER 105 - H THR 33 lone 3 90 - 4 - 10730/3.0=1 HB2 SER 105 - H THR 33 lone 3 88 - 4 - 10730/3.0=1 HB3 SER 107 - H THR 33 lone 1 97 - 1 - HA ALA 73 - H THR 33 lone 1 88 - 1 - HD3 PRO 43 - H THR 33 lone 1 82 - 1 - HA LYS 84 - H THR 33 lone 1 79 - 1 - HA GLU 94 - H THR 33 lone 1 59 - 1 - HA GLN 81 - H THR 33 lone 1 82 - 1 - HA LYS 98 - H THR 33 lone 0 88 - 0 - HB3 SER 4 - H THR 33 lone 0 75 - 0 - Peak 6419 from nnoeabs.peaks (5.25, 8.24, 113.07 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 33 + H THR 33 OK 100 100 - 100 - 3.0=100 HA PHE 104 - H THR 33 OK 15 100 - 15 - 941/4.0=3, 6425/4.6=3...(5) Peak 6420 from nnoeabs.peaks (3.95, 8.24, 113.07 ppm; 3.44 A): 2 out of 3 assignments used, quality = 0.93: * HB THR 33 + H THR 33 OK 90 100 - 90 - 3.9=66, 2.1/940=32...(9) HA LEU 70 + H THR 33 OK 26 100 - 26 - 932/3.0=7, 3.0/11215=6...(7) HA3 GLY 30 - H THR 33 poor 9 77 - 11 - 8185/4.6=6, 932/3.0=2 Peak 6421 from nnoeabs.peaks (1.02, 8.24, 113.07 ppm; 3.16 A): 3 out of 4 assignments used, quality = 0.87: * QG2 THR 33 + H THR 33 OK 82 100 - 82 - 4.0=50, 941/3.0=24...(9) HG12 ILE 11 + H THR 33 OK 18 75 - 24 - ~11213=5, 933/3.0=5...(11) QG2 THR 37 + H THR 33 OK 11 92 - 11 - 8211/3.6=2, 9097/3.6=2...(5) HB3 GLN 50 - H THR 33 lone 9 98 - 9 - 933/3.0=2, 8211/3.6=1...(5) Peak 6422 from nnoeabs.peaks (9.01, 8.24, 113.07 ppm; 4.05 A): 2 out of 2 assignments used, quality = 0.92: * H SER 34 + H THR 33 OK 89 100 - 89 - 4.6=67, 6425/3.0=35...(7) H ASP 26 + H THR 33 OK 33 98 - 34 - 934/3.0=12, 939/3.9=12...(5) Peak 6423 from nnoeabs.peaks (9.01, 9.01, 117.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 34 + H SER 34 OK 100 100 - 100 Peak 6425 from nnoeabs.peaks (5.25, 9.01, 117.64 ppm; 2.73 A): 2 out of 2 assignments used, quality = 0.76: * HA THR 33 + H SER 34 OK 72 100 - 72 - 3.6=45, 3.0/6426=14...(11) HA PHE 104 + H SER 34 OK 14 100 - 14 - 9117/4.0=3, 9116/4.0=2...(6) Peak 6426 from nnoeabs.peaks (3.95, 9.01, 117.64 ppm; 3.07 A): 2 out of 3 assignments used, quality = 0.74: * HB THR 33 + H SER 34 OK 68 100 - 68 - 4.4=34, 3.0/6425=22...(9) HA LEU 70 + H SER 34 OK 17 100 - 17 - 932/3.6=4, 942/4.1=3...(6) HA3 GLY 30 - H SER 34 lone 5 77 - 6 - 932/3.6=1 Peak 6427 from nnoeabs.peaks (1.02, 9.01, 117.64 ppm; 3.21 A): 2 out of 4 assignments used, quality = 0.81: * QG2 THR 33 + H SER 34 OK 78 100 - 79 - 4.1=48, 2.1/6426=25...(11) HG12 ILE 11 + H SER 34 OK 14 75 - 18 - 933/3.6=4, 938/4.4=3...(6) HB3 GLN 50 - H SER 34 lone 10 98 - 10 - 933/3.6=2, 3.0/10349=2...(5) QG2 THR 37 - H SER 34 lone 8 92 - 8 - 933/3.6=1, 6421/4.6=1 Peak 6428 from nnoeabs.peaks (4.97, 9.01, 117.64 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 34 + H SER 34 OK 100 100 - 100 - 2.9=100 HA LEU 15 - H SER 34 OK 23 98 - 23 - 3.6/8228=5, 950/4.0=4...(8) Peak 6429 from nnoeabs.peaks (3.74, 9.01, 117.64 ppm; 3.26 A): 2 out of 8 assignments used, quality = 0.97: * HB2 SER 34 + H SER 34 OK 85 100 - 85 - 4.0=53, 1.8/953=26...(12) HD3 PRO 35 + H SER 34 OK 78 98 - 79 - 4.8=32, 959/2.9=24...(12) HA3 GLY 97 - H SER 34 lone 7 79 - 9 - 1.8/6430=2, 967/4.8=2, 960/2.9=1 HB3 TRP 16 - H SER 34 lone 3 59 - 6 - 4.0/8228=4 HA ARG 44 - H SER 34 lone 2 77 - 3 - 967/4.8=1 HA LEU 55 - H SER 34 lone 2 73 - 3 - HB3 SER 38 - H SER 34 lone 2 59 - 3 - HA TRP 80 - H SER 34 lone 1 73 - 2 - Peak 6430 from nnoeabs.peaks (3.65, 9.01, 117.64 ppm; 3.31 A): 1 out of 8 assignments used, quality = 0.88: * HB3 SER 34 + H SER 34 OK 88 100 - 88 - 4.0=56, 1.8/949=27...(13) HA GLU 63 - H SER 34 poor 9 91 - 10 - 948/2.9=2, 952/4.0=1, 3.0/9120=1 HB3 SER 9 - H SER 34 lone 9 100 - 9 - 8188/8183=1 HB2 SER 9 - H SER 34 lone 9 100 - 9 - 8188/8183=1 HA2 GLY 97 - H SER 34 lone 9 98 - 9 - 2680/4.8=3, 948/2.9=2...(4) HD3 PRO 100 - H SER 34 lone 7 82 - 8 - 3.0/8216=1, 2.3/9120=1...(4) HB3 PHE 79 - H SER 34 lone 3 97 - 3 - HA LEU 83 - H SER 34 lone 1 70 - 2 - Peak 6431 from nnoeabs.peaks (9.28, 9.28, 125.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 36 + H LEU 36 OK 100 100 - 100 H TRP 42 + H TRP 42 OK 69 69 - 100 Peak 6432 from nnoeabs.peaks (5.05, 9.28, 125.30 ppm; 3.79 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 35 + H LEU 36 OK 100 100 - 100 - 3.6=100 HA GLN 27 - H LEU 36 OK 39 93 - 42 - 993/3.9=7, 985/3.9=7...(12) HA PHE 40 - H LEU 36 OK 32 94 - 34 - 1123=5, 9155/4.0=4...(13) HA PHE 40 - H TRP 42 OK 28 77 - 37 - 6494/4.6=12, 1123=7...(10) HA LEU 17 - H LEU 36 OK 21 100 - 20 - 10302/3.0=4, 8268/4.6=3...(8) HA PRO 35 - H TRP 42 OK 19 86 - 22 - 10948=5, 2.3/1000=4...(7) HA LEU 17 - H TRP 42 OK 15 85 - 18 - 9228/4.6=6, 9229/4.6=5...(4) HA GLN 27 - H TRP 42 lone 7 76 - 9 - 6494/4.6=1, 9228/4.6=1 Peak 6433 from nnoeabs.peaks (2.18, 9.28, 125.30 ppm; 5.87 A): 1 out of 20 assignments used, quality = 1.00: * HB2 PRO 35 + H LEU 36 OK 100 100 - 100 - 3.9=100 HG3 GLN 27 - H LEU 36 OK 43 100 - 43 - 9164/4.7=12, 735/3.6=10...(9) HB2 PRO 35 - H TRP 42 OK 32 86 - 37 - 992=8, 1.8/1000=7...(7) HG2 GLU 63 - H LEU 36 OK 29 99 - 30 - 994/3.9=6, 978/3.6=5...(10) HG3 GLU 63 - H LEU 36 OK 29 99 - 30 - 994/3.9=6, 978/3.6=5...(10) HG3 GLN 96 - H LEU 36 OK 23 95 - 25 - 2671/3.9=6, 978/3.6=6...(8) HG2 GLU 110 - H LEU 36 OK 19 94 - 20 - 994/3.9=6, 978/3.6=5...(4) HB2 ASN 20 - H TRP 42 OK 16 65 - 24 - 4.4/8877=18, 8112/4.6=4 HB VAL 102 - H LEU 36 OK 14 100 - 14 - 8256/4.6=3, 735/3.6=2...(5) HB2 ASN 20 - H LEU 36 poor 10 82 - 12 - 4.4/8877=7 HG3 GLN 27 - H TRP 42 lone 8 86 - 9 - 9164/1057=1, 3.9/6432=1...(4) HB VAL 102 - H TRP 42 lone 7 85 - 8 - 9007/4.6=4 HG2 GLU 63 - H TRP 42 lone 5 83 - 6 - HG3 GLU 63 - H TRP 42 lone 5 83 - 6 - HG3 GLN 96 - H TRP 42 lone 4 78 - 5 - HG2 GLU 110 - H TRP 42 lone 3 77 - 3 - HB3 GLU 94 - H LEU 36 lone 2 71 - 3 - HG2 GLU 94 - H LEU 36 lone 2 63 - 4 - HB3 GLU 94 - H TRP 42 lone 1 55 - 2 - HG2 GLU 94 - H TRP 42 lone 1 48 - 2 - Peak 6434 from nnoeabs.peaks (1.76, 9.28, 125.30 ppm; 4.86 A): 2 out of 12 assignments used, quality = 1.00: * HB3 PRO 35 + H LEU 36 OK 100 100 - 100 - 3.9=100 HB3 LEU 36 + H LEU 36 OK 99 99 - 100 - 4.0=100 HG LEU 55 - H LEU 36 OK 40 98 - 41 - 1028/4.0=6, 1052/4.7=5...(15) HB3 LEU 36 - H TRP 42 OK 40 83 - 48 - 1033=10, 1.8/1025=10...(9) HB ILE 23 - H LEU 36 OK 31 94 - 33 - 615/4.0=4, 1020/3.0=4...(15) HB3 PRO 35 - H TRP 42 OK 28 86 - 33 - 1000=7, 1.8/992=6...(8) HG12 ILE 23 - H LEU 36 OK 20 65 - 30 - 1020/3.0=4, 1028/4.0=3...(13) HB2 GLN 96 - H LEU 36 OK 16 71 - 22 - 987/3.9=7, 10946/3.6=5...(7) HB ILE 23 - H TRP 42 OK 13 77 - 17 - ~8910=4, 3.9/11056=4...(4) HG12 ILE 23 - H TRP 42 OK 10 50 - 21 - ~8910=5, 8909/3.0=3...(4) HG LEU 55 - H TRP 42 poor 10 81 - 12 - 2.1/9235=2, 8909/3.0=1 HB2 GLN 96 - H TRP 42 lone 2 55 - 3 - Peak 6439 from nnoeabs.peaks (4.71, 9.28, 125.30 ppm; 4.38 A): 1 out of 14 assignments used, quality = 1.00: * HA LEU 36 + H LEU 36 OK 100 100 - 100 - 3.0=100 HA LEU 36 - H TRP 42 OK 37 86 - 42 - 1017=8, 3.0/1025=7...(11) HA TRP 16 - H LEU 36 OK 26 100 - 26 - 1026/4.0=5, 1034/4.0=5...(9) HA LEU 12 - H LEU 36 OK 23 77 - 30 - 1058/4.7=6, 1034/4.0=6...(11) HA ILE 90 - H LEU 36 OK 13 70 - 19 - 1026/4.0=3, 1034/4.0=3...(9) HA PHE 79 - H LEU 36 poor 9 85 - 11 - 1034/4.0=1, 1026/4.0=1...(6) HA ASN 108 - H LEU 36 lone 4 84 - 5 - HA TRP 16 - H TRP 42 lone 4 86 - 4 - HA HIS 7 - H LEU 36 lone 3 73 - 4 - HA LEU 12 - H TRP 42 lone 2 60 - 4 - HA HIS 7 - H TRP 42 lone 2 57 - 4 - 73/4.6=1 HA PHE 79 - H TRP 42 lone 2 68 - 3 - 2493/6.2=2 HA ILE 90 - H TRP 42 lone 2 54 - 3 - HA ASN 108 - H TRP 42 lone 1 66 - 1 - Peak 6440 from nnoeabs.peaks (1.46, 9.28, 125.30 ppm; 4.64 A): 2 out of 28 assignments used, quality = 1.00: * HB2 LEU 36 + H LEU 36 OK 100 100 - 100 - 4.0=100 QB ALA 45 + H TRP 42 OK 54 83 - 66 - 9261=20, ~8294=17...(12) HB2 LEU 36 - H TRP 42 OK 41 86 - 47 - 1025=10, 1.8/1033=8...(9) QB ALA 47 - H TRP 42 OK 35 58 - 60 - 8313/3.0=19, ~9290=12...(10) HG3 LYS 58 - H LEU 36 OK 27 99 - 27 - 1059/4.7=6, 1051/4.7=5...(8) HD2 LYS 13 - H LEU 36 OK 23 92 - 26 - 1019/3.0=4, 1035/4.0=4...(10) HD3 LYS 13 - H LEU 36 OK 23 92 - 26 - 1019/3.0=4, 1035/4.0=4...(10) HB2 LEU 109 - H LEU 36 OK 18 93 - 19 - 1019/3.0=3, 1035/4.0=3...(8) HB ILE 77 - H TRP 42 OK 15 86 - 17 - 2429/4.8=4, 10780/3.0=3...(7) HB ILE 77 - H LEU 36 OK 14 100 - 14 - 1019/3.0=2, 1035/4.0=2...(7) HG3 LYS 58 - H TRP 42 OK 11 84 - 13 - 1235/4.8=2, 3.9/6511=2...(6) QB ALA 47 - H LEU 36 OK 11 75 - 15 - 8314=2, 1019/3.0=1...(4) HG2 PRO 43 - H TRP 42 poor 10 72 - 13 - ~10411=8, 10780/3.0=2 HB3 LEU 51 - H LEU 36 poor 10 84 - 11 - 1019/3.0=2, 1035/4.0=2...(5) QB ALA 45 - H LEU 36 lone 9 99 - 9 - 9261=2, 8301/4.6=1 HG13 ILE 11 - H LEU 36 poor 9 65 - 14 - 10287/8547=3, 6449/4.6=1...(8) QB ALA 57 - H LEU 36 lone 7 95 - 7 - 1059/4.7=1, 1051/4.7=1 HG LEU 70 - H LEU 36 lone 7 75 - 9 - 1035/4.0=1, 1019/3.0=1...(4) HG LEU 70 - H TRP 42 lone 6 58 - 10 - 10716/6.2=2, 9238/3.8=1...(6) HG2 PRO 43 - H LEU 36 lone 5 90 - 5 - HG13 ILE 11 - H TRP 42 lone 4 50 - 9 - 9233/4.6=3 HG2 LYS 31 - H LEU 36 lone 4 68 - 6 - 1059/4.7=1, 1051/4.7=1 QB ALA 57 - H TRP 42 lone 4 78 - 5 - HD3 LYS 13 - H TRP 42 lone 4 74 - 5 - HD2 LYS 13 - H TRP 42 lone 4 74 - 5 - HB2 LEU 109 - H TRP 42 lone 3 76 - 4 - HG2 LYS 31 - H TRP 42 lone 3 52 - 5 - HB3 LEU 51 - H TRP 42 lone 2 66 - 3 - Peak 6441 from nnoeabs.peaks (1.75, 9.28, 125.30 ppm; 4.73 A): 2 out of 16 assignments used, quality = 1.00: * HB3 LEU 36 + H LEU 36 OK 100 100 - 100 - 4.0=100 HB3 PRO 35 + H LEU 36 OK 99 99 - 100 - 3.9=100 HG LEU 55 - H LEU 36 OK 41 100 - 41 - 1028/4.0=6, 1052/4.7=5...(15) HB3 LEU 36 - H TRP 42 OK 41 86 - 47 - 1033=10, 1.8/1025=9...(9) HB3 PRO 35 - H TRP 42 OK 27 83 - 32 - 1000=7, 1.8/992=6...(8) HG12 ILE 23 - H LEU 36 OK 26 84 - 31 - 1020/3.0=4, 1028/4.0=3...(13) HB ILE 23 - H LEU 36 OK 25 81 - 31 - 1020/3.0=4, 615/4.0=3...(13) HB3 ARG 66 - H LEU 36 OK 22 73 - 30 - 3.9/6445=5, 2043/4.6=4...(9) HB2 GLN 96 - H LEU 36 OK 19 88 - 21 - 987/3.9=6, 10946/3.6=4...(6) HB VAL 25 - H LEU 36 OK 15 59 - 26 - ~8962=5, 8970/4.6=4...(9) HG12 ILE 23 - H TRP 42 OK 14 66 - 21 - ~8910=5, 8909/3.0=4...(6) HG LEU 55 - H TRP 42 OK 11 86 - 12 - 2.1/9235=2, 8909/3.0=2 HB ILE 23 - H TRP 42 OK 10 63 - 16 - ~8910=4, 3.9/11056=4...(4) HB3 ARG 66 - H TRP 42 lone 3 57 - 5 - 3.9/6445=1 HB2 GLN 96 - H TRP 42 lone 2 71 - 3 - HB VAL 25 - H TRP 42 lone 2 45 - 4 - Peak 6445 from nnoeabs.peaks (7.82, 9.28, 125.30 ppm; 4.17 A): 2 out of 10 assignments used, quality = 0.94: * H THR 37 + H LEU 36 OK 90 100 - 90 - 4.6=74, 9139/3.9=13...(12) H ARG 66 + H LEU 36 OK 38 98 - 40 - 1024/3.0=8, 1040/4.0=8...(9) H THR 37 - H TRP 42 OK 27 86 - 32 - 6447=8, 3.6/1017=5...(8) HE22 GLN 49 - H LEU 36 OK 24 97 - 25 - 9139/3.9=4, 1024/3.0=4...(7) H ALA 47 - H TRP 42 OK 18 45 - 41 - 2.9/8314=10, ~8313=10...(9) H ARG 66 - H TRP 42 lone 7 81 - 9 - 6854/4.6=2 H ALA 47 - H LEU 36 poor 6 59 - 10 - 2.9/8314=2, 1024/3.0=1...(5) HD22 ASN 71 - H LEU 36 lone 5 79 - 6 - HE22 GLN 49 - H TRP 42 lone 3 81 - 4 - HD22 ASN 71 - H TRP 42 lone 2 62 - 3 - Peak 6446 from nnoeabs.peaks (7.82, 7.82, 106.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 37 + H THR 37 OK 100 100 - 100 Peak 6447 from nnoeabs.peaks (9.28, 7.82, 106.16 ppm; 3.34 A): 3 out of 3 assignments used, quality = 0.75: * H LEU 36 + H THR 37 OK 65 100 - 65 - 4.6=38, 3.6/8268=8...(11) H TRP 42 + H THR 37 OK 15 87 - 17 - 1017/3.6=3, 6445=3...(6) H PHE 41 + H THR 37 OK 14 75 - 19 - 3.6/8268=3, 1017/3.6=3...(7) Peak 6448 from nnoeabs.peaks (4.71, 7.82, 106.16 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 36 + H THR 37 OK 100 100 - 100 - 3.6=100 HA LEU 12 - H THR 37 OK 14 77 - 18 - 1034/4.6=4, 1026/4.6=4...(6) HA TRP 16 - H THR 37 OK 13 100 - 13 - 1026/4.6=3, 1034/4.6=3 HA ILE 90 - H THR 37 lone 6 70 - 9 - 1026/4.6=2, 1034/4.6=2...(4) HA PHE 79 - H THR 37 lone 3 85 - 4 - HA ASN 108 - H THR 37 lone 2 84 - 3 - HA HIS 7 - H THR 37 lone 2 73 - 2 - Peak 6449 from nnoeabs.peaks (1.46, 7.82, 106.16 ppm; 3.80 A): 7 out of 14 assignments used, quality = 0.93: * HB2 LEU 36 + H THR 37 OK 83 100 - 83 - 4.6=55, 1.8/1040=17...(11) HG3 LYS 58 + H THR 37 OK 17 99 - 17 - 8261/4.1=4, 1035/4.6=3...(5) HD3 LYS 13 + H THR 37 OK 16 92 - 18 - 1019/3.6=3, 3.0/6453=2...(8) HD2 LYS 13 + H THR 37 OK 16 92 - 18 - 1019/3.6=3, 3.0/6453=2...(8) HB2 LEU 109 + H THR 37 OK 12 93 - 13 - 1.8/6451=2, 1019/3.6=2...(6) HB3 LEU 51 + H THR 37 OK 10 84 - 12 - 8261/4.1=3, 3.1/9195=2...(5) HG13 ILE 11 + H THR 37 OK 10 65 - 16 - 3.2/9195=2, 3.8/6455=2...(5) HB ILE 77 - H THR 37 lone 8 100 - 8 - 1019/3.6=2, 1035/4.6=1 QB ALA 47 - H THR 37 lone 7 75 - 9 - QB ALA 45 - H THR 37 lone 6 99 - 6 - HG LEU 70 - H THR 37 lone 6 75 - 8 - 2.1/9488=1 QB ALA 57 - H THR 37 lone 5 95 - 5 - 8261/4.1=1 HG2 LYS 31 - H THR 37 lone 3 68 - 4 - HG2 PRO 43 - H THR 37 lone 3 90 - 3 - Peak 6450 from nnoeabs.peaks (1.75, 7.82, 106.16 ppm; 3.27 A): 5 out of 8 assignments used, quality = 0.90: * HB3 LEU 36 + H THR 37 OK 70 100 - 70 - 4.6=35, 9157/3.0=13...(10) HB3 PRO 35 + H THR 37 OK 41 99 - 42 - 3.9/6447=13, 2.3/8268=11...(7) HB VAL 25 + H THR 37 OK 19 59 - 33 - 3.8/8267=10, 2.1/6456=9...(8) HG LEU 55 + H THR 37 OK 18 100 - 18 - 11012/4.1=3, 1020/3.6=2...(7) HB3 ARG 66 + H THR 37 OK 18 73 - 25 - 2043=4, 1.8/2033=4...(9) HG12 ILE 23 - H THR 37 poor 10 84 - 11 - 1020/3.6=2, 1028/4.6=1...(4) HB ILE 23 - H THR 37 lone 8 81 - 10 - 2.1/6452=2, 1020/3.6=2...(4) HB2 GLN 96 - H THR 37 lone 5 88 - 6 - 4.1/8267=1 Peak 6451 from nnoeabs.peaks (1.57, 7.82, 106.16 ppm; 4.19 A): 5 out of 14 assignments used, quality = 0.90: * HG LEU 36 + H THR 37 OK 71 100 - 71 - 3.0/1040=16, 2.1/1064=16...(10) HB2 ARG 66 + H THR 37 OK 35 88 - 40 - 1.8/2043=8, 2033=6...(10) HB3 LYS 58 + H THR 37 OK 20 98 - 21 - 8262/4.1=4, 1029/4.6=3...(6) HG13 ILE 67 + H THR 37 OK 18 73 - 25 - 2.1/9734=6, 1.8/10470=4...(6) QB ALA 62 + H THR 37 OK 18 99 - 18 - 9646=7, 10459/6838=2...(5) HB3 LEU 109 - H THR 37 OK 17 99 - 17 - 1.8/6449=3, 3013/4.6=2...(8) HB3 LYS 13 - H THR 37 OK 15 70 - 22 - 8797/9194=3, 3.0/6453=3...(9) HB2 LEU 55 - H THR 37 OK 14 61 - 23 - 8262/4.1=4, 3.0/6450=4...(7) HG LEU 109 - H THR 37 OK 11 75 - 15 - 3.0/6449=2, 2.1/9195=2...(7) HG LEU 12 - H THR 37 OK 11 61 - 18 - 2.1/9195=3, 3.7/6448=3...(8) HG13 ILE 77 - H THR 37 OK 11 100 - 11 - 1029/4.6=2, 1021/3.6=2...(5) HG3 ARG 44 - H THR 37 lone 6 100 - 6 - HG2 ARG 44 - H THR 37 lone 6 100 - 6 - HB3 LEU 83 - H THR 37 lone 6 99 - 6 - Peak 6452 from nnoeabs.peaks (0.79, 7.82, 106.16 ppm; 4.31 A): 4 out of 12 assignments used, quality = 0.93: * QD2 LEU 36 + H THR 37 OK 82 100 - 82 - 1056=20, 4.7/6447=18...(16) QD1 ILE 67 + H THR 37 OK 34 99 - 34 - 9734=8, 2.1/10470=4...(11) HB3 LEU 55 + H THR 37 OK 23 91 - 25 - 3.0/6450=4, 1022/3.6=3...(6) QG2 ILE 23 + H THR 37 OK 21 98 - 21 - 1022/3.6=3, 1038/4.6=3...(8) HG2 LYS 52 - H THR 37 OK 21 100 - 21 - 2.9/9432=3, 2.9/9427=2...(7) QG2 VAL 69 - H THR 37 OK 19 99 - 20 - 9802/9179=3, 9802/9179=2...(7) QD1 ILE 11 - H THR 37 OK 18 87 - 20 - 2.9/9195=3, 8063/9179=3...(9) QG2 ILE 28 - H THR 37 OK 13 99 - 13 - 1038/4.6=2, 1030/4.6=2...(4) QG2 ILE 90 - H THR 37 OK 13 99 - 13 - 1022/3.6=3, 1038/4.6=2...(5) QD1 ILE 23 - H THR 37 poor 10 65 - 15 - 2.1/6450=2, 1022/3.6=2...(5) QD2 LEU 109 - H THR 37 poor 9 65 - 14 - 3.1/6449=2, 3.1/6451=2...(7) QG1 VAL 29 - H THR 37 lone 3 61 - 4 - Peak 6453 from nnoeabs.peaks (1.15, 7.82, 106.16 ppm; 4.67 A): 3 out of 11 assignments used, quality = 0.95: * QD1 LEU 36 + H THR 37 OK 87 100 - 87 - 1058/3.6=22, 1064=21...(19) HG3 ARG 66 + H THR 37 OK 43 94 - 46 - 2061=8, 1.8/2052=7...(10) HG3 LYS 13 + H THR 37 OK 34 100 - 34 - 1023/3.6=6, 1031/4.6=4...(10) HG2 LYS 13 - H THR 37 OK 34 100 - 34 - 1023/3.6=6, 1031/4.6=4...(10) HD3 LYS 52 - H THR 37 OK 27 99 - 27 - 9432=6, 1.8/9427=3...(8) HB VAL 14 - H THR 37 OK 19 82 - 23 - 3.0/11137=7, 347/4.7=5...(7) HB2 LEU 12 - H THR 37 OK 18 75 - 24 - 3.0/6448=4, 3.1/9195=3...(8) HB2 LYS 98 - H THR 37 OK 13 100 - 13 - 8260/4.1=2, 3.5/9195=1 HG LEU 51 - H THR 37 OK 12 59 - 20 - 2.1/9195=4, 8260/4.1=4...(7) HD3 LYS 98 - H THR 37 poor 7 65 - 10 - 1.8/9195=2, 8260/4.1=1, 2061=1 QG2 THR 5 - H THR 37 lone 2 96 - 2 - Peak 6454 from nnoeabs.peaks (4.88, 7.82, 106.16 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 37 + H THR 37 OK 100 100 - 100 - 3.0=100 Peak 6455 from nnoeabs.peaks (4.59, 7.82, 106.16 ppm; 4.56 A): 1 out of 6 assignments used, quality = 1.00: * HB THR 37 + H THR 37 OK 100 100 - 100 - 3.9=100 HA PHE 41 - H THR 37 OK 18 90 - 20 - 3.0/6447=6, 3.6/6447=6...(6) HA ILE 11 - H THR 37 OK 17 90 - 19 - 1077/4.1=4, 3.2/9195=3...(7) HA ASN 71 - H THR 37 OK 14 100 - 13 - 1067/3.0=3, 9854/4.1=3...(4) HA THR 8 - H THR 37 lone 5 100 - 5 - 1077/4.1=1, 1067/3.0=1 HA ASP 18 - H THR 37 lone 4 61 - 7 - 3.0/9448=3 Peak 6456 from nnoeabs.peaks (1.00, 7.82, 106.16 ppm; 3.22 A): 2 out of 5 assignments used, quality = 0.84: * QG2 THR 37 + H THR 37 OK 76 100 - 76 - 4.1=49, 1076/3.0=26...(8) QG1 VAL 25 + H THR 37 OK 34 90 - 39 - 4.0/8267=9, 1068/3.0=5...(12) QG2 THR 33 - H THR 37 lone 6 92 - 6 - 6462/4.6=1 QG2 THR 74 - H THR 37 lone 3 68 - 5 - 1073/3.9=1 HB3 GLN 50 - H THR 37 lone 3 71 - 4 - 6462/4.6=1 Peak 6458 from nnoeabs.peaks (8.28, 8.28, 114.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 38 + H SER 38 OK 100 100 - 100 Peak 6459 from nnoeabs.peaks (7.82, 8.28, 114.78 ppm; 5.44 A): 1 out of 5 assignments used, quality = 1.00: * H THR 37 + H SER 38 OK 100 100 - 100 - 4.6=100 H ARG 66 - H SER 38 OK 21 98 - 21 - 1075/4.0=9, 1065/3.6=4...(6) HD22 ASN 71 - H SER 38 OK 10 79 - 13 - 4.4/6461=3, 6981/4.3=3...(4) HE22 GLN 49 - H SER 38 lone 9 97 - 9 - 1075/4.0=3, 1065/3.6=2 H ALA 47 - H SER 38 lone 4 59 - 8 - 2.9/6463=2, 1075/4.0=1 Peak 6460 from nnoeabs.peaks (4.88, 8.28, 114.78 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.92: * HA THR 37 + H SER 38 OK 92 100 - 92 - 3.6=82, 3.0/1074=21...(7) Peak 6461 from nnoeabs.peaks (4.59, 8.28, 114.78 ppm; 3.70 A): 2 out of 6 assignments used, quality = 0.87: * HB THR 37 + H SER 38 OK 86 100 - 86 - 4.3=62, 3.0/6460=31...(8) HA ASN 71 + H SER 38 OK 10 100 - 10 - 9854/4.0=2, 1067/3.6=2...(5) HA ILE 11 - H SER 38 lone 8 90 - 9 - 1077/4.0=3, 1067/3.6=2 HA PHE 41 - H SER 38 lone 6 90 - 7 - 1067/3.6=2, 1077/4.0=2 HA THR 8 - H SER 38 lone 4 100 - 4 - HA ASP 18 - H SER 38 lone 1 61 - 2 - Peak 6462 from nnoeabs.peaks (1.00, 8.28, 114.78 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.99: * QG2 THR 37 + H SER 38 OK 99 100 - 99 - 4.0=96, 2.1/1074=35...(10) HB3 GLN 50 - H SER 38 OK 18 71 - 26 - 3.0/6465=5, 4.6/10815=3...(10) QG1 VAL 25 - H SER 38 OK 17 90 - 19 - 6456/4.6=6, 1068/3.6=6 QG2 THR 33 - H SER 38 OK 13 92 - 14 - 940=2, 8221/3.0=2...(8) QG2 THR 74 - H SER 38 lone 5 68 - 8 - 2.1/6463=2, 1073/4.3=1 Peak 6463 from nnoeabs.peaks (4.24, 8.28, 114.78 ppm; 4.18 A): 1 out of 10 assignments used, quality = 1.00: * HA SER 38 + H SER 38 OK 100 100 - 100 - 3.0=100 HA ALA 24 - H SER 38 OK 25 98 - 26 - 8939/4.0=9, 6469/4.6=6...(5) HB THR 74 - H SER 38 OK 13 98 - 13 - 2339/4.3=5, 9183/4.0=2 HA ALA 47 - H SER 38 lone 9 98 - 9 - 9183/4.0=1, 1091/3.9=1 HA ILE 28 - H SER 38 lone 8 98 - 8 - 9056/4.0=2, 9182/4.3=1 HA VAL 29 - H SER 38 lone 8 100 - 8 - 9182/4.3=1, 9183/4.0=1 HA VAL 102 - H SER 38 lone 7 100 - 7 - 9183/4.0=1, 9182/4.3=1 HA LEU 109 - H SER 38 lone 5 92 - 6 - 9183/4.0=1 HA HIS 59 - H SER 38 lone 3 75 - 3 - 11081/4.6=1 HA3 GLY 106 - H SER 38 lone 2 100 - 2 - Peak 6464 from nnoeabs.peaks (3.49, 8.28, 114.78 ppm; 3.72 A): 1 out of 8 assignments used, quality = 0.96: * HB2 SER 38 + H SER 38 OK 96 100 - 96 - 3.9=86, 1.8/1090=39...(8) HA LEU 51 - H SER 38 OK 25 93 - 27 - 10427/4.0=6, 1082/3.0=5...(8) HA ARG 66 - H SER 38 poor 10 75 - 13 - 9185/4.0=3, 9190/4.3=2...(5) HA GLN 49 - H SER 38 lone 6 71 - 8 - 10427/4.0=2, 1082/3.0=1...(4) HA ALA 95 - H SER 38 lone 6 97 - 6 - 9185/4.0=1 HA PRO 43 - H SER 38 lone 4 82 - 5 - 1085=1 HB3 TRP 80 - H SER 38 lone 4 96 - 4 - HA VAL 76 - H SER 38 lone 2 73 - 2 - Peak 6465 from nnoeabs.peaks (3.70, 8.28, 114.78 ppm; 4.12 A): 1 out of 10 assignments used, quality = 1.00: * HB3 SER 38 + H SER 38 OK 100 100 - 100 - 3.9=100 HA GLN 50 - H SER 38 OK 29 100 - 30 - 1083/3.0=7, 6471/4.6=6...(9) HA LEU 55 - H SER 38 lone 9 100 - 9 - 9184/4.0=5, 1083/3.0=1 HB3 PHE 79 - H SER 38 poor 7 70 - 10 - 1083/3.0=2, 2.4/10815=2...(5) HA GLU 63 - H SER 38 lone 6 82 - 7 - 1962/4.6=3, 9184/4.0=2 HD2 PRO 35 - H SER 38 lone 5 100 - 5 - 9184/4.0=1, 1083/3.0=1 HA GLN 96 - H SER 38 lone 4 100 - 4 - 9184/4.0=2 HA LEU 83 - H SER 38 lone 4 97 - 4 - HA2 GLY 97 - H SER 38 lone 2 68 - 3 - HB2 SER 34 - H SER 38 lone 1 59 - 1 - Peak 6467 from nnoeabs.peaks (7.71, 7.71, 115.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 39 + H TYR 39 OK 100 100 - 100 Peak 6469 from nnoeabs.peaks (4.24, 7.71, 115.30 ppm; 3.73 A): 2 out of 10 assignments used, quality = 1.00: * HA SER 38 + H TYR 39 OK 100 100 - 100 - 3.6=100 HA ALA 24 + H TYR 39 OK 45 98 - 46 - ~9199=15, 8973/4.6=14...(8) HA ALA 47 - H TYR 39 lone 9 98 - 9 - 9221/4.6=3 HA VAL 102 - H TYR 39 lone 6 100 - 6 - 10741/4.5=1, 9221/4.6=1 HA ILE 28 - H TYR 39 lone 5 98 - 5 - 9221/4.6=2 HB THR 74 - H TYR 39 lone 5 98 - 5 - 6463/4.6=1 HA VAL 29 - H TYR 39 lone 4 100 - 4 - HA LEU 109 - H TYR 39 lone 3 92 - 3 - HA HIS 59 - H TYR 39 lone 3 75 - 4 - 11081=2 HA3 GLY 106 - H TYR 39 lone 2 100 - 1 - Peak 6470 from nnoeabs.peaks (3.49, 7.71, 115.30 ppm; 3.98 A): 2 out of 8 assignments used, quality = 0.89: * HB2 SER 38 + H TYR 39 OK 85 100 - 85 - 4.6=66, 1.8/1094=27...(4) HA LEU 51 + H TYR 39 OK 25 93 - 26 - 1082/3.6=5, 1439=4...(11) HA GLN 49 - H TYR 39 poor 9 71 - 13 - 3.6/6596=5, 3.0/6473=2...(4) HA ARG 66 - H TYR 39 lone 6 75 - 8 - 6464/4.6=1, 1082/3.6=1, 2030=1 HA ALA 95 - H TYR 39 lone 5 97 - 5 - 10133=1 HB3 TRP 80 - H TYR 39 lone 4 96 - 4 - HA PRO 43 - H TYR 39 lone 3 82 - 4 - HA VAL 76 - H TYR 39 lone 2 73 - 3 - Peak 6471 from nnoeabs.peaks (3.70, 7.71, 115.30 ppm; 3.71 A): 2 out of 10 assignments used, quality = 0.85: * HB3 SER 38 + H TYR 39 OK 77 100 - 78 - 4.6=54, 1091/3.6=23...(5) HA GLN 50 + H TYR 39 OK 35 100 - 35 - 1397=6, 3.0/6596=5...(11) HD2 PRO 35 - H TYR 39 lone 7 100 - 6 - 2.3/6473=1 HB3 PHE 79 - H TYR 39 lone 7 70 - 9 - 1083/3.6=2, 2510/4.6=1 HA LEU 55 - H TYR 39 lone 4 100 - 4 - HA LEU 83 - H TYR 39 lone 3 97 - 3 - HA GLN 96 - H TYR 39 lone 3 100 - 3 - HA GLU 63 - H TYR 39 lone 3 82 - 3 - HA2 GLY 97 - H TYR 39 lone 1 68 - 2 - HB2 SER 34 - H TYR 39 lone 1 59 - 1 - Peak 6472 from nnoeabs.peaks (4.52, 7.71, 115.30 ppm; 4.72 A): 1 out of 11 assignments used, quality = 1.00: * HA TYR 39 + H TYR 39 OK 100 100 - 100 - 3.0=100 HA ASN 68 - H TYR 39 OK 22 96 - 23 - 4.4/9781=3, 2146=3...(11) HA ALA 45 - H TYR 39 poor 10 98 - 10 - 1103/4.0=2, 10740/4.5=2...(5) HA ASP 65 - H TYR 39 poor 10 88 - 11 - 6480/4.6=3, 1103/4.0=1 HA TRP 60 - H TYR 39 lone 7 97 - 8 - 1103/4.0=2, 1110/4.0=1 HA LYS 88 - H TYR 39 lone 5 84 - 6 - 6480/4.6=1 HA GLN 89 - H TYR 39 lone 5 91 - 5 - HA GLN 19 - H TYR 39 lone 3 81 - 4 - HA PRO 100 - H TYR 39 lone 3 87 - 4 - HA ASP 18 - H TYR 39 lone 3 77 - 4 - HA SER 4 - H TYR 39 lone 3 71 - 4 - Peak 6473 from nnoeabs.peaks (2.03, 7.71, 115.30 ppm; 4.38 A): 2 out of 6 assignments used, quality = 1.00: * HB2 TYR 39 + H TYR 39 OK 100 100 - 100 - 4.0=100 HG3 GLN 50 + H TYR 39 OK 50 99 - 51 - 1438=8, 3.9/6471=7...(14) QE MET 92 - H TYR 39 OK 19 100 - 19 - 11027/4.0=8, 1097/3.0=3...(5) HB2 GLN 49 - H TYR 39 OK 12 84 - 14 - 4.3/6596=5, 3.0/6470=2...(4) HG2 PRO 35 - H TYR 39 poor 9 79 - 11 - 6481/4.6=3, 2.3/6471=2...(5) HG2 GLN 27 - H TYR 39 lone 2 61 - 3 - Peak 6474 from nnoeabs.peaks (2.51, 7.71, 115.30 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * HB3 TYR 39 + H TYR 39 OK 100 100 - 100 - 4.0=100 HB2 ASP 53 - H TYR 39 OK 15 79 - 20 - 1113/4.5=4, 1098/3.0=4...(6) HG3 GLN 86 - H TYR 39 lone 9 100 - 9 - 1098/3.0=2, 1105/4.0=2...(4) HG3 GLN 81 - H TYR 39 lone 8 98 - 8 - 1098/3.0=2, 1105/4.0=2...(4) HE3 LYS 13 - H TYR 39 lone 7 85 - 8 - 1098/3.0=2, 6482/4.6=2...(4) Peak 6475 from nnoeabs.peaks (6.60, 7.71, 115.30 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + H TYR 39 OK 100 100 - 100 - 4.5=100 Peak 6478 from nnoeabs.peaks (9.07, 9.07, 121.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + H PHE 40 OK 100 100 - 100 Peak 6479 from nnoeabs.peaks (7.71, 9.07, 121.99 ppm; 5.64 A): 1 out of 5 assignments used, quality = 1.00: * H TYR 39 + H PHE 40 OK 100 100 - 100 - 4.6=100 H LEU 51 - H PHE 40 OK 37 96 - 39 - 10748/4.5=7, 1102/4.6=6...(9) H VAL 69 - H PHE 40 OK 21 81 - 25 - 1095/3.6=4, 10748/4.5=3...(10) QD PHE 79 - H PHE 40 OK 14 85 - 16 - 1095/3.6=3, 10748/4.5=2...(7) HE3 TRP 16 - H PHE 40 lone 7 75 - 9 - 10748/4.5=1, 1095/3.6=1 Peak 6480 from nnoeabs.peaks (4.52, 9.07, 121.99 ppm; 2.93 A): 2 out of 11 assignments used, quality = 0.74: * HA TYR 39 + H PHE 40 OK 71 100 - 71 - 3.6=56, 3.7/6483=11...(8) HA ASP 65 + H PHE 40 OK 10 88 - 12 - 3.0/6486=2, 8854/3.0=2...(4) HA ASN 68 - H PHE 40 lone 6 96 - 6 - 6472/4.6=1 HA LYS 88 - H PHE 40 lone 4 84 - 5 - HA ALA 45 - H PHE 40 lone 3 98 - 3 - HA GLN 89 - H PHE 40 lone 3 91 - 3 - 3.6/8562=1 HA TRP 60 - H PHE 40 lone 2 97 - 3 - HA ASP 18 - H PHE 40 lone 3 77 - 3 - HA PRO 100 - H PHE 40 lone 1 87 - 1 - HA SER 4 - H PHE 40 lone 1 71 - 2 - HA GLN 19 - H PHE 40 lone 1 81 - 1 - Peak 6481 from nnoeabs.peaks (2.03, 9.07, 121.99 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.95: * HB2 TYR 39 + H PHE 40 OK 95 100 - 95 - 4.6=86, 3.0/1101=40...(5) HG3 GLN 50 - H PHE 40 OK 31 99 - 31 - 9388/4.5=8, 1097/3.6=7...(7) HG2 PRO 35 - H PHE 40 OK 21 79 - 27 - 3.8/6485=4, 2.3/9212=3...(11) QE MET 92 - H PHE 40 OK 18 100 - 18 - 11027/4.6=7, 1097/3.6=3...(5) HG2 GLN 27 - H PHE 40 lone 6 61 - 10 - 3.9/6485=3, 726/3.0=2, ~735=1 HB2 GLN 49 - H PHE 40 lone 5 84 - 6 - 6473/4.6=1, 1097/3.6=1 Peak 6482 from nnoeabs.peaks (2.51, 9.07, 121.99 ppm; 4.67 A): 1 out of 5 assignments used, quality = 1.00: * HB3 TYR 39 + H PHE 40 OK 100 100 - 100 - 4.6=100 HB2 ASP 53 - H PHE 40 OK 15 79 - 19 - 1113/4.6=5, 1098/3.6=5...(5) HE3 LYS 13 - H PHE 40 OK 13 85 - 16 - 8807/8145=6, 1098/3.6=3...(5) HG3 GLN 86 - H PHE 40 OK 11 100 - 11 - 1098/3.6=3, 5550/4.6=2...(4) HG3 GLN 81 - H PHE 40 OK 11 98 - 11 - 1098/3.6=2, 5550/4.6=2...(4) Peak 6483 from nnoeabs.peaks (6.60, 9.07, 121.99 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.95: * QD TYR 39 + H PHE 40 OK 95 100 - 95 - 4.6=86, 3.7/1101=33...(9) Peak 6485 from nnoeabs.peaks (5.03, 9.07, 121.99 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 40 + H PHE 40 OK 100 100 - 100 - 3.0=100 HA PRO 35 - H PHE 40 OK 22 94 - 23 - 1133/4.1=3, 5555/4.5=3...(9) HA LEU 17 - H PHE 40 OK 17 85 - 20 - 6494/4.7=3, 1133/4.1=2...(10) HA GLN 27 - H PHE 40 OK 14 100 - 14 - 1133/4.1=2, 5555/4.5=2...(6) Peak 6486 from nnoeabs.peaks (2.66, 9.07, 121.99 ppm; 3.89 A): 2 out of 8 assignments used, quality = 0.95: * HB2 PHE 40 + H PHE 40 OK 93 100 - 93 - 4.1=88, 2.5/10749=27...(8) HB3 PHE 10 + H PHE 40 OK 28 100 - 28 - 1118/3.0=6, 1134/4.1=4...(8) HB3 ASP 65 - H PHE 40 OK 26 99 - 26 - 1124=6, 1118/3.0=4...(7) HB2 ASP 82 - H PHE 40 OK 13 96 - 14 - 1124=3, 1118/3.0=3...(5) HG3 GLN 72 - H PHE 40 lone 5 79 - 6 - 5556/4.5=1 HE2 LYS 84 - H PHE 40 lone 4 71 - 6 - HB3 GLN 81 - H PHE 40 lone 3 71 - 5 - 3.0/6482=2 HB2 ASN 87 - H PHE 40 lone 2 79 - 3 - Peak 6487 from nnoeabs.peaks (3.40, 9.07, 121.99 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 40 + H PHE 40 OK 100 100 - 100 - 4.1=100 HA ILE 77 - H PHE 40 OK 27 100 - 27 - 1119/3.0=7, 5557/4.5=6...(8) HB3 TRP 48 - H PHE 40 OK 16 100 - 16 - 1119/3.0=4, 5557/4.5=3...(5) Peak 6488 from nnoeabs.peaks (7.13, 9.07, 121.99 ppm; 3.56 A): 2 out of 5 assignments used, quality = 0.79: * QD PHE 40 + H PHE 40 OK 72 100 - 72 - 4.5=49, 2.5/6486=15...(10) HZ PHE 40 + H PHE 40 OK 25 61 - 40 - 3.8/10749=17, 8.2=8...(9) H LYS 98 - H PHE 40 lone 9 92 - 10 - 1120/3.0=2, 1136/4.1=1...(4) HD2 HIS 59 - H PHE 40 lone 6 100 - 6 - 1120/3.0=1 HD1 TRP 16 - H PHE 40 lone 3 82 - 3 - Peak 6491 from nnoeabs.peaks (9.31, 9.07, 121.99 ppm; 4.85 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 41 + H PHE 40 OK 100 100 - 100 - 4.7=100 H TRP 42 - H PHE 40 OK 41 100 - 41 - 1123/3.0=9, 3.0/9225=9...(9) H LEU 36 - H PHE 40 OK 25 75 - 33 - 1123/3.0=6, 3.6/6485=5...(9) H ALA 62 - H PHE 40 OK 14 73 - 20 - 4.6/8562=4, 9653/4.1=3...(8) Peak 6492 from nnoeabs.peaks (9.31, 9.31, 123.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 41 + H PHE 41 OK 100 100 - 100 Peak 6493 from nnoeabs.peaks (9.07, 9.31, 123.27 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + H PHE 41 OK 100 100 - 100 - 4.7=100 Peak 6494 from nnoeabs.peaks (5.03, 9.31, 123.27 ppm; 3.19 A): 3 out of 4 assignments used, quality = 0.86: * HA PHE 40 + H PHE 41 OK 80 100 - 80 - 3.6=71, 3.0/6496=12...(7) HA LEU 17 + H PHE 41 OK 18 85 - 22 - 9228/4.5=4, 3.0/6503=3...(11) HA PRO 35 + H PHE 41 OK 13 94 - 14 - 6485/4.7=2, 1133/4.5=2...(8) HA GLN 27 - H PHE 41 lone 9 100 - 9 - 5555/4.6=1, 1133/4.5=1...(4) Peak 6495 from nnoeabs.peaks (2.66, 9.31, 123.27 ppm; 4.50 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PHE 40 + H PHE 41 OK 100 100 - 100 - 4.5=100 HB3 ASP 65 - H PHE 41 OK 25 99 - 26 - 1118/3.6=5, 1124/4.7=4...(7) HB3 PHE 10 - H PHE 41 OK 22 100 - 22 - 1118/3.6=6, 1134/4.5=5...(4) HB2 ASP 82 - H PHE 41 OK 14 96 - 14 - 1118/3.6=3, 1134/4.5=3...(5) HG3 GLN 72 - H PHE 41 lone 5 79 - 6 - 5556/4.6=2, 1118/3.6=1 HB3 GLN 81 - H PHE 41 lone 3 71 - 5 - HE2 LYS 84 - H PHE 41 lone 3 71 - 4 - HB2 ASN 87 - H PHE 41 lone 2 79 - 3 - Peak 6496 from nnoeabs.peaks (3.40, 9.31, 123.27 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.94: * HB3 PHE 40 + H PHE 41 OK 94 100 - 94 - 4.5=87, 3.0/6494=27...(7) HA ILE 77 - H PHE 41 OK 24 100 - 24 - 1119/3.6=6, 5557/4.6=5...(7) HB3 TRP 48 - H PHE 41 OK 13 100 - 13 - 1119/3.6=3, 5557/4.6=3...(4) Peak 6497 from nnoeabs.peaks (7.13, 9.31, 123.27 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.93: * QD PHE 40 + H PHE 41 OK 91 100 - 91 - 4.6=78, 2.5/6496=24...(9) HZ PHE 40 + H PHE 41 OK 18 61 - 30 - 5.8/6496=11, 7.2/6494=7...(8) H LYS 98 - H PHE 41 lone 8 92 - 8 - 1136/4.5=2, 6488/4.7=2...(4) HD2 HIS 59 - H PHE 41 lone 6 100 - 6 - 1120/3.6=1, 6488/4.7=1 HD1 TRP 16 - H PHE 41 lone 3 82 - 3 - Peak 6500 from nnoeabs.peaks (4.61, 9.31, 123.27 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 41 + H PHE 41 OK 100 100 - 100 - 3.0=100 HB THR 37 - H PHE 41 OK 16 90 - 18 - 10881/4.6=4, 3.9/6447=3...(8) HA ASN 71 - H PHE 41 lone 9 93 - 9 - 1149/4.0=2, 11054/4.5=1 HA THR 8 - H PHE 41 lone 8 92 - 9 - 10881/4.6=2, 1149/4.0=2...(4) Peak 6501 from nnoeabs.peaks (2.38, 9.31, 123.27 ppm; 3.92 A): 1 out of 10 assignments used, quality = 0.98: * HB2 PHE 41 + H PHE 41 OK 98 100 - 98 - 4.0=96, 1.8/6502=29...(6) HB3 LEU 17 - H PHE 41 OK 21 91 - 24 - 3.0/6494=5, 5568/4.5=5...(6) HG2 GLN 50 - H PHE 41 OK 13 100 - 13 - 9387/4.6=5, 3.0/9232=2 HG2 GLU 56 - H PHE 41 lone 6 100 - 6 - 5568/4.5=2, 1142/3.0=1...(4) HG3 GLN 19 - H PHE 41 lone 4 99 - 4 - HG2 GLU 75 - H PHE 41 lone 3 99 - 3 - HB2 PRO 100 - H PHE 41 lone 2 97 - 2 - HG2 GLU 54 - H PHE 41 lone 2 63 - 4 - HB2 GLN 81 - H PHE 41 lone 2 82 - 2 - HB2 GLU 101 - H PHE 41 lone 1 79 - 2 - Peak 6502 from nnoeabs.peaks (3.03, 9.31, 123.27 ppm; 3.65 A): 2 out of 6 assignments used, quality = 0.90: * HB3 PHE 41 + H PHE 41 OK 88 100 - 88 - 4.0=78, 2.5/6503=21...(6) HE3 LYS 58 + H PHE 41 OK 14 87 - 17 - 1143/3.0=3, 1151/4.0=2...(6) HB2 PHE 99 - H PHE 41 lone 6 100 - 6 - 1143/3.0=2, 1151/4.0=2 HB3 ASN 68 - H PHE 41 lone 6 87 - 7 - 1151/4.0=1, 1143/3.0=1 HB2 ASN 68 - H PHE 41 lone 6 87 - 7 - 1151/4.0=1, 1143/3.0=1 HB3 HIS 7 - H PHE 41 lone 5 96 - 5 - 1143/3.0=1, 1151/4.0=1 Peak 6503 from nnoeabs.peaks (6.90, 9.31, 123.27 ppm; 3.40 A): 2 out of 7 assignments used, quality = 0.72: * QD PHE 41 + H PHE 41 OK 67 100 - 67 - 4.5=42, 2.5/6502=19...(8) H LEU 17 + H PHE 41 OK 16 88 - 18 - 3.0/6494=4, 1152/4.0=3...(6) H ASP 65 - H PHE 41 lone 9 94 - 10 - 6847/4.5=2, 4.0/6495=2 H TRP 60 - H PHE 41 lone 7 92 - 7 - 4.6/6805=1, 1146/3.0=1 HH2 TRP 80 - H PHE 41 lone 4 88 - 5 - 1152/4.0=1 HZ PHE 99 - H PHE 41 lone 3 71 - 4 - HE22 GLN 19 - H PHE 41 lone 1 63 - 2 - Peak 6506 from nnoeabs.peaks (9.30, 9.31, 123.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: H PHE 41 + H PHE 41 OK 100 100 - 100 Reference assignment not found: H TRP 42 - H PHE 41 Peak 6507 from nnoeabs.peaks (9.30, 9.30, 125.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TRP 42 + H TRP 42 OK 100 100 - 100 H LEU 36 + H LEU 36 OK 69 69 - 100 Peak 6508 from nnoeabs.peaks (9.31, 9.30, 125.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H TRP 42 + H TRP 42 OK 100 100 - 100 H LEU 36 + H LEU 36 OK 58 58 - 100 Reference assignment not found: H PHE 41 - H TRP 42 Peak 6509 from nnoeabs.peaks (4.61, 9.30, 125.35 ppm; 3.42 A): 1 out of 8 assignments used, quality = 0.90: * HA PHE 41 + H TRP 42 OK 90 100 - 90 - 3.6=88, 3.0/1155=8...(6) HB THR 37 - H LEU 36 poor 9 72 - 13 - 3.9/6447=12 HB THR 37 - H TRP 42 poor 9 90 - 10 - 3.9/6447=3, 1149/4.6=2...(5) HA PHE 41 - H LEU 36 lone 7 86 - 8 - 1147=2, ~1017=1, 6455/4.6=1 HA ASN 71 - H TRP 42 lone 5 93 - 5 - HA THR 8 - H TRP 42 lone 4 92 - 4 - 1149/4.6=1 HA ASN 71 - H LEU 36 lone 1 76 - 2 - HA THR 8 - H LEU 36 lone 1 74 - 1 - Peak 6511 from nnoeabs.peaks (3.03, 9.30, 125.35 ppm; 5.64 A): 1 out of 12 assignments used, quality = 1.00: * HB3 PHE 41 + H TRP 42 OK 100 100 - 100 - 4.6=100 HE3 LYS 58 - H LEU 36 OK 31 69 - 46 - 8242/4.7=18, 9167/5.2=11...(7) HE3 LYS 58 - H TRP 42 OK 26 87 - 30 - 1143/3.6=6, 1151/4.6=5...(8) HB3 PHE 41 - H LEU 36 OK 22 86 - 25 - 8242/4.7=4, 9229/3.6=4...(9) HB2 PHE 99 - H TRP 42 OK 15 100 - 15 - 1143/3.6=4, 1151/4.6=3...(4) HB3 HIS 7 - H TRP 42 OK 12 96 - 12 - 5569/4.6=3, 1143/3.6=3...(4) HB3 ASN 68 - H TRP 42 OK 11 87 - 13 - 1143/3.6=2, 5569/4.6=2...(5) HB2 ASN 68 - H TRP 42 OK 11 87 - 13 - 1143/3.6=2, 5569/4.6=2...(5) HB2 ASN 68 - H LEU 36 OK 10 69 - 15 - 9165/4.7=4, 8242/4.7=4...(4) HB3 ASN 68 - H LEU 36 OK 10 69 - 15 - 9165/4.7=4, 8242/4.7=4...(4) HB2 PHE 99 - H LEU 36 lone 8 85 - 9 - 8242/4.7=3, 9165/4.7=2 HB3 HIS 7 - H LEU 36 lone 4 80 - 5 - Peak 6515 from nnoeabs.peaks (5.62, 9.30, 125.35 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: * HA TRP 42 + H TRP 42 OK 100 100 - 100 - 3.0=100 HA ALA 22 + H TRP 42 OK 59 98 - 60 - 8133/3.6=19, 8886=13...(13) HA TRP 42 - H LEU 36 lone 8 86 - 9 - ~1017=2, ~6439=2, 10780/4.0=2 HA ALA 22 - H LEU 36 lone 6 81 - 8 - 2.1/9236=1, 8886=1 Peak 6516 from nnoeabs.peaks (3.17, 9.30, 125.35 ppm; 3.86 A): 2 out of 16 assignments used, quality = 1.00: * HB2 TRP 42 + H TRP 42 OK 100 100 - 100 - 3.8=100 HB3 TRP 42 + H TRP 42 OK 100 100 - 100 - 3.8=100 HB3 ASP 46 - H TRP 42 poor 10 100 - 10 - 1167/3.0=2, 10715/6.2=2...(5) HA LYS 52 - H TRP 42 lone 5 95 - 5 - 1167/3.0=1 HB2 TRP 42 - H LEU 36 lone 4 86 - 5 - 3.0/6515=1 HB3 TRP 42 - H LEU 36 lone 4 86 - 5 - 3.0/6515=1 HB3 ASN 85 - H TRP 42 lone 4 95 - 4 - 4.0/11056=1 HB2 HIS 59 - H TRP 42 lone 3 99 - 3 - HB3 HIS 59 - H TRP 42 lone 3 98 - 3 - HA LYS 52 - H LEU 36 lone 3 78 - 4 - 1497/4.7=2, 1494/4.7=1 HB2 TRP 16 - H LEU 36 lone 3 54 - 5 - 3.0/6439=2, ~433=1, 423/3.0=1 HB3 ASP 46 - H LEU 36 lone 2 86 - 2 - HB2 TRP 16 - H TRP 42 lone 2 70 - 2 - HB3 ASN 85 - H LEU 36 lone 1 78 - 1 - HB2 HIS 59 - H LEU 36 lone 1 83 - 1 - HB3 HIS 59 - H LEU 36 lone 1 82 - 1 - Peak 6517 from nnoeabs.peaks (3.17, 9.30, 125.35 ppm; 3.86 A): 2 out of 16 assignments used, quality = 1.00: HB2 TRP 42 + H TRP 42 OK 100 100 - 100 - 3.8=100 * HB3 TRP 42 + H TRP 42 OK 100 100 - 100 - 3.8=100 HB3 ASP 46 - H TRP 42 poor 10 100 - 10 - 1167/3.0=2, 10715/6.2=2...(5) HA LYS 52 - H TRP 42 lone 5 96 - 5 - 1167/3.0=1 HB2 TRP 42 - H LEU 36 lone 4 86 - 5 - 3.0/6515=1 HB3 TRP 42 - H LEU 36 lone 4 86 - 5 - 3.0/6515=1 HB3 ASN 85 - H TRP 42 lone 4 94 - 4 - 4.0/11056=1 HB2 HIS 59 - H TRP 42 lone 3 99 - 3 - HA LYS 52 - H LEU 36 lone 3 79 - 4 - 1497/4.7=2, 1494/4.7=1 HB3 HIS 59 - H TRP 42 lone 3 98 - 3 - HB2 TRP 16 - H LEU 36 lone 3 55 - 5 - 3.0/6439=2, ~433=1, 423/3.0=1 HB3 ASP 46 - H LEU 36 lone 2 86 - 2 - HB2 TRP 16 - H TRP 42 lone 2 71 - 2 - HB3 ASN 85 - H LEU 36 lone 1 77 - 1 - HB2 HIS 59 - H LEU 36 lone 1 83 - 1 - HB3 HIS 59 - H LEU 36 lone 1 81 - 1 - Peak 6523 from nnoeabs.peaks (7.59, 7.59, 125.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 Peak 6524 from nnoeabs.peaks (3.52, 7.59, 125.96 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 43 + H ARG 44 OK 100 100 - 100 - 3.6=100 HD2 PRO 43 + H ARG 44 OK 65 97 - 67 - 1.8/6530=20, 4.6/9255=19...(10) HA GLU 56 - H ARG 44 OK 17 77 - 22 - 3.0/6528=3, 1248/4.8=3...(7) HA VAL 76 - H ARG 44 OK 13 100 - 13 - 1219/3.7=3, 1227/3.7=2...(4) HA THR 74 - H ARG 44 lone 8 77 - 10 - 8497/3.7=2, 1248/4.8=1...(4) HB2 SER 38 - H ARG 44 lone 4 82 - 4 - Peak 6526 from nnoeabs.peaks (1.64, 7.59, 125.96 ppm; 3.68 A): 2 out of 11 assignments used, quality = 1.00: * HB3 PRO 43 + H ARG 44 OK 99 100 - 99 - 3.7=99, 4.5/9255=14...(11) HB2 ARG 44 + H ARG 44 OK 86 92 - 94 - 3.9=84, 1.8/1269=21...(16) HD2 LYS 58 - H ARG 44 OK 25 92 - 27 - 3.0/10901=3, 3.0/6527=3...(13) HD3 LYS 31 - H ARG 44 OK 19 95 - 20 - 1221/3.7=2, 1253/3.0=2...(10) HD2 LYS 31 - H ARG 44 OK 19 95 - 20 - 1221/3.7=2, 1253/3.0=2...(10) HB2 LEU 70 - H ARG 44 poor 9 68 - 13 - 4.0/6939=4, 1.8/6528=2 HB3 LYS 31 - H ARG 44 poor 9 75 - 12 - 1228/3.7=2, 1227/3.6=2...(5) HB2 GLN 50 - H ARG 44 lone 8 96 - 8 - 6542/4.7=1 HB ILE 11 - H ARG 44 lone 5 99 - 5 - HB ILE 28 - H ARG 44 lone 4 91 - 5 - HB2 LEU 55 - H ARG 44 lone 3 63 - 4 - Peak 6527 from nnoeabs.peaks (1.48, 7.59, 125.96 ppm; 4.29 A): 2 out of 11 assignments used, quality = 0.95: * HG2 PRO 43 + H ARG 44 OK 90 100 - 90 - 4.8=73, 2.3/6530=19...(11) QB ALA 45 + H ARG 44 OK 46 98 - 47 - 2.9/6538=28, 9251/3.0=6...(8) HG3 LYS 58 - H ARG 44 OK 34 97 - 35 - 9251/3.0=5, 3.9/10901=4...(16) HB ILE 77 - H ARG 44 OK 23 93 - 25 - 2436/3.7=7, 1246/4.8=4...(7) HD3 LYS 13 - H ARG 44 OK 13 100 - 13 - 9251/3.0=2, 6549/4.7=2...(5) HD2 LYS 13 - H ARG 44 OK 13 100 - 13 - 9251/3.0=2, 6549/4.7=2...(5) HB2 LEU 36 - H ARG 44 poor 10 90 - 11 - 9251/3.0=2, 3.0/6535=1 HB2 LEU 109 - H ARG 44 lone 9 100 - 9 - 9251/3.0=1 HB3 LEU 51 - H ARG 44 lone 6 100 - 6 - HB3 LYS 84 - H ARG 44 lone 6 61 - 9 - 4.7/6538=4, 3.0/6531=1 QB ALA 57 - H ARG 44 lone 3 59 - 4 - Peak 6528 from nnoeabs.peaks (1.92, 7.59, 125.96 ppm; 3.79 A): 6 out of 14 assignments used, quality = 0.95: * HG3 PRO 43 + H ARG 44 OK 75 100 - 75 - 4.8=51, 2.3/6530=15...(10) HB3 ARG 44 + H ARG 44 OK 59 61 - 96 - 3.9=91, 4.1/6538=17...(14) HG3 PRO 35 + H ARG 44 OK 19 90 - 21 - 2.3/6531=5, 1015/3.0=4...(7) HB2 GLU 56 + H ARG 44 OK 17 98 - 18 - 1231/3.7=3, 11158/3.7=2...(5) HB3 LEU 70 + H ARG 44 OK 12 88 - 14 - 4.0/6939=4, 1.8/6532=2...(5) HG3 GLU 56 + H ARG 44 OK 12 82 - 14 - 1231/3.7=2, 4.0/6529=2...(5) HB3 GLN 89 - H ARG 44 lone 5 81 - 6 - 1.8/1269=2, ~1270=1, 3510/3.9=1 HB3 GLU 63 - H ARG 44 lone 4 95 - 4 - HB2 GLU 110 - H ARG 44 lone 2 73 - 3 - HG13 ILE 90 - H ARG 44 lone 2 81 - 2 - HB3 GLU 101 - H ARG 44 lone 1 91 - 2 - HB2 GLU 54 - H ARG 44 lone 1 75 - 2 - HG2 PRO 100 - H ARG 44 lone 1 65 - 1 - HG3 PRO 100 - H ARG 44 lone 1 65 - 1 - Peak 6529 from nnoeabs.peaks (3.53, 7.59, 125.96 ppm; 4.49 A): 2 out of 6 assignments used, quality = 0.99: HA PRO 43 + H ARG 44 OK 97 97 - 100 - 3.6=100 * HD2 PRO 43 + H ARG 44 OK 70 100 - 70 - 1.8/6530=22, 4.6/9255=21...(10) HA ILE 67 - H ARG 44 OK 29 70 - 41 - 3.0/2107=8, 3.2/2115=8...(7) HA GLU 56 - H ARG 44 OK 24 96 - 25 - 1248/4.8=3, 3.0/6528=3...(7) HA VAL 76 - H ARG 44 OK 14 99 - 14 - 1219/3.7=3, 1227/3.7=2...(4) HA THR 74 - H ARG 44 OK 12 96 - 12 - 8497/3.7=3, 1248/4.8=2...(4) Peak 6530 from nnoeabs.peaks (3.86, 7.59, 125.96 ppm; 4.40 A): 3 out of 9 assignments used, quality = 0.83: * HD3 PRO 43 + H ARG 44 OK 75 100 - 75 - 4.6/9255=20, 1210=18...(12) HA VAL 69 + H ARG 44 OK 25 100 - 25 - 3.0/6924=8, 3.6/6939=6...(6) HA GLN 81 + H ARG 44 OK 11 100 - 11 - 11173/4.8=3, 1217/3.6=2...(4) HB3 SER 107 - H ARG 44 lone 6 98 - 6 - 1249/4.8=1, 1217/3.6=1 HA GLU 94 - H ARG 44 lone 5 98 - 5 - HA3 GLY 32 - H ARG 44 lone 4 82 - 5 - 1217/3.6=1 HB3 SER 4 - H ARG 44 lone 3 100 - 3 - HB2 SER 107 - H ARG 44 lone 3 79 - 4 - HA ILE 61 - H ARG 44 lone 3 63 - 4 - Peak 6531 from nnoeabs.peaks (3.77, 7.59, 125.96 ppm; 3.43 A): 1 out of 8 assignments used, quality = 1.00: * HA ARG 44 + H ARG 44 OK 100 100 - 100 - 3.0=100 HD3 PRO 35 - H ARG 44 OK 21 94 - 23 - 1261/3.9=4, 1270/3.9=4...(12) HA TRP 80 - H ARG 44 lone 8 100 - 7 - 10004/3.7=1, 1261/3.9=1 HB2 PHE 79 - H ARG 44 lone 7 92 - 7 - 2501/3.6=2, 4.1/9994=1 HA LYS 84 - H ARG 44 lone 5 65 - 7 - 3.6/6538=3 HB3 TRP 16 - H ARG 44 lone 3 99 - 3 - HA3 GLY 97 - H ARG 44 lone 3 100 - 3 - HB2 SER 34 - H ARG 44 lone 2 77 - 3 - Peak 6532 from nnoeabs.peaks (1.62, 7.59, 125.96 ppm; 3.36 A): 2 out of 13 assignments used, quality = 0.97: * HB2 ARG 44 + H ARG 44 OK 83 100 - 83 - 3.9=64, 1.8/1269=18...(14) HB3 PRO 43 + H ARG 44 OK 80 92 - 87 - 3.7=75, 4.5/9255=11...(11) HG13 ILE 67 - H ARG 44 OK 25 88 - 29 - 2.1/2139=5, 3.0/2107=5...(8) HD2 LYS 58 - H ARG 44 OK 24 100 - 24 - 1253/3.0=3, 3.0/10901=3...(9) HD3 LYS 31 - H ARG 44 OK 17 100 - 17 - 1221/3.7=2, 1253/3.0=2...(7) HD2 LYS 31 - H ARG 44 OK 17 100 - 17 - 1221/3.7=2, 1253/3.0=2...(7) HB2 LEU 70 - H ARG 44 OK 11 96 - 12 - 4.0/6939=3, 1.8/6528=2 HB2 GLN 50 - H ARG 44 lone 7 100 - 7 - 6542/4.7=1 HB3 LYS 13 - H ARG 44 lone 6 91 - 6 - HB ILE 28 - H ARG 44 lone 4 100 - 4 - HB2 LEU 55 - H ARG 44 lone 4 95 - 4 - HB2 ARG 66 - H ARG 44 lone 4 73 - 6 - 4.7/6886=2 HB ILE 11 - H ARG 44 lone 4 99 - 4 - Peak 6533 from nnoeabs.peaks (1.89, 7.59, 125.96 ppm; 3.36 A): 5 out of 12 assignments used, quality = 0.93: * HB3 ARG 44 + H ARG 44 OK 82 100 - 82 - 3.9=63, 4.1/6538=13...(12) HG3 PRO 43 + H ARG 44 OK 38 61 - 62 - 4.8=35, 2.3/6530=11...(10) HG3 PRO 35 + H ARG 44 OK 19 96 - 20 - 2.3/6531=4, 1254/3.0=4...(6) HG3 GLU 56 + H ARG 44 OK 11 99 - 12 - 4.0/6529=1, 1734/3.6=1...(4) HB2 GLU 56 + H ARG 44 OK 10 84 - 12 - 3.0/6529=2, 1231/3.7=2...(5) HB2 GLN 89 - H ARG 44 lone 6 84 - 7 - 1269=2, 1270/3.0=2, 1263/3.9=1 HB VAL 103 - H ARG 44 lone 4 96 - 4 - HB3 GLN 96 - H ARG 44 lone 3 98 - 3 - HB2 GLU 110 - H ARG 44 lone 3 100 - 3 - HB VAL 76 - H ARG 44 lone 2 59 - 4 - 3.0/6524=1 HB2 LEU 17 - H ARG 44 lone 2 84 - 2 - HB3 LEU 12 - H ARG 44 lone 1 90 - 2 - Peak 6534 from nnoeabs.peaks (1.57, 7.59, 125.96 ppm; 3.49 A): 2 out of 14 assignments used, quality = 0.93: * HG2 ARG 44 + H ARG 44 OK 74 100 - 74 - 5.1=32, 2.9/1269=15...(17) HG3 ARG 44 + H ARG 44 OK 74 100 - 74 - 5.1=32, 2.9/1269=15...(17) HG13 ILE 67 - H ARG 44 OK 26 85 - 31 - 2.1/2139=6, 3.0/2107=5...(8) HB3 LYS 58 - H ARG 44 OK 15 92 - 16 - 3.0/6527=3, 4.8/10901=2...(8) HG13 ILE 77 - H ARG 44 OK 11 100 - 11 - 2460/3.7=4, 3.0/6527=2 HG LEU 36 - H ARG 44 lone 7 100 - 7 - HB2 LEU 70 - H ARG 44 lone 7 71 - 10 - 4.0/6939=4, 1.8/6528=2 HB2 ARG 66 - H ARG 44 lone 7 96 - 7 - 4.7/6886=3 HB3 LEU 83 - H ARG 44 lone 7 96 - 7 - 10552/3.7=2 HB3 LYS 13 - H ARG 44 lone 5 82 - 6 - 6544/4.7=1 HB3 LEU 109 - H ARG 44 lone 5 94 - 5 - QB ALA 62 - H ARG 44 lone 5 100 - 4 - HB2 LEU 55 - H ARG 44 lone 3 75 - 3 - HG LEU 109 - H ARG 44 lone 2 61 - 3 - Peak 6535 from nnoeabs.peaks (1.57, 7.59, 125.96 ppm; 3.49 A): 2 out of 14 assignments used, quality = 0.93: * HG3 ARG 44 + H ARG 44 OK 74 100 - 74 - 5.1=32, 2.9/1269=15...(17) HG2 ARG 44 + H ARG 44 OK 74 100 - 74 - 5.1=32, 2.9/1269=15...(17) HG13 ILE 67 - H ARG 44 OK 25 82 - 30 - 2.1/2139=6, 3.0/2107=5...(8) HB3 LYS 58 - H ARG 44 OK 15 94 - 16 - 3.0/6527=3, 4.8/10901=2...(8) HG13 ILE 77 - H ARG 44 OK 11 100 - 11 - 2460/3.7=4, 3.0/6527=2 HG LEU 36 - H ARG 44 lone 7 100 - 7 - HB3 LEU 83 - H ARG 44 lone 7 97 - 7 - 10552/3.7=2 HB2 ARG 66 - H ARG 44 lone 7 94 - 7 - 4.7/6886=3 HB2 LEU 70 - H ARG 44 lone 7 68 - 10 - 4.0/6939=4, 1.8/6528=2 HB3 LYS 13 - H ARG 44 lone 5 79 - 6 - 6544/4.7=1 HB3 LEU 109 - H ARG 44 lone 5 96 - 5 - QB ALA 62 - H ARG 44 lone 5 100 - 4 - HB2 LEU 55 - H ARG 44 lone 2 71 - 3 - HG LEU 109 - H ARG 44 lone 2 65 - 3 - Peak 6536 from nnoeabs.peaks (2.97, 7.59, 125.96 ppm; 4.69 A): 2 out of 14 assignments used, quality = 0.99: HD3 ARG 44 + H ARG 44 OK 90 100 - 90 - 6.0=47, 3.5/1269=21...(17) * HD2 ARG 44 + H ARG 44 OK 90 100 - 90 - 6.0=47, 3.5/1269=21...(17) HB3 ASN 68 - H ARG 44 OK 30 68 - 45 - 1.8/10901=10, 3.0/2140=6...(12) HB2 ASN 68 - H ARG 44 OK 30 68 - 45 - 1.8/10901=10, 3.0/2140=6...(12) HE3 LYS 58 - H ARG 44 OK 17 68 - 25 - 3.9/6527=4, 3.0/6532=4...(12) HE3 LYS 31 - H ARG 44 OK 16 82 - 19 - 3.0/6526=3, 3.0/6526=3...(9) HE2 LYS 31 - H ARG 44 OK 16 82 - 19 - 3.0/6526=3, 3.0/6526=3...(9) HB2 TRP 60 - H ARG 44 lone 5 100 - 5 - HB2 ASN 71 - H ARG 44 lone 5 88 - 5 - 9855/2115=1, 2148/2140=1 HE2 LYS 52 - H ARG 44 lone 3 88 - 4 - HB3 PHE 104 - H ARG 44 lone 3 71 - 4 - HB2 PHE 104 - H ARG 44 lone 3 68 - 4 - HB3 ASP 82 - H ARG 44 lone 3 81 - 3 - HB3 HIS 111 - H ARG 44 lone 2 92 - 2 - Peak 6537 from nnoeabs.peaks (2.97, 7.59, 125.96 ppm; 4.69 A): 2 out of 14 assignments used, quality = 0.99: * HD3 ARG 44 + H ARG 44 OK 90 100 - 90 - 6.0=47, 3.5/1269=21...(17) HD2 ARG 44 + H ARG 44 OK 90 100 - 90 - 6.0=47, 3.5/1269=21...(17) HB3 ASN 68 - H ARG 44 OK 31 70 - 45 - 1.8/10901=10, 3.0/2140=6...(12) HB2 ASN 68 - H ARG 44 OK 31 70 - 45 - 1.8/10901=10, 3.0/2140=6...(12) HE3 LYS 58 - H ARG 44 OK 17 70 - 25 - 3.9/6527=4, 3.0/6532=4...(12) HE3 LYS 31 - H ARG 44 OK 15 81 - 19 - 3.0/6526=3, 3.0/6526=3...(9) HE2 LYS 31 - H ARG 44 OK 15 81 - 19 - 3.0/6526=3, 3.0/6526=3...(9) HB2 TRP 60 - H ARG 44 lone 5 100 - 5 - HB2 ASN 71 - H ARG 44 lone 5 87 - 5 - 9855/2115=1, 2148/2140=1 HE2 LYS 52 - H ARG 44 lone 3 87 - 4 - HB3 PHE 104 - H ARG 44 lone 3 70 - 4 - HB2 PHE 104 - H ARG 44 lone 3 65 - 4 - HB3 ASP 82 - H ARG 44 lone 3 79 - 3 - HB3 HIS 111 - H ARG 44 lone 2 91 - 2 - Peak 6538 from nnoeabs.peaks (8.73, 7.59, 125.96 ppm; 3.99 A): 2 out of 2 assignments used, quality = 0.87: * H ALA 45 + H ARG 44 OK 84 100 - 85 - 4.7=63, 4.1/1269=14...(15) H ASN 85 + H ARG 44 OK 18 71 - 25 - 1259/3.0=5, 1268/3.9=4...(8) Peak 6539 from nnoeabs.peaks (8.73, 8.73, 120.28 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * H ALA 45 + H ALA 45 OK 100 100 - 100 H ASN 85 - H ASN 85 OK 21 21 - 100 Peak 6540 from nnoeabs.peaks (7.59, 8.73, 120.28 ppm; 3.78 A): 3 out of 12 assignments used, quality = 0.86: * H ARG 44 + H ALA 45 OK 78 100 - 79 - 4.7=54, 1269/4.1=12...(15) H ASN 68 + H ALA 45 OK 27 100 - 27 - 1260/4.1=5, 1251/3.6=5...(9) H GLN 86 + H ASN 85 OK 13 20 - 66 - 4.6=54, 7494/4.0=10...(6) H ARG 44 - H ASN 85 poor 9 36 - 26 - 6538=8, 3.0/1259=4...(8) H GLN 86 - H ALA 45 lone 5 70 - 7 - 7491=1, 1251/3.6=1 HD21 ASN 78 - H ASN 85 poor 5 23 - 21 - 3310/2.9=4, 3.5/3311=4...(8) H GLN 49 - H ALA 45 lone 3 87 - 4 - H ASN 68 - H ASN 85 lone 2 36 - 6 - 6905/4.6=1 HE21 GLN 19 - H ALA 45 lone 2 63 - 3 - HD21 ASN 78 - H ALA 45 lone 2 77 - 2 - H GLN 49 - H ASN 85 lone 1 27 - 3 - HE21 GLN 19 - H ASN 85 lone 0 18 - 1 - Peak 6541 from nnoeabs.peaks (3.77, 8.73, 120.28 ppm; 4.04 A): 1 out of 16 assignments used, quality = 1.00: * HA ARG 44 + H ALA 45 OK 100 100 - 100 - 3.6=100 HA LYS 84 - H ASN 85 OK 19 19 - 100 - 3.6=100 HD3 PRO 35 - H ALA 45 OK 17 94 - 18 - 1261/4.1=5, 1270/4.1=5...(5) HA ARG 44 - H ASN 85 OK 11 36 - 29 - 1259=7, 3.0/6538=5...(8) HA TRP 80 - H ALA 45 lone 6 100 - 6 - 1261/4.1=1, 1270/4.1=1 HB2 PHE 79 - H ALA 45 lone 4 92 - 4 - 6531/4.7=1 HB3 TRP 16 - H ALA 45 lone 4 99 - 4 - HA LYS 84 - H ALA 45 lone 4 65 - 5 - HA3 GLY 97 - H ALA 45 lone 3 100 - 3 - HB2 PHE 79 - H ASN 85 lone 3 30 - 10 - 2506/4.6=3, 3228/4.7=1...(4) HA TRP 80 - H ASN 85 lone 3 36 - 8 - 10006/4.6=4 HB2 SER 34 - H ALA 45 lone 2 77 - 2 - HB3 TRP 16 - H ASN 85 lone 1 35 - 4 - 437/4.6=2 HD3 PRO 35 - H ASN 85 lone 1 31 - 3 - HA3 GLY 97 - H ASN 85 lone 1 36 - 1 - HB2 SER 34 - H ASN 85 lone 0 23 - 1 - Peak 6542 from nnoeabs.peaks (1.62, 8.73, 120.28 ppm; 3.69 A): 3 out of 26 assignments used, quality = 0.95: * HB2 ARG 44 + H ALA 45 OK 85 100 - 85 - 4.1=71, 3.9/6538=17...(12) HB3 PRO 43 + H ALA 45 OK 51 92 - 56 - 3.7/6538=18, 4.5/8294=15...(14) HB2 GLN 50 + H ALA 45 OK 26 100 - 26 - 8293/2.9=8, ~9271=6...(6) HB3 LYS 13 - H ALA 45 OK 17 91 - 19 - 8293/2.9=4, 9272/3.0=3...(6) HD2 LYS 58 - H ALA 45 OK 14 100 - 14 - 1253/3.6=3, 1271/4.1=2...(4) HG13 ILE 67 - H ALA 45 poor 10 88 - 11 - 5.1/9740=3, 6532/4.7=2 HD2 LYS 31 - H ALA 45 lone 9 100 - 9 - 1253/3.6=2, 1271/4.1=1 HD3 LYS 31 - H ALA 45 lone 9 100 - 9 - 1253/3.6=2, 1271/4.1=1 HB2 ARG 44 - H ASN 85 poor 9 36 - 25 - 1268=5, 1.8/1277=4...(8) HB ILE 28 - H ALA 45 lone 9 100 - 9 - 8293/2.9=2, ~8295=2...(4) HB2 LEU 55 - H ALA 45 lone 5 95 - 5 - HB2 ARG 66 - H ALA 45 lone 5 73 - 6 - 4.7/9740=3 HB2 LEU 70 - H ALA 45 lone 4 96 - 5 - HB ILE 11 - H ALA 45 lone 4 99 - 4 - HB3 PRO 43 - H ASN 85 lone 2 30 - 8 - 3.7/6538=4, 4.5/9240=1 HD2 LYS 58 - H ASN 85 lone 1 36 - 2 - HB2 GLN 50 - H ASN 85 lone 1 36 - 2 - HB ILE 11 - H ASN 85 lone 1 34 - 2 - HD3 LYS 31 - H ASN 85 lone 1 36 - 2 - HD2 LYS 31 - H ASN 85 lone 1 36 - 2 - HG13 ILE 67 - H ASN 85 lone 1 28 - 2 - HB ILE 28 - H ASN 85 lone 0 36 - 1 - HB2 LEU 70 - H ASN 85 lone 0 32 - 1 - HB2 LEU 55 - H ASN 85 lone 0 31 - 1 - HB3 LYS 13 - H ASN 85 lone 0 29 - 1 - HB2 ARG 66 - H ASN 85 lone 0 21 - 1 - Peak 6543 from nnoeabs.peaks (1.89, 8.73, 120.28 ppm; 4.27 A): 1 out of 24 assignments used, quality = 1.00: * HB3 ARG 44 + H ALA 45 OK 100 100 - 100 - 4.1=100 HG3 PRO 43 - H ALA 45 OK 35 61 - 57 - 4.8/6538=18, 3.8/9267=10...(15) HG3 PRO 35 - H ALA 45 OK 17 96 - 18 - 1254/3.6=5, 1263/4.1=4...(5) HB3 ARG 44 - H ASN 85 OK 12 36 - 33 - 1.8/1268=7, 1277=7...(8) HG3 GLU 56 - H ALA 45 OK 12 99 - 12 - 1263/4.1=2, 6533/4.7=2...(5) HB2 GLN 89 - H ALA 45 poor 10 84 - 11 - 1277=3, 1263/4.1=2...(5) HB2 GLU 56 - H ALA 45 poor 9 84 - 11 - 3.0/9267=2, 6533/4.7=1...(5) HB VAL 103 - H ALA 45 lone 9 96 - 9 - 8531/4.6=2, 10713/2.9=2 HB3 GLN 96 - H ALA 45 lone 4 98 - 4 - HB2 GLU 110 - H ALA 45 lone 3 100 - 3 - HB2 LEU 17 - H ALA 45 lone 2 84 - 3 - HB3 LEU 12 - H ALA 45 lone 2 90 - 2 - HB VAL 76 - H ALA 45 lone 2 59 - 3 - HB3 GLN 96 - H ASN 85 lone 1 34 - 4 - 2651/5.6=3 HG3 PRO 43 - H ASN 85 lone 1 17 - 7 - 4.8/6538=4 HB VAL 103 - H ASN 85 lone 1 32 - 3 - HB3 LEU 12 - H ASN 85 lone 1 28 - 4 - 213/4.7=2 HB2 GLN 89 - H ASN 85 lone 1 26 - 4 - HG3 GLU 56 - H ASN 85 lone 1 34 - 2 - HB VAL 76 - H ASN 85 lone 1 16 - 5 - 2399/3.6=2 HG3 PRO 35 - H ASN 85 lone 1 32 - 2 - HB2 LEU 17 - H ASN 85 lone 1 26 - 3 - HB2 GLU 56 - H ASN 85 lone 0 26 - 2 - HB2 GLU 110 - H ASN 85 lone 0 36 - 1 - Peak 6544 from nnoeabs.peaks (1.57, 8.73, 120.28 ppm; 3.64 A): 3 out of 28 assignments used, quality = 0.79: * HG2 ARG 44 + H ALA 45 OK 51 100 - 51 - 5.1/6538=11, 1256/3.6=11...(10) HG3 ARG 44 + H ALA 45 OK 51 100 - 51 - 5.1/6538=11, 1256/3.6=11...(10) HB3 LYS 13 + H ALA 45 OK 13 82 - 16 - ~8298=2, 9272/3.0=2...(6) HG13 ILE 67 - H ALA 45 poor 9 85 - 10 - 5.1/9740=3, 6534/4.7=2 HG2 ARG 44 - H ASN 85 poor 8 36 - 22 - 2.9/1268=4, 2.9/1277=3...(8) HG3 ARG 44 - H ASN 85 poor 8 36 - 22 - 2.9/1268=4, 2.9/1277=3...(8) HB3 LYS 58 - H ALA 45 lone 7 92 - 8 - 1265/4.1=1, 1256/3.6=1 HB2 ARG 66 - H ALA 45 lone 7 96 - 7 - 4.7/9740=3 HG LEU 36 - H ALA 45 lone 6 100 - 6 - QB ALA 62 - H ALA 45 lone 6 100 - 5 - 2.9/9260=1, 9651/3.0=1 HG13 ILE 77 - H ALA 45 lone 5 100 - 4 - HB3 LEU 83 - H ASN 85 poor 4 32 - 14 - 4.2/7460=7, 10554/3.6=4...(4) HB3 LEU 109 - H ALA 45 lone 4 94 - 4 - HB3 LEU 83 - H ALA 45 lone 3 96 - 3 - HB2 LEU 55 - H ALA 45 lone 3 75 - 4 - HB2 LEU 70 - H ALA 45 lone 2 71 - 3 - HG LEU 109 - H ALA 45 lone 2 61 - 2 - HB3 LEU 109 - H ASN 85 lone 1 31 - 3 - 3017/4.7=2 HG13 ILE 77 - H ASN 85 lone 1 36 - 2 - HG13 ILE 67 - H ASN 85 lone 0 26 - 2 - HG LEU 36 - H ASN 85 lone 0 35 - 1 - HB3 LYS 58 - H ASN 85 lone 0 30 - 1 - HB2 ARG 66 - H ASN 85 lone 0 32 - 1 - QB ALA 62 - H ASN 85 lone 0 36 - 1 - HG LEU 109 - H ASN 85 lone 0 17 - 2 - HB3 LYS 13 - H ASN 85 lone 0 25 - 1 - HB2 LEU 55 - H ASN 85 lone 0 22 - 1 - HB2 LEU 70 - H ASN 85 lone 0 21 - 1 - Peak 6545 from nnoeabs.peaks (1.57, 8.73, 120.28 ppm; 3.64 A): 3 out of 28 assignments used, quality = 0.79: HG2 ARG 44 + H ALA 45 OK 51 100 - 51 - 5.1/6538=11, 1256/3.6=11...(10) * HG3 ARG 44 + H ALA 45 OK 51 100 - 51 - 5.1/6538=11, 1256/3.6=11...(10) HB3 LYS 13 + H ALA 45 OK 13 79 - 16 - ~8298=2, ~9266=2...(6) HG13 ILE 67 - H ALA 45 lone 8 82 - 10 - 5.1/9740=3, 6534/4.7=2 HG3 ARG 44 - H ASN 85 poor 8 36 - 22 - 2.9/1268=4, 2.9/1277=3...(8) HG2 ARG 44 - H ASN 85 poor 8 36 - 22 - 2.9/1268=4, 2.9/1277=3...(8) HB3 LYS 58 - H ALA 45 lone 7 94 - 8 - 1265/4.1=1, 1256/3.6=1 HB2 ARG 66 - H ALA 45 lone 7 94 - 7 - 4.7/9740=3 HG LEU 36 - H ALA 45 lone 6 100 - 6 - QB ALA 62 - H ALA 45 lone 6 100 - 5 - 2.9/9260=1, 9651/3.0=1 HB3 LEU 83 - H ASN 85 poor 5 33 - 14 - 4.2/7460=7, 10554/3.6=4...(4) HG13 ILE 77 - H ALA 45 lone 4 100 - 4 - HB3 LEU 109 - H ALA 45 lone 4 96 - 4 - HB3 LEU 83 - H ALA 45 lone 3 97 - 3 - HB2 LEU 55 - H ALA 45 lone 3 71 - 3 - HB2 LEU 70 - H ALA 45 lone 2 68 - 3 - HG LEU 109 - H ALA 45 lone 2 65 - 2 - HB3 LEU 109 - H ASN 85 lone 1 32 - 3 - 3017/4.7=2 HG13 ILE 77 - H ASN 85 lone 1 36 - 2 - HB3 LYS 58 - H ASN 85 lone 0 31 - 1 - HG LEU 36 - H ASN 85 lone 0 36 - 1 - HG LEU 109 - H ASN 85 lone 0 19 - 2 - HG13 ILE 67 - H ASN 85 lone 0 25 - 2 - HB2 ARG 66 - H ASN 85 lone 0 31 - 1 - QB ALA 62 - H ASN 85 lone 0 36 - 1 - HB3 LYS 13 - H ASN 85 lone 0 24 - 1 - HB2 LEU 55 - H ASN 85 lone 0 21 - 1 - HB2 LEU 70 - H ASN 85 lone 0 19 - 1 - Peak 6547 from nnoeabs.peaks (2.97, 8.73, 120.28 ppm; 5.16 A): 2 out of 28 assignments used, quality = 0.92: * HD3 ARG 44 + H ALA 45 OK 71 100 - 71 - 6.0/6538=19, 1313=18...(8) HD2 ARG 44 + H ALA 45 OK 71 100 - 71 - 6.0/6538=19, 1313=18...(8) HB3 ASN 68 - H ALA 45 OK 19 70 - 27 - 3.8/6540=7, 3.0/6548=5...(8) HB2 ASN 68 - H ALA 45 OK 19 70 - 27 - 3.8/6540=7, 3.0/6548=5...(8) HE3 LYS 58 - H ALA 45 OK 15 70 - 21 - 3.0/6542=2, 1267/4.1=2...(8) HD3 ARG 44 - H ASN 85 OK 14 36 - 38 - 3.5/1268=7, 1313=7...(8) HD2 ARG 44 - H ASN 85 OK 14 36 - 38 - 3.5/1268=7, 1313=7...(8) HE3 LYS 31 - H ALA 45 OK 11 81 - 13 - 1257/3.6=2, 1266/4.1=2...(6) HE2 LYS 31 - H ALA 45 OK 11 81 - 13 - 1257/3.6=2, 1266/4.1=2...(6) HB3 ASP 82 - H ASN 85 poor 10 24 - 41 - 3.0/10391=35...(3) HB2 TRP 60 - H ALA 45 lone 7 100 - 7 - HB2 ASN 71 - H ALA 45 lone 6 87 - 7 - 2255/3.0=1 HB3 ASP 82 - H ALA 45 lone 3 79 - 4 - 3.0/10391=1 HE2 LYS 52 - H ALA 45 lone 3 87 - 3 - HB3 PHE 104 - H ALA 45 lone 2 70 - 3 - HB2 PHE 104 - H ALA 45 lone 2 65 - 3 - HB3 HIS 111 - H ALA 45 lone 2 91 - 2 - HB3 PHE 104 - H ASN 85 lone 1 20 - 6 - 10382/10391=2 HB2 PHE 104 - H ASN 85 lone 1 19 - 6 - 10382/10391=2 HB2 ASN 68 - H ASN 85 lone 1 20 - 4 - HB3 ASN 68 - H ASN 85 lone 1 20 - 4 - HB2 TRP 60 - H ASN 85 lone 1 36 - 2 - HE3 LYS 58 - H ASN 85 lone 1 20 - 4 - HE3 LYS 31 - H ASN 85 lone 1 24 - 2 - HE2 LYS 31 - H ASN 85 lone 1 24 - 2 - HE2 LYS 52 - H ASN 85 lone 1 27 - 2 - HB2 ASN 71 - H ASN 85 lone 1 27 - 2 - HB3 HIS 111 - H ASN 85 lone 0 29 - 1 - Peak 6548 from nnoeabs.peaks (4.51, 8.73, 120.28 ppm; 3.57 A): 1 out of 22 assignments used, quality = 1.00: * HA ALA 45 + H ALA 45 OK 100 100 - 100 - 3.0=100 HA ASN 68 - H ALA 45 OK 16 100 - 16 - 3.0/6540=5, 2140/4.7=3...(4) HA TYR 39 - H ALA 45 lone 5 98 - 5 - 1319/2.9=1, ~9271=1 HA GLN 19 - H ALA 45 lone 4 96 - 4 - 1319/2.9=2, 6553/4.6=1 HA GLN 89 - H ALA 45 lone 4 99 - 4 - 3.0/1277=1 HA PRO 100 - H ALA 45 lone 3 98 - 3 - HA TRP 60 - H ALA 45 lone 3 100 - 3 - HA ASP 65 - H ALA 45 lone 2 68 - 3 - HA LYS 88 - H ALA 45 lone 2 97 - 2 - HA ALA 45 - H ASN 85 lone 2 36 - 4 - 1314=1, 2.1/1318=1 HA LYS 88 - H ASN 85 lone 1 33 - 4 - 3398/4.7=2 HA ASN 68 - H ASN 85 lone 1 36 - 3 - HA GLN 89 - H ASN 85 lone 1 35 - 2 - HA SER 4 - H ALA 45 lone 1 91 - 1 - HA SER 107 - H ALA 45 lone 1 75 - 1 - HA TRP 60 - H ASN 85 lone 0 36 - 1 - HA GLN 19 - H ASN 85 lone 0 32 - 1 - HA PRO 100 - H ASN 85 lone 0 34 - 1 - HA TYR 39 - H ASN 85 lone 0 34 - 1 - HA ASP 65 - H ASN 85 lone 0 19 - 1 - HA SER 4 - H ASN 85 lone 0 29 - 1 - HA SER 107 - H ASN 85 lone 0 22 - 1 - Peak 6549 from nnoeabs.peaks (1.47, 8.73, 120.28 ppm; 3.07 A): 1 out of 20 assignments used, quality = 1.00: * QB ALA 45 + H ALA 45 OK 100 100 - 100 - 2.9=100 HG2 PRO 43 - H ALA 45 OK 31 98 - 32 - 4.8/6538=9, 9251/3.6=5...(8) HD3 LYS 13 - H ALA 45 OK 11 99 - 11 - 1316/3.0=2, ~9270=2, 6554/4.6=1 HD2 LYS 13 - H ALA 45 OK 11 99 - 11 - 1316/3.0=2, ~9270=2, 6554/4.6=1 HG3 LYS 58 - H ALA 45 lone 9 100 - 9 - 9251/3.6=2, 6527/4.7=1 HB ILE 77 - H ALA 45 lone 4 100 - 4 - HB2 LEU 36 - H ALA 45 lone 4 99 - 4 - HB2 LEU 109 - H ALA 45 lone 3 99 - 3 - HB3 LEU 51 - H ALA 45 lone 2 96 - 2 - QB ALA 45 - H ASN 85 lone 2 36 - 4 - 1318=1 QB ALA 57 - H ALA 45 lone 1 82 - 1 - HG2 PRO 43 - H ASN 85 lone 1 34 - 4 - 4.8/6538=2 HB2 LEU 109 - H ASN 85 lone 1 35 - 2 - 3009/4.7=1 HB3 LEU 51 - H ASN 85 lone 1 32 - 2 - HB ILE 77 - H ASN 85 lone 1 35 - 2 - HG3 LYS 58 - H ASN 85 lone 1 36 - 1 - QB ALA 57 - H ASN 85 lone 0 25 - 1 - HB2 LEU 36 - H ASN 85 lone 0 34 - 1 - HD2 LYS 13 - H ASN 85 lone 0 34 - 1 - HD3 LYS 13 - H ASN 85 lone 0 34 - 1 - Peak 6550 from nnoeabs.peaks (8.51, 8.73, 120.28 ppm; 4.93 A): 1 out of 16 assignments used, quality = 1.00: * H ASP 46 + H ALA 45 OK 100 100 - 100 - 4.6=100 H ILE 67 - H ALA 45 OK 26 84 - 31 - 9740=11, 4.7/6540=6...(7) H ILE 28 - H ALA 45 OK 13 100 - 13 - 1321/2.9=4, ~8295=3...(4) H GLU 56 - H ALA 45 poor 10 75 - 13 - 3.0/9267=2, 1321/2.9=2...(5) H VAL 14 - H ALA 45 poor 10 77 - 12 - 1321/2.9=4, 1317/3.0=3 H SER 9 - H ALA 45 lone 5 100 - 4 - 1321/2.9=1, 1317/3.0=1 H ASP 46 - H ASN 85 lone 3 36 - 7 - 3.9/3318=1, 1332/4.0=1...(4) H THR 74 - H ALA 45 lone 2 59 - 4 - 3.0/9267=1 H ILE 67 - H ASN 85 lone 1 26 - 6 - 6887/4.6=2 H GLU 56 - H ASN 85 lone 1 22 - 5 - 6713/4.6=3 H THR 74 - H ASN 85 lone 1 16 - 7 - 7044/3.6=2, 7045/4.7=1 H HIS 7 - H ALA 45 lone 1 59 - 2 - H ILE 28 - H ASN 85 lone 1 36 - 2 - H SER 9 - H ASN 85 lone 1 35 - 2 - H VAL 14 - H ASN 85 lone 0 23 - 2 - H HIS 7 - H ASN 85 lone 0 16 - 2 - Peak 6551 from nnoeabs.peaks (8.51, 8.51, 117.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 46 + H ASP 46 OK 100 100 - 100 H ILE 67 + H ILE 67 OK 60 60 - 100 Peak 6553 from nnoeabs.peaks (4.51, 8.51, 117.72 ppm; 3.27 A): 6 out of 22 assignments used, quality = 0.92: * HA ALA 45 + H ASP 46 OK 84 100 - 84 - 3.6=77, 2.1/1321=22...(4) HA ASN 68 + H ILE 67 OK 24 79 - 30 - 3.0/6893=10, 9763/4.0=7...(6) HA TRP 60 + H ILE 67 OK 12 79 - 16 - 1872/3.0=4, 8436/4.0=2...(7) HA GLN 19 + H ASP 46 OK 12 96 - 13 - 3142/4.6=11, 1319/3.6=1 HA ALA 45 + H ILE 67 OK 11 79 - 14 - 1317=4, 2.1/1321=3, 3.0/9740=2 HA ASP 65 + H ILE 67 OK 10 46 - 22 - 3.6/6865=7, 3.0/6849=5...(5) HA ASN 68 - H ASP 46 lone 9 100 - 9 - 3.0/6893=2, 6548/4.6=1...(4) HA ASP 65 - H ASP 46 lone 4 68 - 6 - 3.6/6865=2, 3.0/6849=1 HA PRO 100 - H ASP 46 lone 4 98 - 4 - HA LYS 88 - H ILE 67 lone 4 74 - 5 - 3394/4.7=2 HA TRP 60 - H ASP 46 lone 3 100 - 3 - HA GLN 19 - H ILE 67 lone 2 72 - 3 - HA PRO 100 - H ILE 67 lone 2 75 - 3 - HA TYR 39 - H ASP 46 lone 2 98 - 2 - HA TYR 39 - H ILE 67 lone 2 75 - 3 - HA LYS 88 - H ASP 46 lone 2 97 - 2 - HA GLN 89 - H ILE 67 lone 2 77 - 2 - HA GLN 89 - H ASP 46 lone 1 99 - 1 - HA SER 4 - H ILE 67 lone 1 66 - 1 - HA SER 4 - H ASP 46 lone 1 91 - 1 - HA SER 107 - H ASP 46 lone 0 75 - 1 - HA SER 107 - H ILE 67 lone 0 53 - 1 - Peak 6554 from nnoeabs.peaks (1.47, 8.51, 117.72 ppm; 3.04 A): 3 out of 20 assignments used, quality = 0.86: * QB ALA 45 + H ASP 46 OK 76 100 - 76 - 3.6=61, 2.1/1317=20...(6) HD3 LYS 13 + H ASP 46 OK 23 99 - 23 - 3.0/6556=4, 297/3.0=3...(12) HD2 LYS 13 + H ASP 46 OK 23 99 - 23 - 3.0/6556=4, 297/3.0=3...(12) HB2 LEU 36 - H ILE 67 poor 10 76 - 13 - 1032/4.6=3, 1029/4.7=1...(4) HG3 LYS 58 - H ILE 67 poor 9 79 - 12 - 1.8/6876=1, 3.0/2124=1 QB ALA 45 - H ILE 67 poor 9 79 - 12 - 1321=4, 2.1/1317=3...(4) HG2 PRO 43 - H ASP 46 lone 9 98 - 9 - 6549/4.6=2, 1316/3.6=2...(4) QB ALA 57 - H ILE 67 poor 8 59 - 15 - 2.9/6733=5, 9534=3...(4) HB3 LEU 51 - H ILE 67 poor 8 72 - 11 - 1459/3.6=2, 9403/3.0=2...(4) HD2 LYS 13 - H ILE 67 lone 7 76 - 10 - 3.8/273=1, 3.0/6556=1 HD3 LYS 13 - H ILE 67 lone 7 76 - 10 - 3.8/273=1, 3.0/6556=1 HB2 LEU 36 - H ASP 46 lone 4 99 - 4 - HB ILE 77 - H ILE 67 lone 4 78 - 5 - HG2 PRO 43 - H ILE 67 lone 3 75 - 5 - 4.8/6886=1 HG3 LYS 58 - H ASP 46 lone 3 100 - 3 - HB ILE 77 - H ASP 46 lone 3 100 - 3 - HB3 LEU 51 - H ASP 46 lone 2 96 - 2 - QB ALA 57 - H ASP 46 lone 2 82 - 2 - HB2 LEU 109 - H ASP 46 lone 1 99 - 1 - HB2 LEU 109 - H ILE 67 lone 1 77 - 2 - Peak 6555 from nnoeabs.peaks (5.13, 8.51, 117.72 ppm; 3.93 A): 1 out of 10 assignments used, quality = 1.00: * HA ASP 46 + H ASP 46 OK 100 100 - 100 - 3.0=100 HA LYS 13 - H ASP 46 OK 39 88 - 45 - 251=5, 1328/3.9=5...(18) HA ASN 20 - H ASP 46 OK 18 90 - 20 - 1328/3.9=3, 1333/3.9=3...(11) HA ASP 46 - H ILE 67 OK 13 79 - 16 - 1322=2, 3.6/6560=2...(7) HA LYS 13 - H ILE 67 OK 12 64 - 19 - 251=3, 3.0/273=3...(6) HA VAL 25 - H ASP 46 poor 10 90 - 11 - 6561/4.6=2, 1328/3.9=1 HA PHE 99 - H ASP 46 poor 9 88 - 10 - 1328/3.9=1, 1333/3.9=1 HA VAL 25 - H ILE 67 lone 3 65 - 5 - 661/4.7=1 HA PHE 99 - H ILE 67 lone 2 64 - 4 - 10160/4.0=1 HA ASN 20 - H ILE 67 lone 1 65 - 2 - Peak 6556 from nnoeabs.peaks (2.58, 8.51, 117.72 ppm; 3.69 A): 3 out of 8 assignments used, quality = 0.94: * HB2 ASP 46 + H ASP 46 OK 90 100 - 90 - 3.9=85, 1.8/6557=17...(4) HE2 LYS 13 + H ASP 46 OK 30 99 - 31 - 1324/3.0=6, 9270/3.6=6...(11) HE2 LYS 13 + H ILE 67 OK 11 76 - 14 - 4.9/273=2, 321/4.7=2...(6) HB2 ASP 46 - H ILE 67 lone 8 79 - 10 - 1327=2, 1.8/1332=2...(4) HG3 GLU 75 - H ASP 46 lone 5 100 - 4 - HB3 ASP 53 - H ASP 46 lone 4 91 - 4 - HB3 ASP 53 - H ILE 67 lone 4 66 - 5 - 3.0/1599=2, 4.5/6690=2 HG3 GLU 75 - H ILE 67 lone 2 79 - 2 - Peak 6557 from nnoeabs.peaks (3.17, 8.51, 117.72 ppm; 3.75 A): 1 out of 16 assignments used, quality = 0.94: * HB3 ASP 46 + H ASP 46 OK 94 100 - 94 - 3.9=90, 1.8/6556=22...(5) HB3 TRP 42 - H ASP 46 OK 21 100 - 21 - 8300/3.6=6, 1325/3.0=4...(7) HB2 TRP 42 - H ASP 46 OK 21 100 - 21 - 8300/3.6=6, 1325/3.0=4...(7) HA LYS 52 - H ILE 67 OK 17 74 - 23 - 9420/3.6=3, ~9424=3...(10) HA LYS 52 - H ASP 46 lone 9 97 - 9 - 6563/4.6=2, 1325/3.0=2 HB3 ASP 46 - H ILE 67 lone 8 79 - 9 - 1332=2, 1.8/1327=2...(4) HB3 ASN 85 - H ASP 46 lone 7 92 - 8 - 1330/3.9=2, 1332=2, 1333/3.0=1 HB2 HIS 59 - H ASP 46 lone 3 98 - 3 - HB3 HIS 59 - H ASP 46 lone 3 96 - 3 - HB2 HIS 59 - H ILE 67 lone 2 74 - 3 - 4.6/6870=2 HB3 HIS 59 - H ILE 67 lone 2 73 - 3 - 4.6/6870=2 HB3 TRP 42 - H ILE 67 lone 2 79 - 3 - HB2 TRP 42 - H ILE 67 lone 2 79 - 3 - HB2 TRP 16 - H ASP 46 lone 2 75 - 2 - HB3 ASN 85 - H ILE 67 lone 1 68 - 2 - HB2 TRP 16 - H ILE 67 lone 1 53 - 2 - Peak 6558 from nnoeabs.peaks (7.86, 8.51, 117.72 ppm; 3.85 A): 2 out of 8 assignments used, quality = 0.91: * H ALA 47 + H ASP 46 OK 83 100 - 83 - 4.6=58, 1326/3.0=24...(8) H ARG 66 + H ILE 67 OK 47 60 - 79 - 4.6=57, 2043/4.7=9...(19) H ARG 66 - H ASP 46 OK 18 84 - 21 - 6865=3, 8301/3.6=2...(8) HE22 GLN 49 - H ILE 67 OK 15 61 - 24 - 2021/3.6=6, 2043/4.7=3...(8) H ALA 47 - H ILE 67 OK 13 79 - 16 - 6560=2, 6891/4.7=2...(6) HE22 GLN 49 - H ASP 46 OK 11 85 - 13 - 1331/3.9=4, 1326/3.0=3...(4) H THR 37 - H ILE 67 poor 8 40 - 21 - 2021/3.6=3, 2043/4.7=3...(7) H THR 37 - H ASP 46 lone 3 59 - 5 - 8301/3.6=1 Peak 6559 from nnoeabs.peaks (7.86, 7.86, 125.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 47 + H ALA 47 OK 100 100 - 100 Peak 6560 from nnoeabs.peaks (8.51, 7.86, 125.61 ppm; 5.05 A): 1 out of 8 assignments used, quality = 1.00: * H ASP 46 + H ALA 47 OK 100 100 - 100 - 4.6=100 H ILE 67 - H ALA 47 OK 22 84 - 26 - 4.7/6891=3, 6558=3...(10) H ILE 28 - H ALA 47 OK 20 100 - 20 - 3.0/6564=3, 4.7/9263=3...(7) H HIS 7 - H ALA 47 OK 20 59 - 34 - 4.0/3157=16, 4.0/3157=15 H VAL 14 - H ALA 47 OK 15 77 - 19 - 6129/3.6=7, 1327/4.6=4...(4) H GLU 56 - H ALA 47 OK 12 75 - 16 - 4.6/9287=3, 9512/2.9=2...(5) H SER 9 - H ALA 47 OK 11 100 - 11 - 4.6/9263=3, 1322/3.6=1 H THR 74 - H ALA 47 lone 5 59 - 9 - 7043/4.6=2, 7047/2.9=2 Peak 6561 from nnoeabs.peaks (5.13, 7.86, 125.61 ppm; 3.13 A): 3 out of 5 assignments used, quality = 0.83: * HA ASP 46 + H ALA 47 OK 78 100 - 78 - 3.6=68, 8312/2.9=9...(9) HA ASN 20 + H ALA 47 OK 13 90 - 15 - 1326=5, 3.0/9264=3...(6) HA VAL 25 + H ALA 47 OK 11 90 - 13 - 8312/2.9=3, 3.0/8971=3...(4) HA LYS 13 - H ALA 47 lone 8 88 - 9 - 1328/4.6=2, 6555/4.6=2 HA PHE 99 - H ALA 47 lone 4 88 - 5 - Peak 6563 from nnoeabs.peaks (3.17, 7.86, 125.61 ppm; 4.13 A): 3 out of 8 assignments used, quality = 0.98: * HB3 ASP 46 + H ALA 47 OK 87 100 - 88 - 4.6=73, 3.0/1326=27...(8) HB3 TRP 42 + H ALA 47 OK 56 100 - 56 - 3.0/9290=16...(13) HB2 TRP 42 + H ALA 47 OK 56 100 - 56 - 3.0/9290=16...(13) HA LYS 52 - H ALA 47 OK 27 97 - 28 - 8308/2.9=5, 1501/4.6=3...(11) HB3 ASN 85 - H ALA 47 OK 12 92 - 13 - 3.0/7421=6, 1330/4.6=2...(4) HB2 HIS 59 - H ALA 47 lone 9 98 - 9 - 8308/2.9=1, 3.0/6564=1 HB3 HIS 59 - H ALA 47 lone 9 96 - 9 - 8308/2.9=1, 3.0/6564=1 HB2 TRP 16 - H ALA 47 lone 2 75 - 3 - Peak 6564 from nnoeabs.peaks (4.23, 7.86, 125.61 ppm; 3.87 A): 1 out of 11 assignments used, quality = 1.00: * HA ALA 47 + H ALA 47 OK 100 100 - 100 - 2.9=100 HA ILE 28 - H ALA 47 OK 12 87 - 14 - 1344/2.9=3, 3.6/9263=2...(4) HA VAL 29 - H ALA 47 OK 12 100 - 12 - 1344/2.9=3, 3.0/9263=2, ~9282=1 HB THR 5 - H ALA 47 poor 8 59 - 14 - 3.0/7421=10, 4.6/9263=2 HA ALA 24 - H ALA 47 lone 7 85 - 8 - 3.6/8971=4, 1344/2.9=2 HA LEU 109 - H ALA 47 lone 6 73 - 9 - 1337=2, 1344/2.9=2 HA HIS 59 - H ALA 47 lone 6 93 - 6 - 1344/2.9=1 HB THR 74 - H ALA 47 lone 4 100 - 4 - HA VAL 102 - H ALA 47 lone 4 97 - 4 - 1344/2.9=1 HA SER 38 - H ALA 47 lone 4 98 - 4 - 1344/2.9=1 HA3 GLY 106 - H ALA 47 lone 1 100 - 1 - Peak 6565 from nnoeabs.peaks (1.43, 7.86, 125.61 ppm; 3.12 A): 1 out of 10 assignments used, quality = 1.00: * QB ALA 47 + H ALA 47 OK 100 100 - 100 - 2.9=100 HG13 ILE 11 - H ALA 47 OK 28 100 - 28 - ~8306=6, 1339/2.9=4...(11) HB3 LYS 52 - H ALA 47 OK 14 73 - 18 - ~10904=2, 4.7/7420=2...(10) HB ILE 77 - H ALA 47 OK 13 70 - 19 - ~8304=3, ~10904=2...(7) HG LEU 70 - H ALA 47 OK 12 100 - 12 - 9312/4.6=2, 5.0/9263=2...(5) HG2 LYS 31 - H ALA 47 OK 12 100 - 12 - 3.9/7421=4, 3.9/7420=2 HB2 LEU 36 - H ALA 47 lone 5 75 - 7 - QB ALA 57 - H ALA 47 lone 2 97 - 3 - HB2 LYS 88 - H ALA 47 lone 2 65 - 3 - HG3 LYS 58 - H ALA 47 lone 1 59 - 2 - Peak 6566 from nnoeabs.peaks (6.75, 6.75, 115.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 49 + HE21 GLN 49 OK 100 100 - 100 Peak 6567 from nnoeabs.peaks (3.46, 6.75, 115.43 ppm; 4.35 A): 2 out of 6 assignments used, quality = 0.94: * HA GLN 49 + HE21 GLN 49 OK 88 100 - 88 - 5.5=49, 4.0/6571=17...(15) HA ARG 66 + HE21 GLN 49 OK 53 100 - 53 - 2021/1.7=12, 1373/3.5=8...(13) HA LEU 51 - HE21 GLN 49 OK 27 97 - 28 - 6574/1.7=5, 1357/4.5=4...(9) HB3 TRP 80 - HE21 GLN 49 OK 17 94 - 18 - 4.2/11240=8, 6574/1.7=2...(6) HA ALA 95 - HE21 GLN 49 OK 13 93 - 14 - 6574/1.7=2, 1373/3.5=2...(5) HB2 SER 38 - HE21 GLN 49 lone 4 71 - 5 - Peak 6568 from nnoeabs.peaks (2.06, 6.75, 115.43 ppm; 4.69 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLN 49 + HE21 GLN 49 OK 100 100 - 100 - 4.5=100 HG3 GLN 50 - HE21 GLN 49 OK 24 95 - 26 - 1374/3.5=6, 1382/3.5=5...(6) HG2 PRO 35 - HE21 GLN 49 OK 23 100 - 23 - 6575/1.7=6, ~9139=5...(7) HG2 GLN 27 - HE21 GLN 49 OK 11 98 - 11 - 6575/1.7=3, 1374/3.5=2...(5) HB2 GLU 63 - HE21 GLN 49 poor 9 63 - 14 - ~1962=5, 6575/1.7=3...(4) QE MET 92 - HE21 GLN 49 lone 9 87 - 10 - 11027/3.5=3, 6575/1.7=2...(4) HB2 TYR 39 - HE21 GLN 49 lone 7 84 - 8 - 6575/1.7=1, 1374/3.5=1...(4) HG3 GLU 110 - HE21 GLN 49 lone 4 71 - 6 - 6575/1.7=1 Peak 6569 from nnoeabs.peaks (2.25, 6.75, 115.43 ppm; 3.38 A): 4 out of 14 assignments used, quality = 0.91: * HB3 GLN 49 + HE21 GLN 49 OK 81 100 - 81 - 4.5=43, 2.9/6571=14...(14) HB2 GLN 86 + HE21 GLN 49 OK 26 96 - 27 - 6576/1.7=4, 1375/3.5=3...(10) HB2 GLU 75 + HE21 GLN 49 OK 21 92 - 23 - 3.0/10496=3, 6576/1.7=3...(9) HB3 GLU 75 + HE21 GLN 49 OK 20 91 - 23 - 3.0/10496=3, 6576/1.7=3...(9) HB2 GLN 19 - HE21 GLN 49 OK 20 98 - 20 - 6576/1.7=3, ~3142=3...(7) HG2 GLN 86 - HE21 GLN 49 OK 16 68 - 24 - 1.8/3367=3, 3.5/7520=2...(10) HG2 GLN 89 - HE21 GLN 49 OK 14 100 - 14 - 6576/1.7=2, ~6576=1...(5) HG3 GLN 89 - HE21 GLN 49 OK 13 97 - 13 - 6576/1.7=2, ~6576=1...(4) HG3 GLU 54 - HE21 GLN 49 lone 7 99 - 7 - 9461/5.5=1, 6576/1.7=1 HB3 GLN 72 - HE21 GLN 49 lone 6 81 - 7 - 4.6/9363=2 HG2 GLN 96 - HE21 GLN 49 lone 4 96 - 4 - HG3 GLU 94 - HE21 GLN 49 lone 3 100 - 3 - HG2 GLU 101 - HE21 GLN 49 lone 3 73 - 4 - HG3 GLU 101 - HE21 GLN 49 lone 3 71 - 4 - Peak 6570 from nnoeabs.peaks (2.30, 6.75, 115.43 ppm; 3.20 A): 1 out of 14 assignments used, quality = 0.92: * HG2 GLN 49 + HE21 GLN 49 OK 92 100 - 92 - 3.5=77, 1379/1.7=20...(16) HG2 GLN 86 - HE21 GLN 49 OK 24 98 - 25 - 6577/1.7=4, 1.8/3367=3...(9) HB3 GLU 75 - HE21 GLN 49 OK 16 82 - 19 - 3.0/10496=3, 6577/1.7=3...(8) HB2 GLU 75 - HE21 GLN 49 OK 15 81 - 19 - 3.0/10496=3, 6577/1.7=2...(8) HB2 GLN 86 - HE21 GLN 49 OK 15 71 - 21 - 6577/1.7=2, 1.8/10951=2...(10) HB2 GLN 19 - HE21 GLN 49 OK 10 65 - 16 - ~3142=3, 3.0/6571=2...(4) HB3 GLN 72 - HE21 GLN 49 lone 6 92 - 7 - 4.6/9363=2 HG2 GLN 72 - HE21 GLN 49 lone 6 100 - 6 - HG3 GLU 101 - HE21 GLN 49 lone 5 96 - 5 - HG2 GLU 101 - HE21 GLN 49 lone 4 96 - 4 - HB2 ASP 26 - HE21 GLN 49 lone 4 88 - 4 - ~8977=1 HB3 ASP 26 - HE21 GLN 49 lone 3 81 - 4 - ~8977=1 HG3 GLU 54 - HE21 GLN 49 lone 2 63 - 4 - HG2 GLN 96 - HE21 GLN 49 lone 2 71 - 3 - Peak 6571 from nnoeabs.peaks (2.45, 6.75, 115.43 ppm; 3.40 A): 1 out of 8 assignments used, quality = 0.98: * HG3 GLN 49 + HE21 GLN 49 OK 98 100 - 98 - 3.5=93, 6578/1.7=19...(16) HE3 LYS 98 - HE21 GLN 49 OK 17 100 - 17 - 6578/1.7=4, ~6578=2...(6) HE2 LYS 98 - HE21 GLN 49 OK 17 99 - 17 - 6578/1.7=4, ~6578=2...(6) HG2 GLN 19 - HE21 GLN 49 OK 16 85 - 19 - 6578/1.7=4, 1386=2...(7) HB2 ASP 65 - HE21 GLN 49 OK 14 100 - 14 - 6578/1.7=3, 4.6/6572=2...(7) HB2 ASP 53 - HE21 GLN 49 OK 10 79 - 13 - 4.0/9363=6, 6578/1.7=2...(5) HB3 ASN 20 - HE21 GLN 49 lone 7 100 - 7 - 6578/1.7=1 HE3 LYS 13 - HE21 GLN 49 lone 5 71 - 7 - 6578/1.7=1 Peak 6572 from nnoeabs.peaks (7.83, 6.75, 115.43 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HE22 GLN 49 + HE21 GLN 49 OK 100 100 - 100 - 1.7=100 H ARG 66 - HE21 GLN 49 OK 17 100 - 17 - 1387/3.5=3, 1379/3.5=3...(7) H ALA 47 - HE21 GLN 49 lone 6 85 - 7 - 4.6/9363=1 H THR 37 - HE21 GLN 49 lone 3 97 - 3 - Peak 6573 from nnoeabs.peaks (7.83, 7.83, 115.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 49 + HE22 GLN 49 OK 100 100 - 100 Peak 6574 from nnoeabs.peaks (3.46, 7.83, 115.43 ppm; 4.43 A): 2 out of 6 assignments used, quality = 0.96: * HA GLN 49 + HE22 GLN 49 OK 89 100 - 89 - 5.5=52, 4.0/1379=20...(14) HA ARG 66 + HE22 GLN 49 OK 66 100 - 66 - 2021=13, 6567/1.7=10...(18) HA LEU 51 - HE22 GLN 49 OK 30 97 - 32 - 6567/1.7=5, 1357/4.5=4...(8) HA ALA 95 - HE22 GLN 49 OK 13 93 - 14 - 6567/1.7=3, 1373/3.5=2...(6) HB3 TRP 80 - HE22 GLN 49 OK 12 94 - 13 - 6567/1.7=3, 1373/3.5=2...(5) HB2 SER 38 - HE22 GLN 49 lone 5 71 - 7 - 3.9/6459=1 Peak 6575 from nnoeabs.peaks (2.06, 7.83, 115.43 ppm; 4.27 A): 1 out of 8 assignments used, quality = 0.98: * HB2 GLN 49 + HE22 GLN 49 OK 98 100 - 98 - 4.5=87, 2.9/1379=24...(15) HG2 PRO 35 - HE22 GLN 49 OK 23 100 - 23 - 2.3/9139=6, 6568/1.7=4...(6) HG3 GLN 50 - HE22 GLN 49 OK 22 95 - 24 - 1374/3.5=5, 1382/3.5=5...(6) HB2 GLU 63 - HE22 GLN 49 OK 13 63 - 21 - 3.0/1962=6, 4.4/6838=4...(5) HG2 GLN 27 - HE22 GLN 49 OK 12 98 - 12 - 6568/1.7=2, 1374/3.5=2...(4) QE MET 92 - HE22 GLN 49 lone 8 87 - 9 - 11027/3.5=3, 6568/1.7=2 HB2 TYR 39 - HE22 GLN 49 lone 6 84 - 7 - 6568/1.7=1, 1374/3.5=1...(4) HG3 GLU 110 - HE22 GLN 49 lone 4 71 - 6 - Peak 6576 from nnoeabs.peaks (2.25, 7.83, 115.43 ppm; 3.31 A): 8 out of 14 assignments used, quality = 0.93: * HB3 GLN 49 + HE22 GLN 49 OK 76 100 - 76 - 4.5=41, 2.9/1379=16...(11) HB2 GLN 86 + HE22 GLN 49 OK 22 96 - 24 - 6569/1.7=4, 1375/3.5=3...(9) HB2 GLN 19 + HE22 GLN 49 OK 19 98 - 19 - 3.0/3142=4, 6569/1.7=3...(7) HB2 GLU 75 + HE22 GLN 49 OK 18 92 - 19 - 6569/1.7=3, 1375/3.5=2...(7) HB3 GLU 75 + HE22 GLN 49 OK 17 91 - 19 - 6569/1.7=3, 1375/3.5=2...(7) HG2 GLN 86 + HE22 GLN 49 OK 13 68 - 19 - 6569/1.7=2, ~3367=2...(8) HG2 GLN 89 + HE22 GLN 49 OK 12 100 - 12 - 6569/1.7=2, 1375/3.5=1...(4) HG3 GLN 89 + HE22 GLN 49 OK 12 97 - 13 - 6569/1.7=2, ~6569=1...(4) HG3 GLU 54 - HE22 GLN 49 lone 6 99 - 7 - 9461/5.5=1, 6569/1.7=1 HB3 GLN 72 - HE22 GLN 49 lone 4 81 - 5 - HG2 GLN 96 - HE22 GLN 49 lone 3 96 - 3 - HG3 GLU 94 - HE22 GLN 49 lone 3 100 - 3 - HG2 GLU 101 - HE22 GLN 49 lone 3 73 - 4 - HG3 GLU 101 - HE22 GLN 49 lone 3 71 - 4 - Peak 6577 from nnoeabs.peaks (2.30, 7.83, 115.43 ppm; 3.14 A): 5 out of 14 assignments used, quality = 0.94: * HG2 GLN 49 + HE22 GLN 49 OK 89 100 - 89 - 3.5=73, 1.8/6578=17...(15) HG2 GLN 86 + HE22 GLN 49 OK 20 98 - 21 - 6570/1.7=4, ~3367=2...(8) HB3 GLU 75 + HE22 GLN 49 OK 13 82 - 17 - 6570/1.7=3, ~10496=2...(7) HB2 GLU 75 + HE22 GLN 49 OK 13 81 - 16 - 6570/1.7=3, ~10496=2...(7) HB2 GLN 86 + HE22 GLN 49 OK 13 71 - 18 - 6570/1.7=2, ~10951=2...(9) HB2 GLN 19 - HE22 GLN 49 poor 10 65 - 15 - 3.0/3142=3, 3.0/6578=2...(4) HG2 GLN 72 - HE22 GLN 49 lone 5 100 - 5 - HB3 GLN 72 - HE22 GLN 49 lone 5 92 - 5 - 6570/1.7=1 HG3 GLU 101 - HE22 GLN 49 lone 4 96 - 4 - HG2 GLU 101 - HE22 GLN 49 lone 4 96 - 4 - HB2 ASP 26 - HE22 GLN 49 lone 4 88 - 4 - 3.0/8977=2 HB3 ASP 26 - HE22 GLN 49 lone 4 81 - 4 - 3.0/8977=2 HG3 GLU 54 - HE22 GLN 49 lone 2 63 - 4 - HG2 GLN 96 - HE22 GLN 49 lone 2 71 - 2 - Peak 6578 from nnoeabs.peaks (2.45, 7.83, 115.43 ppm; 3.25 A): 1 out of 8 assignments used, quality = 0.93: * HG3 GLN 49 + HE22 GLN 49 OK 93 100 - 93 - 3.5=81, 1.8/1379=20...(15) HE3 LYS 98 - HE22 GLN 49 OK 18 100 - 18 - 6571/1.7=3, 2015=2...(7) HE2 LYS 98 - HE22 GLN 49 OK 18 99 - 18 - 6571/1.7=3, 2015=2...(7) HG2 GLN 19 - HE22 GLN 49 OK 17 85 - 21 - 6571/1.7=3, 3.8/3142=3...(8) HB2 ASP 65 - HE22 GLN 49 OK 17 100 - 17 - 6571/1.7=3, 2015=2...(8) HB2 ASP 53 - HE22 GLN 49 poor 8 79 - 10 - 4.0/9448=3, 6571/1.7=2...(5) HB3 ASN 20 - HE22 GLN 49 lone 7 100 - 7 - 6571/1.7=1 HE3 LYS 13 - HE22 GLN 49 lone 5 71 - 7 - Peak 6579 from nnoeabs.peaks (6.75, 7.83, 115.43 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HE21 GLN 49 + HE22 GLN 49 OK 100 100 - 100 - 1.7=100 HE21 GLN 86 - HE22 GLN 49 lone 8 98 - 8 - 1378/3.5=2, 1386/3.5=1...(4) HD22 ASN 78 - HE22 GLN 49 lone 7 100 - 7 - 1378/3.5=1, 1386/3.5=1, ~7126=1 HE21 GLN 89 - HE22 GLN 49 lone 5 99 - 5 - Peak 6580 from nnoeabs.peaks (8.05, 8.05, 116.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + H GLN 50 OK 100 100 - 100 Peak 6581 from nnoeabs.peaks (4.23, 8.05, 116.44 ppm; 3.96 A): 4 out of 11 assignments used, quality = 0.70: * HA ALA 47 + H GLN 50 OK 40 100 - 40 - 1340=16, 3.6/9382=6...(9) HA SER 38 + H GLN 50 OK 34 98 - 35 - 1083/3.0=6, 3.6/6596=5...(12) HA ILE 28 + H GLN 50 OK 13 87 - 15 - 1411/4.0=2, 10414/4.9=2...(7) HA VAL 29 + H GLN 50 OK 13 100 - 13 - 1411/4.0=2, 10415/4.9=2...(6) HB THR 74 - H GLN 50 lone 10 100 - 9 - 9929/4.9=1, 6615/4.6=1 HA LEU 109 - H GLN 50 poor 9 73 - 12 - 1340=3, 6615/4.6=1...(4) HA VAL 102 - H GLN 50 lone 7 97 - 7 - HA HIS 59 - H GLN 50 lone 7 93 - 7 - 11081/4.6=2, 4.5/9383=2 HA ALA 24 - H GLN 50 lone 7 85 - 8 - 8966/9383=1, 8939/4.0=1 HA3 GLY 106 - H GLN 50 lone 2 100 - 2 - HB THR 5 - H GLN 50 lone 1 59 - 1 - Peak 6582 from nnoeabs.peaks (3.46, 8.05, 116.44 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 49 + H GLN 50 OK 100 100 - 100 - 3.6=100 HA LEU 51 + H GLN 50 OK 50 97 - 51 - 2.9/6617=18, 3.6/6635=16...(9) HA ARG 66 - H GLN 50 OK 29 100 - 29 - 2030/4.6=6, 1365/4.3=6...(7) HB2 SER 38 - H GLN 50 OK 20 71 - 28 - 3.0/6581=7, 1.8/6589=5...(6) HA ALA 95 - H GLN 50 OK 14 93 - 14 - 10133/4.6=4, 1365/4.3=2...(5) HB3 TRP 80 - H GLN 50 lone 9 94 - 10 - 8608/4.6=2, 1365/4.3=1...(4) Peak 6583 from nnoeabs.peaks (2.06, 8.05, 116.44 ppm; 3.25 A): 4 out of 8 assignments used, quality = 0.93: HG3 GLN 50 + H GLN 50 OK 69 95 - 73 - 4.9=29, 1.8/1421=21...(12) * HB2 GLN 49 + H GLN 50 OK 67 100 - 67 - 4.3=44, 1.8/6584=11...(10) HG2 PRO 35 + H GLN 50 OK 18 100 - 18 - 1394/3.0=3, 2.3/6589=3...(7) HB2 TYR 39 + H GLN 50 OK 15 84 - 18 - 4.0/6596=3, 1394/3.0=3...(8) QE MET 92 - H GLN 50 lone 6 87 - 6 - 11028/4.9=1, 1394/3.0=1 HG2 GLN 27 - H GLN 50 lone 5 98 - 5 - HB2 GLU 63 - H GLN 50 lone 2 63 - 3 - HG3 GLU 110 - H GLN 50 lone 1 71 - 2 - Peak 6584 from nnoeabs.peaks (2.25, 8.05, 116.44 ppm; 3.65 A): 6 out of 14 assignments used, quality = 0.93: * HB3 GLN 49 + H GLN 50 OK 81 100 - 81 - 4.3=62, 1.8/1364=20...(8) HB2 GLN 86 + H GLN 50 OK 26 96 - 27 - 4.6/6597=9, 4.0/8320=4...(5) HG2 GLN 86 + H GLN 50 OK 15 68 - 22 - 4.9/6597=8, 5.0/8320=3...(8) HB2 GLU 75 + H GLN 50 OK 15 92 - 16 - 3.0/6592=3, ~1400=2...(7) HB3 GLU 75 + H GLN 50 OK 15 91 - 16 - 3.0/6592=3, ~1400=2...(7) HB2 GLN 19 + H GLN 50 OK 13 98 - 14 - 3.0/6592=3, 3.0/6586=3...(5) HG3 GLU 54 - H GLN 50 lone 9 99 - 9 - 9461/3.6=2, 9367/4.6=1 HG2 GLN 89 - H GLN 50 lone 8 100 - 8 - 4.9/7566=2 HG3 GLN 89 - H GLN 50 lone 7 97 - 8 - 4.9/7566=2 HG2 GLN 96 - H GLN 50 lone 6 96 - 6 - HG3 GLU 94 - H GLN 50 lone 5 100 - 5 - HB3 GLN 72 - H GLN 50 lone 4 81 - 5 - 4.6/9382=1 HG2 GLU 101 - H GLN 50 lone 2 73 - 3 - HG3 GLU 101 - H GLN 50 lone 2 71 - 3 - Peak 6585 from nnoeabs.peaks (2.30, 8.05, 116.44 ppm; 4.08 A): 5 out of 14 assignments used, quality = 0.86: * HG2 GLN 49 + H GLN 50 OK 63 100 - 63 - 2.9/1364=20, 1.8/6586=17...(8) HG2 GLN 86 + H GLN 50 OK 31 98 - 32 - 4.9/6597=11, 5.0/8320=4...(8) HB2 GLN 86 + H GLN 50 OK 21 71 - 30 - 4.6/6597=12, 4.0/8320=5...(8) HB3 GLU 75 + H GLN 50 OK 16 82 - 20 - 3.0/6592=4, ~1400=3...(7) HB2 GLU 75 + H GLN 50 OK 16 81 - 19 - 3.0/6592=4, ~1400=3...(7) HB2 GLN 19 - H GLN 50 poor 10 65 - 15 - 3.0/6586=3, 3.0/6592=3...(6) HB3 GLN 72 - H GLN 50 lone 6 92 - 7 - 4.6/9382=1 HG2 GLN 72 - H GLN 50 lone 6 100 - 6 - HG2 GLN 96 - H GLN 50 lone 5 71 - 8 - HG3 GLU 54 - H GLN 50 lone 5 63 - 8 - 9461/3.6=2 HG3 GLU 101 - H GLN 50 lone 5 96 - 5 - HG2 GLU 101 - H GLN 50 lone 5 96 - 5 - HB2 ASP 26 - H GLN 50 lone 4 88 - 4 - HB3 ASP 26 - H GLN 50 lone 4 81 - 4 - Peak 6586 from nnoeabs.peaks (2.45, 8.05, 116.44 ppm; 3.70 A): 5 out of 8 assignments used, quality = 0.80: * HG3 GLN 49 + H GLN 50 OK 59 100 - 59 - 2.9/1364=16, 1388=15...(9) HB2 ASP 53 + H GLN 50 OK 24 79 - 30 - ~1400=10, ~1608=7...(7) HG2 GLN 19 + H GLN 50 OK 15 85 - 18 - 1.8/6592=4, 1388=3...(8) HE3 LYS 98 + H GLN 50 OK 14 100 - 14 - 10701/4.6=3, 1361/4.3=2...(6) HE2 LYS 98 + H GLN 50 OK 14 99 - 14 - 10701/4.6=2, 1361/4.3=2...(6) HB2 ASP 65 - H GLN 50 lone 7 100 - 7 - 1361/4.3=2, 1369/4.3=1...(4) HE3 LYS 13 - H GLN 50 lone 7 71 - 9 - ~1400=2, 1399/3.0=1...(4) HB3 ASN 20 - H GLN 50 lone 4 100 - 4 - 1369/4.3=1 Peak 6589 from nnoeabs.peaks (3.70, 8.05, 116.44 ppm; 3.48 A): 1 out of 9 assignments used, quality = 1.00: * HA GLN 50 + H GLN 50 OK 100 100 - 100 - 3.0=100 HB3 SER 38 - H GLN 50 OK 25 100 - 25 - 3.0/6581=5, 1094/4.6=4...(9) HA LEU 83 - H GLN 50 OK 23 98 - 24 - 11197=7, 3.8/10594=4...(6) HD2 PRO 35 - H GLN 50 OK 20 100 - 20 - 2.3/6583=3, 1413/4.0=2...(8) HA LEU 55 - H GLN 50 OK 14 99 - 14 - 3.0/6590=2, 1413/4.0=1...(5) HB3 PHE 79 - H GLN 50 poor 9 73 - 13 - 2.4/6596=3, ~1397=1 HA GLN 96 - H GLN 50 lone 7 100 - 7 - HA2 GLY 97 - H GLN 50 lone 6 71 - 8 - 3.6/9383=4 HA GLU 63 - H GLN 50 lone 4 85 - 5 - Peak 6590 from nnoeabs.peaks (1.63, 8.05, 116.44 ppm; 3.53 A): 2 out of 13 assignments used, quality = 0.92: * HB2 GLN 50 + H GLN 50 OK 89 100 - 89 - 4.0=68, 1.8/6591=21...(11) HB ILE 11 + H GLN 50 OK 24 100 - 24 - 2.9/6591=5, 157/4.0=5...(8) HD2 LYS 58 - H GLN 50 OK 19 100 - 19 - 1391/3.0=3, ~9565=2...(9) HB2 LEU 55 - H GLN 50 OK 13 91 - 14 - 1663/3.0=2, 3.0/6589=2...(5) HB ILE 28 - H GLN 50 OK 12 100 - 12 - 3.0/6581=2, 1391/3.0=1...(4) HD2 LYS 31 - H GLN 50 OK 12 100 - 12 - 1391/3.0=1, 1402=1...(4) HD3 LYS 31 - H GLN 50 OK 12 100 - 12 - 1391/3.0=1, 1402=1...(4) HB2 ARG 44 - H GLN 50 lone 7 100 - 7 - 10896/4.9=2 HB2 LEU 70 - H GLN 50 lone 7 93 - 7 - 6619/4.6=2 HB3 PRO 43 - H GLN 50 lone 6 96 - 6 - HB2 ARG 66 - H GLN 50 lone 6 65 - 9 - 3.0/6582=3, 2034/3.6=1 HG13 ILE 67 - H GLN 50 lone 6 82 - 7 - HB3 LYS 13 - H GLN 50 lone 5 85 - 6 - Peak 6591 from nnoeabs.peaks (1.03, 8.05, 116.44 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.95: * HB3 GLN 50 + H GLN 50 OK 95 100 - 95 - 4.0=84, 3.0/1421=21...(13) HG12 ILE 11 - H GLN 50 OK 29 94 - 31 - 1392/3.0=7, 1424/4.9=4...(10) QG2 THR 33 - H GLN 50 OK 14 98 - 15 - 1392/3.0=3, 9107/4.0=2...(5) QG2 THR 37 - H GLN 50 OK 10 71 - 14 - 6620/4.6=2, 1392/3.0=2...(4) Peak 6592 from nnoeabs.peaks (2.39, 8.05, 116.44 ppm; 3.26 A): 3 out of 10 assignments used, quality = 0.79: * HG2 GLN 50 + H GLN 50 OK 73 100 - 73 - 4.9=29, 1.8/1430=21...(10) HG2 GLU 75 + H GLN 50 OK 13 95 - 13 - ~1400=2, 1393/3.0=2...(5) HG3 GLN 19 + H GLN 50 OK 11 100 - 11 - 1.8/6586=3, 1393/3.0=2...(4) HG2 GLU 56 - H GLN 50 lone 5 100 - 5 - 1393/3.0=1 HG2 GLN 19 - H GLN 50 lone 4 70 - 6 - 3.0/6584=1, ~1393=1 HB2 PHE 41 - H GLN 50 lone 4 100 - 4 - HB3 LEU 17 - H GLN 50 lone 4 81 - 4 - 4.6/9382=1 HB2 PRO 100 - H GLN 50 lone 3 91 - 3 - HB2 GLN 81 - H GLN 50 lone 2 70 - 3 - HB2 GLU 101 - H GLN 50 lone 2 65 - 3 - Peak 6593 from nnoeabs.peaks (2.04, 8.05, 116.44 ppm; 3.25 A): 4 out of 6 assignments used, quality = 0.93: * HG3 GLN 50 + H GLN 50 OK 73 100 - 73 - 4.9=29, 1.8/1421=21...(12) HB2 GLN 49 + H GLN 50 OK 64 95 - 67 - 4.3=44, 1.8/6584=11...(10) HB2 TYR 39 + H GLN 50 OK 18 99 - 19 - 4.0/6596=3, 1394/3.0=3...(8) HG2 PRO 35 + H GLN 50 OK 17 92 - 18 - 1394/3.0=3, 2.3/6589=3...(7) QE MET 92 - H GLN 50 lone 7 100 - 7 - 11028/4.9=1, 1394/3.0=1 HG2 GLN 27 - H GLN 50 lone 4 79 - 5 - Peak 6595 from nnoeabs.peaks (7.35, 8.05, 116.44 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.88: * HE22 GLN 50 + H GLN 50 OK 85 100 - 85 - 6.8=34, 3.5/1421=28...(10) HH2 TRP 16 + H GLN 50 OK 21 100 - 21 - 1396/3.0=5...(8) HZ2 TRP 48 - H GLN 50 poor 10 75 - 13 - 1396/3.0=3, 8.8/9382=2...(6) HE22 GLN 81 - H GLN 50 lone 7 94 - 8 - 1396/3.0=2, 1428/4.9=1 HZ3 TRP 42 - H GLN 50 lone 7 96 - 7 - 1396/3.0=2, 1428/4.9=1 HZ PHE 10 - H GLN 50 lone 4 75 - 5 - 1396/3.0=1 Peak 6596 from nnoeabs.peaks (7.70, 8.05, 116.44 ppm; 3.57 A): 5 out of 6 assignments used, quality = 0.85: * H LEU 51 + H GLN 50 OK 68 100 - 68 - 4.6=46, 4.6/6591=10...(9) H TYR 39 + H GLN 50 OK 26 96 - 28 - 6471/3.0=6, 3.6/6581=5...(10) QD PHE 79 + H GLN 50 OK 14 99 - 14 - 1397/3.0=2, 1420/4.0=2...(6) H VAL 69 + H GLN 50 OK 13 98 - 13 - 6921/3.6=3, 6924/4.6=2...(5) H LYS 84 + H GLN 50 OK 12 63 - 19 - 3.6/11197=5, 6617=3...(5) HE3 TRP 16 - H GLN 50 lone 9 96 - 9 - 4.3/6595=2, 1397/3.0=1 Peak 6597 from nnoeabs.peaks (8.09, 8.05, 116.44 ppm; 2.78 A): 3 out of 4 assignments used, quality = 0.59: H ASN 87 + H GLN 50 OK 34 100 - 35 - 7535=19, 2.9/3376=4...(10) * H LYS 52 + H GLN 50 OK 30 100 - 30 - 6635=18, 4.6/6617=5...(6) H THR 8 + H GLN 50 OK 11 91 - 12 - 6631/4.6=1, 4.0/101=1, 3.0/91=1 H LEU 109 - H GLN 50 lone 2 63 - 3 - 3.0/1340=1 Peak 6598 from nnoeabs.peaks (6.37, 6.37, 109.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 50 + HE21 GLN 50 OK 100 100 - 100 Peak 6600 from nnoeabs.peaks (3.70, 6.37, 109.01 ppm; 5.02 A): 2 out of 9 assignments used, quality = 0.93: * HA GLN 50 + HE21 GLN 50 OK 89 100 - 89 - 5.7=69, 1396/1.7=28...(6) HD2 PRO 35 + HE21 GLN 50 OK 32 100 - 32 - 1431/3.5=7, 6608/1.7=7...(8) HB3 SER 38 - HE21 GLN 50 OK 23 100 - 23 - 1422/3.5=5, 1431/3.5=5...(7) HA LEU 83 - HE21 GLN 50 OK 20 98 - 20 - 11197/6.8=5, 6608/1.7=5...(6) HA LEU 55 - HE21 GLN 50 OK 16 99 - 17 - 6608/1.7=3, 1422/3.5=3...(7) HA2 GLY 97 - HE21 GLN 50 OK 12 71 - 16 - 3.6/9389=9, 6608/1.7=2...(4) HB3 PHE 79 - HE21 GLN 50 poor 10 73 - 13 - 6608/1.7=2, ~11049=2...(5) HA GLN 96 - HE21 GLN 50 lone 8 100 - 8 - 6608/1.7=2, 1431/3.5=1...(4) HA GLU 63 - HE21 GLN 50 lone 5 85 - 6 - 6608/1.7=1 Peak 6603 from nnoeabs.peaks (2.39, 6.37, 109.01 ppm; 4.09 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLN 50 + HE21 GLN 50 OK 100 100 - 100 - 3.5=100 HG3 GLN 19 - HE21 GLN 50 OK 11 100 - 11 - 6611/1.7=3, 1434/3.5=2...(5) HG2 GLU 75 - HE21 GLN 50 poor 10 95 - 10 - 6611/1.7=2, 1416/4.5=2...(5) HB2 PHE 41 - HE21 GLN 50 lone 10 100 - 10 - 6611/1.7=2, 8299/8296=2...(4) HG2 GLU 56 - HE21 GLN 50 lone 8 100 - 8 - 6611/1.7=2, 1434/3.5=2...(4) HG2 GLN 19 - HE21 GLN 50 lone 5 70 - 7 - ~6611=2, 6611/1.7=1 HB2 PRO 100 - HE21 GLN 50 lone 5 91 - 5 - 6611/1.7=1 HB3 LEU 17 - HE21 GLN 50 lone 4 81 - 5 - 6611/1.7=1 HB2 GLN 81 - HE21 GLN 50 lone 2 70 - 3 - HB2 GLU 101 - HE21 GLN 50 lone 1 65 - 2 - Peak 6604 from nnoeabs.peaks (2.04, 6.37, 109.01 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLN 50 + HE21 GLN 50 OK 100 100 - 100 - 3.5=100 HB2 TYR 39 - HE21 GLN 50 OK 22 99 - 23 - 6612/1.7=5, 2.5/5552=4...(9) HB2 GLN 49 - HE21 GLN 50 OK 19 95 - 20 - 1364/6.8=5, 6612/1.7=5...(7) HG2 PRO 35 - HE21 GLN 50 OK 17 92 - 18 - 6612/1.7=4, 1426/3.5=3...(7) QE MET 92 - HE21 GLN 50 lone 8 100 - 8 - 11028/3.5=3, 6612/1.7=2 HG2 GLN 27 - HE21 GLN 50 lone 3 79 - 4 - Peak 6605 from nnoeabs.peaks (7.35, 6.37, 109.01 ppm; 2.50 A): 1 out of 6 assignments used, quality = 1.00: * HE22 GLN 50 + HE21 GLN 50 OK 100 100 - 100 - 1.7=100 HH2 TRP 16 - HE21 GLN 50 lone 5 100 - 5 - HZ3 TRP 42 - HE21 GLN 50 lone 2 96 - 3 - HZ2 TRP 48 - HE21 GLN 50 lone 2 75 - 2 - HE22 GLN 81 - HE21 GLN 50 lone 2 94 - 2 - HZ PHE 10 - HE21 GLN 50 lone 1 75 - 1 - Peak 6606 from nnoeabs.peaks (7.35, 7.35, 109.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 50 + HE22 GLN 50 OK 100 100 - 100 Peak 6608 from nnoeabs.peaks (3.70, 7.35, 109.01 ppm; 4.53 A): 6 out of 9 assignments used, quality = 0.93: * HA GLN 50 + HE22 GLN 50 OK 79 100 - 79 - 5.7=51, 1393/3.5=21...(5) HD2 PRO 35 + HE22 GLN 50 OK 28 100 - 28 - 1431/3.5=6, 1422/3.5=5...(8) HA LEU 83 + HE22 GLN 50 OK 21 98 - 22 - 11197/6.8=4, 6600/1.7=3...(7) HB3 SER 38 + HE22 GLN 50 OK 20 100 - 20 - 1431/3.5=4, 1422/3.5=4...(6) HA LEU 55 + HE22 GLN 50 OK 14 99 - 14 - 1422/3.5=3, 6600/1.7=3...(6) HB3 PHE 79 + HE22 GLN 50 OK 10 73 - 14 - 4.7/11037=2, 1.8/11049=2...(7) HA2 GLY 97 - HE22 GLN 50 poor 10 71 - 13 - 3.6/9390=7, 6600/1.7=2...(4) HA GLN 96 - HE22 GLN 50 lone 7 100 - 7 - 6600/1.7=1, 1431/3.5=1 HA GLU 63 - HE22 GLN 50 lone 5 85 - 5 - Peak 6609 from nnoeabs.peaks (1.63, 7.35, 109.01 ppm; 5.46 A): 1 out of 13 assignments used, quality = 1.00: * HB2 GLN 50 + HE22 GLN 50 OK 100 100 - 100 - 4.5=100 HB ILE 11 - HE22 GLN 50 OK 34 100 - 35 - 157/4.5=9, 2.9/6610=8...(7) HD2 LYS 58 - HE22 GLN 50 OK 26 100 - 27 - 3.0/9394=4, 1432/3.5=4...(8) HB3 LYS 13 - HE22 GLN 50 OK 19 85 - 22 - ~8537=6, 3.8/9394=5...(6) HB2 LEU 55 - HE22 GLN 50 OK 17 91 - 19 - 3.0/6608=3, 1663/5.7=3...(7) HD2 LYS 31 - HE22 GLN 50 OK 17 100 - 16 - 1432/3.5=3, 1423/3.5=3...(7) HD3 LYS 31 - HE22 GLN 50 OK 17 100 - 16 - 1432/3.5=3, 1423/3.5=3...(7) HB ILE 28 - HE22 GLN 50 OK 16 100 - 16 - 1432/3.5=3, 1423/3.5=3...(5) HB2 ARG 44 - HE22 GLN 50 OK 14 100 - 14 - 10896/3.5=5, 8293/8297=2...(4) HB3 PRO 43 - HE22 GLN 50 OK 14 96 - 14 - 8293/8297=2, 2.3/9394=2...(6) HB2 LEU 70 - HE22 GLN 50 poor 10 93 - 10 - 1414/4.5=1, 1432/3.5=1 HG13 ILE 67 - HE22 GLN 50 lone 7 82 - 9 - 1432/3.5=1, 1423/3.5=1 HB2 ARG 66 - HE22 GLN 50 lone 4 65 - 6 - Peak 6610 from nnoeabs.peaks (1.03, 7.35, 109.01 ppm; 4.72 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 50 + HE22 GLN 50 OK 100 100 - 100 - 4.5=100 HG12 ILE 11 - HE22 GLN 50 OK 30 94 - 32 - 1433/3.5=9, 1424/3.5=9...(7) QG2 THR 33 - HE22 GLN 50 OK 15 98 - 15 - 1433/3.5=4, 1424/3.5=4...(5) QG2 THR 37 - HE22 GLN 50 poor 8 71 - 11 - 1433/3.5=2, 1424/3.5=2...(5) Peak 6611 from nnoeabs.peaks (2.39, 7.35, 109.01 ppm; 3.72 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLN 50 + HE22 GLN 50 OK 100 100 - 100 - 3.5=100 HG3 GLN 19 - HE22 GLN 50 lone 9 100 - 9 - 6603/1.7=2, 1434/3.5=2...(4) HG2 GLU 75 - HE22 GLN 50 lone 8 95 - 8 - 6603/1.7=2, 1416/4.5=2...(4) HB2 PHE 41 - HE22 GLN 50 lone 7 100 - 7 - 6603/1.7=2, 1434/3.5=1 HG2 GLU 56 - HE22 GLN 50 lone 7 100 - 7 - 6603/1.7=2, 1434/3.5=1 HG2 GLN 19 - HE22 GLN 50 lone 4 70 - 6 - ~6603=2, 6603/1.7=1 HB2 PRO 100 - HE22 GLN 50 lone 4 91 - 4 - 6603/1.7=1 HB3 LEU 17 - HE22 GLN 50 lone 4 81 - 4 - HB2 GLN 81 - HE22 GLN 50 lone 2 70 - 3 - HB2 GLU 101 - HE22 GLN 50 lone 1 65 - 2 - Peak 6612 from nnoeabs.peaks (2.04, 7.35, 109.01 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.97: * HG3 GLN 50 + HE22 GLN 50 OK 97 100 - 97 - 3.5=96, 3.9/1396=9...(4) HB2 TYR 39 - HE22 GLN 50 OK 21 99 - 21 - 6604/1.7=4, 1426/3.5=3...(9) HB2 GLN 49 - HE22 GLN 50 OK 20 95 - 21 - 4.3/6595=8, 6604/1.7=4...(6) HG2 PRO 35 - HE22 GLN 50 OK 15 92 - 16 - 6604/1.7=3, 2.3/6608=3...(7) QE MET 92 - HE22 GLN 50 lone 7 100 - 7 - 11028/3.5=2, 6604/1.7=2 HG2 GLN 27 - HE22 GLN 50 lone 3 79 - 4 - Peak 6613 from nnoeabs.peaks (6.37, 7.35, 109.01 ppm; 2.51 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 50 + HE22 GLN 50 OK 100 100 - 100 - 1.7=100 QE TYR 39 - HE22 GLN 50 lone 7 91 - 8 - 1436/3.5=2, 1427/3.5=1...(5) Peak 6614 from nnoeabs.peaks (7.70, 7.70, 120.84 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + H LEU 51 OK 100 100 - 100 H LYS 84 - H LYS 84 OK 25 25 - 100 Peak 6615 from nnoeabs.peaks (4.23, 7.70, 120.84 ppm; 5.24 A): 8 out of 22 assignments used, quality = 0.92: HA SER 38 + H LEU 51 OK 56 98 - 58 - 1084=10, 3.0/1094=10...(12) * HA ALA 47 + H LEU 51 OK 39 100 - 40 - 1340/4.6=16, 1342/4.6=8...(7) HA LEU 109 + H LEU 51 OK 21 73 - 29 - 1340/4.6=4, 3.0/6627=3...(12) HA VAL 29 + H LEU 51 OK 19 100 - 19 - 1411/4.6=3, 6581/4.6=3...(6) HB THR 74 + H LEU 51 OK 19 100 - 19 - 3.0/9404=2, 6581/4.6=2...(6) HA ILE 28 + H LEU 51 OK 17 87 - 20 - 1411/4.6=4, 6581/4.6=3...(5) HA VAL 102 + H LEU 51 OK 16 97 - 17 - 3.5/6632=2, 6581/4.6=2...(6) HA ALA 24 + H LEU 51 OK 14 85 - 17 - 8148/4.6=2, 8973/6479=2...(5) HA HIS 59 - H LEU 51 poor 10 93 - 10 - 11081=3, 6581/4.6=2, 1411/4.6=1 HB THR 74 - H LYS 84 poor 8 49 - 17 - 2344/4.5=5, 3.0/9920=2...(5) HA LEU 109 - H LYS 84 poor 5 29 - 17 - 4.0/10740=3, 3.0/7147=2...(5) HA ALA 47 - H LYS 84 lone 4 49 - 7 - HA3 GLY 106 - H LEU 51 lone 4 100 - 3 - HB THR 5 - H LEU 51 lone 3 59 - 5 - HA VAL 102 - H LYS 84 lone 3 44 - 7 - ~10711=1 HA SER 38 - H LYS 84 lone 2 45 - 5 - 1083/3.6=1 HA ILE 28 - H LYS 84 lone 2 37 - 6 - HA VAL 29 - H LYS 84 lone 2 47 - 5 - HA ALA 24 - H LYS 84 lone 1 36 - 4 - HA HIS 59 - H LYS 84 lone 1 41 - 2 - HA3 GLY 106 - H LYS 84 lone 1 48 - 2 - HB THR 5 - H LYS 84 lone 1 23 - 2 - Peak 6616 from nnoeabs.peaks (3.46, 7.70, 120.84 ppm; 3.65 A): 1 out of 12 assignments used, quality = 0.97: HA LEU 51 + H LEU 51 OK 97 97 - 100 - 2.9=100 HA ARG 66 - H LEU 51 OK 42 100 - 42 - 2030=8, 1451/4.0=4...(18) ! HA GLN 49 - H LEU 51 OK 37 100 - 37 - 3.6/6617=12, 1439=4...(13) HB2 SER 38 - H LEU 51 OK 25 71 - 35 - 1.8/1094=8, 1089=7...(12) HA ALA 95 - H LEU 51 OK 22 93 - 23 - 10133=4, 2.1/10129=3...(10) HB3 TRP 80 - H LEU 51 OK 14 94 - 15 - 3.6/7160=2, ~2532=1...(7) HA LEU 51 - H LYS 84 poor 8 44 - 18 - 3.6/6637=3, 1439=2...(5) HB3 TRP 80 - H LYS 84 poor 5 42 - 11 - 3.0/10006=5, 3.6/7160=2 HA ALA 95 - H LYS 84 poor 4 41 - 10 - 2.1/10129=2, 10133=1...(4) HA GLN 49 - H LYS 84 lone 4 49 - 8 - 3.6/6596=2 HA ARG 66 - H LYS 84 lone 3 49 - 7 - 2030=2, 3.6/6887=1 HB2 SER 38 - H LYS 84 lone 1 28 - 2 - Peak 6617 from nnoeabs.peaks (8.05, 7.70, 120.84 ppm; 3.50 A): 4 out of 6 assignments used, quality = 0.81: * H GLN 50 + H LEU 51 OK 65 100 - 65 - 4.6=43, 6591/4.6=10...(9) H THR 8 + H LEU 51 OK 20 91 - 22 - 6635/4.6=4, 6056/4.0=3...(11) H LYS 88 + H LYS 84 OK 19 48 - 39 - 11197/3.6=10...(11) H LYS 88 + H LEU 51 OK 17 100 - 17 - 6635/4.6=6, 1389/3.6=5...(5) H GLN 50 - H LYS 84 poor 9 49 - 18 - 11197/3.6=5, 6596=4...(5) H THR 8 - H LYS 84 lone 2 39 - 4 - Peak 6618 from nnoeabs.peaks (3.70, 7.70, 120.84 ppm; 4.80 A): 2 out of 18 assignments used, quality = 1.00: * HA GLN 50 + H LEU 51 OK 100 100 - 100 - 3.6=100 HA LEU 83 + H LYS 84 OK 45 45 - 100 - 3.6=100 HB3 SER 38 - H LEU 51 OK 45 100 - 45 - 1094=10, 1.8/1089=10...(9) HA LEU 55 - H LEU 51 OK 23 99 - 23 - 3.9/10483=3, 3.0/9397=2...(9) HA LEU 83 - H LEU 51 OK 20 98 - 20 - 11197/4.6=8, 1413/4.6=2...(5) HB3 PHE 79 - H LEU 51 OK 19 73 - 26 - 1.8/2506=4, 2515=3...(10) HB3 PHE 79 - H LYS 84 OK 15 29 - 52 - 1.8/2506=8, 11096/4.9=8...(16) HD2 PRO 35 - H LEU 51 OK 13 100 - 13 - 1413/4.6=4, 6589/4.6=3 HA GLN 50 - H LYS 84 OK 11 49 - 24 - 3.0/6596=4, 1397=3...(11) HA GLN 96 - H LEU 51 OK 11 100 - 11 - 4.8/10129=3, ~7204=1, 6589/4.6=1 HA2 GLY 97 - H LEU 51 poor 7 71 - 10 - 3.6/10416=6 HA GLU 63 - H LYS 84 poor 7 36 - 20 - 10542/4.2=4, 10546/4.2=4...(7) HA GLN 96 - H LYS 84 poor 7 48 - 14 - 4.8/10129=2, 10542/4.2=2...(7) HA GLU 63 - H LEU 51 lone 6 85 - 7 - HA LEU 55 - H LYS 84 poor 5 47 - 11 - 3.9/9489=1, 10542/4.2=1 HD2 PRO 35 - H LYS 84 poor 5 48 - 10 - 10542/4.2=2, 10546/4.2=2...(5) HA2 GLY 97 - H LYS 84 poor 3 28 - 10 - 10542/4.2=2, 10546/4.2=2...(4) HB3 SER 38 - H LYS 84 lone 3 49 - 5 - Peak 6619 from nnoeabs.peaks (1.63, 7.70, 120.84 ppm; 4.03 A): 4 out of 26 assignments used, quality = 0.92: * HB2 GLN 50 + H LEU 51 OK 80 100 - 80 - 4.6=66, 1.8/6620=19...(5) HB2 LEU 70 + H LEU 51 OK 33 93 - 36 - 3.1/9839=9, 4.0/6941=6...(8) HB ILE 11 + H LEU 51 OK 27 100 - 27 - 157/4.6=5, 2.9/6620=5...(7) HB2 ARG 66 + H LEU 51 OK 20 65 - 30 - 3.0/2030=8, ~2044=4...(8) HB2 LEU 55 - H LEU 51 OK 18 91 - 20 - 1663/3.6=3, 3.1/10483=3...(8) HD2 LYS 58 - H LEU 51 OK 14 100 - 14 - 1391/3.6=3, 1414/4.6=2...(5) HG13 ILE 67 - H LEU 51 OK 14 82 - 17 - 4.0/9404=4, 5.1/6887=3...(4) HB ILE 28 - H LEU 51 OK 13 100 - 13 - 1391/3.6=2, 1414/4.6=2...(5) HD3 LYS 31 - H LEU 51 lone 10 100 - 9 - 1391/3.6=2, 1414/4.6=1 HD2 LYS 31 - H LEU 51 lone 10 100 - 9 - 1391/3.6=2, 1414/4.6=1 HB3 LYS 13 - H LEU 51 poor 10 85 - 11 - 3.8/6627=2, 3.8/6627=2 HB3 PRO 43 - H LEU 51 lone 6 96 - 7 - HB2 GLN 50 - H LYS 84 poor 5 49 - 10 - 4.0/6596=2, 3.0/1397=2...(4) HB2 ARG 44 - H LEU 51 lone 5 100 - 5 - HB2 ARG 44 - H LYS 84 lone 4 48 - 8 - 1268/4.6=3, 1261/2.9=1 HD2 LYS 58 - H LYS 84 lone 4 48 - 8 - 1403/3.6=1 HB ILE 11 - H LYS 84 lone 4 48 - 8 - 3.2/8907=1 HB3 PRO 43 - H LYS 84 lone 3 43 - 8 - 1228/4.9=2, 1228/4.9=2 HB2 LEU 70 - H LYS 84 lone 3 41 - 7 - 4.0/6941=2, 3.1/9839=2...(4) HB2 LEU 55 - H LYS 84 lone 2 39 - 6 - 3.1/9489=1, 1663/3.6=1 HG13 ILE 67 - H LYS 84 lone 2 34 - 6 - 5.1/6887=1 HB ILE 28 - H LYS 84 lone 2 48 - 4 - HD2 LYS 31 - H LYS 84 lone 2 49 - 4 - HD3 LYS 31 - H LYS 84 lone 2 49 - 4 - HB2 ARG 66 - H LYS 84 lone 1 25 - 6 - 3.0/2030=2, 4.7/6887=1 HB3 LYS 13 - H LYS 84 lone 1 36 - 2 - Peak 6620 from nnoeabs.peaks (1.03, 7.70, 120.84 ppm; 4.24 A): 4 out of 8 assignments used, quality = 0.93: * HB3 GLN 50 + H LEU 51 OK 86 100 - 86 - 4.6=77, 6591/4.6=15...(6) HG12 ILE 11 + H LEU 51 OK 28 94 - 30 - 1392/3.6=7, 2.1/8907=5...(8) QG2 THR 37 + H LEU 51 OK 24 71 - 33 - 10427/2.9=5, 8259/4.6=5...(10) QG2 THR 33 + H LEU 51 OK 13 98 - 13 - 1392/3.6=3, 6591/4.6=2 HB3 GLN 50 - H LYS 84 poor 6 49 - 12 - 4.0/6596=2, 1413/3.6=2...(6) HG12 ILE 11 - H LYS 84 lone 4 42 - 9 - 2.1/8907=2, ~8919=1 QG2 THR 33 - H LYS 84 lone 1 45 - 3 - QG2 THR 37 - H LYS 84 lone 1 28 - 4 - Peak 6625 from nnoeabs.peaks (3.47, 7.70, 120.84 ppm; 3.65 A): 1 out of 12 assignments used, quality = 1.00: * HA LEU 51 + H LEU 51 OK 100 100 - 100 - 2.9=100 HA ARG 66 - H LEU 51 OK 41 98 - 42 - 2030=8, 1451/4.0=4...(17) HA GLN 49 - H LEU 51 OK 36 97 - 37 - 3.6/6617=12, 1439=4...(13) HB2 SER 38 - H LEU 51 OK 34 93 - 37 - 1089=9, 1.8/1094=8...(13) HA ALA 95 - H LEU 51 OK 24 100 - 24 - 10133=5, 2.1/10129=3...(10) HB3 TRP 80 - H LEU 51 OK 16 100 - 15 - 3.6/7160=2, ~2532=1...(7) HA LEU 51 - H LYS 84 poor 9 49 - 19 - 3.6/6637=3, 1439=2...(5) HB3 TRP 80 - H LYS 84 poor 5 48 - 11 - 3.0/10006=5, 3.6/7160=2 HA ALA 95 - H LYS 84 poor 5 48 - 10 - 2.1/10129=2, 10133=2...(4) HA GLN 49 - H LYS 84 lone 3 44 - 8 - 3.6/6596=2 HA ARG 66 - H LYS 84 lone 3 45 - 7 - 2030=2, 3.6/6887=1 HB2 SER 38 - H LYS 84 lone 1 41 - 2 - Peak 6626 from nnoeabs.peaks (1.10, 7.70, 120.84 ppm; 3.30 A): 3 out of 14 assignments used, quality = 0.95: * HB2 LEU 51 + H LEU 51 OK 79 100 - 79 - 4.0=57, 1.8/6627=11...(14) HG LEU 51 + H LEU 51 OK 65 100 - 65 - 4.8=33, 2.1/1474=10...(11) HD3 LYS 98 + H LEU 51 OK 37 99 - 37 - 3.0/6629=4, 10700=4...(16) HG3 ARG 66 - H LEU 51 OK 16 81 - 21 - 3.8/2030=5, ~2053=2...(9) HB VAL 14 - H LEU 51 OK 15 93 - 16 - 2.1/8816=4, 349/4.6=2...(7) QG2 THR 8 - H LEU 51 OK 12 92 - 13 - 4.0/6617=3, 101/4.6=2...(4) HB2 LEU 51 - H LYS 84 poor 7 49 - 14 - 4.2/6637=2, 1450=2...(5) HD3 LYS 98 - H LYS 84 poor 7 46 - 14 - 2747/2.9=2, 10700=1, ~2737=1 HG LEU 51 - H LYS 84 poor 6 47 - 13 - 2.1/1474=2, ~10424=1...(5) HG3 ARG 66 - H LYS 84 lone 1 33 - 4 - QG2 THR 5 - H LEU 51 lone 1 77 - 1 - HB VAL 14 - H LYS 84 lone 1 41 - 3 - QG2 THR 8 - H LYS 84 lone 1 40 - 2 - QG2 THR 5 - H LYS 84 lone 0 31 - 1 - Peak 6627 from nnoeabs.peaks (1.48, 7.70, 120.84 ppm; 3.46 A): 6 out of 24 assignments used, quality = 0.94: * HB3 LEU 51 + H LEU 51 OK 85 100 - 85 - 4.0=66, 1.8/6626=12...(15) HB3 LYS 84 + H LYS 84 OK 21 27 - 76 - 4.0=64, 4.7/7462=5...(16) HB2 LEU 109 + H LEU 51 OK 18 100 - 19 - 1453/4.0=3, 1477/4.6=2...(8) HB ILE 77 + H LEU 51 OK 15 88 - 17 - ~2428=2, 1453/4.0=2...(7) HD2 LYS 13 + H LEU 51 OK 13 100 - 13 - 1453/4.0=2, 1477/4.6=2...(4) HD3 LYS 13 + H LEU 51 OK 13 100 - 13 - 1453/4.0=2, 1477/4.6=2...(4) QB ALA 45 - H LEU 51 poor 10 96 - 10 - 8293/4.6=4, 9395/4.6=1 HB2 LEU 36 - H LEU 51 poor 9 84 - 11 - 1477/4.6=2, 1453/4.0=2...(4) HG3 LYS 58 - H LEU 51 lone 9 94 - 9 - 9564/3.6=2, 3.0/6619=1 HB3 LYS 84 - H LEU 51 poor 8 70 - 11 - 6640/4.6=1, 3.0/3205=1 HB3 LEU 51 - H LYS 84 poor 8 49 - 16 - 4.2/6637=2, 1458=2...(6) HG2 PRO 43 - H LEU 51 lone 6 100 - 6 - HB2 LEU 109 - H LYS 84 poor 5 47 - 10 - 3.1/10740=2, 3009/4.0=2 HD3 LYS 88 - H LYS 84 poor 4 25 - 18 - 10085/4.9=3, 3208/2.9=2...(8) HD2 LYS 88 - H LYS 84 poor 4 25 - 18 - 10085/4.9=3, 3208/2.9=2...(8) HD3 LYS 88 - H LEU 51 lone 4 63 - 6 - 6.0/6617=1, 3446/4.6=1 HD2 LYS 88 - H LEU 51 lone 4 63 - 6 - 6.0/6617=1, 3446/4.6=1 HB ILE 77 - H LYS 84 lone 4 38 - 10 - 2436/4.9=2, 2436/4.9=2...(4) HG3 LYS 58 - H LYS 84 lone 3 42 - 8 - 9564/3.6=2 HG2 PRO 43 - H LYS 84 lone 3 48 - 5 - 9564/3.6=1 QB ALA 45 - H LYS 84 lone 1 43 - 3 - HB2 LEU 36 - H LYS 84 lone 1 35 - 2 - HD2 LYS 13 - H LYS 84 lone 1 48 - 1 - HD3 LYS 13 - H LYS 84 lone 1 48 - 1 - Peak 6628 from nnoeabs.peaks (1.11, 7.70, 120.84 ppm; 3.30 A): 3 out of 22 assignments used, quality = 0.95: HB2 LEU 51 + H LEU 51 OK 78 100 - 79 - 4.0=57, 1.8/6627=11...(14) * HG LEU 51 + H LEU 51 OK 65 100 - 65 - 4.8=33, 2.1/1474=10...(11) HD3 LYS 98 + H LEU 51 OK 37 100 - 37 - 3.0/6629=4, 10700=4...(16) HB2 LYS 98 - H LEU 51 OK 21 65 - 32 - 10152/2.9=4, ~10154=4...(12) HG3 ARG 66 - H LEU 51 OK 19 91 - 21 - 3.8/2030=5, 2062/2.9=2...(9) HB VAL 14 - H LEU 51 OK 16 98 - 16 - 2.1/8816=4, 349/4.6=2...(7) QG2 THR 8 - H LEU 51 poor 10 82 - 12 - 4.0/6617=3, 101/4.6=1, 101/4.6=1 HD3 LYS 98 - H LYS 84 poor 7 48 - 15 - 2747/2.9=2, 10700=1, ~2737=1 HB2 LEU 51 - H LYS 84 poor 7 47 - 14 - 4.2/6637=2, 1450=2...(5) HG LEU 51 - H LYS 84 poor 6 49 - 13 - 2.1/1474=2, ~10424=1...(5) HG3 LYS 13 - H LEU 51 lone 5 61 - 8 - 3.0/6627=1, 3.0/6627=1 HG2 LYS 13 - H LEU 51 lone 5 61 - 8 - 3.0/6627=1, 3.0/6627=1 QD1 LEU 36 - H LEU 51 lone 5 59 - 8 - HB2 LYS 98 - H LYS 84 poor 3 25 - 11 - 2697/2.9=1, 3.5/10700=1, ~2707=1 HG3 ARG 66 - H LYS 84 lone 2 39 - 4 - QG2 THR 5 - H LEU 51 lone 1 88 - 1 - HB VAL 14 - H LYS 84 lone 1 45 - 3 - QD1 LEU 36 - H LYS 84 lone 1 23 - 3 - QG2 THR 8 - H LYS 84 lone 1 34 - 2 - HG3 LYS 13 - H LYS 84 lone 0 24 - 1 - HG2 LYS 13 - H LYS 84 lone 0 24 - 1 - QG2 THR 5 - H LYS 84 lone 0 38 - 1 - Peak 6629 from nnoeabs.peaks (0.48, 7.70, 120.84 ppm; 3.84 A): 3 out of 12 assignments used, quality = 0.97: * QD2 LEU 51 + H LEU 51 OK 87 100 - 87 - 4.6=59, 1475/2.9=13...(15) HB2 LYS 52 + H LEU 51 OK 55 100 - 55 - 4.0/6631=12, 1504/2.9=6...(19) HG3 LYS 98 + H LEU 51 OK 50 100 - 50 - 1455/4.0=6, 1444/2.9=5...(19) QG2 VAL 14 - H LEU 51 OK 26 85 - 31 - 8816=6, 8090/4.0=4...(11) HG12 ILE 77 - H LEU 51 OK 16 88 - 18 - 1463/4.0=2, 1444/2.9=2...(7) QD2 LEU 51 - H LYS 84 OK 11 49 - 22 - 1474=3, 10424/2.9=3...(8) QD2 LEU 15 - H LEU 51 poor 9 65 - 14 - 6645/4.6=2, 2.1/6630=1...(4) HG3 LYS 98 - H LYS 84 poor 9 49 - 18 - 2727/2.9=2, 3.0/10700=2...(9) HB2 LYS 52 - H LYS 84 poor 8 48 - 18 - 4.0/6637=3, 3.0/9426=2...(6) HG12 ILE 77 - H LYS 84 poor 5 38 - 14 - 2452/4.9=3, 2452/4.9=3...(4) QD2 LEU 15 - H LYS 84 poor 4 25 - 16 - ~8830=2, 8099/2.9=2...(7) QG2 VAL 14 - H LYS 84 lone 3 36 - 8 - 8090/4.0=1, 8816=1 Peak 6630 from nnoeabs.peaks (0.86, 7.70, 120.84 ppm; 3.69 A): 4 out of 32 assignments used, quality = 0.96: * QD1 LEU 51 + H LEU 51 OK 82 100 - 82 - 4.6=52, 2.1/1474=13...(13) HD2 LYS 98 + H LEU 51 OK 48 99 - 48 - 1.8/6626=6, 3.0/6629=5...(20) QG1 VAL 69 + H LEU 51 OK 36 68 - 53 - 2.1/2182=10, 8454/2.9=8...(15) HB2 LYS 84 + H LYS 84 OK 35 41 - 87 - 4.0=78, 1.8/3227=10...(17) QG2 ILE 11 - H LEU 51 OK 27 100 - 27 - 3.2/6620=4, 165/4.6=4...(9) QD1 LEU 109 - H LEU 51 OK 18 96 - 19 - 3037/4.0=3, 3.1/6627=2...(11) QG2 VAL 25 - H LEU 51 OK 15 99 - 16 - ~10427=2, 1483/2.9=2...(7) QD1 LEU 12 - H LEU 51 OK 15 99 - 15 - 1482=2, 1483/2.9=2...(6) HG LEU 15 - H LEU 51 OK 12 96 - 13 - 6643/4.6=2, 1445/2.9=1 HB2 LYS 84 - H LEU 51 OK 12 93 - 13 - 6643/4.6=1, 1.8/6627=1...(4) QG2 VAL 102 - H LEU 51 OK 11 94 - 12 - 10303/4.6=2, 3.2/6615=1 QD2 LEU 17 - H LEU 51 OK 11 97 - 12 - 4.9/6658=2, 10303/4.6=2 QD1 LEU 12 - H LYS 84 poor 10 46 - 22 - 3207/2.9=3, ~8078=3...(8) QG1 VAL 103 - H LEU 51 lone 9 97 - 9 - 3.9/6632=1 QD1 LEU 51 - H LYS 84 poor 9 49 - 17 - 2.1/1474=2, ~10424=2...(8) HD2 LYS 98 - H LYS 84 poor 8 46 - 18 - 2737/2.9=3, 1.8/10700=2...(6) QD1 LEU 17 - H LEU 51 lone 8 91 - 9 - 4.9/6658=2 QD1 LEU 109 - H LYS 84 poor 7 43 - 18 - 10740=3, 3207/2.9=3...(6) QD2 LEU 17 - H LYS 84 poor 7 44 - 17 - 10711/2.9=3, 486/5.1=2...(5) QG1 VAL 6 - H LEU 51 lone 7 97 - 7 - 8673/4.0=2, 8673/4.8=1 QG2 VAL 6 - H LEU 51 lone 7 93 - 7 - 8673/4.0=2, 8673/4.8=1 HG LEU 15 - H LYS 84 poor 6 43 - 15 - 3207/2.9=2, ~8830=2...(5) QD1 LEU 17 - H LYS 84 poor 5 39 - 14 - 3207/2.9=2, ~10711=2...(5) QG2 VAL 103 - H LEU 51 lone 5 61 - 8 - 3.9/6632=1 QG2 ILE 11 - H LYS 84 lone 4 48 - 9 - 2.9/8907=1 QG1 VAL 69 - H LYS 84 poor 4 26 - 15 - 2.1/2182=3, 3.2/2166=2...(6) QG2 VAL 25 - H LYS 84 lone 3 46 - 7 - ~8953=1 QG2 VAL 102 - H LYS 84 lone 3 42 - 7 - 10711/2.9=1 QG1 VAL 103 - H LYS 84 lone 1 44 - 3 - QG1 VAL 6 - H LYS 84 lone 1 44 - 2 - QG2 VAL 6 - H LYS 84 lone 1 41 - 2 - QG2 VAL 103 - H LYS 84 lone 1 24 - 2 - Peak 6631 from nnoeabs.peaks (8.09, 7.70, 120.84 ppm; 3.40 A): 5 out of 8 assignments used, quality = 0.84: * H LYS 52 + H LEU 51 OK 68 100 - 68 - 4.6=40, 1465/4.0=9...(15) H ASN 87 + H LEU 51 OK 20 100 - 20 - 6597/4.6=8, 1446/2.9=2...(7) H THR 8 + H LEU 51 OK 20 91 - 22 - 6056/4.0=3, 1465/4.0=3...(9) H ASN 87 + H LYS 84 OK 12 49 - 26 - 10051/2.9=11...(5) H LYS 52 + H LYS 84 OK 11 49 - 24 - 6637=5, 10663/2.9=5...(7) H LEU 109 - H LEU 51 poor 8 63 - 13 - 1465/4.0=2, 1481/4.6=2...(7) H THR 8 - H LYS 84 lone 1 39 - 4 - H LEU 109 - H LYS 84 lone 1 25 - 6 - 4.7/10740=1 Peak 6632 from nnoeabs.peaks (8.38, 7.70, 120.84 ppm; 4.66 A): 9 out of 14 assignments used, quality = 0.94: * H ASP 53 + H LEU 51 OK 63 100 - 63 - 1398/3.6=17, 6658=15...(12) H TRP 48 + H LEU 51 OK 33 79 - 42 - 3.0/9404=13, 10421/4.6=7...(9) H ALA 73 + H LEU 51 OK 31 100 - 31 - 10421/4.6=6, 6653/4.6=5...(11) H ASP 18 + H LEU 51 OK 28 96 - 29 - 6658=6, 6660/4.6=5...(8) H VAL 103 + H LEU 51 OK 15 99 - 15 - 6653/4.6=2, 10421/4.6=2...(5) H ALA 73 + H LYS 84 OK 15 48 - 30 - 8488/4.9=6, 7034/2.9=5...(8) H ILE 77 + H LEU 51 OK 14 61 - 23 - ~2428=4, 7097/4.6=2...(10) H GLU 110 + H LEU 51 OK 13 79 - 16 - 4.2/6627=2, 3.6/6615=2...(7) H ASP 53 + H LYS 84 OK 10 49 - 21 - 3.6/9426=4, 4.7/6637=3...(5) H ILE 77 - H LYS 84 poor 5 24 - 19 - 7099/4.9=3, 3.6/9920=3...(7) H TRP 48 - H LYS 84 poor 4 32 - 14 - 3.0/9301=4, 9313/4.9=3 H ASP 18 - H LYS 84 lone 4 43 - 9 - 6658=1, 6195/5.1=1 H GLU 110 - H LYS 84 lone 3 32 - 8 - H VAL 103 - H LYS 84 lone 2 46 - 5 - Peak 6633 from nnoeabs.peaks (8.09, 8.09, 121.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + H LYS 52 OK 100 100 - 100 Peak 6634 from nnoeabs.peaks (3.46, 8.09, 121.12 ppm; 3.60 A): 2 out of 6 assignments used, quality = 0.98: HA LEU 51 + H LYS 52 OK 97 97 - 100 - 3.6=100 * HA GLN 49 + H LYS 52 OK 46 100 - 46 - 3.6/6635=12, 1354=10...(16) HA ARG 66 - H LYS 52 OK 40 100 - 40 - 2030/4.6=5, 1516/4.0=5...(14) HA ALA 95 - H LYS 52 OK 17 93 - 18 - 10133/4.6=3, 10123/4.2=2...(9) HB3 TRP 80 - H LYS 52 OK 11 94 - 12 - 1504/4.0=1, 1516/4.0=1...(6) HB2 SER 38 - H LYS 52 poor 8 71 - 12 - 1089/4.6=3, 1451/4.2=1...(4) Peak 6635 from nnoeabs.peaks (8.05, 8.09, 121.12 ppm; 2.97 A): 3 out of 3 assignments used, quality = 0.59: * H GLN 50 + H LYS 52 OK 33 100 - 34 - 6597=19, 6617/4.6=5...(7) H LYS 88 + H LYS 52 OK 24 100 - 24 - 7549=13, 3.6/3370=2...(6) H THR 8 + H LYS 52 OK 18 91 - 20 - 6056/4.2=2, 3.0/91=2...(10) Peak 6637 from nnoeabs.peaks (7.70, 8.09, 121.12 ppm; 3.43 A): 5 out of 6 assignments used, quality = 0.86: * H LEU 51 + H LYS 52 OK 69 100 - 69 - 4.6=41, 4.0/1465=9...(15) H VAL 69 + H LYS 52 OK 27 98 - 28 - 6921/3.6=6, 1450/4.2=3...(10) H LYS 84 + H LYS 52 OK 15 63 - 24 - 2.9/10663=5, 6631=4...(7) QD PHE 79 + H LYS 52 OK 14 99 - 14 - 1450/4.2=2, 1458/4.2=2...(4) HE3 TRP 16 + H LYS 52 OK 12 96 - 12 - 8839/4.9=2, 4.2/6644=2 H TYR 39 - H LYS 52 poor 10 96 - 10 - 6470/3.6=3, 1458/4.2=1...(4) Peak 6638 from nnoeabs.peaks (3.47, 8.09, 121.12 ppm; 3.60 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 51 + H LYS 52 OK 100 100 - 100 - 3.6=100 HA GLN 49 - H LYS 52 OK 45 97 - 46 - 3.6/6635=12, 1354=9...(16) HA ARG 66 - H LYS 52 OK 39 98 - 40 - 2030/4.6=5, 1516/4.0=4...(14) HA ALA 95 - H LYS 52 OK 18 100 - 18 - 10133/4.6=3, 10123/4.2=2...(9) HB3 TRP 80 - H LYS 52 OK 12 100 - 12 - 9420/3.0=1, 1459/4.2=1...(6) HB2 SER 38 - H LYS 52 OK 12 93 - 13 - 1089/4.6=3, 1451/4.2=1...(4) Peak 6639 from nnoeabs.peaks (1.10, 8.09, 121.12 ppm; 3.51 A): 3 out of 7 assignments used, quality = 0.93: * HB2 LEU 51 + H LYS 52 OK 80 100 - 80 - 4.2=57, 1.8/1465=15...(13) HG LEU 51 + H LYS 52 OK 54 100 - 55 - 2.1/1481=12, 3.0/1465=12...(11) HD3 LYS 98 + H LYS 52 OK 24 99 - 24 - 3.0/6645=4, 1460/4.2=4...(8) HB VAL 14 - H LYS 52 OK 20 93 - 22 - 2.1/6642=4, 2.1/6648=4...(9) QG2 THR 8 - H LYS 52 OK 19 92 - 21 - 4.0/6635=6, 101=4...(5) HG3 ARG 66 - H LYS 52 OK 15 81 - 19 - 3.8/6634=4, 2062/3.6=2...(7) QG2 THR 5 - H LYS 52 lone 1 77 - 1 - Peak 6640 from nnoeabs.peaks (1.48, 8.09, 121.12 ppm; 3.51 A): 7 out of 12 assignments used, quality = 0.92: * HB3 LEU 51 + H LYS 52 OK 79 100 - 79 - 4.2=57, 1.8/6639=13...(12) HB3 LYS 84 + H LYS 52 OK 17 70 - 24 - 4.0/6654=7, 3.0/10663=5...(6) HB ILE 77 + H LYS 52 OK 17 88 - 19 - ~8508=3, 3.0/6642=3...(8) HB2 LEU 109 + H LYS 52 OK 16 100 - 16 - 1453/4.2=3, 1442/3.6=2...(7) HB2 LEU 36 + H LYS 52 OK 11 84 - 13 - 3.1/6650=2, 3.1/6647=2...(4) HD3 LYS 13 + H LYS 52 OK 11 100 - 11 - 1453/4.2=2, 3.0/6650=2...(4) HD2 LYS 13 + H LYS 52 OK 11 100 - 11 - 1453/4.2=2, 3.0/6650=2...(4) HG3 LYS 58 - H LYS 52 lone 7 94 - 7 - HD3 LYS 88 - H LYS 52 lone 6 63 - 10 - 6.0/6635=3, 3.7/6646=2 HD2 LYS 88 - H LYS 52 lone 6 63 - 10 - 6.0/6635=3, 3.7/6646=2 QB ALA 45 - H LYS 52 lone 4 96 - 4 - HG2 PRO 43 - H LYS 52 lone 4 100 - 4 - Peak 6641 from nnoeabs.peaks (1.11, 8.09, 121.12 ppm; 3.51 A): 3 out of 11 assignments used, quality = 0.93: HB2 LEU 51 + H LYS 52 OK 79 100 - 80 - 4.2=57, 1.8/1465=15...(13) * HG LEU 51 + H LYS 52 OK 55 100 - 55 - 2.1/1481=12, 3.0/1465=12...(11) HD3 LYS 98 + H LYS 52 OK 24 100 - 24 - 3.0/6645=4, 1460/4.2=4...(8) HB VAL 14 - H LYS 52 OK 22 98 - 23 - 2.1/6642=4, 2.1/6648=4...(9) HG3 ARG 66 - H LYS 52 OK 18 91 - 20 - 3.8/6634=4, 2062/3.6=2...(9) QG2 THR 8 - H LYS 52 OK 17 82 - 20 - 4.0/6635=6, 101=4...(5) HB2 LYS 98 - H LYS 52 OK 14 65 - 22 - 10152/3.6=4, 3.0/6645=4...(8) QD1 LEU 36 - H LYS 52 poor 8 59 - 14 - 2.1/6647=2, 3.1/6640=2 HG2 LYS 13 - H LYS 52 lone 6 61 - 10 - 3.0/6640=2, 3.0/6640=2 HG3 LYS 13 - H LYS 52 lone 6 61 - 10 - 3.0/6640=2, 3.0/6640=2 QG2 THR 5 - H LYS 52 lone 1 88 - 1 - Peak 6642 from nnoeabs.peaks (0.48, 8.09, 121.12 ppm; 3.10 A): 3 out of 6 assignments used, quality = 0.93: HB2 LYS 52 + H LYS 52 OK 75 100 - 75 - 4.0=46, 1.8/6646=10...(18) * QD2 LEU 51 + H LYS 52 OK 59 100 - 59 - 9410/8327=10, 1481=10...(16) HG3 LYS 98 + H LYS 52 OK 28 100 - 28 - 1455/4.2=3, 1463/4.2=3...(11) QG2 VAL 14 - H LYS 52 OK 22 85 - 25 - 2.1/6648=3, 2.1/6639=3...(11) HG12 ILE 77 - H LYS 52 OK 18 88 - 21 - ~8508=3, 1492/3.0=2...(9) QD2 LEU 15 - H LYS 52 OK 14 65 - 22 - 3.1/6648=2, 3.1/6649=2...(10) Peak 6643 from nnoeabs.peaks (0.86, 8.09, 121.12 ppm; 3.83 A): 6 out of 16 assignments used, quality = 0.93: * QD1 LEU 51 + H LYS 52 OK 67 100 - 67 - 2.1/1481=15, 3.1/1465=14...(13) HD2 LYS 98 + H LYS 52 OK 32 99 - 33 - 3.0/6645=5, 1.8/6639=5...(11) HG LEU 15 + H LYS 52 OK 31 96 - 33 - 3.0/6648=4, ~9412=4...(12) HB2 LYS 84 + H LYS 52 OK 26 93 - 28 - 4.0/6654=9, 3.0/10663=6...(7) QG1 VAL 69 + H LYS 52 OK 24 68 - 35 - 8454/3.6=8, 9820/8327=6...(11) QG2 ILE 11 + H LYS 52 OK 23 100 - 23 - 166/4.0=2, 8468/8327=2...(11) QD1 LEU 12 - H LYS 52 OK 20 99 - 20 - 10428/8327=2, 1489=2...(8) QD1 LEU 109 - H LYS 52 OK 19 96 - 20 - 3037/4.2=3, 3.1/6640=3...(8) QD2 LEU 17 - H LYS 52 OK 18 97 - 18 - 4.9/6660=3, 10303/4.0=3...(5) QG2 VAL 25 - H LYS 52 OK 16 99 - 16 - 1483/3.6=2, 10428/8327=2...(6) QD1 LEU 17 - H LYS 52 OK 14 91 - 16 - 4.9/6660=3, 2.1/6646=2...(5) QG2 VAL 102 - H LYS 52 OK 11 94 - 12 - 4.3/6653=1, 10303/4.0=1 QG1 VAL 103 - H LYS 52 lone 9 97 - 9 - 3.9/6653=2 QG1 VAL 6 - H LYS 52 lone 6 97 - 6 - 8673/4.2=2 QG2 VAL 6 - H LYS 52 lone 6 93 - 6 - 8673/4.2=2 QG2 VAL 103 - H LYS 52 lone 6 61 - 9 - 3.9/6653=2 Peak 6644 from nnoeabs.peaks (3.15, 8.09, 121.12 ppm; 3.48 A): 1 out of 9 assignments used, quality = 1.00: * HA LYS 52 + H LYS 52 OK 100 100 - 100 - 3.0=100 HB2 TRP 16 - H LYS 52 OK 16 95 - 17 - 8832/4.9=2, 1506/4.0=2...(7) HB2 TRP 42 - H LYS 52 OK 13 96 - 14 - 1518/4.0=2, 1506/4.0=2...(7) HB3 TRP 42 - H LYS 52 OK 13 96 - 14 - 1518/4.0=2, 1506/4.0=2...(7) HB3 ASP 46 - H LYS 52 lone 9 97 - 9 - 1518/4.0=1, 1506/4.0=1 HB3 PHE 99 - H LYS 52 poor 8 70 - 11 - 1506/4.0=1, 1518/4.0=1...(4) HB2 HIS 59 - H LYS 52 lone 4 82 - 5 - HB3 ASN 85 - H LYS 52 lone 4 70 - 5 - 4.4/7504=3 HB3 HIS 59 - H LYS 52 lone 4 79 - 5 - Peak 6645 from nnoeabs.peaks (0.47, 8.09, 121.12 ppm; 3.10 A): 3 out of 6 assignments used, quality = 0.93: * HB2 LYS 52 + H LYS 52 OK 75 100 - 75 - 4.0=46, 1.8/6646=10...(18) QD2 LEU 51 + H LYS 52 OK 59 100 - 59 - 9410/8327=10, 1481=10...(16) HG3 LYS 98 + H LYS 52 OK 28 100 - 28 - 1455/4.2=3, 1463/4.2=3...(11) QG2 VAL 14 - H LYS 52 OK 20 79 - 25 - 2.1/6648=3, 2.1/6639=3...(11) HG12 ILE 77 - H LYS 52 OK 17 82 - 20 - ~8508=3, 1492/3.0=2...(9) QD2 LEU 15 - H LYS 52 OK 16 73 - 22 - 3.1/6648=2, 3.1/6649=2...(10) Peak 6646 from nnoeabs.peaks (1.40, 8.09, 121.12 ppm; 3.29 A): 3 out of 13 assignments used, quality = 0.91: * HB3 LYS 52 + H LYS 52 OK 80 100 - 80 - 4.0=55, 1.8/6645=13...(15) HG LEU 70 + H LYS 52 OK 45 73 - 62 - 2.1/8327=30, ~8330=12...(15) HG3 LYS 84 + H LYS 52 OK 19 92 - 21 - 5.1/6654=5, 4.0/10663=3...(6) HB2 LYS 88 - H LYS 52 OK 18 100 - 18 - 3.9/6635=7, 3402/6635=1...(5) HD3 LYS 84 - H LYS 52 OK 16 87 - 18 - 6.2/6654=3, 5.4/10663=2...(7) QB ALA 47 - H LYS 52 OK 15 73 - 20 - 5.0/9424=5, 3.6/6653=3...(5) HG13 ILE 11 - H LYS 52 OK 13 82 - 16 - 2.1/6647=2, 3.2/6643=1...(6) HG LEU 17 - H LYS 52 OK 11 98 - 11 - 11251/4.0=2, 2.1/6643=1...(5) HG2 LYS 31 - H LYS 52 lone 7 81 - 9 - HG3 LYS 31 - H LYS 52 lone 7 85 - 8 - HD3 LYS 58 - H LYS 52 lone 6 70 - 9 - QB ALA 64 - H LYS 52 lone 5 92 - 5 - QB ALA 3 - H LYS 52 lone 1 99 - 1 - Peak 6647 from nnoeabs.peaks (0.79, 8.09, 121.12 ppm; 3.80 A): 3 out of 11 assignments used, quality = 0.96: * HG2 LYS 52 + H LYS 52 OK 84 100 - 84 - 4.9=46, 1.8/6648=12...(17) QG2 VAL 69 + H LYS 52 OK 53 97 - 55 - 8577/8327=12...(16) QD1 ILE 67 + H LYS 52 OK 44 99 - 44 - 10468/8327=9, 4.2/9424=6...(15) HB3 LEU 55 - H LYS 52 OK 28 87 - 33 - 3.1/10482=6, 11008/3.0=5...(14) QG2 ILE 28 - H LYS 52 OK 25 99 - 25 - 8140/4.0=3, 3.2/6648=3...(11) QG2 ILE 23 - H LYS 52 OK 24 99 - 25 - 8140/4.0=4, 1494/3.0=3...(10) QD2 LEU 36 - H LYS 52 OK 22 100 - 22 - 2.1/6650=4, 1494/3.0=2...(9) QD1 ILE 11 - H LYS 52 OK 20 82 - 24 - 8935/8327=4, 2.1/6646=2...(10) QD1 ILE 23 - H LYS 52 OK 15 59 - 25 - 2.1/6649=3, 8935/8327=3...(9) QD2 LEU 109 - H LYS 52 poor 9 59 - 16 - 3.1/6640=3, 3029/4.2=2...(5) QG2 ILE 90 - H LYS 52 lone 9 98 - 9 - Peak 6648 from nnoeabs.peaks (0.94, 8.09, 121.12 ppm; 3.98 A): 3 out of 8 assignments used, quality = 0.94: * HG3 LYS 52 + H LYS 52 OK 86 100 - 86 - 4.9=53, 2.9/6645=13...(16) HB2 LEU 15 + H LYS 52 OK 35 95 - 37 - 1495/3.0=5, 1.8/6649=5...(12) QG1 VAL 14 + H LYS 52 OK 32 99 - 33 - 2.1/6642=4, 1495/3.0=4...(15) HG13 ILE 28 - H LYS 52 OK 25 97 - 26 - 1495/3.0=3, 1.8/6649=3...(10) QG1 VAL 76 - H LYS 52 OK 22 100 - 22 - 10929/4.9=3, 1495/3.0=3...(10) QG2 ILE 67 - H LYS 52 OK 19 57 - 34 - 3.2/9424=8, 3.2/6649=4...(14) QG2 THR 74 - H LYS 52 OK 11 90 - 12 - 3.2/9424=2, 1495/3.0=1 QG1 VAL 25 - H LYS 52 poor 10 68 - 15 - 2.1/6643=2, 10427/3.6=2...(5) Peak 6649 from nnoeabs.peaks (1.24, 8.09, 121.12 ppm; 4.23 A): 3 out of 9 assignments used, quality = 0.94: * HD2 LYS 52 + H LYS 52 OK 83 100 - 83 - 6.0=35, 1.8/1561=15...(17) HG12 ILE 67 + H LYS 52 OK 41 100 - 41 - 4.0/9424=7, 2.1/6647=5...(16) HB3 LEU 15 + H LYS 52 OK 36 93 - 39 - 1.8/6648=6, 382/4.9=5...(12) HG13 ILE 23 - H LYS 52 OK 25 96 - 26 - 8142/4.0=5, 1523/4.0=3...(11) HG12 ILE 28 - H LYS 52 OK 23 84 - 27 - 1.8/6648=4, 772/4.9=4...(11) HB2 LEU 83 - H LYS 52 OK 19 100 - 19 - 4.2/6654=10, 3.1/10594=1 HG2 LYS 84 - H LYS 52 OK 19 61 - 31 - 5.1/6654=8, 4.0/10663=5...(8) HG2 LYS 58 - H LYS 52 poor 6 63 - 10 - 1.8/6640=2 HB ILE 61 - H LYS 52 lone 5 79 - 7 - Peak 6650 from nnoeabs.peaks (1.16, 8.09, 121.12 ppm; 3.81 A): 5 out of 10 assignments used, quality = 0.91: * HD3 LYS 52 + H LYS 52 OK 74 100 - 74 - 6.0=25, 1.8/1550=14...(15) HB2 LYS 98 + H LYS 52 OK 32 99 - 32 - 10152/3.6=8, 3.0/6645=5...(12) QD1 LEU 36 + H LYS 52 OK 23 99 - 23 - 2.1/6647=2, 1535/4.9=2...(11) HG3 ARG 66 + H LYS 52 OK 21 84 - 25 - 3.8/6634=5, 2062/3.6=3...(12) HB VAL 14 + H LYS 52 OK 17 68 - 25 - 2.1/6648=4, 2.1/6642=4...(10) HG2 LYS 13 - H LYS 52 OK 16 99 - 16 - 3.0/6640=2, 3.0/6640=2...(8) HG3 LYS 13 - H LYS 52 OK 16 99 - 16 - 3.0/6640=2, 3.0/6640=2...(8) HB2 LEU 12 - H LYS 52 OK 15 88 - 17 - 8768/4.0=3, 3.1/1489=2...(7) HG2 LYS 88 - H LYS 52 OK 11 59 - 18 - 4.9/6635=6, 3.0/6646=3...(4) QG2 THR 5 - H LYS 52 lone 2 87 - 2 - Peak 6653 from nnoeabs.peaks (8.38, 8.09, 121.12 ppm; 3.39 A): 5 out of 7 assignments used, quality = 0.85: * H ASP 53 + H LYS 52 OK 62 100 - 62 - 4.7=39, 4.7/6645=6...(11) H ALA 73 + H LYS 52 OK 27 100 - 27 - 9902/8327=4, 1500/3.0=3...(10) H ASP 18 + H LYS 52 OK 24 96 - 25 - 6660=8, 6661/3.0=3...(10) H TRP 48 + H LYS 52 OK 23 79 - 29 - 3.0/9424=9, 1500/3.0=2...(13) H VAL 103 + H LYS 52 OK 10 99 - 10 - 1500/3.0=1, 1527/4.0=1 H GLU 110 - H LYS 52 poor 9 79 - 12 - 4.2/6640=2 H ILE 77 - H LYS 52 poor 9 61 - 14 - 3.9/6640=2, 7097/4.0=1...(7) Peak 6654 from nnoeabs.peaks (7.64, 8.09, 121.12 ppm; 3.89 A): 2 out of 7 assignments used, quality = 0.54: H LYS 84 + H LYS 52 OK 33 91 - 37 - 6678=10, 2.9/10663=6...(12) * H GLU 54 + H LYS 52 OK 31 100 - 32 - 4.6/6660=10, 6678=9...(5) H GLU 94 - H LYS 52 lone 5 99 - 5 - 1447/3.6=2 HE22 GLN 96 - H LYS 52 lone 4 100 - 4 - HD21 ASN 108 - H LYS 52 lone 4 100 - 4 - HE21 GLN 19 - H LYS 52 lone 3 100 - 3 - HD21 ASN 20 - H LYS 52 lone 3 100 - 3 - Peak 6655 from nnoeabs.peaks (8.38, 8.38, 117.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 53 + H ASP 53 OK 100 100 - 100 H ASP 18 + H ASP 18 OK 85 85 - 100 Peak 6656 from nnoeabs.peaks (3.46, 8.38, 117.91 ppm; 3.97 A): 6 out of 12 assignments used, quality = 0.88: HA LEU 51 + H ASP 53 OK 50 97 - 52 - 3.6/6660=14, 2.9/6658=8...(11) * HA GLN 49 + H ASP 53 OK 41 100 - 41 - 8317=7, 3.6/9382=5...(12) HA ARG 66 + H ASP 53 OK 34 100 - 35 - 9421/4.8=6, 3.0/9448=5...(9) HA LEU 51 + H ASP 18 OK 17 86 - 20 - 3.6/6660=5, 2.9/6658=4...(4) HA GLN 49 + H ASP 18 OK 14 92 - 15 - 3.6/9382=2, 8317=2...(5) HA ALA 95 + H ASP 53 OK 13 93 - 14 - 6677/4.6=2, 9420/3.6=2...(6) HB3 TRP 80 - H ASP 53 lone 9 94 - 10 - 9420/3.6=1, 1504/4.7=1...(5) HA ARG 66 - H ASP 18 poor 9 92 - 10 - 3.0/9448=2 HB2 SER 38 - H ASP 53 poor 7 71 - 10 - 1.8/6657=2, 4.6/6658=1 HA ALA 95 - H ASP 18 lone 2 81 - 3 - HB2 SER 38 - H ASP 18 lone 2 60 - 3 - HB3 TRP 80 - H ASP 18 lone 2 83 - 2 - Peak 6657 from nnoeabs.peaks (3.70, 8.38, 117.91 ppm; 4.02 A): 4 out of 18 assignments used, quality = 0.72: * HA GLN 50 + H ASP 53 OK 49 100 - 49 - 1398=21, 1400/4.0=15...(7) HA LEU 55 + H ASP 53 OK 24 99 - 24 - 3.0/6674=11, ~6695=3...(7) HA LEU 83 + H ASP 53 OK 15 98 - 15 - 3.6/6673=5, 1608/4.0=2...(5) HA GLN 50 + H ASP 18 OK 14 92 - 15 - 1398=6, 3.6/6658=3, 3.0/9382=3 HA GLN 96 - H ASP 53 lone 10 100 - 10 - 10960/4.6=2, 1608/4.0=2 HB3 SER 38 - H ASP 53 lone 8 100 - 8 - 1.8/6659=2, 4.6/6658=1 HD2 PRO 35 - H ASP 53 lone 8 100 - 8 - 1608/4.0=2, 1602/4.0=1 HA GLU 63 - H ASP 53 lone 7 85 - 8 - 1962/9448=1 HD2 PRO 35 - H ASP 18 lone 5 92 - 6 - 961/3.6=2, 3.6/6192=2 HA LEU 55 - H ASP 18 lone 4 90 - 5 - 3.0/6674=2 HB3 PHE 79 - H ASP 53 lone 4 73 - 6 - 2.4/6658=2 HA LEU 83 - H ASP 18 lone 4 88 - 4 - 3.6/6673=1 HA GLU 63 - H ASP 18 lone 4 74 - 5 - HA GLN 96 - H ASP 18 lone 3 92 - 3 - HB3 PHE 79 - H ASP 18 lone 3 62 - 4 - 9992/4.6=2 HB3 SER 38 - H ASP 18 lone 3 92 - 3 - HA2 GLY 97 - H ASP 53 lone 1 71 - 2 - HA2 GLY 97 - H ASP 18 lone 1 60 - 1 - Peak 6658 from nnoeabs.peaks (7.70, 8.38, 117.91 ppm; 4.22 A): 8 out of 12 assignments used, quality = 0.87: * H LEU 51 + H ASP 53 OK 55 100 - 55 - 3.6/1398=14, 6631/4.7=12...(12) H VAL 69 + H ASP 53 OK 27 98 - 27 - 6637/4.7=5, 3.0/9789=4...(10) H LEU 51 + H ASP 18 OK 23 92 - 25 - 6632=4, 4.6/6660=4...(6) QD PHE 79 + H ASP 53 OK 14 99 - 14 - 6637/4.7=2, 10836/4.8=2 H VAL 69 + H ASP 18 OK 13 88 - 15 - 3.0/9789=4, 6920/3.0=3...(5) H TYR 39 + H ASP 53 OK 12 96 - 13 - 6474/4.0=3, 4.0/1603=2...(6) HE3 TRP 16 + H ASP 53 OK 12 96 - 12 - 8839/4.8=3, 8653/3.6=3...(4) H LYS 84 + H ASP 53 OK 11 63 - 17 - 9426/3.6=3, 6637/4.7=3...(5) QD PHE 79 - H ASP 18 lone 4 90 - 5 - H LYS 84 - H ASP 18 lone 4 53 - 8 - H TYR 39 - H ASP 18 lone 4 85 - 4 - HE3 TRP 16 - H ASP 18 lone 3 86 - 3 - Peak 6659 from nnoeabs.peaks (3.47, 8.38, 117.91 ppm; 3.97 A): 7 out of 12 assignments used, quality = 0.89: * HA LEU 51 + H ASP 53 OK 51 100 - 52 - 3.6/6660=14, 2.9/6658=8...(11) HA GLN 49 + H ASP 53 OK 40 97 - 41 - 8317=7, 3.6/9382=5...(12) HA ARG 66 + H ASP 53 OK 33 98 - 34 - 9421/4.8=5, 3.0/9448=5...(8) HA LEU 51 + H ASP 18 OK 18 92 - 20 - 3.6/6660=5, 2.9/6658=4...(4) HA ALA 95 + H ASP 53 OK 14 100 - 14 - 6677/4.6=2, 9420/3.6=2...(6) HA GLN 49 + H ASP 18 OK 13 86 - 15 - 3.6/9382=2, 5.5/9363=2...(5) HB3 TRP 80 + H ASP 53 OK 10 100 - 10 - 9420/3.6=1, 1504/4.7=1...(5) HB2 SER 38 - H ASP 53 poor 10 93 - 11 - 1.8/6657=2, 4.6/6658=1 HA ARG 66 - H ASP 18 poor 9 88 - 10 - 3.0/9448=2 HA ALA 95 - H ASP 18 lone 3 91 - 3 - HB2 SER 38 - H ASP 18 lone 3 81 - 3 - HB3 TRP 80 - H ASP 18 lone 2 92 - 2 - Peak 6660 from nnoeabs.peaks (8.09, 8.38, 117.91 ppm; 3.35 A): 4 out of 8 assignments used, quality = 0.79: * H LYS 52 + H ASP 53 OK 60 100 - 60 - 4.7=37, 6645/4.7=6...(11) H LYS 52 + H ASP 18 OK 22 92 - 23 - 6653=7, 3.0/6661=2...(9) H ASN 87 + H ASP 53 OK 19 100 - 19 - 1490/3.6=3, 1517/4.7=3...(5) H THR 8 + H ASP 53 OK 17 91 - 19 - 1490/3.6=3, 1505/4.7=2...(7) H LEU 109 - H ASP 53 lone 6 63 - 9 - H ASN 87 - H ASP 18 lone 4 92 - 4 - H THR 8 - H ASP 18 lone 3 79 - 4 - H LEU 109 - H ASP 18 lone 1 53 - 2 - Peak 6661 from nnoeabs.peaks (3.15, 8.38, 117.91 ppm; 4.24 A): 1 out of 18 assignments used, quality = 1.00: * HA LYS 52 + H ASP 53 OK 100 100 - 100 - 3.6=100 HA LYS 52 - H ASP 18 OK 28 92 - 31 - 3.0/6660=6, 1500=5...(9) HB2 TRP 16 - H ASP 53 OK 15 95 - 16 - 8832/4.8=3, 1506/4.7=2...(6) HB3 ASP 46 - H ASP 53 OK 15 97 - 15 - 1.8/6672=3, 4.6/9448=2...(7) HB3 TRP 42 - H ASP 53 OK 14 96 - 15 - 1518/4.7=3, 1506/4.7=3...(5) HB2 TRP 42 - H ASP 53 OK 14 96 - 15 - 1518/4.7=3, 1506/4.7=3...(5) HB3 PHE 99 - H ASP 53 poor 7 70 - 11 - 1506/4.7=2, 1540/4.8=2...(5) HB2 HIS 59 - H ASP 53 lone 5 82 - 6 - HB3 HIS 59 - H ASP 53 lone 5 79 - 6 - HB3 ASP 46 - H ASP 18 lone 3 86 - 3 - HB3 PHE 99 - H ASP 18 lone 3 59 - 5 - 10164/4.9=1, 10164/4.9=1 HB2 TRP 16 - H ASP 18 lone 3 84 - 3 - HB3 ASN 85 - H ASP 53 lone 2 70 - 3 - HB3 TRP 42 - H ASP 18 lone 2 85 - 3 - HB2 TRP 42 - H ASP 18 lone 2 85 - 3 - HB2 HIS 59 - H ASP 18 lone 1 70 - 2 - HB3 HIS 59 - H ASP 18 lone 1 67 - 2 - HB3 ASN 85 - H ASP 18 lone 1 59 - 1 - Peak 6662 from nnoeabs.peaks (0.47, 8.38, 117.91 ppm; 3.76 A): 4 out of 12 assignments used, quality = 0.91: * HB2 LYS 52 + H ASP 53 OK 71 100 - 72 - 4.7=53, 4.0/6660=11...(9) QD2 LEU 51 + H ASP 53 OK 44 100 - 45 - 1481/4.7=8, 10421=7...(11) HB2 LYS 52 + H ASP 18 OK 26 92 - 28 - 1.8/1527=4, 4.0/6660=4...(11) HG3 LYS 98 + H ASP 53 OK 19 100 - 19 - 1492/3.6=3, 6645/4.7=3...(6) HG12 ILE 77 - H ASP 53 OK 17 82 - 21 - 2.1/11125=4, 1492/3.6=3...(8) QD2 LEU 51 - H ASP 18 OK 16 92 - 18 - 10421=3, 4.6/6658=2...(6) QG2 VAL 14 - H ASP 53 OK 15 79 - 19 - 1492/3.6=3, 1530/4.8=2...(7) QD2 LEU 15 - H ASP 53 OK 14 73 - 19 - 406/4.8=3, 1492/3.6=3...(8) QD2 LEU 15 - H ASP 18 poor 8 62 - 12 - 8823/4.6=2, 394/4.9=2...(5) HG3 LYS 98 - H ASP 18 lone 7 92 - 7 - 10303/4.9=1 QG2 VAL 14 - H ASP 18 lone 6 67 - 9 - 10303/4.9=1, 8091/4.6=1 HG12 ILE 77 - H ASP 18 lone 3 70 - 4 - Peak 6663 from nnoeabs.peaks (1.40, 8.38, 117.91 ppm; 3.56 A): 9 out of 26 assignments used, quality = 0.93: * HB3 LYS 52 + H ASP 53 OK 65 100 - 65 - 4.7=45, 4.0/6660=10...(8) HG LEU 17 + H ASP 18 OK 27 88 - 31 - 467/3.6=9, 2.1/489=7...(8) HB3 LYS 52 + H ASP 18 OK 27 92 - 30 - 1527=4, 4.0/6660=4...(13) HG LEU 70 + H ASP 53 OK 22 73 - 30 - 2.1/9843=8, 1493/3.6=4...(9) HG13 ILE 11 + H ASP 18 OK 17 70 - 24 - 3.2/8736=4, 2.1/8744=3...(12) HG LEU 17 + H ASP 53 OK 16 98 - 17 - 2.1/489=2, 3.0/465=2...(8) HG13 ILE 11 + H ASP 53 OK 13 82 - 15 - 3.2/8736=2, 2.1/8744=2...(6) QB ALA 47 + H ASP 53 OK 11 73 - 16 - 8308/3.6=3, 10904/4.7=2...(5) HB2 LYS 88 + H ASP 53 OK 10 100 - 10 - 6646/4.7=1, 1493/3.6=1...(4) HG3 LYS 84 - H ASP 53 poor 9 92 - 10 - 5.1/6673=2, 6646/4.7=1 HG3 LYS 84 - H ASP 18 poor 9 80 - 11 - 462/4.6=2, 446/3.6=2...(6) HD3 LYS 58 - H ASP 53 poor 9 70 - 13 - 1816/3.0=2, 5.0/6670=1, ~1783=1 HD3 LYS 84 - H ASP 53 lone 8 87 - 10 - 6.2/6673=1, 1493/3.6=1...(6) HD3 LYS 84 - H ASP 18 poor 7 75 - 10 - 462/4.6=2, 446/3.6=1...(5) QB ALA 64 - H ASP 53 lone 7 92 - 8 - QB ALA 64 - H ASP 18 lone 7 80 - 8 - 4.6/490=1 HB2 LYS 88 - H ASP 18 lone 6 92 - 6 - HG3 LYS 31 - H ASP 53 lone 6 85 - 7 - HG2 LYS 31 - H ASP 53 lone 6 81 - 7 - QB ALA 47 - H ASP 18 lone 5 62 - 8 - 3.6/6674=1, ~7418=1 HG LEU 70 - H ASP 18 lone 5 62 - 8 - 2.1/9843=2, 5.0/10479=1 HD3 LYS 58 - H ASP 18 lone 3 59 - 4 - HG3 LYS 31 - H ASP 18 lone 2 74 - 3 - HG2 LYS 31 - H ASP 18 lone 1 69 - 2 - QB ALA 3 - H ASP 18 lone 1 89 - 1 - QB ALA 3 - H ASP 53 lone 1 99 - 1 - Peak 6664 from nnoeabs.peaks (0.79, 8.38, 117.91 ppm; 4.92 A): 2 out of 22 assignments used, quality = 1.00: * HG2 LYS 52 + H ASP 53 OK 100 100 - 100 - 4.8=100 QG2 VAL 69 + H ASP 53 OK 50 97 - 51 - 11169/4.7=9, 4.2/10479=6...(14) HG2 LYS 52 - H ASP 18 OK 37 92 - 40 - 1538=6, 2.9/1527=5...(11) QD1 ILE 67 - H ASP 53 OK 35 99 - 35 - 8431/4.7=7, 1494/3.6=5...(8) HB3 LEU 55 - H ASP 53 OK 33 87 - 39 - 4.0/6674=12, 11008/3.6=9...(7) QG2 ILE 23 - H ASP 53 OK 30 99 - 30 - 11154=6, 8140/4.7=5...(8) QG2 ILE 28 - H ASP 53 OK 29 99 - 29 - 11154=5, 8140/4.7=4...(8) QD1 ILE 11 - H ASP 18 OK 27 70 - 39 - 2.9/8736=7, 8052/4.6=4...(14) QG2 VAL 69 - H ASP 18 OK 25 86 - 29 - 3.2/9789=5, 9800/3.0=4...(7) QD2 LEU 36 - H ASP 53 OK 24 100 - 24 - 2.1/6667=3, 8247/4.8=3...(7) QD1 ILE 11 - H ASP 53 OK 24 82 - 29 - 2.9/8736=5, 1503/3.6=3...(11) QD1 ILE 23 - H ASP 53 OK 15 59 - 25 - 3.3/11154=5, 8144/4.7=3...(9) QG2 ILE 90 - H ASP 53 OK 15 98 - 15 - 11154=2, 3.2/9451=1 QD2 LEU 36 - H ASP 18 OK 12 92 - 13 - 9160/3.6=4, 2.1/6667=1 QD2 LEU 109 - H ASP 53 OK 10 59 - 17 - 10739/4.6=2, 2.1/3042=2...(6) QD1 ILE 67 - H ASP 18 poor 9 90 - 10 - 10468/9843=1 QG2 ILE 28 - H ASP 18 lone 9 89 - 10 - 11154=2 QG2 ILE 23 - H ASP 18 lone 8 89 - 9 - 11154=2, 3.3/8744=1 HB3 LEU 55 - H ASP 18 lone 7 75 - 10 - 4.0/6674=3, 3.0/6657=1 QG2 ILE 90 - H ASP 18 lone 5 88 - 6 - QD1 ILE 23 - H ASP 18 lone 5 49 - 10 - 3.3/11154=1, 8744=1 QD2 LEU 109 - H ASP 18 lone 2 49 - 5 - Peak 6665 from nnoeabs.peaks (0.94, 8.38, 117.91 ppm; 4.74 A): 1 out of 16 assignments used, quality = 0.98: * HG3 LYS 52 + H ASP 53 OK 98 100 - 98 - 4.8=95, 4.9/6660=13...(9) HG3 LYS 52 - H ASP 18 OK 35 92 - 38 - 1549=6, 2.9/1527=5...(11) HB2 LEU 15 - H ASP 53 OK 29 95 - 30 - 1495/3.6=6, 1533/4.8=5...(7) QG1 VAL 76 - H ASP 53 OK 29 100 - 29 - 10929/4.8=5, 1495/3.6=3...(8) QG1 VAL 14 - H ASP 53 OK 27 99 - 27 - 1495/3.6=5, 1533/4.8=4...(7) HG13 ILE 28 - H ASP 53 OK 25 97 - 25 - 1533/4.8=4, 1495/3.6=4...(6) QG2 THR 74 - H ASP 53 OK 21 90 - 24 - 4.0/6674=5, 2.1/8486=3...(8) QG1 VAL 76 - H ASP 18 OK 15 92 - 16 - 10985/4.6=2, 9930/4.6=2...(6) HB2 LEU 15 - H ASP 18 OK 13 84 - 16 - 390/4.9=4, 376/4.9=3...(5) QG2 ILE 67 - H ASP 53 OK 13 57 - 22 - 9746/3.6=4, 8427/4.7=3...(6) HG13 ILE 28 - H ASP 18 poor 9 86 - 10 - 9043/3.6=3, 3.2/11154=1 QG1 VAL 25 - H ASP 53 poor 9 68 - 13 - 8948/4.7=2, 8945/4.7=2...(5) QG1 VAL 14 - H ASP 18 lone 8 90 - 9 - 2.1/6662=1, 4.2/8820=1 QG2 THR 74 - H ASP 18 poor 8 78 - 10 - 4.0/7043=2, 2.1/8486=1 QG1 VAL 25 - H ASP 18 lone 4 57 - 7 - QG2 ILE 67 - H ASP 18 lone 3 48 - 6 - Peak 6667 from nnoeabs.peaks (1.16, 8.38, 117.91 ppm; 4.79 A): 6 out of 20 assignments used, quality = 0.93: * HD3 LYS 52 + H ASP 53 OK 63 100 - 63 - 1571=12, 1561/4.7=12...(11) HD3 LYS 52 + H ASP 18 OK 36 92 - 39 - 1571=7, 1.8/1560=5...(13) HB2 LYS 98 + H ASP 53 OK 31 99 - 31 - 2701/4.7=5, 1497/3.6=4...(8) QD1 LEU 36 + H ASP 53 OK 27 99 - 27 - 1535/4.8=4, 1546/4.8=3...(7) HG3 ARG 66 + H ASP 53 OK 25 84 - 30 - 3.8/6656=6, 4.6/9448=5...(8) HB2 LEU 12 + H ASP 53 OK 23 88 - 26 - 8768/4.7=4, 3.1/8080=3...(9) HB2 LEU 12 - H ASP 18 OK 21 76 - 28 - 204/4.6=5, 3.1/8080=4...(7) HG3 LYS 13 - H ASP 53 OK 21 99 - 21 - 3.9/6672=2, 3.9/6671=2...(8) HG2 LYS 13 - H ASP 53 OK 21 99 - 21 - 3.9/6672=2, 3.9/6671=2...(8) HB VAL 14 - H ASP 53 OK 16 68 - 23 - 350/4.8=3, 349/4.7=3...(8) QD1 LEU 36 - H ASP 18 OK 11 90 - 12 - 9158/3.6=4 HB2 LYS 98 - H ASP 18 lone 8 89 - 9 - 3.0/6662=1 HG2 LYS 88 - H ASP 53 poor 7 59 - 12 - 3.0/6663=1, 6650/4.7=1...(7) HG2 LYS 13 - H ASP 18 lone 6 90 - 7 - HG3 LYS 13 - H ASP 18 lone 6 90 - 7 - HG3 ARG 66 - H ASP 18 lone 6 72 - 8 - 4.6/9448=2, 3.8/6656=2 HB VAL 14 - H ASP 18 lone 4 57 - 6 - 2.1/6662=1 HG2 LYS 88 - H ASP 18 lone 3 49 - 5 - QG2 THR 5 - H ASP 53 lone 3 87 - 3 - QG2 THR 5 - H ASP 18 lone 1 75 - 1 - Peak 6670 from nnoeabs.peaks (4.10, 8.38, 117.91 ppm; 3.18 A): 1 out of 10 assignments used, quality = 1.00: * HA ASP 53 + H ASP 53 OK 100 100 - 100 - 3.0=100 HA GLU 110 - H ASP 53 OK 20 85 - 24 - 1594=3, 1610/4.0=3...(12) HA LYS 58 - H ASP 53 OK 12 100 - 12 - 6681/4.6=2, 9562/3.6=2...(5) HA ASP 53 - H ASP 18 lone 9 92 - 10 - 1594=2, 3.0/6672=2...(4) HA VAL 6 - H ASP 53 lone 7 100 - 7 - 1610/4.0=1, 3.6/6674=1 HB THR 8 - H ASP 53 lone 6 92 - 7 - 4.0/6660=2, 96/4.7=1 HA LYS 58 - H ASP 18 lone 2 91 - 2 - HB THR 8 - H ASP 18 lone 2 80 - 2 - HA VAL 6 - H ASP 18 lone 2 92 - 2 - HA GLU 110 - H ASP 18 lone 1 74 - 1 - Peak 6671 from nnoeabs.peaks (2.48, 8.38, 117.91 ppm; 3.20 A): 2 out of 20 assignments used, quality = 0.70: * HB2 ASP 53 + H ASP 53 OK 66 100 - 66 - 4.0=51, 1.8/6672=23...(4) HG3 GLN 49 + H ASP 53 OK 13 79 - 17 - 3.5/9363=5, 3.5/9448=3...(5) HB2 ASP 53 - H ASP 18 lone 9 92 - 10 - 1.8/6672=3, 1603=3...(4) HE3 LYS 13 - H ASP 53 lone 9 100 - 8 - 1.8/6672=2, 1596/3.0=1 HB3 TYR 39 - H ASP 53 lone 7 79 - 9 - 1604/3.0=2, 1603=2, 1606/4.0=2 HG3 GLN 86 - H ASP 53 lone 7 85 - 8 - 4.9/6660=2, 3369/4.7=1 HG3 GLN 49 - H ASP 18 lone 5 67 - 7 - 3.5/9363=2, 3.5/9448=1 HB2 ASP 65 - H ASP 53 lone 5 87 - 5 - 4.6/9448=2, 3.0/490=1 HB2 ASP 65 - H ASP 18 lone 4 75 - 5 - 3.0/490=2 HE3 LYS 98 - H ASP 53 lone 4 70 - 5 - 3.6/6662=1 HE2 LYS 98 - H ASP 53 lone 3 63 - 5 - 3.6/6662=1 HG3 GLN 81 - H ASP 53 lone 3 95 - 3 - HB3 ASN 20 - H ASP 18 lone 3 62 - 4 - HE3 LYS 13 - H ASP 18 lone 3 92 - 3 - HG3 GLN 81 - H ASP 18 lone 2 84 - 2 - HB3 ASN 20 - H ASP 53 lone 2 73 - 3 - HG3 GLN 86 - H ASP 18 lone 2 74 - 2 - HB3 TYR 39 - H ASP 18 lone 2 67 - 3 - HE3 LYS 98 - H ASP 18 lone 2 59 - 3 - HE2 LYS 98 - H ASP 18 lone 1 53 - 3 - Peak 6672 from nnoeabs.peaks (2.56, 8.38, 117.91 ppm; 3.18 A): 1 out of 8 assignments used, quality = 0.63: * HB3 ASP 53 + H ASP 53 OK 63 100 - 63 - 4.0=51, 1.8/1603=17...(4) HG3 GLU 75 - H ASP 53 poor 9 85 - 11 - 6683/4.6=3, 1597/3.0=2 HB3 ASP 53 - H ASP 18 lone 9 92 - 9 - 1609=3, 1.8/1603=2...(4) HB2 ASP 46 - H ASP 53 lone 6 91 - 6 - 1.8/6661=1, 1330/3.6=1 HE2 LYS 13 - H ASP 53 lone 6 73 - 8 - 1.8/6671=2, 1597/3.0=1 HG3 GLU 75 - H ASP 18 lone 2 74 - 3 - HE2 LYS 13 - H ASP 18 lone 2 62 - 2 - HB2 ASP 46 - H ASP 18 lone 1 79 - 1 - Peak 6673 from nnoeabs.peaks (7.64, 8.38, 117.91 ppm; 3.21 A): 4 out of 14 assignments used, quality = 0.75: * H GLU 54 + H ASP 53 OK 60 100 - 60 - 4.6=33, 6681/3.0=13...(9) H LYS 84 + H ASP 53 OK 22 91 - 24 - 6680=7, 6654/4.7=5...(8) H GLU 54 + H ASP 18 OK 11 92 - 12 - 6680=4, 4.5/6672=1...(4) HE21 GLN 19 + H ASP 18 OK 11 91 - 12 - 10305/3.9=4, 10305/3.9=4 H LYS 84 - H ASP 18 lone 6 79 - 7 - 6680=2 HE22 GLN 96 - H ASP 53 lone 6 100 - 6 - H GLU 94 - H ASP 53 lone 5 99 - 5 - HD21 ASN 20 - H ASP 18 lone 5 92 - 5 - 10305/3.9=1, 10305/3.9=1 HD21 ASN 108 - H ASP 53 lone 4 100 - 4 - HD21 ASN 20 - H ASP 53 lone 4 100 - 4 - HE21 GLN 19 - H ASP 53 lone 3 100 - 3 - HE22 GLN 96 - H ASP 18 lone 2 92 - 2 - HD21 ASN 108 - H ASP 18 lone 2 92 - 2 - H GLU 94 - H ASP 18 lone 1 90 - 1 - Peak 6674 from nnoeabs.peaks (8.44, 8.38, 117.91 ppm; 2.91 A): 0 out of 14 assignments used, low quality = 0.31: ! H LEU 55 - H ASP 53 OK 23 100 - 23 - 6694=7, 4.6/6673=5...(5) H ASN 78 - H ASP 53 OK 11 99 - 11 - 6694=4, 1501/3.6=2...(4) H THR 74 - H ASP 53 poor 9 75 - 12 - 7043=3, 3.6/2328=2...(4) H TRP 48 - H ASP 53 lone 6 79 - 8 - 1501/3.6=2, 9312/4.7=1 H LEU 55 - H ASP 18 lone 5 92 - 5 - 6694=2 H TRP 48 - H ASP 18 lone 4 67 - 6 - H ASP 82 - H ASP 53 lone 4 94 - 4 - H HIS 7 - H ASP 53 lone 4 75 - 5 - 4.7/6660=1 H ALA 22 - H ASP 53 lone 3 97 - 4 - 1501/3.6=2 H THR 74 - H ASP 18 lone 3 64 - 5 - 7043=1 H ALA 22 - H ASP 18 lone 2 86 - 3 - H ASN 78 - H ASP 18 lone 2 89 - 2 - H ASP 82 - H ASP 18 lone 2 83 - 2 - H HIS 7 - H ASP 18 lone 1 64 - 2 - Peak 6675 from nnoeabs.peaks (7.64, 7.64, 120.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H LYS 84 + H LYS 84 OK 76 76 - 100 Peak 6676 from nnoeabs.peaks (3.70, 7.64, 120.64 ppm; 3.85 A): 4 out of 18 assignments used, quality = 0.95: HA LEU 83 + H LYS 84 OK 84 84 - 100 - 3.6=100 HA LEU 55 + H GLU 54 OK 38 99 - 38 - 3.0/6696=13, 3.6/6713=10...(10) HA GLN 96 + H GLU 54 OK 29 100 - 29 - 10960=4, 3.0/9469=4...(13) * HA GLN 50 + H GLU 54 OK 28 100 - 28 - 1400/4.5=12, 1398/4.6=9...(4) HB3 PHE 79 - H LYS 84 OK 19 59 - 32 - 11096/4.9=5, 10542/4.2=4...(12) HA LEU 83 - H GLU 54 OK 18 98 - 18 - 10559=2, 1608/4.5=2...(9) HA LEU 55 - H LYS 84 OK 14 86 - 16 - 3.0/6696=4, 3.6/6713=3...(5) HA GLN 96 - H LYS 84 OK 13 88 - 15 - 3.0/7201=2, 10960=2...(7) HA GLU 63 - H LYS 84 OK 12 70 - 18 - 3.0/7460=3, 10542/4.2=2...(5) HA GLN 50 - H LYS 84 OK 10 89 - 11 - 10542/4.2=1, 10546/4.2=1...(4) HA GLU 63 - H GLU 54 poor 10 85 - 12 - HD2 PRO 35 - H GLU 54 lone 9 100 - 9 - 6702/4.6=2, 1608/4.5=1 HB3 SER 38 - H GLU 54 lone 8 100 - 8 - 1.8/6677=2 HD2 PRO 35 - H LYS 84 lone 7 88 - 8 - 10542/4.2=1, 10546/4.2=1 HA2 GLY 97 - H LYS 84 lone 5 57 - 8 - 3.6/9452=1, 10542/4.2=1 HB3 SER 38 - H LYS 84 lone 3 89 - 4 - HB3 PHE 79 - H GLU 54 lone 2 73 - 3 - HA2 GLY 97 - H GLU 54 lone 2 71 - 3 - Peak 6677 from nnoeabs.peaks (3.47, 7.64, 120.64 ppm; 3.81 A): 6 out of 12 assignments used, quality = 0.80: * HA LEU 51 + H GLU 54 OK 38 100 - 38 - 1447=13, 3.6/6654=9...(9) HA LEU 51 + H LYS 84 OK 26 89 - 29 - 3.6/6654=10, 1447=9, 3.9/9471=1 HA GLN 49 + H GLU 54 OK 24 97 - 24 - 1447=7, 6659/4.6=3...(9) HA ARG 66 + H GLU 54 OK 20 98 - 20 - 3.6/6690=4, 6659/4.6=3...(7) HA ALA 95 + H GLU 54 OK 19 100 - 19 - 2.9/7190=5, 3.6/7201=3...(7) HA ALA 95 + H LYS 84 OK 12 88 - 13 - 2.9/7190=4, 3.6/7201=2...(4) HB3 TRP 80 - H LYS 84 lone 8 88 - 10 - 3.0/10006=4, 3.6/7160=1 HB2 SER 38 - H GLU 54 lone 8 93 - 9 - 9461/5.2=1, 9460/5.2=1 HA GLN 49 - H LYS 84 lone 8 83 - 10 - 1447=2, 1354/6654=1 HA ARG 66 - H LYS 84 lone 8 84 - 9 - 3.6/6690=2, 3.0/9469=1 HB3 TRP 80 - H GLU 54 lone 6 100 - 6 - HB2 SER 38 - H LYS 84 lone 2 78 - 3 - Peak 6678 from nnoeabs.peaks (8.09, 7.64, 120.64 ppm; 4.27 A): 5 out of 8 assignments used, quality = 0.83: H LYS 52 + H LYS 84 OK 42 89 - 48 - 6654=20, 10663/2.9=7...(14) * H LYS 52 + H GLU 54 OK 42 100 - 42 - 6654=19, 6660/4.6=12...(6) H ASN 87 + H LYS 84 OK 37 89 - 42 - 10051/2.9=17...(8) H LEU 109 + H LYS 84 OK 12 50 - 24 - 4.7/10739=8, 4.7/10740=7...(5) H ASN 87 + H GLU 54 OK 10 100 - 10 - 6660/4.6=4, 7527/4.5=1 H THR 8 - H GLU 54 poor 10 91 - 10 - 6660/4.6=3, 6055/3.6=2 H LEU 109 - H GLU 54 poor 8 63 - 12 - 4.7/10740=3, 4.7/10739=3...(5) H THR 8 - H LYS 84 lone 6 76 - 7 - 10663/2.9=1 Peak 6680 from nnoeabs.peaks (8.38, 7.64, 120.64 ppm; 3.08 A): 4 out of 14 assignments used, quality = 0.73: * H ASP 53 + H GLU 54 OK 56 100 - 56 - 4.6=30, 3.0/6681=12...(8) H ASP 53 + H LYS 84 OK 20 89 - 22 - 6673=7, 4.7/6654=4...(7) H ALA 73 + H LYS 84 OK 15 88 - 17 - 7034/2.9=3, 8488/4.9=2...(6) H ASP 18 + H GLU 54 OK 11 96 - 11 - 6673=3, 6672/4.5=1...(4) H ALA 73 - H GLU 54 lone 9 100 - 9 - H GLU 110 - H GLU 54 lone 7 79 - 9 - 7363/3.6=2, 2.9/6681=2...(4) H ASP 18 - H LYS 84 lone 6 81 - 7 - 6673=2 H VAL 103 - H GLU 54 lone 4 99 - 4 - H ILE 77 - H LYS 84 lone 4 49 - 8 - 7099/4.9=1 H ILE 77 - H GLU 54 lone 4 61 - 6 - 4.7/6696=2 H TRP 48 - H LYS 84 lone 3 64 - 5 - 9313/4.9=1, 3.0/9301=1 H GLU 110 - H LYS 84 lone 3 64 - 5 - H TRP 48 - H GLU 54 lone 3 79 - 3 - H VAL 103 - H LYS 84 lone 2 85 - 3 - Peak 6681 from nnoeabs.peaks (4.10, 7.64, 120.64 ppm; 3.41 A): 4 out of 10 assignments used, quality = 0.95: * HA ASP 53 + H GLU 54 OK 92 100 - 92 - 3.6=87, 3.0/6683=14...(6) HA LYS 58 + H GLU 54 OK 21 100 - 22 - 4.4/9532=7, 6695/4.6=4...(8) HA ASP 53 + H LYS 84 OK 12 89 - 14 - 3.0/6673=4, 1598=3...(4) HA GLU 110 + H GLU 54 OK 12 85 - 14 - 1610/4.5=3, 1604/4.5=2...(5) HA LYS 58 - H LYS 84 lone 7 88 - 8 - 4.4/9532=1, 1752/4.2=1 HA VAL 6 - H GLU 54 lone 7 100 - 7 - 1610/4.5=1 HB THR 8 - H GLU 54 lone 4 92 - 5 - HA GLU 110 - H LYS 84 lone 2 70 - 3 - HA VAL 6 - H LYS 84 lone 2 88 - 2 - HB THR 8 - H LYS 84 lone 2 77 - 2 - Peak 6682 from nnoeabs.peaks (2.48, 7.64, 120.64 ppm; 3.52 A): 2 out of 20 assignments used, quality = 0.73: * HB2 ASP 53 + H GLU 54 OK 68 100 - 68 - 4.5=47, 1.8/6683=20...(4) HB2 ASP 53 + H LYS 84 OK 13 89 - 15 - 1.8/6683=4, 1607=4...(5) HG3 GLN 86 - H LYS 84 poor 10 70 - 14 - 10018/4.6=4, 4.9/6678=3 HG3 GLN 49 - H GLU 54 poor 8 79 - 10 - 4.0/6677=3, 1596/3.6=2...(4) HB3 TYR 39 - H GLU 54 lone 6 79 - 8 - 1604/3.6=2, 1606/4.5=2...(4) HE3 LYS 13 - H GLU 54 lone 6 100 - 6 - 1596/3.6=1, 1.8/6683=1...(4) HG3 GLN 81 - H LYS 84 lone 5 80 - 7 - 10018/4.6=3 HE3 LYS 98 - H LYS 84 lone 5 56 - 9 - ~2737=1, 3.6/9471=1 HG3 GLN 86 - H GLU 54 lone 5 85 - 6 - HE2 LYS 98 - H LYS 84 lone 5 50 - 9 - ~2737=1, 3.6/9471=1 HG3 GLN 81 - H GLU 54 lone 4 95 - 4 - 3.0/6687=1 HB3 ASN 20 - H GLU 54 lone 3 73 - 4 - HB2 ASP 65 - H GLU 54 lone 2 87 - 3 - HE3 LYS 98 - H GLU 54 lone 2 70 - 3 - HG3 GLN 49 - H LYS 84 lone 2 64 - 3 - HE3 LYS 13 - H LYS 84 lone 2 88 - 2 - HE2 LYS 98 - H GLU 54 lone 2 63 - 2 - HB3 ASN 20 - H LYS 84 lone 1 59 - 2 - HB2 ASP 65 - H LYS 84 lone 1 72 - 2 - HB3 TYR 39 - H LYS 84 lone 1 64 - 2 - Peak 6683 from nnoeabs.peaks (2.56, 7.64, 120.64 ppm; 3.45 A): 3 out of 8 assignments used, quality = 0.78: * HB3 ASP 53 + H GLU 54 OK 66 100 - 66 - 4.5=44, 1.8/1607=16...(4) HG3 GLU 75 + H GLU 54 OK 28 85 - 33 - 2384/3.0=6, 1.8/6687=5...(15) HB3 ASP 53 + H LYS 84 OK 13 89 - 15 - 1613=4, 4.0/6673=3...(5) HG3 GLU 75 - H LYS 84 lone 6 70 - 8 - 2383/4.5=2, 1.8/6687=1 HB2 ASP 46 - H GLU 54 lone 4 91 - 5 - HE2 LYS 13 - H GLU 54 lone 4 73 - 5 - 1.8/6682=1, 1597/3.6=1 HB2 ASP 46 - H LYS 84 lone 1 76 - 1 - HE2 LYS 13 - H LYS 84 lone 1 59 - 2 - Peak 6684 from nnoeabs.peaks (4.04, 7.64, 120.64 ppm; 3.13 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 54 + H GLU 54 OK 100 100 - 100 - 3.0=100 HA GLU 75 - H GLU 54 OK 23 98 - 24 - 3.8/6683=4, 3.8/6687=2...(11) HA ALA 93 - H GLU 54 OK 14 81 - 18 - 2.1/2587=4, 3.0/7174=2...(8) HA GLU 54 - H LYS 84 OK 12 89 - 14 - 1614=3, 3.6/6696=2...(4) HA GLU 75 - H LYS 84 lone 8 84 - 9 - 7060/4.5=2, 3.0/10560=1 HA ALA 93 - H LYS 84 lone 3 65 - 5 - 2.1/2587=1 HA2 GLY 106 - H GLU 54 lone 1 71 - 1 - HA2 GLY 106 - H LYS 84 lone 0 57 - 0 - Peak 6685 from nnoeabs.peaks (1.96, 7.64, 120.64 ppm; 3.01 A): 5 out of 38 assignments used, quality = 0.84: * HB2 GLU 54 + H GLU 54 OK 66 100 - 66 - 4.0=41, 1.8/6686=12...(11) HB2 GLU 94 + H GLU 54 OK 25 88 - 29 - 1.8/6686=5, 3.0/2609=5...(10) HG13 ILE 90 + H GLU 54 OK 19 100 - 19 - 1.8/6686=4, 1616/3.0=3...(7) HB ILE 90 + H GLU 54 OK 12 77 - 15 - 3.0/6686=2, 1616/3.0=2...(6) HB3 GLU 101 + H GLU 54 OK 10 99 - 10 - 1.8/6687=2, 1616/3.0=2...(4) HB2 GLU 54 - H LYS 84 poor 9 89 - 10 - 3.0/6684=2, 1.8/6686=2...(6) HB2 GLU 94 - H LYS 84 poor 8 73 - 10 - 1.8/6686=2, 4.2/7190=2...(5) HG2 PRO 100 - H GLU 54 lone 8 100 - 8 - 2.3/10175=2, 3.8/10173=1 HG3 PRO 100 - H GLU 54 lone 8 100 - 8 - 2.3/10175=2, 3.8/10173=1 HB2 GLN 72 - H GLU 54 lone 7 68 - 10 - 4.5/9452=1 HB3 LEU 70 - H GLU 54 lone 6 99 - 6 - 6698/4.6=1, 9451/4.6=1 HB3 GLU 63 - H GLU 54 lone 6 97 - 6 - HG13 ILE 90 - H LYS 84 lone 5 88 - 6 - HB VAL 69 - H LYS 84 lone 5 82 - 7 - HB3 GLU 63 - H LYS 84 lone 5 83 - 6 - 4.0/7460=1 HB3 PRO 100 - H GLU 54 lone 5 61 - 7 - 2.3/10173=2, 1.8/6687=2 HB VAL 69 - H GLU 54 lone 4 96 - 5 - HB3 GLN 19 - H GLU 54 lone 4 88 - 4 - HB ILE 90 - H LYS 84 lone 3 62 - 5 - HB2 GLN 72 - H LYS 84 lone 3 54 - 6 - 4.6/6680=1, 10574/4.9=1 HB2 GLN 27 - H GLU 54 lone 3 94 - 3 - HB3 LEU 70 - H LYS 84 lone 3 87 - 3 - HB3 GLN 27 - H GLU 54 lone 3 91 - 3 - HB3 GLN 89 - H GLU 54 lone 2 100 - 2 - HB3 GLN 89 - H LYS 84 lone 2 88 - 3 - HB VAL 6 - H GLU 54 lone 2 63 - 3 - HB3 GLU 101 - H LYS 84 lone 2 86 - 2 - HB2 LYS 31 - H LYS 84 lone 2 74 - 3 - HG2 PRO 100 - H LYS 84 lone 2 88 - 2 - HG3 PRO 100 - H LYS 84 lone 2 88 - 2 - HG3 PRO 43 - H LYS 84 lone 2 61 - 3 - HB3 GLN 19 - H LYS 84 lone 2 73 - 2 - HB2 LYS 31 - H GLU 54 lone 1 90 - 2 - HB2 GLN 27 - H LYS 84 lone 1 79 - 2 - HB3 GLN 27 - H LYS 84 lone 1 76 - 2 - HG3 PRO 43 - H GLU 54 lone 1 75 - 2 - HB3 PRO 100 - H LYS 84 lone 1 49 - 2 - HB VAL 6 - H LYS 84 lone 1 50 - 1 - Peak 6686 from nnoeabs.peaks (2.14, 7.64, 120.64 ppm; 2.95 A): 4 out of 14 assignments used, quality = 0.86: * HB3 GLU 54 + H GLU 54 OK 65 100 - 65 - 4.0=39, 1617/3.0=10...(11) HB3 GLU 94 + H GLU 54 OK 30 100 - 31 - 1632=5, 3.0/2609=4...(11) HG2 GLU 94 + H GLU 54 OK 29 100 - 30 - 2609=7, 1.8/2616=4...(11) HG12 ILE 90 + H GLU 54 OK 20 99 - 21 - 1617/3.0=4, 1632=3...(9) HB3 GLU 94 - H LYS 84 poor 9 87 - 10 - 4.2/7190=2, 1632=1...(5) HB3 GLU 54 - H LYS 84 lone 9 89 - 10 - 3.0/6684=2, 1632=2...(6) HG2 GLU 94 - H LYS 84 lone 9 88 - 10 - 2609=2, 1.8/2616=2...(4) HG2 GLU 110 - H GLU 54 lone 6 90 - 7 - 3065/3.6=3, 3064/4.6=2 HG12 ILE 90 - H LYS 84 lone 5 87 - 6 - HG3 GLU 63 - H GLU 54 lone 3 79 - 4 - HG2 GLU 63 - H GLU 54 lone 3 77 - 4 - HG3 GLU 63 - H LYS 84 lone 2 64 - 4 - HG2 GLU 63 - H LYS 84 lone 2 62 - 4 - HG2 GLU 110 - H LYS 84 lone 1 74 - 1 - Peak 6687 from nnoeabs.peaks (2.35, 7.64, 120.64 ppm; 3.66 A): 5 out of 20 assignments used, quality = 0.89: * HG2 GLU 54 + H GLU 54 OK 73 100 - 73 - 5.2=35, 1.8/1646=15...(9) HG2 GLU 75 + H GLU 54 OK 32 82 - 39 - 1.8/6683=9, 1639=7...(15) HB2 GLU 101 + H GLU 54 OK 17 99 - 18 - 1618/3.0=4, 2846/4.0=2...(7) HB2 PRO 100 + H GLU 54 OK 14 88 - 15 - 2.3/10173=3, 10175=3...(6) HG2 GLU 54 + H LYS 84 OK 12 89 - 13 - 1639=3, 1.8/1646=3...(5) HB3 LEU 17 - H LYS 84 poor 10 81 - 12 - 462/5.1=2, 463/4.0=1...(4) HB3 LEU 17 - H GLU 54 lone 9 96 - 9 - 4.6/6673=2, 465/4.6=2 HB2 GLN 81 - H GLU 54 lone 8 99 - 8 - 1618/3.0=1, 4.6/6689=1 HG2 GLU 56 - H GLU 54 poor 8 61 - 12 - 5.2/6713=6, 9528/3.6=2 HG2 GLU 75 - H LYS 84 poor 7 67 - 11 - 1.8/6683=2, 2376/4.5=2...(5) HB2 GLN 81 - H LYS 84 lone 5 86 - 6 - 4.6/6689=2, 3.0/6682=1 HB2 PRO 100 - H LYS 84 lone 3 73 - 4 - 2.3/10173=1 HB2 GLU 101 - H LYS 84 lone 3 87 - 3 - HB3 ASP 26 - H GLU 54 lone 2 91 - 3 - HB2 ASP 26 - H GLU 54 lone 2 84 - 2 - HG2 GLU 56 - H LYS 84 lone 2 49 - 4 - 5.2/6713=2 HB2 PHE 41 - H GLU 54 lone 1 63 - 2 - HB3 ASP 26 - H LYS 84 lone 1 76 - 1 - HB2 ASP 26 - H LYS 84 lone 1 69 - 1 - HB2 PHE 41 - H LYS 84 lone 1 50 - 1 - Peak 6688 from nnoeabs.peaks (2.26, 7.64, 120.64 ppm; 3.68 A): 4 out of 32 assignments used, quality = 0.94: * HG3 GLU 54 + H GLU 54 OK 76 100 - 76 - 5.2=36, 1647/3.0=18...(10) HG3 GLU 94 + H GLU 54 OK 40 99 - 41 - 1.8/2609=9, 2616=8...(12) HB2 GLU 75 + H GLU 54 OK 38 99 - 39 - 3.0/6683=7, 3.0/6684=5...(15) HB3 GLU 75 + H GLU 54 OK 38 99 - 39 - 3.0/6683=7, 3.0/6684=5...(15) HG2 GLN 96 - H GLU 54 OK 25 100 - 25 - 1.8/2676=3, 3.0/9469=3...(10) HG2 GLU 101 - H GLU 54 OK 14 91 - 16 - 3.0/6687=2, 1619/3.0=2...(7) HG3 GLU 101 - H GLU 54 OK 14 90 - 16 - 3.0/6687=2, 1619/3.0=2...(7) HG3 GLU 94 - H LYS 84 OK 14 87 - 16 - 2616=3, 1.8/2609=3...(6) HG3 GLU 54 - H LYS 84 OK 14 89 - 16 - 1646=3, 1.8/6687=2...(5) HB3 GLN 72 - H GLU 54 OK 14 95 - 14 - 4.5/9452=2, 1619/3.0=2...(5) HB2 GLN 86 - H LYS 84 OK 13 88 - 15 - 4.6/6678=3, 10532/3.6=3...(5) HB3 GLN 49 - H GLU 54 OK 13 99 - 13 - 3.0/6677=4, 9372/4.5=2...(5) HG2 GLN 86 - H LYS 84 OK 12 72 - 17 - 4.9/6678=3, 10532/3.6=3...(6) HB2 GLU 75 - H LYS 84 OK 12 86 - 13 - 10532/3.6=2, 3.0/6684=2...(4) HB3 GLU 75 - H LYS 84 OK 11 86 - 13 - 10532/3.6=2, 3.0/6684=2...(4) HG2 GLN 96 - H LYS 84 OK 11 88 - 12 - 10532/3.6=2, 4.8/7201=1...(5) HG2 GLN 72 - H GLU 54 poor 9 71 - 13 - 3.5/9452=2, 3.5/9453=2 HB3 GLN 72 - H LYS 84 poor 9 80 - 11 - 8476/4.9=2, 4.6/6680=2...(4) HB2 GLN 86 - H GLU 54 lone 7 100 - 7 - 3.0/6682=1 HB2 GLN 19 - H GLU 54 lone 7 100 - 7 - 3.0/8856=1 HG2 GLN 86 - H GLU 54 lone 6 87 - 7 - 1.8/6682=1 HG2 GLN 49 - H GLU 54 lone 5 63 - 8 - 4.0/6677=3, 1.8/6682=2 HB3 GLN 49 - H LYS 84 lone 5 85 - 6 - 3.0/6677=1 HG2 GLN 72 - H LYS 84 lone 4 57 - 8 - 9880/4.9=1 HG2 GLN 89 - H GLU 54 lone 4 96 - 4 - HB2 GLN 19 - H LYS 84 lone 4 89 - 5 - HG2 GLN 89 - H LYS 84 lone 4 82 - 4 - 10567/4.9=1 HG3 GLN 89 - H GLU 54 lone 3 85 - 4 - HG2 GLU 101 - H LYS 84 lone 3 76 - 4 - HG3 GLU 101 - H LYS 84 lone 3 74 - 4 - HG3 GLN 89 - H LYS 84 lone 2 70 - 3 - HG2 GLN 49 - H LYS 84 lone 2 50 - 4 - Peak 6689 from nnoeabs.peaks (8.44, 7.64, 120.64 ppm; 2.97 A): 4 out of 14 assignments used, quality = 0.67: * H LEU 55 + H GLU 54 OK 47 100 - 47 - 4.6=27, 6699/4.0=4...(13) H ASN 78 + H GLU 54 OK 20 99 - 20 - 6696=6, 1620/3.0=4...(8) H LEU 55 + H LYS 84 OK 13 89 - 14 - 6696=4, 3.6/6684=1, 4.6/6713=1 H ASP 82 + H LYS 84 OK 10 79 - 13 - 10361/4.5=5, 4.0/10372=2...(5) H ASP 82 - H GLU 54 lone 8 94 - 9 - 1620/3.0=1 H THR 74 - H LYS 84 poor 7 61 - 11 - 7049/4.5=2, 4.6/6680=1...(5) H THR 74 - H GLU 54 lone 7 75 - 9 - 6674/4.6=1, 1620/3.0=1 H ASN 78 - H LYS 84 lone 6 86 - 7 - 6696=2 H ALA 22 - H GLU 54 lone 5 97 - 6 - H HIS 7 - H GLU 54 lone 4 75 - 5 - H ALA 22 - H LYS 84 lone 4 83 - 5 - H TRP 48 - H GLU 54 lone 3 79 - 4 - H TRP 48 - H LYS 84 lone 3 64 - 4 - 9313/4.9=1 H HIS 7 - H LYS 84 lone 1 61 - 2 - Peak 6690 from nnoeabs.peaks (8.54, 7.64, 120.64 ppm; 4.08 A): 4 out of 12 assignments used, quality = 0.75: * H GLU 56 + H GLU 54 OK 56 100 - 56 - 6713=18, 8564/3.0=13...(9) H ILE 67 + H GLU 54 OK 24 100 - 24 - 8564/3.0=5, 6708/4.6=4...(7) H GLU 56 + H LYS 84 OK 16 89 - 18 - 6713=5, 4.6/6696=2...(6) H ILE 67 + H LYS 84 OK 10 88 - 12 - 6868/3.6=1, 3.6/6677=1 H VAL 14 - H GLU 54 lone 10 100 - 10 - 8564/3.0=3, 6708/4.6=2 H ILE 28 - H GLU 54 lone 8 84 - 10 - 8564/3.0=3, 6708/4.6=2 H ASP 46 - H GLU 54 lone 5 75 - 7 - 8564/3.0=1, 3.9/6683=1 H SER 9 - H GLU 54 lone 5 61 - 8 - 6713=2, 4.6/6678=1 H ILE 28 - H LYS 84 lone 3 69 - 4 - H VAL 14 - H LYS 84 lone 2 89 - 3 - H ASP 46 - H LYS 84 lone 2 61 - 3 - H SER 9 - H LYS 84 lone 2 49 - 4 - Peak 6691 from nnoeabs.peaks (8.44, 8.44, 116.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 55 + H LEU 55 OK 100 100 - 100 H ASN 78 + H ASN 78 OK 97 97 - 100 Peak 6692 from nnoeabs.peaks (3.47, 8.44, 116.32 ppm; 5.35 A): 5 out of 12 assignments used, quality = 0.95: HA ARG 66 + H LEU 55 OK 72 98 - 73 - 8421/4.5=17, 9496/4.5=15...(24) * HA LEU 51 + H LEU 55 OK 43 100 - 43 - 1447/4.6=10, 1449/4.6=7...(12) HB3 TRP 80 + H ASN 78 OK 40 99 - 41 - 2538/3.6=25, 3.6/7154=9...(4) HA GLN 49 + H LEU 55 OK 29 97 - 30 - 6677/4.6=5, 1449/4.6=4...(10) HA LEU 51 + H ASN 78 OK 27 99 - 28 - 2428/3.6=9, 1442/4.5=3...(5) HA GLN 49 - H ASN 78 OK 22 95 - 23 - 3.0/9353=6, 2428/3.6=4...(6) HA ARG 66 - H ASN 78 OK 21 96 - 22 - 2428/3.6=5, 3.6/6708=2...(7) HA ALA 95 - H LEU 55 OK 18 100 - 18 - 6677/4.6=4, 1631/4.6=3...(5) HB3 TRP 80 - H LEU 55 OK 15 100 - 15 - 3.6/7154=3, 9496/4.5=1...(5) HB2 SER 38 - H LEU 55 OK 15 93 - 16 - 9185/9176=3, 6677/4.6=2...(5) HA ALA 95 - H ASN 78 OK 11 98 - 11 - 2428/3.6=3, 11273/588=1 HB2 SER 38 - H ASN 78 lone 7 90 - 8 - 2428/3.6=1, 11283/4.6=1 Peak 6693 from nnoeabs.peaks (3.15, 8.44, 116.32 ppm; 4.90 A): 8 out of 18 assignments used, quality = 0.89: * HA LYS 52 + H LEU 55 OK 55 100 - 55 - 1501=16, 3.6/6674=13...(9) HA LYS 52 + H ASN 78 OK 28 99 - 28 - 1501=8, 3.6/6674=6...(5) HB3 ASN 85 + H ASN 78 OK 25 67 - 38 - 3320/4.1=7, ~2473=7...(10) HB3 TRP 42 + H ASN 78 OK 20 93 - 21 - 10781/3.9=10, 4.7/7106=2...(6) HB2 TRP 42 + H ASN 78 OK 20 93 - 21 - 10781/3.9=10, 4.7/7106=2...(6) HB2 TRP 42 + H LEU 55 OK 14 96 - 14 - 6711/4.6=2, 9239/4.5=2...(5) HB3 TRP 42 + H LEU 55 OK 14 96 - 14 - 6711/4.6=2, 9239/4.5=2...(5) HB3 ASP 46 + H LEU 55 OK 11 97 - 11 - 4.6/9287=2, 6711/4.6=2...(4) HB3 ASP 46 - H ASN 78 lone 8 95 - 9 - 4.6/9287=3 HB3 PHE 99 - H LEU 55 lone 6 70 - 9 - 11008/4.0=3, 6711/4.6=1 HB2 TRP 16 - H LEU 55 lone 6 95 - 6 - 11008/4.0=1, 6711/4.6=1 HB2 TRP 16 - H ASN 78 lone 4 92 - 5 - HB3 ASN 85 - H LEU 55 lone 4 70 - 6 - HB2 HIS 59 - H LEU 55 lone 4 82 - 5 - 6711/4.6=1 HB3 HIS 59 - H LEU 55 lone 4 79 - 5 - 6711/4.6=1 HB2 HIS 59 - H ASN 78 lone 3 79 - 3 - HB3 HIS 59 - H ASN 78 lone 2 76 - 3 - HB3 PHE 99 - H ASN 78 lone 2 67 - 3 - Peak 6694 from nnoeabs.peaks (8.38, 8.44, 116.32 ppm; 3.20 A): 6 out of 14 assignments used, quality = 0.72: * H ASP 53 + H LEU 55 OK 32 100 - 32 - 6674=14, 6673/4.6=6...(6) H ILE 77 + H ASN 78 OK 27 59 - 46 - 4.7=32, 3.9/2437=5...(7) H ASP 53 + H ASN 78 OK 16 99 - 16 - 6674=7, 3.6/1501=2...(4) H ALA 73 + H ASN 78 OK 16 99 - 16 - 7036=4, 2.9/2331=2...(7) H TRP 48 + H ASN 78 OK 12 76 - 15 - 8601/3.6=3, 3.0/9302=3...(7) H ALA 73 + H LEU 55 OK 10 100 - 10 - 7036=2 H ILE 77 - H LEU 55 poor 9 61 - 15 - 7100=2, 4.0/7110=2...(6) H GLU 110 - H ASN 78 poor 8 76 - 11 - 2418/3.6=2, 7036=2...(4) H TRP 48 - H LEU 55 poor 8 79 - 10 - 3.0/9302=2, 3.6/9283=2...(4) H ASP 18 - H LEU 55 lone 7 96 - 8 - 6674=3, 6673/4.6=1 H VAL 103 - H ASN 78 lone 7 96 - 7 - 7287/2.9=1, 3.0/7114=1 H GLU 110 - H LEU 55 lone 5 79 - 6 - 2.9/6695=1 H VAL 103 - H LEU 55 lone 3 99 - 3 - H ASP 18 - H ASN 78 lone 3 93 - 3 - 6674=1 Peak 6695 from nnoeabs.peaks (4.10, 8.44, 116.32 ppm; 4.38 A): 7 out of 10 assignments used, quality = 0.87: HA LYS 58 + H LEU 55 OK 54 100 - 54 - 4.4/9533=12, ~9561=8...(15) * HA ASP 53 + H LEU 55 OK 40 100 - 41 - 6681/4.6=15, 3.0/6674=13...(7) HA ASP 53 + H ASN 78 OK 17 99 - 17 - 3.0/6674=6, 3.6/6696=6...(4) HA LYS 58 + H ASN 78 OK 16 98 - 16 - 4.4/9533=4, 3.0/6709=2...(6) HA VAL 6 + H ASN 78 OK 13 99 - 13 - 51=2, 46/4.6=2...(5) HA GLU 110 + H LEU 55 OK 12 85 - 15 - 1599/4.6=5, 6681/4.6=2...(4) HA VAL 6 + H LEU 55 OK 10 100 - 10 - 51=2, 6712/4.6=1, 6681/4.6=1 HA GLU 110 - H ASN 78 poor 8 82 - 10 - 2.9/7107=4, 3043/4.7=1 HB THR 8 - H LEU 55 lone 6 92 - 6 - 6712/4.6=1, 4.2/6715=1 HB THR 8 - H ASN 78 lone 5 89 - 5 - 8695/4.6=1 Peak 6696 from nnoeabs.peaks (7.64, 8.44, 116.32 ppm; 3.19 A): 5 out of 14 assignments used, quality = 0.78: * H GLU 54 + H LEU 55 OK 55 100 - 55 - 4.6=33, 4.0/6699=5...(13) H GLU 54 + H ASN 78 OK 23 99 - 24 - 6689=7, 3.0/1620=4...(8) H GLU 94 + H LEU 55 OK 16 99 - 16 - 7178/3.6=4, 7183/4.6=2...(5) H LYS 84 + H LEU 55 OK 15 91 - 17 - 6689=5, 6684/3.6=2, 6713/4.6=1 HE22 GLN 96 + H LEU 55 OK 10 100 - 10 - 1614/3.6=2, 6713/4.6=1...(4) H LYS 84 - H ASN 78 lone 7 88 - 8 - 6689=2 HD21 ASN 108 - H LEU 55 lone 5 100 - 5 - H GLU 94 - H ASN 78 lone 4 97 - 5 - HD21 ASN 108 - H ASN 78 lone 3 99 - 3 - HE22 GLN 96 - H ASN 78 lone 3 99 - 3 - HE21 GLN 19 - H LEU 55 lone 3 100 - 3 - HD21 ASN 20 - H LEU 55 lone 2 100 - 2 - HE21 GLN 19 - H ASN 78 lone 1 98 - 1 - HD21 ASN 20 - H ASN 78 lone 1 99 - 1 - Peak 6697 from nnoeabs.peaks (4.04, 8.44, 116.32 ppm; 3.88 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 54 + H LEU 55 OK 100 100 - 100 - 3.6=100 HA GLU 75 + H ASN 78 OK 57 95 - 60 - 2358/4.1=17, 2357=16...(11) HA GLU 54 - H ASN 78 OK 43 99 - 43 - 1620=11, 2477/4.1=6...(15) HA GLU 75 - H LEU 55 OK 26 98 - 27 - 2357=7, 6684/4.6=3...(10) HA ALA 93 - H LEU 55 poor 9 81 - 11 - 3.6/6696=3, 6684/4.6=2...(4) HA ALA 93 - H ASN 78 lone 2 78 - 3 - HA2 GLY 106 - H LEU 55 lone 1 71 - 1 - HA2 GLY 106 - H ASN 78 lone 0 69 - 1 - Peak 6698 from nnoeabs.peaks (1.96, 8.44, 116.32 ppm; 3.53 A): 7 out of 38 assignments used, quality = 0.89: * HB2 GLU 54 + H LEU 55 OK 63 100 - 63 - 4.6=44, 1.8/6699=11...(7) HB3 LEU 70 + H LEU 55 OK 27 99 - 27 - 3.1/6706=6, 2220/4.5=5...(10) HB2 GLU 54 + H ASN 78 OK 24 99 - 25 - 3.0/1620=5, 3.0/1652=4...(6) HG13 ILE 90 + H LEU 55 OK 16 100 - 16 - 1616/3.6=3, 1.8/6699=3...(4) HB2 GLU 94 + H LEU 55 OK 15 88 - 18 - 1616/3.6=3, 1.8/6699=3...(6) HB VAL 69 + H LEU 55 OK 14 96 - 14 - 10472/4.5=3, 4.4/7119=2...(5) HB3 GLU 63 + H LEU 55 OK 11 97 - 12 - 1630=2, 3.0/6702=1 HB ILE 90 - H LEU 55 poor 10 77 - 12 - 3.0/6699=2, 1616/3.6=2...(4) HB3 LEU 70 - H ASN 78 lone 8 98 - 8 - 3.1/6706=2, 4.0/7119=1 HB3 GLU 101 - H LEU 55 lone 8 99 - 8 - 1616/3.6=2, 1630=1, 1.8/10193=1 HB2 GLN 72 - H LEU 55 lone 6 68 - 8 - 4.6/6694=1 HB VAL 69 - H ASN 78 lone 5 94 - 6 - HB2 GLN 72 - H ASN 78 lone 5 65 - 8 - 4.6/6694=2, 3.0/9887=1 HG3 PRO 43 - H ASN 78 lone 5 72 - 7 - 1246/4.5=2, 2.3/7106=1 HG13 ILE 90 - H ASN 78 lone 5 99 - 5 - HB2 GLN 27 - H LEU 55 lone 5 94 - 5 - 4.6/6708=1 HB2 GLU 94 - H ASN 78 lone 5 85 - 6 - 1.8/6699=1 HB3 GLN 27 - H LEU 55 lone 5 91 - 5 - 4.6/6708=1 HG3 PRO 43 - H LEU 55 lone 4 75 - 5 - HB VAL 6 - H ASN 78 lone 4 61 - 6 - 3.0/6695=1 HG2 PRO 100 - H LEU 55 lone 3 100 - 3 - HG3 PRO 100 - H LEU 55 lone 3 100 - 3 - HB2 LYS 31 - H LEU 55 lone 3 90 - 3 - HB VAL 6 - H LEU 55 lone 3 63 - 5 - 3.0/6695=1 HB3 GLU 101 - H ASN 78 lone 3 97 - 3 - HB ILE 90 - H ASN 78 lone 3 74 - 4 - HB3 GLU 63 - H ASN 78 lone 3 95 - 3 - HB3 GLN 89 - H ASN 78 lone 3 99 - 3 - 3508/4.7=1 HB3 GLN 89 - H LEU 55 lone 2 100 - 2 - HB2 GLN 27 - H ASN 78 lone 2 91 - 2 - HB3 GLN 19 - H LEU 55 lone 2 88 - 2 - HB3 GLN 27 - H ASN 78 lone 2 88 - 2 - HB3 PRO 100 - H LEU 55 lone 2 61 - 3 - HB2 LYS 31 - H ASN 78 lone 1 87 - 2 - HG3 PRO 100 - H ASN 78 lone 1 98 - 1 - HG2 PRO 100 - H ASN 78 lone 1 98 - 1 - HB3 GLN 19 - H ASN 78 lone 1 85 - 1 - HB3 PRO 100 - H ASN 78 lone 1 59 - 1 - Peak 6699 from nnoeabs.peaks (2.14, 8.44, 116.32 ppm; 3.89 A): 5 out of 14 assignments used, quality = 0.92: * HB3 GLU 54 + H LEU 55 OK 78 100 - 78 - 4.6=59, 1617/3.6=14...(7) HB3 GLU 54 + H ASN 78 OK 30 99 - 30 - 3.0/1620=6, 1638=6...(7) HB3 GLU 94 + H LEU 55 OK 22 100 - 22 - 1617/3.6=6, 1638=5...(5) HG2 GLU 94 + H LEU 55 OK 21 100 - 21 - 1617/3.6=5, 2609/4.6=5...(6) HG12 ILE 90 + H LEU 55 OK 20 99 - 20 - 1617/3.6=5, 1638=4...(5) HG3 GLU 63 - H LEU 55 poor 8 79 - 10 - 3.0/6698=1, 9665/4.6=1 HG2 GLU 63 - H LEU 55 poor 8 77 - 10 - 3.0/6698=1, 9665/4.6=1 HB3 GLU 94 - H ASN 78 lone 7 98 - 7 - 1638=1 HG12 ILE 90 - H ASN 78 lone 7 98 - 7 - 1638=1 HG2 GLU 94 - H ASN 78 lone 6 99 - 6 - HG2 GLU 110 - H LEU 55 lone 5 90 - 6 - 3.6/6695=1 HG2 GLU 110 - H ASN 78 lone 4 87 - 5 - 5.0/7107=2, 3064/4.7=1 HG3 GLU 63 - H ASN 78 lone 2 76 - 2 - HG2 GLU 63 - H ASN 78 lone 2 74 - 2 - Peak 6702 from nnoeabs.peaks (3.71, 8.44, 116.32 ppm; 3.48 A): 1 out of 16 assignments used, quality = 1.00: * HA LEU 55 + H LEU 55 OK 100 100 - 100 - 3.0=100 HA LEU 55 - H ASN 78 OK 26 99 - 26 - 1653=5, 3.6/6715=4...(8) HA GLN 96 - H LEU 55 OK 26 98 - 26 - 1653=5, 1672/4.0=2...(10) HD2 PRO 35 - H LEU 55 OK 20 98 - 20 - 1672/4.0=3, 1663/4.0=2...(7) HA GLN 50 - H LEU 55 OK 16 99 - 16 - 1663/4.0=2, 1672/4.0=2...(7) HA LEU 83 - H LEU 55 OK 12 91 - 13 - 3.6/6696=3 HA GLU 63 - H LEU 55 poor 10 70 - 14 - 10457/4.6=2, 1663/4.0=1...(6) HB3 SER 38 - H LEU 55 lone 8 100 - 8 - 9184/9176=1 HA LEU 83 - H ASN 78 lone 6 88 - 7 - 3.0/10522=1, 3.6/6696=1 HA GLN 96 - H ASN 78 lone 4 96 - 4 - HA GLN 50 - H ASN 78 lone 4 97 - 4 - HD2 PRO 35 - H ASN 78 lone 3 96 - 3 - HB3 SER 38 - H ASN 78 lone 2 98 - 2 - HA GLU 63 - H ASN 78 lone 2 67 - 3 - HB2 SER 34 - H LEU 55 lone 2 73 - 3 - HB2 SER 34 - H ASN 78 lone 0 70 - 1 - Peak 6703 from nnoeabs.peaks (1.60, 8.44, 116.32 ppm; 3.42 A): 4 out of 36 assignments used, quality = 0.93: * HB2 LEU 55 + H LEU 55 OK 79 100 - 79 - 4.0=63, 3.1/6706=10...(10) HB2 ARG 66 + H LEU 55 OK 32 96 - 34 - 1.8/6705=4, 3.0/6692=3...(15) HB2 LEU 70 + H LEU 55 OK 28 100 - 28 - 3.1/6706=6, 2211/4.5=6...(12) HD2 LYS 58 + H LEU 55 OK 28 95 - 29 - ~9565=4, 5.0/6695=3...(14) HB2 LEU 55 - H ASN 78 OK 25 99 - 25 - 1662=4, 3.1/6706=3...(9) HG13 ILE 77 - H ASN 78 OK 25 72 - 34 - ~8516=8, 2.1/2469=8...(6) HG13 ILE 67 - H LEU 55 OK 16 100 - 16 - 2124/4.6=2, 5.1/6708=2...(7) HG13 ILE 77 - H LEU 55 OK 13 75 - 17 - 2.1/2469=4, 3.1/7110=3...(5) HG LEU 36 - H LEU 55 OK 13 61 - 21 - ~9162=3, 3.0/6705=3...(9) HB ILE 28 - H LEU 55 OK 10 96 - 11 - 3.9/6708=1, 2.1/6704=1 HB2 ARG 66 - H ASN 78 poor 10 94 - 10 - 2457/3.9=2 HB2 LEU 70 - H ASN 78 lone 9 99 - 9 - 3.1/6706=2, 4.0/7119=1 HB2 GLN 50 - H LEU 55 lone 8 91 - 9 - 3.0/6702=2, ~1413=1 HB3 LYS 13 - H LEU 55 lone 7 100 - 7 - 4.6/6708=2, 273/4.6=1 HB ILE 11 - H LEU 55 lone 7 82 - 9 - 2.1/9505=2 HD2 LYS 58 - H ASN 78 lone 7 92 - 7 - 3.0/7115=1, 5.0/6695=1 QB ALA 62 - H LEU 55 lone 5 81 - 6 - 8393/4.5=2 HG13 ILE 67 - H ASN 78 lone 4 98 - 5 - HD3 LYS 31 - H LEU 55 lone 4 92 - 5 - HD2 LYS 31 - H LEU 55 lone 4 92 - 5 - HB ILE 28 - H ASN 78 lone 4 93 - 5 - HG LEU 36 - H ASN 78 lone 4 59 - 7 - 2443/3.9=1 HB3 PRO 43 - H ASN 78 lone 4 61 - 6 - 2.3/7106=2, 3.0/7106=1 HB3 LYS 13 - H ASN 78 lone 3 99 - 3 - HB ILE 11 - H ASN 78 lone 3 79 - 4 - HB3 PRO 43 - H LEU 55 lone 3 63 - 5 - HB2 ARG 44 - H LEU 55 lone 2 95 - 3 - QB ALA 62 - H ASN 78 lone 2 78 - 2 - HD3 LYS 31 - H ASN 78 lone 2 89 - 2 - HD2 LYS 31 - H ASN 78 lone 2 89 - 2 - HB2 GLN 50 - H ASN 78 lone 2 88 - 2 - HG2 ARG 44 - H LEU 55 lone 2 75 - 2 - HG3 ARG 44 - H LEU 55 lone 1 71 - 2 - HG2 ARG 44 - H ASN 78 lone 1 72 - 2 - HG3 ARG 44 - H ASN 78 lone 1 69 - 2 - HB2 ARG 44 - H ASN 78 lone 1 92 - 1 - Peak 6704 from nnoeabs.peaks (0.77, 8.44, 116.32 ppm; 3.69 A): 3 out of 24 assignments used, quality = 0.95: * HB3 LEU 55 + H LEU 55 OK 89 100 - 89 - 4.0=79, 3.1/6706=11...(10) QD2 LEU 36 + H LEU 55 OK 30 91 - 33 - 8248/4.5=6, 9162/3.0=5...(10) HB3 LEU 55 + H ASN 78 OK 27 99 - 28 - 1.8/1662=5, 1671=4...(7) HG2 LYS 52 - H LEU 55 OK 23 87 - 27 - 3.8/1501=6, 4.8/6674=5...(7) QD1 ILE 23 - H LEU 55 OK 23 96 - 23 - 2.1/6705=3, 1665/4.0=2...(9) QD1 ILE 23 - H ASN 78 OK 22 94 - 24 - 8936/3.9=13, 8918/3.6=4...(4) QG2 VAL 69 - H LEU 55 OK 21 99 - 21 - 8450/4.5=4, 4.2/7119=2...(8) QD1 ILE 67 - H LEU 55 OK 18 73 - 24 - 8429/4.5=5, 2132/4.6=4...(7) QD1 ILE 11 - H LEU 55 OK 15 100 - 15 - 2.9/9505=2, 1665/4.0=1...(4) QG2 ILE 28 - H LEU 55 OK 14 98 - 14 - 4.0/6708=1, 1665/4.0=1...(4) QD1 ILE 11 - H ASN 78 OK 14 99 - 14 - 8936/3.9=5, 8918/3.6=2 QG2 ILE 23 - H LEU 55 OK 13 70 - 18 - 3.2/6705=2, 2.1/6705=2...(7) QG2 ILE 90 - H LEU 55 OK 12 98 - 12 - 3.2/6699=2, 3.2/6698=2...(4) HG2 LYS 52 - H ASN 78 poor 10 84 - 11 - 3.8/1501=3, 4.8/6674=3 QG2 VAL 69 - H ASN 78 lone 9 97 - 10 - 2187/4.6=1, 4.2/7119=1 QD2 LEU 109 - H LEU 55 lone 9 96 - 9 - 10739/4.6=2, 2.1/9505=1 QD2 LEU 109 - H ASN 78 lone 8 94 - 9 - 3029/4.5=2, 2.1/9505=1 QD2 LEU 36 - H ASN 78 lone 8 88 - 9 - 1051/4.5=1 QG2 ILE 28 - H ASN 78 lone 8 95 - 8 - QG2 ILE 23 - H ASN 78 lone 6 67 - 8 - 8913/3.6=3, 3.2/6705=1 QG1 VAL 29 - H LEU 55 lone 5 95 - 5 - QG2 ILE 90 - H ASN 78 lone 5 96 - 5 - QD1 ILE 67 - H ASN 78 lone 4 70 - 6 - QG1 VAL 29 - H ASN 78 lone 3 92 - 3 - Peak 6705 from nnoeabs.peaks (1.74, 8.44, 116.32 ppm; 3.21 A): 8 out of 16 assignments used, quality = 0.89: * HG LEU 55 + H LEU 55 OK 58 100 - 58 - 4.8=30, 2.1/6706=11...(10) HB3 ARG 66 + H LEU 55 OK 24 79 - 31 - 9708/4.5=4, 9709/4.5=3...(14) HB3 LEU 36 + H LEU 55 OK 22 100 - 22 - 1038/4.0=2, 1666/4.0=2...(11) HG LEU 55 + H ASN 78 OK 20 99 - 20 - 2.1/6706=4, 2.1/1695=4...(7) HG12 ILE 23 + H LEU 55 OK 16 88 - 18 - 1679=2, 1685/4.5=2...(9) HB2 GLN 96 + H LEU 55 OK 14 92 - 16 - 3.0/1653=2, 2640/3.6=2...(7) HB3 PRO 35 + H LEU 55 OK 13 98 - 13 - 3.0/6702=2, 998/3.0=2...(5) HB ILE 23 + H LEU 55 OK 11 75 - 15 - 617/4.0=2, 3.0/1679=2...(6) HG12 ILE 23 - H ASN 78 lone 8 85 - 9 - 8914/3.6=2, 2.1/6704=1...(4) HB VAL 25 - H LEU 55 poor 7 65 - 11 - 8150/4.5=2, 2.1/9505=2...(4) HB3 LEU 36 - H ASN 78 lone 5 99 - 5 - HB3 ARG 66 - H ASN 78 lone 5 76 - 6 - HB ILE 23 - H ASN 78 lone 3 72 - 5 - 3.2/6704=1 HB VAL 25 - H ASN 78 lone 2 63 - 3 - HB2 GLN 96 - H ASN 78 lone 2 89 - 2 - HB3 PRO 35 - H ASN 78 lone 1 95 - 2 - Peak 6706 from nnoeabs.peaks (0.43, 8.44, 116.32 ppm; 3.45 A): 5 out of 6 assignments used, quality = 0.92: * QD1 LEU 55 + H LEU 55 OK 72 100 - 72 - 4.5=45, 2.1/6705=10...(12) QD1 LEU 70 + H LEU 55 OK 41 99 - 42 - 1667/4.0=6, 1676/4.0=6...(12) QD2 LEU 15 + H LEU 55 OK 30 99 - 30 - 1676/4.0=4, 1667/4.0=4...(11) QD1 LEU 55 + H ASN 78 OK 25 99 - 26 - 2.1/1695=4, 1687=4...(7) QD1 LEU 70 + H ASN 78 OK 11 97 - 11 - 1687=2 QD2 LEU 15 - H ASN 78 lone 8 97 - 8 - 4.8/8820=2 Peak 6707 from nnoeabs.peaks (0.33, 8.44, 116.32 ppm; 3.46 A): 5 out of 10 assignments used, quality = 0.95: * QD2 LEU 55 + H LEU 55 OK 74 100 - 74 - 4.5=45, 2.1/6706=13...(10) QG1 VAL 21 + H ASN 78 OK 36 87 - 42 - 8865/3.9=15, 8118/3.6=12...(8) HB2 LYS 58 + H LEU 55 OK 35 92 - 38 - 3.0/6695=6, 1659/3.0=6...(17) QG2 ILE 61 + H LEU 55 OK 34 100 - 34 - 1659/3.0=5, 1677/4.0=5...(10) QD2 LEU 55 + H ASN 78 OK 32 99 - 32 - 1695=6, 2.1/6706=5...(10) QG1 VAL 21 - H LEU 55 OK 19 90 - 21 - 2.1/10864=3, 588=2...(8) QG2 VAL 76 - H ASN 78 OK 19 61 - 31 - 8511/3.6=7, 4.2/7100=6...(8) QG2 VAL 76 - H LEU 55 OK 10 63 - 16 - 4.2/7100=2, 1695=2...(4) HB2 LYS 58 - H ASN 78 lone 9 89 - 10 - 3.0/6695=2, 1.8/7112=1 QG2 ILE 61 - H ASN 78 lone 7 98 - 7 - Peak 6708 from nnoeabs.peaks (8.54, 8.44, 116.32 ppm; 3.15 A): 5 out of 12 assignments used, quality = 0.82: * H GLU 56 + H LEU 55 OK 57 100 - 58 - 4.6=32, 8564/3.6=7...(12) H ILE 67 + H LEU 55 OK 28 100 - 29 - 9751/4.5=4, 1678/4.0=3...(12) H GLU 56 + H ASN 78 OK 23 99 - 24 - 6715=9, 3.6/1653=2...(7) H VAL 14 + H LEU 55 OK 15 100 - 15 - 4.0/8815=2, 4.6/8820=2...(6) H ILE 28 + H LEU 55 OK 10 84 - 12 - 8564/3.6=1, 1669/4.0=1 H VAL 14 - H ASN 78 lone 7 99 - 7 - 4.0/8815=3, 4.6/8820=2 H ILE 67 - H ASN 78 lone 7 98 - 7 - H ASP 46 - H LEU 55 lone 5 75 - 7 - H SER 9 - H LEU 55 lone 5 61 - 8 - 6715=2 H ILE 28 - H ASN 78 lone 3 81 - 4 - H ASP 46 - H ASN 78 lone 2 72 - 3 - H SER 9 - H ASN 78 lone 2 59 - 3 - Peak 6709 from nnoeabs.peaks (6.98, 8.44, 116.32 ppm; 4.49 A): 4 out of 16 assignments used, quality = 0.93: * H ALA 57 + H LEU 55 OK 77 100 - 78 - 6731=25, 6730/3.6=25...(12) H LYS 58 + H LEU 55 OK 46 73 - 63 - 3.7/9533=15, 4.5/6731=13...(15) H ALA 57 + H ASN 78 OK 29 99 - 29 - 6731=9, 4.5/6715=5...(7) H ILE 61 + H LEU 55 OK 23 100 - 23 - 6801/4.5=5, 4.0/6707=4...(7) H LYS 58 - H ASN 78 OK 15 70 - 22 - 4.5/6731=4, 3.7/9533=4...(6) HE21 GLN 72 - H LEU 55 OK 14 91 - 15 - 1621/3.6=4, 9453/4.6=2 HD22 ASN 108 - H LEU 55 lone 9 88 - 10 - 1.7/6696=2, 1621/3.6=2...(4) HZ3 TRP 48 - H ASN 78 poor 7 57 - 13 - 2.5/11078=3, 7.0/9302=2...(5) QE PHE 41 - H LEU 55 lone 7 99 - 7 - 6727/4.6=1 HE21 GLN 72 - H ASN 78 lone 7 88 - 8 - 5.4/9887=1 HD22 ASN 108 - H ASN 78 lone 6 85 - 7 - 7339/4.1=1, 3.5/7115=1 HZ3 TRP 48 - H LEU 55 poor 6 59 - 10 - 2.5/11078=2, 7.0/9302=1 H ILE 61 - H ASN 78 lone 5 98 - 5 - HD2 HIS 7 - H LEU 55 lone 3 90 - 3 - QE PHE 41 - H ASN 78 lone 3 96 - 3 - HD2 HIS 7 - H ASN 78 lone 2 87 - 3 - Peak 6710 from nnoeabs.peaks (8.54, 8.54, 118.78 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + H GLU 56 OK 100 100 - 100 H SER 9 - H SER 9 OK 28 28 - 100 Peak 6711 from nnoeabs.peaks (3.15, 8.54, 118.78 ppm; 5.14 A): 4 out of 18 assignments used, quality = 0.58: * HA LYS 52 + H GLU 56 OK 40 100 - 40 - 9412/4.7=11, 1501/4.6=10...(7) HB2 TRP 42 + H GLU 56 OK 12 96 - 12 - 9239/4.7=2, 11008/4.6=2...(6) HB3 TRP 42 + H GLU 56 OK 12 96 - 12 - 9239/4.7=2, 11008/4.6=2...(6) HB3 ASP 46 + H GLU 56 OK 10 97 - 10 - 1332=1, 6693/4.6=1...(6) HA LYS 52 - H SER 9 poor 7 56 - 13 - 1490/4.6=6, 3.0/6059=1 HB2 HIS 59 - H GLU 56 lone 6 82 - 7 - 4.6/6849=2, 10444/4.5=1 HB3 HIS 59 - H GLU 56 lone 5 79 - 7 - 4.6/6849=2, 10444/4.5=1 HB3 PHE 99 - H GLU 56 lone 5 70 - 8 - 11008/4.6=3 HB2 TRP 16 - H GLU 56 lone 5 95 - 6 - 11008/4.6=1 HB3 ASP 46 - H SER 9 lone 3 52 - 6 - 3.0/1322=1, 1332=1...(4) HB3 ASN 85 - H GLU 56 lone 3 70 - 4 - HB3 TRP 42 - H SER 9 lone 1 50 - 3 - HB2 TRP 42 - H SER 9 lone 1 50 - 3 - HB2 TRP 16 - H SER 9 lone 1 49 - 2 - HB3 PHE 99 - H SER 9 lone 1 32 - 3 - HB2 HIS 59 - H SER 9 lone 1 40 - 2 - HB3 HIS 59 - H SER 9 lone 1 38 - 2 - HB3 ASN 85 - H SER 9 lone 1 32 - 2 - Peak 6712 from nnoeabs.peaks (4.10, 8.54, 118.78 ppm; 3.83 A): 5 out of 10 assignments used, quality = 0.92: HA LYS 58 + H GLU 56 OK 60 100 - 61 - 3.0/9577=13, 4.4/9534=12...(16) * HA ASP 53 + H GLU 56 OK 43 100 - 43 - 1599=16, 3.6/6713=9...(8) HB THR 8 + H SER 9 OK 41 47 - 88 - 4.2=76, 93/3.6=22...(7) HA GLU 110 + H GLU 56 OK 33 85 - 39 - 1599=9, 1718/4.0=6...(12) HA VAL 6 + H GLU 56 OK 11 100 - 11 - 1718/4.0=1, 6729/4.5=1 HB THR 8 - H GLU 56 poor 10 92 - 10 - 100=1, 1718/4.0=1...(4) HA VAL 6 - H SER 9 poor 9 56 - 17 - 8666/4.1=5, 93/3.6=4, 6055/4.6=3 HA LYS 58 - H SER 9 lone 4 56 - 6 - HA ASP 53 - H SER 9 lone 3 56 - 6 - 1599=1 HA GLU 110 - H SER 9 lone 1 42 - 2 - Peak 6713 from nnoeabs.peaks (7.64, 8.54, 118.78 ppm; 4.40 A): 5 out of 14 assignments used, quality = 0.79: * H GLU 54 + H GLU 56 OK 61 100 - 62 - 6690=19, 3.0/8564=15...(9) H LYS 84 + H GLU 56 OK 19 91 - 20 - 6690=6, 6696/4.6=3...(6) HE22 GLN 96 + H GLU 56 OK 16 100 - 16 - 10957/3.6=2, 5.4/6716=2...(6) H GLU 94 + H GLU 56 OK 11 99 - 11 - 6696/4.6=3, 1614/8564=1 HD21 ASN 108 + H GLU 56 OK 10 100 - 10 - 1.7/6727=2, ~1709=2, ~9525=1 H GLU 54 - H SER 9 lone 5 56 - 9 - 6690=2, 6678/4.6=1...(5) HE21 GLN 19 - H GLU 56 lone 4 100 - 4 - HD21 ASN 20 - H GLU 56 lone 3 100 - 3 - H LYS 84 - H SER 9 lone 2 46 - 4 - H GLU 94 - H SER 9 lone 1 54 - 2 - HE21 GLN 19 - H SER 9 lone 1 56 - 2 - HE22 GLN 96 - H SER 9 lone 1 56 - 2 - HD21 ASN 20 - H SER 9 lone 1 56 - 2 - HD21 ASN 108 - H SER 9 lone 1 56 - 1 - Peak 6715 from nnoeabs.peaks (8.44, 8.54, 118.78 ppm; 3.12 A): 3 out of 14 assignments used, quality = 0.70: * H LEU 55 + H GLU 56 OK 56 100 - 57 - 4.6=31, 3.6/8564=6...(12) H ASN 78 + H GLU 56 OK 21 99 - 22 - 6708=7, 1653/3.6=2...(7) H ALA 22 + H GLU 56 OK 11 97 - 12 - 1662/4.6=2, 1671/4.6=2...(5) H TRP 48 - H GLU 56 lone 7 79 - 9 - H THR 74 - H GLU 56 lone 5 75 - 7 - 6731/4.5=1, 3.0/6722=1 H ASP 82 - H GLU 56 lone 4 94 - 5 - H LEU 55 - H SER 9 lone 4 56 - 7 - 6708=1 H HIS 7 - H GLU 56 lone 3 75 - 4 - H ALA 22 - H SER 9 lone 3 52 - 5 - 6272/2.9=2 H ASN 78 - H SER 9 lone 2 54 - 3 - H HIS 7 - H SER 9 lone 2 36 - 4 - 6037/4.2=2 H THR 74 - H SER 9 lone 1 36 - 2 - H TRP 48 - H SER 9 lone 1 38 - 1 - H ASP 82 - H SER 9 lone 0 49 - 1 - Peak 6716 from nnoeabs.peaks (3.71, 8.54, 118.78 ppm; 3.96 A): 1 out of 16 assignments used, quality = 1.00: * HA LEU 55 + H GLU 56 OK 100 100 - 100 - 3.6=100 HA GLN 96 - H GLU 56 OK 29 98 - 29 - 1696/4.7=3, 9527/3.0=3...(11) HD2 PRO 35 - H GLU 56 OK 27 98 - 28 - 9527/3.0=4, 1672/4.6=3...(10) HA GLU 63 - H GLU 56 OK 22 70 - 31 - 10457=4, 3.6/9698=4...(12) HA GLN 50 - H GLU 56 OK 20 99 - 20 - 9527/3.0=3, 1663/4.6=2...(9) HA LEU 83 - H GLU 56 OK 14 91 - 15 - 3.6/6713=3, 6732/4.5=2...(5) HB3 SER 38 - H GLU 56 lone 7 100 - 7 - HA LEU 55 - H SER 9 lone 5 56 - 9 - 3.0/6715=1, 3.0/1669=1 HB2 SER 34 - H GLU 56 lone 4 73 - 5 - HA GLN 50 - H SER 9 lone 3 54 - 6 - 1389/4.6=2 HB2 SER 34 - H SER 9 lone 2 35 - 6 - 8187/8554=2 HD2 PRO 35 - H SER 9 lone 2 53 - 4 - HA GLU 63 - H SER 9 lone 2 32 - 6 - 10457=1 HA LEU 83 - H SER 9 lone 1 46 - 3 - HA GLN 96 - H SER 9 lone 1 53 - 2 - HB3 SER 38 - H SER 9 lone 1 55 - 1 - Peak 6717 from nnoeabs.peaks (1.60, 8.54, 118.78 ppm; 3.71 A): 3 out of 36 assignments used, quality = 0.96: * HB2 LEU 55 + H GLU 56 OK 75 100 - 75 - 4.6=51, 4.0/6715=12...(10) HG13 ILE 67 + H GLU 56 OK 62 100 - 62 - 1.8/2116=11, 2.1/2132=10...(17) HB2 ARG 66 + H GLU 56 OK 57 96 - 59 - 1.8/2051=9, 2.9/2060=7...(18) HB2 LEU 70 - H GLU 56 OK 38 100 - 38 - 3.1/6720=7, 2211/4.7=6...(12) HD2 LYS 58 - H GLU 56 OK 34 95 - 36 - 5.5/9577=6, 5.0/6712=4...(13) HB ILE 28 - H SER 9 OK 32 50 - 64 - 9031/2.9=12, 751=10...(18) HB ILE 28 - H GLU 56 OK 18 96 - 19 - 751=2, 2.1/6718=2...(7) HB ILE 11 - H SER 9 OK 16 40 - 40 - 2.1/8735=6, 8691/4.1=5...(15) HB3 PRO 43 - H GLU 56 OK 16 63 - 25 - 3.0/6722=3, 2.3/6723=3...(15) HB3 LYS 13 - H GLU 56 OK 15 100 - 15 - 273=2, 3.0/251=1, 4.0/6126=1 HB2 GLN 50 - H GLU 56 OK 13 91 - 15 - 3.0/6725=2, 3.0/6716=2...(4) HB ILE 11 - H GLU 56 OK 12 82 - 15 - 2.1/8735=2, 2.9/8742=2...(5) HB2 ARG 44 - H GLU 56 OK 11 95 - 11 - 10896/5.2=2, 1263/4.0=1 HG13 ILE 67 - H SER 9 OK 11 56 - 19 - 2.1/2132=2, 1.8/2116=2...(10) QB ALA 62 - H GLU 56 OK 11 81 - 13 - 8393/4.7=2, 9646/6865=1 HG LEU 36 - H GLU 56 poor 10 61 - 16 - 3.0/6719=3, 2.1/6718=2...(6) HG13 ILE 77 - H GLU 56 poor 9 75 - 12 - 3.0/9512=1, 9705/4.7=1 HD2 LYS 31 - H GLU 56 lone 8 92 - 8 - HD3 LYS 31 - H GLU 56 lone 8 92 - 8 - HB2 LEU 70 - H SER 9 poor 7 56 - 13 - 2205/4.6=3, 8691/4.1=2 HB2 LEU 55 - H SER 9 poor 7 56 - 12 - 1669=1, 1.8/1678=1, 3.1/6720=1 HB2 ARG 66 - H SER 9 poor 6 51 - 11 - 1.8/2051=1 HG2 ARG 44 - H GLU 56 lone 5 75 - 7 - HG3 ARG 44 - H GLU 56 lone 5 71 - 7 - HD2 LYS 58 - H SER 9 lone 4 49 - 9 - 8691/4.1=2 HB2 GLN 50 - H SER 9 lone 4 46 - 9 - 8691/4.1=2, 1402/4.6=1 HB3 LYS 13 - H SER 9 lone 3 56 - 5 - HD2 LYS 31 - H SER 9 lone 2 47 - 5 - HD3 LYS 31 - H SER 9 lone 2 47 - 5 - HB2 ARG 44 - H SER 9 lone 1 49 - 3 - QB ALA 62 - H SER 9 lone 1 39 - 2 - HG LEU 36 - H SER 9 lone 1 28 - 3 - HB3 PRO 43 - H SER 9 lone 1 29 - 2 - HG13 ILE 77 - H SER 9 lone 1 36 - 1 - HG2 ARG 44 - H SER 9 lone 0 36 - 1 - HG3 ARG 44 - H SER 9 lone 0 33 - 1 - Peak 6718 from nnoeabs.peaks (0.77, 8.54, 118.78 ppm; 3.86 A): 4 out of 24 assignments used, quality = 0.95: * HB3 LEU 55 + H GLU 56 OK 79 100 - 79 - 4.6=58, 4.0/6715=13...(11) QD1 ILE 67 + H GLU 56 OK 50 73 - 69 - 2.1/2116=11, 2132=10...(23) QG2 ILE 28 + H SER 9 OK 32 52 - 61 - 2.1/751=9, ~9031=7...(17) QD2 LEU 36 + H GLU 56 OK 27 91 - 30 - 8248/4.7=6, 9162/3.6=5...(8) QG2 VAL 69 - H GLU 56 OK 23 99 - 23 - 8450/4.7=4, 4.0/6922=3...(8) QD1 ILE 11 - H SER 9 OK 22 56 - 40 - 2.9/8735=5, 8743=5...(15) QD1 ILE 11 - H GLU 56 OK 22 100 - 22 - 8743=2, 2.9/8735=2...(7) HG2 LYS 52 - H GLU 56 OK 22 87 - 25 - 3.8/6711=6, 10432/4.7=5...(8) QG1 VAL 29 - H SER 9 OK 22 49 - 44 - 9061/4.1=11, 2.1/8554=9...(9) QG2 ILE 28 - H GLU 56 OK 21 98 - 21 - 2.1/751=2, 759=2...(9) QD1 ILE 23 - H GLU 56 OK 20 96 - 21 - 2.1/6719=3, 1665/4.6=2...(8) QG2 ILE 23 - H GLU 56 OK 12 70 - 17 - 3.2/6719=2, 2.1/6719=2...(7) QG1 VAL 29 - H GLU 56 lone 10 95 - 10 - 2.1/8554=2, 4.0/6366=1 QG2 VAL 69 - H SER 9 poor 10 54 - 18 - 2187/4.6=6, 10474/4.1=2...(4) QG2 ILE 90 - H GLU 56 lone 7 98 - 7 - HB3 LEU 55 - H SER 9 poor 7 56 - 12 - 1678=1, 1.8/1669=1, 3.1/6720=1 QD1 ILE 67 - H SER 9 poor 6 35 - 18 - 2132=2, 2.1/2116=2...(8) QG2 ILE 90 - H SER 9 poor 6 53 - 11 - 766/4.6=1, 759=1, 9036/2.9=1 QD2 LEU 109 - H GLU 56 lone 5 96 - 5 - QD1 ILE 23 - H SER 9 lone 5 51 - 9 - 8743=1 HG2 LYS 52 - H SER 9 poor 5 43 - 11 - 1528/4.6=3, 8709/4.6=1 QD2 LEU 36 - H SER 9 lone 4 46 - 10 - 8709/4.6=2 QD2 LEU 109 - H SER 9 lone 2 51 - 4 - QG2 ILE 23 - H SER 9 lone 2 32 - 6 - Peak 6719 from nnoeabs.peaks (1.74, 8.54, 118.78 ppm; 3.85 A): 7 out of 16 assignments used, quality = 0.91: HB3 ARG 66 + H GLU 56 OK 51 79 - 64 - 2051=10, 2.9/2060=7...(21) * HG LEU 55 + H GLU 56 OK 50 100 - 50 - 2.1/6720=14, 2.1/6721=11...(10) HB3 LEU 36 + H GLU 56 OK 23 100 - 23 - 1675/4.6=3, 1699/4.7=3...(8) HB3 PRO 35 + H GLU 56 OK 20 98 - 21 - 3.0/6716=3, 2.3/6726=2...(9) HB2 GLN 96 + H GLU 56 OK 19 92 - 21 - 3.0/6716=3, 1.8/6726=2...(9) HG12 ILE 23 + H GLU 56 OK 18 88 - 21 - 1685/4.7=3, 1684/4.7=3...(8) HB ILE 23 + H GLU 56 OK 11 75 - 15 - 617/4.6=2, 1666/4.6=2...(8) HB VAL 25 - H GLU 56 poor 7 65 - 11 - 8150/4.7=3, 8943/4.7=2 HG LEU 55 - H SER 9 lone 5 56 - 9 - 2.1/6720=1 HB3 ARG 66 - H SER 9 poor 4 38 - 10 - 2051=1 HB3 LEU 36 - H SER 9 lone 3 56 - 5 - HB3 PRO 35 - H SER 9 lone 2 52 - 4 - HG12 ILE 23 - H SER 9 lone 2 44 - 4 - HB ILE 23 - H SER 9 lone 1 36 - 4 - HB2 GLN 96 - H SER 9 lone 1 47 - 2 - HB VAL 25 - H SER 9 lone 1 30 - 3 - Peak 6720 from nnoeabs.peaks (0.43, 8.54, 118.78 ppm; 4.14 A): 2 out of 6 assignments used, quality = 0.95: * QD1 LEU 55 + H GLU 56 OK 87 100 - 87 - 4.7=68, 4.5/6715=12...(23) QD1 LEU 70 + H GLU 56 OK 62 99 - 63 - 1667/4.6=8, 1676/4.6=8...(25) QD2 LEU 15 - H GLU 56 OK 33 99 - 33 - 1676/4.6=5, 1667/4.6=5...(7) QD1 LEU 55 - H SER 9 poor 8 56 - 15 - 9487/4.6=2, 1694=1...(4) QD1 LEU 70 - H SER 9 poor 7 54 - 14 - 2238/4.6=3, 10482/4.6=1 QD2 LEU 15 - H SER 9 lone 2 54 - 3 - Peak 6721 from nnoeabs.peaks (0.33, 8.54, 118.78 ppm; 4.40 A): 3 out of 10 assignments used, quality = 0.98: * QD2 LEU 55 + H GLU 56 OK 94 100 - 94 - 4.7=82, 2.1/6720=17...(19) HB2 LYS 58 + H GLU 56 OK 52 92 - 57 - 3.7/9577=15, 3.0/6712=10...(14) QG2 ILE 61 + H GLU 56 OK 46 100 - 47 - 9625/3.6=8, 1677/4.6=7...(15) QG1 VAL 21 - H GLU 56 OK 19 90 - 21 - 4.3/6715=3, 8868/4.6=2...(7) QG2 VAL 76 - H GLU 56 OK 16 63 - 25 - 2.1/6724=3, ~2401=2...(13) QG1 VAL 21 - H SER 9 poor 10 45 - 22 - 584/2.9=5, ~590=3...(7) QD2 LEU 55 - H SER 9 poor 8 56 - 13 - 2.1/6720=2, 3.1/1669=1...(5) QG2 ILE 61 - H SER 9 lone 3 55 - 6 - HB2 LYS 58 - H SER 9 lone 3 47 - 7 - 1761/4.2=2 QG2 VAL 76 - H SER 9 lone 1 29 - 4 - 10505/4.6=1 Peak 6722 from nnoeabs.peaks (3.54, 8.54, 118.78 ppm; 3.26 A): 2 out of 16 assignments used, quality = 1.00: * HA GLU 56 + H GLU 56 OK 100 100 - 100 - 3.0=100 HA ILE 67 + H GLU 56 OK 51 94 - 55 - 2088=10, 3.0/2100=7...(21) HD2 PRO 43 - H GLU 56 OK 22 96 - 23 - 1712/4.0=3, 2.3/6723=2...(11) HA VAL 76 - H GLU 56 OK 12 85 - 13 - 9923/4.5=2, 3.0/6724=1...(5) HA THR 74 - H GLU 56 lone 10 100 - 10 - 3.0/6715=1, 6734/4.5=1 HA PRO 43 - H GLU 56 poor 9 77 - 12 - 3.8/6723=1, 1712/4.0=1, ~1219=1 HA TRP 48 - H GLU 56 poor 8 65 - 12 - 3.0/6715=2 HB3 TRP 60 - H GLU 56 lone 6 75 - 8 - 4.3/6727=2 HA ILE 67 - H SER 9 poor 5 49 - 11 - 2096/4.6=2, 2088=2 HA GLU 56 - H SER 9 lone 4 56 - 6 - 1703=1 HA THR 74 - H SER 9 lone 1 56 - 2 - HA VAL 76 - H SER 9 lone 1 42 - 3 - HA TRP 48 - H SER 9 lone 1 30 - 2 - HD2 PRO 43 - H SER 9 lone 1 50 - 1 - HA PRO 43 - H SER 9 lone 0 37 - 1 - HB3 TRP 60 - H SER 9 lone 0 36 - 1 - Peak 6723 from nnoeabs.peaks (1.91, 8.54, 118.78 ppm; 2.87 A): 5 out of 20 assignments used, quality = 0.90: * HB2 GLU 56 + H GLU 56 OK 67 100 - 67 - 4.0=37, 1.8/1719=12...(11) HG3 GLU 56 + H GLU 56 OK 55 96 - 57 - 5.2=17, 1.8/6725=13...(11) HG3 PRO 43 + H GLU 56 OK 13 98 - 14 - 2.3/6722=2, 1705/3.0=2...(4) HB2 GLU 110 + H GLU 56 OK 13 92 - 14 - 1.8/6724=3, 3.0/1599=3...(5) HB3 LEU 70 + H GLU 56 OK 12 68 - 17 - 3.1/6720=4, 2220/4.7=2...(6) HG3 PRO 35 - H GLU 56 lone 9 99 - 9 - 2.3/6716=2, 2.3/6719=2...(4) HB3 GLU 63 - H GLU 56 poor 8 79 - 11 - 3.0/10457=2, 4.4/9698=2 HB3 GLN 96 - H GLU 56 lone 5 61 - 9 - 3.0/6716=2, 1.8/6719=2 HB3 ARG 44 - H GLU 56 lone 3 84 - 4 - HB2 GLU 56 - H SER 9 lone 2 56 - 4 - HG3 GLU 56 - H SER 9 lone 2 51 - 4 - HB3 GLU 101 - H GLU 56 lone 2 71 - 2 - HB3 LEU 70 - H SER 9 lone 1 31 - 4 - HB3 GLU 63 - H SER 9 lone 1 38 - 3 - HG3 PRO 35 - H SER 9 lone 1 54 - 1 - HB2 GLU 110 - H SER 9 lone 0 47 - 1 - HG3 PRO 43 - H SER 9 lone 0 53 - 1 - HB3 ARG 44 - H SER 9 lone 0 41 - 1 - HB3 GLU 101 - H SER 9 lone 0 33 - 1 - HB3 GLN 96 - H SER 9 lone 0 28 - 1 - Peak 6724 from nnoeabs.peaks (1.83, 8.54, 118.78 ppm; 3.05 A): 3 out of 20 assignments used, quality = 0.88: * HB3 GLU 56 + H GLU 56 OK 72 100 - 72 - 4.0=44, 1.8/6726=12...(10) HB ILE 67 + H GLU 56 OK 45 91 - 50 - 2100=10, 2.1/2108=7...(19) HB3 GLU 110 + H GLU 56 OK 21 100 - 21 - 3.0/1599=4, 1706/3.0=3...(9) HB VAL 76 - H GLU 56 poor 10 98 - 10 - 2401/3.0=2, 3.0/6722=1 HB2 LEU 17 - H GLU 56 lone 8 84 - 9 - 1.8/6725=2, 1706/3.0=1, ~1707=1 HB VAL 29 - H SER 9 poor 7 48 - 15 - 2.1/8554=5, 4.0/6366=3...(6) HB VAL 29 - H GLU 56 lone 5 93 - 5 - 2.1/8554=1 HB VAL 103 - H GLU 56 lone 4 63 - 7 - 8531=2, 2.1/10221=1, 2.1/10234=1 HB ILE 67 - H SER 9 lone 4 46 - 9 - 2100=1, 2.1/2108=1, 3.2/2132=1 HB3 GLN 86 - H GLU 56 lone 4 100 - 4 - HB3 GLU 56 - H SER 9 lone 3 56 - 5 - HB3 LEU 12 - H GLU 56 lone 3 77 - 3 - HB2 GLN 89 - H GLU 56 lone 1 84 - 1 - HB3 GLU 110 - H SER 9 lone 1 56 - 2 - HB3 GLN 86 - H SER 9 lone 1 56 - 1 - HB2 LEU 17 - H SER 9 lone 1 41 - 2 - HB VAL 76 - H SER 9 lone 1 52 - 1 - HB3 LEU 12 - H SER 9 lone 1 37 - 1 - HB VAL 103 - H SER 9 lone 0 29 - 1 - HB2 GLN 89 - H SER 9 lone 0 41 - 1 - Peak 6725 from nnoeabs.peaks (2.38, 8.54, 118.78 ppm; 3.26 A): 3 out of 20 assignments used, quality = 0.75: * HG2 GLU 56 + H GLU 56 OK 68 100 - 68 - 5.2=25, 1.8/1733=15...(11) HB3 LEU 17 + H GLU 56 OK 11 90 - 12 - 1707/3.0=2, 1723/4.0=2...(6) HG2 GLN 50 + H GLU 56 OK 10 100 - 10 - 1707/3.0=2, 1422/3.6=1 HG2 GLU 54 - H GLU 56 poor 9 61 - 16 - 3.9/8564=7, 5.2/6713=4...(4) HG2 GLU 75 - H GLU 56 lone 8 99 - 8 - 1707/3.0=2, 6737/4.5=2 HB2 PHE 41 - H GLU 56 lone 6 100 - 6 - 1707/3.0=1, 1723/4.0=1 HB2 PRO 100 - H SER 9 poor 6 51 - 11 - 2810/4.0=2, 2810/4.0=2 HB2 GLN 81 - H GLU 56 lone 5 81 - 6 - HB2 PRO 100 - H GLU 56 lone 4 96 - 4 - HG2 GLU 56 - H SER 9 lone 3 56 - 6 - 1726=1 HG3 GLN 19 - H GLU 56 lone 3 99 - 3 - HB2 GLU 101 - H GLU 56 lone 3 77 - 4 - HG2 GLN 50 - H SER 9 lone 2 56 - 4 - 1421/4.6=2 HB2 PHE 41 - H SER 9 lone 1 56 - 2 - 1149/3.6=1 HB3 LEU 17 - H SER 9 lone 1 45 - 2 - HG2 GLU 75 - H SER 9 lone 1 53 - 1 - HG2 GLU 54 - H SER 9 lone 1 28 - 2 - HG3 GLN 19 - H SER 9 lone 1 54 - 1 - HB2 GLN 81 - H SER 9 lone 0 39 - 1 - HB2 GLU 101 - H SER 9 lone 0 37 - 1 - Peak 6726 from nnoeabs.peaks (1.90, 8.54, 118.78 ppm; 2.87 A): 4 out of 22 assignments used, quality = 0.88: HB2 GLU 56 + H GLU 56 OK 64 96 - 67 - 4.0=37, 1.8/1719=12...(11) * HG3 GLU 56 + H GLU 56 OK 57 100 - 57 - 5.2=17, 1.8/6725=13...(11) HB2 GLU 110 + H GLU 56 OK 15 100 - 15 - 1.8/6724=3, 3.0/1599=3...(5) HG3 PRO 43 + H GLU 56 OK 11 82 - 13 - 2.3/6722=2, 1705/3.0=2...(4) HG3 PRO 35 - H GLU 56 lone 9 100 - 9 - 2.3/6716=2, 2.3/6719=2...(4) HB3 GLN 96 - H GLU 56 lone 8 88 - 9 - 3.0/6716=2, 1.8/6719=2 HB VAL 103 - H GLU 56 lone 6 84 - 7 - 8531=2, 2.1/10221=1 HB3 ARG 44 - H GLU 56 lone 4 99 - 4 - HB2 LEU 17 - H GLU 56 lone 4 63 - 6 - 1.8/6725=2, ~1707=1 HG3 GLU 56 - H SER 9 lone 2 56 - 4 - HB2 GLU 56 - H SER 9 lone 2 51 - 4 - HB3 LEU 12 - H GLU 56 lone 2 71 - 2 - HG3 PRO 35 - H SER 9 lone 1 56 - 1 - HB2 GLN 89 - H GLU 56 lone 1 63 - 1 - HB2 GLU 110 - H SER 9 lone 1 56 - 1 - HB VAL 103 - H SER 9 lone 0 41 - 1 - HB3 ARG 44 - H SER 9 lone 0 53 - 1 - HB2 LEU 17 - H SER 9 lone 0 29 - 1 - HB3 LEU 12 - H SER 9 lone 0 33 - 1 - HB3 GLN 96 - H SER 9 lone 0 44 - 1 - HG3 PRO 43 - H SER 9 lone 0 40 - 1 - HB2 GLN 89 - H SER 9 lone 0 29 - 0 - Peak 6727 from nnoeabs.peaks (6.98, 8.54, 118.78 ppm; 3.12 A): 3 out of 16 assignments used, quality = 0.80: * H ALA 57 + H GLU 56 OK 64 100 - 64 - 4.5=32, 2.9/9534=11...(13) H LYS 58 + H GLU 56 OK 34 73 - 47 - 3.7/9534=9, 4.5/6733=7...(15) H ILE 61 + H GLU 56 OK 15 100 - 15 - 6801/4.7=2, 4.0/6721=2...(5) QE PHE 41 - H GLU 56 lone 7 99 - 7 - 1709/3.0=1, 1725/4.0=1 HD22 ASN 108 - H GLU 56 lone 6 88 - 7 - 1.7/6713=1, 1709/3.0=1 HE21 GLN 72 - H GLU 56 lone 4 91 - 5 - H ALA 57 - H SER 9 lone 3 56 - 5 - 6733=2 HZ3 TRP 48 - H GLU 56 lone 2 59 - 4 - HD2 HIS 7 - H GLU 56 lone 2 90 - 2 - H LYS 58 - H SER 9 lone 1 35 - 3 - HE21 GLN 72 - H SER 9 lone 1 46 - 2 - H ILE 61 - H SER 9 lone 1 56 - 1 - QE PHE 41 - H SER 9 lone 0 53 - 1 - HD22 ASN 108 - H SER 9 lone 0 44 - 1 - HD2 HIS 7 - H SER 9 lone 0 45 - 1 - HZ3 TRP 48 - H SER 9 lone 0 27 - 1 - Peak 6728 from nnoeabs.peaks (6.98, 6.98, 118.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 57 + H ALA 57 OK 100 100 - 100 Peak 6729 from nnoeabs.peaks (4.10, 6.98, 118.03 ppm; 3.77 A): 4 out of 5 assignments used, quality = 0.88: HA LYS 58 + H ALA 57 OK 72 100 - 72 - 4.4/6740=15, ~6744=10...(22) * HA ASP 53 + H ALA 57 OK 35 100 - 35 - 3.6/9453=8, 1599/4.5=7...(8) HA GLU 110 + H ALA 57 OK 24 85 - 28 - 1718/4.3=5, 1710/4.3=5...(8) HA VAL 6 + H ALA 57 OK 10 100 - 10 - 6746/4.5=2, 1718/4.3=1...(4) HB THR 8 - H ALA 57 lone 8 92 - 8 - 8694/4.5=2, 1718/4.3=1 Peak 6730 from nnoeabs.peaks (4.04, 6.98, 118.03 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.75: * HA GLU 54 + H ALA 57 OK 69 100 - 69 - 1744/2.9=28, 1621=22...(14) HA GLU 75 + H ALA 57 OK 19 98 - 20 - 1744/2.9=5, 3.8/6737=3...(7) HA ALA 93 - H ALA 57 lone 7 81 - 8 - 1744/2.9=2, 3.6/9535=1 HA2 GLY 106 - H ALA 57 lone 1 71 - 1 - Peak 6731 from nnoeabs.peaks (8.44, 6.98, 118.03 ppm; 4.18 A): 4 out of 7 assignments used, quality = 0.82: * H LEU 55 + H ALA 57 OK 70 100 - 70 - 3.6/6730=22, 9533/2.9=15...(13) H ASN 78 + H ALA 57 OK 24 99 - 25 - 6715/4.5=5, 6709=4...(7) H THR 74 + H ALA 57 OK 13 75 - 17 - 7042/3.0=4, 9533/2.9=4...(5) H ALA 22 + H ALA 57 OK 11 97 - 12 - 2.9/11151=2, 6715/4.5=2...(4) H ASP 82 - H ALA 57 lone 7 94 - 7 - 9533/2.9=1 H HIS 7 - H ALA 57 lone 6 75 - 8 - 3.6/6729=2, 9533/2.9=1 H TRP 48 - H ALA 57 lone 6 79 - 7 - 6715/4.5=2 Peak 6732 from nnoeabs.peaks (3.71, 6.98, 118.03 ppm; 4.44 A): 6 out of 8 assignments used, quality = 0.89: * HA LEU 55 + H ALA 57 OK 68 100 - 68 - 3.6/6733=21, 3.0/6731=17...(12) HA GLU 63 + H ALA 57 OK 22 70 - 32 - 9537/2.9=4, 9670/3.0=4...(11) HA GLN 96 + H ALA 57 OK 22 98 - 22 - 9527/3.6=3, 6716/4.5=3...(7) HD2 PRO 35 + H ALA 57 OK 19 98 - 19 - 9527/3.6=4, 6716/4.5=3...(6) HA GLN 50 + H ALA 57 OK 18 99 - 18 - 9561/4.5=3, 9527/3.6=3...(5) HA LEU 83 + H ALA 57 OK 17 91 - 18 - 9561/4.5=3, 3.6/9535=3...(6) HB3 SER 38 - H ALA 57 lone 6 100 - 6 - HB2 SER 34 - H ALA 57 lone 2 73 - 3 - Peak 6733 from nnoeabs.peaks (8.54, 6.98, 118.03 ppm; 3.10 A): 3 out of 6 assignments used, quality = 0.77: * H GLU 56 + H ALA 57 OK 63 100 - 63 - 4.5=32, 9534/2.9=11...(13) H ILE 67 + H ALA 57 OK 31 100 - 31 - 1703/3.6=5, 9534/2.9=5...(8) H VAL 14 + H ALA 57 OK 10 100 - 10 - 9534/2.9=2, 1703/3.6=1...(5) H ILE 28 - H ALA 57 lone 6 84 - 7 - 9534/2.9=1 H SER 9 - H ALA 57 lone 3 61 - 5 - 6727=1 H ASP 46 - H ALA 57 lone 3 75 - 3 - Peak 6734 from nnoeabs.peaks (3.54, 6.98, 118.03 ppm; 3.76 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 56 + H ALA 57 OK 100 100 - 100 - 3.6=100 HA ILE 67 - H ALA 57 OK 35 94 - 38 - 3.0/6733=9, 1720/4.3=5...(10) HA VAL 76 - H ALA 57 OK 20 85 - 23 - 9923=5, 4.8/6730=3...(9) HD2 PRO 43 - H ALA 57 OK 18 96 - 19 - 1199/4.3=3, 1720/4.3=3...(6) HA THR 74 - H ALA 57 OK 17 100 - 17 - 9923=3, 3.0/6731=2...(6) HB3 TRP 60 - H ALA 57 OK 10 75 - 14 - 9560/4.5=3, 4.0/6788=2...(7) HA PRO 43 - H ALA 57 lone 7 77 - 9 - 3.8/6735=2, 1712/4.3=1 HA TRP 48 - H ALA 57 lone 5 65 - 7 - 3.0/6731=1 Peak 6735 from nnoeabs.peaks (1.91, 6.98, 118.03 ppm; 3.43 A): 5 out of 10 assignments used, quality = 0.92: * HB2 GLU 56 + H ALA 57 OK 75 100 - 75 - 4.3=49, 1.8/6736=15...(11) HG3 GLU 56 + H ALA 57 OK 49 96 - 51 - 3.0/6736=11, 1734/3.6=10...(11) HB2 GLU 110 + H ALA 57 OK 15 92 - 17 - 1.8/6736=4, 3.0/6729=4...(5) HG3 PRO 43 + H ALA 57 OK 14 98 - 14 - 2.3/6734=2, 1248/3.6=2...(6) HB3 GLU 63 + H ALA 57 OK 13 79 - 16 - 3.0/6732=2, ~9672=2...(7) HG3 PRO 35 - H ALA 57 lone 8 99 - 8 - 2.3/6732=2, 1708/3.6=1 HB3 LEU 70 - H ALA 57 lone 7 68 - 10 - 2213/3.6=2, 2.9/6740=1...(4) HB3 GLN 96 - H ALA 57 lone 5 61 - 8 - 3.0/6732=2 HB3 ARG 44 - H ALA 57 lone 3 84 - 4 - HB3 GLU 101 - H ALA 57 lone 3 71 - 4 - Peak 6736 from nnoeabs.peaks (1.83, 6.98, 118.03 ppm; 3.72 A): 4 out of 10 assignments used, quality = 0.91: * HB3 GLU 56 + H ALA 57 OK 80 100 - 80 - 4.3=62, 1.8/6738=16...(10) HB ILE 67 + H ALA 57 OK 29 91 - 33 - 4.0/6733=7, 2101/3.6=7...(9) HB3 GLU 110 + H ALA 57 OK 21 100 - 22 - 3.0/6729=4, 1706/3.6=4...(5) HB VAL 76 + H ALA 57 OK 14 98 - 14 - 3.0/9923=4, 2401/3.6=2...(7) HB2 LEU 17 - H ALA 57 poor 9 84 - 11 - 1.8/6737=2, 3.0/11145=2...(5) HB3 GLN 86 - H ALA 57 lone 4 100 - 4 - HB VAL 103 - H ALA 57 lone 3 63 - 5 - 8531/4.5=1 HB3 LEU 12 - H ALA 57 lone 3 77 - 4 - HB VAL 29 - H ALA 57 lone 3 93 - 3 - HB2 GLN 89 - H ALA 57 lone 2 84 - 2 - Peak 6737 from nnoeabs.peaks (2.38, 6.98, 118.03 ppm; 4.57 A): 6 out of 10 assignments used, quality = 0.92: * HG2 GLU 56 + H ALA 57 OK 73 100 - 73 - 1707/3.6=21, 3.0/6736=19...(11) HG2 GLU 75 + H ALA 57 OK 33 99 - 33 - 3.8/6730=7, 9942/3.0=6...(13) HG2 GLU 54 + H ALA 57 OK 30 61 - 50 - 3.9/6730=23, 5.2/9453=8...(11) HB3 LEU 17 + H ALA 57 OK 20 90 - 22 - 1723/4.3=4, 1707/3.6=4...(8) HG2 GLN 50 + H ALA 57 OK 16 100 - 16 - 3.9/6732=3, 1707/3.6=3...(6) HB2 PHE 41 + H ALA 57 OK 12 100 - 12 - 1723/4.3=2, 1707/3.6=2...(5) HB2 GLN 81 - H ALA 57 lone 8 81 - 10 - 1707/3.6=1, 1723/4.3=1...(4) HB2 GLU 101 - H ALA 57 lone 7 77 - 9 - HB2 PRO 100 - H ALA 57 lone 7 96 - 7 - HG3 GLN 19 - H ALA 57 lone 5 99 - 5 - Peak 6738 from nnoeabs.peaks (1.90, 6.98, 118.03 ppm; 3.43 A): 4 out of 11 assignments used, quality = 0.90: HB2 GLU 56 + H ALA 57 OK 71 96 - 74 - 4.3=49, 1.8/6736=15...(11) * HG3 GLU 56 + H ALA 57 OK 51 100 - 51 - 3.0/6736=11, 1734/3.6=10...(11) HB2 GLU 110 + H ALA 57 OK 17 100 - 17 - 1.8/6736=4, 3.0/6729=4...(5) HG3 PRO 43 + H ALA 57 OK 11 82 - 13 - 2.3/6734=2, 1705/3.6=2...(5) HG3 PRO 35 - H ALA 57 lone 8 100 - 8 - 2.3/6732=2, 1708/3.6=1 HB3 GLN 96 - H ALA 57 lone 8 88 - 9 - 3.0/6732=2 HB2 LEU 17 - H ALA 57 lone 5 63 - 7 - 1.8/6737=2, 3.0/11145=1 HB VAL 103 - H ALA 57 lone 4 84 - 5 - 8531/4.5=1 HB3 ARG 44 - H ALA 57 lone 4 99 - 4 - HB3 LEU 12 - H ALA 57 lone 2 71 - 3 - HB2 GLN 89 - H ALA 57 lone 1 63 - 1 - Peak 6739 from nnoeabs.peaks (4.17, 6.98, 118.03 ppm; 3.00 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 57 + H ALA 57 OK 100 100 - 100 - 3.0=100 HA ALA 62 - H ALA 57 OK 13 93 - 14 - 3.0/6807=2, 1746/2.9=2...(5) HA GLN 72 - H ALA 57 lone 9 99 - 9 - 2277=1 HB THR 5 - H ALA 57 lone 1 90 - 1 - Peak 6740 from nnoeabs.peaks (1.44, 6.98, 118.03 ppm; 2.49 A): 2 out of 13 assignments used, quality = 0.77: * QB ALA 57 + H ALA 57 OK 70 100 - 70 - 2.9=61, 9534/4.5=4...(8) HG3 LYS 58 + H ALA 57 OK 22 85 - 25 - 4.0/6729=4, 1.8/9539=3...(10) HG2 PRO 43 - H ALA 57 lone 4 59 - 7 - 1.8/6735=1, 2.3/6734=1 HB ILE 77 - H ALA 57 lone 4 92 - 5 - 4.5/6731=1 HB2 LEU 36 - H ALA 57 lone 4 95 - 5 - HG LEU 70 - H ALA 57 lone 4 97 - 4 - QB ALA 47 - H ALA 57 lone 2 97 - 2 - HG13 ILE 11 - H ALA 57 lone 2 93 - 2 - HB2 LEU 109 - H ALA 57 lone 2 65 - 3 - HG2 LYS 31 - H ALA 57 lone 2 94 - 2 - HD3 LYS 13 - H ALA 57 lone 1 63 - 2 - HD2 LYS 13 - H ALA 57 lone 1 63 - 2 - QB ALA 45 - H ALA 57 lone 1 82 - 2 - Peak 6741 from nnoeabs.peaks (7.01, 6.98, 118.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: H ALA 57 + H ALA 57 OK 73 73 - 100 Reference assignment not found: H LYS 58 - H ALA 57 Peak 6742 from nnoeabs.peaks (7.01, 7.01, 118.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 58 + H LYS 58 OK 100 100 - 100 Peak 6743 from nnoeabs.peaks (6.98, 7.01, 118.78 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: H LYS 58 + H LYS 58 OK 73 73 - 100 Reference assignment not found: H ALA 57 - H LYS 58 Peak 6744 from nnoeabs.peaks (4.17, 7.01, 118.78 ppm; 3.39 A): 2 out of 4 assignments used, quality = 0.92: * HA ALA 57 + H LYS 58 OK 90 100 - 90 - 3.6=86, 2.1/1748=18...(8) HA ALA 62 + H LYS 58 OK 15 93 - 16 - 2.1/6748=3, 9658/3.7=2...(8) HA GLN 72 - H LYS 58 lone 4 99 - 4 - 6739/4.5=1 HB THR 5 - H LYS 58 lone 1 90 - 1 - Peak 6745 from nnoeabs.peaks (1.44, 7.01, 118.78 ppm; 2.86 A): 3 out of 13 assignments used, quality = 0.88: * QB ALA 57 + H LYS 58 OK 68 100 - 68 - 3.7=46, 2.1/6744=19...(9) HG3 LYS 58 + H LYS 58 OK 52 85 - 61 - 5.0=19, 1.8/6749=10...(17) HB2 LEU 36 + H LYS 58 OK 22 95 - 23 - 3.1/8241=7, 3.1/8238=4...(8) HG2 LYS 31 - H LYS 58 lone 9 94 - 10 - 1.8/6752=3, 3.0/6751=1...(4) HG2 PRO 43 - H LYS 58 poor 8 59 - 14 - 2.3/9560=2, 1794/3.0=2...(5) HB ILE 77 - H LYS 58 lone 7 92 - 7 - HD2 LYS 13 - H LYS 58 lone 5 63 - 9 - HD3 LYS 13 - H LYS 58 lone 5 63 - 9 - HB2 LEU 109 - H LYS 58 lone 4 65 - 6 - 1.8/6748=1 HG LEU 70 - H LYS 58 lone 4 97 - 4 - HG13 ILE 11 - H LYS 58 lone 3 93 - 3 - QB ALA 45 - H LYS 58 lone 2 82 - 3 - QB ALA 47 - H LYS 58 lone 2 97 - 2 - Peak 6746 from nnoeabs.peaks (4.11, 7.01, 118.78 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 58 + H LYS 58 OK 100 100 - 100 - 3.0=100 HA ASP 53 - H LYS 58 OK 20 100 - 20 - 6729/4.5=3, 9447=3...(10) HA GLU 110 - H LYS 58 OK 13 92 - 14 - 6729/4.5=2, 1761/3.7=2...(6) HA VAL 6 - H LYS 58 OK 12 99 - 12 - 1761/3.7=2, 1783/5.0=2...(6) HB THR 8 - H LYS 58 OK 10 85 - 12 - 8694=2, 4.2/8699=1, 1761/3.7=1 Peak 6747 from nnoeabs.peaks (0.35, 7.01, 118.78 ppm; 3.34 A): 2 out of 3 assignments used, quality = 0.96: * HB2 LYS 58 + H LYS 58 OK 89 100 - 89 - 3.7=74, 1.8/6748=14...(17) QG2 ILE 61 + H LYS 58 OK 67 98 - 69 - 3.3/9545=15, 2.1/6749=10...(23) QD2 LEU 55 - H LYS 58 OK 44 92 - 48 - 3.9/9561=8, 4.7/9577=7...(19) Peak 6748 from nnoeabs.peaks (1.55, 7.01, 118.78 ppm; 3.14 A): 5 out of 15 assignments used, quality = 0.92: * HB3 LYS 58 + H LYS 58 OK 81 100 - 81 - 3.7=61, 1.8/6747=14...(13) HG LEU 36 + H LYS 58 OK 32 98 - 33 - 2.1/8241=11, 2.1/8238=6...(10) QB ALA 62 + H LYS 58 OK 18 88 - 21 - 2.1/6744=4, 8393/3.7=4...(8) HB2 ARG 66 + H LYS 58 OK 12 65 - 19 - 4.7/9577=3, 2.9/6749=3...(7) HB3 LEU 83 + H LYS 58 OK 12 100 - 12 - 3.0/9561=2, 3.0/6752=2 HB3 LEU 109 - H LYS 58 lone 9 100 - 8 - 1.8/6750=1, 1752/3.0=1 HG3 ARG 44 - H LYS 58 lone 8 94 - 9 - HG2 ARG 44 - H LYS 58 lone 8 92 - 9 - HG13 ILE 77 - H LYS 58 lone 8 92 - 8 - 1752/3.0=1, 3.0/6750=1 HD2 LYS 88 - H LYS 58 poor 7 73 - 10 - 3.0/6753=2, 3.0/6753=2 HD3 LYS 88 - H LYS 58 poor 7 73 - 10 - 3.0/6753=2, 3.0/6753=2 HG LEU 109 - H LYS 58 lone 6 94 - 6 - HB3 LYS 84 - H LYS 58 lone 4 68 - 6 - 3.0/6752=1 QB ALA 73 - H LYS 58 lone 2 81 - 2 - HG LEU 12 - H LYS 58 lone 2 85 - 2 - Peak 6749 from nnoeabs.peaks (1.28, 7.01, 118.78 ppm; 3.25 A): 3 out of 9 assignments used, quality = 0.93: * HG2 LYS 58 + H LYS 58 OK 75 100 - 75 - 5.0=27, 1.8/6750=12...(20) HB ILE 61 + H LYS 58 OK 64 99 - 64 - 3.2/9545=14, 2.1/6747=10...(18) HG2 ARG 66 + H LYS 58 OK 23 99 - 23 - 9711/3.7=4, 1753/3.0=3...(9) HG12 ILE 67 - H LYS 58 OK 14 71 - 19 - 5.1/9577=3, 4.0/9560=3...(6) HB2 LYS 13 - H LYS 58 OK 13 82 - 15 - 1.8/6751=2, 4.6/9577=1...(6) HG12 ILE 28 - H LYS 58 OK 11 99 - 11 - 1753/3.0=1, 1764/3.7=1 HD2 LYS 52 - H LYS 58 lone 4 63 - 6 - HB3 LYS 98 - H LYS 58 lone 3 79 - 4 - QB ALA 93 - H LYS 58 lone 2 75 - 3 - Peak 6750 from nnoeabs.peaks (1.47, 7.01, 118.78 ppm; 2.96 A): 6 out of 12 assignments used, quality = 0.93: * HG3 LYS 58 + H LYS 58 OK 65 100 - 65 - 5.0=21, 1.8/6749=11...(17) QB ALA 57 + H LYS 58 OK 61 85 - 71 - 3.7=50, 2.1/6744=21...(9) HB2 LEU 36 + H LYS 58 OK 26 99 - 26 - 3.1/8241=7, 3.1/8238=4...(8) HG2 PRO 43 + H LYS 58 OK 16 97 - 17 - 1794/3.0=2, 1793=2...(6) HD2 LYS 13 + H LYS 58 OK 10 98 - 10 - 1754/3.0=1, 3.0/8423=1 HD3 LYS 13 + H LYS 58 OK 10 98 - 10 - 1754/3.0=1, 3.0/8423=1 HB ILE 77 - H LYS 58 lone 8 100 - 8 - 1754/3.0=1 HB2 LEU 109 - H LYS 58 lone 7 99 - 7 - 1.8/6748=1 QB ALA 45 - H LYS 58 lone 4 100 - 4 - HG LEU 70 - H LYS 58 lone 2 59 - 4 - HB3 LEU 51 - H LYS 58 lone 2 94 - 2 - QB ALA 47 - H LYS 58 lone 1 59 - 2 - Peak 6751 from nnoeabs.peaks (1.62, 7.01, 118.78 ppm; 3.64 A): 4 out of 13 assignments used, quality = 0.93: * HD2 LYS 58 + H LYS 58 OK 79 100 - 79 - 5.5=29, 1.8/6752=15...(20) HB2 LEU 55 + H LYS 58 OK 39 95 - 41 - 3.0/9561=12, 4.6/9577=8...(11) HD3 LYS 31 + H LYS 58 OK 24 100 - 24 - 3.0/6752=3, 1755/3.0=2...(12) HD2 LYS 31 + H LYS 58 OK 24 100 - 24 - 3.0/6752=3, 1755/3.0=2...(12) HG13 ILE 67 - H LYS 58 OK 21 88 - 24 - 5.1/9577=3, 4.0/9560=3...(8) HB3 PRO 43 - H LYS 58 OK 18 92 - 20 - 2.3/6750=3, 3.0/9560=3...(10) HB3 LYS 13 - H LYS 58 OK 17 91 - 18 - 1.8/6749=2, 4.6/9577=2...(8) HB2 ARG 66 - H LYS 58 OK 15 73 - 20 - 4.7/9577=4, 2.9/6749=4...(7) HB ILE 28 - H LYS 58 OK 13 100 - 13 - 3.0/6749=2, 755/5.0=2...(4) HB2 ARG 44 - H LYS 58 OK 13 100 - 13 - 1265/3.7=2, 10899/7.0=2...(5) HB2 GLN 50 - H LYS 58 OK 12 100 - 12 - 3.0/9561=3 HB2 LEU 70 - H LYS 58 lone 8 96 - 9 - HB ILE 11 - H LYS 58 lone 7 99 - 7 - Peak 6752 from nnoeabs.peaks (1.36, 7.01, 118.78 ppm; 3.82 A): 6 out of 10 assignments used, quality = 0.94: * HD3 LYS 58 + H LYS 58 OK 85 100 - 85 - 5.5=33, 1816/3.0=14...(25) HG3 LYS 31 + H LYS 58 OK 25 99 - 26 - 1756/3.0=4, 1767/3.7=3...(11) HG LEU 83 + H LYS 58 OK 18 99 - 18 - 3.7/9561=3, 1756/3.0=3...(7) QB ALA 64 + H LYS 58 OK 16 97 - 17 - 4.6/10466=3, 1756/3.0=2...(5) HB2 LYS 88 + H LYS 58 OK 13 77 - 16 - 4.8/6753=3, 4.8/6753=3...(5) HG3 LYS 84 + H LYS 58 OK 10 97 - 11 - 1756/3.0=2, 1767/3.7=1 HD3 LYS 84 - H LYS 58 lone 9 99 - 9 - 1756/3.0=2, 1767/3.7=1 HG LEU 17 - H LYS 58 lone 9 90 - 10 - 11145=1, 11145/4.5=1...(4) HB3 LYS 52 - H LYS 58 lone 7 70 - 10 - ~9562=1, 1756/3.0=1 QB ALA 3 - H LYS 58 lone 1 87 - 2 - Peak 6753 from nnoeabs.peaks (2.86, 7.01, 118.78 ppm; 5.01 A): 3 out of 7 assignments used, quality = 0.95: * HE2 LYS 58 + H LYS 58 OK 89 100 - 89 - 7.0=37, 3.0/6752=19...(20) HE2 LYS 88 + H LYS 58 OK 37 96 - 39 - 1790/5.0=7, 1823/5.5=6...(12) HE3 LYS 88 + H LYS 58 OK 34 92 - 38 - 1790/5.0=6, 1823/5.5=5...(12) HB2 ASN 78 - H LYS 58 poor 9 92 - 10 - 4.1/6709=1, 1823/5.5=1...(4) HB3 ASN 78 - H LYS 58 lone 4 59 - 7 - 4.1/6709=1 HB2 ASN 85 - H LYS 58 lone 3 65 - 5 - ~9562=2 HB3 ASN 108 - H LYS 58 lone 2 65 - 3 - Peak 6773 from nnoeabs.peaks (6.88, 6.88, 115.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TRP 60 + H TRP 60 OK 100 100 - 100 H ASP 65 + H ASP 65 OK 75 75 - 100 Peak 6775 from nnoeabs.peaks (4.21, 6.88, 115.11 ppm; 4.26 A): 1 out of 20 assignments used, quality = 1.00: * HA HIS 59 + H TRP 60 OK 100 100 - 100 - 3.6=100 HA ALA 62 - H TRP 60 OK 37 88 - 42 - 2.1/8386=13, 9628/4.6=10...(8) HA ALA 62 - H ASP 65 OK 34 60 - 57 - 2.1/8386=25, 9692/4.6=12...(9) HA HIS 59 - H ASP 65 poor 10 75 - 13 - 1854=4, 9692/4.6=3, 10443/6790=1 HA GLN 72 - H TRP 60 lone 7 75 - 10 - 9628/4.6=2, ~6986=1 HA ALA 47 - H ASP 65 lone 5 64 - 8 - 9292/4.0=1, 1337/4.6=1...(4) HB THR 74 - H TRP 60 lone 5 94 - 5 - 2.1/9918=1 HA GLN 72 - H ASP 65 lone 4 49 - 9 - 9692/4.6=2, 2276/4.0=1 HA ALA 47 - H TRP 60 lone 4 93 - 4 - HA VAL 102 - H TRP 60 lone 3 71 - 4 - 3.2/11147=1 HA3 GLY 106 - H ASP 65 lone 2 57 - 4 - 2956/3.6=1 HB THR 74 - H ASP 65 lone 2 65 - 3 - HB THR 5 - H TRP 60 lone 2 92 - 2 - HA VAL 29 - H TRP 60 lone 1 84 - 2 - HA VAL 102 - H ASP 65 lone 1 46 - 3 - 3.2/11147=1 HA3 GLY 106 - H TRP 60 lone 1 85 - 1 - HB THR 5 - H ASP 65 lone 1 63 - 2 - HA VAL 29 - H ASP 65 lone 1 56 - 2 - HA SER 38 - H TRP 60 lone 1 75 - 1 - HA SER 38 - H ASP 65 lone 1 49 - 2 - Peak 6776 from nnoeabs.peaks (3.18, 6.88, 115.11 ppm; 4.34 A): 2 out of 14 assignments used, quality = 0.99: * HB2 HIS 59 + H TRP 60 OK 88 100 - 88 - 4.6=82, 1851/3.6=19...(5) HB3 HIS 59 + H TRP 60 OK 88 100 - 88 - 4.6=82, 1851/3.6=19...(5) HB2 HIS 59 - H ASP 65 lone 6 75 - 8 - 3.0/1854=3, 1861=2, 1.8/1868=1 HB3 HIS 59 - H ASP 65 lone 6 75 - 8 - 3.0/1854=3, 1861=2, 1.8/1861=1 HB3 ASP 46 - H ASP 65 lone 4 70 - 5 - 3.9/6870=3 HB3 ASN 85 - H TRP 60 lone 3 100 - 3 - HB3 ASP 46 - H TRP 60 lone 3 98 - 3 - HA LYS 52 - H ASP 65 lone 2 55 - 4 - HA LYS 52 - H TRP 60 lone 2 82 - 3 - HB2 TRP 42 - H TRP 60 lone 2 99 - 2 - HB3 TRP 42 - H TRP 60 lone 2 99 - 2 - HB3 TRP 42 - H ASP 65 lone 1 71 - 2 - HB2 TRP 42 - H ASP 65 lone 1 71 - 2 - HB3 ASN 85 - H ASP 65 lone 1 73 - 2 - Peak 6777 from nnoeabs.peaks (3.18, 6.88, 115.11 ppm; 4.34 A): 2 out of 14 assignments used, quality = 0.99: * HB3 HIS 59 + H TRP 60 OK 88 100 - 88 - 4.6=82, 1851/3.6=19...(5) HB2 HIS 59 + H TRP 60 OK 88 100 - 88 - 4.6=82, 1851/3.6=19...(5) HB3 HIS 59 - H ASP 65 lone 6 75 - 8 - 3.0/1854=3, 1868=2, 1.8/1861=1 HB2 HIS 59 - H ASP 65 lone 6 75 - 8 - 3.0/1854=3, 1861=2, 1.8/1868=1 HB3 ASN 85 - H TRP 60 lone 3 100 - 3 - HB3 ASP 46 - H ASP 65 lone 3 68 - 5 - 3.9/6870=3 HB3 ASP 46 - H TRP 60 lone 3 96 - 3 - HA LYS 52 - H ASP 65 lone 2 52 - 4 - HA LYS 52 - H TRP 60 lone 2 79 - 3 - HB2 TRP 42 - H TRP 60 lone 2 98 - 2 - HB3 TRP 42 - H TRP 60 lone 2 98 - 2 - HB3 ASN 85 - H ASP 65 lone 1 74 - 2 - HB3 TRP 42 - H ASP 65 lone 1 70 - 2 - HB2 TRP 42 - H ASP 65 lone 1 70 - 2 - Peak 6780 from nnoeabs.peaks (4.51, 6.88, 115.11 ppm; 3.50 A): 1 out of 22 assignments used, quality = 1.00: * HA TRP 60 + H TRP 60 OK 100 100 - 100 - 3.0=100 HA ASP 65 - H ASP 65 OK 40 40 - 100 - 3.0=100 HA TRP 60 - H ASP 65 OK 21 75 - 28 - 1869=6, 3.6/6790=5...(9) HA ASN 68 - H ASP 65 OK 17 75 - 23 - 10465/3.6=3, ~2008=3...(10) HA ASP 65 - H TRP 60 OK 15 63 - 24 - 3.6/6854=6, 4.6/2002=4...(9) HA GLN 19 - H TRP 60 OK 14 97 - 15 - 3141/4.0=6, 1890/4.0=2 HA ASN 68 - H TRP 60 OK 12 100 - 12 - 2148/4.0=3, 1890/4.0=2 HA GLN 89 - H TRP 60 lone 9 100 - 9 - 1869=1, 1890/4.0=1, 1880/4.0=1 HA TYR 39 - H TRP 60 lone 4 97 - 4 - HA ALA 45 - H ASP 65 lone 3 75 - 4 - 3.6/6870=2 HA PRO 100 - H ASP 65 lone 3 72 - 5 - 2803/4.6=2, 10465/3.6=1 HA ALA 45 - H TRP 60 lone 3 100 - 3 - HA PRO 100 - H TRP 60 lone 3 99 - 3 - HA GLN 19 - H ASP 65 lone 3 69 - 5 - HA TYR 39 - H ASP 65 lone 3 69 - 4 - HA LYS 88 - H TRP 60 lone 3 98 - 3 - HA GLN 89 - H ASP 65 lone 2 73 - 3 - HA LYS 88 - H ASP 65 lone 2 71 - 2 - HA SER 4 - H TRP 60 lone 1 93 - 1 - HA SER 107 - H TRP 60 lone 1 79 - 1 - HA SER 4 - H ASP 65 lone 0 64 - 1 - HA SER 107 - H ASP 65 lone 0 52 - 1 - Peak 6781 from nnoeabs.peaks (2.97, 6.88, 115.11 ppm; 3.65 A): 6 out of 28 assignments used, quality = 0.95: * HB2 TRP 60 + H TRP 60 OK 90 100 - 90 - 4.0=73, 1871/3.0=21...(9) HB2 TRP 60 + H ASP 65 OK 19 75 - 25 - 1879=5, 4.3/6790=4...(8) HB2 ASN 71 + H TRP 60 OK 13 90 - 15 - 2255/3.0=4, ~10454=3...(6) HE3 LYS 58 + H TRP 60 OK 11 65 - 17 - 6.1/10752=3, 5640/5.5=2...(7) HB2 ASN 68 + H ASP 65 OK 10 42 - 25 - 2010/3.0=3, ~2010=3...(10) HB3 ASN 68 + H ASP 65 OK 10 42 - 25 - 2010/3.0=3, ~2010=3...(10) HB3 PHE 104 - H TRP 60 poor 10 73 - 13 - 2.5/6783=3, 4.4/6784=2...(5) HB2 PHE 104 - H TRP 60 poor 9 70 - 13 - 2.5/6783=3, 4.4/6784=2...(6) HB3 ASN 68 - H TRP 60 poor 7 65 - 11 - 1871/3.0=2, 3.0/6780=1 HB2 ASN 68 - H TRP 60 poor 7 65 - 11 - 1871/3.0=2, 3.0/6780=1 HD3 ARG 44 - H TRP 60 lone 5 100 - 5 - HD2 ARG 44 - H TRP 60 lone 5 100 - 5 - HE2 LYS 52 - H TRP 60 lone 5 90 - 5 - HE3 LYS 58 - H ASP 65 poor 4 42 - 10 - 6.1/10752=2, 3.0/6844=2 HE2 LYS 52 - H ASP 65 lone 3 61 - 5 - 9437/4.6=2 HD2 ARG 44 - H ASP 65 lone 3 75 - 3 - HD3 ARG 44 - H ASP 65 lone 3 75 - 3 - HB2 ASN 71 - H ASP 65 lone 2 61 - 4 - HE3 LYS 31 - H TRP 60 lone 2 84 - 3 - HE2 LYS 31 - H TRP 60 lone 2 84 - 3 - HB3 ASP 82 - H ASP 65 lone 2 55 - 3 - HB3 ASP 82 - H TRP 60 lone 1 82 - 2 - HB3 PHE 104 - H ASP 65 lone 1 48 - 3 - HE2 LYS 31 - H ASP 65 lone 1 56 - 2 - HE3 LYS 31 - H ASP 65 lone 1 56 - 2 - HB2 PHE 104 - H ASP 65 lone 1 45 - 3 - HB3 HIS 111 - H TRP 60 lone 1 93 - 1 - HB3 HIS 111 - H ASP 65 lone 0 64 - 1 - Peak 6782 from nnoeabs.peaks (3.58, 6.88, 115.11 ppm; 3.86 A): 1 out of 12 assignments used, quality = 0.95: * HB3 TRP 60 + H TRP 60 OK 95 100 - 95 - 4.0=87, 1872/3.0=25...(9) HB3 TRP 60 - H ASP 65 OK 22 75 - 29 - 1889=5, 4.3/6790=5...(9) HA ILE 67 - H TRP 60 OK 22 97 - 23 - 3.0/6870=5, 1872/3.0=5...(7) HA ILE 67 - H ASP 65 OK 13 69 - 19 - 3.0/6870=10, ~6871=2...(4) HA TRP 48 - H TRP 60 OK 11 100 - 11 - 1872/3.0=2, 1882/4.0=2...(5) HA GLU 56 - H TRP 60 poor 8 73 - 11 - 3.6/6788=2, 6793/4.6=2 HA THR 74 - H TRP 60 lone 4 73 - 5 - HA GLU 56 - H ASP 65 lone 3 48 - 6 - 3.0/6849=2, 6880/6870=1 HA TRP 48 - H ASP 65 lone 2 74 - 3 - HA2 GLY 30 - H TRP 60 lone 1 65 - 1 - HA THR 74 - H ASP 65 lone 1 48 - 2 - HA2 GLY 30 - H ASP 65 lone 0 42 - 1 - Peak 6783 from nnoeabs.peaks (7.19, 6.88, 115.11 ppm; 3.31 A): 5 out of 12 assignments used, quality = 0.81: * HD1 TRP 60 + H TRP 60 OK 52 100 - 52 - 5.5=22, 3.9/6782=9...(9) HZ3 TRP 60 + H TRP 60 OK 29 84 - 35 - 2.5/6784=8, 7.8=8...(9) HZ3 TRP 80 + H TRP 60 OK 22 90 - 25 - 5696=4, 1873/3.0=4...(10) QD PHE 104 + H TRP 60 OK 15 90 - 17 - 2.2/6784=3, 1873/3.0=3...(9) HD1 TRP 60 + H ASP 65 OK 15 75 - 20 - 9579=6, 2.6/9582=3...(7) HE21 GLN 27 - H TRP 60 lone 5 92 - 5 - 10811/7.8=1 HZ3 TRP 60 - H ASP 65 lone 5 56 - 8 - 5.9/10270=2, 2.5/6784=2 HD21 ASN 85 - H TRP 60 lone 3 96 - 3 - HZ3 TRP 80 - H ASP 65 lone 3 61 - 5 - QD PHE 104 - H ASP 65 lone 2 61 - 3 - HE21 GLN 27 - H ASP 65 lone 1 63 - 1 - HD21 ASN 85 - H ASP 65 lone 1 67 - 1 - Peak 6784 from nnoeabs.peaks (7.30, 6.88, 115.11 ppm; 3.48 A): 5 out of 26 assignments used, quality = 0.78: * HE3 TRP 60 + H TRP 60 OK 57 100 - 57 - 5.4=26, 4.2/6782=9...(12) QE PHE 104 + H TRP 60 OK 21 99 - 21 - 2.2/6783=3, 1874/3.0=3...(9) HE3 TRP 80 + H TRP 60 OK 19 100 - 19 - 2.5/5696=5, 1874/3.0=4...(7) HE3 TRP 60 + H ASP 65 OK 11 75 - 15 - 5.3/10270=2, 4.2/1889=2...(6) QD PHE 99 + H TRP 60 OK 10 100 - 10 - 10845=3, 1874/3.0=1 H ASN 20 - H TRP 60 lone 10 99 - 10 - 6233/3.0=2, 3.6/6780=1...(4) HZ PHE 10 - H TRP 60 lone 7 92 - 8 - 6795/4.6=2, 11045/10455=1 HE3 TRP 48 - H TRP 60 lone 7 81 - 9 - 1894/4.0=1, 1874/3.0=1...(4) QD PHE 99 - H ASP 65 lone 6 75 - 8 - 10845=2 HZ2 TRP 48 - H TRP 60 lone 6 92 - 6 - 11075/4.0=1 QE PHE 79 - H TRP 60 lone 5 100 - 5 - HE3 TRP 80 - H ASP 65 lone 3 75 - 4 - 2.5/5696=1 H ASN 20 - H ASP 65 lone 3 71 - 4 - 4.1/8113=1 HE22 GLN 86 - H TRP 60 lone 3 81 - 3 - HH2 TRP 42 - H TRP 60 lone 3 87 - 3 - HZ PHE 10 - H ASP 65 lone 3 63 - 4 - QE PHE 104 - H ASP 65 lone 3 71 - 4 - QE PHE 79 - H ASP 65 lone 2 74 - 3 - HZ2 TRP 48 - H ASP 65 lone 2 63 - 3 - HE22 GLN 81 - H ASP 65 lone 1 46 - 3 - ~10466=1 HE22 GLN 81 - H TRP 60 lone 1 71 - 2 - HZ3 TRP 42 - H TRP 60 lone 1 65 - 2 - HE3 TRP 48 - H ASP 65 lone 1 53 - 2 - HE22 GLN 86 - H ASP 65 lone 1 53 - 2 - HH2 TRP 42 - H ASP 65 lone 1 59 - 1 - HZ3 TRP 42 - H ASP 65 lone 0 42 - 1 - Peak 6788 from nnoeabs.peaks (6.97, 6.88, 115.11 ppm; 3.24 A): 5 out of 18 assignments used, quality = 0.79: * H ILE 61 + H TRP 60 OK 59 100 - 59 - 4.6=34, 4.3/6782=7...(11) H ILE 61 + H ASP 65 OK 21 75 - 28 - 6790=10, 4.0/8382=5...(8) QE PHE 41 + H TRP 60 OK 17 100 - 17 - 5573=5, 10443/3.6=2...(4) H LYS 58 + H TRP 60 OK 12 61 - 20 - 3.0/10752=5, 9578/5.5=3...(7) H ALA 57 + H TRP 60 OK 12 100 - 12 - 1878/3.0=1, 10443/3.6=1 QE PHE 41 - H ASP 65 lone 7 74 - 10 - 5573=3, 10406/4.0=2 HE21 GLN 72 - H TRP 60 lone 7 96 - 7 - 10443/3.6=3 H ALA 57 - H ASP 65 lone 5 74 - 7 - HZ3 TRP 48 - H TRP 60 lone 5 71 - 7 - 1878/3.0=1, 1898/4.0=1 H LYS 58 - H ASP 65 poor 5 39 - 12 - 3.0/10752=2, 10466/3.0=1...(4) HE22 GLN 19 - H TRP 60 lone 2 65 - 3 - HE21 GLN 72 - H ASP 65 lone 2 68 - 3 - HD2 HIS 7 - H TRP 60 lone 1 96 - 2 - HD22 ASN 108 - H TRP 60 lone 1 95 - 1 - HZ3 TRP 48 - H ASP 65 lone 1 46 - 1 - HE22 GLN 19 - H ASP 65 lone 0 42 - 1 - HD22 ASN 108 - H ASP 65 lone 0 66 - 1 - HD2 HIS 7 - H ASP 65 lone 0 67 - 1 - Peak 6789 from nnoeabs.peaks (6.97, 6.97, 123.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 61 + H ILE 61 OK 100 100 - 100 Peak 6790 from nnoeabs.peaks (6.88, 6.97, 123.95 ppm; 3.16 A): 5 out of 5 assignments used, quality = 0.83: * H TRP 60 + H ILE 61 OK 57 100 - 57 - 4.6=32, 6782/4.3=7...(11) H ASP 65 + H ILE 61 OK 27 100 - 27 - 9699/4.6=6, 6788=6...(8) HH2 TRP 80 + H ILE 61 OK 22 100 - 22 - 1869/3.6=4, 2.4/6794=4...(9) QD PHE 41 + H ILE 61 OK 20 90 - 22 - 5571=7, 8382/4.0=3...(8) HZ PHE 104 + H ILE 61 OK 12 91 - 13 - 10859/4.3=2, 2.2/6795=2...(5) Peak 6792 from nnoeabs.peaks (2.97, 6.97, 123.95 ppm; 4.59 A): 1 out of 14 assignments used, quality = 1.00: * HB2 TRP 60 + H ILE 61 OK 100 100 - 100 - 4.3=100 HE3 LYS 58 - H ILE 61 OK 30 65 - 46 - 3.9/6800=10, 4.8/6801=8...(16) HB3 PHE 104 - H ILE 61 OK 11 73 - 16 - 2.5/6794=5, 4.4/6795=3...(6) HB2 PHE 104 - H ILE 61 OK 11 70 - 15 - 2.5/6794=5, 4.4/6795=3...(6) HE2 LYS 52 - H ILE 61 poor 10 90 - 11 - 3.0/9435=3, 3.0/6800=2, 9440=1 HB2 ASN 71 - H ILE 61 poor 10 90 - 11 - 2255/3.6=5, 1891/4.3=2 HB3 ASN 68 - H ILE 61 poor 7 65 - 11 - 1871/3.6=2, 3.5/9785=2...(4) HB2 ASN 68 - H ILE 61 poor 7 65 - 11 - 1871/3.6=2, 3.5/9785=2...(4) HD3 ARG 44 - H ILE 61 lone 7 100 - 7 - 3.0/9618=1, 3.0/9618=1 HD2 ARG 44 - H ILE 61 lone 7 100 - 7 - 3.0/9618=1, 3.0/9618=1 HE3 LYS 31 - H ILE 61 lone 4 84 - 5 - HE2 LYS 31 - H ILE 61 lone 4 84 - 5 - HB3 ASP 82 - H ILE 61 lone 2 82 - 2 - HB3 HIS 111 - H ILE 61 lone 1 93 - 1 - Peak 6793 from nnoeabs.peaks (3.58, 6.97, 123.95 ppm; 4.60 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TRP 60 + H ILE 61 OK 100 100 - 100 - 4.3=100 HA ILE 67 - H ILE 61 OK 20 97 - 21 - 1872/3.6=5, 1882/4.3=4...(6) HA GLU 56 - H ILE 61 OK 16 73 - 22 - 3.0/6727=5, 1709=3...(9) HA TRP 48 - H ILE 61 OK 12 100 - 12 - 1882/4.3=3, 1872/3.6=3...(4) HA THR 74 - H ILE 61 lone 4 73 - 6 - 3.0/9628=1 HA2 GLY 30 - H ILE 61 lone 3 65 - 4 - 1.8/6799=1 Peak 6794 from nnoeabs.peaks (7.19, 6.97, 123.95 ppm; 4.16 A): 4 out of 6 assignments used, quality = 0.87: * HD1 TRP 60 + H ILE 61 OK 64 100 - 64 - 9603/5.0=11, 1893/4.3=11...(11) HZ3 TRP 60 + H ILE 61 OK 39 84 - 47 - 2.5/6795=9, 1873/3.6=5...(13) HZ3 TRP 80 + H ILE 61 OK 29 90 - 33 - 2.4/6790=7, 1873/3.6=5...(10) QD PHE 104 + H ILE 61 OK 20 90 - 22 - 2.2/6795=4, 1873/3.6=3...(9) HE21 GLN 27 - H ILE 61 lone 5 92 - 5 - 1873/3.6=1, 1883/4.3=1 HD21 ASN 85 - H ILE 61 lone 3 96 - 3 - Peak 6795 from nnoeabs.peaks (7.30, 6.97, 123.95 ppm; 4.25 A): 5 out of 13 assignments used, quality = 0.91: * HE3 TRP 60 + H ILE 61 OK 66 100 - 66 - 1884/4.3=10, 1894/4.3=9...(16) HZ PHE 10 + H ILE 61 OK 37 92 - 40 - 10798/4.0=9, 9634/2.9=9...(10) HE3 TRP 80 + H ILE 61 OK 31 100 - 31 - 2.5/6794=6, 4.3/6790=5...(12) QE PHE 104 + H ILE 61 OK 28 99 - 28 - 2.2/6794=5, 1874/3.6=4...(11) QD PHE 99 + H ILE 61 OK 18 100 - 18 - 10845/4.6=2, 9634/2.9=2...(8) HE3 TRP 48 - H ILE 61 OK 15 81 - 18 - 9297/2.9=3, 1894/4.3=2...(8) HZ2 TRP 48 - H ILE 61 OK 15 92 - 16 - 11075/4.3=2, 9634/2.9=2...(8) QE PHE 79 - H ILE 61 OK 14 100 - 14 - 2.2/10840=3, 9634/2.9=2 H ASN 20 - H ILE 61 OK 11 99 - 11 - 6233/3.6=2, 1884/4.3=2...(4) HE22 GLN 81 - H ILE 61 lone 5 71 - 7 - 11038/4.0=1, 9634/2.9=1 HH2 TRP 42 - H ILE 61 lone 3 87 - 4 - HZ3 TRP 42 - H ILE 61 lone 3 65 - 4 - HE22 GLN 86 - H ILE 61 lone 3 81 - 4 - Peak 6799 from nnoeabs.peaks (3.90, 6.97, 123.95 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: * HA ILE 61 + H ILE 61 OK 100 100 - 100 - 2.9=100 HA VAL 69 - H ILE 61 lone 6 65 - 10 - 3.2/9798=2, 3.2/8460=2 HD3 PRO 43 - H ILE 61 lone 5 63 - 8 - 11129/4.6=1 HA GLU 94 - H ILE 61 lone 5 85 - 5 - HB2 SER 107 - H ILE 61 lone 5 99 - 5 - HA GLN 81 - H ILE 61 lone 4 63 - 6 - 1916/4.0=1 HA3 GLY 30 - H ILE 61 lone 4 93 - 4 - HB3 SER 4 - H ILE 61 lone 1 71 - 2 - Peak 6800 from nnoeabs.peaks (1.27, 6.97, 123.95 ppm; 2.93 A): 3 out of 10 assignments used, quality = 0.88: * HB ILE 61 + H ILE 61 OK 78 100 - 78 - 3.9=44, 2.1/6801=14...(12) HG2 LYS 58 + H ILE 61 OK 38 99 - 39 - 3.0/6801=6, 9549/5.0=6...(16) HG2 ARG 66 + H ILE 61 OK 14 94 - 15 - 9711/4.0=3, 1901/2.9=3...(6) HG12 ILE 67 - H ILE 61 lone 7 85 - 8 - 4.0/6793=1, 2117/4.3=1 HD2 LYS 52 - H ILE 61 lone 5 79 - 6 - 1.8/9435=1 HG12 ILE 28 - H ILE 61 lone 3 100 - 3 - HB2 LYS 13 - H ILE 61 lone 2 68 - 3 - HB2 LEU 83 - H ILE 61 lone 2 68 - 3 - HB3 LYS 98 - H ILE 61 lone 1 63 - 2 - QB ALA 93 - H ILE 61 lone 1 59 - 1 - Peak 6801 from nnoeabs.peaks (0.34, 6.97, 123.95 ppm; 3.17 A): 3 out of 4 assignments used, quality = 0.95: * QG2 ILE 61 + H ILE 61 OK 87 100 - 87 - 4.0=51, 1916/2.9=19...(14) HB2 LYS 58 + H ILE 61 OK 45 98 - 47 - 1902/2.9=7, 3.0/6800=7...(17) QD2 LEU 55 + H ILE 61 OK 29 100 - 29 - 8351/5.0=7, 1902/2.9=5...(8) QG1 VAL 21 - H ILE 61 lone 4 79 - 4 - Peak 6802 from nnoeabs.peaks (0.04, 6.97, 123.95 ppm; 3.05 A): 2 out of 2 assignments used, quality = 0.94: * HG12 ILE 61 + H ILE 61 OK 75 100 - 75 - 4.6=29, 2.1/6804=21...(12) HG13 ILE 61 + H ILE 61 OK 75 100 - 75 - 4.6=29, 2.1/6804=21...(12) Peak 6803 from nnoeabs.peaks (0.03, 6.97, 123.95 ppm; 3.05 A): 2 out of 2 assignments used, quality = 0.94: * HG13 ILE 61 + H ILE 61 OK 75 100 - 75 - 4.6=29, 2.1/6804=21...(12) HG12 ILE 61 + H ILE 61 OK 75 100 - 75 - 4.6=29, 2.1/6804=21...(12) Peak 6804 from nnoeabs.peaks (0.10, 6.97, 123.95 ppm; 3.06 A): 3 out of 3 assignments used, quality = 0.84: * QD1 ILE 61 + H ILE 61 OK 77 100 - 77 - 5.0=23, 2.1/6802=16...(16) QD1 LEU 15 + H ILE 61 OK 20 95 - 21 - 1905/2.9=4, 1913/3.9=3...(9) QB ALA 22 + H ILE 61 OK 13 84 - 16 - 11151=5, 1905/2.9=2...(5) Peak 6805 from nnoeabs.peaks (9.34, 6.97, 123.95 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.96: * H ALA 62 + H ILE 61 OK 96 100 - 96 - 4.6=70, 1906/2.9=37...(16) H PHE 41 - H ILE 61 OK 15 73 - 20 - 4.5/5571=4, 1922/4.0=4...(7) H TRP 42 - H ILE 61 poor 7 59 - 12 - 4.6/5571=4, 1946/5.0=2...(5) Peak 6806 from nnoeabs.peaks (9.34, 9.34, 132.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + H ALA 62 OK 100 100 - 100 Peak 6807 from nnoeabs.peaks (6.97, 9.34, 132.16 ppm; 4.26 A): 1 out of 9 assignments used, quality = 0.97: * H ILE 61 + H ALA 62 OK 97 100 - 97 - 4.6=78, 2.9/1906=38...(17) H ALA 57 - H ALA 62 OK 35 100 - 36 - 9539/4.4=6, 9540/4.3=6...(9) QE PHE 41 - H ALA 62 OK 32 100 - 32 - 10405=6, 2.2/9642=6...(10) H LYS 58 - H ALA 62 OK 27 61 - 44 - 3.7/6810=9, 6747/4.3=6...(13) HE21 GLN 72 - H ALA 62 OK 12 96 - 12 - 3.5/9653=3, ~7015=2...(5) HZ3 TRP 48 - H ALA 62 lone 7 71 - 10 - 2.5/9644=2, 4.3/9643=2...(5) HD22 ASN 108 - H ALA 62 lone 2 95 - 2 - HD2 HIS 7 - H ALA 62 lone 2 96 - 2 - HE22 GLN 19 - H ALA 62 lone 1 65 - 2 - Peak 6808 from nnoeabs.peaks (3.90, 9.34, 132.16 ppm; 2.69 A): 1 out of 8 assignments used, quality = 0.75: * HA ILE 61 + H ALA 62 OK 75 100 - 75 - 3.6=43, 3.2/1922=13...(14) HA GLN 81 - H ALA 62 lone 3 63 - 5 - 8389/2.9=1 HA GLU 94 - H ALA 62 lone 3 85 - 3 - HD3 PRO 43 - H ALA 62 lone 3 63 - 4 - HB2 SER 107 - H ALA 62 lone 2 99 - 2 - HA VAL 69 - H ALA 62 lone 2 65 - 3 - HA3 GLY 30 - H ALA 62 lone 1 93 - 2 - HB3 SER 4 - H ALA 62 lone 1 71 - 1 - Peak 6809 from nnoeabs.peaks (1.27, 9.34, 132.16 ppm; 4.16 A): 2 out of 10 assignments used, quality = 0.99: * HB ILE 61 + H ALA 62 OK 99 100 - 99 - 4.4=87, 3.0/1906=37...(18) HG2 LYS 58 + H ALA 62 OK 52 99 - 53 - 3.0/6810=10, 1784/4.3=9...(15) HG2 ARG 66 - H ALA 62 OK 24 94 - 25 - 9711/4.3=7, 1901/3.6=5...(6) HG12 ILE 67 - H ALA 62 poor 10 85 - 11 - 1901/3.6=2, 1917/4.3=2...(4) HB2 LEU 83 - H ALA 62 lone 6 68 - 8 - 1.8/6815=1, ~8392=1 HD2 LYS 52 - H ALA 62 lone 5 79 - 7 - 1917/4.3=1, 1901/3.6=1 HB3 LYS 98 - H ALA 62 lone 5 63 - 8 - 5.2/9654=1, 4.2/9644=1 HB2 LYS 13 - H ALA 62 lone 5 68 - 7 - 4.9/9654=1 HG12 ILE 28 - H ALA 62 lone 5 100 - 5 - QB ALA 93 - H ALA 62 lone 1 59 - 2 - Peak 6810 from nnoeabs.peaks (0.34, 9.34, 132.16 ppm; 3.08 A): 3 out of 4 assignments used, quality = 0.90: * QG2 ILE 61 + H ALA 62 OK 80 100 - 81 - 4.3=37, 3.2/1906=21...(17) HB2 LYS 58 + H ALA 62 OK 34 98 - 35 - 1.8/6815=6, 1902/3.6=6...(9) QD2 LEU 55 + H ALA 62 OK 22 100 - 22 - 1902/3.6=4, 8351/6813=3...(7) QG1 VAL 21 - H ALA 62 lone 3 79 - 3 - Peak 6811 from nnoeabs.peaks (0.04, 9.34, 132.16 ppm; 3.78 A): 2 out of 2 assignments used, quality = 0.94: * HG12 ILE 61 + H ALA 62 OK 75 100 - 75 - 3.8/1906=26, 3.2/1922=25...(12) HG13 ILE 61 + H ALA 62 OK 75 100 - 75 - 3.8/1906=26, 3.2/1922=25...(12) Peak 6812 from nnoeabs.peaks (0.03, 9.34, 132.16 ppm; 3.78 A): 2 out of 2 assignments used, quality = 0.94: * HG13 ILE 61 + H ALA 62 OK 75 100 - 75 - 3.8/1906=26, 3.2/1922=25...(12) HG12 ILE 61 + H ALA 62 OK 75 100 - 75 - 3.8/1906=26, 3.2/1922=25...(12) Peak 6813 from nnoeabs.peaks (0.10, 9.34, 132.16 ppm; 3.90 A): 3 out of 3 assignments used, quality = 0.92: * QD1 ILE 61 + H ALA 62 OK 86 100 - 86 - 3.3/1922=26, 4.2/1906=25...(17) QD1 LEU 15 + H ALA 62 OK 22 95 - 24 - 1905/3.6=5, 1921/4.3=5...(4) QB ALA 22 + H ALA 62 OK 21 84 - 24 - 8888=5, 11151/4.6=3...(8) Peak 6814 from nnoeabs.peaks (4.19, 9.34, 132.16 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 62 + H ALA 62 OK 100 100 - 100 - 3.0=100 HA ALA 57 - H ALA 62 OK 21 93 - 23 - 1947=5, 3.0/6807=3...(7) HA HIS 59 - H ALA 62 OK 16 88 - 18 - 3.6/9699=6, 10443/4.6=5...(6) HA GLN 72 - H ALA 62 OK 11 99 - 10 - 1952/2.9=2, 4.1/9653=2 HB THR 5 - H ALA 62 lone 2 100 - 2 - Peak 6815 from nnoeabs.peaks (1.58, 9.34, 132.16 ppm; 2.60 A): 3 out of 13 assignments used, quality = 0.85: * QB ALA 62 + H ALA 62 OK 79 100 - 79 - 2.9=70, 8389/3.6=9...(8) HB3 LYS 58 + H ALA 62 OK 20 88 - 23 - 1.8/6810=6, 3.0/6809=3...(10) HB2 ARG 66 + H ALA 62 OK 11 98 - 11 - 8368/3.6=2, 8371/4.3=2...(4) HB2 LEU 55 - H ALA 62 poor 8 81 - 10 - 3.1/6810=2, 1668/4.3=2 HG LEU 36 - H ALA 62 lone 7 99 - 7 - 8371/4.3=1, 8368/3.6=1 HG13 ILE 67 - H ALA 62 lone 5 90 - 5 - HB3 LEU 83 - H ALA 62 lone 4 93 - 4 - HB3 LYS 13 - H ALA 62 lone 3 87 - 3 - HG2 ARG 44 - H ALA 62 lone 2 100 - 2 - HG3 ARG 44 - H ALA 62 lone 2 100 - 2 - HG13 ILE 77 - H ALA 62 lone 2 100 - 2 - HB2 LEU 70 - H ALA 62 lone 2 77 - 2 - HB3 LEU 109 - H ALA 62 lone 1 91 - 1 - Peak 6816 from nnoeabs.peaks (8.80, 9.34, 132.16 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.98: * H GLU 63 + H ALA 62 OK 98 100 - 98 - 4.6=94, 3.7/1951=38...(8) H ILE 23 - H ALA 62 OK 17 100 - 16 - 3.7/6813=5, 1954/2.9=3...(4) H ILE 90 - H ALA 62 lone 9 99 - 9 - 1954/2.9=4, 1950/3.0=3 H ASN 85 - H ALA 62 lone 2 77 - 3 - Peak 6817 from nnoeabs.peaks (8.80, 8.80, 123.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 63 + H GLU 63 OK 100 100 - 100 Peak 6818 from nnoeabs.peaks (9.34, 8.80, 123.94 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 62 + H GLU 63 OK 100 100 - 100 - 4.6=100 H PHE 41 - H GLU 63 poor 10 73 - 13 - 4.7/8562=3, 1951/3.7=2...(4) H TRP 42 - H GLU 63 lone 3 59 - 5 - Peak 6819 from nnoeabs.peaks (4.19, 8.80, 123.94 ppm; 2.86 A): 2 out of 5 assignments used, quality = 0.76: * HA ALA 62 + H GLU 63 OK 73 100 - 73 - 3.6=52, 2.1/1954=22...(8) HA ALA 57 + H GLU 63 OK 12 93 - 13 - 1950=3, 9670/3.0=2...(6) HA HIS 59 - H GLU 63 lone 7 88 - 8 - 3.6/6840=3, 6814/4.6=1...(5) HA GLN 72 - H GLU 63 lone 6 99 - 5 - HB THR 5 - H GLU 63 lone 2 100 - 2 - Peak 6820 from nnoeabs.peaks (1.58, 8.80, 123.94 ppm; 3.04 A): 4 out of 13 assignments used, quality = 0.89: * QB ALA 62 + H GLU 63 OK 80 100 - 80 - 3.7=54, 2.1/6819=24...(11) HB3 LEU 83 + H GLU 63 OK 19 93 - 20 - 3.1/11200=4, 3.0/6821=3...(8) HG13 ILE 67 + H GLU 63 OK 18 90 - 20 - ~9750=3, 1963/3.0=3...(9) HB2 ARG 66 + H GLU 63 OK 17 98 - 17 - ~1964=3, 1963/3.0=3...(5) HG LEU 36 - H GLU 63 lone 9 99 - 9 - 1963/3.0=1, ~9163=1 HB3 LYS 58 - H GLU 63 lone 8 88 - 9 - 6815/4.6=2, 1949/3.6=2 HB2 LEU 55 - H GLU 63 lone 8 81 - 9 - 1963/3.0=1, 3.0/627=1 HB3 LYS 13 - H GLU 63 lone 5 87 - 6 - 4.0/6826=2, 263/4.6=1 HB2 LEU 70 - H GLU 63 lone 5 77 - 6 - 1.8/6823=1 HG2 ARG 44 - H GLU 63 lone 3 100 - 3 - HG3 ARG 44 - H GLU 63 lone 3 100 - 3 - HG13 ILE 77 - H GLU 63 lone 2 100 - 2 - HB3 LEU 109 - H GLU 63 lone 1 91 - 2 - Peak 6821 from nnoeabs.peaks (3.67, 8.80, 123.94 ppm; 3.52 A): 1 out of 12 assignments used, quality = 1.00: * HA GLU 63 + H GLU 63 OK 100 100 - 100 - 3.0=100 HD2 PRO 35 - H GLU 63 OK 29 90 - 33 - 2.3/6822=5, 1966/4.0=4...(18) HA LEU 83 - H GLU 63 OK 24 98 - 25 - 3.8/11200=5, 3.0/6820=3...(11) HB3 SER 34 - H GLU 63 poor 9 91 - 10 - 8235/4.0=2, 1966/4.0=1...(5) HA GLN 96 - H GLU 63 lone 8 90 - 9 - 6830/4.6=1, ~1964=1 HB3 PHE 79 - H GLU 63 lone 7 100 - 7 - HA LEU 55 - H GLU 63 lone 6 70 - 9 - 3.0/6820=1, 4.3/627=1 HA2 GLY 97 - H GLU 63 lone 3 99 - 3 - HA GLN 50 - H GLU 63 lone 3 85 - 3 - HB3 SER 9 - H GLU 63 lone 2 85 - 3 - HB2 SER 9 - H GLU 63 lone 2 82 - 3 - HB3 SER 38 - H GLU 63 lone 1 82 - 2 - Peak 6822 from nnoeabs.peaks (2.10, 8.80, 123.94 ppm; 3.26 A): 5 out of 6 assignments used, quality = 0.89: * HB2 GLU 63 + H GLU 63 OK 77 100 - 77 - 4.0=52, 1.8/6823=13...(11) HG2 PRO 35 + H GLU 63 OK 20 70 - 29 - 2.3/6821=4, 1957/3.0=4...(17) HG12 ILE 90 + H GLU 63 OK 18 61 - 29 - 1.8/6823=6, 1965=4...(11) HG2 GLN 27 + H GLU 63 OK 14 85 - 17 - 1957/3.0=3, 1.8/9664=2...(8) HG3 GLU 110 + H GLU 63 OK 14 100 - 14 - 1957/3.0=3, 1.8/9664=2...(7) HB2 GLN 49 - H GLU 63 lone 2 63 - 4 - 9655/3.7=1 Peak 6823 from nnoeabs.peaks (1.94, 8.80, 123.94 ppm; 3.30 A): 5 out of 17 assignments used, quality = 0.90: * HB3 GLU 63 + H GLU 63 OK 79 100 - 79 - 4.0=54, 1.8/6822=19...(11) HG13 ILE 90 + H GLU 63 OK 33 99 - 34 - 1972=6, 1.8/6822=4...(13) HG3 PRO 35 + H GLU 63 OK 17 59 - 29 - 1.8/6822=5, 2.3/6821=4...(12) HB3 GLN 89 + H GLU 63 OK 11 99 - 11 - 3516=3, 1.8/3507=2...(4) HB2 GLN 27 + H GLU 63 OK 10 73 - 14 - 3.0/6822=3, 3.0/9664=2 HB3 GLN 27 - H GLU 63 poor 9 68 - 13 - 3.0/6822=3, 3.0/9664=2 HB3 GLU 101 - H GLU 63 lone 8 100 - 8 - 4.0/6826=2, 1972=1, 6832/4.6=1 HB3 LEU 70 - H GLU 63 lone 8 100 - 7 - 1958/3.0=1, 1.8/6820=1 HB2 GLU 54 - H GLU 63 lone 7 97 - 7 - 1972=1 HG2 PRO 100 - H GLU 63 lone 5 93 - 5 - 6832/4.6=2 HG3 PRO 100 - H GLU 63 lone 5 93 - 5 - 6832/4.6=2 HB2 GLU 56 - H GLU 63 lone 4 79 - 5 - ~9527=1 HG3 PRO 43 - H GLU 63 lone 3 95 - 3 - HB2 GLU 94 - H GLU 63 lone 3 63 - 4 - HB VAL 69 - H GLU 63 lone 2 79 - 3 - HB2 LYS 31 - H GLU 63 lone 2 65 - 3 - HB3 GLN 19 - H GLU 63 lone 1 63 - 1 - Peak 6826 from nnoeabs.peaks (8.85, 8.80, 123.94 ppm; 3.16 A): 1 out of 5 assignments used, quality = 0.69: * H ALA 64 + H GLU 63 OK 69 100 - 69 - 6829=37, 10459/3.7=16...(10) H LYS 13 - H GLU 63 lone 9 100 - 9 - 1961/3.0=3, 10459/3.7=2 H GLU 101 - H GLU 63 lone 9 100 - 9 - 1961/3.0=2, 1971/4.0=2...(4) H SER 105 - H GLU 63 lone 4 96 - 4 - 1961/3.0=1 H TRP 80 - H GLU 63 lone 2 70 - 3 - Peak 6828 from nnoeabs.peaks (8.85, 8.85, 117.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 64 + H ALA 64 OK 100 100 - 100 Peak 6829 from nnoeabs.peaks (8.80, 8.85, 117.44 ppm; 2.83 A): 1 out of 4 assignments used, quality = 0.57: * H GLU 63 + H ALA 64 OK 57 100 - 57 - 6826=27, 3.7/10459=12...(10) H ILE 90 - H ALA 64 lone 9 99 - 9 - 1955/3.6=2, 1965/4.4=1 H ILE 23 - H ALA 64 lone 9 100 - 9 - 1955/3.6=2, 4.9/9689=1 H ASN 85 - H ALA 64 lone 1 77 - 2 - Peak 6830 from nnoeabs.peaks (3.67, 8.85, 117.44 ppm; 3.74 A): 1 out of 12 assignments used, quality = 1.00: * HA GLU 63 + H ALA 64 OK 100 100 - 100 - 3.6=100 HD2 PRO 35 - H ALA 64 OK 20 90 - 23 - 1966/4.4=4, 2.3/6831=4...(6) HA GLN 96 - H ALA 64 OK 17 90 - 18 - 3.0/9689=4, ~2640=2...(8) HA LEU 83 - H ALA 64 OK 15 98 - 16 - 6821/4.6=2, 3.7/6836=2...(5) HA LEU 55 - H ALA 64 OK 11 70 - 15 - 3.6/9698=3, 3.0/8410=2...(5) HB3 SER 34 - H ALA 64 lone 8 91 - 9 - 8235/4.4=2, 1966/4.4=1 HB3 PHE 79 - H ALA 64 lone 8 100 - 8 - 2518=1 HB3 SER 9 - H ALA 64 lone 4 85 - 4 - HA GLN 50 - H ALA 64 lone 4 85 - 4 - HB2 SER 9 - H ALA 64 lone 4 82 - 4 - HA2 GLY 97 - H ALA 64 lone 3 99 - 3 - HB3 SER 38 - H ALA 64 lone 2 82 - 2 - Peak 6831 from nnoeabs.peaks (2.10, 8.85, 117.44 ppm; 3.27 A): 5 out of 6 assignments used, quality = 0.86: * HB2 GLU 63 + H ALA 64 OK 75 100 - 75 - 4.4=42, 4.0/6829=15...(17) HG3 GLU 110 + H ALA 64 OK 15 100 - 15 - 3.0/8411=3, 1.8/6834=3...(4) HG2 GLN 27 + H ALA 64 OK 12 85 - 15 - 1.8/6833=2, 1957/3.6=2...(5) HG2 PRO 35 + H ALA 64 OK 12 70 - 18 - 1957/3.6=3, 2.3/6830=3...(6) HG12 ILE 90 + H ALA 64 OK 11 61 - 17 - 1971=3, 1.8/6832=3...(5) HB2 GLN 49 - H ALA 64 lone 4 63 - 6 - 4.5/6838=2 Peak 6832 from nnoeabs.peaks (1.94, 8.85, 117.44 ppm; 3.03 A): 5 out of 17 assignments used, quality = 0.86: * HB3 GLU 63 + H ALA 64 OK 69 100 - 70 - 4.4=33, 1.8/6831=18...(15) HG2 PRO 100 + H ALA 64 OK 20 93 - 22 - 2827=3, 2.3/2795=3...(9) HG3 PRO 100 + H ALA 64 OK 20 93 - 22 - 2827=3, 2.3/2795=3...(9) HG13 ILE 90 + H ALA 64 OK 17 99 - 18 - 1978=3, 1958/3.6=3...(7) HB3 GLU 101 + H ALA 64 OK 14 100 - 14 - 1978=3, 3.0/2836=2...(4) HB2 GLN 27 - H ALA 64 poor 10 73 - 13 - 3.0/6831=2, 3.0/6833=1...(4) HB3 GLN 27 - H ALA 64 poor 9 68 - 13 - 3.0/6831=2, 3.0/6833=1...(4) HB2 GLU 56 - H ALA 64 poor 8 79 - 11 - 1.8/8411=2, 4.0/9698=2...(4) HG3 PRO 35 - H ALA 64 poor 8 59 - 14 - 1.8/6831=3, 2.3/6830=2...(4) HB3 LEU 70 - H ALA 64 lone 6 100 - 6 - HB VAL 69 - H ALA 64 lone 6 79 - 7 - ~11217=1, ~8402=1 HB2 GLU 54 - H ALA 64 lone 6 97 - 6 - 1978=1 HB3 GLN 89 - H ALA 64 lone 6 99 - 6 - 4.7/6829=2, 3516/4.6=1 HB2 LYS 31 - H ALA 64 lone 3 65 - 4 - HB2 GLU 94 - H ALA 64 lone 3 63 - 4 - HG3 PRO 43 - H ALA 64 lone 2 95 - 2 - HB3 GLN 19 - H ALA 64 lone 1 63 - 1 - Peak 6833 from nnoeabs.peaks (2.17, 8.85, 117.44 ppm; 3.19 A): 6 out of 12 assignments used, quality = 0.94: HG3 GLU 63 + H ALA 64 OK 67 100 - 67 - 1992=15, 3.0/6831=14...(19) * HG2 GLU 63 + H ALA 64 OK 67 100 - 67 - 1992=15, 3.0/6831=14...(19) HB2 PRO 35 + H ALA 64 OK 18 99 - 18 - 1959/3.6=3, 2.3/6831=3...(8) HG2 GLU 110 + H ALA 64 OK 15 99 - 15 - 1.8/6831=4, 3.0/8411=2...(5) HG3 GLN 27 + H ALA 64 OK 14 99 - 14 - 1.8/6831=3, 1959/3.6=2...(6) HG3 GLN 96 + H ALA 64 OK 11 82 - 13 - 3.0/9689=2, ~2640=1...(6) HB VAL 102 - H ALA 64 lone 8 96 - 9 - 4.0/7270=2, 2.1/10301=1 HG12 ILE 90 - H ALA 64 poor 7 61 - 12 - 1.8/6832=3, 4.7/6829=2 HB3 GLU 94 - H ALA 64 lone 4 88 - 4 - HB3 GLU 54 - H ALA 64 lone 4 77 - 5 - 1.8/6832=1 HG2 GLU 94 - H ALA 64 lone 3 82 - 4 - HB2 ASN 20 - H ALA 64 lone 1 63 - 2 - Peak 6834 from nnoeabs.peaks (2.17, 8.85, 117.44 ppm; 3.19 A): 6 out of 12 assignments used, quality = 0.94: * HG3 GLU 63 + H ALA 64 OK 67 100 - 67 - 1992=15, 3.0/6831=14...(19) HG2 GLU 63 + H ALA 64 OK 67 100 - 67 - 1992=15, 3.0/6831=14...(19) HB2 PRO 35 + H ALA 64 OK 18 99 - 18 - 1959/3.6=3, 2.3/6831=3...(8) HG2 GLU 110 + H ALA 64 OK 15 100 - 15 - 1.8/6831=4, 3.0/8411=2...(5) HG3 GLN 27 + H ALA 64 OK 14 98 - 14 - 1.8/6831=3, 1959/3.6=2...(6) HG3 GLN 96 + H ALA 64 OK 10 81 - 13 - 3.0/9689=2, ~2640=1...(6) HB VAL 102 - H ALA 64 lone 8 95 - 9 - 4.0/7270=2, 2.1/10301=1 HG12 ILE 90 - H ALA 64 poor 7 63 - 12 - 1.8/6832=3, 4.7/6829=2 HB3 GLU 94 - H ALA 64 lone 4 90 - 4 - HB3 GLU 54 - H ALA 64 lone 4 79 - 5 - 1.8/6832=1 HG2 GLU 94 - H ALA 64 lone 3 84 - 4 - HB2 ASN 20 - H ALA 64 lone 1 61 - 2 - Peak 6835 from nnoeabs.peaks (3.99, 8.85, 117.44 ppm; 2.80 A): 1 out of 3 assignments used, quality = 0.93: * HA ALA 64 + H ALA 64 OK 93 100 - 93 - 3.0=86, 2.1/1999=26...(11) HA ALA 93 - H ALA 64 poor 10 92 - 11 - 1993=2, 2000/2.9=2 HA2 GLY 106 - H ALA 64 lone 4 96 - 4 - Peak 6836 from nnoeabs.peaks (1.38, 8.85, 117.44 ppm; 2.40 A): 1 out of 10 assignments used, quality = 0.73: * QB ALA 64 + H ALA 64 OK 73 100 - 73 - 2.9=55, 2.1/6835=19...(11) HD3 LYS 58 - H ALA 64 lone 8 97 - 9 - 8392/10459=1 HG LEU 83 - H ALA 64 lone 6 87 - 7 - HG LEU 17 - H ALA 64 lone 5 99 - 5 - 2.1/10301=1 HB2 LYS 88 - H ALA 64 lone 5 96 - 5 - HB3 LYS 52 - H ALA 64 lone 5 92 - 5 - HG3 LYS 31 - H ALA 64 lone 3 100 - 3 - HG3 LYS 84 - H ALA 64 lone 3 100 - 3 - HD3 LYS 84 - H ALA 64 lone 3 100 - 3 - QB ALA 3 - H ALA 64 lone 0 99 - 0 - Peak 6837 from nnoeabs.peaks (6.88, 8.85, 117.44 ppm; 2.98 A): 2 out of 5 assignments used, quality = 0.73: * H ASP 65 + H ALA 64 OK 64 100 - 64 - 6842=28, 3.6/6835=17...(9) H TRP 60 + H ALA 64 OK 26 100 - 26 - 6842=9, 2002/2.9=5...(8) QD PHE 41 - H ALA 64 lone 5 92 - 5 - 2002/2.9=1, 8386/10459=1 HH2 TRP 80 - H ALA 64 lone 4 100 - 4 - HZ PHE 104 - H ALA 64 lone 2 88 - 2 - Peak 6838 from nnoeabs.peaks (7.83, 8.85, 117.44 ppm; 4.15 A): 4 out of 4 assignments used, quality = 0.88: * H ARG 66 + H ALA 64 OK 79 100 - 79 - 6852=31, 4.6/6837=17...(13) HE22 GLN 49 + H ALA 64 OK 23 100 - 23 - 9694/2.9=6, 1962/3.6=5...(6) H THR 37 + H ALA 64 OK 20 98 - 20 - 1962/3.6=5, 9694/2.9=4...(5) H ALA 47 + H ALA 64 OK 10 84 - 12 - 9694/2.9=3, 1962/3.6=2...(5) Peak 6839 from nnoeabs.peaks (6.88, 6.88, 115.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 65 + H ASP 65 OK 100 100 - 100 H TRP 60 + H TRP 60 OK 75 75 - 100 Peak 6840 from nnoeabs.peaks (8.80, 6.88, 115.50 ppm; 4.22 A): 3 out of 8 assignments used, quality = 0.75: * H GLU 63 + H ASP 65 OK 61 100 - 61 - 6829/4.6=21, 3.7/8386=18...(7) H GLU 63 + H TRP 60 OK 27 75 - 36 - 3.7/8386=9, 4.6/9699=8...(8) H ILE 23 + H ASP 65 OK 14 100 - 14 - 6829/4.6=3, 8924/3.0=3...(5) H ILE 90 - H ASP 65 lone 9 99 - 9 - 6829/4.6=3, 10823/3.6=2 H ILE 23 - H TRP 60 lone 6 73 - 8 - 3.6/8891=2, 3.7/8135=1 H ILE 90 - H TRP 60 lone 4 73 - 5 - 7602/3.0=1 H ASN 85 - H TRP 60 lone 2 50 - 4 - H ASN 85 - H ASP 65 lone 2 77 - 2 - Peak 6841 from nnoeabs.peaks (3.67, 6.88, 115.50 ppm; 4.82 A): 4 out of 24 assignments used, quality = 0.90: * HA GLU 63 + H ASP 65 OK 80 100 - 80 - 3.6/6837=27, 9668=23...(10) HA GLU 63 + H TRP 60 OK 32 75 - 43 - 3.6/6837=11, 9668=10...(10) HA LEU 55 + H ASP 65 OK 16 70 - 23 - 6851/4.6=5, 3.6/6849=5...(7) HA LEU 83 + H ASP 65 OK 13 98 - 13 - 6830/4.6=2, 6851/4.6=2...(6) HA GLN 96 - H ASP 65 lone 9 90 - 10 - 6830/4.6=3, 6851/4.6=3 HD2 PRO 35 - H ASP 65 lone 8 90 - 9 - 6830/4.6=3, 6851/4.6=2 HB3 PHE 79 - H ASP 65 lone 8 100 - 8 - 2518/4.6=1, 6851/4.6=1 HA LEU 55 - H TRP 60 poor 7 45 - 17 - 10696/5.5=3, 3.9/8413=2...(6) HA GLN 50 - H ASP 65 lone 6 85 - 7 - 6851/4.6=2 HA GLN 96 - H TRP 60 lone 5 61 - 8 - 10696/5.5=2 HB3 SER 9 - H ASP 65 lone 4 85 - 5 - 6851/4.6=1 HA LEU 83 - H TRP 60 lone 4 70 - 6 - HB3 PHE 79 - H TRP 60 lone 4 73 - 5 - 9992/4.6=1 HB2 SER 9 - H ASP 65 lone 4 82 - 5 - 6851/4.6=1 HB3 SER 34 - H ASP 65 lone 4 91 - 4 - 6830/4.6=1 HB3 SER 38 - H ASP 65 lone 3 82 - 4 - 6851/4.6=1 HA2 GLY 97 - H ASP 65 lone 3 99 - 3 - HD2 PRO 35 - H TRP 60 lone 2 61 - 4 - HB3 SER 9 - H TRP 60 lone 2 57 - 4 - HB2 SER 9 - H TRP 60 lone 2 55 - 4 - HA GLN 50 - H TRP 60 lone 2 57 - 3 - HA2 GLY 97 - H TRP 60 lone 1 73 - 2 - HB3 SER 38 - H TRP 60 lone 1 55 - 3 - HB3 SER 34 - H TRP 60 lone 1 62 - 2 - Peak 6842 from nnoeabs.peaks (8.85, 6.88, 115.50 ppm; 3.02 A): 2 out of 10 assignments used, quality = 0.72: * H ALA 64 + H ASP 65 OK 65 100 - 65 - 6837=32, 6835/3.6=18...(8) H ALA 64 + H TRP 60 OK 21 75 - 28 - 6837=13, 2.9/2002=5...(7) H LYS 13 - H ASP 65 lone 9 100 - 9 - 6852/4.6=2, 1999/3.6=2 H GLU 101 - H ASP 65 lone 4 100 - 4 - 1999/3.6=1 H SER 105 - H ASP 65 lone 4 96 - 4 - H SER 105 - H TRP 60 lone 2 67 - 3 - 4.5/5722=1 H TRP 80 - H ASP 65 lone 2 70 - 3 - H LYS 13 - H TRP 60 lone 2 74 - 2 - H GLU 101 - H TRP 60 lone 2 74 - 2 - H TRP 80 - H TRP 60 lone 1 45 - 3 - Peak 6843 from nnoeabs.peaks (3.99, 6.88, 115.50 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 64 + H ASP 65 OK 100 100 - 100 - 3.6=100 HA ALA 64 - H TRP 60 OK 20 75 - 27 - 3.0/6837=9, 2.1/2002=8...(6) HA ALA 93 - H ASP 65 poor 9 92 - 10 - 6853/4.6=3, 2000/3.6=2...(4) HA2 GLY 106 - H ASP 65 lone 4 96 - 4 - 6853/4.6=1 HA ALA 93 - H TRP 60 lone 2 63 - 3 - HA2 GLY 106 - H TRP 60 lone 1 68 - 1 - Peak 6844 from nnoeabs.peaks (1.38, 6.88, 115.50 ppm; 2.82 A): 3 out of 20 assignments used, quality = 0.73: * QB ALA 64 + H ASP 65 OK 64 100 - 64 - 3.6=47, 2.9/6837=13...(7) QB ALA 64 + H TRP 60 OK 17 75 - 23 - 2002=8, 2.9/6837=5...(7) HD3 LYS 58 + H ASP 65 OK 12 97 - 12 - 3.6/8413=1, 9725/4.6=1...(5) HD3 LYS 58 - H TRP 60 poor 10 69 - 14 - 10758/7.3=3, 5.0/10752=2...(5) HG LEU 17 - H ASP 65 lone 5 99 - 5 - 2.1/11147=1 HB3 LYS 52 - H ASP 65 lone 5 92 - 5 - 9725/4.6=2 HG LEU 83 - H ASP 65 lone 4 87 - 4 - HB2 LYS 88 - H ASP 65 lone 4 96 - 4 - HG3 LYS 84 - H ASP 65 lone 3 100 - 3 - HD3 LYS 84 - H ASP 65 lone 3 100 - 3 - HG3 LYS 31 - H ASP 65 lone 2 100 - 2 - HG LEU 17 - H TRP 60 lone 2 73 - 3 - HB2 LYS 88 - H TRP 60 lone 2 67 - 3 - HG LEU 83 - H TRP 60 lone 2 59 - 3 - HG3 LYS 31 - H TRP 60 lone 1 74 - 2 - HB3 LYS 52 - H TRP 60 lone 1 63 - 2 - HG3 LYS 84 - H TRP 60 lone 1 75 - 2 - HD3 LYS 84 - H TRP 60 lone 1 74 - 2 - QB ALA 3 - H ASP 65 lone 1 99 - 1 - QB ALA 3 - H TRP 60 lone 0 72 - 0 - Peak 6845 from nnoeabs.peaks (4.55, 6.88, 115.50 ppm; 3.07 A): 1 out of 14 assignments used, quality = 1.00: * HA ASP 65 + H ASP 65 OK 100 100 - 100 - 3.0=100 HA TRP 60 - H TRP 60 OK 40 40 - 100 - 3.0=100 HA ASP 65 - H TRP 60 OK 14 75 - 19 - 3.6/6854=5, 2003=4...(5) HA TRP 60 - H ASP 65 OK 13 63 - 21 - 3.6/6790=4, 1869=3...(7) HA ASN 68 - H ASP 65 OK 11 61 - 19 - 10465/3.6=2, ~2008=2...(9) HA ASP 18 - H ASP 65 lone 6 100 - 6 - 2003=1 HA ILE 11 - H ASP 65 lone 3 88 - 4 - HA TYR 39 - H ASP 65 lone 3 88 - 4 - HA ASN 68 - H TRP 60 lone 3 39 - 8 - 2148/4.0=1, 1890/4.0=1 HA ALA 45 - H ASP 65 lone 2 68 - 4 - 3.6/6870=1 HA TYR 39 - H TRP 60 lone 2 60 - 3 - HA ASP 18 - H TRP 60 lone 1 73 - 1 - HA ALA 45 - H TRP 60 lone 1 43 - 2 - HA ILE 11 - H TRP 60 lone 1 60 - 1 - Peak 6846 from nnoeabs.peaks (2.46, 6.88, 115.50 ppm; 3.20 A): 5 out of 16 assignments used, quality = 0.80: * HB2 ASP 65 + H ASP 65 OK 65 100 - 65 - 4.0=51, 1.8/6847=18...(6) HB2 ASP 65 + H TRP 60 OK 14 75 - 19 - 2011=4, 4.6/6854=3...(7) HE3 LYS 98 + H ASP 65 OK 13 99 - 13 - 2011=2, 2005/3.0=2...(6) HE2 LYS 98 + H ASP 65 OK 13 98 - 13 - 2011=2, 2005/3.0=2...(7) HG3 GLN 49 + H ASP 65 OK 11 100 - 11 - 1387/4.6=3, 3.5/6848=3 HB3 ASN 20 - H ASP 65 lone 5 99 - 5 - 8113=1 HE3 LYS 13 - H ASP 65 lone 4 81 - 5 - HG3 GLN 49 - H TRP 60 lone 3 74 - 4 - HE3 LYS 98 - H TRP 60 lone 2 72 - 3 - HB3 ASN 20 - H TRP 60 lone 2 73 - 3 - HE2 LYS 98 - H TRP 60 lone 2 70 - 3 - HG2 GLN 19 - H TRP 60 lone 2 50 - 4 - HB2 ASP 53 - H ASP 65 lone 1 87 - 2 - HG2 GLN 19 - H ASP 65 lone 1 77 - 2 - HE3 LYS 13 - H TRP 60 lone 1 53 - 2 - HB2 ASP 53 - H TRP 60 lone 0 59 - 1 - Peak 6847 from nnoeabs.peaks (2.65, 6.88, 115.50 ppm; 3.04 A): 4 out of 14 assignments used, quality = 0.76: * HB3 ASP 65 + H ASP 65 OK 62 100 - 62 - 4.0=44, 1.8/6846=15...(8) HB2 PHE 40 + H ASP 65 OK 17 99 - 17 - 2006/3.0=3, 2016=3...(9) HB3 PHE 10 + H ASP 65 OK 14 100 - 14 - 2006/3.0=3, ~10466=2...(6) HB3 ASP 65 + H TRP 60 OK 12 75 - 17 - 1.8/6846=3, 4.6/6854=3...(5) HG3 GLN 72 - H ASP 65 lone 6 93 - 6 - 9691/3.6=1 HB3 GLN 81 - H ASP 65 lone 4 88 - 4 - HB2 ASP 82 - H ASP 65 lone 4 84 - 4 - HB2 PHE 40 - H TRP 60 lone 4 72 - 5 - HB3 PHE 10 - H TRP 60 lone 3 73 - 5 - HG3 GLN 72 - H TRP 60 lone 3 64 - 5 - 2313/3.6=1 HB3 GLN 81 - H TRP 60 lone 1 60 - 2 - HB2 ASP 82 - H TRP 60 lone 1 56 - 2 - HB2 ASN 87 - H ASP 65 lone 1 59 - 1 - HB2 ASN 87 - H TRP 60 lone 0 37 - 1 - Peak 6848 from nnoeabs.peaks (7.83, 6.88, 115.50 ppm; 2.78 A): 3 out of 8 assignments used, quality = 0.63: * H ARG 66 + H ASP 65 OK 51 100 - 51 - 6854=26, 6857/4.0=7...(11) H ARG 66 + H TRP 60 OK 16 75 - 22 - 6854=10, 3.6/2003=2...(8) HE22 GLN 49 + H ASP 65 OK 10 100 - 10 - 9694/3.6=2, 6838/4.6=1...(5) H THR 37 - H ASP 65 lone 6 98 - 6 - 9694/3.6=1, 6838/4.6=1 H ALA 47 - H ASP 65 lone 5 84 - 6 - 7418/3.0=1 H ALA 47 - H TRP 60 lone 2 56 - 4 - HE22 GLN 49 - H TRP 60 lone 2 75 - 3 - H THR 37 - H TRP 60 lone 1 70 - 2 - Peak 6849 from nnoeabs.peaks (8.54, 6.88, 115.50 ppm; 4.08 A): 7 out of 12 assignments used, quality = 0.86: * H ILE 67 + H ASP 65 OK 58 100 - 58 - 6870=17, 4.6/6854=15...(10) H GLU 56 + H ASP 65 OK 25 100 - 25 - 6865/4.6=6, 9693/3.6=5...(7) H ILE 67 + H TRP 60 OK 22 75 - 30 - 6870=9, 4.6/6854=6...(11) H VAL 14 + H ASP 65 OK 16 100 - 16 - 6865/4.6=3, 9698/4.6=3...(5) H ASP 46 + H ASP 65 OK 14 84 - 16 - 6870=4, 6869/3.6=2...(7) H ILE 28 + H ASP 65 OK 12 91 - 13 - 9693/3.6=3, 1997/3.6=3...(4) H GLU 56 + H TRP 60 OK 11 74 - 15 - 6727/4.6=3, 4.7/8413=2 H ASP 46 - H TRP 60 lone 4 56 - 7 - 6870=2 H SER 9 - H ASP 65 lone 3 71 - 5 - H VAL 14 - H TRP 60 lone 3 74 - 4 - H ILE 28 - H TRP 60 lone 2 62 - 3 - H SER 9 - H TRP 60 lone 1 46 - 2 - Peak 6850 from nnoeabs.peaks (7.83, 7.83, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 6851 from nnoeabs.peaks (3.67, 7.83, 120.22 ppm; 3.94 A): 6 out of 12 assignments used, quality = 0.89: * HA GLU 63 + H ARG 66 OK 69 100 - 70 - 1962=27, 3.6/6852=15...(18) HA LEU 55 + H ARG 66 OK 36 70 - 51 - 3.9/8418=9, 3.9/9702=9...(16) HA GLN 96 + H ARG 66 OK 17 90 - 19 - 2042/3.9=3, 3.0/6860=2...(7) HD2 PRO 35 + H ARG 66 OK 13 90 - 14 - 3.0/9139=4 HA LEU 83 + H ARG 66 OK 12 98 - 12 - 2042/3.9=1, 6868/4.6=1 HA GLN 50 + H ARG 66 OK 11 85 - 13 - ~6582=2, 2042/3.9=1 HB3 SER 38 - H ARG 66 poor 9 82 - 11 - 3.9/6459=2, 1.8/6858=1 HB3 PHE 79 - H ARG 66 lone 9 100 - 9 - ~2030=1 HB3 SER 9 - H ARG 66 lone 8 85 - 9 - 2042/3.9=1 HB2 SER 9 - H ARG 66 lone 7 82 - 9 - 2042/3.9=1 HA2 GLY 97 - H ARG 66 lone 4 99 - 4 - HB3 SER 34 - H ARG 66 lone 4 91 - 4 - Peak 6852 from nnoeabs.peaks (8.85, 7.83, 120.22 ppm; 4.05 A): 2 out of 5 assignments used, quality = 0.83: * H ALA 64 + H ARG 66 OK 76 100 - 77 - 6838=28, 6837/4.6=16...(13) H LYS 13 + H ARG 66 OK 27 100 - 27 - 4.6/6865=3, 9739/4.6=3...(10) H SER 105 - H ARG 66 lone 8 96 - 8 - 10248/4.6=3 H TRP 80 - H ARG 66 lone 6 70 - 9 - 7165/3.0=2, 3.6/6858=1 H GLU 101 - H ARG 66 lone 6 100 - 6 - Peak 6853 from nnoeabs.peaks (3.99, 7.83, 120.22 ppm; 5.01 A): 2 out of 3 assignments used, quality = 0.84: * HA ALA 64 + H ARG 66 OK 79 100 - 79 - 3.6/6854=27, 3.0/6852=26...(17) HA ALA 93 + H ARG 66 OK 25 92 - 27 - 6869/4.6=7, 2582/3.9=3...(10) HA2 GLY 106 - H ARG 66 lone 10 96 - 10 - 6869/4.6=3, 6843/4.6=1 Peak 6854 from nnoeabs.peaks (6.88, 7.83, 120.22 ppm; 2.91 A): 2 out of 5 assignments used, quality = 0.64: * H ASP 65 + H ARG 66 OK 54 100 - 54 - 6848=27, 4.0/6857=7...(11) H TRP 60 + H ARG 66 OK 21 100 - 22 - 6848=9, 2003/3.6=2...(10) HH2 TRP 80 - H ARG 66 lone 7 100 - 7 - 11244/4.6=1 QD PHE 41 - H ARG 66 lone 6 92 - 6 - 2003/3.6=1 HZ PHE 104 - H ARG 66 lone 3 88 - 3 - Peak 6855 from nnoeabs.peaks (4.55, 7.83, 120.22 ppm; 3.84 A): 1 out of 7 assignments used, quality = 1.00: * HA ASP 65 + H ARG 66 OK 100 100 - 100 - 3.6=100 HA ASN 68 - H ARG 66 OK 20 61 - 33 - 3.0/6891=14, 3.0/9783=5...(9) HA ASP 18 - H ARG 66 OK 12 100 - 11 - 2007=2, 3.0/9448=2 HA TRP 60 - H ARG 66 OK 12 63 - 18 - 3.0/6854=9, 9627/8384=2...(6) HA ILE 11 - H ARG 66 lone 8 88 - 9 - 6871/4.6=2 HA ALA 45 - H ARG 66 poor 7 68 - 11 - 2.1/8301=3, 3.6/6865=3 HA TYR 39 - H ARG 66 lone 5 88 - 5 - Peak 6856 from nnoeabs.peaks (2.46, 7.83, 120.22 ppm; 3.78 A): 5 out of 8 assignments used, quality = 0.94: * HB2 ASP 65 + H ARG 66 OK 74 100 - 74 - 4.6=55, 1.8/6857=23...(5) HG3 GLN 49 + H ARG 66 OK 55 100 - 55 - 1387=12, 1.8/1379=10...(16) HE3 LYS 98 + H ARG 66 OK 26 99 - 26 - 2015=4, 3.0/9704=3...(13) HE2 LYS 98 + H ARG 66 OK 26 98 - 26 - 2015=3, 1.8/2015=3...(12) HE3 LYS 13 + H ARG 66 OK 14 81 - 17 - 2015=2, 4.9/6861=2...(8) HB2 ASP 53 - H ARG 66 lone 6 87 - 7 - 4.0/9448=4 HB3 ASN 20 - H ARG 66 lone 5 99 - 5 - 8113/4.6=1 HG2 GLN 19 - H ARG 66 lone 3 77 - 4 - Peak 6857 from nnoeabs.peaks (2.65, 7.83, 120.22 ppm; 3.55 A): 3 out of 7 assignments used, quality = 0.76: * HB3 ASP 65 + H ARG 66 OK 65 100 - 65 - 4.6=46, 4.0/6854=14...(7) HB2 PHE 40 + H ARG 66 OK 18 99 - 19 - 2006/3.6=3, 6847/4.6=2...(5) HB3 PHE 10 + H ARG 66 OK 15 100 - 16 - 2006/3.6=3, 6847/4.6=2...(5) HG3 GLN 72 - H ARG 66 lone 6 93 - 6 - HB3 GLN 81 - H ARG 66 lone 5 88 - 6 - 10608/5.8=1 HB2 ASP 82 - H ARG 66 lone 4 84 - 5 - HB2 ASN 87 - H ARG 66 lone 1 59 - 1 - Peak 6858 from nnoeabs.peaks (3.46, 7.83, 120.22 ppm; 3.32 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 66 + H ARG 66 OK 100 100 - 100 - 3.0=100 HA GLN 49 - H ARG 66 OK 34 100 - 34 - 3.0/1371=5, 4.0/1387=5...(14) HA LEU 51 - H ARG 66 OK 30 98 - 31 - 2044/3.9=4, ~2030=3...(14) HA ALA 95 - H ARG 66 OK 10 95 - 11 - 8523/4.6=2, 10123/4.6=2 HB3 TRP 80 - H ARG 66 lone 8 96 - 8 - HB2 SER 38 - H ARG 66 lone 6 75 - 8 - 3.9/6459=1, 1.8/6851=1 Peak 6859 from nnoeabs.peaks (1.59, 7.83, 120.22 ppm; 3.08 A): 5 out of 19 assignments used, quality = 0.95: * HB2 ARG 66 + H ARG 66 OK 67 100 - 67 - 3.9=48, 1.8/2043=14...(6) HB2 LEU 55 + H ARG 66 OK 45 96 - 47 - 3.1/8418=7, 3.1/9702=6...(19) QB ALA 62 + H ARG 66 OK 44 98 - 45 - 9646=15, 8386/4.6=7...(10) HG13 ILE 67 + H ARG 66 OK 34 99 - 35 - 2.1/9734=6, 5.1/6865=4...(13) HG LEU 36 + H ARG 66 OK 33 88 - 37 - 2.1/1064=6, 2.1/1056=6...(13) HB3 LYS 13 - H ARG 66 OK 23 99 - 23 - 4.0/6852=3, 1.8/6861=3...(10) HB2 LEU 70 - H ARG 66 OK 22 95 - 23 - 3.1/9702=5, ~8421=2...(8) HB3 LYS 58 - H ARG 66 OK 16 65 - 24 - 1.8/8418=5, 2033=2...(8) HD2 LYS 58 - H ARG 66 OK 15 73 - 20 - 1.8/9725=3, 3.6/8418=3...(5) HB ILE 28 - H ARG 66 OK 11 75 - 14 - 3.9/6865=2, 3.0/6861=1...(4) HG13 ILE 77 - H ARG 66 lone 7 96 - 7 - 2034/3.0=1 HG2 ARG 44 - H ARG 66 lone 5 96 - 5 - HD3 LYS 31 - H ARG 66 lone 5 68 - 7 - HD2 LYS 31 - H ARG 66 lone 5 68 - 7 - HG3 ARG 44 - H ARG 66 lone 4 94 - 5 - HB3 LEU 83 - H ARG 66 lone 4 73 - 6 - 3.0/6851=1 HB2 GLN 50 - H ARG 66 lone 3 65 - 4 - HB2 ARG 44 - H ARG 66 lone 3 73 - 4 - HB3 LEU 109 - H ARG 66 lone 2 70 - 2 - Peak 6860 from nnoeabs.peaks (1.71, 7.83, 120.22 ppm; 3.25 A): 7 out of 7 assignments used, quality = 0.94: * HB3 ARG 66 + H ARG 66 OK 73 100 - 73 - 3.9=57, 1.8/2033=11...(9) HG LEU 55 + H ARG 66 OK 41 79 - 52 - 2.1/8418=10, 2.1/9702=8...(19) HB3 LEU 36 + H ARG 66 OK 31 73 - 42 - 1.8/1032=6, 1040=6...(14) HB VAL 25 + H ARG 66 OK 18 100 - 18 - 8970=3, 3.8/8971=2...(4) HG12 ILE 23 + H ARG 66 OK 16 100 - 16 - 2024/3.0=2, 6875/4.6=2 HB3 LYS 88 + H ARG 66 OK 15 85 - 18 - 1.8/9725=3, 8970=2...(7) HB2 GLN 96 + H ARG 66 OK 13 99 - 13 - 10136/4.6=2, 3.0/6851=2 Peak 6861 from nnoeabs.peaks (1.29, 7.83, 120.22 ppm; 3.93 A): 4 out of 8 assignments used, quality = 0.96: * HG2 ARG 66 + H ARG 66 OK 80 100 - 80 - 4.6=61, 2.9/2043=18...(9) HB ILE 61 + H ARG 66 OK 48 94 - 52 - 2.1/8384=24, ~9624=11...(12) HG2 LYS 58 + H ARG 66 OK 38 99 - 38 - 3.0/8418=6, 3.0/9725=4...(14) HB3 LYS 98 + H ARG 66 OK 35 93 - 38 - 10154/3.0=7, ~10152=5...(15) HB2 LYS 13 - H ARG 66 OK 32 95 - 33 - 4.0/6852=5, 255/3.9=3...(14) HG12 ILE 28 - H ARG 66 OK 21 91 - 24 - 767/4.6=3, 2025/3.0=2...(10) HG3 LYS 88 - H ARG 66 OK 15 77 - 19 - 3.0/8970=4, 3.0/9725=3...(9) QB ALA 93 - H ARG 66 OK 10 91 - 11 - 2.1/6853=5, 2025/3.0=1 Peak 6862 from nnoeabs.peaks (1.13, 7.83, 120.22 ppm; 4.26 A): 3 out of 11 assignments used, quality = 0.98: * HG3 ARG 66 + H ARG 66 OK 91 100 - 91 - 4.6=78, 2.9/2043=20...(9) QD1 LEU 36 + H ARG 66 OK 64 94 - 68 - 1064=15, 2.1/1056=12...(20) HD3 LYS 52 + H ARG 66 OK 49 84 - 59 - 1.8/9427=10, 9432=9...(21) HB2 LYS 98 - H ARG 66 OK 45 96 - 46 - 10152/3.0=9, ~10154=6...(17) HD3 LYS 98 - H ARG 66 OK 41 94 - 44 - 1.8/9704=4, 3.0/6856=4...(17) HG LEU 51 - H ARG 66 OK 37 91 - 41 - 1467/3.0=7, 4.3/6858=5...(14) HG3 LYS 13 - H ARG 66 OK 34 95 - 36 - 4.9/6852=5, 3.0/6861=4...(15) HG2 LYS 13 - H ARG 66 OK 34 95 - 36 - 4.9/6852=5, 3.0/6861=4...(15) HB2 LEU 51 - H ARG 66 OK 30 81 - 37 - 3.0/6858=6, 1451/3.0=6...(12) HB VAL 14 - H ARG 66 OK 15 99 - 15 - 4.0/6865=4, 346/4.6=2 QG2 THR 5 - H ARG 66 lone 2 100 - 2 - Peak 6865 from nnoeabs.peaks (8.54, 7.83, 120.22 ppm; 3.29 A): 5 out of 6 assignments used, quality = 0.90: * H ILE 67 + H ARG 66 OK 68 100 - 68 - 4.6=36, 4.7/2043=8...(19) H GLU 56 + H ARG 66 OK 40 100 - 40 - 4.7/9702=5, 4.7/8418=5...(13) H VAL 14 + H ARG 66 OK 24 100 - 23 - 4.6/6852=3, 2029/3.0=2...(11) H ILE 28 + H ARG 66 OK 18 91 - 19 - 2029/3.0=2, 2051/3.9=2...(5) H ASP 46 + H ARG 66 OK 16 84 - 19 - 6872=4, 3.6/8301=2...(6) H SER 9 - H ARG 66 lone 5 71 - 7 - Peak 6867 from nnoeabs.peaks (8.54, 8.54, 117.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ILE 67 + H ILE 67 OK 100 100 - 100 H ASP 46 + H ASP 46 OK 60 60 - 100 Peak 6868 from nnoeabs.peaks (3.67, 8.54, 117.57 ppm; 4.91 A): 4 out of 24 assignments used, quality = 0.90: * HA GLU 63 + H ILE 67 OK 73 100 - 73 - 1962/4.6=17, 10457=16...(14) HA LEU 55 + H ILE 67 OK 43 70 - 63 - 3.9/9751=11, 3.0/1678=10...(17) HA LEU 83 + H ILE 67 OK 20 98 - 21 - 9750/5.0=3, 3.6/6690=3...(8) HA GLN 96 + H ILE 67 OK 20 90 - 22 - 2042/4.7=4, 6851/4.6=3...(5) HB3 SER 9 - H ILE 67 OK 17 85 - 20 - 4.3/9738=3, 9750/5.0=3...(7) HA GLN 50 - H ILE 67 OK 17 85 - 20 - 3.6/6887=6, 6851/4.6=2...(4) HB2 SER 9 - H ILE 67 OK 17 82 - 20 - 4.3/9738=3, 9750/5.0=3...(7) HB3 PHE 79 - H ILE 67 OK 16 100 - 16 - 2.4/6887=3, 4.1/9738=2...(6) HD2 PRO 35 - H ILE 67 OK 15 90 - 17 - 9750/5.0=3, 6851/4.6=2...(4) HA GLU 63 - H ASP 46 OK 15 79 - 19 - 10457=4, 3.6/9698=3...(5) HB3 SER 34 - H ILE 67 OK 11 91 - 12 - 9124/4.0=2, 9750/5.0=2 HB3 SER 38 - H ILE 67 lone 8 82 - 10 - 6851/4.6=1, 2042/4.7=1 HA LEU 55 - H ASP 46 poor 6 48 - 12 - 3.9/9751=2, 3.0/1669=2...(4) HA2 GLY 97 - H ILE 67 lone 5 99 - 5 - 2042/4.7=1 HA GLN 50 - H ASP 46 lone 4 61 - 7 - 1400/3.9=2 HB3 SER 9 - H ASP 46 lone 4 61 - 6 - 4.3/6068=1 HB2 SER 9 - H ASP 46 lone 4 59 - 6 - 4.3/6068=1 HB3 PHE 79 - H ASP 46 lone 3 78 - 4 - HA LEU 83 - H ASP 46 lone 3 74 - 3 - HD2 PRO 35 - H ASP 46 lone 3 65 - 4 - HB3 SER 34 - H ASP 46 lone 2 66 - 4 - HA GLN 96 - H ASP 46 lone 2 65 - 4 - HB3 SER 38 - H ASP 46 lone 1 59 - 2 - HA2 GLY 97 - H ASP 46 lone 1 78 - 2 - Peak 6869 from nnoeabs.peaks (3.99, 8.54, 117.57 ppm; 4.01 A): 4 out of 6 assignments used, quality = 0.90: * HA ALA 64 + H ILE 67 OK 80 100 - 81 - 1997=20, 2099/4.0=18...(14) HA ALA 93 + H ILE 67 OK 34 92 - 37 - 2099/4.0=6, 1997=5...(11) HA2 GLY 106 + H ILE 67 OK 15 96 - 15 - 2099/4.0=3, 8439/5.0=2...(7) HA ALA 64 + H ASP 46 OK 13 79 - 16 - 1997=3, 2.1/9693=3...(4) HA ALA 93 - H ASP 46 lone 2 68 - 4 - HA2 GLY 106 - H ASP 46 lone 1 73 - 2 - Peak 6870 from nnoeabs.peaks (6.88, 8.54, 117.57 ppm; 4.37 A): 3 out of 10 assignments used, quality = 0.79: * H ASP 65 + H ILE 67 OK 63 100 - 63 - 6854/4.6=17, 6849=17...(10) H TRP 60 + H ILE 67 OK 32 100 - 33 - 6854/4.6=7, 6849=6...(11) H ASP 65 + H ASP 46 OK 15 79 - 18 - 6849=4, 3.6/6869=3...(7) HH2 TRP 80 - H ILE 67 lone 9 100 - 9 - 6854/4.6=2, 9729/4.7=2 HZ PHE 104 - H ILE 67 lone 8 88 - 9 - 10862/4.0=1, 7.2/10242=1 QD PHE 41 - H ILE 67 lone 7 92 - 8 - 6854/4.6=2 HH2 TRP 80 - H ASP 46 lone 6 79 - 7 - 11243/3.0=2, 10908/3.6=1 H TRP 60 - H ASP 46 lone 6 79 - 7 - 6849=1 HZ PHE 104 - H ASP 46 lone 2 64 - 3 - QD PHE 41 - H ASP 46 lone 1 68 - 2 - Peak 6871 from nnoeabs.peaks (4.55, 8.54, 117.57 ppm; 4.16 A): 6 out of 14 assignments used, quality = 0.88: HA ALA 45 + H ASP 46 OK 46 46 - 100 - 3.6=100 * HA ASP 65 + H ILE 67 OK 42 100 - 42 - 3.6/6865=13, 3.0/6870=12...(6) HA ASN 68 + H ILE 67 OK 29 61 - 48 - 3.0/6893=18, 8436/4.0=10...(7) HA ILE 11 + H ILE 67 OK 23 88 - 27 - 3.2/8735=4, 3.0/8734=4...(9) HA TRP 60 + H ILE 67 OK 16 63 - 26 - 3.0/6870=6, 8436/4.0=4...(10) HA ALA 45 + H ILE 67 OK 12 68 - 18 - 3.0/9740=6, 2.1/1321=3...(6) HA ASP 65 - H ASP 46 poor 10 79 - 12 - 3.6/6865=3, 3.0/6870=3...(4) HA ASP 18 - H ILE 67 lone 7 100 - 7 - 6855/4.6=2, 2008/4.7=1 HA ILE 11 - H ASP 46 poor 7 64 - 10 - 3.2/8735=2, 3.8/8742=2...(5) HA ASN 68 - H ASP 46 poor 6 42 - 14 - 3.0/6893=4, 3.6/6922=2...(7) HA TYR 39 - H ILE 67 lone 5 88 - 6 - 6890/4.7=1 HA ASP 18 - H ASP 46 lone 3 78 - 4 - 7418/4.6=2 HA TRP 60 - H ASP 46 lone 2 43 - 5 - 3.0/6870=1, 7418/4.6=1 HA TYR 39 - H ASP 46 lone 2 64 - 3 - Peak 6872 from nnoeabs.peaks (7.83, 8.54, 117.57 ppm; 3.46 A): 6 out of 8 assignments used, quality = 0.93: * H ARG 66 + H ILE 67 OK 73 100 - 73 - 4.6=41, 2043/4.7=8...(20) H ALA 47 + H ASP 46 OK 40 60 - 67 - 4.6=42, 6561/3.0=17...(8) HE22 GLN 49 + H ILE 67 OK 25 100 - 25 - 2021/3.6=6, 6891/4.7=3...(8) H THR 37 + H ILE 67 OK 22 98 - 22 - 2021/3.6=3, 2043/4.7=3...(9) H ARG 66 + H ASP 46 OK 17 79 - 21 - 6865=5, 8301/3.6=2...(6) H ALA 47 + H ILE 67 OK 11 84 - 13 - 6891/4.7=2, 6560=1, 2021/3.6=1 HE22 GLN 49 - H ASP 46 lone 8 79 - 10 - 1331/3.9=3, 1326/3.0=2...(4) H THR 37 - H ASP 46 lone 3 74 - 5 - Peak 6873 from nnoeabs.peaks (3.46, 8.54, 117.57 ppm; 4.40 A): 1 out of 12 assignments used, quality = 1.00: * HA ARG 66 + H ILE 67 OK 100 100 - 100 - 3.6=100 HA LEU 51 - H ILE 67 OK 34 98 - 35 - 2044/4.7=5, 2.9/6887=5...(11) HA GLN 49 - H ILE 67 OK 29 100 - 29 - 6858/4.6=5, 3.0/6886=4...(9) HA ARG 66 - H ASP 46 OK 18 79 - 22 - 3.0/6865=4, 2029=4...(10) HA ALA 95 - H ILE 67 poor 10 95 - 10 - 2044/4.7=2, 6858/4.6=1 HA GLN 49 - H ASP 46 poor 9 79 - 11 - 9369/3.9=5, 1352/4.6=2 HB3 TRP 80 - H ILE 67 lone 8 96 - 8 - 2044/4.7=1, 3.6/9739=1 HA LEU 51 - H ASP 46 lone 5 75 - 7 - HB2 SER 38 - H ILE 67 lone 5 75 - 7 - HA ALA 95 - H ASP 46 lone 2 71 - 2 - HB3 TRP 80 - H ASP 46 lone 2 72 - 2 - HB2 SER 38 - H ASP 46 lone 1 53 - 2 - Peak 6874 from nnoeabs.peaks (1.59, 8.54, 117.57 ppm; 3.04 A): 4 out of 38 assignments used, quality = 0.93: HG13 ILE 67 + H ILE 67 OK 66 99 - 67 - 5.1=21, 1.8/2116=11...(16) * HB2 ARG 66 + H ILE 67 OK 53 100 - 53 - 4.7=28, 1.8/6875=9...(12) HB2 LEU 55 + H ILE 67 OK 36 96 - 38 - 3.1/9751=5, 1.8/1678=4...(15) HB2 LEU 70 + H ILE 67 OK 33 95 - 35 - 3.1/9751=5, 2204/3.0=5...(15) HB3 LYS 13 - H ASP 46 OK 22 76 - 29 - 264/3.0=5, ~253=3...(16) HB ILE 28 - H ILE 67 OK 20 75 - 27 - 751=4, 3.0/767=3...(11) HB3 LYS 13 - H ILE 67 OK 19 99 - 20 - 273=2, 1.8/6876=2...(5) QB ALA 62 - H ILE 67 OK 17 98 - 18 - 9646/4.6=7, 10459/9698=2...(4) HD2 LYS 58 - H ILE 67 OK 15 73 - 21 - 2124=2, 3.0/6876=2...(7) HG LEU 36 - H ILE 67 OK 13 88 - 15 - 1048/4.6=2, 2.1/6885=2...(5) HB3 LYS 58 - H ILE 67 OK 10 65 - 16 - 3.7/9577=3, 3.0/6876=2...(5) HB2 ARG 44 - H ILE 67 poor 9 73 - 12 - 4.1/9740=2, 3.9/6886=2 HG2 ARG 44 - H ILE 67 lone 9 96 - 9 - 5.1/6886=1, 1278/4.7=1 HG13 ILE 67 - H ASP 46 poor 9 77 - 11 - 1.8/2116=2, 2.1/2132=2...(5) HG3 ARG 44 - H ILE 67 lone 9 94 - 9 - 5.1/6886=1, 1278/4.7=1 HB2 ARG 66 - H ASP 46 poor 9 79 - 11 - 3.9/6865=2, 1.8/6875=2...(4) HG13 ILE 77 - H ILE 67 lone 7 96 - 8 - HD3 LYS 31 - H ILE 67 lone 7 68 - 10 - 2124=1 HD2 LYS 31 - H ILE 67 lone 7 68 - 10 - 2124=1 HG2 ARG 44 - H ASP 46 lone 5 72 - 7 - 1286/4.6=3, 9272/3.6=2 HB3 LEU 83 - H ILE 67 lone 5 73 - 7 - 1.8/6883=1 HB ILE 28 - H ASP 46 lone 5 53 - 9 - 751=2 HG3 ARG 44 - H ASP 46 lone 5 70 - 7 - 1286/4.6=3, 9272/3.6=2 HB2 GLN 50 - H ILE 67 lone 5 65 - 7 - 4.6/6887=2 HB2 LEU 55 - H ASP 46 lone 4 73 - 6 - HB2 ARG 44 - H ASP 46 lone 4 51 - 8 - 6542/4.6=2, 8293/3.6=2...(4) QB ALA 62 - H ASP 46 lone 3 74 - 4 - HB2 LEU 70 - H ASP 46 lone 3 71 - 4 - HB2 GLN 50 - H ASP 46 lone 3 45 - 6 - 8293/3.6=2, 9272/3.6=1 HG LEU 36 - H ASP 46 lone 2 64 - 4 - HD2 LYS 58 - H ASP 46 lone 2 51 - 4 - HG13 ILE 77 - H ASP 46 lone 2 72 - 3 - HB3 LEU 109 - H ILE 67 lone 1 70 - 2 - HB3 LYS 58 - H ASP 46 lone 1 45 - 3 - HD2 LYS 31 - H ASP 46 lone 1 46 - 2 - HD3 LYS 31 - H ASP 46 lone 1 46 - 2 - HB3 LEU 83 - H ASP 46 lone 1 51 - 1 - HB3 LEU 109 - H ASP 46 lone 1 48 - 1 - Peak 6875 from nnoeabs.peaks (1.71, 8.54, 117.57 ppm; 3.53 A): 8 out of 14 assignments used, quality = 0.91: * HB3 ARG 66 + H ILE 67 OK 66 100 - 66 - 4.7=44, 2043/4.6=9...(13) HG LEU 55 + H ILE 67 OK 36 79 - 46 - 2.1/9751=8, ~8426=5...(16) HG12 ILE 23 + H ILE 67 OK 25 100 - 25 - 1.8/6883=3, ~8058=2...(10) HB3 LEU 36 + H ILE 67 OK 15 73 - 20 - 1040/4.6=3, 2024/3.6=3...(7) HB3 ARG 66 + H ASP 46 OK 11 79 - 13 - 2051=2, 3.9/6865=2...(5) HB2 GLN 96 + H ILE 67 OK 10 99 - 10 - 2024/3.6=2, 6860/4.6=1 HB3 LYS 88 + H ILE 67 OK 10 85 - 12 - 8970/4.6=2, 2024/3.6=2...(4) HB VAL 25 + H ILE 67 OK 10 100 - 10 - 8970/4.6=2, 2024/3.6=2 HB VAL 25 - H ASP 46 lone 5 78 - 6 - 8970/4.6=2, 666/3.0=1 HG LEU 55 - H ASP 46 lone 4 56 - 7 - 2.1/9751=1 HB3 LEU 36 - H ASP 46 lone 3 51 - 5 - HG12 ILE 23 - H ASP 46 lone 2 78 - 3 - HB3 LYS 88 - H ASP 46 lone 2 61 - 3 - HB2 GLN 96 - H ASP 46 lone 1 77 - 2 - Peak 6876 from nnoeabs.peaks (1.29, 8.54, 117.57 ppm; 4.16 A): 5 out of 16 assignments used, quality = 0.93: * HG2 ARG 66 + H ILE 67 OK 59 100 - 59 - 2.9/6875=12, 2052/4.6=11...(15) HG12 ILE 28 + H ILE 67 OK 41 91 - 45 - 767=6, 1.8/775=5...(18) HG2 LYS 58 + H ILE 67 OK 38 99 - 39 - 5.0/9577=4, 11166/5.0=4...(19) HB2 LYS 13 + H ILE 67 OK 33 95 - 35 - 1.8/273=6, 3.0/251=4...(11) HB2 LYS 13 + H ASP 46 OK 29 71 - 42 - 253/3.0=9, ~264=7...(13) HB ILE 61 - H ILE 67 OK 23 94 - 25 - 2025/3.6=5, 6861/4.6=4...(6) HB3 LYS 98 - H ILE 67 OK 21 93 - 22 - 10154/3.6=6, 6861/4.6=3...(7) QB ALA 93 - H ILE 67 OK 17 91 - 18 - 2.1/6869=9, 11166/5.0=3 HG2 ARG 66 - H ASP 46 OK 15 79 - 19 - 2060=3, 4.6/6865=2...(9) HG3 LYS 88 - H ILE 67 OK 11 77 - 14 - 3438/4.7=3, 3.0/6875=2...(6) HG12 ILE 28 - H ASP 46 poor 9 66 - 13 - 767=2, 3.0/751=2...(6) HG2 LYS 58 - H ASP 46 lone 5 76 - 6 - HB3 LYS 98 - H ASP 46 lone 3 69 - 4 - HB ILE 61 - H ASP 46 lone 2 70 - 3 - HG3 LYS 88 - H ASP 46 lone 2 54 - 3 - QB ALA 93 - H ASP 46 lone 2 66 - 2 - Peak 6877 from nnoeabs.peaks (1.13, 8.54, 117.57 ppm; 5.02 A): 5 out of 22 assignments used, quality = 0.97: * HG3 ARG 66 + H ILE 67 OK 70 100 - 70 - 2.9/6875=15, 4.6/6865=14...(17) HD3 LYS 52 + H ILE 67 OK 44 84 - 53 - 1.8/6883=7, 9432/4.6=7...(17) QD1 LEU 36 + H ILE 67 OK 43 94 - 46 - 1064/4.6=9, 2026/3.6=4...(14) HG3 LYS 13 + H ASP 46 OK 43 71 - 60 - ~264=8, ~253=8...(18) HG2 LYS 13 + H ASP 46 OK 43 71 - 60 - ~264=8, ~253=8...(18) HG3 LYS 13 - H ILE 67 OK 42 95 - 44 - 3.0/273=6, 3.9/251=5...(14) HG2 LYS 13 - H ILE 67 OK 42 95 - 44 - 3.0/273=6, 3.9/251=5...(14) HG LEU 51 - H ILE 67 OK 35 91 - 39 - 1467/3.6=8, 11160/4.7=5...(12) HB2 LYS 98 - H ILE 67 OK 30 96 - 31 - 10152/3.6=10, 2048/4.7=3...(8) HB2 LEU 51 - H ILE 67 OK 29 81 - 36 - 1451/3.6=6, 3.0/6873=6...(11) HD3 LYS 98 - H ILE 67 OK 25 94 - 26 - 2062/3.6=4, 2061/4.6=3...(8) HB VAL 14 - H ILE 67 OK 24 99 - 24 - 346=6, 2.1/352=5...(6) HG3 ARG 66 - H ASP 46 OK 20 79 - 25 - 1.8/2060=3, 4.6/6865=3...(9) HB VAL 14 - H ASP 46 OK 12 77 - 16 - ~8813=6, 346=3...(4) QD1 LEU 36 - H ASP 46 poor 9 70 - 12 - 1064/4.6=1 HD3 LYS 52 - H ASP 46 poor 8 60 - 14 - 9432/4.6=3, 1562/3.9=2...(4) HG LEU 51 - H ASP 46 lone 5 66 - 7 - HB2 LYS 98 - H ASP 46 lone 4 73 - 6 - HD3 LYS 98 - H ASP 46 lone 4 70 - 6 - HB2 LEU 51 - H ASP 46 lone 4 57 - 6 - QG2 THR 5 - H ILE 67 lone 3 100 - 3 - QG2 THR 5 - H ASP 46 lone 1 79 - 2 - Peak 6880 from nnoeabs.peaks (3.56, 8.54, 117.57 ppm; 3.46 A): 2 out of 12 assignments used, quality = 1.00: * HA ILE 67 + H ILE 67 OK 100 100 - 100 - 3.0=100 HA GLU 56 + H ILE 67 OK 57 94 - 61 - 1703=14, 3.0/1719=8...(19) HB3 TRP 60 - H ILE 67 OK 20 98 - 20 - 4.0/6870=3, 2109/4.0=2...(10) HA TRP 48 - H ILE 67 OK 17 94 - 18 - 3.6/6886=2, 2109/4.0=2...(9) HA ILE 67 - H ASP 46 OK 12 79 - 15 - 2088=3, 3.6/6893=3...(6) HA THR 74 - H ILE 67 lone 7 94 - 7 - HD2 PRO 43 - H ILE 67 lone 6 70 - 8 - HA GLU 56 - H ASP 46 lone 5 70 - 7 - 1703=1 HD2 PRO 43 - H ASP 46 lone 4 48 - 8 - 9244/3.0=3, ~9245=2, 1198/3.6=1 HB3 TRP 60 - H ASP 46 lone 2 74 - 3 - HA TRP 48 - H ASP 46 lone 2 70 - 2 - HA THR 74 - H ASP 46 lone 1 70 - 2 - Peak 6881 from nnoeabs.peaks (1.81, 8.54, 117.57 ppm; 3.04 A): 5 out of 14 assignments used, quality = 0.90: * HB ILE 67 + H ILE 67 OK 76 100 - 76 - 4.0=45, 2.1/2108=11...(19) HB3 GLU 56 + H ILE 67 OK 44 91 - 49 - 1719=9, 1.8/1711=7...(16) HB VAL 29 + H ILE 67 OK 12 100 - 12 - 4.0/6366=2, 2090/3.0=2...(5) HB3 GLU 110 + H ILE 67 OK 11 95 - 12 - 2090/3.0=2, 2110/4.0=1...(4) HB ILE 67 + H ASP 46 OK 10 79 - 12 - 2100=3, 2.1/2108=2...(6) HB ILE 23 - H ILE 67 poor 9 59 - 16 - 3.0/6875=2, 3.0/6883=2...(6) HB3 GLN 86 - H ILE 67 lone 4 92 - 5 - HB3 GLU 56 - H ASP 46 lone 3 66 - 5 - HB VAL 76 - H ILE 67 lone 2 70 - 3 - HB VAL 29 - H ASP 46 lone 2 79 - 2 - HB3 GLU 110 - H ASP 46 lone 1 71 - 1 - HB ILE 23 - H ASP 46 lone 1 40 - 2 - HB3 GLN 86 - H ASP 46 lone 1 68 - 1 - HB VAL 76 - H ASP 46 lone 0 48 - 1 - Peak 6882 from nnoeabs.peaks (0.90, 8.54, 117.57 ppm; 3.34 A): 3 out of 12 assignments used, quality = 0.95: * QG2 ILE 67 + H ILE 67 OK 86 100 - 86 - 4.0=58, 2.1/6881=16...(18) QG1 VAL 69 + H ILE 67 OK 45 99 - 46 - 8454/3.6=8, 2091/3.0=6...(15) QG2 VAL 103 + H ILE 67 OK 29 100 - 29 - 10221=7, 2.1/8531=5...(10) QG1 VAL 103 - H ILE 67 OK 19 79 - 24 - 2.1/10221=5, 2.1/8531=5...(7) HG3 LYS 52 - H ILE 67 OK 15 57 - 26 - 2.9/6883=4, 1.8/6885=3...(11) QG2 ILE 67 - H ASP 46 OK 13 79 - 16 - 2108=3, 2.1/6881=2...(7) QG2 VAL 103 - H ASP 46 poor 9 79 - 12 - 10221=2, 2.1/8531=2...(4) HD2 LYS 98 - H ILE 67 poor 8 71 - 12 - 8419/3.6=3, 9704/4.6=1 QG1 VAL 69 - H ASP 46 lone 6 78 - 7 - 4.0/6922=1 QG1 VAL 103 - H ASP 46 lone 6 56 - 10 - 2.1/8531=2, 2.1/10221=2...(4) HG3 LYS 52 - H ASP 46 lone 2 39 - 5 - HD2 LYS 98 - H ASP 46 lone 1 50 - 2 - Peak 6883 from nnoeabs.peaks (1.25, 8.54, 117.57 ppm; 3.38 A): 4 out of 16 assignments used, quality = 0.92: * HG12 ILE 67 + H ILE 67 OK 77 100 - 77 - 5.1=28, 2117/3.0=13...(18) HD2 LYS 52 + H ILE 67 OK 35 100 - 35 - 2092/3.0=5, 2112/4.0=4...(13) HG12 ILE 28 + H ILE 67 OK 31 90 - 35 - 767=6, 1.8/775=4...(12) HG13 ILE 23 + H ILE 67 OK 21 93 - 22 - 1.8/6875=4, 2092/3.0=3...(9) HG2 LYS 58 - H ILE 67 OK 17 71 - 23 - 5.0/9577=3, 3.9/9743=2...(8) HB3 LEU 15 - H ILE 67 OK 11 88 - 13 - 3.1/9751=3, 2092/3.0=2...(5) HB ILE 61 - H ILE 67 OK 11 85 - 13 - 9619/4.7=2, 2025/3.6=2 HB2 LEU 83 - H ILE 67 OK 11 99 - 11 - 2092/3.0=1, 2104/4.0=1...(4) HG12 ILE 67 - H ASP 46 OK 10 79 - 13 - 2116=3, 2.1/2132=2...(6) HG12 ILE 28 - H ASP 46 lone 7 65 - 10 - 767=2, 3.0/751=1...(4) HD2 LYS 52 - H ASP 46 lone 6 79 - 8 - 9427/4.6=2 HG2 LYS 58 - H ASP 46 lone 2 50 - 3 - HG13 ILE 23 - H ASP 46 lone 2 69 - 2 - HB2 LEU 83 - H ASP 46 lone 1 76 - 1 - HB3 LEU 15 - H ASP 46 lone 1 64 - 1 - HB ILE 61 - H ASP 46 lone 1 61 - 1 - Peak 6884 from nnoeabs.peaks (1.60, 8.54, 117.57 ppm; 3.04 A): 4 out of 34 assignments used, quality = 0.94: * HG13 ILE 67 + H ILE 67 OK 67 100 - 67 - 5.1=21, 1.8/2116=11...(16) HB2 ARG 66 + H ILE 67 OK 52 99 - 53 - 4.7=28, 1.8/6875=9...(12) HB2 LEU 55 + H ILE 67 OK 38 100 - 38 - 3.1/9751=5, 1.8/1678=4...(15) HB2 LEU 70 + H ILE 67 OK 35 99 - 36 - 3.1/9751=5, 2204/3.0=5...(15) HB ILE 28 - H ILE 67 OK 25 90 - 28 - 751=5, 3.0/767=3...(11) HB3 LYS 13 - H ASP 46 OK 23 79 - 29 - 264/3.0=5, ~253=3...(16) HB3 LYS 13 - H ILE 67 OK 20 100 - 20 - 273=3, 1.8/6876=2...(5) HD2 LYS 58 - H ILE 67 OK 18 88 - 21 - 2124=2, 3.0/6876=2...(7) QB ALA 62 - H ILE 67 OK 15 90 - 17 - 9646/4.6=6, 10459/9698=2...(4) HB ILE 11 - H ILE 67 OK 13 71 - 18 - 2.1/8735=2, 2.9/8742=2...(7) HB2 ARG 44 - H ILE 67 OK 11 88 - 13 - 4.1/9740=2, 3.9/6886=2 HG LEU 36 - H ILE 67 OK 11 73 - 15 - 2.1/6885=2, 1048/4.6=2...(5) HG13 ILE 67 - H ASP 46 poor 9 79 - 11 - 1.8/2116=2, 2.1/2132=2...(5) HD2 LYS 31 - H ILE 67 lone 8 84 - 10 - 2124=1 HD3 LYS 31 - H ILE 67 lone 8 84 - 10 - 2124=1 HB2 ARG 66 - H ASP 46 poor 8 77 - 10 - 3.9/6865=2, 1.8/6875=2...(4) HG2 ARG 44 - H ILE 67 lone 8 85 - 9 - 5.1/6886=1, 1278/4.7=1 HG3 ARG 44 - H ILE 67 lone 7 82 - 9 - 5.1/6886=1, 1278/4.7=1 HB ILE 28 - H ASP 46 lone 7 65 - 10 - 751=2 HG13 ILE 77 - H ILE 67 lone 6 85 - 7 - HB2 GLN 50 - H ILE 67 lone 6 82 - 7 - 4.6/6887=2 HB2 ARG 44 - H ASP 46 lone 6 64 - 9 - 6542/4.6=3, 8293/3.6=2...(4) HB2 LEU 55 - H ASP 46 lone 5 78 - 6 - HB2 GLN 50 - H ASP 46 lone 4 59 - 7 - 8293/3.6=3, 9272/3.6=1 HG2 ARG 44 - H ASP 46 lone 4 61 - 7 - 1286/4.6=3, 9272/3.6=2 HG3 ARG 44 - H ASP 46 lone 4 59 - 7 - 1286/4.6=3, 9272/3.6=2 HB ILE 11 - H ASP 46 lone 4 50 - 8 - 2.1/8735=1, 2.9/8742=1 HB2 LEU 70 - H ASP 46 lone 4 78 - 5 - HD2 LYS 58 - H ASP 46 lone 3 64 - 5 - QB ALA 62 - H ASP 46 lone 3 65 - 4 - HG LEU 36 - H ASP 46 lone 2 51 - 4 - HG13 ILE 77 - H ASP 46 lone 2 61 - 3 - HD3 LYS 31 - H ASP 46 lone 2 60 - 3 - HD2 LYS 31 - H ASP 46 lone 2 60 - 3 - Peak 6885 from nnoeabs.peaks (0.80, 8.54, 117.57 ppm; 3.52 A): 4 out of 30 assignments used, quality = 0.96: * QD1 ILE 67 + H ILE 67 OK 84 100 - 84 - 5.0=35, 2133/3.0=14...(24) QG2 VAL 69 + H ILE 67 OK 39 90 - 44 - 2.1/6882=7, 8455/3.6=6...(15) HG2 LYS 52 + H ILE 67 OK 39 99 - 39 - 9421/3.6=6, 2.9/6883=4...(16) HB3 LEU 55 + H ILE 67 OK 36 73 - 49 - 3.1/9751=7, 1.8/1669=6...(19) QG2 ILE 28 - H ILE 67 OK 35 93 - 38 - 2.1/751=4, 759=4...(16) QD2 LEU 36 - H ILE 67 OK 29 99 - 30 - 1056/4.6=5, 8420/3.6=3...(11) QG2 ILE 23 - H ILE 67 OK 28 100 - 28 - 3.2/6875=3, 2094/3.0=2...(11) QD1 ILE 11 - H ILE 67 OK 18 68 - 27 - 2.1/8742=3, 2.9/8735=3...(8) QD1 ILE 67 - H ASP 46 OK 13 79 - 16 - 2132=3, 2.1/2116=2...(6) QG2 ILE 90 - H ILE 67 poor 10 92 - 11 - 759=1 QG2 ILE 28 - H ASP 46 poor 8 69 - 11 - 2.1/751=2, 759=1...(5) HG LEU 15 - H ILE 67 poor 7 57 - 13 - 2.1/9751=4, ~8426=2, 3.0/6883=1 HG2 LYS 52 - H ASP 46 lone 6 78 - 7 - 1529/3.9=1 QD2 LEU 36 - H ASP 46 lone 5 76 - 6 - QD1 ILE 11 - H ASP 46 poor 5 46 - 10 - 2.1/8742=2, 2.9/8735=1...(4) QG2 VAL 69 - H ASP 46 lone 5 65 - 7 - 4.0/6922=1 QG2 VAL 102 - H ILE 67 lone 4 61 - 7 - 2.1/10219=2, 2.1/742=1 HB3 LEU 55 - H ASP 46 lone 4 51 - 8 - 3.1/9751=1 QG2 ILE 23 - H ASP 46 lone 3 79 - 3 - QD1 LEU 17 - H ILE 67 lone 3 68 - 4 - HB2 LYS 84 - H ILE 67 lone 2 63 - 4 - 4.0/6690=1 QG2 ILE 90 - H ASP 46 lone 2 68 - 2 - QD1 LEU 109 - H ILE 67 lone 1 57 - 2 - QG2 VAL 102 - H ASP 46 lone 1 42 - 3 - QG2 VAL 6 - H ILE 67 lone 1 63 - 2 - QD1 LEU 17 - H ASP 46 lone 1 46 - 1 - HG LEU 15 - H ASP 46 lone 1 39 - 1 - QD1 LEU 109 - H ASP 46 lone 1 39 - 1 - HB2 LYS 84 - H ASP 46 lone 0 43 - 1 - QG2 VAL 6 - H ASP 46 lone 0 43 - 1 - Peak 6886 from nnoeabs.peaks (7.59, 8.54, 117.57 ppm; 3.52 A): 5 out of 12 assignments used, quality = 0.89: * H ASN 68 + H ILE 67 OK 74 100 - 75 - 4.7=43, 6895/4.0=13...(14) H ARG 44 + H ILE 67 OK 26 100 - 26 - 2095/3.0=4, 2107/4.0=4...(7) H GLN 49 + H ILE 67 OK 19 87 - 22 - 2095/3.0=3, 8608/3.6=3...(8) H ASN 68 + H ASP 46 OK 17 79 - 21 - 6893=5, 6540/4.6=3...(8) H ARG 44 + H ASP 46 OK 14 79 - 18 - 6538/4.6=12, 6527/3.6=3 H GLN 86 - H ILE 67 lone 5 70 - 8 - 2107/4.0=1, 2095/3.0=1 HD21 ASN 78 - H ILE 67 lone 4 77 - 5 - H GLN 49 - H ASP 46 lone 2 63 - 4 - H GLN 86 - H ASP 46 lone 2 48 - 3 - HE21 GLN 19 - H ILE 67 lone 2 63 - 2 - HD21 ASN 78 - H ASP 46 lone 1 54 - 1 - HE21 GLN 19 - H ASP 46 lone 1 43 - 2 - Peak 6887 from nnoeabs.peaks (7.68, 8.54, 117.57 ppm; 4.92 A): 6 out of 14 assignments used, quality = 0.91: * H VAL 69 + H ILE 67 OK 72 100 - 72 - 6924/4.7=23, 6922=20...(14) H LEU 51 + H ILE 67 OK 40 98 - 41 - 2030/3.6=11, 9404/3.0=8...(11) QD PHE 79 + H ILE 67 OK 20 100 - 20 - 2030/3.6=3, 6905/4.7=3...(6) H VAL 69 + H ASP 46 OK 17 79 - 21 - 6922=5, 4.6/6893=4...(7) H LYS 84 + H ILE 67 OK 15 85 - 17 - 2030/3.6=2, 3.6/6868=2...(6) H GLU 94 + H ILE 67 OK 12 63 - 18 - 3.6/6869=9, 3.6/6876=2...(4) HE3 TRP 16 - H ILE 67 lone 8 100 - 8 - 2030/3.6=2, 6905/4.7=1 H TYR 39 - H ILE 67 lone 7 81 - 9 - 6905/4.7=2, 2030/3.6=2 H LEU 51 - H ASP 46 lone 7 75 - 9 - 6627/3.6=2 QD PHE 79 - H ASP 46 lone 4 79 - 5 - H LYS 84 - H ASP 46 lone 3 61 - 5 - HE3 TRP 16 - H ASP 46 lone 2 79 - 3 - H TYR 39 - H ASP 46 lone 2 57 - 4 - 6472/3.6=1 H GLU 94 - H ASP 46 lone 1 43 - 3 - Peak 6888 from nnoeabs.peaks (7.59, 7.59, 117.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 68 + H ASN 68 OK 100 100 - 100 Peak 6889 from nnoeabs.peaks (3.99, 7.59, 117.20 ppm; 4.31 A): 3 out of 3 assignments used, quality = 0.81: * HA ALA 64 + H ASN 68 OK 71 100 - 71 - 9696=28, 2099/4.5=17...(12) HA ALA 93 + H ASN 68 OK 26 92 - 28 - 9696=6, 2099/4.5=6...(8) HA2 GLY 106 + H ASN 68 OK 10 96 - 10 - 2099/4.5=3, 6869/4.7=2 Peak 6890 from nnoeabs.peaks (4.55, 7.59, 117.20 ppm; 3.25 A): 2 out of 7 assignments used, quality = 0.75: HA ASN 68 + H ASN 68 OK 61 61 - 100 - 3.0=100 * HA ASP 65 + H ASN 68 OK 36 100 - 36 - 3.6/6891=8, 2008=8...(9) HA TRP 60 - H ASN 68 poor 9 63 - 15 - 3.0/6894=2, 8436/4.3=2 HA ILE 11 - H ASN 68 lone 8 88 - 9 - 6920/4.6=2, ~2147=1, 6871/4.7=1 HA ALA 45 - H ASN 68 poor 8 68 - 11 - 3.0/6540=4, 3.6/6893=2 HA TYR 39 - H ASN 68 lone 7 88 - 8 - 3.0/6905=1, 6920/4.6=1 HA ASP 18 - H ASN 68 lone 7 100 - 7 - 2008=2, 6920/4.6=1 Peak 6891 from nnoeabs.peaks (7.83, 7.59, 117.20 ppm; 4.02 A): 4 out of 4 assignments used, quality = 0.69: * H ARG 66 + H ASN 68 OK 48 100 - 48 - 4.6/6893=11, 3.6/6890=8...(12) HE22 GLN 49 + H ASN 68 OK 22 100 - 22 - 6872/4.7=3, 9731/4.5=3...(8) H THR 37 + H ASN 68 OK 14 98 - 14 - 6872/4.7=2, 9731/4.5=2...(5) H ALA 47 + H ASN 68 OK 12 84 - 14 - 4.6/6893=3, 4.6/9303=2...(6) Peak 6893 from nnoeabs.peaks (8.54, 7.59, 117.20 ppm; 3.21 A): 4 out of 6 assignments used, quality = 0.82: * H ILE 67 + H ASN 68 OK 65 100 - 65 - 4.7=33, 4.0/6895=11...(13) H GLU 56 + H ASN 68 OK 26 100 - 27 - 2088/3.6=5, 2100/4.5=4...(10) H ILE 28 + H ASN 68 OK 20 91 - 22 - 2088/3.6=2, 4.7/6906=2...(11) H ASP 46 + H ASN 68 OK 15 84 - 17 - 6886=4, 4.6/6540=2...(6) H VAL 14 - H ASN 68 lone 10 100 - 9 - 2088/3.6=1, 2108/4.3=1 H SER 9 - H ASN 68 lone 5 71 - 8 - 4.6/6906=2 Peak 6894 from nnoeabs.peaks (3.56, 7.59, 117.20 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: * HA ILE 67 + H ASN 68 OK 100 100 - 100 - 3.6=100 HA GLU 56 - H ASN 68 OK 32 94 - 34 - 3.0/6893=7, 2109/4.3=7...(7) HB3 TRP 60 - H ASN 68 OK 26 98 - 26 - 1890/3.0=4, 3.0/6900=4...(10) HA TRP 48 - H ASN 68 OK 25 94 - 26 - 9300=5, 3.0/9303=3...(10) HD2 PRO 43 - H ASN 68 lone 6 70 - 9 - 1.8/1210=3, 3.6/1218=2 HA THR 74 - H ASN 68 lone 6 94 - 6 - Peak 6895 from nnoeabs.peaks (1.81, 7.59, 117.20 ppm; 3.22 A): 3 out of 7 assignments used, quality = 0.79: * HB ILE 67 + H ASN 68 OK 70 100 - 70 - 4.5=36, 2.1/2115=16...(13) HB3 GLU 56 + H ASN 68 OK 19 91 - 21 - 2090/3.6=5, 1719/4.7=4...(5) HB VAL 29 + H ASN 68 OK 12 100 - 12 - 4.0/6906=3, 2090/3.6=2...(4) HB3 GLU 110 - H ASN 68 lone 7 95 - 7 - 2090/3.6=1, 2110/4.3=1 HB ILE 23 - H ASN 68 lone 5 59 - 9 - 2090/3.6=2, 2.1/6899=1...(4) HB3 GLN 86 - H ASN 68 lone 5 92 - 5 - HB VAL 76 - H ASN 68 lone 1 70 - 2 - Peak 6896 from nnoeabs.peaks (0.90, 7.59, 117.20 ppm; 3.18 A): 3 out of 6 assignments used, quality = 0.90: * QG2 ILE 67 + H ASN 68 OK 77 100 - 77 - 4.3=39, 2.1/6895=18...(16) QG1 VAL 69 + H ASN 68 OK 50 99 - 50 - 4.0/6924=12, 9763/3.0=8...(13) QG2 VAL 103 + H ASN 68 OK 13 100 - 13 - 10221/4.7=2, 2091/3.6=2...(4) HG3 LYS 52 - H ASN 68 poor 9 57 - 16 - 1.8/6899=3, 2.9/6897=3...(5) QG1 VAL 103 - H ASN 68 lone 7 79 - 9 - 2091/3.6=1, 10234/4.7=1 HD2 LYS 98 - H ASN 68 lone 4 71 - 5 - Peak 6897 from nnoeabs.peaks (1.25, 7.59, 117.20 ppm; 4.62 A): 3 out of 8 assignments used, quality = 0.94: * HG12 ILE 67 + H ASN 68 OK 85 100 - 85 - 3.0/6895=26, 2123=24...(14) HD2 LYS 52 + H ASN 68 OK 41 100 - 41 - 2092/3.6=7, 2112/4.3=7...(14) HG12 ILE 28 + H ASN 68 OK 29 90 - 32 - 2092/3.6=5, 767/4.7=4...(10) HG13 ILE 23 - H ASN 68 OK 19 93 - 20 - 2092/3.6=4, 2104/4.5=3...(6) HG2 LYS 58 - H ASN 68 OK 17 71 - 24 - 3.0/9760=3, 2112/4.3=3...(10) HB2 LEU 83 - H ASN 68 OK 16 99 - 16 - 2104/4.5=2, 2112/4.3=2...(7) HB3 LEU 15 - H ASN 68 poor 10 88 - 11 - 2092/3.6=2, 2112/4.3=2...(4) HB ILE 61 - H ASN 68 lone 8 85 - 10 - 2104/4.5=1, 2112/4.3=1...(4) Peak 6898 from nnoeabs.peaks (1.60, 7.59, 117.20 ppm; 3.83 A): 5 out of 17 assignments used, quality = 0.94: * HG13 ILE 67 + H ASN 68 OK 71 100 - 71 - 3.0/6895=20, 3.2/2115=17...(15) HB2 ARG 44 + H ASN 68 OK 36 88 - 42 - 1260=8, 1.8/1269=8...(11) HG2 ARG 44 + H ASN 68 OK 31 85 - 37 - 2.9/1260=7, 2.9/1269=6...(11) HG3 ARG 44 + H ASN 68 OK 30 82 - 37 - 2.9/1260=7, 2.9/1269=6...(11) HB2 LEU 70 + H ASN 68 OK 29 99 - 30 - 4.0/6939=11, 2204/3.6=7...(6) HB2 ARG 66 - H ASN 68 OK 28 99 - 29 - 3.9/6891=11, 4.7/6893=10...(5) HB ILE 28 - H ASN 68 OK 24 90 - 26 - 3.9/6893=4, 4.5/6906=4...(9) HB2 LEU 55 - H ASN 68 OK 22 100 - 22 - 1669/4.7=4, 4.6/6893=4...(6) HD2 LYS 58 - H ASN 68 OK 21 88 - 24 - 1.8/9760=3, 2131=2...(8) QB ALA 62 - H ASN 68 OK 12 90 - 13 - 9646/6891=3, 8392/9695=3...(4) HD3 LYS 31 - H ASN 68 OK 11 84 - 13 - 3.0/9760=2, 2131=1...(6) HD2 LYS 31 - H ASN 68 OK 11 84 - 13 - 3.0/9760=2, 2131=1...(6) HB3 LYS 13 - H ASN 68 OK 10 100 - 10 - 273/4.7=3, 4.6/6893=1 HG LEU 36 - H ASN 68 poor 9 73 - 12 - 2.1/6899=3, 9167/3.8=2...(4) HB2 GLN 50 - H ASN 68 poor 9 82 - 10 - 4.6/6905=3, 4.0/8320=1, 2131=1 HB ILE 11 - H ASN 68 poor 8 71 - 11 - 3.0/6890=2, 2097/3.6=1...(4) HG13 ILE 77 - H ASN 68 lone 3 85 - 4 - Peak 6899 from nnoeabs.peaks (0.80, 7.59, 117.20 ppm; 3.92 A): 3 out of 15 assignments used, quality = 0.94: * QD1 ILE 67 + H ASN 68 OK 80 100 - 80 - 2139=20, 3.2/6895=20...(19) QG2 VAL 69 + H ASN 68 OK 58 90 - 64 - 4.0/6924=18, 2.1/6896=13...(14) HG2 LYS 52 + H ASN 68 OK 32 99 - 33 - 2.9/6897=4, 2094/3.6=4...(11) QG2 ILE 28 - H ASN 68 OK 28 93 - 30 - 4.1/6906=4, 4.0/6893=4...(11) QD2 LEU 36 - H ASN 68 OK 24 99 - 24 - 9165/3.8=3, 9165/3.8=3...(10) QG2 ILE 23 - H ASN 68 OK 18 100 - 18 - 2094/3.6=2, 2114/4.3=2...(7) HB3 LEU 55 - H ASN 68 OK 17 73 - 24 - 4.6/6893=4, 1678/4.7=3...(7) QD1 ILE 11 - H ASN 68 OK 12 68 - 17 - 8058/3.6=3, 4.2/6890=2...(5) QG2 ILE 90 - H ASN 68 lone 8 92 - 9 - 6932/4.6=1 HB2 LYS 84 - H ASN 68 lone 4 63 - 7 - 4.0/6905=1 QD1 LEU 17 - H ASN 68 lone 3 68 - 5 - HG LEU 15 - H ASN 68 lone 3 57 - 6 - 3.0/6897=1 QG2 VAL 102 - H ASN 68 lone 2 61 - 3 - QG2 VAL 6 - H ASN 68 lone 1 63 - 2 - QD1 LEU 109 - H ASN 68 lone 1 57 - 2 - Peak 6900 from nnoeabs.peaks (4.51, 7.59, 117.20 ppm; 3.03 A): 1 out of 11 assignments used, quality = 1.00: * HA ASN 68 + H ASN 68 OK 100 100 - 100 - 3.0=100 HA ASP 65 - H ASN 68 OK 16 61 - 26 - 3.6/6891=7, 4.6/9695=5...(8) HA TRP 60 - H ASN 68 OK 15 100 - 15 - 1872/3.6=3, 3.0/6894=2 HA ALA 45 - H ASN 68 OK 11 100 - 11 - 3.0/6540=3, 3.6/6893=2 HA TYR 39 - H ASN 68 lone 7 96 - 7 - 3.0/6905=1 HA GLN 19 - H ASN 68 lone 5 98 - 5 - HA LYS 88 - H ASN 68 lone 5 99 - 5 - HA PRO 100 - H ASN 68 lone 4 99 - 4 - HA GLN 89 - H ASN 68 lone 4 100 - 3 - HA SER 4 - H ASN 68 lone 1 94 - 1 - HA SER 107 - H ASN 68 lone 1 81 - 1 - Peak 6901 from nnoeabs.peaks (3.00, 7.59, 117.20 ppm; 2.56 A): 2 out of 9 assignments used, quality = 0.86: * HB2 ASN 68 + H ASN 68 OK 62 100 - 62 - 3.8=30, 1.8/2159=10...(15) HB3 ASN 68 + H ASN 68 OK 62 100 - 62 - 3.8=30, 1.8/2159=10...(15) HD3 ARG 44 - H ASN 68 poor 9 70 - 13 - 3.5/1260=2, 3.5/1269=2...(5) HD2 ARG 44 - H ASN 68 poor 9 68 - 13 - 3.5/1260=2, 3.5/1269=2...(5) HE3 LYS 58 - H ASN 68 lone 8 100 - 9 - 8434/4.3=1, 9744/4.5=1 HB2 TRP 60 - H ASN 68 lone 5 61 - 8 - 1.8/6894=2, 3.0/6900=1...(4) HB2 PHE 99 - H ASN 68 lone 5 95 - 5 - ~2149=2 HB3 PHE 41 - H ASN 68 lone 1 87 - 1 - HB3 HIS 7 - H ASN 68 lone 0 59 - 1 - Peak 6902 from nnoeabs.peaks (3.00, 7.59, 117.20 ppm; 2.56 A): 2 out of 9 assignments used, quality = 0.86: HB2 ASN 68 + H ASN 68 OK 62 100 - 62 - 3.8=30, 1.8/2159=10...(15) * HB3 ASN 68 + H ASN 68 OK 62 100 - 62 - 3.8=30, 1.8/2159=10...(15) HD3 ARG 44 - H ASN 68 poor 9 70 - 13 - 3.5/1260=2, 3.5/1269=2...(5) HD2 ARG 44 - H ASN 68 poor 9 68 - 13 - 3.5/1260=2, 3.5/1269=2...(5) HE3 LYS 58 - H ASN 68 lone 8 100 - 9 - 8434/4.3=1, 9744/4.5=1 HB2 TRP 60 - H ASN 68 lone 5 61 - 8 - 1.8/6894=2, 3.0/6900=1...(4) HB2 PHE 99 - H ASN 68 lone 5 95 - 5 - ~2149=2 HB3 PHE 41 - H ASN 68 lone 1 87 - 1 - HB3 HIS 7 - H ASN 68 lone 0 59 - 1 - Peak 6904 from nnoeabs.peaks (7.99, 7.59, 117.20 ppm; 4.35 A): 2 out of 4 assignments used, quality = 0.89: * HD22 ASN 68 + H ASN 68 OK 87 100 - 87 - 5.7=45, 2145/3.0=27...(12) H GLY 32 + H ASN 68 OK 15 99 - 15 - 2145/3.0=3, 9102/4.5=2...(6) H GLN 96 - H ASN 68 lone 5 85 - 6 - 7200/6889=1, 2145/3.0=1 HD22 ASN 85 - H ASN 68 lone 3 93 - 4 - Peak 6905 from nnoeabs.peaks (7.68, 7.59, 117.20 ppm; 3.06 A): 2 out of 7 assignments used, quality = 0.60: * H VAL 69 + H ASN 68 OK 54 100 - 54 - 4.6=29, 6926/3.8=8...(9) H LEU 51 + H ASN 68 OK 14 98 - 14 - 9404/3.6=3, 2146/3.0=2...(4) QD PHE 79 - H ASN 68 lone 9 100 - 9 - 2146/3.0=1, 4.6/9994=1 H LYS 84 - H ASN 68 lone 5 85 - 6 - H TYR 39 - H ASN 68 lone 5 81 - 6 - 2146/3.0=1, 3.0/6890=1 H GLU 94 - H ASN 68 lone 4 63 - 6 - 3.6/6889=3 HE3 TRP 16 - H ASN 68 lone 3 100 - 3 - Peak 6906 from nnoeabs.peaks (8.17, 7.59, 117.20 ppm; 4.61 A): 5 out of 7 assignments used, quality = 0.94: * H LEU 70 + H ASN 68 OK 76 100 - 76 - 6939=28, 4.7/6924=20...(12) H VAL 29 + H ASN 68 OK 44 91 - 48 - 2096/3.6=8, 6374/4.5=7...(15) H PHE 10 + H ASN 68 OK 40 100 - 40 - 10471/3.0=7, 6934/4.6=7...(11) H PHE 79 + H ASN 68 OK 23 97 - 24 - 9994=5, 6934/4.6=4...(9) HE3 TRP 42 + H ASN 68 OK 11 99 - 11 - 2096/3.6=2, 10471/3.0=1...(4) H VAL 6 - H ASN 68 lone 4 73 - 5 - H HIS 111 - H ASN 68 lone 2 59 - 4 - 4.7/6895=2 Peak 6907 from nnoeabs.peaks (7.05, 7.05, 114.06 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 68 + HD21 ASN 68 OK 100 100 - 100 HE21 GLN 81 - HE21 GLN 81 OK 32 32 - 100 Peak 6908 from nnoeabs.peaks (7.59, 7.05, 114.06 ppm; 4.49 A): 3 out of 12 assignments used, quality = 0.94: * H ASN 68 + HD21 ASN 68 OK 90 100 - 90 - 5.7=50, 6904/1.7=32...(11) H ARG 44 + HD21 ASN 68 OK 28 100 - 28 - 6914/1.7=8, 10901/3.5=7...(4) HE21 GLN 19 + HD21 ASN 68 OK 10 63 - 16 - 1.7/9784=5, ~9785=5...(4) H GLN 49 - HD21 ASN 68 lone 6 87 - 7 - 6914/1.7=2, 2140/4.4=1 H ASN 68 - HE21 GLN 81 lone 3 48 - 6 - 9778=1 H GLN 86 - HD21 ASN 68 lone 3 70 - 4 - 6914/1.7=1 H GLN 86 - HE21 GLN 81 poor 3 27 - 10 - 7501/3.5=6, 5.0/10638=2 HD21 ASN 78 - HD21 ASN 68 lone 3 77 - 3 - H ARG 44 - HE21 GLN 81 lone 2 48 - 3 - 6530/5.9=1 H GLN 49 - HE21 GLN 81 lone 1 37 - 3 - HE21 GLN 19 - HE21 GLN 81 lone 1 24 - 3 - HD21 ASN 78 - HE21 GLN 81 lone 1 31 - 2 - Peak 6909 from nnoeabs.peaks (4.51, 7.05, 114.06 ppm; 4.17 A): 1 out of 22 assignments used, quality = 0.97: * HA ASN 68 + HD21 ASN 68 OK 97 100 - 97 - 4.4=82, 2145/1.7=31...(13) HA ASP 65 - HD21 ASN 68 OK 16 61 - 26 - 10463/1.7=7, 3.0/9771=4...(7) HA TRP 60 - HD21 ASN 68 OK 13 100 - 13 - 6915/1.7=3, 1871/3.5=2...(5) HA TYR 39 - HD21 ASN 68 OK 10 96 - 11 - 6915/1.7=2, ~9781=2, 3.0/9780=2 HA GLN 19 - HD21 ASN 68 lone 9 98 - 9 - 6915/1.7=2, 5.1/9784=2 HA LYS 88 - HD21 ASN 68 lone 7 99 - 7 - 6915/1.7=2, 3.0/9770=2, ~9775=1 HA PRO 100 - HD21 ASN 68 lone 6 99 - 6 - 6915/1.7=1 HA ALA 45 - HD21 ASN 68 lone 5 100 - 5 - 6900/5.7=1, 6915/1.7=1 HA GLN 89 - HD21 ASN 68 lone 4 100 - 4 - HA SER 4 - HD21 ASN 68 lone 3 94 - 3 - HA SER 107 - HD21 ASN 68 lone 3 81 - 4 - HA ASN 68 - HE21 GLN 81 lone 3 48 - 6 - HA GLN 19 - HE21 GLN 81 lone 2 45 - 5 - 513/1.7=1 HA TYR 39 - HE21 GLN 81 lone 2 44 - 4 - 1098/3.5=2 HA ASP 65 - HE21 GLN 81 lone 2 24 - 7 - 10466=1 HA PRO 100 - HE21 GLN 81 lone 1 47 - 3 - HA TRP 60 - HE21 GLN 81 lone 1 48 - 3 - HA ALA 45 - HE21 GLN 81 lone 1 48 - 2 - HA SER 4 - HE21 GLN 81 lone 1 41 - 2 - HA SER 107 - HE21 GLN 81 lone 1 33 - 2 - HA LYS 88 - HE21 GLN 81 lone 1 46 - 1 - HA GLN 89 - HE21 GLN 81 lone 1 48 - 1 - Peak 6910 from nnoeabs.peaks (3.00, 7.05, 114.06 ppm; 3.05 A): 2 out of 18 assignments used, quality = 0.98: * HB2 ASN 68 + HD21 ASN 68 OK 87 100 - 87 - 3.5=66, 6916/1.7=17...(12) HB3 ASN 68 + HD21 ASN 68 OK 87 100 - 87 - 3.5=66, 6916/1.7=17...(12) HE3 LYS 58 - HD21 ASN 68 lone 6 100 - 7 - 3.0/9770=1, 6916/1.7=1 HB2 PHE 99 - HD21 ASN 68 lone 6 95 - 7 - 2.7/5709=2, 5.8/9784=1 HB2 TRP 60 - HD21 ASN 68 lone 3 61 - 5 - 3.0/6909=1 HD3 ARG 44 - HD21 ASN 68 lone 3 70 - 4 - 6.0/6908=1 HD2 ARG 44 - HD21 ASN 68 lone 3 68 - 4 - 6.0/6908=1 HB3 ASN 68 - HE21 GLN 81 lone 2 48 - 3 - HB2 ASN 68 - HE21 GLN 81 lone 2 48 - 3 - HE3 LYS 58 - HE21 GLN 81 lone 2 48 - 3 - HB3 PHE 41 - HD21 ASN 68 lone 1 87 - 2 - HB2 PHE 99 - HE21 GLN 81 lone 1 42 - 3 - 2.7/5709=1 HB3 HIS 7 - HD21 ASN 68 lone 1 59 - 1 - HB3 PHE 41 - HE21 GLN 81 lone 0 37 - 1 - HB2 TRP 60 - HE21 GLN 81 lone 0 24 - 1 - HD3 ARG 44 - HE21 GLN 81 lone 0 27 - 1 - HD2 ARG 44 - HE21 GLN 81 lone 0 26 - 1 - HB3 HIS 7 - HE21 GLN 81 lone 0 23 - 0 - Peak 6911 from nnoeabs.peaks (3.00, 7.05, 114.06 ppm; 3.05 A): 2 out of 18 assignments used, quality = 0.98: HB2 ASN 68 + HD21 ASN 68 OK 87 100 - 87 - 3.5=66, 6916/1.7=17...(12) * HB3 ASN 68 + HD21 ASN 68 OK 87 100 - 87 - 3.5=66, 6916/1.7=17...(12) HE3 LYS 58 - HD21 ASN 68 lone 6 100 - 7 - 3.0/9770=1, 6916/1.7=1 HB2 PHE 99 - HD21 ASN 68 lone 6 95 - 7 - 2.7/5709=2, 5.8/9784=1 HB2 TRP 60 - HD21 ASN 68 lone 3 61 - 5 - 3.0/6909=1 HD3 ARG 44 - HD21 ASN 68 lone 3 70 - 4 - 6.0/6908=1 HD2 ARG 44 - HD21 ASN 68 lone 3 68 - 4 - 6.0/6908=1 HB3 ASN 68 - HE21 GLN 81 lone 2 48 - 3 - HB2 ASN 68 - HE21 GLN 81 lone 2 48 - 3 - HE3 LYS 58 - HE21 GLN 81 lone 2 48 - 3 - HB3 PHE 41 - HD21 ASN 68 lone 1 87 - 2 - HB2 PHE 99 - HE21 GLN 81 lone 1 42 - 3 - 2.7/5709=1 HB3 HIS 7 - HD21 ASN 68 lone 1 59 - 1 - HB3 PHE 41 - HE21 GLN 81 lone 0 37 - 1 - HB2 TRP 60 - HE21 GLN 81 lone 0 24 - 1 - HD3 ARG 44 - HE21 GLN 81 lone 0 27 - 1 - HD2 ARG 44 - HE21 GLN 81 lone 0 26 - 1 - HB3 HIS 7 - HE21 GLN 81 lone 0 23 - 0 - Peak 6912 from nnoeabs.peaks (7.99, 7.05, 114.06 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: * HD22 ASN 68 + HD21 ASN 68 OK 100 100 - 100 - 1.7=100 H GLY 32 - HD21 ASN 68 lone 4 99 - 4 - H GLN 96 - HD21 ASN 68 lone 1 85 - 1 - HD22 ASN 85 - HE21 GLN 81 lone 1 41 - 2 - 10013/3.5=2 HD22 ASN 68 - HE21 GLN 81 lone 1 48 - 2 - HD22 ASN 85 - HD21 ASN 68 lone 1 93 - 1 - H GLY 32 - HE21 GLN 81 lone 0 47 - 0 - H GLN 96 - HE21 GLN 81 lone 0 36 - 0 - Peak 6913 from nnoeabs.peaks (7.99, 7.99, 114.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 68 + HD22 ASN 68 OK 100 100 - 100 Peak 6914 from nnoeabs.peaks (7.59, 7.99, 114.06 ppm; 4.13 A): 2 out of 6 assignments used, quality = 0.87: * H ASN 68 + HD22 ASN 68 OK 83 100 - 83 - 5.7=39, 3.0/2145=24...(11) H ARG 44 + HD22 ASN 68 OK 23 100 - 23 - 6908/1.7=6, 10901/3.5=6...(4) HE21 GLN 19 - HD22 ASN 68 poor 9 63 - 14 - 1.7/9785=6, ~9784=3...(4) H GLN 49 - HD22 ASN 68 lone 5 87 - 6 - 6908/1.7=1 H GLN 86 - HD22 ASN 68 lone 3 70 - 5 - HD21 ASN 78 - HD22 ASN 68 lone 2 77 - 3 - Peak 6915 from nnoeabs.peaks (4.51, 7.99, 114.06 ppm; 3.98 A): 3 out of 11 assignments used, quality = 0.95: * HA ASN 68 + HD22 ASN 68 OK 93 100 - 93 - 4.4=71, 3.0/6904=21...(12) HA ASP 65 + HD22 ASN 68 OK 16 61 - 26 - 10463=8, 2009/3.5=3...(7) HA TRP 60 + HD22 ASN 68 OK 12 100 - 12 - 6909/1.7=2, 3.6/9785=2...(5) HA TYR 39 - HD22 ASN 68 lone 10 96 - 10 - 3.0/9781=3, 6909/1.7=2, ~9780=1 HA GLN 19 - HD22 ASN 68 lone 9 98 - 9 - 5.1/9785=2, 6909/1.7=2...(4) HA LYS 88 - HD22 ASN 68 lone 7 99 - 7 - 6909/1.7=1, 3.0/9775=1 HA PRO 100 - HD22 ASN 68 lone 5 99 - 5 - 6909/1.7=1 HA ALA 45 - HD22 ASN 68 lone 4 100 - 4 - 6900/5.7=1 HA GLN 89 - HD22 ASN 68 lone 4 100 - 3 - HA SER 4 - HD22 ASN 68 lone 3 94 - 3 - HA SER 107 - HD22 ASN 68 lone 2 81 - 2 - Peak 6916 from nnoeabs.peaks (3.00, 7.99, 114.06 ppm; 2.81 A): 2 out of 9 assignments used, quality = 0.95: * HB2 ASN 68 + HD22 ASN 68 OK 77 100 - 77 - 3.5=52, 6910/1.7=13...(10) HB3 ASN 68 + HD22 ASN 68 OK 77 100 - 77 - 3.5=52, 6910/1.7=13...(10) HB2 PHE 99 - HD22 ASN 68 lone 6 95 - 6 - 5.8/9785=1 HE3 LYS 58 - HD22 ASN 68 lone 5 100 - 5 - HB2 TRP 60 - HD22 ASN 68 lone 3 61 - 4 - 3.0/6915=1 HD3 ARG 44 - HD22 ASN 68 lone 2 70 - 3 - HD2 ARG 44 - HD22 ASN 68 lone 2 68 - 3 - HB3 PHE 41 - HD22 ASN 68 lone 1 87 - 1 - HB3 HIS 7 - HD22 ASN 68 lone 1 59 - 1 - Peak 6917 from nnoeabs.peaks (3.00, 7.99, 114.06 ppm; 2.81 A): 2 out of 9 assignments used, quality = 0.95: HB2 ASN 68 + HD22 ASN 68 OK 77 100 - 77 - 3.5=52, 6910/1.7=13...(10) * HB3 ASN 68 + HD22 ASN 68 OK 77 100 - 77 - 3.5=52, 6910/1.7=13...(10) HB2 PHE 99 - HD22 ASN 68 lone 6 95 - 6 - 5.8/9785=1 HE3 LYS 58 - HD22 ASN 68 lone 5 100 - 5 - HB2 TRP 60 - HD22 ASN 68 lone 3 61 - 4 - 3.0/6915=1 HD3 ARG 44 - HD22 ASN 68 lone 2 70 - 3 - HD2 ARG 44 - HD22 ASN 68 lone 2 68 - 3 - HB3 PHE 41 - HD22 ASN 68 lone 1 87 - 1 - HB3 HIS 7 - HD22 ASN 68 lone 1 59 - 1 - Peak 6918 from nnoeabs.peaks (7.05, 7.99, 114.06 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: * HD21 ASN 68 + HD22 ASN 68 OK 100 100 - 100 - 1.7=100 HE22 GLN 72 - HD22 ASN 68 OK 12 100 - 13 - 1.7/11263=7, ~9784=2, ~7012=1 QE PHE 99 - HD22 ASN 68 OK 11 100 - 11 - 2.2/9785=2, ~9784=2...(4) QD PHE 10 - HD22 ASN 68 lone 7 98 - 7 - HH2 TRP 48 - HD22 ASN 68 lone 4 90 - 4 - 2.4/9785=1 QE PHE 40 - HD22 ASN 68 lone 2 99 - 2 - HE21 GLN 81 - HD22 ASN 68 lone 1 79 - 2 - HZ PHE 40 - HD22 ASN 68 lone 0 68 - 0 - Peak 6919 from nnoeabs.peaks (7.68, 7.68, 117.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 69 + H VAL 69 OK 100 100 - 100 Peak 6920 from nnoeabs.peaks (4.55, 7.68, 117.25 ppm; 4.00 A): 5 out of 7 assignments used, quality = 0.86: HA ASN 68 + H VAL 69 OK 61 61 - 100 - 3.6=100 * HA ASP 65 + H VAL 69 OK 34 100 - 35 - 9800/4.0=7, 10464=6...(9) HA ILE 11 + H VAL 69 OK 25 88 - 29 - 9800/4.0=8, 3.0/6935=7...(7) HA ASP 18 + H VAL 69 OK 15 100 - 14 - 10464=3, 9800/4.0=2...(6) HA TYR 39 + H VAL 69 OK 14 88 - 15 - 1095=3, 9800/4.0=2...(7) HA TRP 60 - H VAL 69 lone 6 63 - 9 - 6890/4.6=2, 9801/4.0=1 HA ALA 45 - H VAL 69 lone 5 68 - 7 - 3.6/6922=2, 6890/4.6=1 Peak 6921 from nnoeabs.peaks (3.46, 7.68, 117.25 ppm; 4.31 A): 5 out of 6 assignments used, quality = 0.89: HA LEU 51 + H VAL 69 OK 59 98 - 61 - 8454/4.0=12, 8455/4.0=12...(13) * HA ARG 66 + H VAL 69 OK 49 100 - 49 - 2030=13, 8454/4.0=11...(10) HA GLN 49 + H VAL 69 OK 24 100 - 24 - 3.0/6924=4, 8455/4.0=3...(7) HA ALA 95 + H VAL 69 OK 22 95 - 23 - 10133=5, 2.1/10129=3...(7) HB3 TRP 80 + H VAL 69 OK 11 96 - 11 - 3.6/7160=2, 3.0/10006=1...(4) HB2 SER 38 - H VAL 69 lone 7 75 - 10 - 1.8/1094=1, 1089=1 Peak 6922 from nnoeabs.peaks (8.54, 7.68, 117.25 ppm; 4.75 A): 6 out of 6 assignments used, quality = 0.90: * H ILE 67 + H VAL 69 OK 68 100 - 68 - 4.7/6924=21, 6887=15...(14) H ILE 28 + H VAL 69 OK 31 91 - 34 - 6364/4.7=5, 6893/4.6=5...(11) H GLU 56 + H VAL 69 OK 28 100 - 28 - 6893/4.6=6, 4.7/9810=5...(12) H ASP 46 + H VAL 69 OK 16 84 - 19 - 6887=4, 6893/4.6=3...(7) H VAL 14 + H VAL 69 OK 14 100 - 14 - 4.0/8816=3, 6893/4.6=2 H SER 9 + H VAL 69 OK 13 71 - 18 - 4.6/6934=7, 6066/4.7=2...(4) Peak 6924 from nnoeabs.peaks (7.59, 7.68, 117.25 ppm; 3.13 A): 2 out of 6 assignments used, quality = 0.63: * H ASN 68 + H VAL 69 OK 57 100 - 57 - 4.6=31, 3.8/6927=8...(10) H ARG 44 + H VAL 69 OK 15 100 - 16 - 6530/3.0=3, 2140/3.6=3...(5) H GLN 49 - H VAL 69 poor 9 87 - 10 - 3.6/9301=2, 3.0/6921=2...(4) HE21 GLN 19 - H VAL 69 lone 2 63 - 3 - H GLN 86 - H VAL 69 lone 2 70 - 3 - HD21 ASN 78 - H VAL 69 lone 2 77 - 2 - Peak 6925 from nnoeabs.peaks (4.51, 7.68, 117.25 ppm; 3.71 A): 1 out of 11 assignments used, quality = 1.00: * HA ASN 68 + H VAL 69 OK 100 100 - 100 - 3.6=100 HA ASP 65 - H VAL 69 OK 13 61 - 22 - 9801/4.0=3, 2008/4.6=3...(7) HA TYR 39 - H VAL 69 OK 12 96 - 13 - 1095=2, 3.0/1102=1...(4) HA TRP 60 - H VAL 69 OK 11 100 - 11 - 6900/4.6=2, 6940/4.7=1...(4) HA PRO 100 - H VAL 69 lone 7 99 - 7 - HA GLN 19 - H VAL 69 lone 7 98 - 7 - 4.7/10464=1 HA ALA 45 - H VAL 69 lone 7 100 - 7 - 3.6/6922=2, 6900/4.6=1 HA GLN 89 - H VAL 69 lone 5 100 - 5 - HA LYS 88 - H VAL 69 lone 4 99 - 4 - HA SER 107 - H VAL 69 lone 4 81 - 4 - 3.0/6930=1 HA SER 4 - H VAL 69 lone 3 94 - 3 - Peak 6926 from nnoeabs.peaks (3.00, 7.68, 117.25 ppm; 2.98 A): 2 out of 9 assignments used, quality = 0.86: * HB2 ASN 68 + H VAL 69 OK 63 100 - 63 - 4.4=32, 1.8/2157=11...(12) HB3 ASN 68 + H VAL 69 OK 63 100 - 63 - 4.4=32, 1.8/2157=11...(12) HB2 PHE 99 - H VAL 69 lone 9 95 - 10 - 2.7/10846=3, 4.5/6928=1 HE3 LYS 58 - H VAL 69 lone 7 100 - 7 - 9805/4.0=1, 9804/4.0=1 HD3 ARG 44 - H VAL 69 lone 4 70 - 5 - 6.0/6924=1 HD2 ARG 44 - H VAL 69 lone 3 68 - 5 - 6.0/6924=1 HB2 TRP 60 - H VAL 69 lone 3 61 - 5 - 1880/3.6=1, 3.0/6925=1 HB3 PHE 41 - H VAL 69 lone 1 87 - 1 - HB3 HIS 7 - H VAL 69 lone 0 59 - 1 - Peak 6927 from nnoeabs.peaks (3.00, 7.68, 117.25 ppm; 2.98 A): 2 out of 9 assignments used, quality = 0.86: HB2 ASN 68 + H VAL 69 OK 63 100 - 63 - 4.4=32, 1.8/2157=11...(12) * HB3 ASN 68 + H VAL 69 OK 63 100 - 63 - 4.4=32, 1.8/2157=11...(12) HB2 PHE 99 - H VAL 69 lone 9 95 - 10 - 2.7/10846=3, 4.5/6928=1 HE3 LYS 58 - H VAL 69 lone 7 100 - 7 - 9805/4.0=1, 9804/4.0=1 HD3 ARG 44 - H VAL 69 lone 4 70 - 5 - 6.0/6924=1 HD2 ARG 44 - H VAL 69 lone 3 68 - 5 - 6.0/6924=1 HB2 TRP 60 - H VAL 69 lone 3 61 - 5 - 1880/3.6=1, 3.0/6925=1 HB3 PHE 41 - H VAL 69 lone 1 87 - 1 - HB3 HIS 7 - H VAL 69 lone 0 59 - 1 - Peak 6928 from nnoeabs.peaks (7.05, 7.68, 117.25 ppm; 4.63 A): 4 out of 8 assignments used, quality = 0.97: * HD21 ASN 68 + H VAL 69 OK 75 100 - 75 - 3.5/6927=17, 3.5/6927=17...(10) HE22 GLN 72 + H VAL 69 OK 54 100 - 54 - 9876/3.0=15, 9870/4.0=11...(11) QD PHE 10 + H VAL 69 OK 53 98 - 54 - 8459/4.0=10, 9793/4.0=8...(13) QE PHE 99 + H VAL 69 OK 42 100 - 42 - 2.2/10846=7, 10847=5...(13) QE PHE 40 - H VAL 69 OK 25 99 - 26 - 2.2/10748=3, 10847=3...(9) HH2 TRP 48 - H VAL 69 OK 18 90 - 20 - 9793/4.0=3, 10828/9839=2...(8) HZ PHE 40 - H VAL 69 OK 11 68 - 16 - 3.8/10748=3, 2.2/10847=2...(4) HE21 GLN 81 - H VAL 69 poor 10 79 - 12 - 9777/3.0=2, 5.9/6930=2...(5) Peak 6930 from nnoeabs.peaks (3.86, 7.68, 117.25 ppm; 3.30 A): 1 out of 9 assignments used, quality = 1.00: * HA VAL 69 + H VAL 69 OK 100 100 - 100 - 3.0=100 HA GLU 94 - H VAL 69 OK 22 99 - 22 - 2183/4.0=3, 2189/4.0=3...(9) HA GLN 81 - H VAL 69 OK 15 100 - 15 - 2189/4.0=2, 2183/4.0=2...(6) HD3 PRO 43 - H VAL 69 OK 12 100 - 12 - 6942/4.7=2, 1210/4.6=1...(6) HB3 SER 107 - H VAL 69 lone 6 97 - 6 - HA3 GLY 32 - H VAL 69 lone 4 81 - 6 - 6942/4.7=1 HB2 SER 107 - H VAL 69 lone 4 81 - 4 - HA ILE 61 - H VAL 69 lone 3 65 - 5 - HB3 SER 4 - H VAL 69 lone 3 100 - 3 - Peak 6931 from nnoeabs.peaks (1.97, 7.68, 117.25 ppm; 3.10 A): 8 out of 18 assignments used, quality = 0.92: * HB VAL 69 + H VAL 69 OK 73 100 - 73 - 4.0=48, 2.1/2188=17...(7) HB3 LEU 70 + H VAL 69 OK 26 88 - 30 - 4.0/6941=8, 4.6/6957=5...(7) HB2 GLN 72 + H VAL 69 OK 21 92 - 23 - 2173/3.0=4, ~2174=3...(10) HB2 GLU 94 + H VAL 69 OK 17 99 - 17 - 3.0/6930=3, 2173/3.0=3...(9) HB2 GLN 27 + H VAL 69 OK 15 100 - 15 - 2176=3, 1.8/2176=2...(6) HB3 GLN 27 + H VAL 69 OK 15 100 - 15 - 2176=3, 1.8/2176=2...(6) HB ILE 90 + H VAL 69 OK 11 96 - 11 - 2.1/6932=2, 2173/3.0=2 HG13 ILE 90 + H VAL 69 OK 10 94 - 11 - 3.2/6932=1, 2168/3.0=1, ~9811=1 HB2 LYS 31 - H VAL 69 lone 5 100 - 5 - HG2 PRO 100 - H VAL 69 lone 4 99 - 4 - HG3 PRO 100 - H VAL 69 lone 4 99 - 4 - HB3 PRO 100 - H VAL 69 lone 4 88 - 4 - HB2 GLU 54 - H VAL 69 lone 4 96 - 4 - HB3 GLN 19 - H VAL 69 lone 3 99 - 3 - HB3 GLU 101 - H VAL 69 lone 3 85 - 3 - HB3 GLN 89 - H VAL 69 lone 2 94 - 2 - HB VAL 6 - H VAL 69 lone 2 90 - 2 - HB3 GLU 63 - H VAL 69 lone 2 79 - 2 - Peak 6932 from nnoeabs.peaks (0.78, 7.68, 117.25 ppm; 3.38 A): 3 out of 12 assignments used, quality = 0.93: * QG2 VAL 69 + H VAL 69 OK 87 100 - 87 - 4.0=59, 2.1/2188=19...(15) QD1 ILE 67 + H VAL 69 OK 33 90 - 37 - 3.1/6933=7, 2139/4.6=6...(13) HG2 LYS 52 + H VAL 69 OK 24 97 - 24 - 4.9/6637=2, 2169/3.0=2...(11) QD1 ILE 11 - H VAL 69 OK 21 98 - 21 - 4.9/6935=3, 4.2/6920=2...(8) HB3 LEU 55 - H VAL 69 OK 17 99 - 17 - 3.1/9810=3, 2169/3.0=2...(5) QG2 ILE 28 - H VAL 69 OK 17 100 - 17 - 4.1/6934=3, 4.0/6922=2...(5) QG2 ILE 90 - H VAL 69 OK 16 100 - 16 - 2169/3.0=2, 2.1/6931=2...(5) QD2 LEU 36 - H VAL 69 OK 15 99 - 15 - 9165/4.4=2, 9165/4.4=2...(6) QG1 VAL 29 - H VAL 69 OK 12 82 - 14 - 4.0/6934=3, 4.2/6935=3...(5) QG2 ILE 23 - H VAL 69 poor 9 87 - 11 - 3.3/8907=1, 4.4/6935=1 QD1 ILE 23 - H VAL 69 poor 9 85 - 10 - 8907=1, 8908/4.7=1 QD2 LEU 109 - H VAL 69 lone 3 85 - 4 - Peak 6933 from nnoeabs.peaks (0.89, 7.68, 117.25 ppm; 2.88 A): 3 out of 6 assignments used, quality = 0.84: * QG1 VAL 69 + H VAL 69 OK 70 100 - 70 - 4.0=37, 2189/3.0=13...(11) QG2 ILE 67 + H VAL 69 OK 36 99 - 37 - 4.3/6924=8, 9763/3.6=6...(11) QD1 LEU 51 + H VAL 69 OK 17 68 - 25 - 2.1/1474=4, 3.9/6921=4...(10) QG2 VAL 103 - H VAL 69 lone 10 100 - 10 - 2170/3.0=2, 9763/3.6=1 HD2 LYS 98 - H VAL 69 lone 8 85 - 9 - 2170/3.0=1, 1.8/10700=1 QG1 VAL 103 - H VAL 69 lone 6 91 - 7 - 2170/3.0=1 Peak 6934 from nnoeabs.peaks (8.17, 7.68, 117.25 ppm; 3.23 A): 4 out of 7 assignments used, quality = 0.84: * H LEU 70 + H VAL 69 OK 64 100 - 64 - 4.7=34, 4.2/2188=9...(12) H PHE 10 + H VAL 69 OK 32 100 - 32 - 2193/4.0=6, 2187/4.0=5...(10) H VAL 29 + H VAL 69 OK 20 91 - 22 - 9068/3.0=2, 2187/4.0=2...(9) H PHE 79 + H VAL 69 OK 17 97 - 18 - 7147=3, 3.0/2497=2...(9) HE3 TRP 42 - H VAL 69 lone 6 99 - 6 - H VAL 6 - H VAL 69 lone 3 73 - 4 - H HIS 111 - H VAL 69 lone 1 59 - 1 - Peak 6935 from nnoeabs.peaks (8.94, 7.68, 117.25 ppm; 4.43 A): 4 out of 4 assignments used, quality = 0.90: * H ASN 71 + H VAL 69 OK 72 100 - 72 - 6957=25, 2147/3.6=16...(11) H ILE 11 + H VAL 69 OK 40 81 - 49 - 9796/4.0=11, 8461/4.0=8...(10) H GLY 30 + H VAL 69 OK 31 100 - 31 - 6952/4.7=7, 9790/3.0=6...(7) H ALA 24 + H VAL 69 OK 14 92 - 15 - 8461/4.0=3, 2147/3.6=2...(5) Peak 6936 from nnoeabs.peaks (8.17, 8.17, 121.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 70 + H LEU 70 OK 100 100 - 100 Peak 6938 from nnoeabs.peaks (3.56, 8.17, 121.05 ppm; 3.65 A): 6 out of 6 assignments used, quality = 0.91: * HA ILE 67 + H LEU 70 OK 68 100 - 68 - 2096=19, 3.6/6939=11...(19) HA TRP 48 + H LEU 70 OK 45 94 - 48 - 9328/4.4=13, 6.4/9830=8...(14) HA THR 74 + H LEU 70 OK 24 94 - 25 - 4.4/9897=6, 8502/9830=5...(8) HA GLU 56 + H LEU 70 OK 16 94 - 18 - 2204/4.0=3, 2213/4.0=2...(7) HD2 PRO 43 + H LEU 70 OK 12 70 - 17 - 1.8/6942=4, 3.6/11283=3...(6) HB3 TRP 60 + H LEU 70 OK 11 98 - 11 - 6955/4.6=1, 1.8/9824=1...(5) Peak 6939 from nnoeabs.peaks (7.59, 8.17, 121.05 ppm; 4.29 A): 3 out of 6 assignments used, quality = 0.80: * H ASN 68 + H LEU 70 OK 67 100 - 67 - 6924/4.7=18, 6906=15...(12) H ARG 44 + H LEU 70 OK 26 100 - 26 - 6530/3.6=5, 6924/4.7=5...(9) H GLN 49 + H LEU 70 OK 16 87 - 18 - 3.6/6938=8, 4.6/10479=4 HD21 ASN 78 - H LEU 70 lone 6 77 - 8 - 3.5/2484=2, 3.5/2492=1...(4) HE21 GLN 19 - H LEU 70 lone 2 63 - 4 - 5.1/6940=1 H GLN 86 - H LEU 70 lone 2 70 - 3 - Peak 6940 from nnoeabs.peaks (4.51, 8.17, 121.05 ppm; 6.00 A): 4 out of 11 assignments used, quality = 0.91: * HA ASN 68 + H LEU 70 OK 81 100 - 81 - 3.0/6939=27, 3.6/6941=23...(12) HA TRP 60 + H LEU 70 OK 27 100 - 27 - 6956/4.6=6, 3.0/6938=3...(10) HA PRO 100 + H LEU 70 OK 20 99 - 20 - 6956/4.6=5, 10172/6953=4...(5) HA GLN 19 + H LEU 70 OK 19 98 - 19 - 6956/4.6=5, 3142/9263=3...(4) HA ASP 65 - H LEU 70 OK 18 61 - 30 - 9801/4.2=7, 9800/4.2=6...(8) HA ALA 45 - H LEU 70 OK 17 100 - 17 - 4.9/9262=5, 3.6/9738=3...(4) HA TYR 39 - H LEU 70 OK 15 96 - 15 - 1095/4.7=4, 9801/4.2=2...(5) HA GLN 89 - H LEU 70 OK 11 100 - 11 - 6956/4.6=2, 6925/4.7=1 HA LYS 88 - H LEU 70 OK 11 99 - 11 - 6956/4.6=2 HA SER 107 - H LEU 70 lone 7 81 - 9 - 3.0/6942=2, 3.0/6942=1 HA SER 4 - H LEU 70 lone 6 94 - 6 - Peak 6941 from nnoeabs.peaks (7.68, 8.17, 121.05 ppm; 3.13 A): 3 out of 7 assignments used, quality = 0.76: * H VAL 69 + H LEU 70 OK 61 100 - 61 - 4.7=31, 2188/4.2=8...(12) H LEU 51 + H LEU 70 OK 27 98 - 27 - 2182/4.2=4, 2188/4.2=4...(9) QD PHE 79 + H LEU 70 OK 18 100 - 18 - 2.4/2502=2, 2.4/2511=2...(10) H LYS 84 - H LEU 70 lone 7 85 - 9 - 2166/3.6=1, 2182/4.2=1 HE3 TRP 16 - H LEU 70 lone 7 100 - 7 - H GLU 94 - H LEU 70 lone 5 63 - 8 - 7180/3.6=2, 3.0/6942=2 H TYR 39 - H LEU 70 lone 5 81 - 6 - Peak 6942 from nnoeabs.peaks (3.86, 8.17, 121.05 ppm; 4.04 A): 1 out of 9 assignments used, quality = 1.00: * HA VAL 69 + H LEU 70 OK 100 100 - 100 - 3.6=100 HD3 PRO 43 - H LEU 70 OK 23 100 - 23 - 3.6/11283=4, 1.8/6938=3...(12) HA3 GLY 32 - H LEU 70 OK 18 81 - 23 - 3.6/11215=7, 3.0/10813=7...(4) HA GLU 94 - H LEU 70 OK 18 99 - 18 - 2183/4.2=4, 2189/4.2=4...(6) HA GLN 81 - H LEU 70 OK 14 100 - 14 - 2189/4.2=3, 2183/4.2=3...(5) HB3 SER 107 - H LEU 70 lone 7 97 - 7 - HB2 SER 107 - H LEU 70 lone 4 81 - 5 - HB3 SER 4 - H LEU 70 lone 4 100 - 3 - HA ILE 61 - H LEU 70 lone 3 65 - 4 - Peak 6943 from nnoeabs.peaks (1.97, 8.17, 121.05 ppm; 3.12 A): 2 out of 18 assignments used, quality = 0.91: HB3 LEU 70 + H LEU 70 OK 72 88 - 82 - 4.0=48, 3.1/6950=21...(16) * HB VAL 69 + H LEU 70 OK 68 100 - 68 - 4.4=35, 2.1/2193=13...(13) HB2 GLN 27 - H LEU 70 OK 18 100 - 18 - 2181=2, 4.6/6364=2...(6) HB3 GLN 27 - H LEU 70 OK 18 100 - 18 - 2181=2, 4.6/6364=2...(6) HB2 GLN 72 - H LEU 70 OK 18 92 - 19 - 4.0/6953=7, 4.6/10479=4...(6) HB ILE 90 - H LEU 70 OK 16 96 - 16 - 2.1/766=2, 2219/4.4=2...(5) HB2 LYS 31 - H LEU 70 OK 16 100 - 16 - 4.6/10813=3, 3.0/6949=2 HG13 ILE 90 - H LEU 70 OK 15 94 - 16 - 2197/3.0=1, 3.2/766=1...(4) HB2 GLU 94 - H LEU 70 lone 9 99 - 10 - 2173/3.6=2, 3.0/6942=2...(4) HB2 GLU 54 - H LEU 70 lone 6 96 - 6 - 4.6/7119=1 HB3 GLU 101 - H LEU 70 lone 5 85 - 6 - 4.1/6953=2 HB3 GLU 63 - H LEU 70 lone 5 79 - 6 - HG2 PRO 100 - H LEU 70 lone 4 99 - 4 - HG3 PRO 100 - H LEU 70 lone 4 99 - 4 - HB3 PRO 100 - H LEU 70 lone 3 88 - 3 - HB3 GLN 19 - H LEU 70 lone 3 99 - 3 - HB VAL 6 - H LEU 70 lone 3 90 - 3 - HB3 GLN 89 - H LEU 70 lone 2 94 - 3 - Peak 6944 from nnoeabs.peaks (0.78, 8.17, 121.05 ppm; 3.40 A): 3 out of 12 assignments used, quality = 0.96: * QG2 VAL 69 + H LEU 70 OK 86 100 - 86 - 4.2=52, 8577/4.4=16...(15) QD1 ILE 67 + H LEU 70 OK 49 90 - 54 - 10468/4.4=11, 4.2/2096=8...(20) HG2 LYS 52 + H LEU 70 OK 46 97 - 47 - 9413/4.4=12, 10432/4.4=7...(16) QD1 ILE 11 - H LEU 70 OK 45 98 - 46 - 8935/4.4=7, 2.1/6949=6...(14) QG2 ILE 28 - H LEU 70 OK 41 100 - 41 - 766=6, 2.1/758=4...(14) HB3 LEU 55 - H LEU 70 OK 39 99 - 40 - 3.1/6951=9, 1676/4.4=5...(17) QG1 VAL 29 - H LEU 70 OK 32 82 - 39 - 809=8, 2.1/803=6...(10) QG2 ILE 90 - H LEU 70 OK 22 100 - 22 - 766=3, 2.1/6943=2...(5) QD1 ILE 23 - H LEU 70 OK 19 85 - 23 - 8935/4.4=5, 10837/3.0=3...(5) QD2 LEU 36 - H LEU 70 OK 18 99 - 19 - 2169/3.6=1, 2191/4.2=1...(6) QG2 ILE 23 - H LEU 70 OK 15 87 - 17 - 766=2, 4.4/6952=2...(4) QD2 LEU 109 - H LEU 70 lone 5 85 - 6 - Peak 6945 from nnoeabs.peaks (0.89, 8.17, 121.05 ppm; 3.27 A): 2 out of 6 assignments used, quality = 0.92: * QG1 VAL 69 + H LEU 70 OK 82 100 - 82 - 4.2=46, 2189/3.6=14...(18) QG2 ILE 67 + H LEU 70 OK 57 99 - 57 - 3.2/2096=9, 4.3/6939=7...(17) QD1 LEU 51 - H LEU 70 OK 23 68 - 34 - ~10425=7, 10428/4.4=6...(12) QG2 VAL 103 - H LEU 70 OK 19 100 - 19 - 10720/5.0=2, 3.9/10479=2...(9) QG1 VAL 103 - H LEU 70 OK 13 91 - 14 - 3.9/10479=2, 10720/5.0=1...(5) HD2 LYS 98 - H LEU 70 lone 7 85 - 8 - 2170/3.6=1, 2186/4.2=1 Peak 6946 from nnoeabs.peaks (3.95, 8.17, 121.05 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 70 + H LEU 70 OK 100 100 - 100 - 3.0=100 HB THR 33 - H LEU 70 OK 43 100 - 43 - 2.1/11214=8, 3.0/8226=6...(13) HA3 GLY 30 - H LEU 70 OK 22 79 - 28 - 2.9/6952=6, 2206/4.0=3...(11) Peak 6947 from nnoeabs.peaks (1.61, 8.17, 121.05 ppm; 3.36 A): 3 out of 17 assignments used, quality = 0.95: * HB2 LEU 70 + H LEU 70 OK 88 100 - 88 - 4.0=59, 3.1/6950=24...(15) HG13 ILE 67 + H LEU 70 OK 39 99 - 39 - 4.0/2096=8, 3.2/6945=7...(14) HB2 LEU 55 + H LEU 70 OK 36 100 - 36 - 3.1/6951=9, 1667/4.4=5...(15) HB ILE 28 - H LEU 70 OK 36 97 - 37 - 758=5, 2.1/766=4...(12) HB ILE 11 - H LEU 70 OK 28 85 - 33 - 2.9/6949=5, 2.1/8737=5...(13) HD2 LYS 31 - H LEU 70 OK 16 94 - 17 - 3.0/6949=2, 2196/3.0=2...(8) HD3 LYS 31 - H LEU 70 OK 16 94 - 17 - 3.0/6949=2, 2196/3.0=2...(8) HB2 ARG 66 - H LEU 70 OK 14 95 - 15 - 9705/4.4=2, 4.7/9738=2...(6) HB3 PRO 43 - H LEU 70 OK 11 68 - 16 - 3.7/6939=3, 3.0/6942=3...(5) HD2 LYS 58 - H LEU 70 lone 9 96 - 9 - HB2 ARG 44 - H LEU 70 lone 9 96 - 9 - 3.9/6939=3 HB2 GLN 50 - H LEU 70 lone 8 93 - 9 - 4.6/6941=3 HG13 ILE 77 - H LEU 70 lone 7 71 - 10 - 2.1/9968=3, ~8466=2 HB3 LYS 13 - H LEU 70 lone 5 100 - 5 - HG2 ARG 44 - H LEU 70 lone 5 71 - 6 - 5.1/6939=2 HG3 ARG 44 - H LEU 70 lone 4 68 - 6 - 5.1/6939=2 QB ALA 62 - H LEU 70 lone 3 77 - 4 - Peak 6948 from nnoeabs.peaks (1.95, 8.17, 121.05 ppm; 2.94 A): 7 out of 17 assignments used, quality = 0.94: * HB3 LEU 70 + H LEU 70 OK 75 100 - 76 - 4.0=40, 3.1/6950=18...(16) HB VAL 69 + H LEU 70 OK 54 88 - 62 - 4.4=29, 2.1/2193=11...(13) HG13 ILE 90 + H LEU 70 OK 14 100 - 14 - 2197/3.0=1, 3.2/766=1 HB2 GLN 27 + H LEU 70 OK 12 84 - 15 - 4.6/6364=2, 2181=2...(4) HB3 GLN 27 + H LEU 70 OK 12 79 - 15 - 4.6/6364=2, 1.8/2181=2...(4) HG3 PRO 43 + H LEU 70 OK 11 88 - 13 - 2.3/6942=2, 4.8/6939=2...(5) HB2 LYS 31 + H LEU 70 OK 11 77 - 14 - 4.6/10813=2, 3.0/6949=2 HB ILE 90 - H LEU 70 poor 8 61 - 14 - 2.1/766=2, 2219/4.4=2...(4) HB3 GLU 63 - H LEU 70 lone 6 100 - 6 - HB2 GLU 94 - H LEU 70 lone 5 75 - 7 - 2168/3.6=1, 3.0/6942=1 HB2 GLU 54 - H LEU 70 lone 5 99 - 5 - 4.6/7119=1 HB3 GLU 101 - H LEU 70 lone 5 100 - 5 - 4.1/6953=2 HB2 GLU 56 - H LEU 70 lone 5 68 - 7 - 3.0/6938=2 HG3 PRO 100 - H LEU 70 lone 3 98 - 3 - HG2 PRO 100 - H LEU 70 lone 3 98 - 3 - HB3 GLN 89 - H LEU 70 lone 2 100 - 2 - HB3 GLN 19 - H LEU 70 lone 2 75 - 2 - Peak 6949 from nnoeabs.peaks (1.43, 8.17, 121.05 ppm; 3.14 A): 5 out of 10 assignments used, quality = 0.94: * HG LEU 70 + H LEU 70 OK 79 100 - 79 - 2.1/6950=27, 5.0=25...(16) HG13 ILE 11 + H LEU 70 OK 33 100 - 33 - 2198/3.0=3, 3.2/8737=3...(13) HB3 LYS 52 + H LEU 70 OK 26 73 - 36 - 9411/4.4=6, ~8466=4...(15) QB ALA 47 + H LEU 70 OK 24 100 - 24 - 9282=4, 2.9/9263=3...(9) HG2 LYS 31 + H LEU 70 OK 18 100 - 18 - 2198/3.0=2, 858/4.0=2...(8) HB2 LEU 36 - H LEU 70 lone 7 75 - 9 - HB ILE 77 - H LEU 70 lone 6 70 - 9 - 3.2/9968=2 QB ALA 57 - H LEU 70 lone 6 97 - 6 - HG3 LYS 58 - H LEU 70 lone 3 59 - 4 - HB2 LYS 88 - H LEU 70 lone 3 65 - 4 - Peak 6950 from nnoeabs.peaks (-0.14, 8.17, 121.05 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.93: * QD2 LEU 70 + H LEU 70 OK 93 100 - 93 - 4.4=51, 2199/3.0=30...(21) Peak 6951 from nnoeabs.peaks (0.42, 8.17, 121.05 ppm; 3.18 A): 3 out of 3 assignments used, quality = 0.94: * QD1 LEU 70 + H LEU 70 OK 85 100 - 85 - 4.4=38, 2.1/6950=28...(16) QD1 LEU 55 + H LEU 70 OK 51 99 - 51 - 9487=7, 2200/3.0=7...(17) QD2 LEU 15 + H LEU 70 OK 18 93 - 19 - 2200/3.0=3, 2211/4.0=2...(9) Peak 6952 from nnoeabs.peaks (8.94, 8.17, 121.05 ppm; 3.29 A): 4 out of 4 assignments used, quality = 0.92: * H ASN 71 + H LEU 70 OK 75 100 - 75 - 4.6=36, 4.9/6950=13...(20) H GLY 30 + H LEU 70 OK 39 100 - 39 - 2201/3.0=4, 2.9/6946=3...(15) H ILE 11 + H LEU 70 OK 37 81 - 47 - 9796/4.2=5, 6080=5...(20) H ALA 24 + H LEU 70 OK 14 92 - 15 - 2201/3.0=2, 2237/4.4=1...(8) Peak 6953 from nnoeabs.peaks (7.77, 8.17, 121.05 ppm; 4.28 A): 3 out of 3 assignments used, quality = 0.84: * H GLN 72 + H LEU 70 OK 71 100 - 71 - 6988=19, 2172/3.6=19...(13) HD22 ASN 71 + H LEU 70 OK 31 90 - 35 - 6971/4.6=10, 3.5/9825=6...(7) H VAL 102 + H LEU 70 OK 21 100 - 21 - 2172/3.6=5, 6971/4.6=4...(9) Peak 6954 from nnoeabs.peaks (8.94, 8.94, 120.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + H ASN 71 OK 100 100 - 100 Peak 6955 from nnoeabs.peaks (3.56, 8.94, 120.78 ppm; 4.48 A): 3 out of 6 assignments used, quality = 0.93: * HA ILE 67 + H ASN 71 OK 70 100 - 70 - 9741=25, 3.2/9742=16...(13) HA THR 74 + H ASN 71 OK 52 94 - 56 - ~2339=12, ~7040=10...(12) HA TRP 48 + H ASN 71 OK 49 94 - 52 - 9328/4.9=18, 6.4/9847=13...(11) HB3 TRP 60 - H ASN 71 OK 21 98 - 22 - 3.0/6956=5, 1.8/6967=4...(8) HA GLU 56 - H ASN 71 OK 18 94 - 20 - 2204/4.6=3, 2213/4.6=3...(6) HD2 PRO 43 - H ASN 71 poor 8 70 - 11 - 2213/4.6=2, 2204/4.6=2...(5) Peak 6956 from nnoeabs.peaks (4.51, 8.94, 120.78 ppm; 3.96 A): 4 out of 11 assignments used, quality = 0.81: * HA ASN 68 + H ASN 71 OK 61 100 - 62 - 2147=25, 2149/4.1=14...(10) HA TRP 60 + H ASN 71 OK 23 100 - 24 - 10454/5.7=4, 2255/4.1=4...(8) HA GLN 19 + H ASN 71 OK 21 98 - 22 - 3141/4.1=11, 2263/4.1=3...(5) HA PRO 100 + H ASN 71 OK 19 99 - 19 - 10172/4.7=6, 10172/5.7=3...(5) HA LYS 88 - H ASN 71 lone 9 99 - 9 - 2255/4.1=2, 2263/4.1=1 HA ASP 65 - H ASN 71 poor 8 61 - 13 - 2147=2, 3.0/9850=2 HA GLN 89 - H ASN 71 lone 7 100 - 7 - HA TYR 39 - H ASN 71 lone 7 96 - 7 - 3.0/6957=1 HA ALA 45 - H ASN 71 lone 6 100 - 5 - HA SER 4 - H ASN 71 lone 3 94 - 3 - HA SER 107 - H ASN 71 lone 2 81 - 3 - Peak 6957 from nnoeabs.peaks (7.68, 8.94, 120.78 ppm; 4.25 A): 3 out of 7 assignments used, quality = 0.80: * H VAL 69 + H ASN 71 OK 67 100 - 67 - 6935=20, 3.6/2147=15...(11) H LEU 51 + H ASN 71 OK 28 98 - 29 - 9839/4.9=7, 6941/4.6=5...(8) QD PHE 79 + H ASN 71 OK 14 100 - 14 - 6941/4.6=4, 9839/4.9=3...(4) HE3 TRP 16 - H ASN 71 lone 8 100 - 8 - 6941/4.6=1, 9839/4.9=1 H LYS 84 - H ASN 71 lone 8 85 - 9 - 6941/4.6=2, 9839/4.9=1 H TYR 39 - H ASN 71 lone 6 81 - 7 - 3.0/6956=1 H GLU 94 - H ASN 71 lone 3 63 - 5 - 6941/4.6=1 Peak 6959 from nnoeabs.peaks (8.17, 8.94, 120.78 ppm; 3.29 A): 4 out of 7 assignments used, quality = 0.89: * H LEU 70 + H ASN 71 OK 75 100 - 75 - 4.6=36, 6950/4.9=13...(20) H PHE 10 + H ASN 71 OK 35 100 - 35 - 6078=5, 8725/2.9=4...(13) H VAL 29 + H ASN 71 OK 24 91 - 27 - 9067/3.6=5, 4.0/814=2...(9) HE3 TRP 42 + H ASN 71 OK 11 99 - 11 - 2194/3.6=2, 2205/4.6=2...(5) H PHE 79 - H ASN 71 poor 10 97 - 10 - 4.6/6957=1, 2194/3.6=1 H VAL 6 - H ASN 71 lone 2 73 - 3 - H HIS 111 - H ASN 71 lone 2 59 - 3 - 4.6/6972=1 Peak 6960 from nnoeabs.peaks (3.95, 8.94, 120.78 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 70 + H ASN 71 OK 100 100 - 100 - 3.6=100 HB THR 33 - H ASN 71 OK 33 100 - 33 - 6946/4.6=6, 2206/4.6=6...(9) HA3 GLY 30 - H ASN 71 OK 25 79 - 31 - 819=6, 2206/4.6=4...(9) Peak 6961 from nnoeabs.peaks (1.61, 8.94, 120.78 ppm; 4.04 A): 3 out of 17 assignments used, quality = 0.96: * HB2 LEU 70 + H ASN 71 OK 88 100 - 88 - 4.6=67, 3.1/6964=24...(10) HG13 ILE 67 + H ASN 71 OK 43 99 - 43 - 3.2/9742=14, 4.0/9741=10...(10) HB ILE 11 + H ASN 71 OK 39 85 - 46 - 3.0/6966=6, 2.1/161=6...(16) HB2 LEU 55 - H ASN 71 OK 31 100 - 31 - 3.1/6965=9, 1667/4.9=7...(9) HB ILE 28 - H ASN 71 OK 24 97 - 24 - 4.5/6959=4, 758/4.6=4...(9) HD3 LYS 31 - H ASN 71 OK 20 94 - 22 - 3.0/6967=3, 3.0/6967=3...(9) HD2 LYS 31 - H ASN 71 OK 20 94 - 22 - 3.0/6967=3, 3.0/6967=3...(9) HB2 ARG 66 - H ASN 71 OK 13 95 - 14 - 9705/4.9=3, 2232/4.9=2...(4) HB2 GLN 50 - H ASN 71 lone 9 93 - 10 - 4.6/6957=4 HD2 LYS 58 - H ASN 71 lone 8 96 - 8 - HB3 LYS 13 - H ASN 71 lone 5 100 - 5 - HB3 PRO 43 - H ASN 71 lone 5 68 - 8 - 2.3/6962=1 HB2 ARG 44 - H ASN 71 lone 5 96 - 5 - HG13 ILE 77 - H ASN 71 lone 4 71 - 6 - QB ALA 62 - H ASN 71 lone 3 77 - 4 - HG2 ARG 44 - H ASN 71 lone 3 71 - 4 - HG3 ARG 44 - H ASN 71 lone 3 68 - 4 - Peak 6962 from nnoeabs.peaks (1.95, 8.94, 120.78 ppm; 3.67 A): 4 out of 17 assignments used, quality = 0.91: * HB3 LEU 70 + H ASN 71 OK 78 100 - 78 - 4.6=50, 3.1/6964=19...(9) HB VAL 69 + H ASN 71 OK 48 88 - 54 - 2.1/9796=12, 2.1/8461=11...(9) HG13 ILE 90 + H ASN 71 OK 14 100 - 14 - 2197/3.6=2, 2856/4.7=2...(5) HB2 LYS 31 + H ASN 71 OK 12 77 - 15 - 3.0/6963=2, 2197/3.6=2...(8) HB3 GLU 101 - H ASN 71 lone 9 100 - 9 - 4.1/6971=3, 2856/4.7=3 HB2 GLN 27 - H ASN 71 poor 9 84 - 11 - 9819/4.9=2, 10472/4.9=1...(4) HB3 GLN 27 - H ASN 71 poor 8 79 - 10 - 9819/4.9=2, 10472/4.9=1 HB ILE 90 - H ASN 71 poor 8 61 - 13 - 2219/4.9=2, 2215/3.6=2...(4) HG3 PRO 43 - H ASN 71 lone 7 88 - 8 - 2197/3.6=1, 2208/4.6=1 HB2 GLU 54 - H ASN 71 lone 7 99 - 7 - 2856/4.7=1 HB3 GLU 63 - H ASN 71 lone 6 100 - 6 - HG2 PRO 100 - H ASN 71 lone 5 98 - 6 - 3.8/6956=2 HG3 PRO 100 - H ASN 71 lone 5 98 - 6 - 3.8/6956=2 HB2 GLU 56 - H ASN 71 lone 5 68 - 7 - 3.0/6955=2 HB3 GLN 19 - H ASN 71 lone 4 75 - 5 - 3.0/6956=3 HB3 GLN 89 - H ASN 71 lone 4 100 - 4 - 3.0/6956=1 HB2 GLU 94 - H ASN 71 lone 4 75 - 5 - Peak 6963 from nnoeabs.peaks (1.43, 8.94, 120.78 ppm; 4.72 A): 3 out of 10 assignments used, quality = 0.96: * HG LEU 70 + H ASN 71 OK 83 100 - 83 - 2.1/6964=37, 2.1/6965=22...(13) HG13 ILE 11 + H ASN 71 OK 61 100 - 61 - 177=7, 3.8/6966=6...(18) HB3 LYS 52 + H ASN 71 OK 38 73 - 52 - 9411/4.9=15, 10431/4.9=8...(14) QB ALA 47 - H ASN 71 OK 33 100 - 33 - 9282/4.6=6, 5.0/6955=5...(11) HG2 LYS 31 - H ASN 71 OK 32 100 - 32 - 2198/3.6=4, 2209/4.6=4...(11) HB2 LEU 36 - H ASN 71 OK 11 75 - 14 - 2198/3.6=2, 2209/4.6=2...(6) QB ALA 57 - H ASN 71 lone 9 97 - 9 - 8357/4.6=2, 2209/4.6=1 HB ILE 77 - H ASN 71 poor 7 70 - 10 - 2198/3.6=1, 3.9/6972=1 HB2 LYS 88 - H ASN 71 lone 5 65 - 8 - 3.0/6956=2 HG3 LYS 58 - H ASN 71 lone 4 59 - 6 - Peak 6964 from nnoeabs.peaks (-0.14, 8.94, 120.78 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 70 + H ASN 71 OK 99 100 - 99 - 4.9=90, 2199/3.6=41...(23) Peak 6965 from nnoeabs.peaks (0.42, 8.94, 120.78 ppm; 4.27 A): 2 out of 3 assignments used, quality = 0.96: * QD1 LEU 70 + H ASN 71 OK 92 100 - 92 - 4.9=67, 2.1/6964=31...(15) QD1 LEU 55 + H ASN 71 OK 56 99 - 56 - 8566/4.9=11, 2200/3.6=11...(16) QD2 LEU 15 - H ASN 71 OK 24 93 - 25 - 2200/3.6=4, 2211/4.6=4...(6) Peak 6966 from nnoeabs.peaks (4.59, 8.94, 120.78 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HA ASN 71 + H ASN 71 OK 100 100 - 100 - 2.9=100 HA ILE 11 - H ASN 71 OK 26 85 - 30 - 145=4, 3.0/153=3...(16) HB THR 37 - H ASN 71 OK 11 100 - 10 - 2257/4.1=2, 2265/4.1=1...(5) HA THR 8 - H ASN 71 OK 10 100 - 10 - 2257/4.1=2, 2265/4.1=1 HA PHE 41 - H ASN 71 lone 4 93 - 4 - Peak 6967 from nnoeabs.peaks (2.94, 8.94, 120.78 ppm; 3.25 A): 5 out of 11 assignments used, quality = 0.86: * HB2 ASN 71 + H ASN 71 OK 74 100 - 74 - 4.1=51, 1.8/6968=22...(9) HE2 LYS 52 + H ASN 71 OK 20 100 - 20 - 9417/4.9=4, 9442/4.9=3...(7) HE2 LYS 31 + H ASN 71 OK 14 100 - 14 - 9417/4.9=2, 9442/4.9=2...(6) HE3 LYS 31 + H ASN 71 OK 14 100 - 14 - 9417/4.9=2, 9442/4.9=2...(6) HB2 TRP 60 + H ASN 71 OK 11 92 - 12 - 3.0/6956=3, 1.8/6955=2...(4) HB3 PHE 104 - H ASN 71 lone 5 99 - 5 - 2248/2.9=1 HB2 PHE 104 - H ASN 71 lone 5 98 - 5 - 2248/2.9=1 HB3 ASP 82 - H ASN 71 lone 3 100 - 3 - 2248/2.9=1 HD2 ARG 44 - H ASN 71 lone 3 88 - 4 - HD3 ARG 44 - H ASN 71 lone 3 87 - 4 - HB3 HIS 111 - H ASN 71 lone 1 100 - 1 - Peak 6968 from nnoeabs.peaks (3.11, 8.94, 120.78 ppm; 3.12 A): 3 out of 5 assignments used, quality = 0.78: * HB3 ASN 71 + H ASN 71 OK 69 100 - 69 - 4.1=45, 1.8/2256=19...(10) HB3 ASN 87 + H ASN 71 OK 19 100 - 19 - 2264=5, 2249/2.9=5...(6) HB3 PHE 99 + H ASN 71 OK 12 100 - 12 - 2249/2.9=3, 10936/5.7=2...(4) HB2 HIS 7 - H ASN 71 lone 10 100 - 10 - 3160/4.1=3, 2249/2.9=3 HB2 TRP 16 - H ASN 71 lone 4 87 - 4 - Peak 6971 from nnoeabs.peaks (7.77, 8.94, 120.78 ppm; 3.14 A): 3 out of 3 assignments used, quality = 0.83: * H GLN 72 + H ASN 71 OK 60 100 - 60 - 4.7=31, 6992/4.1=9...(9) HD22 ASN 71 + H ASN 71 OK 47 90 - 53 - 5.7=17, 3.5/6968=13...(8) H VAL 102 + H ASN 71 OK 18 100 - 18 - 2252/2.9=2, 10798/4.1=2...(7) Peak 6972 from nnoeabs.peaks (8.38, 8.94, 120.78 ppm; 4.19 A): 6 out of 7 assignments used, quality = 0.92: * H ALA 73 + H ASN 71 OK 73 100 - 73 - 7024=22, 7023/3.6=19...(12) H ASP 53 + H ASN 71 OK 30 100 - 30 - 9843/4.9=6, 2202/3.6=5...(9) H VAL 103 + H ASN 71 OK 29 100 - 29 - 7003/4.7=5, 10490/2.9=5...(10) H TRP 48 + H ASN 71 OK 22 71 - 30 - 7.5/9847=8, 3.0/6955=6...(6) H GLU 110 + H ASN 71 OK 16 85 - 19 - 7024=4, 10490/2.9=3...(7) H ASP 18 + H ASN 71 OK 12 92 - 13 - 9843/4.9=2, 10479/4.6=2...(4) H ILE 77 - H ASN 71 poor 7 70 - 10 - 10490/2.9=3, 7003/4.7=1...(4) Peak 6973 from nnoeabs.peaks (6.80, 6.80, 111.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 71 + HD21 ASN 71 OK 100 100 - 100 Peak 6974 from nnoeabs.peaks (8.94, 6.80, 111.21 ppm; 5.43 A): 1 out of 4 assignments used, quality = 0.97: * H ASN 71 + HD21 ASN 71 OK 97 100 - 97 - 5.7=86, 2256/3.5=30...(11) H ILE 11 - HD21 ASN 71 OK 34 81 - 43 - 6980/1.7=8, 2256/3.5=7...(11) H GLY 30 - HD21 ASN 71 OK 25 100 - 25 - 6980/1.7=7, 2256/3.5=5...(5) H ALA 24 - HD21 ASN 71 OK 18 92 - 20 - 6980/1.7=5, 2256/3.5=4...(5) Peak 6975 from nnoeabs.peaks (4.59, 6.80, 111.21 ppm; 5.04 A): 1 out of 5 assignments used, quality = 1.00: * HA ASN 71 + HD21 ASN 71 OK 100 100 - 100 - 4.4=100 HA ILE 11 - HD21 ASN 71 OK 28 85 - 33 - 6981/1.7=6, 3.0/6974=6...(8) HB THR 37 - HD21 ASN 71 OK 22 100 - 21 - 6981/1.7=5, 2257/3.5=4...(8) HA THR 8 - HD21 ASN 71 OK 19 100 - 19 - 6981/1.7=4, 2257/3.5=4...(7) HA PHE 41 - HD21 ASN 71 lone 7 93 - 7 - 6981/1.7=1, 2257/3.5=1 Peak 6976 from nnoeabs.peaks (2.94, 6.80, 111.21 ppm; 3.62 A): 1 out of 11 assignments used, quality = 1.00: * HB2 ASN 71 + HD21 ASN 71 OK 100 100 - 100 - 3.5=100 HB2 TRP 60 - HD21 ASN 71 OK 20 92 - 22 - 3.0/10454=7, 6982/1.7=4...(7) HE2 LYS 52 - HD21 ASN 71 OK 16 100 - 16 - 1.8/11007=3, 6982/1.7=3...(6) HB3 PHE 104 - HD21 ASN 71 lone 10 99 - 10 - 6982/1.7=2, ~6982=1, 2266/3.5=1 HB2 PHE 104 - HD21 ASN 71 lone 9 98 - 9 - 6982/1.7=2, ~6982=1, 2266/3.5=1 HE2 LYS 31 - HD21 ASN 71 lone 9 100 - 9 - 6982/1.7=2, ~6982=1, 6967/5.7=1 HE3 LYS 31 - HD21 ASN 71 lone 9 100 - 9 - 6982/1.7=2, ~6982=1, 6967/5.7=1 HB3 ASP 82 - HD21 ASN 71 lone 4 100 - 4 - HD2 ARG 44 - HD21 ASN 71 lone 3 88 - 4 - HD3 ARG 44 - HD21 ASN 71 lone 3 87 - 3 - HB3 HIS 111 - HD21 ASN 71 lone 1 100 - 1 - Peak 6977 from nnoeabs.peaks (3.11, 6.80, 111.21 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASN 71 + HD21 ASN 71 OK 100 100 - 100 - 3.5=100 HB3 ASN 87 - HD21 ASN 71 OK 43 100 - 43 - 6983/1.7=8, 1.8/3381=8...(12) HB3 PHE 99 - HD21 ASN 71 OK 22 100 - 22 - 6983/1.7=5, ~10937=3...(10) HB2 HIS 7 - HD21 ASN 71 OK 19 100 - 19 - 3160/3.5=6, 6983/1.7=4...(6) HB2 TRP 16 - HD21 ASN 71 lone 4 87 - 4 - Peak 6978 from nnoeabs.peaks (7.79, 6.80, 111.21 ppm; 2.44 A): 1 out of 4 assignments used, quality = 1.00: * HD22 ASN 71 + HD21 ASN 71 OK 100 100 - 100 - 1.7=100 H GLN 72 - HD21 ASN 71 OK 18 90 - 20 - 6992/3.5=6, 6993/3.5=6...(6) H VAL 102 - HD21 ASN 71 lone 4 82 - 4 - 2270/3.5=1 H THR 37 - HD21 ASN 71 lone 3 79 - 3 - Peak 6979 from nnoeabs.peaks (7.79, 7.79, 111.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 71 + HD22 ASN 71 OK 100 100 - 100 Peak 6980 from nnoeabs.peaks (8.94, 7.79, 111.21 ppm; 5.11 A): 2 out of 4 assignments used, quality = 0.96: * H ASN 71 + HD22 ASN 71 OK 94 100 - 94 - 5.7=71, 2256/3.5=28...(13) H ILE 11 + HD22 ASN 71 OK 32 81 - 40 - 6974/1.7=7, 2256/3.5=7...(10) H GLY 30 - HD22 ASN 71 OK 25 100 - 25 - 6974/1.7=5, 2256/3.5=5...(6) H ALA 24 - HD22 ASN 71 OK 18 92 - 19 - 6974/1.7=4, 2256/3.5=4...(5) Peak 6981 from nnoeabs.peaks (4.59, 7.79, 111.21 ppm; 5.49 A): 1 out of 5 assignments used, quality = 1.00: * HA ASN 71 + HD22 ASN 71 OK 100 100 - 100 - 4.4=100 HA ILE 11 - HD22 ASN 71 OK 32 85 - 38 - 6975/1.7=7, 3.0/6980=7...(8) HB THR 37 - HD22 ASN 71 OK 24 100 - 23 - 6975/1.7=6, 3.0/9171=4...(7) HA THR 8 - HD22 ASN 71 OK 21 100 - 21 - 6975/1.7=5, 2257/3.5=4...(7) HA PHE 41 - HD22 ASN 71 lone 8 93 - 8 - 6975/1.7=2, 2257/3.5=1 Peak 6982 from nnoeabs.peaks (2.94, 7.79, 111.21 ppm; 3.59 A): 1 out of 11 assignments used, quality = 1.00: * HB2 ASN 71 + HD22 ASN 71 OK 100 100 - 100 - 3.5=100 HB2 TRP 60 - HD22 ASN 71 OK 21 92 - 23 - ~10454=5, 3.0/9849=4...(8) HE2 LYS 52 - HD22 ASN 71 OK 15 100 - 15 - 6976/1.7=3, ~11007=3...(6) HE3 LYS 31 - HD22 ASN 71 lone 10 100 - 10 - 6976/1.7=2, ~6976=1, 6967/5.7=1 HE2 LYS 31 - HD22 ASN 71 lone 10 100 - 10 - 6976/1.7=2, ~6976=1, 6967/5.7=1 HB3 PHE 104 - HD22 ASN 71 lone 9 99 - 9 - 6976/1.7=2, ~6976=1, 2266/3.5=1 HB2 PHE 104 - HD22 ASN 71 lone 9 98 - 9 - 6976/1.7=2, ~6976=1, 2266/3.5=1 HB3 ASP 82 - HD22 ASN 71 lone 4 100 - 4 - HD2 ARG 44 - HD22 ASN 71 lone 3 88 - 3 - HD3 ARG 44 - HD22 ASN 71 lone 3 87 - 3 - HB3 HIS 111 - HD22 ASN 71 lone 1 100 - 1 - Peak 6983 from nnoeabs.peaks (3.11, 7.79, 111.21 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASN 71 + HD22 ASN 71 OK 100 100 - 100 - 3.5=100 HB3 ASN 87 - HD22 ASN 71 OK 41 100 - 41 - 6977/1.7=8, 2269=8...(12) HB3 PHE 99 - HD22 ASN 71 OK 25 100 - 25 - 10936=5, 6977/1.7=4...(11) HB2 HIS 7 - HD22 ASN 71 OK 18 100 - 18 - 3160/3.5=6, 6977/1.7=4...(6) HB2 TRP 16 - HD22 ASN 71 lone 4 87 - 4 - Peak 6984 from nnoeabs.peaks (6.80, 7.79, 111.21 ppm; 2.49 A): 1 out of 5 assignments used, quality = 1.00: * HD21 ASN 71 + HD22 ASN 71 OK 100 100 - 100 - 1.7=100 HD21 ASN 87 - HD22 ASN 71 OK 12 95 - 13 - 7540/3.5=3, 2260/3.5=2...(6) HZ2 TRP 80 - HD22 ASN 71 lone 2 100 - 2 - HZ PHE 41 - HD22 ASN 71 lone 1 82 - 1 - HD1 TRP 42 - HD22 ASN 71 lone 1 88 - 1 - Peak 6985 from nnoeabs.peaks (7.77, 7.77, 120.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 72 + H GLN 72 OK 100 100 - 100 Peak 6986 from nnoeabs.peaks (4.51, 7.77, 120.55 ppm; 4.78 A): 5 out of 11 assignments used, quality = 0.86: * HA ASN 68 + H GLN 72 OK 49 100 - 50 - 2149/4.4=18, 2147/4.7=15...(8) HA PRO 100 + H GLN 72 OK 45 99 - 45 - 10172=18, 3.5/7268=12...(11) HA GLN 19 + H GLN 72 OK 31 98 - 32 - 3141/4.4=14, 6956/4.7=4...(7) HA TRP 60 + H GLN 72 OK 19 100 - 19 - 2255/4.4=5, 6956/4.7=4...(4) HA LYS 88 + H GLN 72 OK 11 99 - 11 - 2255/4.4=2, 2263/4.4=2...(4) HA GLN 89 - H GLN 72 lone 8 100 - 8 - 2255/4.4=1, 6956/4.7=1 HA ASP 65 - H GLN 72 poor 8 61 - 13 - 3.0/7000=2, 6956/4.7=1 HA SER 107 - H GLN 72 lone 6 81 - 7 - 3.0/6987=2, 3.0/6987=1 HA ALA 45 - H GLN 72 lone 5 100 - 5 - 2255/4.4=1 HA SER 4 - H GLN 72 lone 5 94 - 5 - 3.0/6987=1 HA TYR 39 - H GLN 72 lone 5 96 - 5 - 6956/4.7=1 Peak 6987 from nnoeabs.peaks (3.86, 7.77, 120.55 ppm; 3.51 A): 3 out of 9 assignments used, quality = 0.81: * HA VAL 69 + H GLN 72 OK 63 100 - 63 - 2172=22, 3.6/6953=11...(16) HA GLN 81 + H GLN 72 OK 37 100 - 38 - 3.0/7000=7, 9871/2.9=4...(14) HA GLU 94 + H GLN 72 OK 20 99 - 21 - 3.0/2284=3, 9871/2.9=3...(8) HD3 PRO 43 - H GLN 72 lone 8 100 - 8 - 7022/4.6=1, 9871/2.9=1 HB3 SER 107 - H GLN 72 lone 6 97 - 6 - HA ILE 61 - H GLN 72 lone 5 65 - 7 - 9633/2.9=1 HB3 SER 4 - H GLN 72 lone 4 100 - 4 - HB2 SER 107 - H GLN 72 lone 4 81 - 5 - HA3 GLY 32 - H GLN 72 lone 3 81 - 3 - Peak 6988 from nnoeabs.peaks (8.17, 7.77, 120.55 ppm; 4.54 A): 5 out of 7 assignments used, quality = 0.92: * H LEU 70 + H GLN 72 OK 78 100 - 78 - 6953=29, 3.6/2172=21...(14) H PHE 10 + H GLN 72 OK 38 100 - 38 - 6959/4.7=6, 8725/3.6=6...(12) H VAL 29 + H GLN 72 OK 23 91 - 25 - 4.6/6990=5, 6959/4.7=4...(10) H PHE 79 + H GLN 72 OK 13 97 - 13 - 4.6/7004=2, 6959/4.7=2 H VAL 6 + H GLN 72 OK 10 73 - 14 - 4.5/7004=3, 6028/2.9=3...(5) HE3 TRP 42 - H GLN 72 lone 6 99 - 6 - 6959/4.7=2 H HIS 111 - H GLN 72 lone 3 59 - 5 - 4.6/7003=3 Peak 6989 from nnoeabs.peaks (3.95, 7.77, 120.55 ppm; 4.77 A): 3 out of 3 assignments used, quality = 0.72: * HA LEU 70 + H GLN 72 OK 60 100 - 60 - 3.6/6990=23, 3.0/6953=21...(5) HB THR 33 + H GLN 72 OK 18 100 - 18 - 6960/4.7=6, 7023/4.6=4...(4) HA3 GLY 30 + H GLN 72 OK 15 79 - 19 - 2.9/6990=7, 6960/4.7=4...(4) Peak 6990 from nnoeabs.peaks (8.94, 7.77, 120.55 ppm; 3.24 A): 4 out of 4 assignments used, quality = 0.79: * H ASN 71 + H GLN 72 OK 63 100 - 63 - 4.7=34, 4.1/6992=10...(10) H ILE 11 + H GLN 72 OK 21 81 - 27 - 2246/3.6=3, 3.0/6991=3...(12) H GLY 30 + H GLN 72 OK 18 100 - 18 - 2246/3.6=3, 2.9/6989=2...(8) H ALA 24 + H GLN 72 OK 11 92 - 11 - 2246/3.6=2, 7024/4.6=1...(5) Peak 6991 from nnoeabs.peaks (4.59, 7.77, 120.55 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * HA ASN 71 + H GLN 72 OK 100 100 - 100 - 3.6=100 HA ILE 11 - H GLN 72 OK 21 85 - 25 - 3.0/6990=7, 6966/4.7=4...(8) HB THR 37 - H GLN 72 OK 11 100 - 11 - 2257/4.4=2, 2265/4.4=2...(5) HA THR 8 - H GLN 72 lone 10 100 - 10 - 2257/4.4=2, 3.6/7004=2...(5) HA PHE 41 - H GLN 72 lone 3 93 - 3 - Peak 6992 from nnoeabs.peaks (2.94, 7.77, 120.55 ppm; 3.52 A): 1 out of 11 assignments used, quality = 0.71: * HB2 ASN 71 + H GLN 72 OK 71 100 - 71 - 4.4=52, 1.8/6993=22...(5) HE2 LYS 52 - H GLN 72 lone 9 100 - 9 - 6967/4.7=2, 2248/3.6=2 HB2 TRP 60 - H GLN 72 lone 7 92 - 8 - 2248/3.6=2, 3.0/6986=2...(4) HB3 ASP 82 - H GLN 72 lone 6 100 - 6 - 4.0/7004=4, 2248/3.6=1 HE2 LYS 31 - H GLN 72 lone 5 100 - 5 - 6967/4.7=2, 2248/3.6=1 HE3 LYS 31 - H GLN 72 lone 5 100 - 5 - 6967/4.7=2, 2248/3.6=1 HB3 PHE 104 - H GLN 72 lone 4 99 - 4 - 2248/3.6=1 HB2 PHE 104 - H GLN 72 lone 4 98 - 4 - 2248/3.6=1 HD2 ARG 44 - H GLN 72 lone 2 88 - 2 - HD3 ARG 44 - H GLN 72 lone 2 87 - 2 - HB3 HIS 111 - H GLN 72 lone 1 100 - 1 - Peak 6993 from nnoeabs.peaks (3.11, 7.77, 120.55 ppm; 3.47 A): 4 out of 5 assignments used, quality = 0.82: * HB3 ASN 71 + H GLN 72 OK 70 100 - 70 - 4.4=50, 1.8/6992=21...(7) HB3 ASN 87 + H GLN 72 OK 17 100 - 18 - 2249/3.6=5, 2270=4...(4) HB3 PHE 99 + H GLN 72 OK 17 100 - 17 - 2249/3.6=3, 10936=3...(7) HB2 HIS 7 + H GLN 72 OK 12 100 - 12 - 3160/4.4=4, 2249/3.6=3...(4) HB2 TRP 16 - H GLN 72 lone 3 87 - 3 - Peak 6996 from nnoeabs.peaks (4.18, 7.77, 120.55 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 72 + H GLN 72 OK 100 100 - 100 - 2.9=100 HA HIS 59 - H GLN 72 OK 14 75 - 19 - 11081=5, 3.0/10446=4 HA ALA 57 - H GLN 72 lone 9 99 - 9 - 2313/5.1=1, 2285/4.0=1 HA ALA 62 - H GLN 72 lone 8 99 - 8 - 2313/5.1=1, 2285/4.0=1 HB THR 5 - H GLN 72 lone 6 99 - 6 - Peak 6997 from nnoeabs.peaks (1.99, 7.77, 120.55 ppm; 3.27 A): 3 out of 15 assignments used, quality = 0.91: * HB2 GLN 72 + H GLN 72 OK 83 100 - 83 - 4.0=53, 3.0/2312=15...(17) HB VAL 69 + H GLN 72 OK 36 92 - 40 - 3.0/2172=12, 4.4/6953=7...(12) HB3 PRO 100 + H GLN 72 OK 20 100 - 20 - 2.3/10172=6, 3.9/7268=6...(5) HB ILE 90 - H GLN 72 OK 18 100 - 18 - 3.2/9877=3, 3.0/2856=2...(5) HB2 GLU 94 - H GLN 72 OK 18 98 - 18 - 2284=4, 3.0/6987=3...(7) HB3 GLN 19 - H GLN 72 OK 11 98 - 11 - 3.0/6986=2, 2273/2.9=1 HG13 ILE 90 - H GLN 72 OK 10 61 - 16 - 2.1/9877=3, 2284=2...(6) HB2 GLU 54 - H GLN 72 poor 8 68 - 12 - 2284=2, 2285/2.9=1, ~9942=1 HB VAL 6 - H GLN 72 lone 8 100 - 8 - 4.5/7004=1, 2273/2.9=1 HG2 PRO 100 - H GLN 72 lone 8 77 - 10 - 3.8/10172=5 HG3 PRO 100 - H GLN 72 lone 8 77 - 10 - 3.8/10172=5 HB3 GLN 27 - H GLN 72 lone 6 97 - 6 - HB2 GLN 27 - H GLN 72 lone 6 95 - 6 - HB2 LYS 31 - H GLN 72 lone 4 98 - 4 - HB3 GLN 89 - H GLN 72 lone 2 61 - 3 - Peak 6998 from nnoeabs.peaks (2.28, 7.77, 120.55 ppm; 2.84 A): 4 out of 15 assignments used, quality = 0.94: * HB3 GLN 72 + H GLN 72 OK 69 100 - 69 - 4.0=35, 3.0/2312=11...(15) HG2 GLN 72 + H GLN 72 OK 60 96 - 63 - 5.1=17, 1.8/7000=16...(16) HB3 GLU 75 + H GLN 72 OK 31 100 - 31 - 2294=4, 1.8/2294=4...(15) HB2 GLU 75 + H GLN 72 OK 31 99 - 31 - 2294=4, 1.8/2294=4...(15) HG2 GLU 101 - H GLN 72 OK 24 100 - 24 - 2870=4, 1.8/2870=4...(7) HG3 GLU 101 - H GLN 72 OK 24 100 - 24 - 2870=4, 1.8/2870=4...(7) HG3 GLU 54 - H GLN 72 lone 9 95 - 10 - ~9942=1, 3.0/2856=1 HG3 GLU 94 - H GLN 72 lone 8 85 - 9 - 3.7/6987=2, 3.0/2284=2 HG2 GLN 86 - H GLN 72 lone 6 100 - 6 - 2303=1 HB2 GLN 19 - H GLN 72 lone 6 96 - 6 - 3.0/6986=2, 1.8/6997=1 HB2 GLN 86 - H GLN 72 lone 4 98 - 4 - HG2 GLN 96 - H GLN 72 lone 3 98 - 3 - HB3 GLN 49 - H GLN 72 lone 2 81 - 3 - HG2 GLN 49 - H GLN 72 lone 2 92 - 2 - HG2 GLN 89 - H GLN 72 lone 1 73 - 2 - Peak 6999 from nnoeabs.peaks (2.29, 7.77, 120.55 ppm; 2.84 A): 4 out of 14 assignments used, quality = 0.93: HB3 GLN 72 + H GLN 72 OK 66 96 - 69 - 4.0=35, 3.0/2312=11...(15) * HG2 GLN 72 + H GLN 72 OK 63 100 - 63 - 5.1=17, 1.8/7000=16...(15) HB3 GLU 75 + H GLN 72 OK 27 88 - 31 - 2294=4, 1.8/2294=4...(15) HB2 GLU 75 + H GLN 72 OK 27 87 - 31 - 2294=4, 1.8/2294=4...(15) HG3 GLU 101 - H GLN 72 OK 24 99 - 24 - 2870=4, 1.8/2870=4...(7) HG2 GLU 101 - H GLN 72 OK 24 98 - 24 - 2870=4, 1.8/2870=4...(7) HG3 GLU 54 - H GLN 72 lone 6 71 - 9 - ~9942=1, 3.0/2856=1 HG2 GLN 86 - H GLN 72 lone 6 99 - 6 - 2303=1, 2304/2.9=1 HB2 GLN 19 - H GLN 72 lone 4 73 - 6 - 3.0/6986=2, 1.8/6997=1 HB2 GLN 86 - H GLN 72 lone 3 79 - 4 - HG2 GLN 96 - H GLN 72 lone 3 79 - 3 - HG2 GLN 49 - H GLN 72 lone 3 100 - 3 - HB2 ASP 26 - H GLN 72 lone 1 82 - 1 - HB3 ASP 26 - H GLN 72 lone 1 73 - 1 - Peak 7000 from nnoeabs.peaks (2.63, 7.77, 120.55 ppm; 3.09 A): 3 out of 6 assignments used, quality = 0.84: * HG3 GLN 72 + H GLN 72 OK 71 100 - 71 - 2312=23, 1.8/2303=16...(16) HB3 GLN 81 + H GLN 72 OK 32 100 - 32 - 2276/2.9=6, 3.0/6987=5...(12) HB3 PHE 10 + H GLN 72 OK 17 84 - 20 - 2.5/7002=3, 4.0/6988=2...(8) HB3 ASP 65 - H GLN 72 lone 7 93 - 7 - 2276/2.9=1 HB2 PHE 40 - H GLN 72 lone 5 79 - 6 - HE2 LYS 13 - H GLN 72 lone 3 61 - 4 - Peak 7002 from nnoeabs.peaks (7.06, 7.77, 120.55 ppm; 4.29 A): 7 out of 8 assignments used, quality = 0.93: * HE22 GLN 72 + H GLN 72 OK 74 100 - 74 - 6.8=25, 3.5/2312=21...(9) QD PHE 10 + H GLN 72 OK 33 94 - 35 - 2.5/7000=6, 4.5/6990=5...(12) QE PHE 99 + H GLN 72 OK 25 98 - 25 - 4.5/6993=4, 2278/2.9=4...(9) HD21 ASN 68 + H GLN 72 OK 21 100 - 21 - 4.4/6986=5, 9784/6.8=3...(7) QE PHE 40 + H GLN 72 OK 17 100 - 17 - 2278/2.9=3, 2319/5.1=2...(8) HE21 GLN 81 + H GLN 72 OK 15 68 - 22 - 4.6/7000=7, 4.6/2849=4...(5) HZ PHE 40 + H GLN 72 OK 10 79 - 13 - 2278/2.9=2, ~2278=2...(6) HH2 TRP 48 - H GLN 72 lone 9 96 - 10 - 2278/2.9=1, ~2277=1 Peak 7003 from nnoeabs.peaks (8.38, 7.77, 120.55 ppm; 3.00 A): 4 out of 7 assignments used, quality = 0.74: * H ALA 73 + H GLN 72 OK 58 100 - 58 - 4.6=27, 2.9/9896=8...(16) H VAL 103 + H GLN 72 OK 23 100 - 23 - 4.3/2889=3, 4.3/2883=3...(11) H ASP 53 + H GLN 72 OK 11 100 - 11 - 6972/4.7=2, 2279/2.9=1 H GLU 110 + H GLN 72 OK 10 85 - 12 - 7026=4, 10490/3.6=1, 2279/2.9=1 H ASP 18 - H GLN 72 lone 7 92 - 8 - 2279/2.9=1 H ILE 77 - H GLN 72 lone 6 70 - 8 - 2279/2.9=2, 10490/3.6=1 H TRP 48 - H GLN 72 lone 4 71 - 5 - 6972/4.7=1 Peak 7004 from nnoeabs.peaks (8.47, 7.77, 120.55 ppm; 4.37 A): 5 out of 8 assignments used, quality = 0.83: * H THR 74 + H GLN 72 OK 58 100 - 58 - 7042/2.9=20, 3.6/9896=16...(7) H ASP 82 + H GLN 72 OK 34 98 - 36 - 3.6/6987=8, 4.6/7000=7...(9) H HIS 7 + H GLN 72 OK 19 100 - 19 - 10488/3.6=3, 4.0/6993=3...(6) H ASN 78 + H GLN 72 OK 14 91 - 15 - 7036/4.6=3, 9887/2.9=3...(5) H SER 9 + H GLN 72 OK 11 73 - 15 - 4.6/6988=5, 10488/3.6=3 H LEU 55 - H GLN 72 poor 9 75 - 11 - 9887/2.9=2, 4.6/2856=2...(4) H ALA 22 - H GLN 72 lone 8 95 - 9 - 10488/3.6=3, 9887/2.9=2 H ASP 46 - H GLN 72 lone 2 59 - 3 - Peak 7005 from nnoeabs.peaks (6.96, 6.96, 110.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 72 + HE21 GLN 72 OK 100 100 - 100 Peak 7008 from nnoeabs.peaks (1.99, 6.96, 110.41 ppm; 4.45 A): 2 out of 15 assignments used, quality = 1.00: * HB2 GLN 72 + HE21 GLN 72 OK 99 100 - 99 - 4.5=94, ~7019=17...(15) HB VAL 69 + HE21 GLN 72 OK 67 92 - 74 - 2.1/9798=19, 2.1/8460=15...(15) HB2 GLU 94 - HE21 GLN 72 OK 27 98 - 28 - 3.0/9874=5, 7016/1.7=4...(11) HB2 GLU 54 - HE21 GLN 72 OK 22 68 - 33 - 3.0/1621=4, ~9454=4...(16) HB ILE 90 - HE21 GLN 72 OK 18 100 - 18 - 2.1/9885=2, 7016/1.7=2...(8) HB VAL 6 - HE21 GLN 72 OK 12 100 - 12 - 2314/3.5=1, 2.1/9869=1...(7) HB3 GLN 27 - HE21 GLN 72 OK 12 97 - 12 - 7016/1.7=2, ~7016=1...(4) HB3 GLN 19 - HE21 GLN 72 OK 12 98 - 12 - 7016/1.7=1, 2314/3.5=1...(4) HB2 GLN 27 - HE21 GLN 72 OK 12 95 - 12 - 7016/1.7=2, ~7016=1...(4) HB3 PRO 100 - HE21 GLN 72 lone 9 100 - 9 - 2273/5.4=1, 2314/3.5=1...(5) HG13 ILE 90 - HE21 GLN 72 poor 9 61 - 15 - 3.2/9885=2, 2289/3.5=1...(6) HB2 LYS 31 - HE21 GLN 72 lone 8 98 - 8 - 4.6/11263=3 HG3 PRO 100 - HE21 GLN 72 lone 5 77 - 6 - HG2 PRO 100 - HE21 GLN 72 lone 5 77 - 6 - HB3 GLN 89 - HE21 GLN 72 lone 2 61 - 3 - Peak 7009 from nnoeabs.peaks (2.28, 6.96, 110.41 ppm; 3.56 A): 2 out of 15 assignments used, quality = 0.99: HG2 GLN 72 + HE21 GLN 72 OK 96 96 - 100 - 3.5=100 * HB3 GLN 72 + HE21 GLN 72 OK 81 100 - 81 - 4.5=48, ~7019=11...(15) HB3 GLU 75 - HE21 GLN 72 OK 26 100 - 27 - ~9945=3, 7017/1.7=3...(13) HB2 GLU 75 - HE21 GLN 72 OK 26 99 - 27 - ~9945=3, 7017/1.7=3...(13) HG3 GLU 54 - HE21 GLN 72 OK 18 95 - 19 - 8337/1.7=5, ~8338=2...(7) HG2 GLU 101 - HE21 GLN 72 OK 14 100 - 14 - 10708=2, 1.8/10708=2...(6) HG3 GLU 101 - HE21 GLN 72 OK 14 100 - 14 - 10708=2, 1.8/10708=2...(6) HG3 GLU 94 - HE21 GLN 72 OK 11 85 - 13 - 3.7/9874=3, 3.0/7008=2...(5) HG2 GLN 86 - HE21 GLN 72 lone 6 100 - 6 - HB2 GLN 19 - HE21 GLN 72 lone 5 96 - 5 - HB2 GLN 86 - HE21 GLN 72 lone 5 98 - 5 - HG2 GLN 96 - HE21 GLN 72 lone 4 98 - 5 - HB3 GLN 49 - HE21 GLN 72 lone 4 81 - 5 - 3.0/9354=1 HG2 GLN 49 - HE21 GLN 72 lone 4 92 - 4 - HG2 GLN 89 - HE21 GLN 72 lone 1 73 - 1 - Peak 7010 from nnoeabs.peaks (2.29, 6.96, 110.41 ppm; 3.56 A): 2 out of 14 assignments used, quality = 1.00: * HG2 GLN 72 + HE21 GLN 72 OK 100 100 - 100 - 3.5=100 HB3 GLN 72 + HE21 GLN 72 OK 77 96 - 81 - 4.5=48, ~7019=11...(15) HB3 GLU 75 - HE21 GLN 72 OK 23 88 - 26 - ~9945=3, 7018/1.7=3...(13) HB2 GLU 75 - HE21 GLN 72 OK 22 87 - 26 - ~9945=3, 7018/1.7=3...(13) HG3 GLU 101 - HE21 GLN 72 OK 14 99 - 14 - 1.8/10708=2, 10708=2...(6) HG2 GLU 101 - HE21 GLN 72 OK 14 98 - 14 - 1.8/10708=2, 10708=2...(6) HG3 GLU 54 - HE21 GLN 72 OK 13 71 - 18 - 8337/1.7=4, ~8338=2...(7) HG2 GLN 86 - HE21 GLN 72 lone 6 99 - 6 - HG2 GLN 49 - HE21 GLN 72 lone 4 100 - 4 - HB2 GLN 19 - HE21 GLN 72 lone 4 73 - 5 - HG2 GLN 96 - HE21 GLN 72 lone 4 79 - 4 - HB2 GLN 86 - HE21 GLN 72 lone 4 79 - 4 - HB2 ASP 26 - HE21 GLN 72 lone 1 82 - 1 - HB3 ASP 26 - HE21 GLN 72 lone 1 73 - 1 - Peak 7011 from nnoeabs.peaks (2.63, 6.96, 110.41 ppm; 3.60 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLN 72 + HE21 GLN 72 OK 100 100 - 100 - 3.5=100 HB3 GLN 81 - HE21 GLN 72 OK 31 100 - 31 - 7019/1.7=7, 2308/3.5=5...(9) HB3 PHE 10 - HE21 GLN 72 OK 20 84 - 24 - 7019/1.7=6, 2.5/7012=3...(12) HB3 ASP 65 - HE21 GLN 72 lone 7 93 - 8 - 7019/1.7=2 HB2 PHE 40 - HE21 GLN 72 lone 6 79 - 8 - 7019/1.7=1 HE2 LYS 13 - HE21 GLN 72 lone 2 61 - 3 - Peak 7012 from nnoeabs.peaks (7.06, 6.96, 110.41 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: * HE22 GLN 72 + HE21 GLN 72 OK 100 100 - 100 - 1.7=100 HD21 ASN 68 - HE21 GLN 72 OK 14 100 - 14 - 1.7/11263=7, 9784=3, ~6918=1 QD PHE 10 - HE21 GLN 72 poor 10 94 - 11 - 2.5/7011=2, 2319/3.5=1, ~7019=1 QE PHE 99 - HE21 GLN 72 lone 8 98 - 9 - 5713=1, 2319/3.5=1 HH2 TRP 48 - HE21 GLN 72 lone 6 96 - 6 - 5629=1 QE PHE 40 - HE21 GLN 72 lone 5 100 - 5 - HE21 GLN 81 - HE21 GLN 72 lone 3 68 - 5 - 4.6/7011=1 HZ PHE 40 - HE21 GLN 72 lone 2 79 - 3 - Peak 7013 from nnoeabs.peaks (7.06, 7.06, 110.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 72 + HE22 GLN 72 OK 100 100 - 100 Peak 7014 from nnoeabs.peaks (7.77, 7.06, 110.41 ppm; 4.72 A): 3 out of 3 assignments used, quality = 0.90: * H GLN 72 + HE22 GLN 72 OK 81 100 - 81 - 6.8=33, 2312/3.5=24...(9) H VAL 102 + HE22 GLN 72 OK 35 100 - 35 - 2312/3.5=9, 2303/3.5=8...(9) HD22 ASN 71 + HE22 GLN 72 OK 21 90 - 23 - 2312/3.5=7, 2271/5.4=4...(7) Peak 7015 from nnoeabs.peaks (4.18, 7.06, 110.41 ppm; 4.92 A): 1 out of 5 assignments used, quality = 0.96: * HA GLN 72 + HE22 GLN 72 OK 96 100 - 96 - 5.4=74, 2313/3.5=27...(15) HA ALA 57 - HE22 GLN 72 OK 19 99 - 19 - 2313/3.5=4, 2304/3.5=4...(8) HA ALA 62 - HE22 GLN 72 OK 17 99 - 17 - 2313/3.5=5, 2304/3.5=4...(6) HA HIS 59 - HE22 GLN 72 OK 17 75 - 22 - 11081/6.8=6, 10443/1.7=6...(7) HB THR 5 - HE22 GLN 72 lone 10 99 - 10 - 2313/3.5=2, 2304/3.5=2...(4) Peak 7016 from nnoeabs.peaks (1.99, 7.06, 110.41 ppm; 4.04 A): 2 out of 15 assignments used, quality = 0.97: * HB2 GLN 72 + HE22 GLN 72 OK 92 100 - 92 - 4.5=70, 3.0/7019=23...(12) HB VAL 69 + HE22 GLN 72 OK 64 92 - 70 - 2.1/9870=13, 3.0/9876=12...(17) HB2 GLU 94 - HE22 GLN 72 OK 25 98 - 26 - 3.0/9876=4, 2314/3.5=3...(11) HB2 GLU 54 - HE22 GLN 72 OK 18 68 - 27 - 3.0/8337=4, 3.0/9454=4...(10) HB ILE 90 - HE22 GLN 72 OK 16 100 - 16 - 2314/3.5=2, 7008/1.7=2...(6) HB3 GLN 27 - HE22 GLN 72 OK 12 97 - 12 - 3.0/9015=1, 7008/1.7=1 HB2 GLN 27 - HE22 GLN 72 OK 12 95 - 12 - 3.0/9015=1, 7008/1.7=1 HB VAL 6 - HE22 GLN 72 lone 9 100 - 9 - 2.1/9870=1, 2314/3.5=1...(4) HB3 GLN 19 - HE22 GLN 72 lone 9 98 - 9 - 7008/1.7=1, 2314/3.5=1...(4) HB3 PRO 100 - HE22 GLN 72 lone 8 100 - 8 - 2314/3.5=1, 2273/5.4=1 HG13 ILE 90 - HE22 GLN 72 poor 8 61 - 12 - 2289/3.5=1, 3.2/9886=1...(5) HB2 LYS 31 - HE22 GLN 72 lone 5 98 - 5 - HG2 PRO 100 - HE22 GLN 72 lone 4 77 - 5 - HG3 PRO 100 - HE22 GLN 72 lone 4 77 - 5 - HB3 GLN 89 - HE22 GLN 72 lone 1 61 - 2 - Peak 7017 from nnoeabs.peaks (2.28, 7.06, 110.41 ppm; 3.23 A): 2 out of 15 assignments used, quality = 0.95: HG2 GLN 72 + HE22 GLN 72 OK 85 96 - 88 - 3.5=77, 1.8/7019=22...(11) * HB3 GLN 72 + HE22 GLN 72 OK 66 100 - 66 - 4.5=36, 3.0/7019=16...(9) HB3 GLU 75 - HE22 GLN 72 OK 21 100 - 21 - 3.0/9945=3, 3.0/9946=3...(11) HB2 GLU 75 - HE22 GLN 72 OK 21 99 - 21 - 3.0/9945=3, 3.0/9946=3...(11) HG3 GLU 54 - HE22 GLN 72 OK 18 95 - 19 - 8337=5, 1.8/8338=3...(6) HG2 GLU 101 - HE22 GLN 72 OK 11 100 - 11 - 10708/1.7=2, ~10708=1 HG3 GLU 101 - HE22 GLN 72 OK 11 100 - 11 - 10708/1.7=2, ~10708=1 HG3 GLU 94 - HE22 GLN 72 poor 9 85 - 10 - 3.7/9876=2, 3.0/7016=2 HG2 GLN 86 - HE22 GLN 72 lone 5 100 - 5 - HB2 GLN 19 - HE22 GLN 72 lone 4 96 - 4 - HB2 GLN 86 - HE22 GLN 72 lone 4 98 - 4 - HB3 GLN 49 - HE22 GLN 72 lone 4 81 - 4 - HG2 GLN 96 - HE22 GLN 72 lone 3 98 - 3 - HG2 GLN 49 - HE22 GLN 72 lone 3 92 - 3 - HG2 GLN 89 - HE22 GLN 72 lone 1 73 - 1 - Peak 7018 from nnoeabs.peaks (2.29, 7.06, 110.41 ppm; 3.23 A): 2 out of 14 assignments used, quality = 0.96: * HG2 GLN 72 + HE22 GLN 72 OK 88 100 - 88 - 3.5=77, 1.8/7019=22...(11) HB3 GLN 72 + HE22 GLN 72 OK 63 96 - 66 - 4.5=36, 3.0/7019=16...(9) HB3 GLU 75 - HE22 GLN 72 OK 18 88 - 21 - 3.0/9945=3, 3.0/9946=3...(11) HB2 GLU 75 - HE22 GLN 72 OK 18 87 - 21 - 3.0/9945=3, 3.0/9946=3...(11) HG3 GLU 54 - HE22 GLN 72 OK 12 71 - 17 - 8337=4, 1.8/8338=3...(6) HG3 GLU 101 - HE22 GLN 72 OK 11 99 - 11 - 10708/1.7=2, ~10708=1 HG2 GLU 101 - HE22 GLN 72 OK 11 98 - 11 - 10708/1.7=2, ~10708=1 HG2 GLN 86 - HE22 GLN 72 lone 5 99 - 5 - HB2 GLN 19 - HE22 GLN 72 lone 3 73 - 4 - HB2 GLN 86 - HE22 GLN 72 lone 3 79 - 4 - HG2 GLN 49 - HE22 GLN 72 lone 3 100 - 3 - HG2 GLN 96 - HE22 GLN 72 lone 2 79 - 3 - HB2 ASP 26 - HE22 GLN 72 lone 1 82 - 1 - HB3 ASP 26 - HE22 GLN 72 lone 1 73 - 1 - Peak 7019 from nnoeabs.peaks (2.63, 7.06, 110.41 ppm; 3.22 A): 3 out of 6 assignments used, quality = 0.92: * HG3 GLN 72 + HE22 GLN 72 OK 87 100 - 87 - 3.5=77, 1.8/7018=13...(11) HB3 GLN 81 + HE22 GLN 72 OK 24 100 - 24 - 7011/1.7=5, 3.0/9876=4...(8) HB3 PHE 10 + HE22 GLN 72 OK 19 84 - 23 - 7011/1.7=4, 141=2...(12) HB3 ASP 65 - HE22 GLN 72 lone 6 93 - 6 - 7011/1.7=1 HB2 PHE 40 - HE22 GLN 72 lone 4 79 - 5 - 7011/1.7=1 HE2 LYS 13 - HE22 GLN 72 lone 1 61 - 2 - Peak 7020 from nnoeabs.peaks (6.96, 7.06, 110.41 ppm; 2.40 A): 1 out of 10 assignments used, quality = 1.00: * HE21 GLN 72 + HE22 GLN 72 OK 100 100 - 100 - 1.7=100 HZ PHE 99 - HE22 GLN 72 lone 6 85 - 7 - HZ3 TRP 48 - HE22 GLN 72 lone 6 94 - 6 - H ALA 57 - HE22 GLN 72 lone 4 91 - 4 - H ILE 61 - HE22 GLN 72 lone 3 96 - 3 - HE22 GLN 19 - HE22 GLN 72 lone 2 91 - 2 - QE PHE 41 - HE22 GLN 72 lone 1 99 - 1 - H LEU 17 - HE22 GLN 72 lone 1 68 - 2 - HD22 ASN 108 - HE22 GLN 72 lone 1 100 - 1 - HD2 HIS 7 - HE22 GLN 72 lone 1 100 - 1 - Peak 7021 from nnoeabs.peaks (8.38, 8.38, 120.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 73 + H ALA 73 OK 100 100 - 100 H GLU 110 + H GLU 110 OK 51 51 - 100 Peak 7022 from nnoeabs.peaks (3.86, 8.38, 120.97 ppm; 3.75 A): 4 out of 18 assignments used, quality = 0.75: * HA VAL 69 + H ALA 73 OK 53 100 - 54 - 9789=13, 2172/4.6=11...(15) HA GLN 81 + H ALA 73 OK 28 100 - 29 - 3.0/7031=5, 6987/4.6=5...(8) HA GLU 94 + H ALA 73 OK 18 99 - 18 - 9871/3.6=3, 6987/4.6=3...(7) HD3 PRO 43 + H ALA 73 OK 10 100 - 10 - 3.0/8488=1, 9871/3.6=1 HA VAL 69 - H GLU 110 lone 5 68 - 7 - 9789=1, 3.6/10479=1 HB3 SER 107 - H ALA 73 lone 5 97 - 5 - HB3 SER 4 - H ALA 73 lone 3 100 - 3 - HD3 PRO 43 - H GLU 110 lone 3 68 - 4 - HA ILE 61 - H ALA 73 lone 3 65 - 4 - 9633/3.6=1 HA3 GLY 32 - H ALA 73 lone 2 81 - 3 - HA GLU 94 - H GLU 110 lone 2 64 - 4 - HB2 SER 107 - H ALA 73 lone 2 81 - 3 - HA GLN 81 - H GLU 110 lone 2 68 - 3 - HB3 SER 4 - H GLU 110 lone 1 67 - 1 - HB3 SER 107 - H GLU 110 lone 1 62 - 1 - HA ILE 61 - H GLU 110 lone 0 37 - 1 - HA3 GLY 32 - H GLU 110 lone 0 47 - 1 - HB2 SER 107 - H GLU 110 lone 0 47 - 1 - Peak 7023 from nnoeabs.peaks (3.95, 8.38, 120.97 ppm; 3.66 A): 3 out of 6 assignments used, quality = 0.72: * HA LEU 70 + H ALA 73 OK 64 100 - 64 - 2327/2.9=25, 2202=13...(11) HB THR 33 + H ALA 73 OK 13 100 - 13 - 2327/2.9=4, 6989/4.6=3...(4) HA3 GLY 30 + H ALA 73 OK 12 79 - 15 - 2.9/7024=4, 2327/2.9=3...(4) HA LEU 70 - H GLU 110 poor 9 68 - 13 - 2202=3, 4.0/9902=2...(4) HB THR 33 - H GLU 110 lone 2 68 - 3 - HA3 GLY 30 - H GLU 110 lone 2 46 - 3 - Peak 7024 from nnoeabs.peaks (8.94, 8.38, 120.97 ppm; 4.20 A): 5 out of 8 assignments used, quality = 0.89: * H ASN 71 + H ALA 73 OK 72 100 - 73 - 3.6/7023=20, 6972=19...(12) H GLY 30 + H ALA 73 OK 25 100 - 25 - 6990/4.6=4, 9898/2.9=4...(9) H ILE 11 + H ALA 73 OK 23 81 - 29 - 4.0/8736=7, 6990/4.6=5...(11) H ALA 24 + H ALA 73 OK 19 92 - 20 - 4.4/11154=4, 9898/2.9=4...(4) H ASN 71 + H GLU 110 OK 13 68 - 19 - 6972=4, 2.9/10490=3...(7) H GLY 30 - H GLU 110 lone 5 67 - 7 - 6380/3.6=1, 3.5/2876=1 H ALA 24 - H GLU 110 lone 4 57 - 8 - 6298/3.6=2, 10810/4.2=1 H ILE 11 - H GLU 110 lone 4 47 - 8 - 4.0/8736=3 Peak 7025 from nnoeabs.peaks (4.59, 8.38, 120.97 ppm; 5.25 A): 5 out of 10 assignments used, quality = 0.90: * HA ASN 71 + H ALA 73 OK 78 100 - 78 - 3.6/7026=25...(11) HA ILE 11 + H ALA 73 OK 30 85 - 36 - 3.2/8736=11, 3.0/7024=6...(9) HA ASN 71 + H GLU 110 OK 15 68 - 22 - 10490=6, 3.6/7003=4...(6) HB THR 37 + H ALA 73 OK 15 100 - 14 - 7040/4.6=5, 6991/4.6=3...(4) HA THR 8 + H ALA 73 OK 13 100 - 13 - 7040/4.6=3, 6991/4.6=2...(4) HA ILE 11 - H GLU 110 poor 6 51 - 12 - 3.2/8736=6 HA PHE 41 - H ALA 73 lone 4 93 - 5 - 7040/4.6=1 HB THR 37 - H GLU 110 lone 4 67 - 5 - 9182/3.6=2 HA THR 8 - H GLU 110 lone 2 68 - 4 - HA PHE 41 - H GLU 110 lone 1 58 - 2 - Peak 7026 from nnoeabs.peaks (7.77, 8.38, 120.97 ppm; 3.11 A): 3 out of 6 assignments used, quality = 0.75: * H GLN 72 + H ALA 73 OK 62 100 - 62 - 4.6=31, 9896/2.9=9...(16) H VAL 102 + H ALA 73 OK 23 100 - 23 - 2271/3.6=4, 9896/2.9=3...(9) HD22 ASN 71 + H ALA 73 OK 15 90 - 17 - 4.4/10490=4, 2271/3.6=3...(5) H GLN 72 - H GLU 110 poor 9 68 - 13 - 7003=4, 3.6/10490=1, 2.9/2279=1 H VAL 102 - H GLU 110 lone 4 67 - 6 - 3.0/2876=1, 4.0/2888=1 HD22 ASN 71 - H GLU 110 lone 2 55 - 3 - 4.4/10490=1 Peak 7027 from nnoeabs.peaks (4.18, 8.38, 120.97 ppm; 3.73 A): 1 out of 10 assignments used, quality = 1.00: * HA GLN 72 + H ALA 73 OK 100 100 - 100 - 3.6=100 HA ALA 57 - H ALA 73 OK 11 99 - 11 - 7042/4.6=3, 10493/3.0=2...(5) HA GLN 72 - H GLU 110 poor 9 68 - 14 - 2.9/7003=3, 2279=3...(4) HA ALA 62 - H ALA 73 lone 9 99 - 9 - 2285/4.6=1, 6996/4.6=1...(4) HA HIS 59 - H ALA 73 poor 8 75 - 11 - 11081/4.6=6 HB THR 5 - H ALA 73 lone 8 99 - 8 - 10493/3.0=1, 7042/4.6=1 HA ALA 57 - H GLU 110 lone 4 64 - 7 - ~6729=2, ~9447=1 HA ALA 62 - H GLU 110 lone 2 66 - 3 - HB THR 5 - H GLU 110 lone 2 64 - 3 - HA HIS 59 - H GLU 110 lone 1 44 - 1 - Peak 7028 from nnoeabs.peaks (1.99, 8.38, 120.97 ppm; 3.58 A): 4 out of 30 assignments used, quality = 0.88: * HB2 GLN 72 + H ALA 73 OK 73 100 - 73 - 4.6=46, 4.0/7026=12...(12) HB VAL 69 + H ALA 73 OK 35 92 - 39 - 3.0/7022=10, 4.4/10479=6...(12) HB2 GLU 94 + H ALA 73 OK 18 98 - 18 - 2292=3, 3.0/7022=3...(7) HB ILE 90 + H ALA 73 OK 15 100 - 15 - 2.1/11154=2, 2273/3.6=2...(4) HB VAL 6 - H ALA 73 lone 9 100 - 9 - 2273/3.6=1, 2.1/2905=1 HB2 GLU 54 - H ALA 73 poor 8 68 - 12 - 2292=2, 4.0/6680=1...(6) HG13 ILE 90 - H ALA 73 poor 8 61 - 13 - 3.2/11154=2, 2292=2...(5) HB3 GLN 27 - H ALA 73 lone 8 97 - 8 - 4.5/9894=2 HB2 GLN 27 - H ALA 73 lone 8 95 - 8 - 4.5/9894=2 HB2 GLN 72 - H GLU 110 poor 7 68 - 11 - 4.0/7003=2, 3.0/2320=2...(6) HB3 PRO 100 - H ALA 73 lone 5 100 - 5 - 2273/3.6=2, 6997/4.6=1 HB3 GLN 19 - H ALA 73 lone 5 98 - 5 - 2273/3.6=1 HB VAL 6 - H GLU 110 lone 5 68 - 7 - 52/4.7=1 HB2 LYS 31 - H ALA 73 lone 3 98 - 3 - HB VAL 69 - H GLU 110 lone 3 57 - 5 - HB3 GLN 27 - H GLU 110 lone 3 62 - 4 - HB2 GLN 27 - H GLU 110 lone 3 60 - 4 - HB2 GLU 94 - H GLU 110 lone 3 64 - 4 - HG3 PRO 100 - H ALA 73 lone 2 77 - 3 - HG2 PRO 100 - H ALA 73 lone 2 77 - 3 - HB3 GLN 89 - H ALA 73 lone 2 61 - 3 - HB ILE 90 - H GLU 110 lone 2 67 - 3 - HB2 GLU 54 - H GLU 110 lone 2 38 - 5 - 4.0/6680=1 HB3 GLN 89 - H GLU 110 lone 1 34 - 3 - HG13 ILE 90 - H GLU 110 lone 1 34 - 3 - HB2 LYS 31 - H GLU 110 lone 1 63 - 1 - HB3 PRO 100 - H GLU 110 lone 1 67 - 1 - HB3 GLN 19 - H GLU 110 lone 1 64 - 1 - HG3 PRO 100 - H GLU 110 lone 0 45 - 1 - HG2 PRO 100 - H GLU 110 lone 0 45 - 1 - Peak 7029 from nnoeabs.peaks (2.28, 8.38, 120.97 ppm; 3.23 A): 6 out of 30 assignments used, quality = 0.92: * HB3 GLN 72 + H ALA 73 OK 66 100 - 66 - 4.6=34, 4.0/7026=10...(16) HG2 GLN 72 + H ALA 73 OK 46 96 - 49 - 2304/3.6=11, 1.8/7031=10...(13) HB3 GLU 75 + H ALA 73 OK 24 100 - 25 - 2368/3.6=3, 4.0/7037=3...(10) HB2 GLU 75 + H ALA 73 OK 24 99 - 25 - 2368/3.6=3, 4.0/7037=3...(10) HG2 GLN 86 + H ALA 73 OK 11 100 - 11 - 2311=2, 2304/3.6=1 HB2 GLN 86 + H ALA 73 OK 10 98 - 10 - 1.8/3057=1, 3.0/2311=1 HG3 GLU 54 - H ALA 73 lone 9 95 - 10 - 1652/4.6=1 HG2 GLU 101 - H ALA 73 lone 9 100 - 9 - 2870/4.6=2, 2275/3.6=1 HG3 GLU 101 - H ALA 73 lone 9 100 - 9 - 2870/4.6=2, 2275/3.6=1 HG3 GLU 94 - H ALA 73 lone 8 85 - 10 - 3.7/7022=2, 3.0/7028=2 HG2 GLN 49 - H ALA 73 lone 6 92 - 7 - 3.5/9363=2 HB3 GLN 72 - H GLU 110 lone 6 68 - 9 - 4.0/7003=2, 3.0/2320=1...(5) HB3 GLN 49 - H ALA 73 lone 6 81 - 7 - 4.5/9363=2, 3.0/8317=1 HG2 GLN 96 - H ALA 73 lone 6 98 - 6 - HB2 GLN 86 - H GLU 110 lone 5 63 - 9 - 1.8/3057=2, ~3058=1...(4) HG2 GLN 72 - H GLU 110 lone 5 61 - 8 - 1.8/2320=2, 2311=1, 5.1/7003=1 HG2 GLN 86 - H GLU 110 lone 5 66 - 7 - 3.0/3057=1, 3355/3.6=1 HB2 GLN 19 - H ALA 73 lone 3 96 - 4 - HB3 GLU 75 - H GLU 110 lone 3 66 - 4 - HB2 GLU 75 - H GLU 110 lone 3 66 - 4 - HG2 GLN 89 - H ALA 73 lone 2 73 - 3 - HG3 GLU 54 - H GLU 110 lone 2 60 - 3 - HG2 GLN 96 - H GLU 110 lone 2 63 - 3 - HG3 GLU 94 - H GLU 110 lone 1 51 - 3 - HG2 GLN 49 - H GLU 110 lone 1 57 - 2 - HB3 GLN 49 - H GLU 110 lone 1 47 - 2 - HG2 GLU 101 - H GLU 110 lone 1 67 - 1 - HG3 GLU 101 - H GLU 110 lone 1 67 - 1 - HG2 GLN 89 - H GLU 110 lone 1 42 - 2 - HB2 GLN 19 - H GLU 110 lone 0 61 - 1 - Peak 7030 from nnoeabs.peaks (2.29, 8.38, 120.97 ppm; 3.23 A): 5 out of 28 assignments used, quality = 0.90: HB3 GLN 72 + H ALA 73 OK 63 96 - 66 - 4.6=34, 4.0/7026=10...(16) * HG2 GLN 72 + H ALA 73 OK 49 100 - 49 - 2304/3.6=12, 1.8/7031=10...(12) HB3 GLU 75 + H ALA 73 OK 21 88 - 24 - 4.0/7037=3, 2295/3.6=3...(10) HB2 GLU 75 + H ALA 73 OK 20 87 - 24 - 4.0/7037=3, 2295/3.6=3...(10) HG2 GLN 86 + H ALA 73 OK 11 99 - 11 - 2311=2, 2304/3.6=1 HG3 GLU 101 - H ALA 73 lone 8 99 - 8 - 2870/4.6=2, 2275/3.6=1 HG2 GLU 101 - H ALA 73 lone 8 98 - 8 - 2870/4.6=2, 2275/3.6=1 HB2 GLN 86 - H ALA 73 lone 8 79 - 10 - 1.8/3057=1, 3.0/2311=1 HG2 GLN 49 - H ALA 73 lone 7 100 - 7 - 3.5/9363=2 HG3 GLU 54 - H ALA 73 lone 6 71 - 9 - HG2 GLN 72 - H GLU 110 lone 6 68 - 8 - 1.8/2320=2, 2311=1, 5.1/7003=1 HB3 GLN 72 - H GLU 110 lone 6 61 - 9 - 4.0/7003=2, 3.0/2320=1...(5) HG2 GLN 86 - H GLU 110 lone 5 65 - 7 - 3.0/3057=1, 3355/3.6=1 HG2 GLN 96 - H ALA 73 lone 5 79 - 6 - HB2 GLN 86 - H GLU 110 lone 4 46 - 8 - 1.8/3057=2, ~3058=1...(4) HB2 GLN 19 - H ALA 73 lone 2 73 - 3 - HB2 ASP 26 - H ALA 73 lone 2 82 - 3 - HB3 ASP 26 - H ALA 73 lone 2 73 - 3 - HB3 GLU 75 - H GLU 110 lone 2 53 - 4 - HB2 GLU 75 - H GLU 110 lone 2 52 - 4 - HG2 GLN 96 - H GLU 110 lone 1 46 - 3 - HG2 GLN 49 - H GLU 110 lone 1 67 - 2 - HG3 GLU 54 - H GLU 110 lone 1 41 - 3 - HG3 GLU 101 - H GLU 110 lone 1 64 - 1 - HG2 GLU 101 - H GLU 110 lone 1 64 - 1 - HB2 ASP 26 - H GLU 110 lone 0 49 - 1 - HB2 GLN 19 - H GLU 110 lone 0 42 - 1 - HB3 ASP 26 - H GLU 110 lone 0 42 - 1 - Peak 7031 from nnoeabs.peaks (2.63, 8.38, 120.97 ppm; 4.13 A): 4 out of 12 assignments used, quality = 0.86: * HG3 GLN 72 + H ALA 73 OK 72 100 - 72 - 2320=23, 2313/3.6=21...(14) HB3 GLN 81 + H ALA 73 OK 34 100 - 34 - 2276/3.6=9, 3.0/7022=7...(7) HB3 PHE 10 + H ALA 73 OK 16 84 - 19 - 2276/3.6=3, 7000/4.6=3...(5) HG3 GLN 72 + H GLU 110 OK 10 68 - 15 - 2320=4, 5.1/7003=2...(6) HB3 ASP 65 - H ALA 73 lone 8 93 - 8 - 2276/3.6=1, 7000/4.6=1 HB2 PHE 40 - H ALA 73 lone 6 79 - 7 - 2276/3.6=1 HE2 LYS 13 - H ALA 73 lone 3 61 - 5 - HB3 GLN 81 - H GLU 110 lone 2 67 - 3 - HB3 PHE 10 - H GLU 110 lone 1 50 - 3 - HB2 PHE 40 - H GLU 110 lone 1 46 - 3 - HE2 LYS 13 - H GLU 110 lone 1 34 - 3 - HB3 ASP 65 - H GLU 110 lone 1 58 - 2 - Peak 7034 from nnoeabs.peaks (3.81, 8.38, 120.97 ppm; 3.22 A): 1 out of 18 assignments used, quality = 1.00: * HA ALA 73 + H ALA 73 OK 100 100 - 100 - 3.0=100 HA LYS 84 - H ALA 73 OK 19 100 - 20 - 2329/2.9=4, 2.9/6680=3...(6) HA LYS 98 - H ALA 73 OK 10 100 - 10 - 2329/2.9=2, 3.7/9901=2 HA ALA 73 - H GLU 110 poor 9 68 - 13 - 2321=3, 2.1/2328=2...(4) HB2 PHE 79 - H ALA 73 lone 8 90 - 9 - 2329/2.9=2, 7044/4.6=1 HB2 SER 105 - H ALA 73 lone 3 100 - 3 - HB3 SER 105 - H ALA 73 lone 3 100 - 3 - HA LYS 84 - H GLU 110 lone 3 67 - 4 - HB3 TRP 16 - H ALA 73 lone 2 71 - 3 - HA3 GLY 32 - H ALA 73 lone 2 88 - 2 - HB2 PHE 79 - H GLU 110 lone 1 55 - 2 - HB3 SER 107 - H ALA 73 lone 1 63 - 2 - HA LYS 98 - H GLU 110 lone 1 68 - 1 - HB2 SER 105 - H GLU 110 lone 1 68 - 1 - HB3 SER 105 - H GLU 110 lone 1 68 - 1 - HB3 TRP 16 - H GLU 110 lone 0 41 - 1 - HA3 GLY 32 - H GLU 110 lone 0 53 - 1 - HB3 SER 107 - H GLU 110 lone 0 36 - 0 - Peak 7035 from nnoeabs.peaks (1.52, 8.38, 120.97 ppm; 2.68 A): 2 out of 18 assignments used, quality = 0.90: * QB ALA 73 + H ALA 73 OK 85 100 - 85 - 2.9=77, 3.6/7036=6...(12) HG LEU 12 + H ALA 73 OK 35 100 - 36 - 2.1/8488=9, 2323/3.0=4...(14) HG LEU 109 - H ALA 73 OK 17 99 - 17 - 2323/3.0=2, 3.0/3018=1...(7) HB3 LEU 109 - H GLU 110 OK 16 45 - 36 - 4.2=26, 3.0/3002=7...(4) HB3 LYS 84 - H ALA 73 OK 15 100 - 15 - 3.0/7034=2, 3228/3.0=2...(4) HB3 LEU 109 - H ALA 73 OK 12 77 - 16 - 3.0/3002=2, 1.8/3010=1...(5) HG LEU 109 - H GLU 110 OK 11 65 - 17 - 3.7/3002=6, 3007/4.2=4...(4) HB3 LEU 83 - H ALA 73 poor 9 73 - 12 - 3.1/8488=3, 4.0/7037=1...(4) QB ALA 73 - H GLU 110 poor 8 68 - 12 - 2328=3, 2.1/2321=1, 3.6/7043=1 HG LEU 12 - H GLU 110 lone 5 67 - 7 - 2.1/8488=1, 2999/3.6=1 HD2 LYS 88 - H ALA 73 lone 4 100 - 4 - HD3 LYS 88 - H ALA 73 lone 4 100 - 4 - HB3 LYS 84 - H GLU 110 lone 2 66 - 3 - HB3 LYS 58 - H GLU 110 lone 2 47 - 5 - HD2 LYS 88 - H GLU 110 lone 1 67 - 2 - HD3 LYS 88 - H GLU 110 lone 1 67 - 2 - HB3 LYS 58 - H ALA 73 lone 1 81 - 2 - HB3 LEU 83 - H GLU 110 lone 1 42 - 2 - Peak 7036 from nnoeabs.peaks (8.47, 8.38, 120.97 ppm; 3.17 A): 3 out of 16 assignments used, quality = 0.74: * H THR 74 + H ALA 73 OK 62 100 - 62 - 4.6=32, 2331/2.9=15...(14) H ASP 82 + H ALA 73 OK 18 98 - 19 - 3.6/7022=3, 9887/3.6=3...(7) H ASN 78 + H ALA 73 OK 16 91 - 17 - 6694=4, 2331/2.9=2...(7) H THR 74 - H GLU 110 poor 9 68 - 14 - 7043=4, 3.6/2328=1...(5) H LEU 55 - H ALA 73 poor 8 75 - 11 - 6694=2, 2331/2.9=1 H HIS 7 - H ALA 73 lone 8 100 - 8 - 7004/4.6=1, 9887/3.6=1 H ASN 78 - H GLU 110 poor 6 56 - 11 - 7107=2, 3.6/2418=2...(4) H ALA 22 - H ALA 73 lone 6 95 - 6 - 2324/3.0=1, 2331/2.9=1 H SER 9 - H ALA 73 lone 4 73 - 5 - H LEU 55 - H GLU 110 lone 3 44 - 6 - 6694=1 H HIS 7 - H GLU 110 lone 2 68 - 3 - H ASP 82 - H GLU 110 lone 1 63 - 2 - H ALA 22 - H GLU 110 lone 1 60 - 1 - H ASP 46 - H ALA 73 lone 1 59 - 1 - H SER 9 - H GLU 110 lone 0 42 - 1 - H ASP 46 - H GLU 110 lone 0 33 - 1 - Peak 7037 from nnoeabs.peaks (7.53, 8.38, 120.97 ppm; 5.01 A): 7 out of 16 assignments used, quality = 0.91: * H GLU 75 + H ALA 73 OK 64 100 - 64 - 2280/3.6=18, 7049/4.6=16...(14) H LEU 83 + H ALA 73 OK 43 99 - 44 - 2280/3.6=8, 7054=8...(12) H ALA 95 + H ALA 73 OK 21 100 - 21 - 3.6/7022=5, 2280/3.6=4...(7) H GLN 86 + H ALA 73 OK 15 82 - 18 - 10020/3.0=4, 2280/3.6=2...(6) HD21 ASN 78 + H ALA 73 OK 12 75 - 17 - 7049/4.6=5, 5.6/7036=3...(5) H GLU 75 + H GLU 110 OK 12 68 - 18 - 4.6/7043=3, 4.4/8486=3...(6) H GLN 49 + H ALA 73 OK 11 63 - 18 - 3.0/8317=3, 6.8/9363=2...(7) HD22 ASN 87 - H ALA 73 lone 7 96 - 7 - 10487/7025=2 H LEU 83 - H GLU 110 lone 6 65 - 9 - 7054=1 H GLN 86 - H GLU 110 lone 5 49 - 10 - 7499/3.6=3, 4.0/3057=2 HZ2 TRP 42 - H ALA 73 lone 4 87 - 5 - 10817/2438=1 HD22 ASN 87 - H GLU 110 lone 4 61 - 7 - 7544/3.6=2, 7543/4.7=2 H ALA 95 - H GLU 110 lone 4 67 - 5 - 4.2/9486=1 HD21 ASN 78 - H GLU 110 lone 2 44 - 5 - 5.6/7107=2 H GLN 49 - H GLU 110 lone 2 36 - 5 - HZ2 TRP 42 - H GLU 110 lone 1 52 - 3 - 10817/2438=1 Peak 7038 from nnoeabs.peaks (8.47, 8.47, 115.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + H THR 74 OK 100 100 - 100 Peak 7040 from nnoeabs.peaks (4.59, 8.47, 115.55 ppm; 4.82 A): 3 out of 5 assignments used, quality = 0.82: * HA ASN 71 + H THR 74 OK 75 100 - 75 - 2339/4.0=23, 10488=22...(9) HB THR 37 + H THR 74 OK 20 100 - 20 - 2339/4.0=7, 2.1/9176=5...(5) HA THR 8 + H THR 74 OK 11 100 - 11 - 2339/4.0=2, 9339/8657=2...(4) HA ILE 11 - H THR 74 lone 8 85 - 9 - 7025/4.6=4, 2339/4.0=2 HA PHE 41 - H THR 74 lone 4 93 - 5 - 2339/4.0=1 Peak 7042 from nnoeabs.peaks (4.18, 8.47, 115.55 ppm; 4.31 A): 2 out of 5 assignments used, quality = 0.68: * HA GLN 72 + H THR 74 OK 61 100 - 61 - 9887=16, 3.6/7043=15...(11) HA ALA 57 + H THR 74 OK 19 99 - 19 - 2.1/9533=5, 7053/4.6=3...(7) HB THR 5 - H THR 74 lone 7 99 - 7 - 10493/3.6=2, 7027/4.6=1 HA ALA 62 - H THR 74 lone 7 99 - 7 - 10493/3.6=2, 7027/4.6=1 HA HIS 59 - H THR 74 lone 5 75 - 6 - 7027/4.6=1, 11081/7004=1 Peak 7043 from nnoeabs.peaks (8.38, 8.47, 115.55 ppm; 3.32 A): 6 out of 7 assignments used, quality = 0.86: * H ALA 73 + H THR 74 OK 67 100 - 67 - 4.6=37, 2.9/2331=16...(14) H ILE 77 + H THR 74 OK 24 70 - 35 - 7100=4, 3.6/7046=4...(13) H ASP 53 + H THR 74 OK 17 100 - 17 - 6674=4, 2328/3.6=2...(6) H TRP 48 + H THR 74 OK 14 71 - 19 - 5.6/9913=5, 7.5/8657=4...(7) H GLU 110 + H THR 74 OK 13 85 - 15 - 7036=3, 2328/3.6=2...(5) H VAL 103 + H THR 74 OK 11 100 - 11 - 2328/3.6=2, 3.5/7047=2...(4) H ASP 18 - H THR 74 lone 6 92 - 7 - 6674=1 Peak 7044 from nnoeabs.peaks (3.81, 8.47, 115.55 ppm; 4.65 A): 1 out of 9 assignments used, quality = 1.00: * HA ALA 73 + H THR 74 OK 100 100 - 100 - 3.6=100 HB2 PHE 79 - H THR 74 OK 24 90 - 27 - 2501/3.0=5, ~2510=4...(10) HA LYS 84 - H THR 74 OK 22 100 - 22 - 2329/3.6=5, 7034/4.6=4...(6) HA LYS 98 - H THR 74 lone 9 100 - 9 - 2329/3.6=3, 7034/4.6=2 HB3 TRP 16 - H THR 74 lone 6 71 - 8 - 8834/4.0=2 HB2 SER 105 - H THR 74 lone 6 100 - 6 - HB3 SER 105 - H THR 74 lone 6 100 - 6 - HA3 GLY 32 - H THR 74 lone 2 88 - 3 - HB3 SER 107 - H THR 74 lone 1 63 - 2 - Peak 7045 from nnoeabs.peaks (1.52, 8.47, 115.55 ppm; 3.37 A): 4 out of 9 assignments used, quality = 0.94: * QB ALA 73 + H THR 74 OK 91 100 - 91 - 3.6=85, 2.9/7036=12...(11) HG LEU 12 + H THR 74 OK 17 100 - 17 - 2323/3.6=5, 2.1/9908=4...(5) HB3 LEU 83 + H THR 74 OK 10 73 - 14 - 4.0/7049=3, 3.1/9908=3...(4) HG LEU 109 + H THR 74 OK 10 99 - 10 - 2323/3.6=2, 3.7/7047=1 HB3 LYS 84 - H THR 74 lone 10 100 - 10 - 3228/3.6=3, 3.0/7044=2 HB3 LEU 109 - H THR 74 poor 9 77 - 12 - 2323/3.6=2, 3.0/7047=2...(4) HD3 LYS 88 - H THR 74 lone 4 100 - 4 - HD2 LYS 88 - H THR 74 lone 4 100 - 4 - HB3 LYS 58 - H THR 74 lone 2 81 - 2 - Peak 7046 from nnoeabs.peaks (3.54, 8.47, 115.55 ppm; 3.58 A): 1 out of 8 assignments used, quality = 1.00: * HA THR 74 + H THR 74 OK 100 100 - 100 - 3.0=100 HA VAL 76 - H THR 74 OK 41 85 - 48 - 2332=7, 3.2/7048=5...(22) HA TRP 48 - H THR 74 OK 19 65 - 29 - 4.6/9913=8, 6.4/8657=8...(8) HD2 PRO 43 - H THR 74 OK 14 96 - 15 - 3.0/9908=2, 2341/4.0=2...(4) HA GLU 56 - H THR 74 lone 9 100 - 9 - 3.6/6731=1, 3.0/6715=1 HA PRO 43 - H THR 74 lone 7 77 - 9 - 2.3/9908=2, ~8497=1 HA ILE 67 - H THR 74 lone 6 94 - 6 - 9892/3.6=1 HB3 TRP 60 - H THR 74 lone 2 75 - 3 - Peak 7047 from nnoeabs.peaks (4.23, 8.47, 115.55 ppm; 3.31 A): 1 out of 11 assignments used, quality = 0.74: * HB THR 74 + H THR 74 OK 74 100 - 74 - 4.0=55, 2.1/7048=12...(12) HA VAL 102 - H THR 74 poor 10 96 - 10 - 10494/3.6=2, 2876/4.6=2 HA LEU 109 - H THR 74 poor 8 71 - 11 - 3.6/7043=2, 3.0/7045=1...(4) HA VAL 29 - H THR 74 lone 7 99 - 7 - 10494/3.6=2 HA ALA 47 - H THR 74 lone 7 100 - 7 - 3.6/7043=2 HA ILE 28 - H THR 74 lone 5 85 - 6 - HA HIS 59 - H THR 74 lone 3 94 - 3 - HA ALA 24 - H THR 74 lone 3 84 - 3 - HA SER 38 - H THR 74 lone 2 98 - 2 - HB THR 5 - H THR 74 lone 1 61 - 2 - HA3 GLY 106 - H THR 74 lone 1 100 - 1 - Peak 7048 from nnoeabs.peaks (0.96, 8.47, 115.55 ppm; 3.75 A): 2 out of 8 assignments used, quality = 0.96: * QG2 THR 74 + H THR 74 OK 93 100 - 93 - 4.0=84, 2.1/7047=24...(10) QG1 VAL 76 + H THR 74 OK 46 91 - 51 - 2345=7, 9905/3.6=6...(15) HG3 LYS 52 - H THR 74 OK 20 90 - 22 - 9906/3.6=4, 9905/3.6=4...(8) QG1 VAL 14 - H THR 74 OK 16 97 - 16 - 2.1/8815=3, 9905/3.6=3...(6) HG13 ILE 28 - H THR 74 OK 12 99 - 12 - 2343/4.0=2, 9906/3.6=1...(5) QG1 VAL 25 - H THR 74 OK 10 98 - 10 - 8953/3.6=2, 8944/3.6=2 HB2 LEU 15 - H THR 74 lone 9 100 - 9 - 9906/3.6=1, 9905/3.6=1 QG2 THR 37 - H THR 74 poor 8 68 - 11 - 2.1/7040=4, 9176=2, 9183/4.0=1 Peak 7049 from nnoeabs.peaks (7.53, 8.47, 115.55 ppm; 3.69 A): 3 out of 8 assignments used, quality = 0.85: * H GLU 75 + H THR 74 OK 73 100 - 73 - 4.6=50, 4.4/2340=13...(13) H LEU 83 + H THR 74 OK 28 99 - 29 - 7056=5, 2344/4.0=3...(12) HD21 ASN 78 + H THR 74 OK 22 75 - 30 - 8515/4.0=8, 1.7/9913=6...(8) H GLN 86 - H THR 74 lone 7 82 - 8 - 10020/3.6=2 H ALA 95 - H THR 74 lone 6 100 - 6 - 7037/4.6=1 H GLN 49 - H THR 74 lone 6 63 - 9 - 3.6/7046=2, 4.6/7043=2 HD22 ASN 87 - H THR 74 lone 4 96 - 4 - 10487/7040=2 HZ2 TRP 42 - H THR 74 lone 3 87 - 4 - Peak 7051 from nnoeabs.peaks (7.53, 7.53, 118.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 75 + H GLU 75 OK 100 100 - 100 H LEU 83 + H LEU 83 OK 97 97 - 100 Peak 7053 from nnoeabs.peaks (4.18, 7.53, 118.75 ppm; 4.13 A): 3 out of 10 assignments used, quality = 0.81: * HA GLN 72 + H GLU 75 OK 65 100 - 66 - 2280=24, 9943/4.9=13...(15) HA GLN 72 + H LEU 83 OK 31 99 - 31 - 2280=11, 9887/4.6=4...(9) HA ALA 57 + H GLU 75 OK 23 99 - 23 - 9943/4.9=4, 7042/4.6=4...(8) HA ALA 62 - H GLU 75 lone 8 99 - 8 - 9943/4.9=1, 7042/4.6=1...(4) HB THR 5 - H GLU 75 lone 7 99 - 7 - 7042/4.6=1, 7068/4.6=1...(4) HA ALA 57 - H LEU 83 lone 6 96 - 7 - ~9537=2, ~6732=1 HA ALA 62 - H LEU 83 lone 6 97 - 6 - 9649/3.0=2 HA HIS 59 - H GLU 75 lone 3 75 - 4 - HB THR 5 - H LEU 83 lone 2 96 - 2 - HA HIS 59 - H LEU 83 lone 1 72 - 1 - Peak 7054 from nnoeabs.peaks (8.38, 7.53, 118.75 ppm; 4.74 A): 8 out of 14 assignments used, quality = 0.95: * H ALA 73 + H GLU 75 OK 61 100 - 61 - 3.6/2280=17, 4.6/7049=14...(14) H ALA 73 + H LEU 83 OK 41 99 - 42 - 7037=9, 3.6/2280=8...(9) H ILE 77 + H GLU 75 OK 37 70 - 53 - 7089/4.6=15...(12) H ASP 53 + H GLU 75 OK 23 100 - 23 - 6674/4.6=4, 6672/4.9=3...(10) H ILE 77 + H LEU 83 OK 22 66 - 33 - 4.2/11257=5, 4.0/9966=5...(11) H ASP 53 + H LEU 83 OK 18 98 - 18 - 6673/4.5=5, 6657/3.0=3...(5) H VAL 103 + H GLU 75 OK 14 100 - 14 - 8486/4.4=3, 7043/4.6=2...(5) H GLU 110 + H GLU 75 OK 14 85 - 16 - 7043/4.6=3, 7037=2...(5) H TRP 48 - H GLU 75 poor 8 71 - 12 - 7043/4.6=3, 9294/3.6=3 H ASP 18 - H GLU 75 lone 8 92 - 9 - 7043/4.6=1 H GLU 110 - H LEU 83 lone 7 82 - 8 - 7037=1 H VAL 103 - H LEU 83 lone 7 98 - 7 - 7287/3.6=2 H TRP 48 - H LEU 83 lone 7 68 - 10 - 9313/4.7=3, 9313/4.7=2 H ASP 18 - H LEU 83 lone 6 89 - 6 - 6673/4.5=1 Peak 7055 from nnoeabs.peaks (3.81, 7.53, 118.75 ppm; 4.97 A): 4 out of 18 assignments used, quality = 0.94: * HA ALA 73 + H GLU 75 OK 60 100 - 60 - 2325/4.6=21, 3.6/7049=20...(10) HA LYS 84 + H LEU 83 OK 54 98 - 55 - 10664=10, 2.9/10560=9...(18) HB2 PHE 79 + H LEU 83 OK 45 86 - 53 - 2505/3.0=7, 10554/4.0=7...(15) HA ALA 73 + H LEU 83 OK 38 99 - 39 - 3.6/7049=8, 8490/4.7=7...(12) HA LYS 84 - H GLU 75 OK 26 100 - 26 - 10664=5, 7044/4.6=3...(8) HB2 PHE 79 - H GLU 75 OK 22 90 - 25 - 7069/4.6=7, 2501/3.6=5...(7) HB3 TRP 16 - H LEU 83 OK 12 68 - 18 - 10392/4.6=3, 11230/4.3=2...(8) HA LYS 98 - H GLU 75 lone 8 100 - 8 - 7069/4.6=2, 7044/4.6=1 HA LYS 98 - H LEU 83 lone 7 99 - 7 - 7451/4.5=1 HB3 TRP 16 - H GLU 75 lone 7 71 - 9 - 8834/4.2=2, 7069/4.6=1 HB2 SER 105 - H GLU 75 lone 6 100 - 6 - 7069/4.6=2 HB3 SER 105 - H GLU 75 lone 6 100 - 6 - 7069/4.6=2 HB2 SER 105 - H LEU 83 lone 5 99 - 5 - HB3 SER 105 - H LEU 83 lone 5 99 - 5 - HA3 GLY 32 - H GLU 75 lone 2 88 - 3 - HA3 GLY 32 - H LEU 83 lone 2 85 - 2 - HB3 SER 107 - H GLU 75 lone 1 63 - 2 - HB3 SER 107 - H LEU 83 lone 1 60 - 2 - Peak 7056 from nnoeabs.peaks (8.47, 7.53, 118.75 ppm; 3.64 A): 4 out of 16 assignments used, quality = 0.95: * H THR 74 + H GLU 75 OK 71 100 - 71 - 4.6=48, 2340/4.4=12...(13) H ASP 82 + H LEU 83 OK 62 95 - 65 - 4.6=48, 10363/4.3=15...(6) H THR 74 + H LEU 83 OK 30 99 - 31 - 7049=9, 4.0/2344=3...(11) H ASP 82 + H GLU 75 OK 30 98 - 31 - 10361=9, 2357/3.0=3...(11) H ASN 78 - H GLU 75 OK 29 91 - 33 - 2357/3.0=8, 4.1/2482=3...(10) H LEU 55 - H GLU 75 OK 15 75 - 20 - 3.6/7060=4, 2357/3.0=4...(6) H ASN 78 - H LEU 83 OK 14 87 - 16 - 10390/3.6=4, 3.9/9966=3...(4) H LEU 55 - H LEU 83 poor 9 72 - 12 - 3.6/7060=2, 6696/4.5=1 H ALA 22 - H GLU 75 lone 6 95 - 7 - H ALA 22 - H LEU 83 lone 6 92 - 6 - 10390/3.6=2 H HIS 7 - H GLU 75 lone 5 100 - 5 - H SER 9 - H GLU 75 lone 3 73 - 3 - H HIS 7 - H LEU 83 lone 2 99 - 2 - H ASP 46 - H GLU 75 lone 2 59 - 3 - H SER 9 - H LEU 83 lone 1 70 - 1 - H ASP 46 - H LEU 83 lone 1 56 - 1 - Peak 7057 from nnoeabs.peaks (3.54, 7.53, 118.75 ppm; 4.67 A): 2 out of 16 assignments used, quality = 1.00: * HA THR 74 + H GLU 75 OK 100 100 - 100 - 3.6=100 HA VAL 76 + H GLU 75 OK 51 85 - 60 - 3.0/7072=16...(13) HA THR 74 - H LEU 83 OK 34 99 - 35 - 3.0/7049=8, 3.0/2344=6...(12) HA VAL 76 - H LEU 83 OK 31 82 - 38 - 3.0/7072=6, 3.2/11257=6...(12) HA GLU 56 - H GLU 75 OK 15 100 - 15 - 9939/3.0=3, 1707/4.9=2...(6) HD2 PRO 43 - H GLU 75 OK 13 96 - 14 - 2341/4.4=2, 7078/4.6=2...(6) HA PRO 43 - H LEU 83 poor 8 74 - 11 - 2.3/10540=2, ~10536=2...(4) HD2 PRO 43 - H LEU 83 lone 8 93 - 9 - 3.0/10540=2, ~10536=2, ~9564=2 HA GLU 56 - H LEU 83 lone 8 99 - 8 - 9527/3.0=2, ~6716=1 HA TRP 48 - H GLU 75 poor 8 65 - 12 - 7046/4.6=3, 2341/4.4=2 HA PRO 43 - H GLU 75 lone 8 77 - 10 - 7078/4.6=1, 2.3/10540=1...(5) HA TRP 48 - H LEU 83 poor 7 62 - 12 - 9319/4.7=3, 9319/4.7=3 HA ILE 67 - H LEU 83 lone 6 91 - 6 - 2092/4.0=2, 4.0/10539=1, ~6868=1 HA ILE 67 - H GLU 75 lone 5 94 - 5 - HB3 TRP 60 - H GLU 75 lone 2 75 - 3 - HB3 TRP 60 - H LEU 83 lone 1 72 - 2 - Peak 7058 from nnoeabs.peaks (4.23, 7.53, 118.75 ppm; 3.61 A): 2 out of 22 assignments used, quality = 0.80: * HB THR 74 + H GLU 75 OK 74 100 - 74 - 4.4=55, 2.1/2349=13...(10) HB THR 74 + H LEU 83 OK 21 99 - 21 - 2344=7, 4.0/7049=4...(5) HA VAL 102 - H GLU 75 lone 6 96 - 6 - 7047/4.6=1 HA ILE 28 - H GLU 75 lone 6 85 - 6 - 748/4.2=1 HA VAL 29 - H GLU 75 lone 5 99 - 5 - 7047/4.6=1 HA LEU 109 - H GLU 75 lone 4 71 - 6 - 7047/4.6=1 HA ALA 47 - H GLU 75 lone 4 100 - 4 - HA ALA 47 - H LEU 83 lone 3 99 - 4 - 9292/4.3=1 HA ILE 28 - H LEU 83 lone 3 82 - 3 - HA SER 38 - H LEU 83 lone 2 95 - 3 - HA VAL 102 - H LEU 83 lone 2 93 - 2 - HA SER 38 - H GLU 75 lone 2 98 - 2 - HA LEU 109 - H LEU 83 lone 2 68 - 3 - HA HIS 59 - H GLU 75 lone 2 94 - 2 - HA ALA 24 - H GLU 75 lone 2 84 - 2 - HA VAL 29 - H LEU 83 lone 2 97 - 2 - HB THR 5 - H GLU 75 lone 1 61 - 2 - HA3 GLY 106 - H GLU 75 lone 1 100 - 1 - HA HIS 59 - H LEU 83 lone 1 91 - 1 - HA ALA 24 - H LEU 83 lone 1 80 - 1 - HA3 GLY 106 - H LEU 83 lone 1 98 - 1 - HB THR 5 - H LEU 83 lone 0 58 - 1 - Peak 7059 from nnoeabs.peaks (0.96, 7.53, 118.75 ppm; 3.88 A): 2 out of 16 assignments used, quality = 0.96: * QG2 THR 74 + H GLU 75 OK 92 100 - 92 - 4.2=82, 2.1/2344=20...(13) QG1 VAL 76 + H GLU 75 OK 49 91 - 55 - 2.1/11257=12...(13) QG2 THR 74 - H LEU 83 OK 24 99 - 24 - 2.1/2344=5, 4.0/7049=5...(6) QG1 VAL 76 - H LEU 83 OK 23 87 - 26 - 2.1/11257=5, 3.9/7072=4...(8) HG13 ILE 28 - H GLU 75 OK 13 99 - 13 - 2343/4.4=2, 9938/3.0=2...(5) QG1 VAL 14 - H GLU 75 OK 13 97 - 13 - 9938/3.0=2, 7081/4.6=2...(7) HG3 LYS 52 - H GLU 75 OK 13 90 - 14 - 7048/4.6=2, 9938/3.0=2...(5) QG1 VAL 25 - H GLU 75 OK 11 98 - 11 - 9938/3.0=2, 9948/4.9=1 HB2 LEU 15 - H GLU 75 lone 7 100 - 7 - 9938/3.0=1 QG2 THR 37 - H GLU 75 poor 7 68 - 10 - 9176/4.6=1, 9183/4.4=1 HG3 LYS 52 - H LEU 83 lone 7 86 - 8 - HG13 ILE 28 - H LEU 83 lone 6 97 - 6 - HB2 LEU 15 - H LEU 83 lone 5 98 - 5 - QG1 VAL 25 - H LEU 83 lone 5 95 - 5 - QG1 VAL 14 - H LEU 83 lone 4 94 - 4 - QG2 THR 37 - H LEU 83 lone 3 64 - 4 - Peak 7060 from nnoeabs.peaks (4.05, 7.53, 118.75 ppm; 3.79 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 75 + H GLU 75 OK 100 100 - 100 - 3.0=100 HA GLU 54 - H GLU 75 OK 32 98 - 33 - 2384/4.9=5, 8339/4.2=3...(15) HA GLU 75 - H LEU 83 OK 30 99 - 31 - 2350=6, 3.8/7064=5...(12) HA GLU 54 - H LEU 83 OK 12 95 - 13 - 6684/4.5=2, 1620/4.6=1...(4) HB THR 8 - H GLU 75 lone 2 77 - 3 - HB THR 8 - H LEU 83 lone 1 74 - 1 - Peak 7061 from nnoeabs.peaks (2.27, 7.53, 118.75 ppm; 3.38 A): 2 out of 32 assignments used, quality = 0.98: * HB2 GLU 75 + H GLU 75 OK 85 100 - 85 - 4.0=62, 3.0/7064=15...(17) HB3 GLU 75 + H GLU 75 OK 85 100 - 85 - 4.0=62, 3.0/7064=15...(17) HG3 GLU 54 - H GLU 75 OK 30 99 - 30 - 1647/3.0=6, 1.8/2376=4...(10) HB3 GLN 72 - H GLU 75 OK 27 99 - 27 - 3.0/2280=10, 4.6/7037=3...(8) HB3 GLU 75 - H LEU 83 OK 24 99 - 24 - 3.0/7064=5, 3.0/7060=4...(8) HB2 GLU 75 - H LEU 83 OK 24 99 - 24 - 3.0/7064=5, 3.0/7060=4...(8) HB2 GLN 86 - H LEU 83 OK 21 98 - 21 - 10532/3.0=3, 4.6/9944=3...(12) HG2 GLN 86 - H LEU 83 OK 21 93 - 22 - 3.5/9944=3, 10532/3.0=3...(11) HG2 GLN 72 - H GLU 75 OK 17 87 - 20 - 4.1/2280=8, 3.0/2601=1...(5) HG3 GLU 94 - H GLU 75 OK 16 95 - 17 - 1.8/2615=4, 2622=2...(6) HB3 GLN 72 - H LEU 83 OK 16 97 - 16 - 3.0/2280=5, 4.6/7037=2...(5) HG3 GLU 94 - H LEU 83 OK 15 92 - 16 - 1.8/2615=3, 4.9/7185=2...(5) HG2 GLN 96 - H LEU 83 OK 14 98 - 14 - 4.8/7203=2, 10532/3.0=2 HG2 GLU 101 - H GLU 75 OK 13 98 - 13 - 10950/4.9=4, 3.0/7063=1 HG2 GLN 96 - H GLU 75 OK 13 100 - 13 - 4.8/7203=2, 3.5/7065=1...(4) HG3 GLU 101 - H GLU 75 OK 13 98 - 13 - 10950/4.9=4, 3.0/7063=1 HB2 GLN 86 - H GLU 75 OK 11 100 - 11 - 1.8/3343=1, 2362/3.0=1 HG2 GLN 86 - H GLU 75 OK 11 96 - 12 - 3.5/9944=1, 1.8/3361=1, 3352=1 HB3 GLN 49 - H GLU 75 OK 11 92 - 12 - 9372/4.9=2, 1368/4.0=2...(5) HG3 GLU 54 - H LEU 83 OK 11 97 - 11 - 1.8/2376=1, 1652/4.6=1...(4) HG2 GLN 72 - H LEU 83 poor 9 83 - 11 - 4.1/2280=4, 9880/4.7=2 HG2 GLN 49 - H GLU 75 poor 8 81 - 10 - 1375/4.0=2, 1375/4.0=2...(4) HG2 GLU 101 - H LEU 83 lone 5 95 - 5 - HG3 GLU 101 - H LEU 83 lone 5 95 - 5 - HG2 GLN 89 - H GLU 75 lone 4 87 - 5 - HB2 GLN 19 - H GLU 75 lone 4 99 - 4 - HG2 GLN 89 - H LEU 83 lone 4 83 - 5 - HB3 GLN 49 - H LEU 83 lone 4 89 - 4 - HG3 GLN 89 - H GLU 75 lone 3 70 - 4 - HB2 GLN 19 - H LEU 83 lone 3 97 - 3 - HG2 GLN 49 - H LEU 83 lone 3 77 - 3 - HG3 GLN 89 - H LEU 83 lone 3 66 - 4 - Peak 7062 from nnoeabs.peaks (2.27, 7.53, 118.75 ppm; 3.38 A): 2 out of 32 assignments used, quality = 0.98: * HB3 GLU 75 + H GLU 75 OK 85 100 - 85 - 4.0=62, 3.0/7064=15...(17) HB2 GLU 75 + H GLU 75 OK 85 100 - 85 - 4.0=62, 3.0/7064=15...(17) HG3 GLU 54 - H GLU 75 OK 30 99 - 30 - 1647/3.0=6, 1.8/2376=4...(10) HB3 GLN 72 - H GLU 75 OK 27 100 - 27 - 3.0/2280=10, 4.6/7037=3...(8) HB3 GLU 75 - H LEU 83 OK 24 99 - 24 - 3.0/7064=5, 3.0/7060=4...(8) HB2 GLU 75 - H LEU 83 OK 24 99 - 24 - 3.0/7064=5, 3.0/7060=4...(8) HG2 GLN 86 - H LEU 83 OK 21 94 - 22 - 3.5/9944=3, 10532/3.0=3...(11) HB2 GLN 86 - H LEU 83 OK 21 98 - 21 - 10532/3.0=3, 4.6/9944=3...(12) HG2 GLN 72 - H GLU 75 OK 17 88 - 20 - 4.1/2280=8, 3.0/2601=1...(5) HG3 GLU 94 - H GLU 75 OK 16 94 - 17 - 1.8/2615=4, 2622=2...(6) HB3 GLN 72 - H LEU 83 OK 16 98 - 16 - 3.0/2280=5, 4.6/7037=2...(5) HG3 GLU 94 - H LEU 83 OK 15 91 - 16 - 1.8/2615=3, 4.9/7185=2...(5) HG2 GLN 96 - H LEU 83 OK 13 98 - 14 - 4.8/7203=2, 10532/3.0=2 HG2 GLU 101 - H GLU 75 OK 13 99 - 13 - 10950/4.9=4, 3.0/7063=1 HG3 GLU 101 - H GLU 75 OK 13 98 - 13 - 10950/4.9=4, 3.0/7063=1 HG2 GLN 96 - H GLU 75 OK 13 100 - 13 - 4.8/7203=2, 3.5/7065=1...(4) HB2 GLN 86 - H GLU 75 OK 11 100 - 11 - 1.8/3343=1, 2362/3.0=1 HG2 GLN 86 - H GLU 75 OK 11 97 - 12 - 3.5/9944=1, 3352=1, 1.8/3361=1 HG3 GLU 54 - H LEU 83 OK 11 96 - 11 - 1.8/2376=1, 1652/4.6=1...(4) HB3 GLN 49 - H GLU 75 OK 10 91 - 12 - 9372/4.9=2, 1368/4.0=2...(5) HG2 GLN 72 - H LEU 83 poor 9 85 - 11 - 4.1/2280=4, 9880/4.7=2 HG2 GLN 49 - H GLU 75 poor 9 82 - 11 - 1375/4.0=2, 1375/4.0=2...(4) HG2 GLU 101 - H LEU 83 lone 5 96 - 5 - HG3 GLU 101 - H LEU 83 lone 5 95 - 5 - HG2 GLN 89 - H GLU 75 lone 4 85 - 5 - HB2 GLN 19 - H GLU 75 lone 4 99 - 4 - HG2 GLN 89 - H LEU 83 lone 4 82 - 5 - HB3 GLN 49 - H LEU 83 lone 4 87 - 4 - HG3 GLN 89 - H GLU 75 lone 3 68 - 4 - HB2 GLN 19 - H LEU 83 lone 3 97 - 3 - HG2 GLN 49 - H LEU 83 lone 3 79 - 3 - HG3 GLN 89 - H LEU 83 lone 3 64 - 4 - Peak 7063 from nnoeabs.peaks (2.37, 7.53, 118.75 ppm; 3.60 A): 6 out of 20 assignments used, quality = 0.93: * HG2 GLU 75 + H GLU 75 OK 80 100 - 80 - 4.9=40, 1.8/7064=23...(14) HG2 GLU 54 + H GLU 75 OK 29 82 - 36 - 2376=6, 2354/3.0=5...(14) HG2 GLU 75 + H LEU 83 OK 25 99 - 25 - 1.8/7064=7, 2376=5...(8) HB2 GLN 81 + H LEU 83 OK 15 92 - 17 - 4.6/10361=8, 4.0/10618=3 HB2 GLN 81 + H GLU 75 OK 12 95 - 13 - 4.6/10361=3, 2354/3.0=2...(5) HB2 GLU 101 + H GLU 75 OK 11 93 - 12 - 2354/3.0=2, 2387/4.9=2 HG2 GLU 54 - H LEU 83 poor 9 79 - 11 - 2376=2, 3.9/7060=1, 10393/4.6=1 HG2 GLU 56 - H GLU 75 lone 8 99 - 8 - 9515/4.2=2, 1727/3.6=1...(4) HG2 GLN 50 - H LEU 83 lone 6 92 - 7 - 1422/3.0=2, ~1431=1 HB2 GLU 101 - H LEU 83 lone 6 90 - 7 - 10393/4.6=2, 2844/3.6=2 HG3 GLN 19 - H GLU 75 lone 5 92 - 5 - 2354/3.0=1 HB3 LEU 17 - H GLU 75 lone 5 99 - 5 - HG2 GLN 50 - H GLU 75 lone 4 95 - 4 - HB2 PRO 100 - H GLU 75 lone 4 100 - 3 - HB3 LEU 17 - H LEU 83 lone 3 96 - 4 - HB2 PHE 41 - H GLU 75 lone 3 99 - 3 - HB2 PRO 100 - H LEU 83 lone 3 98 - 3 - HG2 GLU 56 - H LEU 83 lone 2 96 - 2 - HG3 GLN 19 - H LEU 83 lone 2 89 - 2 - HB2 PHE 41 - H LEU 83 lone 1 96 - 1 - Peak 7064 from nnoeabs.peaks (2.59, 7.53, 118.75 ppm; 3.61 A): 2 out of 8 assignments used, quality = 0.86: * HG3 GLU 75 + H GLU 75 OK 81 100 - 81 - 4.9=40, 2355/3.0=25...(14) HG3 GLU 75 + H LEU 83 OK 26 99 - 27 - 2383=8, 1.8/2376=4...(9) HB3 ASP 53 - H LEU 83 lone 6 82 - 8 - 1608/3.0=2, 1613/4.5=2, ~1602=1 HB3 ASP 53 - H GLU 75 lone 6 85 - 7 - 2355/3.0=1, 4.0/7054=1 HB2 ASP 46 - H GLU 75 lone 5 100 - 5 - 2355/3.0=1 HE2 LYS 13 - H GLU 75 lone 3 100 - 3 - HE2 LYS 13 - H LEU 83 lone 1 98 - 1 - HB2 ASP 46 - H LEU 83 lone 1 98 - 1 - Peak 7065 from nnoeabs.peaks (7.94, 7.53, 118.75 ppm; 4.25 A): 2 out of 8 assignments used, quality = 0.94: * H VAL 76 + H GLU 75 OK 90 100 - 90 - 4.6=78, 5.0/7064=14...(13) H VAL 76 + H LEU 83 OK 36 99 - 36 - 7072=9, 3.6/7060=5...(13) H GLN 96 - H GLU 75 OK 23 84 - 27 - 7203=6, 2356/3.0=4...(9) HD22 ASN 85 - H LEU 83 OK 20 70 - 28 - 10389/3.6=23, 5.6/7477=2 H GLN 96 - H LEU 83 OK 18 80 - 22 - 7203=5, 10389/3.6=3...(7) HE21 GLN 96 - H GLU 75 OK 17 85 - 20 - 10498/3.0=4, 2389/4.9=2...(7) HE21 GLN 96 - H LEU 83 OK 12 82 - 15 - ~10957=2, 1.7/10560=2...(6) HD22 ASN 85 - H GLU 75 lone 7 73 - 9 - 2356/3.0=2, 10389/10388=1 Peak 7067 from nnoeabs.peaks (7.94, 7.94, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 76 + H VAL 76 OK 100 100 - 100 Peak 7068 from nnoeabs.peaks (4.18, 7.94, 119.98 ppm; 5.26 A): 4 out of 5 assignments used, quality = 0.85: * HA GLN 72 + H VAL 76 OK 74 100 - 74 - 9883/3.9=24, 9943/5.0=20...(14) HA ALA 57 + H VAL 76 OK 29 99 - 29 - 9943/5.0=7, 7053/4.6=5...(10) HA ALA 62 + H VAL 76 OK 11 99 - 11 - 9943/5.0=2, 7053/4.6=2...(4) HB THR 5 + H VAL 76 OK 11 99 - 11 - 9943/5.0=2, 7053/4.6=2...(4) HA HIS 59 - H VAL 76 lone 5 75 - 7 - Peak 7069 from nnoeabs.peaks (3.81, 7.94, 119.98 ppm; 4.50 A): 4 out of 9 assignments used, quality = 0.89: * HA ALA 73 + H VAL 76 OK 75 100 - 75 - 2325=34, 9903/3.9=19...(16) HB2 PHE 79 + H VAL 76 OK 42 90 - 47 - 2501/3.0=12, ~2398=9...(9) HA LYS 84 + H VAL 76 OK 17 100 - 17 - 2399/4.0=3, 9960/3.9=3...(7) HA LYS 98 + H VAL 76 OK 11 100 - 11 - 9960/3.9=4, 2399/4.0=3...(4) HB2 SER 105 - H VAL 76 lone 9 100 - 9 - 2399/4.0=2, 9960/3.9=2...(4) HB3 SER 105 - H VAL 76 lone 9 100 - 9 - 2399/4.0=2, 9960/3.9=2...(4) HB3 TRP 16 - H VAL 76 poor 8 71 - 12 - 8834/3.9=4, 2397/3.0=2...(4) HA3 GLY 32 - H VAL 76 lone 2 88 - 2 - HB3 SER 107 - H VAL 76 lone 1 63 - 2 - Peak 7072 from nnoeabs.peaks (7.53, 7.94, 119.98 ppm; 4.20 A): 2 out of 8 assignments used, quality = 0.93: * H GLU 75 + H VAL 76 OK 89 100 - 89 - 4.6=76, 7064/5.0=14...(13) H LEU 83 + H VAL 76 OK 35 99 - 35 - 7065=8, 7060/3.6=5...(13) H ALA 95 - H VAL 76 OK 25 100 - 25 - 7198=7, 4.6/7186=3...(10) HD21 ASN 78 - H VAL 76 OK 18 75 - 24 - 9986/3.6=11, 8515/3.9=3...(8) H GLN 86 - H VAL 76 OK 17 82 - 20 - 4.0/7079=2, 2350/3.6=2...(8) HZ2 TRP 42 - H VAL 76 lone 8 87 - 9 - 11257/3.9=4, 2336/3.0=1 H GLN 49 - H VAL 76 lone 5 63 - 8 - 2383/5.0=1, 2350/3.6=1 HD22 ASN 87 - H VAL 76 lone 3 96 - 3 - Peak 7074 from nnoeabs.peaks (2.27, 7.94, 119.98 ppm; 3.95 A): 2 out of 16 assignments used, quality = 0.97: * HB2 GLU 75 + H VAL 76 OK 82 100 - 82 - 4.6=62, 3.0/2389=16...(13) HB3 GLU 75 + H VAL 76 OK 82 100 - 82 - 4.6=62, 3.0/2389=16...(13) HB3 GLN 72 - H VAL 76 OK 35 99 - 35 - 3.0/7068=11, 9882/3.9=5...(12) HG2 GLN 96 - H VAL 76 OK 29 100 - 29 - 3.0/2651=3, 1.8/2669=3...(12) HG2 GLN 72 - H VAL 76 OK 20 87 - 24 - 4.1/7068=9, 3.0/2375=2...(6) HB2 GLN 86 - H VAL 76 OK 19 100 - 19 - 1.8/7079=3, 3.0/10644=2...(9) HG3 GLU 54 - H VAL 76 OK 18 99 - 18 - 1647/3.6=7, 1.8/2382=2...(5) HG2 GLN 86 - H VAL 76 OK 17 96 - 17 - 1.8/10644=3, 3.0/7079=2...(7) HG2 GLU 101 - H VAL 76 OK 12 98 - 12 - 10950/5.0=6, 2859/5.0=1 HG3 GLU 101 - H VAL 76 OK 11 98 - 12 - 10950/5.0=6, 2859/5.0=1 HG2 GLN 89 - H VAL 76 OK 11 87 - 12 - 9963/4.0=2, 3.0/7079=1 HB3 GLN 49 - H VAL 76 OK 11 92 - 12 - 9372/5.0=3, 1368/4.6=2...(4) HG3 GLU 94 - H VAL 76 poor 10 95 - 10 - 4.9/7186=2, 2622/4.6=2 HG3 GLN 89 - H VAL 76 poor 8 70 - 11 - 9963/4.0=2, 3.0/7079=1 HG2 GLN 49 - H VAL 76 lone 7 81 - 8 - 1375/4.6=2, 1375/4.6=2 HB2 GLN 19 - H VAL 76 lone 4 99 - 4 - Peak 7075 from nnoeabs.peaks (2.27, 7.94, 119.98 ppm; 3.95 A): 2 out of 16 assignments used, quality = 0.97: HB2 GLU 75 + H VAL 76 OK 82 100 - 82 - 4.6=62, 3.0/2389=16...(13) * HB3 GLU 75 + H VAL 76 OK 82 100 - 82 - 4.6=62, 3.0/2389=16...(13) HB3 GLN 72 - H VAL 76 OK 35 100 - 35 - 3.0/7068=11, 9882/3.9=5...(12) HG2 GLN 96 - H VAL 76 OK 29 100 - 29 - 3.0/2651=3, 1.8/2669=3...(12) HG2 GLN 72 - H VAL 76 OK 21 88 - 24 - 4.1/7068=9, 3.0/2375=2...(6) HB2 GLN 86 - H VAL 76 OK 19 100 - 19 - 1.8/7079=3, 3.0/10644=2...(9) HG3 GLU 54 - H VAL 76 OK 17 99 - 18 - 1647/3.6=7, 1.8/2382=2...(5) HG2 GLN 86 - H VAL 76 OK 17 97 - 18 - 1.8/10644=3, 3.0/7079=2...(7) HG2 GLU 101 - H VAL 76 OK 12 99 - 12 - 10950/5.0=6, 2859/5.0=1 HG3 GLU 101 - H VAL 76 OK 11 98 - 12 - 10950/5.0=6, 2859/5.0=1 HG2 GLN 89 - H VAL 76 OK 11 85 - 12 - 9963/4.0=2, 3.0/7079=1 HB3 GLN 49 - H VAL 76 OK 10 91 - 11 - 9372/5.0=3, 1368/4.6=2...(4) HG3 GLU 94 - H VAL 76 poor 10 94 - 10 - 4.9/7186=2, 2622/4.6=2 HG3 GLN 89 - H VAL 76 poor 8 68 - 11 - 9963/4.0=2, 3.0/7079=1 HG2 GLN 49 - H VAL 76 lone 7 82 - 8 - 1375/4.6=2, 1375/4.6=2 HB2 GLN 19 - H VAL 76 lone 4 99 - 4 - Peak 7078 from nnoeabs.peaks (3.52, 7.94, 119.98 ppm; 4.03 A): 2 out of 6 assignments used, quality = 1.00: * HA VAL 76 + H VAL 76 OK 100 100 - 100 - 3.0=100 HA THR 74 + H VAL 76 OK 47 85 - 55 - 3.6/7072=11, 2390=10...(18) HD2 PRO 43 - H VAL 76 OK 22 99 - 23 - 7090/4.6=3, 2401/4.0=3...(14) HA PRO 43 - H VAL 76 OK 16 100 - 16 - 7090/4.6=3, 2407/3.9=2...(8) HA GLU 56 - H VAL 76 OK 15 85 - 17 - 2401/4.0=2, 3.0/7079=2...(8) HB2 SER 38 - H VAL 76 lone 2 73 - 3 - Peak 7079 from nnoeabs.peaks (1.85, 7.94, 119.98 ppm; 3.62 A): 2 out of 12 assignments used, quality = 0.94: * HB VAL 76 + H VAL 76 OK 92 100 - 92 - 4.0=76, 2.1/7080=27...(14) HB3 LEU 12 + H VAL 76 OK 25 95 - 26 - 3.1/8786=9, 2408/3.9=4...(7) HB3 GLN 96 - H VAL 76 OK 19 82 - 23 - 1.8/2641=3, 2651=3...(11) HB3 GLN 86 - H VAL 76 OK 15 97 - 15 - 3.0/10644=2, 1.8/7074=2...(8) HB3 GLU 56 - H VAL 76 OK 12 98 - 12 - 1720/3.0=2, 3.0/7078=2...(5) HB2 GLN 89 - H VAL 76 lone 9 98 - 9 - 3499/4.6=2, 2392/3.0=1 HB2 LEU 17 - H VAL 76 lone 8 98 - 8 - 2408/3.9=2, 2414/3.9=1 HB VAL 103 - H VAL 76 lone 7 87 - 8 - 3.0/10728=2, 4.0/7082=2 HB3 GLU 110 - H VAL 76 lone 6 95 - 6 - 3.6/7082=1, 7091/4.6=1 HB VAL 29 - H VAL 76 lone 2 73 - 2 - HB ILE 67 - H VAL 76 lone 2 70 - 2 - HB3 ARG 44 - H VAL 76 lone 1 59 - 2 - Peak 7080 from nnoeabs.peaks (0.29, 7.94, 119.98 ppm; 3.47 A): 2 out of 3 assignments used, quality = 0.93: * QG2 VAL 76 + H VAL 76 OK 91 100 - 91 - 3.9=71, 2.1/2400=22...(15) QG1 VAL 21 + H VAL 76 OK 22 96 - 23 - 7092/4.6=5, 2393/3.0=5...(5) QD2 LEU 55 - H VAL 76 poor 7 63 - 11 - 2406=2, 7092/4.6=2...(5) Peak 7081 from nnoeabs.peaks (0.94, 7.94, 119.98 ppm; 4.12 A): 2 out of 7 assignments used, quality = 1.00: * QG1 VAL 76 + H VAL 76 OK 100 100 - 100 - 3.9=100 QG2 THR 74 + H VAL 76 OK 53 91 - 58 - 2412=11, 9925/3.6=11...(15) QG1 VAL 14 - H VAL 76 OK 25 100 - 25 - 2404/4.0=5, 2410/3.9=5...(7) HG3 LYS 52 - H VAL 76 OK 21 100 - 21 - 2404/4.0=4, 2410/3.9=3...(9) HG13 ILE 28 - H VAL 76 OK 11 98 - 12 - 2404/4.0=2, 2410/3.9=2...(5) QG1 VAL 25 - H VAL 76 poor 9 70 - 12 - 8947/3.9=2, 9938/3.6=2...(5) HB2 LEU 15 - H VAL 76 lone 9 96 - 9 - 2404/4.0=1, 2410/3.9=1 Peak 7082 from nnoeabs.peaks (8.35, 7.94, 119.98 ppm; 4.03 A): 4 out of 6 assignments used, quality = 0.91: * H ILE 77 + H VAL 76 OK 81 100 - 81 - 4.6=65, 4.2/7080=19...(5) H ALA 73 + H VAL 76 OK 36 70 - 53 - 3.0/2325=19, 3.6/7068=10...(14) H VAL 103 + H VAL 76 OK 13 82 - 16 - 2411/3.9=3, 2405/4.0=3...(5) H GLU 110 + H VAL 76 OK 11 99 - 11 - 2405/4.0=2, 2411/3.9=2...(4) H GLN 89 - H VAL 76 lone 8 88 - 9 - 2405/4.0=2, 4.0/7079=1...(4) H ASP 53 - H VAL 76 poor 7 61 - 11 - 4.8/7081=2, 6672/5.0=1...(5) Peak 7084 from nnoeabs.peaks (8.35, 8.35, 120.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 77 + H ILE 77 OK 100 100 - 100 Peak 7086 from nnoeabs.peaks (3.54, 8.35, 120.11 ppm; 4.26 A): 3 out of 8 assignments used, quality = 0.96: HA VAL 76 + H ILE 77 OK 85 85 - 100 - 3.6=100 * HA THR 74 + H ILE 77 OK 62 100 - 62 - 9907/4.0=13, 2337=9...(18) HD2 PRO 43 + H ILE 77 OK 36 96 - 38 - 3.0/7099=7, 2429/3.9=5...(14) HA TRP 48 - H ILE 77 OK 28 65 - 43 - 3.0/7094=8, 8624/3.0=7...(13) HA PRO 43 - H ILE 77 OK 25 77 - 33 - 2.3/7099=8, ~2424=4...(13) HA GLU 56 - H ILE 77 OK 14 100 - 14 - 2401/4.4=2, 3.0/7091=2...(6) HA ILE 67 - H ILE 77 lone 9 94 - 9 - 8507/5.0=1, 2429/3.9=1 HB3 TRP 60 - H ILE 77 lone 2 75 - 3 - Peak 7089 from nnoeabs.peaks (7.94, 8.35, 120.11 ppm; 3.93 A): 3 out of 4 assignments used, quality = 0.83: * H VAL 76 + H ILE 77 OK 78 100 - 78 - 4.6=61, 7080/4.2=18...(5) HE21 GLN 96 + H ILE 77 OK 13 85 - 16 - 2390/3.6=3, 2400/4.4=3...(5) H GLN 96 + H ILE 77 OK 12 84 - 14 - 2400/4.4=3, 2406/4.2=3...(5) HD22 ASN 85 - H ILE 77 lone 2 73 - 2 - Peak 7090 from nnoeabs.peaks (3.52, 8.35, 120.11 ppm; 4.21 A): 2 out of 6 assignments used, quality = 1.00: * HA VAL 76 + H ILE 77 OK 100 100 - 100 - 3.6=100 HA THR 74 + H ILE 77 OK 51 85 - 60 - 9907/4.0=11, 2337=8...(18) HD2 PRO 43 - H ILE 77 OK 36 99 - 37 - 3.0/7099=7, 2.3/7095=4...(14) HA PRO 43 - H ILE 77 OK 33 100 - 33 - 2.3/7099=8, ~2424=4...(13) HA GLU 56 - H ILE 77 OK 13 85 - 15 - 2401/4.4=2, 7078/4.6=2...(6) HB2 SER 38 - H ILE 77 lone 3 73 - 4 - Peak 7091 from nnoeabs.peaks (1.85, 8.35, 120.11 ppm; 3.68 A): 6 out of 12 assignments used, quality = 0.90: * HB VAL 76 + H ILE 77 OK 79 100 - 79 - 4.4=57, 2.1/7092=16...(9) HB3 LEU 12 + H ILE 77 OK 21 95 - 22 - 2408/4.2=4, 2414/4.2=4...(7) HB2 GLN 89 + H ILE 77 OK 15 98 - 15 - 3499=4, 1.8/3508=3, 3.0/3490=2 HB3 GLU 110 + H ILE 77 OK 13 95 - 13 - 3057=2, 1.8/3050=2...(5) HB3 GLN 86 + H ILE 77 OK 11 97 - 12 - 3057=2, 7079/4.6=1...(4) HB3 GLN 96 + H ILE 77 OK 10 82 - 12 - 4.0/7089=2, 4.6/7089=2...(6) HB VAL 103 - H ILE 77 poor 9 87 - 10 - 2900=2, 3.0/2895=2 HB3 GLU 56 - H ILE 77 lone 8 98 - 8 - 1720/3.6=2, 3.0/7086=1...(5) HB2 LEU 17 - H ILE 77 lone 8 98 - 8 - 2408/4.2=1, 2414/4.2=1 HB ILE 67 - H ILE 77 lone 3 70 - 4 - HB3 ARG 44 - H ILE 77 lone 2 59 - 3 - HB VAL 29 - H ILE 77 lone 2 73 - 2 - Peak 7092 from nnoeabs.peaks (0.29, 8.35, 120.11 ppm; 3.94 A): 2 out of 3 assignments used, quality = 0.98: * QG2 VAL 76 + H ILE 77 OK 94 100 - 94 - 4.2=80, 3.9/7089=18...(13) QG1 VAL 21 + H ILE 77 OK 67 96 - 70 - 8865/4.0=21, 8118/3.0=20...(13) QD2 LEU 55 - H ILE 77 OK 20 63 - 32 - 8511/3.0=5, 2411=4...(13) Peak 7093 from nnoeabs.peaks (0.94, 8.35, 120.11 ppm; 4.11 A): 2 out of 7 assignments used, quality = 0.99: * QG1 VAL 76 + H ILE 77 OK 97 100 - 97 - 4.2=91, 2.1/7092=20...(11) QG2 THR 74 + H ILE 77 OK 46 91 - 51 - 9909/4.0=7, 2417=7...(13) QG1 VAL 14 - H ILE 77 OK 36 100 - 36 - 2.1/7097=9, 9983/3.0=5...(10) HG3 LYS 52 - H ILE 77 OK 33 100 - 33 - 2.9/7097=5, 9977/5.0=5...(15) HG13 ILE 28 - H ILE 77 OK 13 98 - 13 - 2404/4.4=2, 9983/3.0=2...(6) HB2 LEU 15 - H ILE 77 lone 9 96 - 9 - 9983/3.0=1, 2404/4.4=1 QG1 VAL 25 - H ILE 77 poor 8 70 - 12 - 8947/4.2=2, 2.1/3423=1 Peak 7094 from nnoeabs.peaks (3.40, 8.35, 120.11 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 77 + H ILE 77 OK 100 100 - 100 - 3.0=100 HB3 TRP 48 - H ILE 77 OK 42 100 - 42 - 9322/5.0=8, 2439/4.0=8...(11) HB3 PHE 40 - H ILE 77 OK 30 100 - 30 - 2439/4.0=5, 2431/3.9=5...(9) Peak 7095 from nnoeabs.peaks (1.46, 8.35, 120.11 ppm; 3.51 A): 3 out of 14 assignments used, quality = 0.93: * HB ILE 77 + H ILE 77 OK 88 100 - 88 - 3.9=72, 2.1/2438=15...(13) HB2 LEU 109 + H ILE 77 OK 27 96 - 29 - 1.8/3018=5, 3010=4...(13) HG2 PRO 43 + H ILE 77 OK 23 93 - 25 - 2.3/7099=6, 2.3/7090=4...(9) QB ALA 47 - H ILE 77 OK 19 70 - 28 - 8309/3.0=6, 8304/5.0=5...(10) HB3 LEU 51 - H ILE 77 OK 18 88 - 21 - 3.1/7097=3, ~10910=2...(9) HB2 LEU 36 - H ILE 77 lone 10 100 - 10 - 2440/4.0=2, 2420/3.0=1...(5) HG3 LYS 58 - H ILE 77 lone 9 100 - 9 - 2420/3.0=1, 2440/4.0=1 QB ALA 57 - H ILE 77 lone 7 92 - 8 - 9533/4.7=2 HD3 LYS 13 - H ILE 77 lone 5 95 - 5 - HD2 LYS 13 - H ILE 77 lone 5 95 - 5 - HG13 ILE 11 - H ILE 77 lone 4 59 - 7 - 3.2/8736=2, ~8918=1 QB ALA 45 - H ILE 77 lone 3 100 - 3 - HG LEU 70 - H ILE 77 lone 3 70 - 4 - HG2 LYS 31 - H ILE 77 lone 1 61 - 1 - Peak 7096 from nnoeabs.peaks (-0.33, 8.35, 120.11 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + H ILE 77 OK 100 100 - 100 - 4.0=100 Peak 7097 from nnoeabs.peaks (0.50, 8.35, 120.11 ppm; 4.00 A): 2 out of 5 assignments used, quality = 0.95: * HG12 ILE 77 + H ILE 77 OK 90 100 - 90 - 4.9=55, 2.1/7099=18...(14) QG2 VAL 14 + H ILE 77 OK 51 100 - 51 - 10854/4.2=13, 8091/4.4=8...(13) HB2 LYS 52 - H ILE 77 OK 31 82 - 37 - 2422/3.0=4, 2442/4.0=4...(16) QD2 LEU 51 - H ILE 77 OK 29 88 - 33 - 10910/3.0=6, 2434/3.9=4...(12) HG3 LYS 98 - H ILE 77 OK 12 85 - 14 - 9955/4.2=3, 9951/4.4=2...(6) Peak 7098 from nnoeabs.peaks (1.57, 8.35, 120.11 ppm; 3.77 A): 3 out of 14 assignments used, quality = 0.91: * HG13 ILE 77 + H ILE 77 OK 82 100 - 82 - 4.9=46, 2.1/7099=17...(14) HB3 LEU 109 + H ILE 77 OK 33 94 - 35 - 3018=5, 1.8/3010=5...(13) HB3 LEU 83 + H ILE 77 OK 25 96 - 26 - 3.1/7099=5, 3.1/7099=4...(8) HG LEU 109 - H ILE 77 OK 16 61 - 27 - 3.0/3018=5, 3.0/3010=4...(12) HB2 ARG 66 - H ILE 77 OK 15 96 - 15 - 2457/4.0=3, 2454=2...(7) HB2 LEU 55 - H ILE 77 OK 14 75 - 19 - 4.0/7100=3, 3.1/7092=3...(10) HB3 LYS 58 - H ILE 77 OK 12 92 - 12 - 2457/4.0=3, 2423/3.0=2...(6) HG LEU 36 - H ILE 77 OK 11 100 - 11 - 2435/3.9=2, 2423/3.0=2...(5) HB2 LEU 70 - H ILE 77 lone 5 71 - 7 - HG13 ILE 67 - H ILE 77 lone 4 85 - 5 - HG2 ARG 44 - H ILE 77 lone 4 100 - 4 - HG3 ARG 44 - H ILE 77 lone 4 100 - 4 - HB3 LYS 13 - H ILE 77 lone 3 82 - 4 - QB ALA 62 - H ILE 77 lone 3 100 - 3 - Peak 7099 from nnoeabs.peaks (0.58, 8.35, 120.11 ppm; 3.74 A): 3 out of 4 assignments used, quality = 0.94: * QD1 ILE 77 + H ILE 77 OK 86 100 - 86 - 5.0=42, 2465/4.0=26...(15) HB2 PRO 43 + H ILE 77 OK 36 100 - 36 - 2424/3.0=6, 2444/4.0=5...(11) QD1 LEU 83 + H ILE 77 OK 31 96 - 33 - 2424/3.0=5, 2444/4.0=4...(12) QD2 LEU 83 - H ILE 77 OK 28 88 - 32 - 2424/3.0=4, 2444/4.0=4...(13) Peak 7100 from nnoeabs.peaks (8.45, 8.35, 120.11 ppm; 3.83 A): 5 out of 7 assignments used, quality = 0.92: * H ASN 78 + H ILE 77 OK 72 100 - 72 - 4.7=56, 3.9/2438=11...(9) H THR 74 + H ILE 77 OK 39 91 - 44 - 3.0/7086=6, 7046/3.6=5...(14) H LEU 55 + H ILE 77 OK 26 99 - 26 - 7107=6, 7110/4.0=4...(9) H ALA 22 + H ILE 77 OK 21 100 - 21 - 4.3/7092=7, 2425/3.0=3...(7) H TRP 48 + H ILE 77 OK 15 59 - 26 - 4.0/7094=5, 8601/3.0=4...(9) H ASP 82 - H ILE 77 poor 10 99 - 10 - 2445/4.0=2, 2425/3.0=1...(4) H HIS 7 - H ILE 77 lone 4 91 - 4 - Peak 7102 from nnoeabs.peaks (8.45, 8.45, 116.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASN 78 + H ASN 78 OK 100 100 - 100 H LEU 55 + H LEU 55 OK 97 97 - 100 Peak 7104 from nnoeabs.peaks (4.05, 8.45, 116.32 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.98: HA GLU 54 + H LEU 55 OK 95 95 - 100 - 3.6=100 * HA GLU 75 + H ASN 78 OK 63 100 - 63 - 2358/4.1=18, 2357=17...(11) HA GLU 54 - H ASN 78 OK 43 98 - 45 - 1620=10, 2477/4.1=6...(15) HA GLU 75 - H LEU 55 OK 29 99 - 29 - 2357=8, 6684/4.6=3...(10) HB THR 8 - H ASN 78 lone 5 77 - 6 - 2477/4.1=1, 2485/4.1=1 HB THR 8 - H LEU 55 lone 3 74 - 4 - Peak 7106 from nnoeabs.peaks (3.52, 8.45, 116.32 ppm; 4.86 A): 6 out of 12 assignments used, quality = 0.93: * HA VAL 76 + H ASN 78 OK 54 100 - 54 - 3.6/7100=14, 9907/3.9=14...(10) HA THR 74 + H ASN 78 OK 41 85 - 48 - 9907/3.9=15, 7090/4.7=6...(13) HA GLU 56 + H LEU 55 OK 41 82 - 50 - 3.0/6715=22, 3.6/6731=18...(7) HA VAL 76 + H LEU 55 OK 25 99 - 25 - 3.6/7100=5, 4.8/2357=5...(9) HA PRO 43 + H ASN 78 OK 25 100 - 25 - 11283/4.6=5, 9979/3.9=4...(7) HD2 PRO 43 + H ASN 78 OK 22 99 - 22 - 9979/3.9=5, 2429/4.5=5...(5) HA GLU 56 - H ASN 78 OK 20 85 - 23 - 3.0/6715=8, 3.6/6731=6...(7) HA THR 74 - H LEU 55 OK 15 82 - 18 - 3.6/10522=2, 3.2/9988=2...(7) HA PRO 43 - H LEU 55 OK 11 98 - 11 - 4.7/6693=1, 4.7/6693=1 HD2 PRO 43 - H LEU 55 OK 10 97 - 10 - 6722/4.6=2 HB2 SER 38 - H LEU 55 lone 5 70 - 8 - 1.8/6702=2, 9185/9176=1 HB2 SER 38 - H ASN 78 lone 4 73 - 6 - 11283/4.6=2 Peak 7107 from nnoeabs.peaks (8.35, 8.45, 116.32 ppm; 3.48 A): 6 out of 12 assignments used, quality = 0.83: * H ILE 77 + H ASN 78 OK 59 100 - 59 - 4.7=42, 2438/3.9=9...(9) H ILE 77 + H LEU 55 OK 21 99 - 22 - 7100=5, 4.0/7110=3...(9) H ASP 53 + H LEU 55 OK 17 59 - 29 - 6674=9, 4.6/6696=6...(6) H GLU 110 + H ASN 78 OK 16 99 - 16 - 2418/3.6=3, 2438/3.9=3...(4) H ALA 73 + H ASN 78 OK 15 70 - 22 - 7036=3, 2438/3.9=3...(8) H ASP 53 + H ASN 78 OK 10 61 - 16 - 6674=4, 3.6/1501=3...(6) H VAL 103 - H ASN 78 lone 8 82 - 10 - 3.0/7114=2, 7287/2.9=1...(5) H ALA 73 - H LEU 55 poor 7 67 - 11 - 7036=2, 2.9/2331=1 H GLU 110 - H LEU 55 lone 7 97 - 7 - 2.9/6695=1 H GLN 89 - H ASN 78 lone 3 88 - 4 - H VAL 103 - H LEU 55 lone 3 79 - 4 - H GLN 89 - H LEU 55 lone 2 85 - 3 - Peak 7109 from nnoeabs.peaks (1.46, 8.45, 116.32 ppm; 4.23 A): 3 out of 28 assignments used, quality = 0.99: * HB ILE 77 + H ASN 78 OK 91 100 - 91 - 4.5=83, ~8516=20...(6) QB ALA 57 + H LEU 55 OK 69 89 - 78 - 1744/3.6=27, 9533=23...(15) HG3 LYS 58 + H LEU 55 OK 49 98 - 50 - 4.0/6695=7, ~9563=6...(19) HB2 LEU 36 - H LEU 55 OK 36 99 - 37 - 1.8/6705=5, ~9162=4...(15) HB ILE 77 - H LEU 55 OK 31 99 - 32 - 2.1/7110=6, 2437=6...(11) HG LEU 70 - H LEU 55 OK 27 67 - 41 - 2.1/6706=10, 2228/4.5=6...(13) QB ALA 57 - H ASN 78 OK 23 92 - 25 - 9533=7, 2.9/6731=6...(7) HB2 LEU 109 - H ASN 78 OK 20 96 - 21 - 3010/4.7=4, 2420/3.6=4...(7) QB ALA 47 - H ASN 78 OK 18 70 - 26 - 8309/3.6=7, 9283=3...(9) HG3 LYS 58 - H ASN 78 OK 17 100 - 17 - 4.0/6695=2, 2440/3.9=2...(8) HG2 PRO 43 - H ASN 78 OK 17 93 - 18 - 2440/3.9=4, 2420/3.6=4...(5) QB ALA 47 - H LEU 55 OK 16 67 - 24 - 9293/4.5=4, 9283=3...(8) HB2 LEU 36 - H ASN 78 OK 13 100 - 13 - 2440/3.9=2, 2420/3.6=2...(4) HB3 LEU 51 - H ASN 78 OK 12 88 - 14 - 2420/3.6=3, 2440/3.9=2...(5) HG13 ILE 11 - H LEU 55 OK 10 57 - 18 - 1622/3.6=2, 3.2/9505=2...(6) HB2 LEU 109 - H LEU 55 poor 10 93 - 10 - 4.2/7107=1, 3.1/9505=1 HB3 LEU 51 - H LEU 55 poor 10 85 - 11 - 3.0/6692=3, 9399/4.0=2 HG2 PRO 43 - H LEU 55 poor 9 90 - 10 - 9512/4.6=1, 2.3/7106=1 HG LEU 70 - H ASN 78 poor 8 70 - 12 - 2.1/6706=3, 5.0/7119=1 QB ALA 45 - H LEU 55 lone 7 98 - 7 - 3.6/6708=1 HD2 LYS 13 - H LEU 55 lone 5 92 - 6 - HD3 LYS 13 - H LEU 55 lone 5 92 - 6 - HG13 ILE 11 - H ASN 78 lone 5 59 - 9 - 2.1/6704=1, 3.2/9505=1 QB ALA 45 - H ASN 78 lone 5 100 - 5 - HD3 LYS 13 - H ASN 78 lone 5 95 - 5 - HD2 LYS 13 - H ASN 78 lone 5 95 - 5 - HG2 LYS 31 - H LEU 55 lone 4 59 - 6 - HG2 LYS 31 - H ASN 78 lone 2 61 - 3 - Peak 7110 from nnoeabs.peaks (-0.33, 8.45, 116.32 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: * QG2 ILE 77 + H ASN 78 OK 100 100 - 100 - 3.9=100 QG2 ILE 77 + H LEU 55 OK 47 99 - 47 - 9972/4.5=7, 3.2/2469=6...(12) Peak 7112 from nnoeabs.peaks (1.57, 8.45, 116.32 ppm; 3.56 A): 5 out of 28 assignments used, quality = 0.91: HB2 LEU 55 + H LEU 55 OK 61 72 - 84 - 4.0=71, 3.1/6706=10...(10) * HG13 ILE 77 + H ASN 78 OK 39 100 - 39 - ~8516=9, 2.1/2469=8...(6) HB2 ARG 66 + H LEU 55 OK 34 93 - 36 - 1.8/6705=5, 3.0/6692=3...(16) HB3 LYS 58 + H LEU 55 OK 28 89 - 32 - 3.0/6695=6, 1.8/6707=5...(12) HG LEU 36 + H LEU 55 OK 24 98 - 24 - ~9162=3, 3.0/6705=3...(9) HB2 LEU 55 - H ASN 78 OK 20 75 - 27 - 1.8/1671=4, 3.1/6706=4...(10) HG13 ILE 77 - H LEU 55 OK 19 99 - 19 - 2.1/2469=4, 3.1/7110=3...(6) HB2 LEU 70 - H LEU 55 OK 18 69 - 26 - 3.1/6706=6, 2211/4.5=4...(10) HB3 LEU 109 - H ASN 78 OK 15 94 - 16 - 2423/3.6=3, 3018/4.7=3...(6) HG13 ILE 67 - H LEU 55 OK 13 82 - 15 - 5.1/6708=2, 2124/4.6=2...(7) HB3 LEU 83 - H ASN 78 OK 12 96 - 13 - 2443/3.9=2, 2423/3.6=2...(5) HB2 ARG 66 - H ASN 78 OK 12 96 - 13 - 2457/3.9=3, 2423/3.6=1...(4) HB3 LYS 58 - H ASN 78 OK 12 92 - 13 - 2457/3.9=2, 3.0/6695=2...(5) HG LEU 36 - H ASN 78 OK 10 100 - 10 - 2443/3.9=2, 2435/4.5=1 HB3 LEU 83 - H LEU 55 lone 9 93 - 10 - 4.2/6696=2, 3.0/6702=1 QB ALA 62 - H LEU 55 lone 8 99 - 8 - 8393/4.5=3 HB2 LEU 70 - H ASN 78 lone 7 71 - 9 - 3.1/6706=2, 4.0/7119=1 HB3 LEU 109 - H LEU 55 lone 6 91 - 7 - HG LEU 109 - H ASN 78 lone 6 61 - 9 - 2423/3.6=1, 2443/3.9=1...(5) HB3 LYS 13 - H LEU 55 lone 5 79 - 7 - 4.6/6708=2, 273/4.6=1 HG13 ILE 67 - H ASN 78 lone 4 85 - 5 - HB3 LYS 13 - H ASN 78 lone 3 82 - 4 - QB ALA 62 - H ASN 78 lone 3 100 - 3 - HG LEU 109 - H LEU 55 lone 3 59 - 5 - 2.1/9505=1 HG2 ARG 44 - H ASN 78 lone 3 100 - 2 - HG3 ARG 44 - H ASN 78 lone 3 100 - 2 - HG2 ARG 44 - H LEU 55 lone 2 99 - 2 - HG3 ARG 44 - H LEU 55 lone 2 99 - 2 - Peak 7114 from nnoeabs.peaks (4.38, 8.45, 116.32 ppm; 4.75 A): 1 out of 8 assignments used, quality = 1.00: * HA ASN 78 + H ASN 78 OK 100 100 - 100 - 2.9=100 HA ASN 85 - H ASN 78 OK 37 90 - 42 - 2479/4.1=8, 3306/4.1=8...(12) HA ASP 82 - H ASN 78 OK 31 65 - 47 - ~10632=6, ~9989=6...(16) HA ASN 78 - H LEU 55 OK 30 99 - 30 - 3.0/2478=6, 2470=4...(10) HA VAL 103 - H ASN 78 OK 20 100 - 20 - 9981/3.9=5, 2895/4.7=2...(8) HA ASP 82 - H LEU 55 poor 7 63 - 11 - 3.0/10375=2, 3.6/10522=2...(4) HA VAL 103 - H LEU 55 lone 6 98 - 6 - HA ASN 85 - H LEU 55 lone 4 87 - 5 - Peak 7115 from nnoeabs.peaks (2.84, 8.45, 116.32 ppm; 4.41 A): 1 out of 10 assignments used, quality = 1.00: * HB2 ASN 78 + H ASN 78 OK 100 100 - 100 - 4.1=100 HB2 ASN 78 - H LEU 55 OK 35 99 - 36 - 2477/3.6=8, 2478=7...(11) HE2 LYS 58 - H LEU 55 OK 35 89 - 40 - 9499/4.5=9, ~9565=5...(14) HB2 PHE 10 - H ASN 78 OK 15 85 - 17 - ~9989=4, 2472/2.9=4...(7) HE2 LYS 58 - H ASN 78 OK 15 92 - 16 - 2472/2.9=2, 2488/4.1=1...(6) HB3 ASN 108 - H ASN 78 OK 11 96 - 11 - 2472/2.9=2, 4.2/7119=1...(5) HE2 LYS 88 - H LEU 55 poor 9 63 - 14 - 9499/4.5=3, 10912/3.0=1...(5) HE2 LYS 88 - H ASN 78 poor 8 65 - 12 - 7130/5.6=1, 1.8/7116=1...(6) HB3 ASN 108 - H LEU 55 lone 7 93 - 7 - 3.5/6696=1, 2992/4.6=1 HB2 PHE 10 - H LEU 55 lone 7 82 - 8 - 9419/4.5=1, 4.0/7119=1 Peak 7116 from nnoeabs.peaks (2.90, 8.45, 116.32 ppm; 4.41 A): 2 out of 22 assignments used, quality = 1.00: * HB3 ASN 78 + H ASN 78 OK 100 100 - 100 - 4.1=100 HD3 ARG 66 + H LEU 55 OK 53 99 - 54 - 9718/4.5=12, 9719/4.5=8...(18) HB2 ASN 85 - H ASN 78 OK 37 100 - 38 - 2473/2.9=8, 2481/4.1=6...(9) HB3 ASN 78 - H LEU 55 OK 31 99 - 32 - 2485/3.6=6, 1.8/2478=6...(10) HE2 LYS 58 - H LEU 55 OK 20 57 - 35 - 9499/4.5=5, ~9565=5...(14) HB3 ASP 82 - H ASN 78 OK 19 63 - 30 - ~9989=7, 3.0/10390=6...(9) HD3 ARG 66 - H ASN 78 OK 14 100 - 14 - 2473/2.9=1, 3.4/7112=1 HE3 LYS 88 - H ASN 78 OK 12 93 - 13 - 2481/4.1=2, 2473/2.9=2...(6) HE3 LYS 88 - H LEU 55 OK 11 90 - 13 - 11010/4.0=2, 10067/3.0=1...(6) HE2 LYS 88 - H LEU 55 poor 10 85 - 11 - 11010/4.0=2, 9499/4.5=1...(5) HE2 LYS 88 - H ASN 78 lone 8 88 - 9 - 2481/4.1=1, 2473/2.9=1...(4) HB2 PHE 104 - H ASN 78 lone 6 77 - 8 - 7141/4.6=1, 2473/2.9=1 HE2 LYS 58 - H ASN 78 poor 6 59 - 11 - 6.1/6695=1 HB2 ASN 85 - H LEU 55 lone 6 99 - 6 - HB3 PHE 104 - H ASN 78 lone 6 73 - 8 - 7141/4.6=1, 2473/2.9=1 HB3 ASP 82 - H LEU 55 lone 5 61 - 9 - 1.8/10375=2, 3.0/10390=2 HB2 PHE 104 - H LEU 55 lone 3 74 - 4 - HB3 PHE 104 - H LEU 55 lone 3 70 - 4 - HE2 LYS 31 - H LEU 55 lone 3 59 - 4 - HE3 LYS 31 - H LEU 55 lone 3 59 - 4 - HE3 LYS 31 - H ASN 78 lone 2 61 - 3 - HE2 LYS 31 - H ASN 78 lone 2 61 - 3 - Peak 7119 from nnoeabs.peaks (8.16, 8.45, 116.32 ppm; 4.32 A): 2 out of 16 assignments used, quality = 0.94: * H PHE 79 + H ASN 78 OK 90 100 - 90 - 4.6=82, 2484/4.1=14...(10) H LEU 70 + H LEU 55 OK 34 95 - 36 - 6951/4.5=9, 4.4/6706=6...(11) H PHE 79 - H LEU 55 OK 24 99 - 24 - 7138=3, 4.6/2478=3...(9) H LEU 70 - H ASN 78 OK 20 97 - 20 - 2476/2.9=2, 11063/3.9=2...(5) HE3 TRP 42 - H ASN 78 OK 17 100 - 17 - 11063/3.9=5, 10716/4.5=2...(5) H LEU 109 - H ASN 78 OK 17 71 - 23 - 7137/3.6=3, 7136/4.7=2...(10) H VAL 6 - H ASN 78 OK 15 94 - 16 - 2476/2.9=2, 3.0/6695=2...(6) H PHE 10 - H ASN 78 OK 15 97 - 16 - 2476/2.9=3, 2484/4.1=3...(4) H PHE 10 - H LEU 55 OK 14 95 - 14 - 9487/4.5=2, 8710/4.0=1...(4) HE3 TRP 42 - H LEU 55 lone 9 99 - 9 - 4.2/6693=1, 4.2/6693=1 H VAL 6 - H LEU 55 lone 8 91 - 9 - 3.0/6695=2 H VAL 29 - H LEU 55 poor 7 65 - 11 - 4.7/6708=2, 6366/4.6=1 H LEU 109 - H LEU 55 lone 6 69 - 9 - 4.7/7107=1 H HIS 111 - H ASN 78 lone 6 85 - 7 - 4.6/7107=2, 3.6/6695=1 H VAL 29 - H ASN 78 lone 5 68 - 7 - H HIS 111 - H LEU 55 lone 4 82 - 5 - 3.6/6695=2, 4.6/7107=1 Peak 7121 from nnoeabs.peaks (7.57, 7.57, 111.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 78 + HD21 ASN 78 OK 100 100 - 100 Peak 7122 from nnoeabs.peaks (8.45, 7.57, 111.17 ppm; 4.85 A): 3 out of 7 assignments used, quality = 0.94: * H ASN 78 + HD21 ASN 78 OK 85 100 - 85 - 5.6=64, 2478/3.5=18...(7) H THR 74 + HD21 ASN 78 OK 41 91 - 46 - 4.0/8515=17, 9913/1.7=8...(10) H ASP 82 + HD21 ASN 78 OK 35 99 - 36 - 10632/4.5=9, 7128/1.7=6...(11) H LEU 55 - HD21 ASN 78 OK 30 99 - 30 - 3.6/9986=8, 2478/3.5=5...(8) H TRP 48 - HD21 ASN 78 OK 13 59 - 22 - 3.0/9300=4, 9303=3...(7) H ALA 22 - HD21 ASN 78 lone 8 100 - 8 - 7128/1.7=1, 2478/3.5=1 H HIS 7 - HD21 ASN 78 lone 6 91 - 7 - 2478/3.5=1 Peak 7124 from nnoeabs.peaks (2.84, 7.57, 111.17 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ASN 78 + HD21 ASN 78 OK 100 100 - 100 - 3.5=100 HB2 PHE 10 - HD21 ASN 78 poor 9 85 - 10 - 7130/1.7=3, 2472/4.5=2 HE2 LYS 88 - HD21 ASN 78 poor 9 65 - 13 - 1.8/7125=3, 7130/1.7=3...(4) HE2 LYS 58 - HD21 ASN 78 lone 7 92 - 7 - 7130/1.7=2, 2488/3.5=1 HB3 ASN 108 - HD21 ASN 78 lone 7 96 - 7 - 7130/1.7=2, 2488/3.5=1 Peak 7125 from nnoeabs.peaks (2.90, 7.57, 111.17 ppm; 3.57 A): 1 out of 11 assignments used, quality = 1.00: * HB3 ASN 78 + HD21 ASN 78 OK 100 100 - 100 - 3.5=100 HB2 ASN 85 - HD21 ASN 78 OK 40 100 - 41 - 7131/1.7=7, 3317=6...(14) HE3 LYS 88 - HD21 ASN 78 OK 15 93 - 15 - 7131/1.7=3, 1.8/7124=2...(6) HE2 LYS 88 - HD21 ASN 78 poor 9 88 - 10 - ~7131=2, 7131/1.7=2...(4) HB3 ASP 82 - HD21 ASN 78 poor 7 63 - 12 - 4.0/7122=2, 7131/1.7=1...(5) HD3 ARG 66 - HD21 ASN 78 lone 5 100 - 5 - 7131/1.7=1 HB2 PHE 104 - HD21 ASN 78 lone 3 77 - 4 - HB3 PHE 104 - HD21 ASN 78 lone 3 73 - 4 - HE2 LYS 58 - HD21 ASN 78 lone 2 59 - 4 - HE3 LYS 31 - HD21 ASN 78 lone 2 61 - 2 - HE2 LYS 31 - HD21 ASN 78 lone 2 61 - 2 - Peak 7126 from nnoeabs.peaks (6.75, 7.57, 111.17 ppm; 2.49 A): 1 out of 4 assignments used, quality = 1.00: * HD22 ASN 78 + HD21 ASN 78 OK 100 100 - 100 - 1.7=100 HE21 GLN 86 - HD21 ASN 78 OK 11 96 - 12 - 7506=2, 10029/3.5=1...(5) HE21 GLN 49 - HD21 ASN 78 lone 10 100 - 10 - 3.5/9360=1, 3.5/9361=1 HE21 GLN 89 - HD21 ASN 78 lone 3 99 - 2 - Peak 7127 from nnoeabs.peaks (6.75, 6.75, 111.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 78 + HD22 ASN 78 OK 100 100 - 100 Peak 7128 from nnoeabs.peaks (8.45, 6.75, 111.17 ppm; 5.07 A): 3 out of 7 assignments used, quality = 0.96: * H ASN 78 + HD22 ASN 78 OK 88 100 - 88 - 5.6=73, 2478/3.5=19...(7) H THR 74 + HD22 ASN 78 OK 47 91 - 53 - 4.0/8473=18, 4.6/9944=9...(11) H ASP 82 + HD22 ASN 78 OK 37 99 - 37 - 10632/4.5=10, 7122/1.7=7...(12) H LEU 55 - HD22 ASN 78 OK 28 99 - 29 - 3.6/9987=7, 7122/1.7=6...(7) H TRP 48 - HD22 ASN 78 poor 9 59 - 15 - 3.0/9298=4, ~9300=3...(5) H ALA 22 - HD22 ASN 78 lone 9 100 - 8 - 7122/1.7=2, 2478/3.5=1...(4) H HIS 7 - HD22 ASN 78 lone 6 91 - 6 - 7122/1.7=1, 2478/3.5=1 Peak 7130 from nnoeabs.peaks (2.84, 6.75, 111.17 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ASN 78 + HD22 ASN 78 OK 100 100 - 100 - 3.5=100 HB2 PHE 10 - HD22 ASN 78 OK 11 85 - 12 - 7124/1.7=3, 2472/4.5=2...(4) HE2 LYS 88 - HD22 ASN 78 OK 10 65 - 15 - 1.8/7131=3, 7124/1.7=3...(6) HE2 LYS 58 - HD22 ASN 78 lone 8 92 - 8 - 7124/1.7=2, 2488/3.5=1 HB3 ASN 108 - HD22 ASN 78 lone 8 96 - 8 - 7124/1.7=2, 2488/3.5=1 Peak 7131 from nnoeabs.peaks (2.90, 6.75, 111.17 ppm; 3.69 A): 1 out of 11 assignments used, quality = 1.00: * HB3 ASN 78 + HD22 ASN 78 OK 100 100 - 100 - 3.5=100 HB2 ASN 85 - HD22 ASN 78 OK 39 100 - 40 - 7125/1.7=8, 2481/3.5=5...(14) HE3 LYS 88 - HD22 ASN 78 OK 16 93 - 17 - 7125/1.7=3, 1.8/7130=3...(7) HE2 LYS 88 - HD22 ASN 78 OK 10 88 - 12 - ~7125=2, 7125/1.7=2...(5) HB3 ASP 82 - HD22 ASN 78 poor 8 63 - 13 - 4.0/7128=2, 2473/4.5=2...(6) HD3 ARG 66 - HD22 ASN 78 lone 6 100 - 6 - 7125/1.7=1 HB2 PHE 104 - HD22 ASN 78 lone 4 77 - 5 - HB3 PHE 104 - HD22 ASN 78 lone 3 73 - 5 - HE2 LYS 58 - HD22 ASN 78 lone 3 59 - 4 - HE3 LYS 31 - HD22 ASN 78 lone 2 61 - 3 - HE2 LYS 31 - HD22 ASN 78 lone 2 61 - 3 - Peak 7132 from nnoeabs.peaks (7.57, 6.75, 111.17 ppm; 2.49 A): 1 out of 8 assignments used, quality = 1.00: * HD21 ASN 78 + HD22 ASN 78 OK 100 100 - 100 - 1.7=100 H GLU 75 - HD22 ASN 78 OK 20 75 - 27 - 4.2/8473=4, 3.0/10496=4...(14) H GLN 86 - HD22 ASN 78 lone 10 100 - 10 - 7493/3.5=2, 4.4/7131=1...(4) H GLN 49 - HD22 ASN 78 lone 6 100 - 6 - HD22 ASN 87 - HD22 ASN 78 lone 1 96 - 1 - H ASN 68 - HD22 ASN 78 lone 1 77 - 1 - H ALA 95 - HD22 ASN 78 lone 1 82 - 1 - H ARG 44 - HD22 ASN 78 lone 0 77 - 1 - Peak 7133 from nnoeabs.peaks (8.16, 8.16, 121.94 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * H PHE 79 + H PHE 79 OK 100 100 - 100 H VAL 6 + H VAL 6 OK 54 54 - 100 H LEU 109 - H LEU 109 OK 40 40 - 100 Peak 7134 from nnoeabs.peaks (4.05, 8.16, 121.94 ppm; 6.00 A): 4 out of 9 assignments used, quality = 0.88: * HA GLU 75 + H PHE 79 OK 75 100 - 76 - 2358/4.6=32, 10497=31...(6) HA GLU 54 + H PHE 79 OK 32 98 - 33 - 2477/4.6=12, 2485/4.6=9...(5) HB THR 8 + H VAL 6 OK 19 41 - 46 - ~8666=10, ~103=7...(10) HB THR 8 + H PHE 79 OK 12 77 - 15 - 2477/4.6=2, 2485/4.6=2...(6) HA GLU 75 - H LEU 109 poor 8 66 - 12 - 10497=3, 4.8/7135=2, 2358/4.2=2 HA GLU 75 - H VAL 6 poor 7 62 - 11 - 10497=3, 4.8/2396=1...(4) HA GLU 54 - H VAL 6 lone 5 58 - 8 - ~6681=2, 3.6/7119=1 HA GLU 54 - H LEU 109 lone 3 61 - 6 - 1622/4.0=1 HB THR 8 - H LEU 109 lone 2 44 - 5 - 8689/4.7=1, 8688/4.7=1 Peak 7135 from nnoeabs.peaks (3.52, 8.16, 121.94 ppm; 3.83 A): 4 out of 18 assignments used, quality = 0.73: * HA VAL 76 + H PHE 79 OK 51 100 - 51 - 2396=12, 4.8/10497=9...(10) HA THR 74 + H PHE 79 OK 22 85 - 26 - 2396=5, 7152/4.6=3...(9) HA PRO 43 + H PHE 79 OK 17 100 - 17 - 11283=3, 2501/4.1=3...(7) HD2 PRO 43 + H PHE 79 OK 15 99 - 15 - 3.6/11283=3, 2501/4.1=2...(6) HB2 SER 38 - H PHE 79 poor 9 73 - 13 - 2510/4.1=2, 2501/4.1=2...(6) HA VAL 76 - H LEU 109 poor 8 66 - 13 - 3.6/7136=2, 2396=2, 3.2/10505=2 HA GLU 56 - H PHE 79 lone 7 85 - 9 - 3.6/9993=1, 7106/4.6=1 HA THR 74 - H LEU 109 lone 5 50 - 10 - 2396=1 HA VAL 76 - H VAL 6 lone 4 62 - 7 - 2396=1, 3.2/10505=1, 4.8/10497=1 HA THR 74 - H VAL 6 lone 2 47 - 5 - HA GLU 56 - H LEU 109 lone 2 50 - 4 - 9525/4.2=1 HA GLU 56 - H VAL 6 lone 2 47 - 4 - HD2 PRO 43 - H LEU 109 lone 2 64 - 3 - HA PRO 43 - H LEU 109 lone 2 65 - 3 - HD2 PRO 43 - H VAL 6 lone 1 60 - 2 - HA PRO 43 - H VAL 6 lone 1 62 - 2 - HB2 SER 38 - H LEU 109 lone 1 41 - 2 - HB2 SER 38 - H VAL 6 lone 0 39 - 1 - Peak 7136 from nnoeabs.peaks (8.35, 8.16, 121.94 ppm; 4.15 A): 4 out of 18 assignments used, quality = 0.78: H GLU 110 + H LEU 109 OK 53 64 - 83 - 4.7=71, 3002/3.0=20...(9) * H ILE 77 + H PHE 79 OK 35 100 - 35 - 3.6/7135=10, 7100/4.6=9...(6) H ILE 77 + H LEU 109 OK 20 66 - 30 - 3018/4.0=4, 3002/3.0=4...(13) H ALA 73 + H PHE 79 OK 12 70 - 18 - 2.9/9897=3, 7107/4.6=2...(6) H GLU 110 - H PHE 79 lone 10 99 - 10 - 7107/4.6=2, 7368=1 H ALA 73 - H LEU 109 poor 9 39 - 25 - 3002/3.0=4, 3018/4.0=4...(8) H GLU 110 - H VAL 6 poor 9 60 - 14 - 7368=2, 2.9/3049=2...(7) H VAL 103 - H LEU 109 poor 7 47 - 14 - 3002/3.0=3, 3010/4.0=2...(4) H VAL 103 - H PHE 79 lone 6 82 - 7 - 7287/3.6=2, 7107/4.6=1 H ILE 77 - H VAL 6 lone 5 62 - 7 - 4.7/7119=1 H ASP 53 - H PHE 79 lone 4 61 - 7 - 6674/4.6=2 H ALA 73 - H VAL 6 poor 4 36 - 12 - 4.6/6988=1, 2.9/9897=1...(5) H ASP 53 - H LEU 109 lone 3 33 - 8 - 3002/3.0=1, 3042/4.7=1 H GLN 89 - H LEU 109 lone 3 52 - 5 - H GLN 89 - H PHE 79 lone 2 88 - 2 - H ASP 53 - H VAL 6 lone 2 31 - 6 - 6670/3.0=1 H VAL 103 - H VAL 6 lone 1 44 - 3 - H GLN 89 - H VAL 6 lone 1 49 - 1 - Peak 7137 from nnoeabs.peaks (3.40, 8.16, 121.94 ppm; 6.00 A): 4 out of 9 assignments used, quality = 0.83: * HA ILE 77 + H PHE 79 OK 60 100 - 60 - 7153/4.6=31, 3.6/7119=14...(6) HA ILE 77 + H LEU 109 OK 31 66 - 48 - 8310/3.0=7, 2418/4.7=7...(13) HB3 TRP 48 + H PHE 79 OK 29 100 - 29 - 7153/4.6=7, 8633/4.6=5...(9) HB3 PHE 40 + H PHE 79 OK 12 100 - 12 - 7153/4.6=4, ~10371=3 HB3 PHE 40 - H LEU 109 poor 10 66 - 14 - ~9288=2, 8310/3.0=2...(6) HA ILE 77 - H VAL 6 poor 8 62 - 12 - 3.6/7119=2, 3.2/11063=2...(5) HB3 TRP 48 - H LEU 109 poor 8 66 - 12 - 8603/4.2=3, 9322/9968=1 HB3 TRP 48 - H VAL 6 lone 3 62 - 5 - HB3 PHE 40 - H VAL 6 lone 2 62 - 4 - Peak 7138 from nnoeabs.peaks (8.45, 8.16, 121.94 ppm; 3.64 A): 6 out of 21 assignments used, quality = 0.92: * H ASN 78 + H PHE 79 OK 67 100 - 67 - 4.6=49, 4.1/2484=10...(10) H ASP 82 + H PHE 79 OK 41 99 - 41 - 4.6/9996=10, 10634/3.0=8...(10) H HIS 7 + H VAL 6 OK 34 51 - 66 - 4.5=53, 4.5/52=13...(5) H THR 74 + H PHE 79 OK 19 91 - 21 - 3.0/7135=4, 3.6/9897=2...(10) H LEU 55 + H PHE 79 OK 17 99 - 17 - 7119=2, 2478/4.6=2...(5) H ASN 78 + H LEU 109 OK 11 66 - 16 - 3.6/7137=2, 7119=2...(6) H ALA 22 - H PHE 79 lone 8 100 - 8 - 11193/4.6=3 H ASN 78 - H VAL 6 poor 8 62 - 12 - 2.9/2476=2, 7119=2...(4) H HIS 7 - H PHE 79 lone 7 91 - 7 - 3.6/46=2, 4.5/52=1 H TRP 48 - H PHE 79 poor 6 59 - 10 - 4.0/7137=2, 3.6/9282=2...(4) H THR 74 - H LEU 109 poor 6 54 - 11 - 7047/3.0=2, 7043/4.7=1 H HIS 7 - H LEU 109 lone 4 54 - 8 - 3.6/46=2, 10820/3.6=2, 4.5/52=1 H LEU 55 - H LEU 109 lone 4 63 - 6 - H LEU 55 - H VAL 6 lone 4 60 - 6 - 6695/3.0=1 H THR 74 - H VAL 6 lone 4 51 - 7 - 7042/4.6=1 H ASP 82 - H VAL 6 lone 3 61 - 4 - H ALA 22 - H VAL 6 lone 2 62 - 4 - H ASP 82 - H LEU 109 lone 2 64 - 3 - H TRP 48 - H LEU 109 lone 2 32 - 5 - 3.6/9282=1 H TRP 48 - H VAL 6 lone 1 30 - 4 - 4.6/9263=2, 3.6/9282=1 H ALA 22 - H LEU 109 lone 1 66 - 2 - Peak 7139 from nnoeabs.peaks (4.38, 8.16, 121.94 ppm; 5.37 A): 1 out of 12 assignments used, quality = 1.00: * HA ASN 78 + H PHE 79 OK 100 100 - 100 - 3.6=100 HA ASN 85 - H PHE 79 OK 30 90 - 34 - 2479/4.6=9, 3306/4.6=9...(7) HA ASP 82 - H PHE 79 OK 28 65 - 43 - ~10634=12, ~10371=9...(9) HA ASN 78 - H VAL 6 OK 12 62 - 20 - 2476=4, 3.0/2484=3...(6) HA VAL 103 - H PHE 79 OK 11 100 - 11 - 7114/4.6=3, 3.0/7136=1...(4) HA ASN 78 - H LEU 109 poor 10 66 - 15 - 2.9/7119=2, 2472/4.2=2...(6) HA VAL 103 - H LEU 109 poor 9 65 - 14 - ~7283=3, ~3002=3...(5) HA VAL 103 - H VAL 6 lone 3 61 - 4 - HA ASN 85 - H VAL 6 lone 2 50 - 5 - HA ASN 85 - H LEU 109 lone 2 53 - 4 - 4.8/7145=1 HA ASP 82 - H VAL 6 lone 1 34 - 4 - HA ASP 82 - H LEU 109 lone 1 36 - 3 - Peak 7140 from nnoeabs.peaks (2.84, 8.16, 121.94 ppm; 3.80 A): 3 out of 15 assignments used, quality = 0.85: * HB2 ASN 78 + H PHE 79 OK 70 100 - 70 - 4.6=55, 1.8/7141=15...(6) HB3 ASN 108 + H LEU 109 OK 44 59 - 74 - 4.2=72, 10735/4.7=3, 3.5/9993=1 HB2 PHE 10 + H PHE 79 OK 13 85 - 15 - 2472/3.6=3, 1.8/137=2...(7) HB3 ASN 108 - H PHE 79 lone 6 96 - 7 - 2472/3.6=2, 3.5/9993=1 HE2 LYS 58 - H PHE 79 lone 6 92 - 6 - 2472/3.6=1, 11097/4.1=1 HB2 ASN 78 - H VAL 6 lone 6 62 - 9 - 2484=2, 3.0/2476=2...(4) HB2 ASN 78 - H LEU 109 lone 6 66 - 8 - 2484=1, 1.8/2492=1...(5) HE2 LYS 88 - H PHE 79 lone 5 65 - 7 - 1.8/7141=2, 11097/4.1=1 HB3 ASN 108 - H VAL 6 lone 5 56 - 8 - 3.0/2980=2, ~8670=2...(4) HE2 LYS 58 - H VAL 6 lone 3 52 - 7 - ~8667=3, ~1816=2 HE2 LYS 58 - H LEU 109 lone 3 55 - 5 - HB2 PHE 10 - H VAL 6 lone 1 47 - 3 - HB2 PHE 10 - H LEU 109 lone 1 50 - 3 - HE2 LYS 88 - H LEU 109 lone 1 36 - 2 - HE2 LYS 88 - H VAL 6 lone 0 34 - 1 - Peak 7141 from nnoeabs.peaks (2.90, 8.16, 121.94 ppm; 3.77 A): 3 out of 33 assignments used, quality = 0.78: * HB3 ASN 78 + H PHE 79 OK 68 100 - 68 - 4.6=54, 1.8/2484=16...(6) HB2 ASN 85 + H PHE 79 OK 20 100 - 20 - 2473/3.6=6, 2481/4.6=4...(6) HB3 ASP 82 + H PHE 79 OK 14 63 - 23 - ~10371=6, 4.0/7138=4...(8) HB2 PHE 104 - H PHE 79 poor 9 77 - 11 - 4.4/7150=2, 10370/3.0=2 HB3 PHE 104 - H PHE 79 poor 8 73 - 11 - 4.4/7150=2, 10370/3.0=2 HE3 LYS 88 - H PHE 79 lone 7 93 - 7 - 2473/3.6=1, 2481/4.6=1 HB3 ASN 78 - H VAL 6 lone 5 62 - 8 - 3.0/2476=2, 1.8/2484=2...(4) HD3 ARG 66 - H PHE 79 lone 5 100 - 5 - HB3 ASN 78 - H LEU 109 lone 5 66 - 7 - 1.8/2484=1, 2492=1...(4) HE2 LYS 88 - H PHE 79 lone 5 88 - 5 - 11097/4.1=1 HE2 LYS 58 - H PHE 79 lone 2 59 - 3 - HD3 ARG 66 - H LEU 109 lone 2 66 - 3 - HE2 LYS 58 - H VAL 6 lone 2 30 - 6 - ~8667=3, ~1816=2 HB2 ASN 85 - H VAL 6 lone 2 62 - 2 - HE3 LYS 88 - H LEU 109 lone 1 56 - 2 - HE2 LYS 58 - H LEU 109 lone 1 32 - 3 - HD3 ARG 66 - H VAL 6 lone 1 62 - 2 - HB2 ASN 85 - H LEU 109 lone 1 66 - 2 - HE2 LYS 88 - H LEU 109 lone 1 52 - 2 - HE3 LYS 31 - H PHE 79 lone 1 61 - 1 - HE2 LYS 31 - H PHE 79 lone 1 61 - 1 - HB2 PHE 104 - H VAL 6 lone 1 41 - 2 - HB3 PHE 104 - H VAL 6 lone 1 39 - 2 - HB3 ASP 82 - H VAL 6 lone 1 32 - 2 - HB3 ASP 82 - H LEU 109 lone 1 35 - 2 - HE2 LYS 31 - H VAL 6 lone 1 31 - 2 - HE3 LYS 31 - H VAL 6 lone 1 31 - 2 - HB2 PHE 104 - H LEU 109 lone 1 44 - 1 - HE3 LYS 88 - H VAL 6 lone 0 53 - 1 - HB3 PHE 104 - H LEU 109 lone 0 41 - 1 - HE2 LYS 88 - H VAL 6 lone 0 49 - 1 - HE2 LYS 31 - H LEU 109 lone 0 33 - 1 - HE3 LYS 31 - H LEU 109 lone 0 33 - 1 - Peak 7144 from nnoeabs.peaks (4.74, 8.16, 121.94 ppm; 3.92 A): 1 out of 9 assignments used, quality = 1.00: * HA PHE 79 + H PHE 79 OK 100 100 - 100 - 3.0=100 HA TRP 16 - H PHE 79 OK 25 77 - 33 - 2503/4.1=6, 2512/4.1=6...(11) HA LEU 36 - H PHE 79 lone 7 85 - 8 - 2512/4.1=1, 2503/4.1=1 HA PHE 79 - H VAL 6 poor 7 62 - 11 - 2493=3, 3.6/7156=2...(5) HA LEU 36 - H LEU 109 lone 4 50 - 9 - 1019/4.0=2, 1021/4.0=2 HA PHE 79 - H LEU 109 lone 4 66 - 6 - 2493=1, 3.6/7156=1 HA TRP 16 - H VAL 6 lone 1 41 - 3 - HA TRP 16 - H LEU 109 lone 1 44 - 2 - HA LEU 36 - H VAL 6 lone 1 47 - 2 - Peak 7145 from nnoeabs.peaks (3.79, 8.16, 121.94 ppm; 3.21 A): 4 out of 33 assignments used, quality = 0.84: * HB2 PHE 79 + H PHE 79 OK 69 100 - 69 - 4.1=50, 1.8/7146=16...(7) HA TRP 80 + H PHE 79 OK 29 94 - 31 - 2.9/7150=13, 3.6/9996=9...(5) HB3 TRP 16 + H PHE 79 OK 19 99 - 19 - 2495/3.0=3, 3.0/7144=3...(9) HA LYS 84 + H PHE 79 OK 10 96 - 11 - 2.9/7147=2, 2495/3.0=2...(5) HA ALA 73 - H PHE 79 poor 9 90 - 10 - 2.1/9897=2, 3.6/7138=1 HA ALA 73 - H LEU 109 poor 6 53 - 12 - 10495/4.7=2, 2323/4.0=1...(4) HA LYS 84 - H LEU 109 lone 5 59 - 9 - 3214/4.2=2, 3207/4.7=1...(4) HA3 GLY 97 - H PHE 79 lone 5 91 - 5 - 1.8/7146=1, 2683/4.1=1 HB2 SER 105 - H PHE 79 lone 4 90 - 5 - 3.9/7150=2 HB3 SER 105 - H PHE 79 lone 4 88 - 5 - 3.9/7150=2 HB2 PHE 79 - H VAL 6 lone 4 62 - 6 - 2502=1, 3.0/2493=1, 1.8/2511=1 HA LYS 98 - H PHE 79 lone 4 90 - 4 - HB2 PHE 79 - H LEU 109 lone 3 66 - 5 - HA ARG 44 - H PHE 79 lone 3 92 - 3 - 3.0/9994=1 HD3 PRO 35 - H PHE 79 lone 2 61 - 4 - HA ALA 73 - H VAL 6 lone 2 50 - 4 - HA TRP 80 - H VAL 6 lone 2 54 - 3 - 2.9/7156=2 HA TRP 80 - H LEU 109 lone 2 57 - 3 - HB3 TRP 16 - H VAL 6 lone 1 59 - 2 - HA ARG 44 - H LEU 109 lone 1 55 - 2 - HB3 TRP 16 - H LEU 109 lone 1 63 - 2 - HA LYS 84 - H VAL 6 lone 1 56 - 2 - HA LYS 98 - H VAL 6 lone 1 50 - 2 - HA LYS 98 - H LEU 109 lone 1 53 - 1 - HB2 SER 105 - H LEU 109 lone 1 53 - 1 - HB3 SER 105 - H LEU 109 lone 1 52 - 1 - HB2 SER 105 - H VAL 6 lone 1 50 - 1 - HB3 SER 105 - H VAL 6 lone 1 49 - 1 - HA ARG 44 - H VAL 6 lone 0 52 - 1 - HA3 GLY 97 - H LEU 109 lone 0 54 - 1 - HA3 GLY 97 - H VAL 6 lone 0 51 - 1 - HD3 PRO 35 - H LEU 109 lone 0 33 - 1 - HD3 PRO 35 - H VAL 6 lone 0 31 - 1 - Peak 7146 from nnoeabs.peaks (3.67, 8.16, 121.94 ppm; 3.35 A): 2 out of 33 assignments used, quality = 0.76: * HB3 PHE 79 + H PHE 79 OK 72 100 - 72 - 4.1=56, 1.8/2502=15...(6) HA LEU 83 + H PHE 79 OK 13 92 - 14 - 2505/4.1=3, 7159/4.6=3...(5) HB3 SER 9 - H PHE 79 lone 8 94 - 9 - 120=2, 1.8/120=1 HB2 SER 9 - H PHE 79 lone 8 92 - 9 - 120=2, 1.8/120=1 HA2 GLY 97 - H PHE 79 lone 6 100 - 6 - 2680/4.1=1 HB3 SER 38 - H PHE 79 lone 5 70 - 7 - 1.8/7135=2, 1094/4.6=1 HB3 PHE 79 - H VAL 6 lone 4 62 - 7 - 2511=1, 1.8/2502=1, 3.0/2493=1 HA GLU 63 - H PHE 79 lone 4 100 - 4 - HA GLN 50 - H PHE 79 lone 4 73 - 5 - 3.6/7147=1, 1397/4.6=1 HD2 PRO 35 - H PHE 79 lone 3 79 - 4 - HB3 SER 34 - H PHE 79 lone 3 97 - 3 - HB3 PHE 79 - H LEU 109 lone 3 66 - 4 - HA GLN 96 - H PHE 79 lone 2 79 - 3 - HA GLN 50 - H LEU 109 lone 2 41 - 4 - HB3 SER 9 - H VAL 6 lone 2 54 - 3 - HB2 SER 9 - H VAL 6 lone 1 52 - 3 - HA LEU 83 - H LEU 109 lone 1 55 - 3 - HA GLU 63 - H VAL 6 lone 1 61 - 1 - HA GLU 63 - H LEU 109 lone 1 65 - 1 - HB3 SER 38 - H LEU 109 lone 1 39 - 1 - HA LEU 83 - H VAL 6 lone 1 52 - 1 - HB3 SER 34 - H VAL 6 lone 0 57 - 1 - HB3 SER 34 - H LEU 109 lone 0 61 - 1 - HA2 GLY 97 - H VAL 6 lone 0 62 - 1 - HA2 GLY 97 - H LEU 109 lone 0 66 - 1 - HB3 SER 9 - H LEU 109 lone 0 57 - 1 - HB2 SER 9 - H LEU 109 lone 0 55 - 1 - HA GLN 50 - H VAL 6 lone 0 39 - 1 - HD2 PRO 35 - H LEU 109 lone 0 45 - 1 - HA GLN 96 - H LEU 109 lone 0 45 - 1 - HD2 PRO 35 - H VAL 6 lone 0 42 - 1 - HA GLN 96 - H VAL 6 lone 0 42 - 1 - HB3 SER 38 - H VAL 6 lone 0 36 - 1 - Peak 7147 from nnoeabs.peaks (7.68, 8.16, 121.94 ppm; 3.94 A): 5 out of 21 assignments used, quality = 0.94: * QD PHE 79 + H PHE 79 OK 85 100 - 85 - 4.6=65, 2497/3.0=19...(6) H VAL 69 + H PHE 79 OK 27 100 - 26 - 6934=6, 2497/3.0=3...(11) HE3 TRP 16 + H PHE 79 OK 24 100 - 24 - 2497/3.0=5, 7160/4.6=5...(7) H LYS 84 + H PHE 79 OK 19 85 - 22 - 2506/4.1=4, 2515/4.1=3...(7) H LEU 51 + H PHE 79 OK 13 98 - 13 - 2497/3.0=2, 7160/4.6=2...(4) H LYS 84 - H LEU 109 poor 7 50 - 15 - 10739/4.7=3, 10740/4.7=3...(6) H LEU 51 - H LEU 109 lone 6 62 - 9 - 6627/4.0=2, 6615/3.0=2 H TYR 39 - H PHE 79 lone 6 81 - 7 - 4.6/7135=1 QD PHE 79 - H VAL 6 lone 5 62 - 9 - 2.4/2502=2, 2.4/2511=2...(5) QD PHE 79 - H LEU 109 lone 4 66 - 6 - H VAL 69 - H VAL 6 lone 3 62 - 5 - H LEU 51 - H VAL 6 lone 2 58 - 4 - H GLU 94 - H PHE 79 lone 2 63 - 3 - HE3 TRP 16 - H LEU 109 lone 1 66 - 2 - H LYS 84 - H VAL 6 lone 1 47 - 3 - HE3 TRP 16 - H VAL 6 lone 1 62 - 2 - H VAL 69 - H LEU 109 lone 1 66 - 2 - H TYR 39 - H LEU 109 lone 1 46 - 2 - H GLU 94 - H LEU 109 lone 1 35 - 2 - H TYR 39 - H VAL 6 lone 0 43 - 1 - H GLU 94 - H VAL 6 lone 0 32 - 1 - Peak 7150 from nnoeabs.peaks (8.88, 8.16, 121.94 ppm; 3.42 A): 3 out of 21 assignments used, quality = 0.71: * H TRP 80 + H PHE 79 OK 63 100 - 63 - 4.6=40, 4.6/9996=9...(11) H SER 105 + H PHE 79 OK 11 94 - 12 - 2500/3.0=3, 2509/4.1=2...(4) H LEU 15 + H PHE 79 OK 10 99 - 11 - 2500/3.0=2, 8820/4.6=2...(5) H TRP 80 - H VAL 6 lone 5 62 - 8 - 7156=3, 3.6/2493=1 H TRP 80 - H LEU 109 lone 4 66 - 6 - 7156=2 H GLU 101 - H PHE 79 lone 4 81 - 5 - H LYS 13 - H PHE 79 lone 3 79 - 4 - H ALA 64 - H PHE 79 lone 3 70 - 4 - H LYS 13 - H LEU 109 lone 3 45 - 6 - 6114/5.0=1 H ALA 24 - H LEU 109 lone 2 33 - 5 - 6298/3.0=1 H SER 105 - H LEU 109 lone 1 57 - 2 - H ALA 24 - H PHE 79 lone 1 61 - 2 - H LEU 15 - H VAL 6 lone 1 59 - 2 - H SER 105 - H VAL 6 lone 1 54 - 2 - H LEU 15 - H LEU 109 lone 1 63 - 1 - H LYS 13 - H VAL 6 lone 1 42 - 2 - H GLU 101 - H VAL 6 lone 1 43 - 2 - H GLU 101 - H LEU 109 lone 1 46 - 1 - H ALA 64 - H VAL 6 lone 0 36 - 1 - H ALA 64 - H LEU 109 lone 0 39 - 1 - H ALA 24 - H VAL 6 lone 0 31 - 1 - Peak 7151 from nnoeabs.peaks (8.88, 8.88, 119.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TRP 80 + H TRP 80 OK 100 100 - 100 Peak 7152 from nnoeabs.peaks (3.52, 8.88, 119.68 ppm; 3.62 A): 4 out of 6 assignments used, quality = 0.65: * HA VAL 76 + H TRP 80 OK 45 100 - 45 - 9924=9, 3.2/10003=8...(9) HA THR 74 + H TRP 80 OK 17 85 - 20 - 9924=4, 7135/4.6=2...(7) HA PRO 43 + H TRP 80 OK 13 100 - 13 - 11283/4.6=3, 2501/4.7=2...(5) HD2 PRO 43 + H TRP 80 OK 12 99 - 12 - 2501/4.7=2, 2510/4.7=2...(7) HB2 SER 38 - H TRP 80 lone 7 73 - 10 - 2510/4.7=2, 2501/4.7=2...(5) HA GLU 56 - H TRP 80 lone 3 85 - 4 - Peak 7153 from nnoeabs.peaks (3.40, 8.88, 119.68 ppm; 3.78 A): 2 out of 3 assignments used, quality = 0.55: * HA ILE 77 + H TRP 80 OK 50 100 - 50 - 2427/3.6=15, 2426=14...(9) HB3 TRP 48 + H TRP 80 OK 11 100 - 11 - 2538/3.6=3, 7137/4.6=2 HB3 PHE 40 - H TRP 80 lone 6 100 - 6 - 2538/3.6=2 Peak 7154 from nnoeabs.peaks (8.45, 8.88, 119.68 ppm; 4.70 A): 5 out of 7 assignments used, quality = 0.92: H ASP 82 + H TRP 80 OK 62 99 - 62 - 4.6/10356=27...(9) * H ASN 78 + H TRP 80 OK 49 100 - 50 - 3.6/7153=27, 4.6/7156=17...(7) H ALA 22 + H TRP 80 OK 40 100 - 40 - 4.3/8881=13...(6) H THR 74 + H TRP 80 OK 24 91 - 26 - 3.0/7152=7, 4.0/10001=3...(8) H LEU 55 + H TRP 80 OK 14 99 - 15 - 4.5/10003=3, 7119/4.6=2...(4) H TRP 48 - H TRP 80 poor 7 59 - 12 - 4.0/7153=5, 8601/7153=2 H HIS 7 - H TRP 80 lone 5 91 - 6 - 4.5/7156=2 Peak 7156 from nnoeabs.peaks (8.16, 8.88, 119.68 ppm; 3.49 A): 3 out of 8 assignments used, quality = 0.75: * H PHE 79 + H TRP 80 OK 66 100 - 66 - 4.6=43, 9996/4.6=9...(11) HE3 TRP 42 + H TRP 80 OK 18 100 - 18 - 2.5/11037=4, 2493/3.6=3...(8) H LEU 70 + H TRP 80 OK 10 97 - 10 - 6941/4.5=3, 2493/3.6=2...(5) H PHE 10 - H TRP 80 lone 10 97 - 10 - 2511/4.7=2, 2493/3.6=2...(4) H VAL 6 - H TRP 80 lone 8 94 - 8 - 7150=2, 8671/3.6=2 H LEU 109 - H TRP 80 lone 5 71 - 6 - 7150=2 H VAL 29 - H TRP 80 lone 3 68 - 4 - H HIS 111 - H TRP 80 lone 1 85 - 1 - Peak 7157 from nnoeabs.peaks (4.74, 8.88, 119.68 ppm; 5.39 A): 2 out of 3 assignments used, quality = 1.00: * HA PHE 79 + H TRP 80 OK 100 100 - 100 - 3.6=100 HA TRP 16 + H TRP 80 OK 52 77 - 68 - 2503/4.7=10, 2512/4.7=9...(17) HA LEU 36 - H TRP 80 OK 11 85 - 13 - 2512/4.7=2, 2503/4.7=2...(5) Peak 7158 from nnoeabs.peaks (3.79, 8.88, 119.68 ppm; 3.28 A): 2 out of 11 assignments used, quality = 0.98: HA TRP 80 + H TRP 80 OK 94 94 - 100 - 2.9=100 * HB2 PHE 79 + H TRP 80 OK 64 100 - 65 - 4.7=35, 1.8/7159=12...(14) HB3 TRP 16 - H TRP 80 OK 33 99 - 34 - 3.0/7157=3, 4.2/7160=3...(15) HA LYS 84 - H TRP 80 OK 14 96 - 15 - 2.9/7160=2, ~10006=2...(5) HA ALA 73 - H TRP 80 poor 10 90 - 11 - 3.6/7154=2, 9903/10003=1 HA3 GLY 97 - H TRP 80 lone 6 91 - 7 - 1.8/7159=1 HB2 SER 105 - H TRP 80 lone 6 90 - 6 - HB3 SER 105 - H TRP 80 lone 6 88 - 6 - HA LYS 98 - H TRP 80 lone 5 90 - 5 - HA ARG 44 - H TRP 80 lone 4 92 - 4 - HD3 PRO 35 - H TRP 80 lone 3 61 - 5 - Peak 7159 from nnoeabs.peaks (3.67, 8.88, 119.68 ppm; 3.85 A): 2 out of 11 assignments used, quality = 0.86: * HB3 PHE 79 + H TRP 80 OK 79 100 - 79 - 4.7=57, 1.8/2509=16...(12) HA LEU 83 + H TRP 80 OK 34 92 - 38 - 3.8/10002=7, ~10980=6...(12) HA2 GLY 97 - H TRP 80 lone 9 100 - 8 - 2505/4.7=2, 1.8/7163=1...(5) HA GLU 63 - H TRP 80 lone 7 100 - 7 - 1961=1 HB3 SER 38 - H TRP 80 poor 7 70 - 10 - 1.8/7152=3, 1094/4.5=2 HB3 SER 9 - H TRP 80 lone 7 94 - 8 - 4.3/7156=2, 7146/4.6=1 HB2 SER 9 - H TRP 80 lone 7 92 - 8 - 4.3/7156=2, 7146/4.6=1 HA GLN 50 - H TRP 80 lone 6 73 - 9 - 3.6/7160=2, 1397/4.5=1 HD2 PRO 35 - H TRP 80 lone 6 79 - 7 - 1.8/7163=1 HB3 SER 34 - H TRP 80 lone 6 97 - 6 - HA GLN 96 - H TRP 80 lone 4 79 - 5 - Peak 7160 from nnoeabs.peaks (7.68, 8.88, 119.68 ppm; 4.19 A): 2 out of 7 assignments used, quality = 0.97: * QD PHE 79 + H TRP 80 OK 94 100 - 94 - 4.5=79, 2497/3.6=19...(16) HE3 TRP 16 + H TRP 80 OK 59 100 - 59 - 4.3/11037=13...(13) H LYS 84 - H TRP 80 OK 29 85 - 35 - 10006/2.9=7, 4.9/10002=7...(9) H LEU 51 - H TRP 80 OK 24 98 - 24 - 2.9/7165=4, 4.6/10422=4...(10) H VAL 69 - H TRP 80 OK 19 100 - 18 - 6934/4.6=3, 2497/3.6=3...(7) H TYR 39 - H TRP 80 poor 9 81 - 11 - 4.6/7152=2 H GLU 94 - H TRP 80 lone 4 63 - 6 - 10006/2.9=1 Peak 7163 from nnoeabs.peaks (3.77, 8.88, 119.68 ppm; 3.43 A): 2 out of 8 assignments used, quality = 1.00: * HA TRP 80 + H TRP 80 OK 100 100 - 100 - 2.9=100 HB2 PHE 79 + H TRP 80 OK 65 94 - 69 - 4.7=40, 1.8/7159=14...(14) HB3 TRP 16 - H TRP 80 OK 36 100 - 36 - 3.0/7157=4, 437/4.5=4...(15) HA LYS 84 - H TRP 80 OK 10 70 - 15 - 2.9/7160=3, ~10006=2...(5) HA3 GLY 97 - H TRP 80 lone 8 100 - 7 - 1.8/7159=1, 2683/4.7=1 HD3 PRO 35 - H TRP 80 lone 6 92 - 6 - 1.8/7159=1 HA ARG 44 - H TRP 80 lone 4 100 - 4 - HB2 SER 34 - H TRP 80 lone 3 73 - 4 - 1.8/7159=1 Peak 7164 from nnoeabs.peaks (3.24, 8.88, 119.68 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 80 + H TRP 80 OK 100 100 - 100 - 3.6=100 HD2 PRO 100 - H TRP 80 OK 22 81 - 27 - 2521/2.9=5, 2541/3.6=4...(10) Peak 7165 from nnoeabs.peaks (3.47, 8.88, 119.68 ppm; 3.47 A): 4 out of 6 assignments used, quality = 0.94: * HB3 TRP 80 + H TRP 80 OK 91 100 - 91 - 3.6=88, 4.6/10356=14...(8) HA LEU 51 + H TRP 80 OK 16 100 - 16 - 3.9/10422=3, 2522/2.9=3...(6) HA ALA 95 + H TRP 80 OK 16 100 - 16 - 10133/4.5=3, 2522/2.9=3...(5) HA ARG 66 + H TRP 80 OK 10 96 - 11 - 2522/2.9=2, 2030/4.5=1 HB2 SER 38 - H TRP 80 lone 9 96 - 9 - 1089/4.5=2, 1.8/7159=1 HA GLN 49 - H TRP 80 lone 6 94 - 7 - 2522/2.9=1, 11172/5.9=1 Peak 7167 from nnoeabs.peaks (7.30, 8.88, 119.68 ppm; 4.52 A): 3 out of 13 assignments used, quality = 0.94: * HE3 TRP 80 + H TRP 80 OK 68 100 - 68 - 5.9=44, 4.2/7165=19...(6) QE PHE 79 + H TRP 80 OK 62 100 - 62 - 2.2/7160=16, 4.4/2518=14...(12) QD PHE 99 + H TRP 80 OK 50 100 - 50 - 10846/4.5=11...(16) HH2 TRP 42 - H TRP 80 OK 27 87 - 31 - 2.4/11037=7, 4.3/7156=4...(10) H ASN 20 - H TRP 80 OK 25 99 - 25 - 8861/7.4=8, 8114/8.8=4...(7) QE PHE 104 - H TRP 80 OK 22 99 - 22 - 5673/4.5=4, ~10867=2...(8) HE22 GLN 81 - H TRP 80 OK 16 71 - 22 - 6.5/10356=15, 4.6/2843=2 HZ3 TRP 42 - H TRP 80 OK 14 65 - 22 - 2.5/7156=6, 10008/2.9=2...(8) HE3 TRP 48 - H TRP 80 OK 12 81 - 15 - 4.2/7153=5, 9296/3.6=2 HZ2 TRP 48 - H TRP 80 OK 11 92 - 12 - 6.5/7153=3, 5671/4.5=1...(4) HE3 TRP 60 - H TRP 80 OK 11 100 - 11 - 2524/2.9=1, 10619/4.6=1...(4) HZ PHE 10 - H TRP 80 lone 9 92 - 10 - 10619/4.6=2, 5671/4.5=1 HE22 GLN 86 - H TRP 80 lone 5 81 - 7 - 10030/4.7=1 Peak 7171 from nnoeabs.peaks (8.27, 8.27, 119.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 93 + H ALA 93 OK 100 100 - 100 Peak 7172 from nnoeabs.peaks (4.01, 8.27, 119.85 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 93 + H ALA 93 OK 100 100 - 100 - 3.0=100 HA GLU 54 - H ALA 93 OK 24 81 - 30 - 7178/4.6=6, 2585/2.9=4...(10) HA ALA 64 - H ALA 93 OK 12 92 - 13 - 2577=3, 2585/2.9=2...(5) HA2 GLY 106 - H ALA 93 lone 5 100 - 4 - 11023/11018=1 Peak 7173 from nnoeabs.peaks (1.31, 8.27, 119.85 ppm; 3.34 A): 1 out of 8 assignments used, quality = 1.00: * QB ALA 93 + H ALA 93 OK 100 100 - 100 - 2.9=100 HG3 LYS 88 - H ALA 93 lone 6 99 - 6 - 7179/4.6=2, 2579/3.0=1 HB3 LYS 98 - H ALA 93 lone 5 100 - 4 - HG2 ARG 66 - H ALA 93 lone 5 91 - 5 - 2579/3.0=1 HB2 LYS 13 - H ALA 93 lone 3 100 - 3 - HG2 LYS 58 - H ALA 93 lone 1 75 - 2 - HG LEU 83 - H ALA 93 lone 1 59 - 2 - HB ILE 61 - H ALA 93 lone 1 59 - 1 - Peak 7174 from nnoeabs.peaks (7.65, 8.27, 119.85 ppm; 4.34 A): 2 out of 9 assignments used, quality = 0.94: * H GLU 94 + H ALA 93 OK 92 100 - 92 - 4.6=82, 7179/2.9=29...(7) HE22 GLN 96 + H ALA 93 OK 26 100 - 26 - 2587/2.9=7, 2580/3.0=6...(7) H GLU 54 - H ALA 93 OK 22 99 - 22 - 3.0/7172=6, 2587/2.9=5...(6) H LYS 84 - H ALA 93 lone 5 98 - 5 - 2587/2.9=2, 2580/3.0=1 H VAL 69 - H ALA 93 lone 3 63 - 5 - ~10095=2, 2580/3.0=1, 2587/2.9=1 HD21 ASN 20 - H ALA 93 lone 3 98 - 3 - HE21 GLN 19 - H ALA 93 lone 2 96 - 2 - HD21 ASN 108 - H ALA 93 lone 2 100 - 2 - HE3 TRP 16 - H ALA 93 lone 1 70 - 2 - Peak 7176 from nnoeabs.peaks (7.65, 7.65, 119.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 94 + H GLU 94 OK 100 100 - 100 Peak 7177 from nnoeabs.peaks (8.27, 7.65, 119.59 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.81: * H ALA 93 + H GLU 94 OK 81 100 - 81 - 4.6=64, 2.9/7179=26...(7) H SER 38 - H GLU 94 lone 3 100 - 3 - H THR 33 - H GLU 94 lone 3 70 - 4 - Peak 7178 from nnoeabs.peaks (4.01, 7.65, 119.59 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 93 + H GLU 94 OK 100 100 - 100 - 3.6=100 HA GLU 54 - H GLU 94 OK 40 81 - 50 - 1614=8, 3.9/1646=6...(19) HA ALA 64 - H GLU 94 lone 8 92 - 8 - 2585/3.6=2, 7172/4.6=2 HA2 GLY 106 - H GLU 94 lone 3 100 - 3 - Peak 7179 from nnoeabs.peaks (1.31, 7.65, 119.59 ppm; 3.09 A): 2 out of 8 assignments used, quality = 0.83: * QB ALA 93 + H GLU 94 OK 81 100 - 81 - 3.6=65, 2.9/7177=16...(9) HG3 LYS 88 + H GLU 94 OK 12 99 - 12 - 10111/3.0=2, 10116/4.9=2...(5) HG LEU 83 - H GLU 94 lone 6 59 - 10 - 5.1/7185=2, 2.1/10590=2...(5) HB3 LYS 98 - H GLU 94 lone 6 100 - 5 - 10111/3.0=1 HG2 ARG 66 - H GLU 94 lone 5 91 - 5 - HB2 LYS 13 - H GLU 94 lone 3 100 - 3 - HG2 LYS 58 - H GLU 94 lone 2 75 - 3 - HB ILE 61 - H GLU 94 lone 2 59 - 3 - Peak 7180 from nnoeabs.peaks (3.87, 7.65, 119.59 ppm; 3.34 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 94 + H GLU 94 OK 100 100 - 100 - 3.0=100 HA VAL 69 - H GLU 94 OK 24 99 - 24 - 2610/4.9=3, 2173/3.9=2...(14) HA GLN 81 - H GLU 94 lone 7 98 - 7 - 7191/4.6=1 HD3 PRO 43 - H GLU 94 lone 3 98 - 3 - HA ILE 61 - H GLU 94 lone 3 85 - 4 - HB2 SER 107 - H GLU 94 lone 3 95 - 3 - HB3 SER 107 - H GLU 94 lone 3 85 - 3 - HA3 GLY 32 - H GLU 94 lone 2 59 - 4 - HB3 SER 4 - H GLU 94 lone 2 99 - 2 - Peak 7181 from nnoeabs.peaks (1.98, 7.65, 119.59 ppm; 3.28 A): 4 out of 18 assignments used, quality = 0.93: * HB2 GLU 94 + H GLU 94 OK 81 100 - 81 - 3.9=61, 1.8/7183=14...(11) HB2 GLU 54 + H GLU 94 OK 32 88 - 36 - 1.8/7183=6, 3.0/1646=6...(12) HB ILE 90 + H GLU 94 OK 30 100 - 30 - 3.2/10108=8, 3.0/7183=4...(12) HG13 ILE 90 + H GLU 94 OK 27 84 - 33 - 2.1/10108=9, 1.8/7183=5...(12) HB VAL 69 - H GLU 94 OK 18 99 - 18 - 3.0/7180=4, 2177/3.0=3...(7) HB2 GLN 72 - H GLU 94 OK 15 98 - 16 - 2590/3.0=2, 1.8/7184=2...(8) HB3 GLN 19 - H GLU 94 lone 6 100 - 5 - 1.8/7184=1, 3.0/8856=1 HB3 PRO 100 - H GLU 94 lone 5 96 - 5 - 2.3/10173=1, 1.8/10175=1 HG3 PRO 100 - H GLU 94 lone 4 94 - 4 - 2.3/10175=1 HG2 PRO 100 - H GLU 94 lone 4 94 - 4 - 2.3/10175=1 HB2 GLN 27 - H GLU 94 lone 4 100 - 4 - HB3 GLN 27 - H GLU 94 lone 4 100 - 4 - HB3 GLU 101 - H GLU 94 lone 4 71 - 5 - HB3 GLN 89 - H GLU 94 lone 3 84 - 4 - HB3 LEU 70 - H GLU 94 lone 2 75 - 3 - HB2 LYS 31 - H GLU 94 lone 2 100 - 2 - HB3 GLU 63 - H GLU 94 lone 2 63 - 3 - HB VAL 6 - H GLU 94 lone 1 97 - 1 - Peak 7182 from nnoeabs.peaks (2.15, 7.65, 119.59 ppm; 2.92 A): 4 out of 10 assignments used, quality = 0.94: * HB3 GLU 94 + H GLU 94 OK 71 100 - 71 - 3.9=43, 1.8/7181=9...(14) HG2 GLU 94 + H GLU 94 OK 61 100 - 61 - 4.9=21, 2610/3.0=15...(13) HB3 GLU 54 + H GLU 94 OK 31 100 - 31 - 1632=5, 3.0/1646=5...(12) HG12 ILE 90 + H GLU 94 OK 27 96 - 28 - 2.1/10108=7, 1632=4...(9) HG3 GLU 63 - H GLU 94 lone 3 90 - 3 - HG2 GLU 63 - H GLU 94 lone 3 88 - 3 - HG2 GLU 110 - H GLU 94 lone 2 96 - 2 - HG3 GLN 27 - H GLU 94 lone 1 70 - 2 - HB2 PRO 35 - H GLU 94 lone 1 71 - 1 - HB VAL 102 - H GLU 94 lone 0 59 - 1 - Peak 7183 from nnoeabs.peaks (2.15, 7.65, 119.59 ppm; 2.92 A): 4 out of 9 assignments used, quality = 0.94: HB3 GLU 94 + H GLU 94 OK 71 100 - 71 - 3.9=43, 1.8/7181=9...(14) * HG2 GLU 94 + H GLU 94 OK 61 100 - 61 - 4.9=21, 2610/3.0=15...(13) HB3 GLU 54 + H GLU 94 OK 31 100 - 32 - 1632=5, 3.0/1646=5...(12) HG12 ILE 90 + H GLU 94 OK 27 99 - 28 - 2.1/10108=7, 1632=4...(9) HG3 GLU 63 - H GLU 94 lone 3 84 - 3 - HG2 GLU 63 - H GLU 94 lone 2 82 - 3 - HG2 GLU 110 - H GLU 94 lone 2 93 - 2 - HG3 GLN 27 - H GLU 94 lone 1 61 - 2 - HB2 PRO 35 - H GLU 94 lone 1 63 - 1 - Peak 7184 from nnoeabs.peaks (2.25, 7.65, 119.59 ppm; 3.36 A): 6 out of 14 assignments used, quality = 0.92: * HG3 GLU 94 + H GLU 94 OK 73 100 - 73 - 4.9=32, 1.8/2609=16...(11) HG3 GLU 54 + H GLU 94 OK 42 99 - 43 - 1646=9, 1.8/1639=5...(15) HG2 GLN 96 + H GLU 94 OK 22 98 - 22 - 4.8/7186=6, 10093/3.6=5...(7) HB2 GLU 75 + H GLU 94 OK 14 95 - 15 - 4.0/7185=3, 4.6/7186=2...(5) HB3 GLU 75 + H GLU 94 OK 14 94 - 15 - 4.0/7185=3, 4.6/7186=2...(5) HB3 GLN 72 + H GLU 94 OK 14 85 - 16 - 2593/3.0=3, 1.8/7181=2...(8) HB3 GLN 49 - H GLU 94 lone 7 100 - 7 - 3.0/1447=2 HB2 GLN 19 - H GLU 94 lone 7 99 - 6 - 3.0/8856=1 HG2 GLN 89 - H GLU 94 lone 7 100 - 6 - HB2 GLN 86 - H GLU 94 lone 6 98 - 6 - 4.0/7185=1 HG3 GLN 89 - H GLU 94 lone 6 95 - 6 - HG2 GLU 101 - H GLU 94 lone 5 79 - 7 - HG3 GLU 101 - H GLU 94 lone 5 77 - 6 - HG2 GLN 86 - H GLU 94 lone 4 73 - 5 - Peak 7185 from nnoeabs.peaks (7.54, 7.65, 119.59 ppm; 3.32 A): 3 out of 8 assignments used, quality = 0.74: * H ALA 95 + H GLU 94 OK 61 100 - 61 - 4.6=37, 2.9/10109=9...(9) H LEU 83 + H GLU 94 OK 19 98 - 19 - 10560=2, 2594/3.0=2...(8) H GLU 75 + H GLU 94 OK 19 100 - 19 - 2594/3.0=2, 10560=2...(8) H GLN 86 - H GLU 94 lone 7 88 - 8 - 10097/3.6=1, 2594/3.0=1 H GLN 49 - H GLU 94 lone 6 71 - 8 - 3.0/1447=2, 2594/3.0=1 HD21 ASN 78 - H GLU 94 lone 3 82 - 4 - HD22 ASN 87 - H GLU 94 lone 3 98 - 3 - HZ2 TRP 42 - H GLU 94 lone 2 81 - 2 - Peak 7186 from nnoeabs.peaks (7.97, 7.65, 119.59 ppm; 4.77 A): 3 out of 5 assignments used, quality = 0.79: * H GLN 96 + H GLU 94 OK 70 100 - 70 - 7198/4.6=20, 7200/3.6=19...(10) H VAL 76 + H GLU 94 OK 22 84 - 26 - 10099/3.6=6, 4.6/7185=5...(7) HD22 ASN 85 + H GLU 94 OK 10 100 - 10 - 10099/3.6=2, 7198/4.6=2...(4) HD22 ASN 68 - H GLU 94 lone 7 85 - 9 - 2581/3.6=2, 10099/3.6=1, ~9777=1 H GLY 32 - H GLU 94 lone 6 70 - 8 - 2581/3.6=1 Peak 7187 from nnoeabs.peaks (7.54, 7.54, 124.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 7190 from nnoeabs.peaks (7.65, 7.54, 124.41 ppm; 3.46 A): 4 out of 9 assignments used, quality = 0.80: * H GLU 94 + H ALA 95 OK 66 100 - 66 - 4.6=42, 10109/2.9=10...(9) H GLU 54 + H ALA 95 OK 20 99 - 20 - 2588/3.6=4, 6686/4.2=3...(7) H LYS 84 + H ALA 95 OK 16 98 - 16 - 2588/3.6=2, 3.6/10525=2...(9) HE22 GLN 96 + H ALA 95 OK 11 100 - 11 - 6.5/7198=5, 2588/3.6=2 H VAL 69 - H ALA 95 poor 8 63 - 12 - 3.0/7191=3, 6930/3.6=2...(5) HE3 TRP 16 - H ALA 95 poor 8 70 - 11 - ~10934=4, 10129/2.9=4 HE21 GLN 19 - H ALA 95 lone 3 96 - 3 - HD21 ASN 20 - H ALA 95 lone 2 98 - 2 - HD21 ASN 108 - H ALA 95 lone 2 100 - 1 - Peak 7191 from nnoeabs.peaks (3.87, 7.54, 124.41 ppm; 4.88 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 94 + H ALA 95 OK 100 100 - 100 - 3.6=100 HA VAL 69 - H ALA 95 OK 32 99 - 32 - 7180/4.6=5, 2173/4.2=4...(12) HA GLN 81 - H ALA 95 OK 17 98 - 17 - 3.0/10618=4, 3.6/10361=4...(6) HB2 SER 107 - H ALA 95 lone 4 95 - 4 - HD3 PRO 43 - H ALA 95 lone 4 98 - 4 - HB3 SER 107 - H ALA 95 lone 4 85 - 4 - HA ILE 61 - H ALA 95 lone 4 85 - 4 - HA3 GLY 32 - H ALA 95 lone 3 59 - 5 - 3.0/7198=1 HB3 SER 4 - H ALA 95 lone 3 99 - 2 - Peak 7192 from nnoeabs.peaks (1.98, 7.54, 124.41 ppm; 4.39 A): 3 out of 18 assignments used, quality = 1.00: * HB2 GLU 94 + H ALA 95 OK 100 100 - 100 - 4.2=100 HB ILE 90 + H ALA 95 OK 53 100 - 53 - 3.2/11184=11, ~8522=8...(13) HG13 ILE 90 + H ALA 95 OK 51 84 - 61 - 2.1/11184=13, ~8522=11...(13) HB2 GLU 54 - H ALA 95 OK 26 88 - 30 - 1.8/7194=5, 4.0/7190=5...(11) HB VAL 69 - H ALA 95 OK 21 99 - 21 - 3.0/7191=5, 2177/3.6=4...(7) HB2 GLN 72 - H ALA 95 OK 16 98 - 16 - 3.0/2280=4, 2590/3.6=3...(5) HB3 GLN 27 - H ALA 95 lone 4 100 - 4 - HB2 GLN 27 - H ALA 95 lone 4 100 - 4 - HB3 GLN 19 - H ALA 95 lone 4 100 - 4 - HB3 PRO 100 - H ALA 95 lone 4 96 - 4 - HB3 LEU 70 - H ALA 95 lone 4 75 - 5 - ~9826=1 HB3 GLU 101 - H ALA 95 lone 3 71 - 4 - HB2 LYS 31 - H ALA 95 lone 3 100 - 3 - HB3 GLN 89 - H ALA 95 lone 2 84 - 3 - HG3 PRO 100 - H ALA 95 lone 2 94 - 2 - HG2 PRO 100 - H ALA 95 lone 2 94 - 2 - HB3 GLU 63 - H ALA 95 lone 2 63 - 3 - HB VAL 6 - H ALA 95 lone 2 97 - 2 - Peak 7193 from nnoeabs.peaks (2.15, 7.54, 124.41 ppm; 4.04 A): 3 out of 10 assignments used, quality = 0.99: * HB3 GLU 94 + H ALA 95 OK 94 100 - 94 - 4.2=88, 3.9/7185=15...(9) HG2 GLU 94 + H ALA 95 OK 62 100 - 62 - 2610/3.6=23, 2615=18...(10) HG12 ILE 90 + H ALA 95 OK 56 96 - 58 - 2.1/11184=11, ~8522=9...(13) HB3 GLU 54 - H ALA 95 OK 29 100 - 29 - 2592/3.6=5, 7183/4.6=4...(11) HG3 GLU 63 - H ALA 95 lone 2 90 - 3 - HG2 GLU 63 - H ALA 95 lone 2 88 - 3 - HG2 GLU 110 - H ALA 95 lone 2 96 - 2 - HG3 GLN 27 - H ALA 95 lone 2 70 - 2 - HB2 PRO 35 - H ALA 95 lone 1 71 - 2 - HB VAL 102 - H ALA 95 lone 1 59 - 1 - Peak 7194 from nnoeabs.peaks (2.15, 7.54, 124.41 ppm; 4.04 A): 3 out of 9 assignments used, quality = 0.99: HB3 GLU 94 + H ALA 95 OK 94 100 - 94 - 4.2=88, 3.9/7185=15...(9) * HG2 GLU 94 + H ALA 95 OK 62 100 - 62 - 2610/3.6=23, 2615=18...(10) HG12 ILE 90 + H ALA 95 OK 57 99 - 58 - 2.1/11184=11, ~8522=9...(13) HB3 GLU 54 - H ALA 95 OK 29 100 - 29 - 2592/3.6=5, 7183/4.6=4...(11) HG3 GLU 63 - H ALA 95 lone 2 84 - 3 - HG2 GLU 63 - H ALA 95 lone 2 82 - 2 - HG2 GLU 110 - H ALA 95 lone 2 93 - 2 - HG3 GLN 27 - H ALA 95 lone 1 61 - 2 - HB2 PRO 35 - H ALA 95 lone 1 63 - 1 - Peak 7196 from nnoeabs.peaks (3.47, 7.54, 124.41 ppm; 3.91 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 95 + H ALA 95 OK 100 100 - 100 - 2.9=100 HA LEU 51 - H ALA 95 OK 23 100 - 23 - 2628/2.9=4, ~10133=3...(12) HA GLN 49 - H ALA 95 OK 16 93 - 17 - 2628/2.9=2, 1449/4.2=2...(6) HB3 TRP 80 - H ALA 95 OK 16 100 - 16 - 3.0/10980=5, 2628/2.9=3...(5) HA ARG 66 - H ALA 95 OK 10 95 - 11 - 7204/4.6=2, 2628/2.9=2, ~2044=1 HB2 SER 38 - H ALA 95 lone 4 97 - 4 - Peak 7197 from nnoeabs.peaks (-0.02, 7.54, 124.41 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 95 + H ALA 95 OK 100 100 - 100 - 2.9=100 HB VAL 21 - H ALA 95 OK 42 100 - 42 - 2625/2.9=9, 2.1/10121=7...(11) Peak 7198 from nnoeabs.peaks (7.97, 7.54, 124.41 ppm; 3.86 A): 2 out of 5 assignments used, quality = 0.78: * H GLN 96 + H ALA 95 OK 74 100 - 74 - 4.6=58, 7205/2.9=27...(4) H VAL 76 + H ALA 95 OK 17 84 - 21 - 7072=4, 7186/4.6=3...(9) HD22 ASN 85 - H ALA 95 lone 8 100 - 8 - 2630/2.9=2, 7186/4.6=1 HD22 ASN 68 - H ALA 95 lone 3 85 - 4 - 2626/2.9=1 H GLY 32 - H ALA 95 lone 3 70 - 4 - Peak 7199 from nnoeabs.peaks (7.97, 7.97, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 96 + H GLN 96 OK 100 100 - 100 Peak 7200 from nnoeabs.peaks (4.01, 7.97, 115.44 ppm; 4.25 A): 3 out of 4 assignments used, quality = 0.72: * HA ALA 93 + H GLN 96 OK 58 100 - 58 - 2581=18, 2.1/10099=17...(7) HA GLU 54 + H GLN 96 OK 21 81 - 26 - 2640/4.0=5, 2650/4.0=5...(11) HA ALA 64 + H GLN 96 OK 17 92 - 19 - 2650/4.0=4, 2640/4.0=4...(5) HA2 GLY 106 - H GLN 96 lone 3 100 - 3 - Peak 7201 from nnoeabs.peaks (7.65, 7.97, 115.44 ppm; 4.11 A): 4 out of 9 assignments used, quality = 0.91: * H GLU 94 + H GLN 96 OK 62 100 - 62 - 7186=19, 4.6/7198=15...(9) HE22 GLN 96 + H GLN 96 OK 60 100 - 60 - 6.5=26, 3.5/2669=13...(9) H GLU 54 + H GLN 96 OK 26 99 - 27 - 3.0/7200=6, 7190/4.6=3...(8) H LYS 84 + H GLN 96 OK 17 98 - 17 - 4.5/7203=3, 7190/4.6=3...(7) HD21 ASN 20 - H GLN 96 lone 9 98 - 9 - 2676/4.8=2, 3.5/7210=1...(5) HE3 TRP 16 - H GLN 96 poor 8 70 - 12 - 10129/3.7=4, 2.5/7213=2...(4) H VAL 69 - H GLN 96 lone 5 63 - 9 - 6921/3.6=2, 10129/3.7=2 HE21 GLN 19 - H GLN 96 lone 4 96 - 4 - HD21 ASN 108 - H GLN 96 lone 2 100 - 2 - Peak 7203 from nnoeabs.peaks (7.54, 7.97, 115.44 ppm; 3.75 A): 4 out of 8 assignments used, quality = 0.83: * H ALA 95 + H GLN 96 OK 70 100 - 70 - 4.6=54, 2.9/7205=26...(4) H GLU 75 + H GLN 96 OK 20 100 - 20 - 7065=3, 3.0/2356=2...(9) H LEU 83 + H GLN 96 OK 17 98 - 17 - 3.6/10389=2, 7065=2...(7) H GLN 86 + H GLN 96 OK 14 88 - 16 - 10021/3.0=3, 3.6/3309=2...(7) H GLN 49 - H GLN 96 lone 5 71 - 7 - 2623/3.6=2, 3.0/7204=2 HZ2 TRP 42 - H GLN 96 lone 3 81 - 4 - 2627/3.7=1, 2623/3.6=1 HD21 ASN 78 - H GLN 96 lone 3 82 - 4 - HD22 ASN 87 - H GLN 96 lone 3 98 - 3 - Peak 7204 from nnoeabs.peaks (3.47, 7.97, 115.44 ppm; 4.30 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 95 + H GLN 96 OK 100 100 - 100 - 3.6=100 HA ARG 66 - H GLN 96 OK 20 95 - 21 - 3.0/7207=4, 3.8/10135=4...(9) HA LEU 51 - H GLN 96 OK 11 100 - 11 - 2628/3.7=4, 7196/4.6=3 HA GLN 49 - H GLN 96 OK 10 93 - 11 - 7196/4.6=2, 2628/3.7=2...(4) HB3 TRP 80 - H GLN 96 lone 7 100 - 7 - 2628/3.7=3, 7196/4.6=2 HB2 SER 38 - H GLN 96 lone 4 97 - 4 - Peak 7205 from nnoeabs.peaks (-0.02, 7.97, 115.44 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.97: * QB ALA 95 + H GLN 96 OK 97 100 - 97 - 3.7=96, 2.9/7198=19 HB VAL 21 - H GLN 96 OK 15 100 - 15 - 2625/3.6=8, 7197/4.6=5 Peak 7206 from nnoeabs.peaks (3.70, 7.97, 115.44 ppm; 3.82 A): 1 out of 9 assignments used, quality = 1.00: * HA GLN 96 + H GLN 96 OK 100 100 - 100 - 3.0=100 HD2 PRO 35 - H GLN 96 OK 42 100 - 42 - 3.0/7210=6, 2.3/7208=6...(17) HA2 GLY 97 - H GLN 96 OK 25 77 - 32 - 3.0/7231=20, ~7232=5...(7) HA LEU 55 - H GLN 96 OK 21 98 - 21 - 2631=3, 4.3/7207=2...(9) HA LEU 83 - H GLN 96 OK 18 99 - 18 - 3.0/7203=4, 3.6/7201=2...(8) HA GLU 63 - H GLN 96 OK 11 90 - 12 - 1964/4.0=2 HA GLN 50 - H GLN 96 lone 6 100 - 6 - HB3 SER 38 - H GLN 96 lone 4 100 - 4 - HB3 PHE 79 - H GLN 96 lone 4 79 - 6 - Peak 7207 from nnoeabs.peaks (1.72, 7.97, 115.44 ppm; 3.73 A): 2 out of 8 assignments used, quality = 0.92: * HB2 GLN 96 + H GLN 96 OK 89 100 - 89 - 4.0=78, 1.8/7208=18...(8) HB3 PRO 35 + H GLN 96 OK 27 71 - 39 - 1.8/7210=7, 2.3/7208=6...(14) HB3 ARG 66 - H GLN 96 OK 22 99 - 22 - 2042/3.0=4, 2.9/10135=3...(10) HG LEU 55 - H GLN 96 OK 20 92 - 21 - ~1696=2, 1680/3.0=2...(10) HB3 LYS 88 - H GLN 96 OK 10 70 - 15 - 3.0/10135=4, ~10061=2...(6) HB3 LEU 36 - H GLN 96 lone 7 88 - 8 - HG12 ILE 23 - H GLN 96 lone 5 100 - 5 - HB VAL 25 - H GLN 96 lone 5 96 - 5 - Peak 7208 from nnoeabs.peaks (1.87, 7.97, 115.44 ppm; 3.59 A): 4 out of 11 assignments used, quality = 0.93: * HB3 GLN 96 + H GLN 96 OK 84 100 - 84 - 4.0=70, 1.8/7207=17...(8) HG3 PRO 35 + H GLN 96 OK 30 81 - 38 - 2.3/7210=6, 2.3/7206=5...(14) HB2 GLN 89 + H GLN 96 OK 21 97 - 21 - 4.5/7213=4, 2644/4.0=3...(8) HB VAL 76 + H GLN 96 OK 20 82 - 24 - 2400=5, 2.1/2406=3...(9) HB3 LEU 12 - H GLN 96 lone 8 99 - 8 - 3.1/8786=2, 2644/4.0=1 HB2 GLU 110 - H GLN 96 lone 5 94 - 5 - HB VAL 103 - H GLN 96 lone 5 100 - 5 - 10956/6.5=1 HB3 ARG 44 - H GLN 96 lone 4 98 - 4 - HG3 GLU 56 - H GLN 96 lone 3 88 - 3 - HB2 LEU 17 - H GLN 96 lone 3 97 - 3 - HB2 GLU 56 - H GLN 96 lone 3 61 - 4 - ~9527=1 Peak 7209 from nnoeabs.peaks (2.27, 7.97, 115.44 ppm; 4.05 A): 4 out of 16 assignments used, quality = 0.94: * HG2 GLN 96 + H GLN 96 OK 83 100 - 83 - 4.8=59, 1.8/2669=17...(9) HG2 GLN 89 + H GLN 96 OK 34 93 - 37 - 3.5/7213=7, 1.8/7210=4...(17) HG3 GLN 89 + H GLN 96 OK 25 79 - 32 - 3.5/7213=7, 3.0/7208=4...(15) HB2 GLU 75 + H GLN 96 OK 25 100 - 25 - 4.0/7203=4, 3.0/2356=3...(9) HB3 GLU 75 - H GLN 96 OK 25 100 - 25 - 4.0/7203=4, 3.0/2356=3...(9) HG3 GLU 94 - H GLN 96 OK 23 98 - 23 - 4.9/7186=10, 2622/4.6=5...(4) HB2 GLN 86 - H GLN 96 OK 22 100 - 22 - 3.0/10644=3, 4.0/7203=3...(10) HG3 GLU 54 - H GLN 96 OK 21 100 - 21 - 3.9/7200=5, 9461/3.6=3...(8) HG2 GLN 86 - H GLN 96 OK 19 92 - 21 - 1.8/10644=3, 2660=2...(8) HB3 GLN 49 - H GLN 96 OK 11 96 - 11 - 1365/3.6=2, 3.0/7204=2 HB3 GLN 72 - H GLN 96 lone 9 98 - 9 - 4.5/11263=1 HB2 GLN 19 - H GLN 96 lone 6 100 - 6 - HG2 GLN 72 - H GLN 96 lone 5 79 - 7 - 3.5/11263=1 HG2 GLN 49 - H GLN 96 lone 5 71 - 7 - 4.0/7204=2, 1373/3.6=1 HG2 GLU 101 - H GLN 96 lone 4 95 - 4 - HG3 GLU 101 - H GLN 96 lone 4 94 - 4 - Peak 7210 from nnoeabs.peaks (2.20, 7.97, 115.44 ppm; 4.16 A): 4 out of 9 assignments used, quality = 0.95: * HG3 GLN 96 + H GLN 96 OK 84 100 - 84 - 4.8=63, 3.0/7207=16...(9) HB2 PRO 35 + H GLN 96 OK 49 95 - 52 - 2.3/7208=7, 1.8/7207=6...(18) HG3 GLN 89 + H GLN 96 OK 24 65 - 37 - 3.5/7213=7, 2669=5...(16) HB2 ASN 20 + H GLN 96 OK 11 99 - 11 - 561/6.5=2, 2656/4.0=2...(5) HG2 GLU 63 - H GLN 96 poor 9 82 - 11 - 8396/4.0=2, 4.1/7206=1 HG3 GLU 63 - H GLN 96 poor 9 81 - 11 - 8396/4.0=2, 4.1/7206=1 HB VAL 102 - H GLN 96 lone 6 99 - 6 - 2656/4.0=1, 2646/4.0=1 HG3 GLN 27 - H GLN 96 lone 5 96 - 5 - HG2 GLU 110 - H GLN 96 lone 4 68 - 6 - Peak 7213 from nnoeabs.peaks (7.43, 7.97, 115.44 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.81: * H GLY 97 + H GLN 96 OK 75 100 - 75 - 4.6=56, 7232/3.0=12...(9) HE22 GLN 89 + H GLN 96 OK 27 100 - 27 - 2639/3.0=4, 11185/4.0=4...(9) HZ3 TRP 16 - H GLN 96 lone 8 96 - 8 - 10934/3.7=3, 2.5/7201=1 H VAL 25 - H GLN 96 lone 3 88 - 4 - HZ2 TRP 60 - H GLN 96 lone 2 65 - 3 - Peak 7214 from nnoeabs.peaks (7.92, 7.92, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 96 + HE21 GLN 96 OK 100 100 - 100 Peak 7219 from nnoeabs.peaks (2.27, 7.92, 117.56 ppm; 6.00 A): 5 out of 16 assignments used, quality = 1.00: * HG2 GLN 96 + HE21 GLN 96 OK 100 100 - 100 - 3.5=100 HG2 GLN 89 + HE21 GLN 96 OK 70 93 - 75 - 1.8/2675=10, 2666=9...(39) HG3 GLN 89 + HE21 GLN 96 OK 55 79 - 71 - 1.8/2666=8, 2666=6...(37) HB2 GLU 75 + HE21 GLN 96 OK 45 100 - 45 - 3.0/10498=9, 3.0/2389=5...(16) HB3 GLU 75 + HE21 GLN 96 OK 45 100 - 45 - 3.0/10498=9, 3.0/2389=5...(16) HB2 GLN 86 - HE21 GLN 96 OK 40 100 - 40 - 4.6/11260=6, 3.0/2666=4...(18) HG2 GLN 86 - HE21 GLN 96 OK 33 92 - 37 - 3.5/11260=7, 2666=4...(18) HG3 GLU 54 - HE21 GLN 96 OK 32 100 - 32 - 1646/1.7=5, ~1639=3...(13) HB2 GLN 19 - HE21 GLN 96 OK 27 100 - 27 - 4.6/11260=4, ~8856=3...(10) HG3 GLU 94 - HE21 GLN 96 OK 23 98 - 24 - 2616/1.7=3, 4.9/7221=3...(9) HB3 GLN 72 - HE21 GLN 96 OK 19 98 - 19 - 7227/1.7=1, 2645/4.6=1...(4) HB3 GLN 49 - HE21 GLN 96 OK 15 96 - 16 - ~1447=1, 7227/1.7=1 HG2 GLN 72 - HE21 GLN 96 OK 11 79 - 13 - 2666=1 HG2 GLU 101 - HE21 GLN 96 lone 9 95 - 10 - HG2 GLN 49 - HE21 GLN 96 poor 9 71 - 13 - HG3 GLU 101 - HE21 GLN 96 lone 9 94 - 10 - Peak 7220 from nnoeabs.peaks (2.20, 7.92, 117.56 ppm; 4.82 A): 2 out of 9 assignments used, quality = 1.00: * HG3 GLN 96 + HE21 GLN 96 OK 100 100 - 100 - 3.5=100 HB2 PRO 35 + HE21 GLN 96 OK 51 95 - 54 - 7228/1.7=7, 2656/4.6=7...(20) HB2 ASN 20 - HE21 GLN 96 OK 40 99 - 40 - 561/1.7=8, ~568=5...(15) HG3 GLN 89 - HE21 GLN 96 OK 38 65 - 59 - 2675=10, 1.8/2666=6...(33) HB VAL 102 - HE21 GLN 96 OK 14 99 - 14 - 7228/1.7=2, ~2885=2...(7) HG2 GLU 63 - HE21 GLN 96 poor 9 82 - 11 - 8396/4.6=2, 7228/1.7=1...(4) HG3 GLU 63 - HE21 GLN 96 poor 9 81 - 11 - 8396/4.6=2, 7228/1.7=1...(4) HG3 GLN 27 - HE21 GLN 96 lone 8 96 - 8 - 7228/1.7=2 HG2 GLU 110 - HE21 GLN 96 lone 5 68 - 7 - Peak 7221 from nnoeabs.peaks (7.64, 7.92, 117.56 ppm; 3.02 A): 1 out of 7 assignments used, quality = 1.00: * HE22 GLN 96 + HE21 GLN 96 OK 100 100 - 100 - 1.7=100 HD21 ASN 20 - HE21 GLN 96 OK 14 100 - 14 - 2676/3.5=2, ~6257=2...(8) H GLU 94 - HE21 GLN 96 lone 10 100 - 10 - 7186/6.5=3, 7184/3.5=2 H GLU 54 - HE21 GLN 96 lone 10 100 - 10 - 2676/3.5=1, 9469/4.6=1, ~1614=1 HE21 GLN 19 - HE21 GLN 96 lone 4 99 - 4 - 10173/10171=2 H LYS 84 - HE21 GLN 96 lone 4 94 - 4 - HD21 ASN 108 - HE21 GLN 96 lone 1 100 - 1 - Peak 7222 from nnoeabs.peaks (7.64, 7.64, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 96 + HE22 GLN 96 OK 100 100 - 100 Peak 7227 from nnoeabs.peaks (2.27, 7.64, 117.56 ppm; 4.10 A): 2 out of 16 assignments used, quality = 1.00: * HG2 GLN 96 + HE22 GLN 96 OK 100 100 - 100 - 3.5=100 HG2 GLN 89 + HE22 GLN 96 OK 46 93 - 50 - 1.8/7228=5, ~2675=5...(25) HG3 GLN 89 - HE22 GLN 96 OK 34 79 - 43 - 1.8/2667=4, ~2666=3...(22) HB2 GLU 75 - HE22 GLN 96 OK 30 100 - 30 - ~10498=4, 520=3, ~2356=2...(16) HB3 GLU 75 - HE22 GLN 96 OK 30 100 - 30 - ~10498=4, 520=2, ~2356=2...(16) HB2 GLN 86 - HE22 GLN 96 OK 23 100 - 23 - 4.6/10958=3, 520=2...(10) HG3 GLU 54 - HE22 GLN 96 OK 23 100 - 23 - 1646=5, 3.9/1614=3...(7) HG2 GLN 86 - HE22 GLN 96 OK 20 92 - 22 - 3.5/10958=4, 2667=2...(8) HB2 GLN 19 - HE22 GLN 96 OK 18 100 - 18 - 4.6/10958=3, 3.0/8856=3...(4) HG3 GLU 94 - HE22 GLN 96 OK 17 98 - 18 - 2616=3, 1.8/2609=3...(5) HB3 GLN 72 - HE22 GLN 96 lone 9 98 - 9 - HB3 GLN 49 - HE22 GLN 96 lone 8 96 - 8 - HG2 GLU 101 - HE22 GLN 96 lone 7 95 - 7 - 4.0/11264=2 HG3 GLU 101 - HE22 GLN 96 lone 7 94 - 7 - 4.0/11264=2 HG2 GLN 72 - HE22 GLN 96 lone 6 79 - 7 - HG2 GLN 49 - HE22 GLN 96 lone 5 71 - 7 - Peak 7228 from nnoeabs.peaks (2.20, 7.64, 117.56 ppm; 3.63 A): 1 out of 9 assignments used, quality = 1.00: * HG3 GLN 96 + HE22 GLN 96 OK 100 100 - 100 - 3.5=100 HB2 PRO 35 - HE22 GLN 96 OK 33 95 - 35 - 7220/1.7=4, 2656/4.6=4...(18) HB2 ASN 20 - HE22 GLN 96 OK 29 99 - 29 - 561=5, 1.8/568=4...(13) HG3 GLN 89 - HE22 GLN 96 OK 24 65 - 38 - 2675/1.7=5, 2676=5...(14) HB VAL 102 - HE22 GLN 96 lone 9 99 - 9 - 7220/1.7=1 HG3 GLN 27 - HE22 GLN 96 lone 7 96 - 8 - 3.5/10959=2 HG2 GLU 63 - HE22 GLN 96 lone 6 82 - 8 - 8396/4.6=1 HG3 GLU 63 - HE22 GLN 96 lone 6 81 - 8 - 8396/4.6=1 HG2 GLU 110 - HE22 GLN 96 lone 3 68 - 5 - Peak 7229 from nnoeabs.peaks (7.92, 7.64, 117.56 ppm; 2.83 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 96 + HE22 GLN 96 OK 100 100 - 100 - 1.7=100 H VAL 76 - HE22 GLN 96 lone 7 85 - 9 - ~2390=1, 2675/3.5=1 Peak 7230 from nnoeabs.peaks (7.43, 7.43, 103.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 97 + H GLY 97 OK 100 100 - 100 Peak 7231 from nnoeabs.peaks (7.97, 7.43, 103.99 ppm; 3.93 A): 3 out of 5 assignments used, quality = 0.84: * H GLN 96 + H GLY 97 OK 79 100 - 79 - 4.6=62, 3.0/7232=12...(9) H VAL 76 + H GLY 97 OK 14 84 - 17 - 2651/4.1=3, 2641/4.1=3...(7) HD22 ASN 85 + H GLY 97 OK 13 100 - 13 - 2641/4.1=3, 2651/4.1=3...(5) HD22 ASN 68 - H GLY 97 lone 3 85 - 4 - H GLY 32 - H GLY 97 lone 3 70 - 4 - Peak 7232 from nnoeabs.peaks (3.70, 7.43, 103.99 ppm; 3.49 A): 2 out of 9 assignments used, quality = 0.99: * HA GLN 96 + H GLY 97 OK 96 100 - 96 - 3.6=94, 3.0/7231=16...(6) HA2 GLY 97 + H GLY 97 OK 77 77 - 100 - 3.0=100 HD2 PRO 35 - H GLY 97 OK 42 100 - 42 - 1.8/7240=8, 2.3/7234=5...(18) HA LEU 83 - H GLY 97 OK 12 99 - 12 - 7206/4.6=1, 3.7/10139=1 HB3 PHE 79 - H GLY 97 OK 10 79 - 13 - 1.8/7240=2, 2683/3.0=2...(4) HA LEU 55 - H GLY 97 lone 9 98 - 9 - 2631/4.6=2, 2642/4.1=1 HA GLU 63 - H GLY 97 lone 8 90 - 8 - 1964/4.1=2 HA GLN 50 - H GLY 97 lone 5 100 - 5 - HB3 SER 38 - H GLY 97 lone 3 100 - 3 - Peak 7233 from nnoeabs.peaks (1.72, 7.43, 103.99 ppm; 4.85 A): 2 out of 8 assignments used, quality = 1.00: * HB2 GLN 96 + H GLY 97 OK 100 100 - 100 - 4.1=100 HB3 PRO 35 + H GLY 97 OK 46 71 - 65 - 1.8/7236=10, 3.0/7240=10...(22) HB3 ARG 66 - H GLY 97 OK 23 99 - 23 - 2042/3.6=5, 7207/4.6=4...(7) HG LEU 55 - H GLY 97 OK 15 92 - 17 - 7207/4.6=3, 1680/3.6=3...(5) HB3 LYS 88 - H GLY 97 OK 14 70 - 20 - 3.0/10139=5, 10063/3.6=3...(8) HB3 LEU 36 - H GLY 97 OK 14 88 - 15 - 3.1/9146=3, 3.1/8239=2...(6) HB VAL 25 - H GLY 97 OK 12 96 - 13 - 3.0/659=2, 665=2...(4) HG12 ILE 23 - H GLY 97 OK 11 100 - 11 - 8902/4.5=3, 2653/4.1=1 Peak 7234 from nnoeabs.peaks (1.87, 7.43, 103.99 ppm; 4.39 A): 2 out of 11 assignments used, quality = 1.00: * HB3 GLN 96 + H GLY 97 OK 100 100 - 100 - 4.1=100 HG3 PRO 35 + H GLY 97 OK 47 81 - 59 - 2.3/7240=10, 2.3/7236=7...(21) HB2 GLN 89 - H GLY 97 OK 21 97 - 22 - 2644/4.1=4, 2672/4.9=3...(9) HB VAL 76 - H GLY 97 OK 15 82 - 18 - 4.0/7231=4, 2400/4.6=3...(7) HB3 ARG 44 - H GLY 97 lone 8 98 - 8 - 1270/3.0=1 HB3 LEU 12 - H GLY 97 lone 8 99 - 8 - 2644/4.1=2, 7208/4.6=1 HB2 GLU 110 - H GLY 97 lone 6 94 - 7 - 2644/4.1=1 HB VAL 103 - H GLY 97 lone 5 100 - 5 - 2672/4.9=1, 2644/4.1=1 HB2 LEU 17 - H GLY 97 lone 3 97 - 3 - HG3 GLU 56 - H GLY 97 lone 3 88 - 3 - HB2 GLU 56 - H GLY 97 lone 2 61 - 4 - Peak 7235 from nnoeabs.peaks (2.27, 7.43, 103.99 ppm; 5.37 A): 1 out of 16 assignments used, quality = 1.00: * HG2 GLN 96 + H GLY 97 OK 100 100 - 100 - 4.9=100 HG3 GLU 94 - H GLY 97 OK 41 98 - 42 - 3.7/8520=33, 7209/4.6=2...(6) HG2 GLN 89 - H GLY 97 OK 33 93 - 35 - 2655/4.1=6, 2645/4.1=5...(11) HB2 GLN 86 - H GLY 97 OK 24 100 - 24 - 4.6/10141=6, 10023/3.6=3...(9) HG3 GLN 89 - H GLY 97 OK 24 79 - 30 - 2655/4.1=4, 2645/4.1=4...(11) HG2 GLN 86 - H GLY 97 OK 22 92 - 24 - 3.5/10141=8, 2635/3.6=2...(7) HB2 GLU 75 - H GLY 97 OK 17 100 - 17 - 4.6/7231=4, 7209/4.6=3...(6) HB3 GLU 75 - H GLY 97 OK 17 100 - 17 - 4.6/7231=4, 7209/4.6=3...(6) HG3 GLU 54 - H GLY 97 OK 16 100 - 16 - 2593/8520=3, 7209/4.6=2...(6) HB3 GLN 49 - H GLY 97 lone 9 96 - 9 - 7209/4.6=1 HB3 GLN 72 - H GLY 97 lone 9 98 - 9 - 2293/8520=2 HB2 GLN 19 - H GLY 97 lone 7 100 - 7 - 2655/4.1=1 HG2 GLN 72 - H GLY 97 lone 5 79 - 7 - 9872/10140=2 HG2 GLU 101 - H GLY 97 lone 5 95 - 5 - HG3 GLU 101 - H GLY 97 lone 5 94 - 5 - HG2 GLN 49 - H GLY 97 lone 4 71 - 5 - Peak 7236 from nnoeabs.peaks (2.20, 7.43, 103.99 ppm; 5.21 A): 2 out of 9 assignments used, quality = 1.00: * HG3 GLN 96 + H GLY 97 OK 100 100 - 100 - 4.9=100 HB2 PRO 35 + H GLY 97 OK 67 95 - 71 - 3.0/7240=10, 2.3/7234=10...(22) HG3 GLN 89 - H GLY 97 OK 21 65 - 32 - 2656/4.1=5, 2646/4.1=4...(11) HG2 GLU 63 - H GLY 97 OK 11 82 - 13 - 8396/4.1=2, 2656/4.1=2...(4) HG3 GLU 63 - H GLY 97 OK 11 81 - 13 - 8396/4.1=2, 2656/4.1=2...(4) HB2 ASN 20 - H GLY 97 lone 10 99 - 10 - 2656/4.1=3, 2646/4.1=3...(4) HG3 GLN 27 - H GLY 97 lone 8 96 - 9 - 2646/4.1=1 HB VAL 102 - H GLY 97 lone 8 99 - 8 - 2656/4.1=2, 2646/4.1=2 HG2 GLU 110 - H GLY 97 lone 5 68 - 7 - 3.0/7234=1 Peak 7239 from nnoeabs.peaks (3.67, 7.43, 103.99 ppm; 3.27 A): 2 out of 11 assignments used, quality = 1.00: * HA2 GLY 97 + H GLY 97 OK 100 100 - 100 - 3.0=100 HA GLN 96 + H GLY 97 OK 64 77 - 83 - 3.6=77, 3.0/7231=14...(6) HD2 PRO 35 - H GLY 97 OK 28 77 - 36 - 1.8/7240=7, 2.3/7234=4...(15) HB3 PHE 79 - H GLY 97 OK 12 100 - 12 - 1.8/7240=2, 2683/3.0=2...(4) HB3 SER 34 - H GLY 97 OK 10 98 - 10 - 4.9/7240=3, 1.8/7240=2 HA LEU 83 - H GLY 97 lone 9 91 - 10 - 2683/3.0=1 HA GLU 63 - H GLY 97 lone 7 99 - 7 - 1964/4.1=2 HA GLN 50 - H GLY 97 lone 3 71 - 5 - 7244/4.5=1 HB3 SER 9 - H GLY 97 lone 1 95 - 1 - HB2 SER 9 - H GLY 97 lone 1 93 - 1 - HB3 SER 38 - H GLY 97 lone 1 68 - 2 - Peak 7240 from nnoeabs.peaks (3.77, 7.43, 103.99 ppm; 3.32 A): 1 out of 8 assignments used, quality = 1.00: * HA3 GLY 97 + H GLY 97 OK 100 100 - 100 - 3.0=100 HD3 PRO 35 - H GLY 97 OK 36 95 - 38 - 2680/3.0=5, 1.8/7232=5...(17) HB2 PHE 79 - H GLY 97 OK 10 91 - 11 - 2680/3.0=2, 1.8/7239=2...(4) HB2 SER 34 - H GLY 97 lone 8 79 - 10 - 4.9/7232=2, 1.8/7239=2 HA TRP 80 - H GLY 97 lone 4 100 - 4 - HA ARG 44 - H GLY 97 lone 4 100 - 4 - HB3 TRP 16 - H GLY 97 lone 3 99 - 3 - HA LYS 84 - H GLY 97 lone 1 63 - 2 - Peak 7241 from nnoeabs.peaks (7.11, 7.43, 103.99 ppm; 3.63 A): 1 out of 5 assignments used, quality = 0.58: * H LYS 98 + H GLY 97 OK 58 100 - 58 - 4.5=52, 4.7/10141=5...(4) QD PHE 40 - H GLY 97 poor 10 94 - 10 - 2681/3.0=2, 2685/3.0=2 HZ PHE 40 - H GLY 97 lone 7 94 - 7 - 2681/3.0=2, 2685/3.0=2 HH2 TRP 48 - H GLY 97 lone 2 75 - 3 - 4.3/10141=1 HD2 HIS 59 - H GLY 97 lone 1 96 - 1 - Peak 7242 from nnoeabs.peaks (7.11, 7.11, 120.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + H LYS 98 OK 100 100 - 100 Peak 7243 from nnoeabs.peaks (7.43, 7.11, 120.34 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.50: * H GLY 97 + H LYS 98 OK 50 100 - 50 - 4.5=44, 10141/4.7=4...(4) HZ2 TRP 60 - H LYS 98 lone 5 65 - 8 - 2.5/10142=3, 9606/3.8=1 HZ3 TRP 16 - H LYS 98 lone 5 96 - 5 - 2678/3.6=2, 2682/3.6=2 H VAL 25 - H LYS 98 lone 4 88 - 4 - 3.6/8966=2 HE22 GLN 89 - H LYS 98 lone 4 100 - 4 - 2682/3.6=1, 2678/3.6=1 Peak 7244 from nnoeabs.peaks (3.67, 7.11, 120.34 ppm; 3.67 A): 1 out of 11 assignments used, quality = 1.00: * HA2 GLY 97 + H LYS 98 OK 100 100 - 100 - 3.6=100 HA GLN 96 - H LYS 98 OK 17 77 - 22 - 3.6/7243=19, 2683/3.6=2 HA GLN 50 - H LYS 98 OK 16 71 - 22 - 3.0/9383=4, 3.6/10416=3...(8) HB3 PHE 79 - H LYS 98 OK 12 100 - 12 - 1.8/7245=3, 2683/3.6=2...(4) HD2 PRO 35 - H LYS 98 poor 8 77 - 11 - 2683/3.6=4, 1.8/7245=3 HB3 SER 34 - H LYS 98 lone 6 98 - 6 - 2683/3.6=2, 4.9/7245=1 HA LEU 83 - H LYS 98 lone 5 91 - 6 - 2683/3.6=1, 3.6/9452=1 HA GLU 63 - H LYS 98 lone 3 99 - 3 - HB3 SER 9 - H LYS 98 lone 3 95 - 3 - 8700/4.7=2 HB2 SER 9 - H LYS 98 lone 3 93 - 3 - 8700/4.7=2 HB3 SER 38 - H LYS 98 lone 3 68 - 4 - 1.8/10150=1 Peak 7245 from nnoeabs.peaks (3.77, 7.11, 120.34 ppm; 3.60 A): 1 out of 8 assignments used, quality = 1.00: * HA3 GLY 97 + H LYS 98 OK 100 100 - 100 - 3.6=100 HB2 PHE 79 - H LYS 98 OK 12 91 - 13 - 1.8/7244=2, 2680/3.6=2 HD3 PRO 35 - H LYS 98 OK 11 95 - 12 - 2680/3.6=5, 7240/4.5=4 HA LYS 84 - H LYS 98 lone 6 63 - 9 - 2.9/9452=1, 2697/3.8=1 HA TRP 80 - H LYS 98 lone 5 100 - 5 - 3.0/10150=1 HB3 TRP 16 - H LYS 98 lone 5 99 - 5 - 8838/4.7=1 HB2 SER 34 - H LYS 98 lone 4 79 - 5 - 2680/3.6=1, 1.8/7244=1 HA ARG 44 - H LYS 98 lone 1 100 - 1 - Peak 7246 from nnoeabs.peaks (3.81, 7.11, 120.34 ppm; 3.18 A): 1 out of 9 assignments used, quality = 1.00: * HA LYS 98 + H LYS 98 OK 100 100 - 100 - 2.9=100 HA ALA 73 - H LYS 98 OK 13 100 - 13 - 2697/3.8=2, 2707/3.8=2...(5) HB2 SER 105 - H LYS 98 OK 11 100 - 11 - 2707/3.8=2, 2697/3.8=2...(5) HB3 SER 105 - H LYS 98 OK 11 100 - 11 - 2707/3.8=2, 2697/3.8=2...(5) HB2 PHE 79 - H LYS 98 OK 11 90 - 12 - 1.8/7244=2, 2505/3.6=1...(5) HA LYS 84 - H LYS 98 OK 11 100 - 11 - 2697/3.8=2, 2707/3.8=2 HB3 TRP 16 - H LYS 98 lone 3 71 - 4 - HA3 GLY 32 - H LYS 98 lone 1 88 - 1 - HB3 SER 107 - H LYS 98 lone 0 63 - 1 - Peak 7247 from nnoeabs.peaks (1.15, 7.11, 120.34 ppm; 3.24 A): 8 out of 11 assignments used, quality = 0.94: * HB2 LYS 98 + H LYS 98 OK 76 100 - 76 - 3.8=60, 1.8/7248=19...(9) HD3 LYS 98 + H LYS 98 OK 31 71 - 43 - 6.3=13, 3.5/7248=12...(9) HG LEU 51 + H LYS 98 OK 23 65 - 35 - 2.1/8326=5, 4.3/10150=4...(16) HG3 ARG 66 + H LYS 98 OK 20 96 - 20 - 1.8/7248=6, 3.8/10150=3...(6) HG2 LYS 13 + H LYS 98 OK 16 100 - 16 - 3.0/7248=4, 2688/2.9=2...(7) HG3 LYS 13 + H LYS 98 OK 16 100 - 16 - 3.0/7248=4, 2688/2.9=2...(7) HD3 LYS 52 + H LYS 98 OK 15 99 - 15 - 2688/2.9=2, 1563/4.9=2...(6) HB VAL 14 + H LYS 98 OK 12 87 - 14 - 8809/4.9=2, 349/4.9=2...(6) QD1 LEU 36 - H LYS 98 lone 8 100 - 8 - 8240/4.7=1 HB2 LEU 12 - H LYS 98 poor 8 70 - 11 - 8769/4.9=2, 8768/4.9=2...(4) QG2 THR 5 - H LYS 98 lone 1 98 - 1 - Peak 7248 from nnoeabs.peaks (1.31, 7.11, 120.34 ppm; 3.18 A): 3 out of 7 assignments used, quality = 0.83: * HB3 LYS 98 + H LYS 98 OK 72 100 - 72 - 3.8=57, 1.8/2696=16...(9) HG2 ARG 66 + H LYS 98 OK 23 93 - 25 - 2689/2.9=4, 2699/3.8=4...(12) HB2 LYS 13 + H LYS 98 OK 19 100 - 20 - 2689/2.9=4, 2699/3.8=3...(8) HG3 LYS 88 - H LYS 98 lone 7 99 - 7 - 10139/4.5=1, 2689/2.9=1 QB ALA 93 - H LYS 98 lone 7 100 - 6 - 10139/4.5=3 HG2 LYS 58 - H LYS 98 lone 4 79 - 5 - HB ILE 61 - H LYS 98 lone 2 63 - 3 - Peak 7249 from nnoeabs.peaks (0.25, 7.11, 120.34 ppm; 5.00 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + H LYS 98 OK 100 100 - 100 - 4.9=100 QG1 VAL 102 + H LYS 98 OK 50 87 - 58 - 2700/3.8=14, 2710/3.8=13...(10) Peak 7250 from nnoeabs.peaks (0.47, 7.11, 120.34 ppm; 5.41 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 98 + H LYS 98 OK 100 100 - 100 - 4.9=100 QD2 LEU 51 + H LYS 98 OK 77 100 - 77 - 3.9/10150=13, 8326=11...(20) QG2 VAL 14 - H LYS 98 OK 42 82 - 51 - 8095/4.9=14, 2711/3.8=7...(14) HB2 LYS 52 - H LYS 98 OK 41 100 - 41 - 2701/3.8=7, 2691/2.9=6...(11) HG12 ILE 77 - H LYS 98 OK 14 85 - 16 - ~9978=3, 2691/2.9=2...(5) QD2 LEU 15 - H LYS 98 OK 14 70 - 20 - 2701/3.8=2, 2711/3.8=2...(9) Peak 7255 from nnoeabs.peaks (8.85, 8.85, 115.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 101 + H GLU 101 OK 100 100 - 100 Peak 7256 from nnoeabs.peaks (4.50, 8.85, 115.51 ppm; 3.57 A): 1 out of 11 assignments used, quality = 1.00: * HA PRO 100 + H GLU 101 OK 100 100 - 100 - 3.5=100 HA GLN 19 - H GLU 101 OK 21 100 - 21 - 2804/3.9=5, 508/3.9=3...(8) HA SER 9 - H GLU 101 lone 7 75 - 10 - 3.0/7262=3, 3.0/7262=2 HA ASN 68 - H GLU 101 lone 7 99 - 7 - 2149/10198=1, 2149/10198=1 HA GLN 89 - H GLU 101 lone 6 100 - 6 - 2804/3.9=1 HA TRP 60 - H GLU 101 lone 5 99 - 5 - HA ALA 45 - H GLU 101 lone 4 98 - 4 - HA LYS 88 - H GLU 101 lone 3 100 - 3 - HA TYR 39 - H GLU 101 lone 2 87 - 3 - HA SER 4 - H GLU 101 lone 1 99 - 1 - HA SER 107 - H GLU 101 lone 1 93 - 1 - Peak 7257 from nnoeabs.peaks (2.37, 8.85, 115.51 ppm; 2.98 A): 6 out of 10 assignments used, quality = 0.95: * HB2 PRO 100 + H GLU 101 OK 73 100 - 73 - 3.9=43, 3.0/7262=14...(11) HB2 GLU 101 + H GLU 101 OK 70 96 - 72 - 4.0=40, 1.8/7265=11...(15) HB2 GLN 81 + H GLU 101 OK 12 98 - 13 - 2843=3, 2844/3.0=3, 4.0/10009=1 HB3 LEU 17 + H GLU 101 OK 12 100 - 12 - 3.1/10301=2, 3.1/8525=2 HG3 GLN 19 + H GLU 101 OK 11 87 - 13 - 2797/3.5=3, 3.8/7256=2...(5) HG2 GLU 54 + H GLU 101 OK 11 88 - 12 - 1.8/7266=2, 2838/3.0=2 HG2 GLU 75 - H GLU 101 lone 8 100 - 8 - 3.0/10491=2, 3.0/10491=2 HB2 PHE 41 - H GLU 101 lone 2 97 - 2 - HG2 GLU 56 - H GLU 101 lone 2 96 - 2 - HG2 GLN 50 - H GLU 101 lone 1 91 - 2 - Peak 7258 from nnoeabs.peaks (1.99, 8.85, 115.51 ppm; 2.79 A): 5 out of 13 assignments used, quality = 0.87: * HB3 PRO 100 + H GLU 101 OK 63 100 - 63 - 3.9=35, 3.0/7262=12...(9) HG2 PRO 100 + H GLU 101 OK 33 71 - 47 - 2.3/7262=15, 2.3/7261=14...(9) HG3 PRO 100 + H GLU 101 OK 33 71 - 47 - 2.3/7262=15, 2.3/7261=14...(9) HB2 GLN 72 + H GLU 101 OK 13 100 - 13 - 4.0/7268=4, 1.8/10491=3...(4) HB3 GLN 19 + H GLU 101 OK 12 96 - 13 - 524/3.5=3, 3.0/7256=2...(5) HB2 GLU 54 - H GLU 101 lone 4 61 - 7 - 3.0/7264=1, 3.0/7266=1 HB3 GLN 27 - H GLU 101 lone 4 95 - 4 - HB2 GLN 27 - H GLU 101 lone 4 92 - 4 - HB ILE 90 - H GLU 101 lone 3 99 - 3 - HB2 LYS 31 - H GLU 101 lone 2 96 - 3 - HB2 GLU 94 - H GLU 101 lone 2 96 - 2 - HB VAL 69 - H GLU 101 lone 2 88 - 3 - HB VAL 6 - H GLU 101 lone 2 100 - 2 - Peak 7259 from nnoeabs.peaks (1.96, 8.85, 115.51 ppm; 2.65 A): 6 out of 19 assignments used, quality = 0.94: HB3 GLU 101 + H GLU 101 OK 56 96 - 58 - 4.0=28, 1.8/7264=10...(12) * HG2 PRO 100 + H GLU 101 OK 46 100 - 46 - 2.3/7262=13, 2.3/7261=12...(10) HG3 PRO 100 + H GLU 101 OK 46 100 - 46 - 2.3/7262=13, 2.3/7261=12...(10) HB3 PRO 100 + H GLU 101 OK 41 71 - 57 - 3.9=30, 3.0/7262=11...(9) HB3 GLN 19 + H GLU 101 OK 11 94 - 12 - 524/3.5=2, 3.0/7256=2...(4) HB3 GLU 63 + H GLU 101 OK 10 93 - 11 - 1.8/1971=2, 2850=2...(4) HB2 GLU 54 - H GLU 101 lone 10 100 - 10 - 2851/3.0=2, 2850=2, 3.0/7264=1 HB2 GLN 72 - H GLU 101 poor 9 77 - 11 - 4.0/7268=3, 1.8/10491=3...(4) HG13 ILE 90 - H GLU 101 lone 5 99 - 5 - HB2 GLN 27 - H GLU 101 lone 4 98 - 4 - HB3 GLN 27 - H GLU 101 lone 3 96 - 4 - HB VAL 69 - H GLU 101 lone 3 99 - 3 - HB3 GLN 89 - H GLU 101 lone 3 99 - 3 - HB ILE 90 - H GLU 101 lone 2 85 - 3 - HB2 GLU 94 - H GLU 101 lone 2 94 - 2 - HB2 LYS 31 - H GLU 101 lone 2 95 - 2 - HB3 LEU 70 - H GLU 101 lone 2 98 - 2 - HB VAL 6 - H GLU 101 lone 1 73 - 1 - HG3 PRO 43 - H GLU 101 lone 0 65 - 1 - Peak 7260 from nnoeabs.peaks (1.96, 8.85, 115.51 ppm; 2.65 A): 6 out of 19 assignments used, quality = 0.94: HB3 GLU 101 + H GLU 101 OK 56 96 - 58 - 4.0=28, 1.8/7264=10...(12) HG2 PRO 100 + H GLU 101 OK 46 100 - 46 - 2.3/7262=13, 2.3/7261=12...(10) * HG3 PRO 100 + H GLU 101 OK 46 100 - 46 - 2.3/7262=13, 2.3/7261=12...(10) HB3 PRO 100 + H GLU 101 OK 41 71 - 57 - 3.9=30, 3.0/7262=11...(9) HB3 GLN 19 + H GLU 101 OK 11 94 - 12 - 524/3.5=2, 3.0/7256=2...(4) HB3 GLU 63 + H GLU 101 OK 10 93 - 11 - 1.8/1971=2, 2850=2...(4) HB2 GLU 54 - H GLU 101 lone 10 100 - 10 - 2851/3.0=2, 2850=2, 3.0/7264=1 HB2 GLN 72 - H GLU 101 poor 9 77 - 11 - 4.0/7268=3, 1.8/10491=3...(4) HG13 ILE 90 - H GLU 101 lone 5 99 - 5 - HB2 GLN 27 - H GLU 101 lone 4 98 - 4 - HB3 GLN 27 - H GLU 101 lone 3 96 - 4 - HB VAL 69 - H GLU 101 lone 3 99 - 3 - HB3 GLN 89 - H GLU 101 lone 3 99 - 3 - HB ILE 90 - H GLU 101 lone 2 85 - 3 - HB2 GLU 94 - H GLU 101 lone 2 94 - 2 - HB2 LYS 31 - H GLU 101 lone 2 95 - 2 - HB3 LEU 70 - H GLU 101 lone 2 98 - 2 - HB VAL 6 - H GLU 101 lone 1 73 - 1 - HG3 PRO 43 - H GLU 101 lone 0 65 - 1 - Peak 7261 from nnoeabs.peaks (3.27, 8.85, 115.51 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.82: * HD2 PRO 100 + H GLU 101 OK 78 100 - 78 - 1.8/7262=30, 2787=16...(14) HB2 TRP 80 + H GLU 101 OK 19 81 - 23 - 2809/3.9=5, 2801/3.5=5...(10) Peak 7262 from nnoeabs.peaks (3.63, 8.85, 115.51 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.75: * HD3 PRO 100 + H GLU 101 OK 75 100 - 75 - 1.8/7261=27, 2795=18...(14) HB2 SER 9 - H GLU 101 poor 9 91 - 10 - 2810/3.9=3, 2818/3.9=2...(5) HB3 SER 9 - H GLU 101 lone 9 88 - 10 - 2810/3.9=3, 2818/3.9=2...(5) HB3 SER 34 - H GLU 101 lone 4 82 - 4 - 2810/3.9=1 HA2 GLY 30 - H GLU 101 lone 2 98 - 2 - Peak 7263 from nnoeabs.peaks (4.42, 8.85, 115.51 ppm; 2.95 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 101 + H GLU 101 OK 100 100 - 100 - 3.0=100 HA ASP 82 - H GLU 101 lone 5 100 - 5 - HA VAL 21 - H GLU 101 lone 5 85 - 6 - 3.2/8881=1 HA VAL 103 - H GLU 101 lone 3 70 - 5 - HA2 GLY 32 - H GLU 101 lone 1 77 - 1 - Peak 7264 from nnoeabs.peaks (2.35, 8.85, 115.51 ppm; 2.98 A): 5 out of 12 assignments used, quality = 0.94: * HB2 GLU 101 + H GLU 101 OK 72 100 - 72 - 4.0=40, 1.8/7265=11...(15) HB2 PRO 100 + H GLU 101 OK 70 96 - 73 - 3.9=43, 3.0/7262=14...(11) HB2 GLN 81 + H GLU 101 OK 13 100 - 13 - 2843=3, 2844/3.0=3, 4.0/10009=1 HG2 GLU 54 + H GLU 101 OK 12 99 - 13 - 1.8/7266=2, 2838/3.0=2 HB3 LEU 17 + H GLU 101 OK 12 99 - 12 - 3.1/10301=2, 3.1/8525=2 HG2 GLU 75 - H GLU 101 lone 8 93 - 9 - 3.0/10491=2, 3.0/10491=2 HG3 GLN 19 - H GLU 101 poor 7 59 - 13 - 2797/3.5=3, 3.8/7256=2...(5) HB3 ASP 26 - H GLU 101 lone 3 79 - 4 - 4.0/8976=2 HB2 ASP 26 - H GLU 101 lone 2 70 - 3 - 4.0/8976=2 HB2 PHE 41 - H GLU 101 lone 1 79 - 2 - HG2 GLU 56 - H GLU 101 lone 1 77 - 2 - HG2 GLN 50 - H GLU 101 lone 1 65 - 1 - Peak 7265 from nnoeabs.peaks (1.95, 8.85, 115.51 ppm; 2.65 A): 4 out of 16 assignments used, quality = 0.88: * HB3 GLU 101 + H GLU 101 OK 58 100 - 58 - 4.0=28, 1.8/7264=10...(11) HG2 PRO 100 + H GLU 101 OK 44 96 - 46 - 2.3/7262=13, 2.3/7261=12...(10) HG3 PRO 100 + H GLU 101 OK 44 96 - 46 - 2.3/7262=13, 2.3/7261=12...(10) HB3 GLU 63 + H GLU 101 OK 11 100 - 11 - 1978=2, 1.8/1971=2...(5) HB2 GLU 54 - H GLU 101 lone 10 99 - 10 - 2851/3.0=2, 2850=2, 3.0/7264=1 HB3 GLN 19 - H GLU 101 poor 7 71 - 11 - 3.0/7256=2, 524/3.5=2...(4) HG13 ILE 90 - H GLU 101 lone 5 100 - 5 - HB2 GLN 27 - H GLU 101 lone 3 81 - 3 - HB3 GLN 89 - H GLU 101 lone 3 100 - 3 - HB3 GLN 27 - H GLU 101 lone 2 75 - 3 - HB VAL 69 - H GLU 101 lone 2 85 - 2 - HB3 LEU 70 - H GLU 101 lone 2 100 - 2 - HB2 GLU 94 - H GLU 101 lone 2 71 - 2 - HB2 LYS 31 - H GLU 101 lone 1 73 - 1 - HB2 GLU 56 - H GLU 101 lone 1 71 - 1 - HG3 PRO 43 - H GLU 101 lone 1 91 - 1 - Peak 7266 from nnoeabs.peaks (2.28, 8.85, 115.51 ppm; 2.73 A): 5 out of 16 assignments used, quality = 0.86: * HG2 GLU 101 + H GLU 101 OK 55 100 - 55 - 4.9=17, 1.8/2864=11...(12) HG3 GLU 101 + H GLU 101 OK 55 100 - 55 - 4.9=17, 1.8/2864=11...(12) HB3 GLN 72 + H GLU 101 OK 15 100 - 15 - 4.0/7268=4, 10491=3...(5) HG2 GLN 72 + H GLU 101 OK 12 98 - 12 - 3.0/10491=3, 5.1/7268=2...(5) HB2 GLN 19 + H GLU 101 OK 10 92 - 11 - 1.8/7258=2, 3.0/7256=2...(4) HG3 GLU 54 - H GLU 101 lone 9 91 - 10 - 1.8/7264=2, 2840/3.0=1...(4) HB3 GLU 75 - H GLU 101 lone 8 99 - 8 - 10491=1, 1.8/10491=1 HB2 GLU 75 - H GLU 101 lone 8 98 - 8 - 1.8/10491=1, 10491=1 HG2 GLN 96 - H GLU 101 lone 2 95 - 3 - HG2 GLN 86 - H GLU 101 lone 2 100 - 2 - HG3 GLU 94 - H GLU 101 lone 2 79 - 2 - HB2 ASP 26 - H GLU 101 lone 2 59 - 3 - 4.0/8976=1 HB2 GLN 86 - H GLU 101 lone 2 95 - 2 - HG2 GLN 49 - H GLU 101 lone 1 96 - 2 - HB3 GLN 49 - H GLU 101 lone 1 73 - 2 - HG2 GLN 89 - H GLU 101 lone 1 65 - 2 - Peak 7267 from nnoeabs.peaks (2.28, 8.85, 115.51 ppm; 2.73 A): 4 out of 16 assignments used, quality = 0.84: HG2 GLU 101 + H GLU 101 OK 55 100 - 55 - 4.9=17, 1.8/2864=11...(12) * HG3 GLU 101 + H GLU 101 OK 55 100 - 55 - 4.9=17, 1.8/2864=11...(12) HB3 GLN 72 + H GLU 101 OK 15 100 - 15 - 4.0/7268=4, 10491=3...(5) HG2 GLN 72 + H GLU 101 OK 12 99 - 12 - 3.0/10491=3, 5.1/7268=2...(5) HB2 GLN 19 - H GLU 101 poor 10 91 - 11 - 1.8/7258=2, 3.0/7256=2...(4) HG3 GLU 54 - H GLU 101 lone 9 90 - 10 - 1.8/7264=2, 2840/3.0=1...(4) HB3 GLU 75 - H GLU 101 lone 8 98 - 8 - 10491=1, 1.8/10491=1 HB2 GLU 75 - H GLU 101 lone 8 98 - 8 - 1.8/10491=1, 10491=1 HG2 GLN 96 - H GLU 101 lone 2 94 - 3 - HG2 GLN 86 - H GLU 101 lone 2 100 - 2 - HB2 ASP 26 - H GLU 101 lone 2 61 - 3 - 4.0/8976=1 HG3 GLU 94 - H GLU 101 lone 2 77 - 2 - HB2 GLN 86 - H GLU 101 lone 2 94 - 2 - HG2 GLN 49 - H GLU 101 lone 1 96 - 2 - HB3 GLN 49 - H GLU 101 lone 1 71 - 2 - HG2 GLN 89 - H GLU 101 lone 1 63 - 2 - Peak 7268 from nnoeabs.peaks (7.76, 8.85, 115.51 ppm; 2.82 A): 2 out of 3 assignments used, quality = 0.61: * H VAL 102 + H GLU 101 OK 50 100 - 50 - 4.6=23, 2842/3.0=13...(10) H GLN 72 + H GLU 101 OK 22 100 - 22 - 2842/3.0=4, 10172/3.5=4...(10) HD22 ASN 71 - H GLU 101 lone 7 82 - 8 - 3.5/10198=2, 10172/3.5=2 Peak 7269 from nnoeabs.peaks (7.76, 7.76, 123.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 102 + H VAL 102 OK 100 100 - 100 Peak 7270 from nnoeabs.peaks (8.85, 7.76, 123.66 ppm; 3.51 A): 3 out of 6 assignments used, quality = 0.80: * H GLU 101 + H VAL 102 OK 73 100 - 73 - 4.6=43, 3.0/2842=20...(10) H LYS 13 + H VAL 102 OK 17 100 - 17 - 8793/4.0=6, 10301/4.0=3...(5) H ALA 64 + H VAL 102 OK 12 100 - 12 - 2836/3.6=2, 2843/4.1=2...(5) H SER 105 - H VAL 102 lone 7 99 - 7 - 10220/4.0=2, 10301/4.0=1 H TRP 80 - H VAL 102 lone 5 81 - 6 - 10220/4.0=1, 2836/3.6=1 H LEU 15 - H VAL 102 lone 3 59 - 5 - 10220/4.0=2 Peak 7271 from nnoeabs.peaks (4.42, 7.76, 123.66 ppm; 4.22 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 101 + H VAL 102 OK 100 100 - 100 - 3.6=100 HA VAL 103 - H VAL 102 OK 12 70 - 18 - ~2876=7, ~8587=4...(5) HA ASP 82 - H VAL 102 lone 7 100 - 7 - 2844/4.1=2, 2851/4.1=2 HA VAL 21 - H VAL 102 lone 6 85 - 6 - 7263/4.6=1, 2844/4.1=1...(4) HA2 GLY 32 - H VAL 102 lone 1 77 - 1 - Peak 7272 from nnoeabs.peaks (2.35, 7.76, 123.66 ppm; 4.85 A): 2 out of 12 assignments used, quality = 1.00: * HB2 GLU 101 + H VAL 102 OK 100 100 - 100 - 4.1=100 HB2 PRO 100 + H VAL 102 OK 58 96 - 61 - 3.9/7268=26, 4.9/2842=22...(8) HB3 LEU 17 - H VAL 102 OK 32 99 - 32 - 3.1/2889=6, 8172/3.0=4...(10) HB2 GLN 81 - H VAL 102 OK 20 100 - 21 - 2844/3.6=5, 2849=4...(5) HG2 GLU 54 - H VAL 102 OK 19 99 - 19 - 2838/3.6=3, 3.0/2856=2...(8) HG2 GLU 75 - H VAL 102 OK 13 93 - 14 - 3.0/7274=2, 3.0/7274=2...(6) HB2 PHE 41 - H VAL 102 poor 9 79 - 11 - 1.8/10214=6, 8172/3.0=1 HG3 GLN 19 - H VAL 102 poor 7 59 - 12 - 5.0/10196=3, 7257/4.6=2...(4) HG2 GLN 50 - H VAL 102 lone 5 65 - 7 - ~10415=1, 10414/3.0=1 HB3 ASP 26 - H VAL 102 lone 3 79 - 4 - HG2 GLU 56 - H VAL 102 lone 3 77 - 4 - HB2 ASP 26 - H VAL 102 lone 2 70 - 3 - Peak 7273 from nnoeabs.peaks (1.95, 7.76, 123.66 ppm; 4.55 A): 1 out of 16 assignments used, quality = 1.00: * HB3 GLU 101 + H VAL 102 OK 100 100 - 100 - 4.1=100 HG2 PRO 100 - H VAL 102 OK 35 96 - 37 - 3.8/10172=11, 2839/3.6=8...(6) HG3 PRO 100 - H VAL 102 OK 35 96 - 37 - 3.8/10172=11, 2839/3.6=8...(6) HB2 GLU 54 - H VAL 102 OK 19 99 - 19 - 2851/3.6=4, 2856=3...(7) HB3 GLU 63 - H VAL 102 OK 17 100 - 17 - 4.4/7270=3, 2856=3...(6) HB3 LEU 70 - H VAL 102 OK 15 100 - 15 - 4.0/6953=5, 4.6/6971=4...(4) HB VAL 69 - H VAL 102 OK 14 85 - 16 - 3.0/2172=6, 4.4/6953=4 HG13 ILE 90 - H VAL 102 OK 11 100 - 11 - 2851/3.6=2, 2856=2, 2846/4.1=1 HB2 GLN 27 - H VAL 102 poor 9 81 - 11 - 3.0/7277=3, 736/4.0=2, ~2878=1 HB3 GLN 27 - H VAL 102 poor 8 75 - 11 - 3.0/7277=3, 736/4.0=2, ~2878=1 HB3 GLN 19 - H VAL 102 poor 8 71 - 12 - 4.6/10196=3, 1.8/7274=1 HB2 GLU 94 - H VAL 102 lone 6 71 - 8 - HB3 GLN 89 - H VAL 102 lone 4 100 - 4 - HB2 GLU 56 - H VAL 102 lone 2 71 - 3 - HG3 PRO 43 - H VAL 102 lone 2 91 - 2 - HB2 LYS 31 - H VAL 102 lone 2 73 - 2 - Peak 7274 from nnoeabs.peaks (2.28, 7.76, 123.66 ppm; 4.27 A): 4 out of 16 assignments used, quality = 0.97: * HG2 GLU 101 + H VAL 102 OK 64 100 - 64 - 4.0/2842=21, 4.9/7268=16...(8) HG3 GLU 101 + H VAL 102 OK 64 100 - 64 - 4.0/2842=21, 4.9/7268=16...(8) HB3 GLN 72 + H VAL 102 OK 52 100 - 52 - 3.0/2312=9, 3.0/2303=8...(13) HG2 GLN 72 + H VAL 102 OK 46 98 - 47 - 1.8/2312=11, 2303=11...(11) HB3 GLU 75 - H VAL 102 OK 16 99 - 17 - 10491/4.6=3, 2294=2...(6) HB2 GLU 75 - H VAL 102 OK 16 98 - 17 - 10491/4.6=3, 2294=2...(6) HG3 GLU 54 - H VAL 102 OK 16 91 - 18 - 1650/4.1=3, 2840/3.6=2...(7) HG2 GLN 96 - H VAL 102 OK 14 95 - 15 - 1.8/7277=3, 2303=2...(5) HB2 GLN 19 - H VAL 102 OK 10 92 - 11 - 4.6/10196=3, 7266/4.6=2...(4) HG2 GLN 86 - H VAL 102 lone 6 100 - 6 - 2303=1 HG3 GLU 94 - H VAL 102 lone 5 79 - 6 - HB2 GLN 86 - H VAL 102 lone 5 95 - 5 - HG2 GLN 49 - H VAL 102 lone 4 96 - 4 - HB3 GLN 49 - H VAL 102 lone 3 73 - 4 - HG2 GLN 89 - H VAL 102 lone 3 65 - 4 - HB2 ASP 26 - H VAL 102 lone 1 59 - 2 - Peak 7275 from nnoeabs.peaks (2.28, 7.76, 123.66 ppm; 4.27 A): 4 out of 16 assignments used, quality = 0.97: HG2 GLU 101 + H VAL 102 OK 64 100 - 64 - 4.0/2842=21, 4.9/7268=16...(8) * HG3 GLU 101 + H VAL 102 OK 64 100 - 64 - 4.0/2842=21, 4.9/7268=16...(8) HB3 GLN 72 + H VAL 102 OK 52 100 - 52 - 3.0/2312=9, 3.0/2303=8...(13) HG2 GLN 72 + H VAL 102 OK 47 99 - 47 - 1.8/2312=11, 2303=11...(11) HB3 GLU 75 - H VAL 102 OK 16 98 - 17 - 10491/4.6=3, 2294=2...(6) HB2 GLU 75 - H VAL 102 OK 16 98 - 17 - 10491/4.6=3, 2294=2...(6) HG3 GLU 54 - H VAL 102 OK 16 90 - 18 - 1650/4.1=3, 2840/3.6=2...(7) HG2 GLN 96 - H VAL 102 OK 14 94 - 15 - 1.8/7277=3, 2303=2...(5) HB2 GLN 19 - H VAL 102 poor 10 91 - 11 - 4.6/10196=3, 7266/4.6=2...(4) HG2 GLN 86 - H VAL 102 lone 6 100 - 6 - 2303=1 HG3 GLU 94 - H VAL 102 lone 5 77 - 6 - HB2 GLN 86 - H VAL 102 lone 5 94 - 5 - HG2 GLN 49 - H VAL 102 lone 4 96 - 4 - HB3 GLN 49 - H VAL 102 lone 3 71 - 4 - HG2 GLN 89 - H VAL 102 lone 2 63 - 4 - HB2 ASP 26 - H VAL 102 lone 2 61 - 3 - Peak 7276 from nnoeabs.peaks (4.24, 7.76, 123.66 ppm; 3.96 A): 1 out of 11 assignments used, quality = 1.00: * HA VAL 102 + H VAL 102 OK 100 100 - 100 - 3.0=100 HA VAL 29 - H VAL 102 OK 29 100 - 29 - 2871=5, 2884/4.0=4...(14) HA ALA 24 - H VAL 102 OK 26 99 - 26 - 653/4.0=6, 2.1/7278=4...(10) HA ILE 28 - H VAL 102 OK 19 99 - 19 - 9055/4.0=4, 2871=3...(8) HA LEU 109 - H VAL 102 OK 13 94 - 14 - 7283/4.7=2, 2884/4.0=2...(9) HA HIS 59 - H VAL 102 OK 12 71 - 16 - 11081=6, 3.0/10446=4 HB THR 74 - H VAL 102 OK 10 96 - 11 - 8486/4.7=2, 2884/4.0=1...(4) HA ALA 47 - H VAL 102 lone 4 97 - 4 - HA SER 38 - H VAL 102 lone 3 100 - 3 - HA ASN 87 - H VAL 102 lone 2 61 - 3 - 3.0/10798=1 HA3 GLY 106 - H VAL 102 lone 2 99 - 2 - Peak 7277 from nnoeabs.peaks (2.19, 7.76, 123.66 ppm; 3.67 A): 3 out of 9 assignments used, quality = 0.88: * HB VAL 102 + H VAL 102 OK 85 100 - 85 - 4.0=80, 2.1/2889=18...(4) HG3 GLN 27 + H VAL 102 OK 12 100 - 12 - 2877=3, 2885/4.0=2...(4) HB2 ASN 20 + H VAL 102 OK 10 91 - 12 - 8595/4.0=4, 4.1/10196=2...(4) HG3 GLN 96 - H VAL 102 lone 8 99 - 8 - 1.8/2303=2, 2885/4.0=2...(4) HG2 GLU 63 - H VAL 102 lone 7 96 - 7 - 3.0/2856=2 HG3 GLU 63 - H VAL 102 lone 7 95 - 7 - 3.0/2856=2 HG2 GLU 110 - H VAL 102 lone 5 87 - 5 - HB2 PRO 35 - H VAL 102 lone 4 100 - 4 - 2885/4.0=1 HB3 GLU 94 - H VAL 102 lone 2 59 - 4 - Peak 7278 from nnoeabs.peaks (0.23, 7.76, 123.66 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 102 + H VAL 102 OK 100 100 - 100 - 4.0=100 HG2 LYS 98 - H VAL 102 OK 29 87 - 34 - 2880/4.0=7, 2892/4.0=7...(9) QB ALA 24 - H VAL 102 OK 23 79 - 29 - 656/3.0=5, 2.1/7276=5...(9) Peak 7279 from nnoeabs.peaks (0.84, 7.76, 123.66 ppm; 3.43 A): 5 out of 16 assignments used, quality = 0.93: * QG2 VAL 102 + H VAL 102 OK 76 100 - 77 - 4.0=62, 2.1/7277=18...(8) QD1 LEU 12 + H VAL 102 OK 32 100 - 32 - 2.1/8785=9, 8772/4.0=4...(11) QD2 LEU 17 + H VAL 102 OK 28 100 - 28 - 2889=7, 10204/3.6=3...(11) QD1 LEU 17 + H VAL 102 OK 22 100 - 22 - 2.1/2889=5, 10204/3.6=2...(9) QG2 ILE 11 + H VAL 102 OK 22 98 - 22 - 8739/4.6=3, 10204/3.6=3...(5) HD2 LYS 98 - H VAL 102 OK 16 81 - 19 - 2740/4.0=5, 3.0/7278=4...(7) QD1 LEU 109 - H VAL 102 OK 14 100 - 14 - 3036/3.0=3, ~3028=1...(4) QG1 VAL 103 - H VAL 102 OK 11 73 - 16 - 2905/4.7=4, ~8587=3...(5) QG2 VAL 25 - H VAL 102 OK 11 99 - 11 - 8772/4.0=1, 10204/3.6=1 QD1 LEU 51 - H VAL 102 lone 8 94 - 8 - 8772/4.0=1 HG LEU 15 - H VAL 102 lone 5 100 - 5 - QG1 VAL 6 - H VAL 102 lone 4 100 - 4 - QG2 VAL 6 - H VAL 102 lone 4 100 - 4 - HB2 LYS 84 - H VAL 102 lone 4 100 - 3 - QD1 ILE 67 - H VAL 102 lone 3 61 - 5 - 3.1/8440=1 QG2 ILE 23 - H VAL 102 lone 3 65 - 4 - Peak 7281 from nnoeabs.peaks (8.37, 8.37, 126.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 103 + H VAL 103 OK 100 100 - 100 Peak 7283 from nnoeabs.peaks (4.24, 8.37, 126.73 ppm; 3.61 A): 1 out of 11 assignments used, quality = 1.00: * HA VAL 102 + H VAL 103 OK 100 100 - 100 - 3.5=100 HA LEU 109 - H VAL 103 OK 17 94 - 18 - 3002=4, 3.0/3010=2...(7) HA ILE 28 - H VAL 103 OK 16 99 - 16 - 9055/4.3=3, 8587/3.9=3...(7) HA ALA 24 - H VAL 103 OK 15 99 - 15 - 653/4.3=4, 2.1/7285=3...(5) HA VAL 29 - H VAL 103 OK 14 100 - 14 - 2884/4.3=3, 2890/4.3=2...(5) HB THR 74 - H VAL 103 OK 11 96 - 11 - 8486=2, 4.0/7043=2 HA ALA 47 - H VAL 103 lone 4 97 - 4 - HA HIS 59 - H VAL 103 lone 4 71 - 5 - 11081/4.7=3 HA SER 38 - H VAL 103 lone 2 100 - 2 - HA3 GLY 106 - H VAL 103 lone 2 99 - 2 - HA ASN 87 - H VAL 103 lone 1 61 - 2 - Peak 7285 from nnoeabs.peaks (0.23, 8.37, 126.73 ppm; 4.09 A): 3 out of 3 assignments used, quality = 0.95: * QG1 VAL 102 + H VAL 103 OK 92 100 - 92 - 4.3=85, 3.2/2876=14...(9) HG2 LYS 98 + H VAL 103 OK 28 87 - 33 - 10226/3.9=8, 2892/4.3=6...(7) QB ALA 24 + H VAL 103 OK 14 79 - 18 - 656/3.5=4, 2.1/7283=3...(5) Peak 7286 from nnoeabs.peaks (0.84, 8.37, 126.73 ppm; 3.90 A): 2 out of 16 assignments used, quality = 0.96: * QG2 VAL 102 + H VAL 103 OK 86 100 - 86 - 4.3=74, 2.1/7285=22...(7) QG1 VAL 103 + H VAL 103 OK 73 73 - 100 - 3.9=100 QD1 LEU 12 - H VAL 103 OK 34 100 - 34 - 2.1/8080=8, 8772/4.3=5...(11) QD2 LEU 17 - H VAL 103 OK 27 100 - 27 - 2894=4, 3.1/7288=3...(14) QD1 LEU 17 - H VAL 103 OK 22 100 - 22 - 3.1/7288=3, 2.1/2894=3...(12) QG2 ILE 11 - H VAL 103 OK 21 98 - 21 - 8736=6, 8055/4.0=3...(6) QD1 LEU 109 - H VAL 103 OK 18 100 - 18 - 3036/3.5=3, 3042=2...(8) HD2 LYS 98 - H VAL 103 OK 15 81 - 19 - 2740/4.3=6, 3.0/7285=6...(7) QD1 LEU 51 - H VAL 103 OK 12 94 - 13 - 2.1/10421=2, 8772/4.3=2 QG2 VAL 25 - H VAL 103 lone 8 99 - 8 - 8772/4.3=2, 8779/3.5=1 HG LEU 15 - H VAL 103 lone 5 100 - 5 - QG1 VAL 6 - H VAL 103 lone 5 100 - 5 - QG2 VAL 6 - H VAL 103 lone 5 100 - 5 - HB2 LYS 84 - H VAL 103 lone 4 100 - 4 - QD1 ILE 67 - H VAL 103 lone 4 61 - 6 - 2135/3.9=2, 2135/3.9=1 QG2 ILE 23 - H VAL 103 lone 3 65 - 4 - Peak 7287 from nnoeabs.peaks (4.39, 8.37, 126.73 ppm; 4.70 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 103 + H VAL 103 OK 100 100 - 100 - 3.0=100 HA GLU 101 - H VAL 103 OK 17 70 - 25 - 2842/4.7=15, 10204/4.3=4 HA ASN 78 - H VAL 103 OK 15 100 - 15 - 2901/4.0=3, 2.9/6694=2...(6) HA ASP 82 - H VAL 103 poor 10 79 - 12 - 8597/4.6=3, 2901/4.0=2, ~10632=1 HA ASN 85 - H VAL 103 lone 4 79 - 5 - Peak 7288 from nnoeabs.peaks (1.87, 8.37, 126.73 ppm; 3.91 A): 1 out of 12 assignments used, quality = 0.99: * HB VAL 103 + H VAL 103 OK 99 100 - 99 - 4.0=96, 2.1/2910=18...(11) HB3 LEU 12 - H VAL 103 OK 36 100 - 37 - 3.1/8080=7, 10208/4.3=5...(10) HB2 LEU 17 - H VAL 103 OK 24 99 - 25 - 2897/3.0=3, 10856=3...(12) HB VAL 76 - H VAL 103 OK 22 87 - 25 - 10208/4.3=4, 2.1/2411=4...(10) HB2 GLU 110 - H VAL 103 OK 12 91 - 13 - 3050=3, 3.0/3064=2...(6) HB3 GLN 96 - H VAL 103 OK 11 100 - 11 - 2897/3.0=4, 3.0/2311=2...(4) HB3 ARG 44 - H VAL 103 lone 3 96 - 3 - HG3 GLU 56 - H VAL 103 lone 3 84 - 3 - HB2 GLN 89 - H VAL 103 lone 2 99 - 2 - HB3 GLN 86 - H VAL 103 lone 2 61 - 4 - HG3 PRO 35 - H VAL 103 lone 2 75 - 3 - HB3 GLU 56 - H VAL 103 lone 2 63 - 3 - Peak 7289 from nnoeabs.peaks (0.87, 8.37, 126.73 ppm; 3.56 A): 3 out of 17 assignments used, quality = 0.99: * QG1 VAL 103 + H VAL 103 OK 92 100 - 92 - 3.9=76, 2.1/2900=20...(12) QG2 VAL 103 + H VAL 103 OK 80 87 - 92 - 3.9=76, 2.1/2900=20...(12) QG2 VAL 102 + H VAL 103 OK 53 73 - 73 - 4.3=57, 2.1/7285=19...(7) QD1 LEU 12 - H VAL 103 OK 23 85 - 27 - 2.1/8080=7, 3.1/7288=4...(11) HD2 LYS 98 - H VAL 103 OK 17 100 - 17 - 2740/4.3=6, 3.0/7285=5...(5) QD2 LEU 17 - H VAL 103 OK 16 81 - 20 - 3.1/7288=3, 2894=2...(11) QG2 ILE 11 - H VAL 103 OK 15 92 - 16 - 8736=4, 8055/4.0=2...(4) QG1 VAL 69 - H VAL 103 OK 11 91 - 12 - 3.2/9789=3, 9814/4.0=3...(4) QD1 LEU 17 - H VAL 103 OK 11 68 - 16 - 3.1/7288=3, 2.1/2894=2...(6) QD1 LEU 109 - H VAL 103 OK 10 77 - 13 - 3036/3.5=2, 4.0/7283=2...(5) QD1 LEU 51 - H VAL 103 OK 10 97 - 10 - 2.1/10421=2, 8772/4.3=1 QG2 ILE 67 - H VAL 103 lone 5 79 - 6 - QG2 VAL 25 - H VAL 103 lone 5 87 - 6 - 8772/4.3=1 QG1 VAL 6 - H VAL 103 lone 4 81 - 4 - QG2 VAL 6 - H VAL 103 lone 3 71 - 4 - HG LEU 15 - H VAL 103 lone 2 77 - 3 - HB2 LYS 84 - H VAL 103 lone 2 71 - 3 - Peak 7290 from nnoeabs.peaks (0.90, 8.37, 126.73 ppm; 3.58 A): 2 out of 6 assignments used, quality = 0.98: * QG2 VAL 103 + H VAL 103 OK 92 100 - 92 - 3.9=77, 2.1/2900=21...(12) QG1 VAL 103 + H VAL 103 OK 80 87 - 92 - 3.9=77, 2.1/2900=21...(12) QG1 VAL 69 - H VAL 103 OK 13 100 - 13 - 9814/4.0=3, 3.2/9789=3...(4) HD2 LYS 98 - H VAL 103 OK 12 81 - 15 - 2740/4.3=5, 3.0/7285=5...(4) QG2 ILE 67 - H VAL 103 lone 8 100 - 8 - 2899/3.0=1, 2904/4.0=1 QD1 LEU 51 - H VAL 103 lone 5 61 - 7 - 2.1/10421=2 Peak 7291 from nnoeabs.peaks (8.86, 8.86, 116.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 105 + H SER 105 OK 100 100 - 100 Peak 7292 from nnoeabs.peaks (5.25, 8.86, 116.56 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: * HA PHE 104 + H SER 105 OK 99 100 - 99 - 3.6=98, 10731/3.0=16...(8) HA THR 33 - H SER 105 OK 17 100 - 16 - 10731/3.0=4, 10799/4.6=3...(7) Peak 7293 from nnoeabs.peaks (2.93, 8.86, 116.56 ppm; 4.54 A): 2 out of 14 assignments used, quality = 1.00: * HB2 PHE 104 + H SER 105 OK 100 100 - 100 - 4.4=100 HB3 PHE 104 + H SER 105 OK 100 100 - 100 - 4.4=100 HB3 ASP 82 - H SER 105 OK 12 100 - 12 - 4.0/10616=3, 2929/3.6=2...(5) HE2 LYS 52 - H SER 105 lone 7 98 - 7 - 4.7/10255=1, 5719/4.5=1 HD3 ARG 66 - H SER 105 lone 5 81 - 7 - 5.8/6852=1 HB2 ASN 71 - H SER 105 lone 5 98 - 5 - 8599/4.6=1 HB2 TRP 60 - H SER 105 lone 4 73 - 6 - 1883/4.5=2 HB3 ASN 78 - H SER 105 lone 4 77 - 5 - 4.6/7150=3 HE3 LYS 31 - H SER 105 lone 3 99 - 3 - HE2 LYS 31 - H SER 105 lone 3 99 - 3 - HB3 HIS 111 - H SER 105 lone 1 96 - 1 - HB2 ASN 85 - H SER 105 lone 1 71 - 2 - HD2 ARG 44 - H SER 105 lone 1 68 - 1 - HD3 ARG 44 - H SER 105 lone 1 65 - 1 - Peak 7294 from nnoeabs.peaks (2.94, 8.86, 116.56 ppm; 4.54 A): 2 out of 14 assignments used, quality = 1.00: * HB3 PHE 104 + H SER 105 OK 100 100 - 100 - 4.4=100 HB2 PHE 104 + H SER 105 OK 100 100 - 100 - 4.4=100 HB3 ASP 82 - H SER 105 OK 12 100 - 12 - 4.0/10616=3, 2929/3.6=2...(5) HE2 LYS 52 - H SER 105 lone 7 99 - 7 - 4.7/10255=1, 5719/4.5=1 HD3 ARG 66 - H SER 105 lone 5 77 - 7 - 5.8/6852=1 HB2 ASN 71 - H SER 105 lone 5 99 - 5 - 8599/4.6=1 HB2 TRP 60 - H SER 105 lone 4 77 - 6 - 1883/4.5=2 HB3 ASN 78 - H SER 105 lone 4 73 - 5 - 4.6/7150=3 HE3 LYS 31 - H SER 105 lone 3 100 - 3 - HE2 LYS 31 - H SER 105 lone 3 100 - 3 - HB3 HIS 111 - H SER 105 lone 1 98 - 1 - HB2 ASN 85 - H SER 105 lone 1 68 - 2 - HD2 ARG 44 - H SER 105 lone 1 71 - 1 - HD3 ARG 44 - H SER 105 lone 1 70 - 1 - Peak 7298 from nnoeabs.peaks (4.67, 8.86, 116.56 ppm; 5.15 A): 2 out of 5 assignments used, quality = 1.00: * HA SER 105 + H SER 105 OK 100 100 - 100 - 3.0=100 HA LEU 12 + H SER 105 OK 52 96 - 55 - 3.0/10733=11, 200=8...(15) HA ILE 90 - H SER 105 lone 8 99 - 8 - HA HIS 7 - H SER 105 lone 7 98 - 7 - HA ASN 108 - H SER 105 lone 5 93 - 5 - Peak 7299 from nnoeabs.peaks (3.81, 8.86, 116.56 ppm; 4.00 A): 2 out of 9 assignments used, quality = 1.00: * HB2 SER 105 + H SER 105 OK 100 100 - 100 - 3.9=100 HB3 SER 105 + H SER 105 OK 100 100 - 100 - 3.9=100 HB2 PHE 79 - H SER 105 OK 18 90 - 20 - 2509=4, 1.8/2518=4...(6) HB3 TRP 16 - H SER 105 OK 15 71 - 21 - 4.0/10733=7, 1.8/11048=4...(5) HA LYS 98 - H SER 105 lone 9 100 - 9 - 3.7/10255=3, 4.9/10254=1 HA ALA 73 - H SER 105 lone 6 100 - 6 - 8490/240=1 HA LYS 84 - H SER 105 lone 5 100 - 5 - HA3 GLY 32 - H SER 105 lone 1 88 - 1 - HB3 SER 107 - H SER 105 lone 1 63 - 1 - Peak 7300 from nnoeabs.peaks (3.81, 8.86, 116.56 ppm; 4.00 A): 2 out of 9 assignments used, quality = 1.00: * HB3 SER 105 + H SER 105 OK 100 100 - 100 - 3.9=100 HB2 SER 105 + H SER 105 OK 100 100 - 100 - 3.9=100 HB2 PHE 79 - H SER 105 OK 17 88 - 20 - 2509=4, 1.8/2518=4...(6) HB3 TRP 16 - H SER 105 OK 14 70 - 21 - 4.0/10733=7, 1.8/11048=4...(5) HA LYS 98 - H SER 105 lone 9 100 - 9 - 3.7/10255=3, 4.9/10254=1 HA ALA 73 - H SER 105 lone 6 100 - 6 - 8490/240=1 HA LYS 84 - H SER 105 lone 5 100 - 5 - HA3 GLY 32 - H SER 105 lone 1 90 - 1 - HB3 SER 107 - H SER 105 lone 1 65 - 1 - Peak 7302 from nnoeabs.peaks (8.66, 8.66, 111.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 7304 from nnoeabs.peaks (4.67, 8.66, 111.12 ppm; 4.94 A): 1 out of 5 assignments used, quality = 1.00: * HA SER 105 + H GLY 106 OK 100 100 - 100 - 3.6=100 HA LEU 12 - H GLY 106 OK 13 96 - 14 - 7298/4.6=7, 2942/4.5=2...(4) HA ILE 90 - H GLY 106 lone 3 99 - 3 - 7298/4.6=1 HA HIS 7 - H GLY 106 lone 3 98 - 3 - HA ASN 108 - H GLY 106 lone 2 93 - 3 - Peak 7329 from nnoeabs.peaks (7.64, 7.64, 112.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 108 + HD21 ASN 108 OK 100 100 - 100 Peak 7332 from nnoeabs.peaks (2.78, 7.64, 112.30 ppm; 3.90 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ASN 108 + HD21 ASN 108 OK 100 100 - 100 - 3.5=100 HE3 LYS 52 - HD21 ASN 108 OK 15 84 - 18 - 7338/1.7=4, ~9435=2...(6) HE3 LYS 84 - HD21 ASN 108 OK 14 92 - 15 - 7338/1.7=3, 2990/3.5=2...(6) HB2 TRP 48 - HD21 ASN 108 lone 7 100 - 7 - 7338/1.7=2 HD2 ARG 66 - HD21 ASN 108 lone 6 95 - 6 - 7338/1.7=2 HG2 GLN 81 - HD21 ASN 108 lone 4 100 - 4 - 7338/1.7=1 HB2 ASP 18 - HD21 ASN 108 lone 2 73 - 3 - HB3 ASP 18 - HD21 ASN 108 lone 2 68 - 3 - Peak 7333 from nnoeabs.peaks (2.83, 7.64, 112.30 ppm; 3.95 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ASN 108 + HD21 ASN 108 OK 100 100 - 100 - 3.5=100 HE3 LYS 52 - HD21 ASN 108 OK 16 85 - 18 - 7339/1.7=4, ~9435=2...(6) HE3 LYS 84 - HD21 ASN 108 OK 11 75 - 15 - 7339/1.7=2, 2984/3.5=2...(5) HB2 ASN 78 - HD21 ASN 108 lone 8 96 - 8 - 7339/1.7=2, 2984/3.5=1 HB2 PHE 10 - HD21 ASN 108 lone 7 99 - 7 - 7339/1.7=2 HD2 ARG 66 - HD21 ASN 108 lone 4 70 - 5 - 7339/1.7=1 HE2 LYS 58 - HD21 ASN 108 lone 1 65 - 2 - Peak 7334 from nnoeabs.peaks (6.96, 7.64, 112.30 ppm; 2.89 A): 1 out of 10 assignments used, quality = 1.00: * HD22 ASN 108 + HD21 ASN 108 OK 100 100 - 100 - 1.7=100 HE22 GLN 19 - HD21 ASN 108 OK 10 93 - 11 - 6230=2, ~7340=2...(5) HZ3 TRP 48 - HD21 ASN 108 lone 7 96 - 7 - 2986/3.5=1, 2993/3.5=1 H ALA 57 - HD21 ASN 108 lone 3 88 - 4 - QE PHE 41 - HD21 ASN 108 lone 2 98 - 2 - H LEU 17 - HD21 ASN 108 lone 2 71 - 2 - HE21 GLN 72 - HD21 ASN 108 lone 1 100 - 1 - HZ PHE 99 - HD21 ASN 108 lone 1 88 - 1 - H ILE 61 - HD21 ASN 108 lone 1 95 - 1 - HD2 HIS 7 - HD21 ASN 108 lone 1 100 - 1 - Peak 7335 from nnoeabs.peaks (6.96, 6.96, 112.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 108 + HD22 ASN 108 OK 100 100 - 100 Peak 7338 from nnoeabs.peaks (2.78, 6.96, 112.30 ppm; 4.00 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ASN 108 + HD22 ASN 108 OK 100 100 - 100 - 3.5=100 HE3 LYS 52 - HD22 ASN 108 OK 19 84 - 22 - 7332/1.7=4, 3.0/9435=4...(7) HE3 LYS 84 - HD22 ASN 108 OK 13 92 - 14 - 7332/1.7=4, 2990/3.5=2...(4) HB2 TRP 48 - HD22 ASN 108 lone 8 100 - 8 - 7332/1.7=2, 4.2/5614=1 HD2 ARG 66 - HD22 ASN 108 lone 7 95 - 8 - 7332/1.7=2 HG2 GLN 81 - HD22 ASN 108 lone 5 100 - 5 - 7332/1.7=1 HB2 ASP 18 - HD22 ASN 108 lone 2 73 - 3 - HB3 ASP 18 - HD22 ASN 108 lone 2 68 - 3 - Peak 7339 from nnoeabs.peaks (2.83, 6.96, 112.30 ppm; 4.31 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ASN 108 + HD22 ASN 108 OK 100 100 - 100 - 3.5=100 HE3 LYS 52 - HD22 ASN 108 OK 21 85 - 25 - 7333/1.7=5, 3.0/9435=4...(7) HE3 LYS 84 - HD22 ASN 108 OK 11 75 - 15 - 7333/1.7=3, 2984/3.5=2...(4) HB2 ASN 78 - HD22 ASN 108 lone 10 96 - 10 - 7333/1.7=2, 2977/4.5=1...(4) HB2 PHE 10 - HD22 ASN 108 lone 9 99 - 9 - 7333/1.7=2, 2984/3.5=1 HD2 ARG 66 - HD22 ASN 108 lone 5 70 - 7 - 7333/1.7=1 HE2 LYS 58 - HD22 ASN 108 lone 1 65 - 2 - Peak 7340 from nnoeabs.peaks (7.64, 6.96, 112.30 ppm; 2.81 A): 1 out of 8 assignments used, quality = 1.00: * HD21 ASN 108 + HD22 ASN 108 OK 100 100 - 100 - 1.7=100 HE21 GLN 19 - HD22 ASN 108 OK 10 99 - 10 - 6222=2, 2992/3.5=1...(5) H LYS 84 - HD22 ASN 108 lone 6 95 - 6 - 2985/3.5=1, 2992/3.5=1 H GLU 54 - HD22 ASN 108 lone 4 100 - 4 - HD21 ASN 20 - HD22 ASN 108 lone 3 100 - 3 - HE22 GLN 96 - HD22 ASN 108 lone 1 100 - 1 - H GLU 94 - HD22 ASN 108 lone 1 100 - 1 - HE3 TRP 16 - HD22 ASN 108 lone 0 59 - 1 - Peak 7341 from nnoeabs.peaks (8.13, 8.13, 121.76 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * H LEU 109 + H LEU 109 OK 100 100 - 100 H PHE 79 - H PHE 79 OK 40 40 - 100 Peak 7343 from nnoeabs.peaks (4.69, 8.13, 121.76 ppm; 4.07 A): 1 out of 14 assignments used, quality = 1.00: * HA ASN 108 + H LEU 109 OK 100 100 - 100 - 3.6=100 HA LEU 12 - H LEU 109 OK 18 100 - 18 - 3.7/3019=3, ~8067=2...(10) HA TRP 16 - H PHE 79 OK 10 54 - 19 - ~10805=3, 415/4.1=3...(8) HA LEU 36 - H LEU 109 poor 10 84 - 12 - 3.0/7349=2, 1019/4.0=2...(5) HA HIS 7 - H LEU 109 lone 4 100 - 4 - HA SER 105 - H PHE 79 lone 4 56 - 6 - ~2500=2, 3.0/7150=1 HA TRP 16 - H LEU 109 lone 3 91 - 3 - HA ASN 108 - H PHE 79 lone 3 66 - 4 - 2980=1 HA LEU 36 - H PHE 79 lone 3 49 - 5 - HA LEU 12 - H PHE 79 lone 3 66 - 4 - 200/4.6=1 HA ILE 90 - H LEU 109 lone 2 99 - 2 - HA SER 105 - H LEU 109 lone 2 93 - 2 - HA HIS 7 - H PHE 79 lone 2 65 - 2 - HA ILE 90 - H PHE 79 lone 1 64 - 1 - Peak 7348 from nnoeabs.peaks (4.26, 8.13, 121.76 ppm; 4.44 A): 1 out of 20 assignments used, quality = 1.00: * HA LEU 109 + H LEU 109 OK 100 100 - 100 - 3.0=100 HA VAL 102 - H LEU 109 OK 20 94 - 21 - 3004/4.0=3, 3012/4.0=3...(10) HA VAL 29 - H LEU 109 OK 19 85 - 22 - 3012/4.0=4, 3004/4.0=4...(10) HA ASN 87 - H LEU 109 OK 17 92 - 18 - 3012/4.0=2, 3004/4.0=2...(9) HA ALA 24 - H LEU 109 OK 15 100 - 15 - 3036/4.7=3, 3012/4.0=3...(7) HA ILE 28 - H LEU 109 OK 15 99 - 15 - 3028/4.7=2, 3012/4.0=2...(4) HA ALA 47 - H LEU 109 OK 10 73 - 14 - 2995=2, 2.1/9282=1...(6) HA LEU 109 - H PHE 79 lone 7 66 - 10 - 2995=2, 3.0/3011=1...(4) HB THR 74 - H LEU 109 lone 7 71 - 9 - 8486/4.7=1 HA SER 38 - H LEU 109 lone 4 92 - 5 - HA SER 38 - H PHE 79 lone 4 55 - 8 - 1084/4.6=2, 1083/4.1=2 HB THR 74 - H PHE 79 lone 3 40 - 9 - 3.0/2396=3, 2340/4.6=3 HA ALA 47 - H PHE 79 lone 3 41 - 6 - 2.1/9282=2, 2.9/9263=2 HA ILE 28 - H PHE 79 lone 2 64 - 3 - HA ASN 87 - H PHE 79 lone 2 55 - 3 - 10052/4.1=2 HA3 GLY 106 - H LEU 109 lone 2 84 - 2 - HA VAL 102 - H PHE 79 lone 2 57 - 3 - HA ALA 24 - H PHE 79 lone 1 65 - 2 - HA VAL 29 - H PHE 79 lone 1 50 - 2 - HA3 GLY 106 - H PHE 79 lone 0 49 - 1 - Peak 7349 from nnoeabs.peaks (1.48, 8.13, 121.76 ppm; 3.64 A): 4 out of 20 assignments used, quality = 0.94: * HB2 LEU 109 + H LEU 109 OK 89 100 - 89 - 4.0=75, 2997/3.0=15...(13) HB3 LEU 51 + H LEU 109 OK 21 100 - 22 - 2997/3.0=3, 3037/4.7=3...(8) HB ILE 77 + H LEU 109 OK 19 96 - 20 - 2997/3.0=3, 3013/4.0=3...(8) HB2 LEU 36 + H LEU 109 OK 14 93 - 15 - 3013/4.0=2, 2997/3.0=2...(6) HG3 LYS 58 - H LEU 109 lone 10 99 - 10 - 3013/4.0=2, 2997/3.0=2...(5) HB ILE 77 - H PHE 79 poor 9 59 - 15 - 2437/4.6=6, 3.2/9968=3...(5) HD2 LYS 13 - H LEU 109 lone 8 100 - 8 - 3037/4.7=1, 3029/4.7=1...(4) HD3 LYS 13 - H LEU 109 lone 8 100 - 8 - 3037/4.7=1, 3029/4.7=1...(4) HB2 LEU 109 - H PHE 79 lone 5 66 - 7 - 3003=1, 1.8/3011=1 QB ALA 45 - H LEU 109 lone 4 99 - 4 - 8295/3.0=2 HG2 PRO 43 - H LEU 109 lone 4 100 - 4 - HG2 PRO 43 - H PHE 79 lone 4 66 - 5 - 2.3/7135=1 HB2 LEU 36 - H PHE 79 lone 3 56 - 6 - 1026/3.0=1 HB3 LEU 51 - H PHE 79 lone 3 65 - 5 - 1458/4.6=2 HG3 LYS 58 - H PHE 79 lone 2 63 - 3 - QB ALA 57 - H LEU 109 lone 2 65 - 2 - QB ALA 57 - H PHE 79 lone 2 36 - 4 - 9533/4.6=2 QB ALA 45 - H PHE 79 lone 1 64 - 2 - HD2 LYS 13 - H PHE 79 lone 1 66 - 1 - HD3 LYS 13 - H PHE 79 lone 1 66 - 1 - Peak 7350 from nnoeabs.peaks (1.55, 8.13, 121.76 ppm; 3.48 A): 4 out of 30 assignments used, quality = 0.94: * HB3 LEU 109 + H LEU 109 OK 83 100 - 83 - 4.0=65, 2998/3.0=11...(14) HG LEU 109 + H LEU 109 OK 56 92 - 61 - 5.0=33, 2999/3.0=8...(11) HG LEU 12 + H LEU 109 OK 15 82 - 18 - 3019=4, 3.7/7343=2...(9) HG13 ILE 77 + H LEU 109 OK 11 94 - 12 - 2998/3.0=2, 2.1/9968=2...(5) HG LEU 36 - H LEU 109 lone 10 99 - 10 - 2998/3.0=2, 3006/4.0=1...(6) HB3 LEU 83 - H PHE 79 poor 9 66 - 14 - 10554/4.1=4, 10542/4.1=4...(4) QB ALA 73 - H LEU 109 poor 9 77 - 12 - 8493/4.7=2, 2999/3.0=2...(6) HB3 LYS 84 - H LEU 109 poor 7 63 - 11 - 11180/4.7=3, 1.8/7353=1...(5) HG13 ILE 77 - H PHE 79 poor 6 57 - 10 - 2.1/9968=3, 3.1/11063=2...(5) HB3 LYS 58 - H LEU 109 lone 5 100 - 5 - HB3 LEU 109 - H PHE 79 lone 4 66 - 6 - 3011=1, 1.8/3003=1 QB ALA 73 - H PHE 79 lone 4 44 - 9 - 4.4/2396=1, 2331/4.6=1 HB3 LEU 83 - H LEU 109 lone 4 100 - 4 - HG LEU 36 - H PHE 79 lone 3 63 - 5 - HG LEU 109 - H PHE 79 lone 3 55 - 6 - HD2 LYS 88 - H LEU 109 lone 2 70 - 3 - HD3 LYS 88 - H LEU 109 lone 2 70 - 3 - HG LEU 12 - H PHE 79 lone 2 47 - 4 - HB3 LYS 84 - H PHE 79 lone 2 35 - 5 - 3228/4.1=1 HG3 ARG 44 - H LEU 109 lone 2 96 - 2 - HG2 ARG 44 - H LEU 109 lone 2 94 - 2 - HB3 LYS 58 - H PHE 79 lone 1 66 - 2 - HB2 ARG 66 - H LEU 109 lone 1 70 - 1 - HB2 ARG 66 - H PHE 79 lone 1 39 - 3 - HG3 ARG 44 - H PHE 79 lone 1 59 - 1 - HG2 ARG 44 - H PHE 79 lone 1 57 - 1 - QB ALA 62 - H LEU 109 lone 1 91 - 1 - HD2 LYS 88 - H PHE 79 lone 1 39 - 2 - HD3 LYS 88 - H PHE 79 lone 1 39 - 2 - QB ALA 62 - H PHE 79 lone 1 54 - 1 - Peak 7351 from nnoeabs.peaks (1.53, 8.13, 121.76 ppm; 3.48 A): 5 out of 26 assignments used, quality = 0.94: HB3 LEU 109 + H LEU 109 OK 76 92 - 83 - 4.0=65, 2999/3.0=11...(14) * HG LEU 109 + H LEU 109 OK 62 100 - 62 - 5.0=33, 2999/3.0=9...(12) HG LEU 12 + H LEU 109 OK 19 100 - 19 - 3019=4, 2999/3.0=2...(9) QB ALA 73 + H LEU 109 OK 14 99 - 14 - 8493/4.7=2, 2999/3.0=2...(7) HB3 LYS 84 + H LEU 109 OK 12 95 - 13 - 11180/4.7=4, 1.8/7353=1...(6) HG LEU 36 - H LEU 109 lone 7 75 - 9 - 2998/3.0=1, 3019=1...(4) HB3 LEU 83 - H PHE 79 poor 7 53 - 13 - 10554/4.1=3, 10542/4.1=3...(4) QB ALA 73 - H PHE 79 poor 7 63 - 11 - 2331/4.6=1, 4.4/2396=1 HG13 ILE 77 - H LEU 109 poor 7 61 - 11 - 2.1/9968=2, 2998/3.0=2...(4) HB3 LYS 58 - H LEU 109 lone 4 94 - 5 - HD3 LYS 88 - H LEU 109 lone 4 97 - 4 - HD2 LYS 88 - H LEU 109 lone 4 97 - 4 - HG LEU 109 - H PHE 79 lone 4 66 - 6 - HB3 LYS 84 - H PHE 79 lone 4 58 - 6 - 3228/4.1=2, 3227/4.6=1 HB3 LEU 109 - H PHE 79 lone 3 55 - 6 - 3011=1, 1.8/3003=1 HB3 LEU 83 - H LEU 109 lone 3 90 - 4 - HG LEU 12 - H PHE 79 lone 3 65 - 5 - 224/4.6=1 HG13 ILE 77 - H PHE 79 lone 3 33 - 9 - 2.1/9968=3, 3.1/11063=2...(4) HG LEU 36 - H PHE 79 lone 2 42 - 5 - HD3 LYS 88 - H PHE 79 lone 2 61 - 3 - HD2 LYS 88 - H PHE 79 lone 2 61 - 3 - HG3 ARG 44 - H LEU 109 lone 1 65 - 1 - HG2 ARG 44 - H LEU 109 lone 1 61 - 1 - HB3 LYS 58 - H PHE 79 lone 1 57 - 2 - HG3 ARG 44 - H PHE 79 lone 0 36 - 1 - HG2 ARG 44 - H PHE 79 lone 0 33 - 1 - Peak 7353 from nnoeabs.peaks (0.84, 8.13, 121.76 ppm; 4.84 A): 1 out of 32 assignments used, quality = 1.00: * QD1 LEU 109 + H LEU 109 OK 100 100 - 100 - 4.7=100 QD1 LEU 12 - H LEU 109 OK 41 100 - 42 - 2.1/3019=5, 3017/4.0=5...(17) HB2 LYS 84 - H LEU 109 OK 34 100 - 34 - 10734/4.2=6, 10735/4.2=6...(11) QD1 LEU 51 - H LEU 109 OK 33 96 - 34 - 3009/4.0=4, 3.1/7349=4...(14) QG2 ILE 11 - H LEU 109 OK 30 99 - 30 - 8061/3.0=5, 8736/4.7=4...(13) QG1 VAL 6 - H LEU 109 OK 25 100 - 25 - 10736/3.6=4, 3.2/46=3...(10) QG2 VAL 6 - H LEU 109 OK 25 100 - 25 - 10736/3.6=4, 3.2/46=3...(10) QG2 VAL 102 - H LEU 109 OK 22 100 - 22 - 3.2/7348=3, 2890/3.0=3...(9) QD2 LEU 17 - H LEU 109 OK 16 100 - 15 - 10736/3.6=3, 10734/4.2=3 QD1 LEU 17 - H LEU 109 OK 15 100 - 15 - 10736/3.6=3, 10734/4.2=3 QG2 VAL 25 - H LEU 109 OK 14 100 - 14 - 10736/3.6=2, 10735/4.2=1...(6) QG1 VAL 103 - H LEU 109 poor 9 77 - 11 - ~8587=2, 3001/3.0=1 QG2 ILE 23 - H LEU 109 poor 8 61 - 14 - ~10771=2, 3017/4.0=1...(7) QG1 VAL 6 - H PHE 79 poor 8 66 - 12 - 3.2/46=3, 2.1/52=3, 58=1 HB2 LYS 84 - H PHE 79 poor 8 66 - 12 - 3217/4.1=3, 3216/4.6=2...(5) QG2 VAL 6 - H PHE 79 poor 8 66 - 12 - 3.2/46=3, 2.1/52=3, 64=1 QD1 LEU 12 - H PHE 79 poor 8 65 - 12 - 1482/4.6=2, 232/4.6=2...(5) QD1 LEU 109 - H PHE 79 poor 7 66 - 11 - 3035=2, 3.1/3011=2...(6) QD1 LEU 51 - H PHE 79 poor 7 59 - 11 - 1482/4.6=2, 9505/4.6=1 HG LEU 15 - H LEU 109 lone 6 100 - 6 - QG2 VAL 102 - H PHE 79 lone 5 66 - 8 - 10211/10505=2, 10711/4.1=1 QG2 ILE 11 - H PHE 79 lone 5 63 - 8 - 8739/4.6=1 HD2 LYS 98 - H LEU 109 lone 5 84 - 6 - QD2 LEU 17 - H PHE 79 lone 5 66 - 7 - HG LEU 15 - H PHE 79 lone 4 66 - 6 - 11190/4.6=1, 5.0/7150=1 QD1 LEU 17 - H PHE 79 lone 4 65 - 6 - QG2 VAL 25 - H PHE 79 lone 4 65 - 5 - HD2 LYS 98 - H PHE 79 lone 3 49 - 6 - 2737/4.1=2, 10147/6.5=1 QG1 VAL 103 - H PHE 79 lone 2 44 - 6 - 2906/3.6=1 QD1 ILE 67 - H LEU 109 lone 2 57 - 4 - QD1 ILE 67 - H PHE 79 lone 2 31 - 6 - QG2 ILE 23 - H PHE 79 lone 1 33 - 4 - Peak 7355 from nnoeabs.peaks (8.36, 8.36, 120.67 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * H GLU 110 + H GLU 110 OK 100 100 - 100 H ALA 73 + H ALA 73 OK 51 51 - 100 H GLN 89 - H GLN 89 OK 32 32 - 100 Peak 7356 from nnoeabs.peaks (8.13, 8.36, 120.67 ppm; 4.50 A): 2 out of 21 assignments used, quality = 1.00: * H LEU 109 + H GLU 110 OK 95 100 - 95 - 4.7=91, 3.0/3002=22...(10) H HIS 111 + H GLU 110 OK 94 99 - 95 - 4.6=92, 4.7/3057=12...(6) H LEU 109 - H ALA 73 OK 20 68 - 29 - 3.0/3002=5, 4.0/3018=5...(9) H VAL 6 - H GLU 110 OK 17 96 - 18 - 3049/2.9=2, 2995/3.6=2...(7) H LYS 52 - H ALA 73 OK 13 36 - 35 - 3.0/1500=5, 4.0/1527=4...(12) H LYS 52 - H GLU 110 OK 12 63 - 19 - 3003/4.2=2, 3011/4.2=2...(6) H ASN 87 - H GLU 110 OK 10 68 - 15 - 4.6/7564=2, 7525/3.6=2...(7) H PHE 79 - H GLU 110 poor 9 71 - 12 - 4.6/7107=3, 7136=2...(4) H VAL 6 - H ALA 73 poor 9 61 - 14 - 6028/3.6=3, 6031/4.6=2 H PHE 79 - H ALA 73 poor 7 41 - 16 - 4.6/7107=2, 7136=2...(6) H ASN 87 - H GLN 89 poor 6 29 - 23 - 7535/4.6=12, 4.6/3057=2...(6) H ASN 87 - H ALA 73 poor 6 38 - 14 - 10051/3.0=3, ~10052=2...(4) H HIS 111 - H ALA 73 lone 5 66 - 7 - 3.6/7363=2, 4.7/3050=2 H LEU 109 - H GLN 89 lone 3 52 - 6 - 3.0/3002=1 H LYS 52 - H GLN 89 lone 3 27 - 10 - 6635/4.6=6, 6646/4.4=1 HE3 TRP 42 - H GLU 110 lone 2 63 - 4 - H HIS 111 - H GLN 89 lone 2 51 - 4 - 4.7/3057=1 HE3 TRP 42 - H ALA 73 lone 1 36 - 4 - H PHE 79 - H GLN 89 lone 1 31 - 3 - H VAL 6 - H GLN 89 lone 1 47 - 1 - HE3 TRP 42 - H GLN 89 lone 0 27 - 1 - Peak 7357 from nnoeabs.peaks (4.26, 8.36, 120.67 ppm; 3.22 A): 5 out of 30 assignments used, quality = 0.89: * HA LEU 109 + H GLU 110 OK 81 100 - 81 - 3.6=74, 2997/4.2=8...(9) HA LEU 109 + H ALA 73 OK 14 68 - 21 - 3002=5, 3.0/3018=3...(7) HA VAL 102 + H ALA 73 OK 13 59 - 22 - 2876=4, 3.2/2888=3...(6) HB THR 74 + H ALA 73 OK 13 41 - 32 - 4.0/7043=7, 8486=4...(12) HA VAL 102 + H GLU 110 OK 12 94 - 12 - 2876=2, 3004/4.2=2...(5) HA VAL 29 - H GLU 110 poor 10 85 - 11 - 3012/4.2=2, 3004/4.2=2...(4) HA ASN 87 - H GLN 89 poor 9 43 - 22 - 3376/4.6=10, 10672/3.6=9...(4) HA ILE 28 - H GLU 110 lone 6 99 - 6 - 3012/4.2=1, 3004/4.2=1 HA VAL 29 - H ALA 73 poor 6 51 - 12 - 2876=2, ~9897=1, 3.5/7024=1 HA ILE 28 - H ALA 73 lone 6 66 - 9 - 2876=1 HA ASN 87 - H GLU 110 lone 5 92 - 6 - 3.6/7564=1 HB THR 74 - H GLU 110 lone 5 71 - 7 - 4.0/7043=1, 8486=1, 3.0/2337=1 HA ALA 24 - H GLU 110 lone 5 100 - 5 - 3012/4.2=1, 3004/4.2=1 HA ALA 24 - H ALA 73 lone 4 66 - 6 - ~9898=1, ~10810=1 HA LEU 109 - H GLN 89 lone 3 52 - 5 - 3002=1, 1340/4.6=1 HA ALA 47 - H GLU 110 lone 3 73 - 4 - HA ASN 87 - H ALA 73 lone 3 57 - 5 - 10052/3.0=2, ~10051=1 HA SER 38 - H GLU 110 lone 1 92 - 1 - HA ALA 47 - H ALA 73 lone 1 42 - 3 - HA ALA 24 - H GLN 89 lone 1 51 - 2 - HA ILE 28 - H GLN 89 lone 1 51 - 2 - HA VAL 102 - H GLN 89 lone 1 45 - 2 - HA SER 38 - H ALA 73 lone 1 57 - 1 - HA3 GLY 106 - H GLU 110 lone 1 84 - 1 - HB THR 74 - H GLN 89 lone 1 31 - 2 - HA ALA 47 - H GLN 89 lone 1 32 - 2 - HA VAL 29 - H GLN 89 lone 1 39 - 1 - HA3 GLY 106 - H ALA 73 lone 0 50 - 1 - HA SER 38 - H GLN 89 lone 0 43 - 0 - HA3 GLY 106 - H GLN 89 lone 0 38 - 0 - Peak 7358 from nnoeabs.peaks (1.48, 8.36, 120.67 ppm; 3.37 A): 7 out of 30 assignments used, quality = 0.88: * HB2 LEU 109 + H GLU 110 OK 65 100 - 65 - 4.2=51, 3.0/3002=14...(7) HB ILE 77 + H GLU 110 OK 26 96 - 28 - 2430=6, 2.1/2438=4...(10) HB ILE 77 + H ALA 73 OK 21 61 - 35 - 2430=5, 2.1/2438=4...(14) HB2 LEU 109 + H ALA 73 OK 18 68 - 26 - 1.8/3018=4, 3010=3...(10) HG3 LYS 58 + H GLU 110 OK 13 99 - 13 - 1794/2.9=2, 4.0/7363=1...(6) HB3 LEU 51 + H ALA 73 OK 11 66 - 17 - 4.2/6653=2, 3.1/10421=2...(8) HB3 LEU 51 + H GLU 110 OK 10 100 - 10 - 2997/3.6=2, 3013/4.2=2 HB2 LEU 36 - H GLU 110 lone 6 93 - 7 - 3013/4.2=2, 2997/3.6=2 HG2 PRO 43 - H GLU 110 lone 5 100 - 5 - HG2 PRO 43 - H ALA 73 lone 5 67 - 7 - QB ALA 57 - H GLU 110 lone 4 65 - 7 - ~6729=1, 4.4/7363=1, ~9447=1 HD2 LYS 13 - H GLU 110 lone 4 100 - 4 - HD3 LYS 13 - H GLU 110 lone 4 100 - 4 - HB ILE 77 - H GLN 89 lone 4 46 - 8 - 3.2/2462=2, 2430=1, 2.1/2438=1 QB ALA 45 - H GLU 110 lone 3 99 - 3 - 8295/3.6=1 HB2 LEU 36 - H ALA 73 lone 2 58 - 4 - HB2 LEU 109 - H GLN 89 lone 2 52 - 4 - HD2 LYS 13 - H ALA 73 lone 2 68 - 3 - HD3 LYS 13 - H ALA 73 lone 2 68 - 3 - QB ALA 57 - H ALA 73 lone 2 37 - 5 - 9533/4.6=1 HG3 LYS 58 - H ALA 73 lone 2 64 - 3 - HG3 LYS 58 - H GLN 89 lone 1 49 - 2 - QB ALA 45 - H ALA 73 lone 1 65 - 1 - QB ALA 45 - H GLN 89 lone 1 50 - 2 - HG2 PRO 43 - H GLN 89 lone 1 52 - 1 - HB3 LEU 51 - H GLN 89 lone 1 51 - 1 - HB2 LEU 36 - H GLN 89 lone 1 44 - 1 - HD2 LYS 13 - H GLN 89 lone 0 52 - 1 - HD3 LYS 13 - H GLN 89 lone 0 52 - 1 - QB ALA 57 - H GLN 89 lone 0 28 - 1 - Peak 7359 from nnoeabs.peaks (1.55, 8.36, 120.67 ppm; 3.32 A): 6 out of 45 assignments used, quality = 0.93: * HB3 LEU 109 + H GLU 110 OK 63 100 - 63 - 4.2=49, 3.0/3002=13...(7) QB ALA 73 + H ALA 73 OK 45 45 - 100 - 2.9=100 HG LEU 109 + H GLU 110 OK 27 92 - 29 - 3.7/3002=11, 3007/4.2=6...(6) HG LEU 12 + H ALA 73 OK 22 49 - 45 - 2.1/8080=9, ~8490=6...(16) HG13 ILE 77 + H GLU 110 OK 22 94 - 23 - 2.1/2462=4, 3.0/2430=4...(8) HG13 ILE 77 + H ALA 73 OK 21 59 - 37 - 2.1/2462=5, ~9978=5...(12) HB3 LEU 109 - H ALA 73 OK 18 68 - 27 - 3018=3, 1.8/3010=3...(9) HG LEU 109 - H ALA 73 OK 15 57 - 27 - 3.0/3018=3, 3.0/3010=3...(12) HD3 LYS 88 - H GLN 89 OK 12 30 - 42 - 3.7/3423=7, 3.0/3434=6...(14) HD2 LYS 88 - H GLN 89 OK 12 30 - 42 - 3.7/3423=7, 3.0/3434=6...(14) QB ALA 73 - H GLU 110 OK 11 77 - 15 - 2328=2, 2.1/2321=2...(4) HB3 LEU 83 - H ALA 73 OK 11 68 - 16 - 3.1/8488=2, ~8494=2...(6) HB3 LYS 58 - H GLU 110 OK 10 100 - 10 - 3.0/7363=2, ~1761=1...(4) HG LEU 12 - H GLU 110 poor 9 82 - 11 - 2999/3.6=2, 3019/4.7=1...(4) HD2 LYS 88 - H GLU 110 poor 8 70 - 11 - 3.0/3445=2, 3.0/3434=2...(4) HD3 LYS 88 - H GLU 110 poor 8 70 - 11 - 3.0/3445=2, 3.0/3434=2...(4) HB3 LEU 83 - H GLN 89 poor 6 52 - 12 - 11175/4.4=4, 3397/3.6=2...(5) HB3 LYS 84 - H ALA 73 poor 6 36 - 18 - 2323/3.0=2, 4.0/6680=2...(7) HG LEU 36 - H GLU 110 lone 5 99 - 5 - 3006/4.2=1, 2998/3.6=1 HB3 LEU 83 - H GLU 110 lone 4 100 - 4 - HG13 ILE 77 - H GLN 89 lone 4 45 - 8 - 2.1/2462=2, 1.8/2446=1 HB3 LYS 84 - H GLU 110 lone 3 63 - 5 - HB3 LEU 109 - H GLN 89 lone 3 52 - 5 - HG LEU 36 - H ALA 73 lone 2 64 - 4 - QB ALA 62 - H ALA 73 lone 2 56 - 4 - 1952/3.6=1 HG LEU 12 - H GLN 89 lone 2 37 - 7 - HB3 LYS 84 - H GLN 89 lone 2 27 - 9 - 3397/3.6=2, 3409/4.4=1 QB ALA 62 - H GLU 110 lone 2 91 - 2 - QB ALA 62 - H GLN 89 lone 2 42 - 5 - 1954/4.6=1 HG LEU 109 - H GLN 89 lone 2 43 - 4 - HG3 ARG 44 - H GLU 110 lone 2 96 - 2 - HB3 LYS 58 - H ALA 73 lone 2 68 - 3 - HG2 ARG 44 - H GLU 110 lone 2 94 - 2 - HD3 LYS 88 - H ALA 73 lone 2 40 - 4 - HD2 LYS 88 - H ALA 73 lone 2 40 - 4 - HB2 ARG 66 - H GLU 110 lone 1 70 - 2 - HG3 ARG 44 - H GLN 89 lone 1 46 - 3 - HG2 ARG 44 - H GLN 89 lone 1 45 - 3 - HB3 LYS 58 - H GLN 89 lone 1 52 - 2 - QB ALA 73 - H GLN 89 lone 1 34 - 3 - HB2 ARG 66 - H GLN 89 lone 1 30 - 3 - HB2 ARG 66 - H ALA 73 lone 1 40 - 2 - HG LEU 36 - H GLN 89 lone 1 49 - 1 - HG3 ARG 44 - H ALA 73 lone 0 61 - 1 - HG2 ARG 44 - H ALA 73 lone 0 59 - 1 - Peak 7360 from nnoeabs.peaks (1.53, 8.36, 120.67 ppm; 3.32 A): 4 out of 39 assignments used, quality = 0.93: QB ALA 73 + H ALA 73 OK 65 65 - 100 - 2.9=100 HB3 LEU 109 + H GLU 110 OK 57 92 - 63 - 4.2=49, 3.0/3002=13...(7) HG LEU 12 + H ALA 73 OK 31 66 - 48 - 2.1/8080=9, ~8490=6...(17) * HG LEU 109 + H GLU 110 OK 30 100 - 30 - 3.7/3002=11, 3007/4.2=6...(6) HD3 LYS 88 - H GLN 89 OK 21 48 - 44 - 3.7/3423=7, 3.0/3434=6...(15) HD2 LYS 88 - H GLN 89 OK 21 48 - 44 - 3.7/3423=7, 3.0/3434=6...(15) HG LEU 109 - H ALA 73 OK 19 68 - 29 - 3.0/3018=3, 2323/3.0=3...(12) QB ALA 73 - H GLU 110 OK 17 99 - 17 - 2328=3, 2.1/2321=2...(5) HB3 LEU 109 - H ALA 73 OK 16 57 - 28 - 1.8/3010=3, 3018=3...(9) HG13 ILE 77 - H GLU 110 OK 13 61 - 22 - 2.1/2462=4, 3.0/2430=4...(8) HG LEU 12 - H GLU 110 OK 12 100 - 12 - 2999/3.6=2, 3019/4.7=2...(4) HG13 ILE 77 - H ALA 73 OK 12 34 - 36 - 2.1/2462=5, ~9978=5...(12) HD2 LYS 88 - H GLU 110 OK 12 97 - 12 - 3.0/3445=2, 3.0/3434=2...(5) HD3 LYS 88 - H GLU 110 OK 12 97 - 12 - 3.0/3445=2, 3.0/3434=2...(5) HB3 LYS 84 - H ALA 73 OK 12 60 - 20 - 3228/3.0=3, 4.0/6680=2...(7) HB3 LYS 58 - H GLU 110 lone 9 94 - 10 - 3.0/7363=2, ~1761=1, 1772/2.9=1 HB3 LEU 83 - H ALA 73 poor 9 55 - 17 - 3.1/8488=2, ~8494=2...(6) HB3 LYS 84 - H GLU 110 lone 6 95 - 6 - HB3 LEU 83 - H GLN 89 poor 6 42 - 14 - 11175/4.4=4, 3397/3.6=2...(6) HB3 LYS 84 - H GLN 89 poor 5 46 - 11 - 3397/3.6=3, 3409/4.4=2...(4) HG LEU 12 - H GLN 89 lone 4 51 - 8 - 3409/4.4=1, 3398/3.6=1 HG LEU 36 - H GLU 110 lone 4 75 - 5 - 3006/4.2=1, 2998/3.6=1 HB3 LEU 83 - H GLU 110 lone 4 90 - 4 - HD3 LYS 88 - H ALA 73 lone 3 62 - 5 - HD2 LYS 88 - H ALA 73 lone 3 62 - 5 - HG LEU 109 - H GLN 89 lone 3 52 - 5 - HB3 LEU 109 - H GLN 89 lone 2 43 - 5 - HG13 ILE 77 - H GLN 89 lone 2 26 - 7 - 2.1/2462=2, 1.8/2446=1 QB ALA 73 - H GLN 89 lone 2 50 - 4 - HB3 LYS 58 - H ALA 73 lone 2 59 - 3 - HG LEU 36 - H ALA 73 lone 2 44 - 4 - HB3 LYS 58 - H GLN 89 lone 1 45 - 3 - HG3 ARG 44 - H GLU 110 lone 1 65 - 2 - HG2 ARG 44 - H GLU 110 lone 1 61 - 2 - HG3 ARG 44 - H GLN 89 lone 1 28 - 3 - HG2 ARG 44 - H GLN 89 lone 1 26 - 3 - HG LEU 36 - H GLN 89 lone 0 33 - 1 - HG3 ARG 44 - H ALA 73 lone 0 37 - 1 - HG2 ARG 44 - H ALA 73 lone 0 34 - 1 - Peak 7361 from nnoeabs.peaks (0.75, 8.36, 120.67 ppm; 4.17 A): 11 out of 33 assignments used, quality = 0.94: * QD2 LEU 109 + H GLU 110 OK 48 100 - 48 - 3028/3.6=19, 3029/4.2=14...(6) QD2 LEU 109 + H ALA 73 OK 27 68 - 40 - 10495/3.0=5, 2.1/3042=5...(14) QD1 ILE 11 + H ALA 73 OK 23 64 - 36 - 2.9/8736=8, 8493/2.9=5...(11) QD1 ILE 23 + H ALA 73 OK 22 68 - 33 - 8493/2.9=5, 8919/3.0=5...(12) QG2 VAL 69 + H ALA 73 OK 22 51 - 43 - 8449/2.9=9, 3.2/9789=9...(12) QG1 VAL 29 + H GLU 110 OK 20 100 - 20 - 3000/3.6=3, 3016/4.2=3...(7) QD1 ILE 11 + H GLU 110 OK 18 98 - 18 - 2.9/8736=4, 3008/4.2=3...(4) HG2 LYS 52 + H ALA 73 OK 16 33 - 49 - 8493/2.9=6, 1.8/1549=5...(15) QG2 VAL 29 + H GLU 110 OK 14 79 - 17 - 3000/3.6=2, 3016/4.2=2...(7) QG1 VAL 29 + H ALA 73 OK 13 68 - 20 - 8493/2.9=3, 10495/3.0=2...(6) QD1 ILE 23 + H GLU 110 OK 13 100 - 13 - 3008/4.2=2, 3016/4.2=2...(4) QG2 VAL 69 - H GLU 110 lone 8 85 - 10 - HG2 LYS 52 - H GLU 110 poor 8 59 - 13 - 1.8/1549=1, 2.9/1571=1...(5) HB3 LEU 55 - H ALA 73 poor 7 61 - 12 - 8493/2.9=2, 4.0/6694=2 QG2 VAL 29 - H ALA 73 poor 7 46 - 15 - 3.2/2876=2, ~10494=2...(6) QD2 LEU 36 - H GLU 110 poor 7 65 - 10 - 3016/4.2=2, 3008/4.2=2...(4) QG2 ILE 90 - H ALA 73 poor 7 49 - 14 - 3.2/9486=2, 8493/2.9=2...(6) QG2 ILE 28 - H ALA 73 poor 7 47 - 14 - 8493/2.9=2, 10495/3.0=2 QD1 ILE 23 - H GLN 89 poor 7 52 - 12 - 643/4.6=3, 647/4.4=2...(4) QG2 ILE 28 - H GLU 110 lone 6 81 - 7 - 3000/3.6=1, 3.2/7357=1...(4) HB3 LEU 55 - H GLU 110 lone 6 96 - 6 - 4.0/7107=1 QG2 ILE 90 - H GLN 89 poor 5 37 - 13 - 3549/4.6=5, 3.2/9486=3 QG2 ILE 90 - H GLU 110 lone 4 82 - 5 - 3.2/9486=1 QD2 LEU 36 - H ALA 73 lone 3 37 - 9 - 8493/2.9=1 QD2 LEU 109 - H GLN 89 lone 3 52 - 6 - QD1 ILE 11 - H GLN 89 lone 3 49 - 5 - 643/4.6=2 QG2 VAL 69 - H GLN 89 lone 2 39 - 5 - QG2 ILE 28 - H GLN 89 lone 2 36 - 6 - 7611/4.6=1 HB3 LEU 55 - H GLN 89 lone 1 47 - 3 - QG1 VAL 29 - H GLN 89 lone 1 52 - 3 - QD2 LEU 36 - H GLN 89 lone 1 28 - 5 - 7611/4.6=1 HG2 LYS 52 - H GLN 89 lone 1 25 - 5 - 10320/4.4=1 QG2 VAL 29 - H GLN 89 lone 1 35 - 1 - Peak 7362 from nnoeabs.peaks (0.84, 8.36, 120.67 ppm; 4.01 A): 7 out of 48 assignments used, quality = 0.92: * QD1 LEU 109 + H GLU 110 OK 46 100 - 46 - 4.0/3002=14, 3037/4.2=14...(7) QD1 LEU 12 + H ALA 73 OK 43 67 - 64 - 2.1/8080=12, ~8490=10...(19) QG2 VAL 102 + H ALA 73 OK 28 68 - 41 - 2.1/2888=7, 2894=6...(15) QD1 LEU 109 + H ALA 73 OK 26 68 - 38 - 3042=5, 3.1/3018=4...(15) QG2 ILE 11 + H ALA 73 OK 24 65 - 37 - 8736=11, 8050/4.6=2...(12) QD2 LEU 17 + H ALA 73 OK 20 68 - 29 - 2894=4, 10711/3.0=3...(15) QG2 VAL 102 + H GLU 110 OK 19 100 - 19 - 2.1/2888=3, 2894=3...(7) QD1 LEU 12 - H GLU 110 OK 19 100 - 19 - 3017/4.2=3, 3009/4.2=3...(7) QG2 ILE 11 - H GLU 110 OK 19 99 - 19 - 8736=6, 8061/3.6=3...(5) QD1 LEU 51 - H ALA 73 OK 18 61 - 30 - ~8495=5, 2.1/10421=4...(11) HB2 LYS 84 - H ALA 73 OK 18 67 - 27 - 8492/2.9=3, ~3228=3...(9) QD1 LEU 17 - H ALA 73 OK 17 67 - 25 - 2.1/2894=3, 8489/3.0=2...(12) QD1 LEU 51 - H GLU 110 OK 14 96 - 15 - 3009/4.2=3, 3017/4.2=3...(5) HD2 LYS 98 - H ALA 73 OK 14 50 - 27 - 2737/3.0=3, ~9904=3...(11) QG1 VAL 6 - H GLU 110 OK 12 100 - 12 - 3.2/7363=2, 4.0/7368=1, 64/4.7=1 QG2 VAL 6 - H GLU 110 OK 12 100 - 12 - 3.2/7363=2, 4.0/7368=1, 64/4.7=1 QG2 VAL 25 - H ALA 73 OK 11 67 - 16 - ~8953=2, 8492/2.9=1...(6) HB2 LYS 84 - H GLU 110 OK 10 100 - 10 - 3017/4.2=2, 3009/4.2=2...(4) HG LEU 15 - H ALA 73 poor 9 68 - 13 - 8492/2.9=1, 8489/3.0=1, ~8830=1 QG1 VAL 103 - H GLU 110 poor 9 77 - 11 - 2.1/2900=2, 2.1/2910=2...(4) QG1 VAL 6 - H ALA 73 poor 9 68 - 12 - 9861/3.6=1, 2905=1, 2.1/2905=1 QG2 VAL 6 - H ALA 73 poor 8 67 - 12 - 9861/3.6=1, 2.1/2905=1 QG2 ILE 23 - H ALA 73 poor 8 34 - 23 - 11154=3, 8492/2.9=3...(10) QD2 LEU 17 - H GLU 110 lone 8 100 - 7 - QD1 LEU 17 - H GLU 110 lone 6 100 - 6 - QG2 VAL 25 - H GLU 110 lone 6 100 - 6 - QG1 VAL 103 - H ALA 73 poor 6 45 - 13 - 2.1/2900=2, 2.1/2910=2...(4) QD1 ILE 67 - H GLU 110 lone 5 57 - 9 - 2134/3.6=2, 10469/5.0=1 QD1 LEU 12 - H GLN 89 lone 5 52 - 9 - 668/4.4=2, 10321/4.4=1 HB2 LYS 84 - H GLN 89 lone 4 52 - 8 - 668/4.4=2 QG2 VAL 25 - H GLN 89 lone 4 51 - 8 - 2.1/3423=2, 668/4.4=1 QG2 ILE 23 - H GLU 110 lone 3 61 - 5 - HG LEU 15 - H GLU 110 lone 3 100 - 3 - QD1 LEU 109 - H GLN 89 lone 3 52 - 5 - HD2 LYS 98 - H GLU 110 lone 3 84 - 3 - QD2 LEU 17 - H GLN 89 lone 2 52 - 4 - QD1 ILE 67 - H ALA 73 lone 2 32 - 6 - 10468/9902=1, 8492/2.9=1 QD1 LEU 17 - H GLN 89 lone 2 52 - 4 - QG2 ILE 11 - H GLN 89 lone 2 50 - 3 - QG2 ILE 23 - H GLN 89 lone 2 26 - 6 - 619/4.6=1, 3.2/3434=1 QG2 VAL 102 - H GLN 89 lone 2 52 - 3 - HG LEU 15 - H GLN 89 lone 1 52 - 2 - QD1 LEU 51 - H GLN 89 lone 1 46 - 2 - QD1 ILE 67 - H GLN 89 lone 1 24 - 3 - HD2 LYS 98 - H GLN 89 lone 1 38 - 2 - QG1 VAL 6 - H GLN 89 lone 1 52 - 1 - QG2 VAL 6 - H GLN 89 lone 1 52 - 1 - QG1 VAL 103 - H GLN 89 lone 0 34 - 1 - Peak 7363 from nnoeabs.peaks (4.13, 8.36, 120.67 ppm; 3.75 A): 1 out of 12 assignments used, quality = 1.00: * HA GLU 110 + H GLU 110 OK 100 100 - 100 - 2.9=100 HA ASP 53 - H GLU 110 OK 27 85 - 32 - 3051/3.6=5, 3058/3.6=5...(14) HA LYS 58 - H GLU 110 OK 16 92 - 17 - 3051/3.6=2, 3058/3.6=2...(10) HA GLU 110 - H ALA 73 OK 11 68 - 16 - 3043=3, 4.8/3002=2...(6) HA VAL 6 - H GLU 110 poor 9 81 - 11 - 3.0/7368=1, 46/4.7=1...(4) HA GLU 110 - H GLN 89 lone 5 52 - 9 - 3043=1, 3.0/3057=1, 3.0/3050=1 HA ASP 53 - H ALA 73 lone 4 51 - 8 - 3.6/6680=1, ~2328=1...(5) HA VAL 6 - H ALA 73 lone 3 47 - 7 - HA LYS 58 - H ALA 73 lone 2 57 - 3 - HA LYS 58 - H GLN 89 lone 1 43 - 2 - 1756/4.4=1 HA ASP 53 - H GLN 89 lone 1 39 - 1 - HA VAL 6 - H GLN 89 lone 0 36 - 1 - Peak 7364 from nnoeabs.peaks (1.89, 8.36, 120.67 ppm; 3.52 A): 1 out of 33 assignments used, quality = 0.96: * HB2 GLU 110 + H GLU 110 OK 96 100 - 96 - 3.6=90, 1.8/3057=15...(12) HG3 GLU 56 - H GLU 110 OK 26 100 - 26 - 9529/2.9=6, 1736/3.6=5...(11) HB2 GLN 89 - H GLN 89 OK 25 32 - 79 - 4.0=68, 1.8/3508=19...(9) HG3 PRO 35 - H GLU 110 OK 25 99 - 25 - 3045/2.9=5, 3059/3.6=4...(8) HB2 GLU 56 - H GLU 110 OK 24 92 - 26 - 1710/2.9=6, ~1718=4...(10) HB3 LEU 12 - H ALA 73 OK 20 47 - 42 - 3.1/8080=8, ~8490=5...(19) HB VAL 103 - H GLU 110 lone 8 91 - 9 - 2900=2, 2.1/2910=1, 3.0/2895=1 HB3 LEU 12 - H GLU 110 lone 8 81 - 9 - 3.1/8080=1, 11268/3.6=1 HB3 GLN 96 - H GLN 89 poor 8 45 - 17 - 3492/2.9=2, 3510/4.0=2...(7) HB2 GLU 110 - H ALA 73 poor 7 68 - 11 - 3050=2, 3.0/7363=2...(5) HB2 LEU 17 - H ALA 73 poor 6 42 - 14 - 3.1/2894=2, 10856=1...(4) HB2 GLN 89 - H GLU 110 lone 5 73 - 7 - 1.8/3508=2, 3499=1, 3.0/3490=1 HB VAL 103 - H ALA 73 lone 5 56 - 9 - 2900=2, 2.1/2910=2...(4) HB2 GLU 110 - H GLN 89 lone 4 52 - 8 - 3050=2, 1.8/3057=1 HB3 GLN 96 - H GLU 110 lone 4 94 - 4 - HG3 PRO 43 - H GLU 110 lone 3 73 - 4 - HG3 PRO 43 - H ALA 73 lone 3 42 - 7 - HB2 LEU 17 - H GLU 110 lone 3 73 - 4 - HB3 ARG 44 - H GLU 110 lone 2 100 - 2 - HB3 GLN 96 - H ALA 73 lone 2 59 - 4 - HB3 ARG 44 - H GLN 89 lone 2 51 - 4 - HB3 LEU 12 - H GLN 89 lone 2 36 - 5 - HB2 GLU 56 - H ALA 73 lone 1 57 - 2 - HG3 GLU 56 - H ALA 73 lone 1 67 - 2 - HG3 PRO 35 - H ALA 73 lone 1 65 - 2 - HB2 GLN 89 - H ALA 73 lone 1 42 - 2 - HB2 LEU 17 - H GLN 89 lone 1 32 - 2 - HG3 GLU 56 - H GLN 89 lone 1 52 - 1 - HB3 ARG 44 - H ALA 73 lone 1 67 - 1 - HG3 PRO 35 - H GLN 89 lone 1 50 - 1 - HB2 GLU 56 - H GLN 89 lone 1 43 - 1 - HB VAL 103 - H GLN 89 lone 0 42 - 1 - HG3 PRO 43 - H GLN 89 lone 0 32 - 1 - Peak 7365 from nnoeabs.peaks (1.83, 8.36, 120.67 ppm; 3.34 A): 2 out of 27 assignments used, quality = 0.93: * HB3 GLU 110 + H GLU 110 OK 89 100 - 89 - 3.6=78, 3046/2.9=14...(10) HB VAL 76 + H ALA 73 OK 33 60 - 55 - 2399/3.0=9, 2405=8...(19) HB2 GLN 89 - H GLN 89 OK 25 34 - 74 - 4.0=58, 1.8/3508=17...(12) HB3 GLU 56 - H GLU 110 OK 23 100 - 24 - 1718/2.9=6, ~1710=4...(9) HB3 LEU 12 - H ALA 73 OK 16 40 - 40 - 3.1/8080=7, 2326/3.0=6...(17) HB3 GLN 86 - H GLU 110 OK 13 100 - 13 - 3058/2.9=3, 3057=3...(5) HB VAL 76 - H GLU 110 OK 13 95 - 13 - 2405=3, 2.1/2411=2...(5) HB3 GLN 86 - H GLN 89 OK 11 52 - 21 - 10087/4.4=3, 10068/4.6=3...(5) HB VAL 29 - H GLU 110 lone 8 96 - 9 - 2.1/7361=1, 3.0/7357=1 HB3 GLN 86 - H ALA 73 poor 7 67 - 11 - 3057=2, 2326/3.0=2...(4) HB3 GLU 110 - H ALA 73 poor 7 68 - 11 - 1.8/3050=2, 3057=2...(6) HB VAL 76 - H GLN 89 poor 6 46 - 14 - 2405=3, 2.1/2411=1...(6) HB ILE 67 - H GLU 110 lone 6 95 - 7 - 3053/3.6=1, 3046/2.9=1...(4) HB3 GLU 110 - H GLN 89 poor 6 52 - 11 - 3057=2, 10087/4.4=1...(5) HB3 LEU 12 - H GLU 110 lone 6 70 - 9 - 3.1/8080=1 HB2 LEU 17 - H ALA 73 poor 6 45 - 13 - 2326/3.0=2, 3.1/2894=2, 10856=1 HB2 GLN 89 - H GLU 110 lone 6 77 - 7 - 1.8/3508=1, 3499=1, 3.0/3490=1 HB VAL 29 - H ALA 73 lone 5 61 - 8 - 3.0/2876=1 HB2 LEU 17 - H GLU 110 lone 3 77 - 4 - HB3 LEU 12 - H GLN 89 lone 3 30 - 9 - 10077/4.4=2, 10087/4.4=1 HB ILE 67 - H ALA 73 lone 2 60 - 4 - HB ILE 67 - H GLN 89 lone 2 46 - 4 - 10087/4.4=1 HB3 GLU 56 - H ALA 73 lone 2 67 - 2 - HB3 GLU 56 - H GLN 89 lone 1 52 - 3 - HB2 LEU 17 - H GLN 89 lone 1 34 - 4 - HB2 GLN 89 - H ALA 73 lone 1 45 - 2 - HB VAL 29 - H GLN 89 lone 1 47 - 1 - Peak 7366 from nnoeabs.peaks (2.17, 8.36, 120.67 ppm; 3.96 A): 2 out of 33 assignments used, quality = 0.91: * HG2 GLU 110 + H GLU 110 OK 87 100 - 87 - 5.0=48, 3065/2.9=25...(9) HB2 PRO 35 + H GLU 110 OK 30 94 - 32 - 3054/3.6=7, 3061/3.6=5...(9) HG3 GLU 63 - H GLU 110 OK 18 100 - 18 - 8399/3.6=4, 3047/2.9=3...(7) HG2 GLU 63 - H GLU 110 OK 18 99 - 18 - 8399/3.6=4, 3047/2.9=3...(7) HB VAL 102 - H ALA 73 OK 15 52 - 28 - 2.1/2888=6, 2.1/2894=5...(10) HB VAL 102 - H GLU 110 OK 11 87 - 12 - 2.1/2888=3, 3.0/7357=2...(4) HG3 GLN 27 - H GLU 110 lone 9 93 - 10 - 1.8/7367=2, 3047/2.9=1...(5) HG2 GLU 110 - H ALA 73 poor 8 68 - 12 - 3064=3, 1.8/3071=2...(5) HB3 GLU 94 - H ALA 73 poor 7 61 - 12 - 1.8/2292=3, 9486=2, 3.0/7022=2 HG2 GLU 94 - H ALA 73 poor 7 58 - 12 - 3.0/2292=2, 3.0/9486=2 HB3 GLU 54 - H GLU 110 lone 6 90 - 7 - 9486=2, 4.0/6680=1 HB3 GLU 54 - H ALA 73 poor 6 55 - 11 - 9486=2, 4.0/6680=1...(4) HB3 GLU 94 - H GLU 110 lone 5 96 - 5 - 9486=1 HG12 ILE 90 - H ALA 73 poor 5 45 - 11 - 9486=2, 1.8/2292=1, 3.2/11154=1 HG3 GLN 96 - H GLN 89 poor 5 29 - 17 - 1.8/3517=2, 2672/4.0=2...(8) HG2 GLU 94 - H GLU 110 lone 4 93 - 5 - 3.0/9486=1 HG2 GLU 110 - H GLN 89 lone 4 52 - 8 - 3064=2, 1.8/3071=1...(4) HG12 ILE 90 - H GLN 89 poor 4 34 - 11 - 3556/4.6=4, 9486=3 HG3 GLN 27 - H ALA 73 lone 4 58 - 6 - 3.5/9894=1 HG3 GLN 96 - H GLU 110 lone 4 68 - 5 - HG3 GLU 63 - H GLN 89 lone 3 51 - 7 - 1986/4.6=2 HG2 GLU 63 - H GLN 89 lone 3 51 - 7 - 1986/4.6=2 HG2 GLU 94 - H GLN 89 lone 3 44 - 7 - 7612/4.6=2, 3.0/9486=2 HB3 GLU 94 - H GLN 89 lone 3 47 - 7 - 9486=2, 3556/4.6=1 HG12 ILE 90 - H GLU 110 lone 3 77 - 4 - 9486=1 HB3 GLU 54 - H GLN 89 lone 2 42 - 6 - 9486=2 HG3 GLN 96 - H ALA 73 lone 2 38 - 6 - HG3 GLU 63 - H ALA 73 lone 2 66 - 3 - HG2 GLU 63 - H ALA 73 lone 2 66 - 3 - HB2 PRO 35 - H ALA 73 lone 1 59 - 2 - HB2 PRO 35 - H GLN 89 lone 1 45 - 1 - HG3 GLN 27 - H GLN 89 lone 1 44 - 1 - HB VAL 102 - H GLN 89 lone 1 40 - 1 - Peak 7367 from nnoeabs.peaks (2.09, 8.36, 120.67 ppm; 4.21 A): 2 out of 15 assignments used, quality = 0.93: * HG3 GLU 110 + H GLU 110 OK 91 100 - 91 - 5.0=58, 3072/2.9=28...(9) HG2 PRO 35 + H GLU 110 OK 28 77 - 37 - 3055/3.6=9, 3048/2.9=7...(9) HB2 GLU 63 - H GLU 110 OK 20 100 - 20 - 3048/2.9=4, 3062/3.6=4...(7) HG2 GLN 27 - H GLU 110 OK 10 91 - 11 - 3048/2.9=2, 3055/3.6=2...(5) HG3 GLU 110 - H ALA 73 poor 9 68 - 13 - 3071=3, 1.8/3064=3...(5) HG3 GLU 110 - H GLN 89 lone 5 52 - 9 - 3071=2, 1.8/3064=1...(4) HB2 GLU 63 - H GLN 89 lone 4 52 - 8 - 1965/4.6=3, 9677/4.4=1 HB2 GLN 49 - H ALA 73 lone 3 41 - 8 - 3.0/8317=2, 4.5/9363=2 HG2 GLN 27 - H ALA 73 lone 3 56 - 6 - 3.5/9894=1 HB2 GLN 49 - H GLU 110 lone 3 71 - 4 - HB2 GLU 63 - H ALA 73 lone 3 67 - 4 - 9672/3.6=2 HB2 GLN 49 - H GLN 89 lone 2 31 - 8 - 1364/4.6=3 HG2 PRO 35 - H ALA 73 lone 1 45 - 2 - HG2 GLN 27 - H GLN 89 lone 1 42 - 2 - HG2 PRO 35 - H GLN 89 lone 1 34 - 2 - Peak 7368 from nnoeabs.peaks (8.13, 8.36, 120.67 ppm; 4.50 A): 2 out of 21 assignments used, quality = 1.00: H LEU 109 + H GLU 110 OK 95 99 - 95 - 4.7=91, 3.0/3002=22...(9) * H HIS 111 + H GLU 110 OK 95 100 - 95 - 4.6=92, 4.7/3057=12...(6) H LEU 70 - H ALA 73 OK 21 33 - 65 - ~2327=15, ~2203=13...(13) H LEU 109 - H ALA 73 OK 19 66 - 30 - 3.0/3002=5, 4.0/3018=5...(10) H VAL 6 - H GLU 110 OK 18 100 - 18 - 3049/2.9=2, 2995/3.6=2...(7) H PHE 79 - H GLU 110 OK 11 85 - 13 - 4.6/7107=3, 7136=2...(4) H VAL 6 - H ALA 73 poor 10 66 - 15 - 6028/3.6=3, 6031/4.6=2, 7136=1 H PHE 79 - H ALA 73 poor 9 51 - 19 - 7136=3, 4.6/7107=2...(6) H LEU 70 - H GLU 110 poor 7 59 - 12 - 3.0/2202=2, 4.6/6972=2 H HIS 111 - H ALA 73 lone 5 68 - 8 - 3.6/7363=2, 4.7/3050=2 H PHE 10 - H ALA 73 poor 4 33 - 13 - 9897/2.9=2, 6988/4.6=2...(4) H LEU 109 - H GLN 89 lone 3 51 - 6 - 3.0/3002=1 HE3 TRP 42 - H GLU 110 lone 3 79 - 4 - HE3 TRP 42 - H ALA 73 lone 2 46 - 5 - H HIS 111 - H GLN 89 lone 2 52 - 4 - 4.7/3057=1 H PHE 10 - H GLU 110 lone 2 59 - 4 - H PHE 79 - H GLN 89 lone 1 39 - 3 - H LEU 70 - H GLN 89 lone 1 25 - 3 - H VAL 6 - H GLN 89 lone 1 51 - 2 - HE3 TRP 42 - H GLN 89 lone 1 35 - 1 - H PHE 10 - H GLN 89 lone 0 25 - 2 - Peak 7369 from nnoeabs.peaks (8.13, 8.13, 119.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 111 + H HIS 111 OK 100 100 - 100 Peak 7371 from nnoeabs.peaks (4.13, 8.13, 119.55 ppm; 4.76 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 110 + H HIS 111 OK 100 100 - 100 - 3.6=100 HA ASP 53 - H HIS 111 OK 15 85 - 18 - 3051/4.7=6, 3058/4.7=5...(4) HA VAL 6 - H HIS 111 lone 8 81 - 10 - 46=2, 7363/4.6=2...(5) HA LYS 58 - H HIS 111 lone 8 92 - 8 - 7363/4.6=3, 3051/4.7=2 Peak 7378 from nnoeabs.peaks (2.95, 8.13, 119.55 ppm; 5.41 A): 1 out of 11 assignments used, quality = 1.00: * HB3 HIS 111 + H HIS 111 OK 100 100 - 100 - 3.9=100 HB2 ASN 71 - H HIS 111 lone 2 100 - 2 - HE2 LYS 52 - H HIS 111 lone 2 100 - 2 - HB3 ASP 82 - H HIS 111 lone 2 99 - 2 - HE2 LYS 31 - H HIS 111 lone 2 100 - 2 - HE3 LYS 31 - H HIS 111 lone 2 100 - 2 - HD2 ARG 44 - H HIS 111 lone 2 92 - 2 - HD3 ARG 44 - H HIS 111 lone 2 91 - 2 - HB3 PHE 104 - H HIS 111 lone 2 98 - 2 - HB2 PHE 104 - H HIS 111 lone 2 96 - 2 - HB2 TRP 60 - H HIS 111 lone 2 95 - 2 - Peak 7416 from nnoeabs.peaks (7.87, 7.87, 125.86 ppm; diagonal): 1 out of 1 assignment used, quality = 0.86: H ALA 47 + H ALA 47 OK 86 86 - 100 Peak 7418 from nnoeabs.peaks (4.53, 7.87, 125.86 ppm; 2.79 A): 0 out of 11 assignments used, low quality = 0.34: HA ALA 45 - H ALA 47 OK 19 84 - 22 - 1317/4.6=7, 2.1/8301=6...(5) HA GLN 19 - H ALA 47 OK 19 64 - 29 - 3142=26, 3.6/9264=2 HA ASP 18 - H ALA 47 lone 6 64 - 9 - 4.7/3142=7 HA ASP 65 - H ALA 47 lone 4 74 - 5 - HA ASN 68 - H ALA 47 lone 4 81 - 4 - 3.0/6891=1 HA TRP 60 - H ALA 47 lone 3 82 - 3 - 3.0/7423=2 HA LYS 88 - H ALA 47 lone 1 67 - 2 - HA PRO 100 - H ALA 47 lone 1 70 - 2 - HA TYR 39 - H ALA 47 lone 1 89 - 1 - HA GLN 89 - H ALA 47 lone 0 74 - 1 - HA SER 4 - H ALA 47 lone 0 56 - 0 - Peak 7420 from nnoeabs.peaks (2.95, 7.87, 125.86 ppm; 3.07 A): 0 out of 11 assignments used, low quality = 0.00: HB2 ASN 71 - H ALA 47 poor 9 88 - 10 - 3141/3142=4, 1.8/7422=3 HE2 LYS 52 - H ALA 47 lone 8 88 - 9 - ~8305=2, 3.0/9427=1 HE2 LYS 31 - H ALA 47 lone 6 86 - 7 - 5.8/7421=2 HE3 LYS 31 - H ALA 47 lone 6 86 - 7 - 5.8/7421=2 HB2 TRP 60 - H ALA 47 lone 4 82 - 5 - 3141/3142=3, 3.0/7418=1 HB3 ASP 82 - H ALA 47 lone 4 86 - 5 - ~8307=1 HB3 PHE 104 - H ALA 47 lone 1 82 - 2 - HB2 PHE 104 - H ALA 47 lone 1 80 - 2 - HD2 ARG 44 - H ALA 47 lone 1 79 - 1 - HD3 ARG 44 - H ALA 47 lone 1 78 - 1 - HB3 HIS 111 - H ALA 47 lone 1 89 - 1 - Peak 7421 from nnoeabs.peaks (4.34, 7.87, 125.86 ppm; 3.31 A): 0 out of 5 assignments used, low quality = 0.00: HA THR 5 - H ALA 47 lone 6 89 - 7 - 3.6/9263=2, 33/2.9=1 HA LYS 31 - H ALA 47 lone 5 69 - 7 - 827/2.9=1, 5.8/7420=1 HA ASN 85 - H ALA 47 lone 3 74 - 5 - 3307/4.6=1, ~9284=1 HA GLN 86 - H ALA 47 lone 1 64 - 2 - HA ALA 3 - H ALA 47 lone 1 89 - 1 - Peak 7422 from nnoeabs.peaks (3.07, 7.87, 125.86 ppm; 3.73 A): 0 out of 4 assignments used, low quality = 0.34: HB2 HIS 7 - H ALA 47 OK 20 64 - 31 - 3157=15, 1.8/3157=13...(5) HB3 HIS 7 - H ALA 47 OK 18 59 - 30 - 1.8/3157=14, 3157=14...(4) HB3 ASN 71 - H ALA 47 poor 6 52 - 12 - 1.8/7420=9 HB3 ASN 87 - H ALA 47 lone 1 56 - 3 - Peak 7423 from nnoeabs.peaks (2.95, 7.87, 125.86 ppm; 3.18 A): 0 out of 11 assignments used, low quality = 0.00: HB2 ASN 71 - H ALA 47 poor 9 86 - 11 - 3141/3142=4, 1.8/7422=4 HE2 LYS 52 - H ALA 47 lone 8 86 - 10 - ~8305=2, 3.0/9427=1 HE2 LYS 31 - H ALA 47 lone 6 84 - 8 - 5.8/7421=2 HE3 LYS 31 - H ALA 47 lone 6 84 - 8 - 5.8/7421=2 HB2 TRP 60 - H ALA 47 lone 5 85 - 5 - 3141/3142=3, 3.0/7418=1 HB3 ASP 82 - H ALA 47 lone 4 83 - 5 - ~8307=1 HB3 PHE 104 - H ALA 47 lone 1 78 - 2 - HB2 PHE 104 - H ALA 47 lone 1 76 - 2 - HD2 ARG 44 - H ALA 47 lone 1 83 - 1 - HD3 ARG 44 - H ALA 47 lone 1 82 - 1 - HB3 HIS 111 - H ALA 47 lone 1 88 - 1 - Peak 7447 from nnoeabs.peaks (7.66, 7.66, 120.53 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * H LYS 84 + H LYS 84 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 76 76 - 100 H LEU 51 - H LEU 51 OK 25 25 - 100 Peak 7448 from nnoeabs.peaks (1.35, 7.66, 120.53 ppm; 3.84 A): 3 out of 30 assignments used, quality = 0.96: HG3 LYS 84 + H LYS 84 OK 69 87 - 79 - 5.1=44, 3.0/3227=13...(22) HD3 LYS 84 + H LYS 84 OK 67 92 - 73 - 6.2=24, 3.8/3227=11...(25) * HG LEU 83 + H LYS 84 OK 57 100 - 58 - 2.1/10590=13...(17) HG3 LYS 88 - H LYS 84 OK 36 77 - 47 - 10075/4.9=9, 10679/4.5=5...(19) HD3 LYS 58 - H LYS 84 OK 17 99 - 17 - 9565/3.6=4, 10544/4.2=2...(6) HG LEU 17 - H LYS 84 OK 11 73 - 15 - ~10711=2, 3212/2.9=2...(6) QB ALA 93 - H GLU 54 OK 11 47 - 24 - 2.1/2580=4, 2587=4...(9) HG LEU 83 - H GLU 54 OK 10 89 - 12 - 2.1/10590=2, 10592=2...(5) HD3 LYS 58 - H GLU 54 poor 9 86 - 11 - 1816/3.6=3, 5.0/6681=2 QB ALA 64 - H LYS 84 lone 9 87 - 10 - 8409/4.2=1, 10534/3.6=1 HG3 LYS 31 - H LYS 84 lone 8 93 - 8 - 10544/4.2=1, 10534/3.6=1 QB ALA 93 - H LYS 84 lone 5 59 - 9 - 4.9/2588=1, 2587=1...(4) HG3 LYS 84 - H GLU 54 lone 5 72 - 7 - 4.0/3205=1 HD3 LYS 84 - H GLU 54 lone 5 77 - 6 - HG LEU 17 - H GLU 54 lone 4 59 - 7 - 473/4.6=1 HG LEU 83 - H LEU 51 lone 4 49 - 9 - 10541/3.6=1, 2.1/10586=1 HD3 LYS 58 - H LEU 51 lone 4 46 - 9 - 9565/3.6=4, 1821/4.6=1 QB ALA 64 - H GLU 54 lone 4 72 - 5 - HG3 LYS 84 - H LEU 51 lone 4 37 - 10 - 4.0/3205=2, 3.0/3227=1 HG3 LYS 88 - H GLU 54 lone 3 62 - 5 - HD3 LYS 84 - H LEU 51 lone 3 40 - 8 - 3.8/3227=1 HG3 LYS 88 - H LEU 51 lone 3 31 - 8 - 3435/4.6=4 HG3 LYS 31 - H GLU 54 lone 2 78 - 3 - QB ALA 64 - H LEU 51 lone 1 37 - 4 - HG3 LYS 31 - H LEU 51 lone 1 41 - 3 - HG LEU 17 - H LEU 51 lone 1 29 - 4 - QB ALA 3 - H LYS 84 lone 1 70 - 1 - QB ALA 3 - H GLU 54 lone 0 56 - 1 - QB ALA 93 - H LEU 51 lone 0 23 - 1 - QB ALA 3 - H LEU 51 lone 0 27 - 1 - Peak 7449 from nnoeabs.peaks (0.56, 7.66, 120.53 ppm; 4.39 A): 2 out of 12 assignments used, quality = 0.97: * QD2 LEU 83 + H LYS 84 OK 94 100 - 94 - 4.9=70, 10536/3.6=19...(26) QD1 LEU 83 + H LYS 84 OK 53 59 - 90 - 4.9=70, 2.1/10590=15...(23) QD1 ILE 77 - H LYS 84 OK 27 88 - 31 - 10550/4.2=6, 10536/3.6=5...(5) QD2 LEU 83 - H GLU 54 OK 14 89 - 16 - 10590=3, 2.1/10592=2...(7) HB2 PRO 43 - H LYS 84 OK 13 91 - 14 - 10550/4.2=4, 10536/3.6=3...(4) QD2 LEU 83 - H LEU 51 poor 10 49 - 20 - 10594/4.6=6, 10579/3.6=3...(5) QD1 ILE 77 - H GLU 54 poor 9 73 - 12 - 2469/4.6=3, 11125/4.6=3 QD1 ILE 77 - H LEU 51 poor 7 38 - 18 - 2466/4.6=3, 2464/4.0=2...(7) QD1 LEU 83 - H GLU 54 poor 6 47 - 14 - 2.1/10592=2, 2.1/10590=2...(7) QD1 LEU 83 - H LEU 51 poor 2 23 - 10 - 10575/3.6=1, 3.8/10559=1 HB2 PRO 43 - H LEU 51 lone 2 39 - 5 - HB2 PRO 43 - H GLU 54 lone 2 76 - 2 - Peak 7450 from nnoeabs.peaks (0.60, 7.66, 120.53 ppm; 4.18 A): 2 out of 15 assignments used, quality = 0.94: * QD1 LEU 83 + H LYS 84 OK 87 100 - 87 - 4.9=61, 2.1/10590=14...(25) QD2 LEU 83 + H LYS 84 OK 51 59 - 86 - 4.9=61, 2.1/10586=12...(22) QD2 LEU 12 - H LYS 84 OK 28 84 - 34 - 8078/2.9=5, 2.1/7453=3...(14) QD1 ILE 77 - H LYS 84 OK 26 96 - 27 - 10553/4.2=4, 10551/4.2=4...(5) QD1 LEU 83 - H GLU 54 OK 13 89 - 15 - 2.1/10592=2, 2.1/10590=2...(7) HB2 PRO 43 - H LYS 84 OK 10 94 - 11 - 10553/4.2=2, 10551/4.2=2...(4) QD1 ILE 77 - H GLU 54 poor 9 81 - 12 - 2469/4.6=3, 11125/4.6=3 QD1 ILE 77 - H LEU 51 poor 7 43 - 17 - 2466/4.6=3, 2464/4.0=2...(6) QD1 LEU 83 - H LEU 51 poor 6 49 - 13 - 10586=2, 10575/3.6=2 QD2 LEU 83 - H GLU 54 poor 6 47 - 13 - 2.1/10592=2, 3.8/10559=2...(7) QD2 LEU 12 - H GLU 54 lone 6 69 - 8 - 8080/4.6=1 QD2 LEU 12 - H LEU 51 poor 4 35 - 11 - 231/4.6=2, ~1483=1, 2.1/1482=1 QD2 LEU 83 - H LEU 51 poor 3 23 - 14 - 10594/4.6=3, 10579/3.6=2...(4) HB2 PRO 43 - H LEU 51 lone 2 42 - 4 - HB2 PRO 43 - H GLU 54 lone 2 79 - 2 - Peak 7451 from nnoeabs.peaks (3.81, 7.66, 120.53 ppm; 3.37 A): 1 out of 33 assignments used, quality = 1.00: * HA LYS 84 + H LYS 84 OK 100 100 - 100 - 2.9=100 HB2 PHE 79 - H LYS 84 OK 33 96 - 35 - 2506=4, 2505/3.6=3...(18) HA ALA 73 - H LYS 84 OK 25 100 - 25 - 8490/4.9=3, 3228/4.0=2...(10) HA TRP 80 - H LYS 84 OK 21 70 - 30 - 10980/4.5=5, 10004/4.9=4...(7) HA LYS 98 - H LEU 51 OK 13 48 - 26 - 2691/4.6=3, ~10150=3...(11) HA LYS 98 - H LYS 84 OK 12 100 - 12 - HB3 TRP 16 - H LYS 84 OK 10 82 - 12 - 437=2 HA LYS 84 - H LEU 51 poor 9 49 - 18 - 10663/4.6=3, 3205=3...(5) HA LYS 84 - H GLU 54 lone 8 89 - 9 - 3205=2 HB2 SER 105 - H LYS 84 lone 7 100 - 7 - HB3 SER 105 - H LYS 84 lone 7 100 - 7 - HA ALA 73 - H GLU 54 lone 7 88 - 7 - 2321/4.6=1, 3.0/6680=1 HB2 PHE 79 - H LEU 51 poor 6 43 - 14 - 2506=2, 1.8/2515=2...(6) HA3 GLY 97 - H LYS 84 lone 4 63 - 6 - HA ALA 73 - H LEU 51 lone 4 48 - 8 - 8491/4.6=2 HA ARG 44 - H LYS 84 lone 4 65 - 5 - 1259/4.6=1 HA TRP 80 - H LEU 51 lone 3 27 - 9 - 2.9/7160=2, 2522/2.9=2...(4) HA3 GLY 32 - H LYS 84 lone 2 79 - 3 - HA LYS 98 - H GLU 54 lone 2 88 - 3 - HB3 TRP 16 - H LEU 51 lone 2 34 - 5 - HA TRP 80 - H GLU 54 lone 2 56 - 3 - HB2 PHE 79 - H GLU 54 lone 2 81 - 2 - HB2 SER 105 - H GLU 54 lone 2 88 - 2 - HB3 SER 105 - H GLU 54 lone 1 87 - 2 - HB2 SER 105 - H LEU 51 lone 1 48 - 2 - HB3 SER 105 - H LEU 51 lone 1 47 - 2 - HA3 GLY 97 - H GLU 54 lone 1 50 - 1 - HB3 TRP 16 - H GLU 54 lone 1 67 - 1 - HA3 GLY 32 - H LEU 51 lone 1 32 - 2 - HA3 GLY 97 - H LEU 51 lone 0 25 - 2 - HA ARG 44 - H LEU 51 lone 0 25 - 2 - HA3 GLY 32 - H GLU 54 lone 0 64 - 1 - HA ARG 44 - H GLU 54 lone 0 52 - 1 - Peak 7452 from nnoeabs.peaks (0.84, 7.66, 120.53 ppm; 3.39 A): 4 out of 48 assignments used, quality = 0.92: * HB2 LYS 84 + H LYS 84 OK 79 100 - 79 - 4.0=60, 1.8/3227=13...(18) QD1 LEU 109 + H LYS 84 OK 28 100 - 28 - 2.1/10739=8, 10740=8...(8) QD1 LEU 51 + H LEU 51 OK 28 41 - 67 - 4.6=41, 1483/2.9=10...(13) QD1 LEU 12 + H LYS 84 OK 23 99 - 23 - 2.1/7450=3, 3207/2.9=2...(8) QD2 LEU 17 - H LYS 84 OK 17 100 - 17 - 10711/2.9=2, 486/5.1=1...(4) HG LEU 15 - H LYS 84 OK 15 100 - 15 - 3207/2.9=2, ~8830=2...(5) QD1 LEU 17 - H LYS 84 OK 15 100 - 15 - 3207/2.9=2, ~10711=1...(4) QD1 LEU 51 - H LYS 84 OK 15 93 - 16 - 3.9/1447=3, 3207/2.9=1...(4) QG2 ILE 23 - H LYS 84 OK 14 68 - 21 - 8912/2.9=3, 4.0/7460=2...(11) HD2 LYS 98 - H LYS 84 OK 12 79 - 15 - 2737/2.9=2, ~2747=1, 1.8/10700=1 HD2 LYS 98 - H LEU 51 OK 11 32 - 35 - 1445/2.9=4, 1.8/10700=3...(16) QD1 LEU 109 - H GLU 54 OK 11 88 - 12 - 10740=4, 2.1/10739=3 QG2 ILE 11 - H GLU 54 poor 10 84 - 12 - 8344/5.2=2, 8346/5.2=2...(4) QD1 LEU 51 - H GLU 54 poor 9 78 - 12 - 3.9/1447=4, 8081/4.6=1 QD2 LEU 17 - H GLU 54 lone 9 88 - 10 - 8344/5.2=1, 489/4.6=1...(4) QD1 LEU 17 - H GLU 54 lone 8 89 - 10 - 8344/5.2=1, 8346/5.2=1 QG2 VAL 25 - H GLU 54 lone 8 86 - 10 - ~8339=2, 8344/5.2=2...(4) QG2 ILE 11 - H LYS 84 lone 8 98 - 8 - QG2 VAL 102 - H LYS 84 lone 7 100 - 7 - 10711/2.9=1 QG2 VAL 25 - H LYS 84 lone 7 99 - 7 - QG2 ILE 11 - H LEU 51 poor 7 45 - 16 - 165/4.6=3, 2.9/8907=2...(4) HB2 LYS 84 - H GLU 54 lone 7 89 - 7 - 3.0/3205=1 QD1 LEU 12 - H GLU 54 lone 6 87 - 7 - HG LEU 15 - H GLU 54 lone 6 88 - 7 - 11190/4.6=2 QD1 LEU 109 - H LEU 51 poor 6 48 - 12 - 3037/4.0=3, 1445/2.9=1...(6) HB2 LYS 84 - H LEU 51 poor 5 49 - 11 - 3.0/3205=2, 1.8/3227=1 QG1 VAL 6 - H GLU 54 lone 5 88 - 6 - QG2 VAL 6 - H GLU 54 lone 5 89 - 6 - QG2 VAL 25 - H LEU 51 poor 5 47 - 11 - ~10427=2, 1483/2.9=2...(4) QD1 LEU 12 - H LEU 51 poor 5 47 - 11 - 1483/2.9=1 QG2 VAL 102 - H GLU 54 lone 4 89 - 5 - QD1 ILE 67 - H LYS 84 lone 4 63 - 7 - 9750/3.6=1 HG LEU 15 - H LEU 51 lone 4 48 - 9 - 6643/4.6=1 QD2 LEU 17 - H LEU 51 lone 4 48 - 8 - 10303/4.6=1 QG2 VAL 102 - H LEU 51 lone 4 49 - 7 - 10303/4.6=2 QD1 LEU 17 - H LEU 51 lone 3 49 - 6 - QG1 VAL 103 - H GLU 54 lone 3 57 - 5 - 2.1/10222=1 QG1 VAL 6 - H LYS 84 lone 3 100 - 3 - QG2 VAL 6 - H LYS 84 lone 3 100 - 3 - QD1 ILE 67 - H GLU 54 lone 3 50 - 5 - 5.0/6690=2 QG1 VAL 6 - H LEU 51 lone 3 48 - 6 - 8673/4.0=1 QG2 VAL 6 - H LEU 51 lone 3 49 - 5 - 8673/4.0=1 HD2 LYS 98 - H GLU 54 lone 3 64 - 4 - QG1 VAL 103 - H LYS 84 lone 2 71 - 3 - QD1 ILE 67 - H LEU 51 lone 2 25 - 9 - 5.0/6887=2 QG2 ILE 23 - H GLU 54 lone 2 54 - 4 - 11154/4.6=1 QG2 ILE 23 - H LEU 51 lone 2 26 - 7 - 8140/4.6=2, 3.3/8907=2 QG1 VAL 103 - H LEU 51 lone 1 28 - 5 - Peak 7453 from nnoeabs.peaks (1.52, 7.66, 120.53 ppm; 3.20 A): 5 out of 33 assignments used, quality = 0.92: * HB3 LYS 84 + H LYS 84 OK 71 100 - 71 - 4.0=50, 4.7/7462=7...(18) HB3 LEU 83 + H LYS 84 OK 38 59 - 65 - 4.2=45, 3.1/10590=7...(16) HD3 LYS 88 + H LYS 84 OK 26 100 - 26 - 10085/4.9=4, 10066/3.6=2...(11) HD2 LYS 88 + H LYS 84 OK 26 100 - 26 - 10085/4.9=4, 10066/3.6=2...(11) QB ALA 73 + H LYS 84 OK 22 100 - 22 - 2329/2.9=4, 8494/4.9=3...(5) HG LEU 109 - H LYS 84 OK 21 95 - 22 - 2.1/10739=7, 2.1/10740=6...(5) HG LEU 12 - H LYS 84 OK 20 99 - 20 - 3208/2.9=2, 2.1/7450=2...(8) HB3 LEU 51 - H LEU 51 OK 19 27 - 68 - 4.0=52, 3.1/1474=5...(13) HB3 LEU 51 - H LYS 84 OK 12 70 - 17 - 4.2/6654=5, 3.0/1447=3 HB3 LEU 109 - H LYS 84 OK 12 63 - 18 - 3.1/10739=6, 3.1/10740=5...(4) QB ALA 73 - H GLU 54 lone 7 87 - 8 - 2328/4.6=1, 2.9/6680=1 HB3 LEU 51 - H GLU 54 poor 6 56 - 12 - 3.0/1447=5, 4.2/6654=5 HG LEU 109 - H GLU 54 lone 6 80 - 7 - 2.1/10740=3, 2.1/10739=2 QB ALA 73 - H LEU 51 poor 6 47 - 12 - 8495/4.6=3, 8496/9839=2 HB3 LYS 58 - H LYS 84 lone 5 68 - 8 - HB3 LYS 84 - H GLU 54 lone 5 89 - 6 - HB3 LYS 84 - H LEU 51 poor 5 49 - 10 - 3.0/3205=1, 3227=1 HB3 LYS 58 - H GLU 54 lone 4 54 - 7 - 3.0/6681=2, 3.7/9453=2 HB3 LEU 109 - H GLU 54 lone 3 50 - 7 - 3.1/10740=2, 3.1/10739=2 HG LEU 12 - H LEU 51 lone 3 46 - 7 - 8070/4.6=1 HB3 LEU 83 - H GLU 54 lone 3 47 - 7 - 3.0/10559=1, 3.1/10590=1 HG LEU 109 - H LEU 51 lone 3 42 - 7 - 8070/4.6=2, 3021/4.0=1 HD3 LYS 88 - H LEU 51 lone 3 48 - 5 - 3457/4.6=2, 10066/3.6=1 HD2 LYS 88 - H LEU 51 lone 3 48 - 5 - 3457/4.6=2, 10066/3.6=1 HG2 PRO 43 - H LYS 84 lone 2 61 - 4 - HG LEU 12 - H GLU 54 lone 2 86 - 3 - HD2 LYS 88 - H GLU 54 lone 2 88 - 2 - HD3 LYS 88 - H GLU 54 lone 2 88 - 2 - HB3 LEU 109 - H LEU 51 lone 1 25 - 6 - 3013/4.0=1, ~1442=1 HB3 LEU 83 - H LEU 51 lone 1 23 - 5 - HG2 PRO 43 - H LEU 51 lone 1 24 - 3 - HG2 PRO 43 - H GLU 54 lone 1 49 - 1 - HB3 LYS 58 - H LEU 51 lone 1 26 - 2 - Peak 7454 from nnoeabs.peaks (1.21, 7.66, 120.53 ppm; 3.88 A): 3 out of 24 assignments used, quality = 0.98: * HG2 LYS 84 + H LYS 84 OK 79 100 - 79 - 5.1=45, 3.0/3227=13...(19) HD2 LYS 84 + H LYS 84 OK 72 100 - 73 - 6.2=25, 3.8/3227=11...(23) HB2 LEU 83 + H LYS 84 OK 66 73 - 91 - 4.2=80, 1.8/10558=13...(17) HG2 LYS 88 - H LYS 84 OK 39 99 - 40 - 10074/4.9=6, 10535/3.6=4...(16) HG13 ILE 23 - H LYS 84 OK 30 88 - 34 - ~8919=3, 1.8/9469=3...(14) HB2 LEU 12 - H LYS 84 OK 21 85 - 25 - 3211/2.9=3, 3.1/7450=3...(12) HB3 LEU 15 - H LYS 84 OK 18 93 - 19 - 3209/2.9=2, 3.1/9471=2...(7) HD2 LYS 52 - H LYS 84 OK 15 61 - 24 - 6.0/6654=4, 5.1/9426=2...(8) HD2 LYS 52 - H LEU 51 poor 8 24 - 34 - 1550/4.6=5, 9422/2.9=4...(15) HD2 LYS 52 - H GLU 54 poor 7 49 - 15 - 6.0/6654=4, 1560/4.6=2...(6) HB2 LEU 83 - H GLU 54 poor 6 59 - 11 - 3.0/10559=2, 3.0/10592=2...(6) HG2 LYS 84 - H GLU 54 lone 5 89 - 6 - 4.0/3205=1 HB3 LEU 15 - H GLU 54 lone 5 78 - 7 - 11188/4.6=2 HG2 LYS 88 - H LEU 51 poor 5 47 - 11 - 3424/4.6=5, 10064/3.6=2 HG2 LYS 84 - H LEU 51 lone 5 49 - 10 - 4.0/3205=2, 3.0/3227=1 HD2 LYS 84 - H GLU 54 lone 4 88 - 5 - HG13 ILE 23 - H LEU 51 poor 4 38 - 12 - 8142/4.6=3, 2.1/8907=3 HB3 LEU 15 - H LEU 51 lone 4 41 - 9 - ~10427=2, 386/4.6=1, 384/4.6=1 HG2 LYS 88 - H GLU 54 lone 4 86 - 4 - HB2 LEU 12 - H LEU 51 lone 4 36 - 10 - 8768/4.6=2, 10839/4.6=2 HG13 ILE 23 - H GLU 54 lone 3 73 - 5 - HD2 LYS 84 - H LEU 51 lone 3 48 - 7 - 3.8/3227=1 HB2 LEU 12 - H GLU 54 lone 3 70 - 4 - HB2 LEU 83 - H LEU 51 lone 3 29 - 9 - 10546/3.6=1, 3.1/10586=1 Peak 7455 from nnoeabs.peaks (1.38, 7.66, 120.53 ppm; 3.90 A): 3 out of 30 assignments used, quality = 0.97: * HG3 LYS 84 + H LYS 84 OK 80 100 - 80 - 5.1=46, 3.0/3227=13...(22) HD3 LYS 84 + H LYS 84 OK 74 100 - 74 - 6.2=25, 3.8/3227=11...(25) HG LEU 83 + H LYS 84 OK 50 87 - 58 - 2.1/10590=13...(17) HB2 LYS 88 - H LYS 84 OK 42 96 - 44 - 10072/4.9=13...(13) HB3 LYS 52 - H LYS 84 OK 24 92 - 26 - 4.0/6654=8, 3.0/9426=3...(7) HB3 LYS 52 - H GLU 54 OK 19 77 - 25 - 4.7/6673=9, 4.0/6654=8...(5) HB3 LYS 52 - H LEU 51 OK 19 40 - 47 - 4.0/6637=8, 1516/2.9=6...(16) HG LEU 17 - H LYS 84 OK 17 99 - 17 - 3210/2.9=2, ~10711=2...(8) HD3 LYS 58 - H LYS 84 OK 16 97 - 16 - 9565/3.6=4, 10544/4.2=2...(5) QB ALA 64 - H LYS 84 OK 11 100 - 11 - 8409/4.2=1 HD3 LYS 58 - H GLU 54 poor 9 83 - 11 - 1816/3.6=3, 5.0/6681=2 HG LEU 83 - H GLU 54 poor 8 72 - 11 - 2.1/10590=2, 3.7/10559=2...(5) HG3 LYS 31 - H LYS 84 lone 8 100 - 8 - HG LEU 17 - H GLU 54 lone 8 87 - 9 - 473/4.6=2, 3.0/6687=1 HG3 LYS 84 - H GLU 54 lone 7 89 - 8 - 4.0/3205=1 HB2 LYS 88 - H LEU 51 poor 6 43 - 15 - 3402/4.6=5, 10061/3.6=4 HD3 LYS 84 - H GLU 54 lone 6 88 - 7 - HG3 LYS 84 - H LEU 51 poor 6 49 - 12 - 4.0/3205=2, 6646/4.6=1...(4) QB ALA 64 - H GLU 54 lone 6 89 - 6 - HB2 LYS 88 - H GLU 54 lone 5 81 - 6 - HD3 LYS 84 - H LEU 51 lone 5 48 - 9 - 6646/4.6=1, 3.8/3227=1 HD3 LYS 58 - H LEU 51 lone 4 44 - 10 - 9565/3.6=4, 1821/4.6=1 HG LEU 83 - H LEU 51 lone 3 37 - 9 - 2.1/10586=1, 10541/3.6=1 HG3 LYS 31 - H GLU 54 lone 3 88 - 3 - HG LEU 17 - H LEU 51 lone 3 47 - 6 - QB ALA 64 - H LEU 51 lone 2 49 - 5 - HG3 LYS 31 - H LEU 51 lone 2 48 - 4 - QB ALA 3 - H LYS 84 lone 1 99 - 1 - QB ALA 3 - H GLU 54 lone 1 86 - 1 - QB ALA 3 - H LEU 51 lone 0 46 - 1 - Peak 7456 from nnoeabs.peaks (1.20, 7.66, 120.53 ppm; 4.23 A): 4 out of 21 assignments used, quality = 0.99: HG2 LYS 84 + H LYS 84 OK 86 100 - 87 - 5.1=58, 3.0/3227=15...(19) * HD2 LYS 84 + H LYS 84 OK 80 100 - 80 - 6.2=32, 3.8/3227=13...(23) HB2 LEU 83 + H LYS 84 OK 63 63 - 100 - 4.2=100 HG2 LYS 88 + H LYS 84 OK 45 100 - 45 - 10074/4.9=8, 10074/4.9=5...(16) HG13 ILE 23 - H LYS 84 OK 30 81 - 38 - ~8919=4, 1.8/9469=4...(15) HB2 LEU 12 - H LYS 84 OK 27 92 - 29 - 3211/2.9=3, 207/4.9=3...(13) HB3 LEU 15 - H LYS 84 OK 19 87 - 22 - 3209/2.9=2, 3.1/9471=2...(10) HG2 LYS 88 - H LEU 51 poor 6 48 - 13 - 3424/4.6=6, 10064/3.6=2 HB2 LEU 83 - H GLU 54 poor 6 50 - 13 - 3.0/10559=2, 3.0/10592=2...(6) HG2 LYS 84 - H GLU 54 lone 6 88 - 7 - 4.0/3205=1, 3.0/3227=1 HB3 LEU 15 - H GLU 54 lone 5 72 - 8 - 11188/4.6=3, ~8339=1, 3.1/9471=1 HG2 LYS 84 - H LEU 51 poor 5 48 - 11 - 4.0/3205=2, 3.0/3227=1 HD2 LYS 84 - H GLU 54 lone 5 89 - 6 - HB2 LEU 12 - H LEU 51 poor 5 40 - 13 - 8768/4.6=3, 10839/4.6=2 HG2 LYS 88 - H GLU 54 lone 5 88 - 5 - HB2 LEU 12 - H GLU 54 lone 4 77 - 6 - HG13 ILE 23 - H LEU 51 poor 4 33 - 13 - 8142/4.6=4, 2.1/8907=3...(4) HD2 LYS 84 - H LEU 51 lone 4 49 - 8 - 3.8/3227=1, 5.4/3205=1 HB3 LEU 15 - H LEU 51 poor 4 37 - 11 - ~10427=2, 386/4.6=1...(4) HG13 ILE 23 - H GLU 54 lone 3 65 - 5 - 1.8/9469=1 HB2 LEU 83 - H LEU 51 lone 2 25 - 10 - 10546/3.6=1, 3.0/10559=1...(5) Peak 7457 from nnoeabs.peaks (1.37, 7.66, 120.53 ppm; 3.90 A): 3 out of 30 assignments used, quality = 0.98: HG3 LYS 84 + H LYS 84 OK 80 100 - 81 - 5.1=46, 3.0/3227=13...(22) * HD3 LYS 84 + H LYS 84 OK 74 100 - 74 - 6.2=25, 3.8/3227=11...(25) HG LEU 83 + H LYS 84 OK 53 92 - 58 - 2.1/10590=13...(17) HB2 LYS 88 - H LYS 84 OK 40 92 - 43 - 10072/4.9=13...(13) HB3 LYS 52 - H LYS 84 OK 23 87 - 26 - 4.0/6654=8, 3.0/9426=3...(7) HB3 LYS 52 - H GLU 54 OK 18 72 - 25 - 4.7/6673=9, 4.0/6654=8...(5) HB3 LYS 52 - H LEU 51 OK 17 37 - 46 - 4.0/6637=8, 1516/2.9=6...(16) HD3 LYS 58 - H LYS 84 OK 17 99 - 17 - 9565/3.6=4, 10544/4.2=2...(6) HG LEU 17 - H LYS 84 OK 16 98 - 17 - 3210/2.9=2, ~10711=2...(8) QB ALA 64 - H LYS 84 OK 11 100 - 11 - 8409/4.2=1, 10534/3.6=1 HD3 LYS 58 - H GLU 54 poor 10 86 - 11 - 1816/3.6=3, 5.0/6681=2 HG LEU 83 - H GLU 54 poor 9 77 - 12 - 2.1/10590=2, 10592=2...(5) HG3 LYS 31 - H LYS 84 lone 8 100 - 8 - 10548/4.2=1 HG LEU 17 - H GLU 54 lone 7 84 - 9 - 473/4.6=2, 3.0/6687=1 HG3 LYS 84 - H GLU 54 lone 7 88 - 8 - 4.0/3205=1 HD3 LYS 84 - H GLU 54 lone 6 89 - 7 - HB2 LYS 88 - H LEU 51 poor 6 40 - 14 - 3402/4.6=5, 10061/3.6=4 HG3 LYS 84 - H LEU 51 poor 6 48 - 12 - 4.0/3205=2, 3.0/3227=1...(4) QB ALA 64 - H GLU 54 lone 5 88 - 6 - HB2 LYS 88 - H GLU 54 lone 5 77 - 6 - HD3 LYS 84 - H LEU 51 lone 4 49 - 9 - 3.8/3227=1, 6646/4.6=1 HD3 LYS 58 - H LEU 51 lone 4 46 - 10 - 9565/3.6=4, 1821/4.6=1 HG LEU 83 - H LEU 51 lone 3 40 - 9 - 2.1/10586=1, 10541/3.6=1 HG3 LYS 31 - H GLU 54 lone 3 89 - 3 - HG LEU 17 - H LEU 51 lone 3 45 - 6 - QB ALA 64 - H LEU 51 lone 2 48 - 5 - HG3 LYS 31 - H LEU 51 lone 2 49 - 4 - QB ALA 3 - H LYS 84 lone 1 97 - 1 - QB ALA 3 - H GLU 54 lone 1 83 - 1 - QB ALA 3 - H LEU 51 lone 0 44 - 1 - Peak 7460 from nnoeabs.peaks (8.77, 7.66, 120.53 ppm; 3.61 A): 3 out of 15 assignments used, quality = 0.69: * H ASN 85 + H LYS 84 OK 60 100 - 60 - 4.6=48, 7465/4.0=8...(7) H GLU 63 + H LYS 84 OK 13 79 - 16 - 11200/4.9=3, 11201/4.9=3...(5) H ILE 23 + H LYS 84 OK 12 65 - 18 - 11200/4.9=3, 11201/4.9=3...(10) H ILE 90 - H LYS 84 lone 8 92 - 9 - 11201/4.9=2, 11200/4.9=2 H ILE 90 - H GLU 54 lone 7 77 - 9 - 4.9/10687=2, 4.7/6686=2...(4) H ASN 85 - H GLU 54 lone 5 89 - 6 - 7462=2, 3.6/3205=1 H ASN 85 - H LEU 51 lone 3 49 - 6 - 3.6/3205=2, 7462=1 H GLU 63 - H GLU 54 lone 3 64 - 4 - H ALA 45 - H LYS 84 lone 2 70 - 3 - H ILE 23 - H GLU 54 lone 2 52 - 3 - H ALA 45 - H LEU 51 lone 1 27 - 3 - 6542/4.6=1 H ALA 45 - H GLU 54 lone 1 56 - 2 - H ILE 23 - H LEU 51 lone 1 25 - 3 - 5.0/8907=1 H GLU 63 - H LEU 51 lone 0 32 - 1 - H ILE 90 - H LEU 51 lone 0 40 - 1 - Peak 7461 from nnoeabs.peaks (8.77, 8.77, 119.80 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * H ASN 85 + H ASN 85 OK 100 100 - 100 H ALA 45 - H ALA 45 OK 19 19 - 100 Peak 7462 from nnoeabs.peaks (7.66, 8.77, 119.80 ppm; 3.87 A): 1 out of 22 assignments used, quality = 0.70: * H LYS 84 + H ASN 85 OK 70 100 - 70 - 4.6=59, 4.0/7465=9...(7) H GLU 94 - H ASN 85 lone 8 98 - 8 - 3205/3.6=1, 7185/4.6=1 QD PHE 79 - H ASN 85 poor 8 81 - 10 - 3205/3.6=3, 2.4/7463=2...(4) H GLU 54 - H ASN 85 lone 6 91 - 7 - 7460=2, 3205/3.6=1 HD21 ASN 108 - H ASN 85 lone 6 95 - 6 - 3205/3.6=2, 3227/4.7=2 HE22 GLN 96 - H ASN 85 lone 6 94 - 6 - 11264/2.9=2, 10959/5.6=2 H VAL 69 - H ASN 85 lone 5 85 - 6 - 3227/4.7=2, 3205/3.6=1 H LEU 51 - H ASN 85 lone 4 63 - 7 - 3205/3.6=2, 7460=1 HE3 TRP 16 - H ASN 85 lone 4 90 - 4 - 3205/3.6=1 H VAL 69 - H ALA 45 lone 2 25 - 7 - 6924/4.7=3, 6922/4.6=1 HD21 ASN 20 - H ASN 85 lone 2 87 - 2 - H LYS 84 - H ALA 45 lone 1 35 - 4 - HE21 GLN 19 - H ASN 85 lone 1 82 - 1 - H GLU 54 - H ALA 45 lone 1 28 - 2 - H LEU 51 - H ALA 45 lone 0 17 - 3 - HE22 GLN 96 - H ALA 45 lone 0 30 - 1 - QD PHE 79 - H ALA 45 lone 0 23 - 1 - HE3 TRP 16 - H ALA 45 lone 0 27 - 1 - H GLU 94 - H ALA 45 lone 0 33 - 1 - HD21 ASN 20 - H ALA 45 lone 0 26 - 1 - HE21 GLN 19 - H ALA 45 lone 0 24 - 1 - HD21 ASN 108 - H ALA 45 lone 0 30 - 1 - Peak 7463 from nnoeabs.peaks (3.81, 8.77, 119.80 ppm; 4.73 A): 1 out of 22 assignments used, quality = 1.00: * HA LYS 84 + H ASN 85 OK 100 100 - 100 - 3.6=100 HB2 PHE 79 - H ASN 85 OK 20 96 - 21 - 2506/4.6=5, 10020/4.6=3...(6) HA ALA 73 - H ASN 85 OK 19 100 - 19 - 3228/4.7=4, 10020/4.6=3...(6) HA ARG 44 - H ALA 45 OK 18 18 - 100 - 3.6=100 HA ARG 44 - H ASN 85 OK 18 65 - 27 - 3.0/6538=5, 3.0/1268=5...(9) HA3 GLY 32 - H ASN 85 OK 15 79 - 18 - 3.0/10814=13, ~3309=2 HA LYS 98 - H ASN 85 lone 9 100 - 9 - 3217/4.7=2, 3228/4.7=2...(4) HA TRP 80 - H ASN 85 poor 8 69 - 12 - 10006/4.6=4, 3228/4.7=1 HB3 TRP 16 - H ASN 85 lone 7 82 - 8 - 437/4.6=2, 3217/4.7=1 HB2 SER 105 - H ASN 85 lone 6 100 - 6 - 3217/4.7=2, 3228/4.7=2 HB3 SER 105 - H ASN 85 lone 6 100 - 6 - 3217/4.7=2, 3228/4.7=2 HA LYS 84 - H ALA 45 lone 3 35 - 8 - 3215=2, 4.8/3304=1 HA3 GLY 97 - H ASN 85 lone 2 63 - 3 - HB2 PHE 79 - H ALA 45 lone 1 31 - 4 - HA3 GLY 32 - H ALA 45 lone 1 23 - 4 - 3.0/10814=3 HA TRP 80 - H ALA 45 lone 1 19 - 5 - 1261/4.1=1, 1270/4.1=1 HB3 TRP 16 - H ALA 45 lone 1 24 - 3 - HA ALA 73 - H ALA 45 lone 1 34 - 2 - HA3 GLY 97 - H ALA 45 lone 0 17 - 3 - HA LYS 98 - H ALA 45 lone 0 34 - 1 - HB2 SER 105 - H ALA 45 lone 0 34 - 1 - HB3 SER 105 - H ALA 45 lone 0 34 - 1 - Peak 7464 from nnoeabs.peaks (0.84, 8.77, 119.80 ppm; 4.50 A): 1 out of 32 assignments used, quality = 0.94: * HB2 LYS 84 + H ASN 85 OK 94 100 - 94 - 4.7=91, 1.8/7465=18, 4.0/7462=17 QD1 LEU 109 - H ASN 85 OK 17 100 - 17 - 10740/4.6=8, 3207/3.6=3...(4) QD1 LEU 12 - H ASN 85 OK 12 99 - 12 - 3207/3.6=4, 3229/4.7=3...(4) QG2 ILE 23 - H ASN 85 OK 10 67 - 15 - 8912/3.6=4, 8931/4.7=2...(6) QD2 LEU 17 - H ASN 85 lone 8 100 - 8 - 10711/3.6=4, 3229/4.7=2 QD1 LEU 51 - H ASN 85 lone 8 93 - 8 - 3207/3.6=2, 3229/4.7=1 HG LEU 15 - H ASN 85 lone 7 100 - 7 - 3207/3.6=3, 3229/4.7=2 QD1 LEU 17 - H ASN 85 lone 7 100 - 7 - 3207/3.6=2, 3229/4.7=2 QG2 ILE 11 - H ASN 85 lone 5 98 - 5 - 3207/3.6=1 HD2 LYS 98 - H ASN 85 lone 5 79 - 6 - 2737/3.6=3 QG2 VAL 102 - H ASN 85 lone 5 100 - 5 - 10711/3.6=2 QG2 VAL 25 - H ASN 85 lone 4 99 - 4 - 3207/3.6=1 QG1 VAL 103 - H ASN 85 lone 3 71 - 4 - QD1 ILE 67 - H ASN 85 lone 3 63 - 4 - QG1 VAL 6 - H ASN 85 lone 3 100 - 2 - QG2 VAL 6 - H ASN 85 lone 3 100 - 2 - QG2 ILE 11 - H ALA 45 lone 2 32 - 6 - 8735/4.6=2 QD1 ILE 67 - H ALA 45 poor 2 17 - 10 - 2139/4.7=4, 5.0/9740=2, ~8436=1 HB2 LYS 84 - H ALA 45 lone 1 35 - 4 - 3.0/3215=1 QD1 LEU 109 - H ALA 45 lone 1 35 - 4 - QG2 VAL 25 - H ALA 45 lone 1 34 - 3 - QG1 VAL 103 - H ALA 45 lone 1 20 - 5 - ~10713=1 QD1 LEU 51 - H ALA 45 lone 1 29 - 3 - QG2 VAL 102 - H ALA 45 lone 1 35 - 2 - QD2 LEU 17 - H ALA 45 lone 1 35 - 2 - QD1 LEU 12 - H ALA 45 lone 1 34 - 2 - QD1 LEU 17 - H ALA 45 lone 1 35 - 2 - QG1 VAL 6 - H ALA 45 lone 0 35 - 1 - QG2 VAL 6 - H ALA 45 lone 0 35 - 1 - HG LEU 15 - H ALA 45 lone 0 35 - 1 - QG2 ILE 23 - H ALA 45 lone 0 19 - 2 - HD2 LYS 98 - H ALA 45 lone 0 23 - 1 - Peak 7465 from nnoeabs.peaks (1.52, 8.77, 119.80 ppm; 4.24 A): 7 out of 22 assignments used, quality = 0.93: * HB3 LYS 84 + H ASN 85 OK 83 100 - 83 - 4.7=76, 1.8/7464=16, 4.0/7462=15 HB3 LEU 83 + H ASN 85 OK 18 59 - 31 - 4.2/7462=14, 3.1/11201=6...(6) HD3 LYS 88 + H ASN 85 OK 15 100 - 15 - 3208/3.6=3, 3219/4.7=3...(6) HD2 LYS 88 + H ASN 85 OK 15 100 - 15 - 3208/3.6=3, 3219/4.7=3...(6) QB ALA 73 + H ASN 85 OK 13 100 - 13 - 2329/3.6=5, 2.1/7463=2...(4) HG LEU 12 + H ASN 85 OK 11 99 - 11 - 3208/3.6=3, 3219/4.7=2...(4) HG LEU 109 + H ASN 85 OK 10 95 - 11 - 3208/3.6=3, 2.1/7464=3...(4) HG2 PRO 43 - H ALA 45 poor 5 17 - 33 - 4.8/6538=12, 9251/3.6=5...(14) HB3 LEU 51 - H ASN 85 lone 5 69 - 7 - 3208/3.6=2, 3.1/7464=1 HB3 LEU 109 - H ASN 85 lone 5 63 - 8 - 3.1/7464=2, 3208/3.6=2 HG2 PRO 43 - H ASN 85 lone 3 61 - 5 - 4.8/6538=3 HB3 LYS 58 - H ASN 85 lone 2 67 - 4 - HB3 LYS 84 - H ALA 45 lone 1 35 - 4 - HG LEU 109 - H ALA 45 lone 1 30 - 3 - HD3 LYS 88 - H ALA 45 lone 1 35 - 3 - HD2 LYS 88 - H ALA 45 lone 1 35 - 3 - HB3 LYS 58 - H ALA 45 lone 1 19 - 5 - HB3 LEU 109 - H ALA 45 lone 1 17 - 4 - ~8295=1 HB3 LEU 51 - H ALA 45 lone 1 19 - 3 - HG LEU 12 - H ALA 45 lone 0 33 - 1 - QB ALA 73 - H ALA 45 lone 0 34 - 1 - HB3 LEU 83 - H ALA 45 lone 0 16 - 3 - Peak 7472 from nnoeabs.peaks (4.36, 8.77, 119.80 ppm; 3.67 A): 1 out of 10 assignments used, quality = 1.00: * HA ASN 85 + H ASN 85 OK 100 100 - 100 - 2.9=100 HA ASN 78 - H ASN 85 OK 25 90 - 28 - 3.0/3311=6, 3319/4.0=4...(10) HA ASN 85 - H ALA 45 lone 3 35 - 9 - 3304=2, 3.6/7491=1 HA VAL 103 - H ASN 85 lone 3 79 - 3 - HA THR 5 - H ASN 85 lone 1 88 - 2 - HA ALA 3 - H ASN 85 lone 1 93 - 1 - HA VAL 103 - H ALA 45 lone 0 23 - 2 - HA ASN 78 - H ALA 45 lone 0 27 - 1 - HA ALA 3 - H ALA 45 lone 0 29 - 1 - HA THR 5 - H ALA 45 lone 0 27 - 1 - Peak 7473 from nnoeabs.peaks (2.90, 8.77, 119.80 ppm; 3.97 A): 1 out of 16 assignments used, quality = 0.99: * HB2 ASN 85 + H ASN 85 OK 99 100 - 99 - 4.0=98, 4.4/7491=17 HB3 ASN 78 - H ASN 85 OK 44 100 - 45 - 3311=11, 3306/2.9=9...(10) HE3 LYS 88 - H ASN 85 OK 13 96 - 13 - 3.0/7465=2, 3.0/7465=2...(4) HE2 LYS 88 - H ASN 85 OK 12 92 - 13 - 3.0/7465=2, 3.0/7465=2...(4) HB2 PHE 104 - H ASN 85 lone 4 71 - 6 - 10382/10391=1 HD3 ARG 66 - H ASN 85 lone 4 100 - 4 - HB3 PHE 104 - H ASN 85 lone 4 67 - 6 - 10382/10391=1 HB2 ASN 85 - H ALA 45 lone 3 35 - 8 - 3311=2, 3.0/3304=2...(4) HE2 LYS 58 - H ASN 85 lone 2 65 - 3 - HD3 ARG 66 - H ALA 45 lone 1 35 - 3 - HE2 LYS 58 - H ALA 45 lone 1 18 - 6 - HE3 LYS 88 - H ALA 45 lone 1 31 - 2 - HB3 ASN 78 - H ALA 45 lone 1 35 - 2 - HE2 LYS 88 - H ALA 45 lone 1 29 - 2 - HB2 PHE 104 - H ALA 45 lone 0 20 - 1 - HB3 PHE 104 - H ALA 45 lone 0 19 - 1 - Peak 7474 from nnoeabs.peaks (3.19, 8.77, 119.80 ppm; 4.00 A): 1 out of 14 assignments used, quality = 1.00: * HB3 ASN 85 + H ASN 85 OK 100 100 - 100 - 4.0=100 HB3 ASP 46 - H ASN 85 OK 11 92 - 12 - 3307/2.9=3, 3318=2...(4) HB3 TRP 42 - H ASN 85 OK 11 94 - 11 - 3307/2.9=2, 3.8/11056=1...(5) HB2 TRP 42 - H ASN 85 OK 11 94 - 11 - 3307/2.9=2, 3.8/11056=1...(5) HB3 ASP 46 - H ALA 45 OK 10 29 - 37 - ~9270=11, 6557/4.6=8...(6) HB2 TRP 42 - H ALA 45 poor 8 30 - 28 - 3.0/9240=11, 8300/2.9=6...(6) HB3 TRP 42 - H ALA 45 poor 8 30 - 28 - 3.0/9240=11, 8300/2.9=6...(6) HB3 HIS 59 - H ASN 85 lone 6 100 - 6 - 3307/2.9=1 HB2 HIS 59 - H ASN 85 lone 6 100 - 6 - 3307/2.9=1 HA LYS 52 - H ASN 85 lone 5 69 - 7 - 9426/4.6=2, 7494/4.6=1 HB3 ASN 85 - H ALA 45 lone 3 35 - 9 - 3.0/3304=2, 3318=1...(4) HB3 HIS 59 - H ALA 45 lone 1 35 - 3 - HB2 HIS 59 - H ALA 45 lone 1 34 - 3 - HA LYS 52 - H ALA 45 lone 1 19 - 3 - Peak 7477 from nnoeabs.peaks (7.56, 8.77, 119.80 ppm; 3.80 A): 6 out of 18 assignments used, quality = 0.91: * H GLN 86 + H ASN 85 OK 74 100 - 74 - 4.6=55, 7494/4.0=14...(7) HD21 ASN 78 + H ASN 85 OK 30 100 - 30 - 3310/2.9=6, 3.5/3311=6...(10) H LEU 83 + H ASN 85 OK 26 65 - 40 - 3.6/10391=20...(8) H ARG 44 + H ALA 45 OK 13 19 - 68 - 4.7=54, 1269/4.1=9...(10) H ARG 44 + H ASN 85 OK 13 69 - 18 - 6538=4, 3.0/1259=3...(7) HD22 ASN 87 + H ASN 85 OK 12 98 - 12 - 5.7/10055=7, 10664/3.6=3 H ALA 95 - H ASN 85 lone 9 88 - 10 - 7190/4.6=2, 10664/3.6=2...(4) H GLU 75 - H ASN 85 lone 7 82 - 9 - 10664/3.6=2, 3310/2.9=1 H GLN 49 - H ASN 85 lone 5 99 - 5 - 10664/3.6=1 H ASN 68 - H ASN 85 lone 3 69 - 5 - H ASN 68 - H ALA 45 poor 3 19 - 16 - 1260/4.1=4, 1251/3.6=3...(6) H GLN 86 - H ALA 45 lone 3 35 - 8 - 7491=3, 3.6/3304=1, 10020/3.6=1 H GLN 49 - H ALA 45 lone 1 33 - 3 - HD21 ASN 78 - H ALA 45 lone 1 35 - 2 - H LEU 83 - H ALA 45 lone 0 18 - 2 - H GLU 75 - H ALA 45 lone 0 24 - 1 - HD22 ASN 87 - H ALA 45 lone 0 33 - 1 - H ALA 95 - H ALA 45 lone 0 27 - 1 - Peak 7478 from nnoeabs.peaks (7.21, 7.21, 111.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 85 + HD21 ASN 85 OK 100 100 - 100 Peak 7481 from nnoeabs.peaks (2.90, 7.21, 111.36 ppm; 4.14 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ASN 85 + HD21 ASN 85 OK 100 100 - 100 - 3.5=100 HB3 ASN 78 - HD21 ASN 85 OK 34 100 - 35 - 3320/3.5=9, 7487/1.7=8...(6) HE3 LYS 88 - HD21 ASN 85 lone 7 96 - 7 - 7487/1.7=2, 3320/3.5=1...(5) HE2 LYS 88 - HD21 ASN 85 lone 7 92 - 7 - 7487/1.7=2, ~7487=1...(5) HB2 PHE 104 - HD21 ASN 85 lone 6 71 - 8 - 7487/1.7=1 HB3 PHE 104 - HD21 ASN 85 lone 5 67 - 8 - 7487/1.7=1, 10382/10014=1 HD3 ARG 66 - HD21 ASN 85 lone 4 100 - 4 - HE2 LYS 58 - HD21 ASN 85 lone 2 65 - 3 - Peak 7482 from nnoeabs.peaks (3.19, 7.21, 111.36 ppm; 4.50 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ASN 85 + HD21 ASN 85 OK 100 100 - 100 - 3.5=100 HB3 TRP 42 - HD21 ASN 85 OK 12 94 - 12 - 7488/1.7=3, 3307/4.4=2...(7) HB2 TRP 42 - HD21 ASN 85 OK 12 94 - 12 - 7488/1.7=3, 3307/4.4=2...(7) HB3 ASP 46 - HD21 ASN 85 OK 11 92 - 12 - 7488/1.7=3, 3307/4.4=3...(5) HB3 HIS 59 - HD21 ASN 85 lone 8 100 - 8 - 7488/1.7=2, ~7488=1, 3307/4.4=1 HB2 HIS 59 - HD21 ASN 85 lone 8 100 - 8 - 7488/1.7=2, ~7488=1, 3307/4.4=1 HA LYS 52 - HD21 ASN 85 lone 3 69 - 4 - Peak 7483 from nnoeabs.peaks (7.98, 7.21, 111.36 ppm; 3.02 A): 1 out of 5 assignments used, quality = 1.00: * HD22 ASN 85 + HD21 ASN 85 OK 100 100 - 100 - 1.7=100 H GLY 32 - HD21 ASN 85 poor 8 82 - 10 - 10814/5.6=3, 3323/3.5=1...(4) H GLN 96 - HD21 ASN 85 lone 8 100 - 8 - 3.0/10696=1, ~2631=1, 3323/3.5=1 H VAL 76 - HD21 ASN 85 lone 2 71 - 3 - HD22 ASN 68 - HD21 ASN 85 lone 2 94 - 2 - Peak 7484 from nnoeabs.peaks (7.98, 7.98, 111.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 85 + HD22 ASN 85 OK 100 100 - 100 Peak 7487 from nnoeabs.peaks (2.90, 7.98, 111.36 ppm; 3.85 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ASN 85 + HD22 ASN 85 OK 100 100 - 100 - 3.5=100 HB3 ASN 78 - HD22 ASN 85 OK 30 100 - 30 - 3320/3.5=8, 3316=7...(6) HE3 LYS 88 - HD22 ASN 85 lone 6 96 - 6 - 7481/1.7=1, 3320/3.5=1 HE2 LYS 88 - HD22 ASN 85 lone 6 92 - 6 - 7481/1.7=1, ~7481=1 HB2 PHE 104 - HD22 ASN 85 lone 5 71 - 7 - 7481/1.7=1, 10382/10389=1 HB3 PHE 104 - HD22 ASN 85 lone 5 67 - 7 - 7481/1.7=1, 10382/10389=1 HD3 ARG 66 - HD22 ASN 85 lone 4 100 - 3 - HE2 LYS 58 - HD22 ASN 85 lone 1 65 - 2 - Peak 7488 from nnoeabs.peaks (3.19, 7.98, 111.36 ppm; 3.99 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ASN 85 + HD22 ASN 85 OK 100 100 - 100 - 3.5=100 HB3 ASP 46 - HD22 ASN 85 poor 9 92 - 10 - 3307/4.4=2, 7482/1.7=2...(4) HB2 TRP 42 - HD22 ASN 85 lone 8 94 - 8 - 7482/1.7=2, ~7482=2...(4) HB3 TRP 42 - HD22 ASN 85 lone 8 94 - 8 - 7482/1.7=2, ~7482=2...(4) HB3 HIS 59 - HD22 ASN 85 lone 6 100 - 6 - 7482/1.7=2, ~7482=1 HB2 HIS 59 - HD22 ASN 85 lone 6 100 - 6 - 7482/1.7=2, ~7482=1 HA LYS 52 - HD22 ASN 85 lone 2 69 - 3 - Peak 7489 from nnoeabs.peaks (7.21, 7.98, 111.36 ppm; 2.94 A): 1 out of 8 assignments used, quality = 1.00: * HD21 ASN 85 + HD22 ASN 85 OK 100 100 - 100 - 1.7=100 QD PHE 104 - HD22 ASN 85 lone 2 59 - 4 - HE21 GLN 27 - HD22 ASN 85 lone 2 63 - 3 - HZ3 TRP 60 - HD22 ASN 85 lone 2 99 - 2 - HZ3 TRP 80 - HD22 ASN 85 lone 2 100 - 2 - HD1 TRP 60 - HD22 ASN 85 lone 1 96 - 1 - HZ PHE 79 - HD22 ASN 85 lone 1 61 - 1 - QE PHE 10 - HD22 ASN 85 lone 0 59 - 1 - Peak 7490 from nnoeabs.peaks (7.56, 7.56, 116.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 86 + H GLN 86 OK 100 100 - 100 Peak 7491 from nnoeabs.peaks (8.77, 7.56, 116.39 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.71: * H ASN 85 + H GLN 86 OK 71 100 - 71 - 4.6=51, 4.0/7494=13...(7) H ILE 90 - H GLN 86 lone 7 92 - 7 - 10055/4.5=1, 4.7/7499=1 H GLU 63 - H GLN 86 lone 6 79 - 7 - 3.0/10021=2, 10055/4.5=1 H ALA 45 - H GLN 86 lone 5 70 - 7 - 3304/3.6=1, 3.6/10020=1 H ILE 23 - H GLN 86 lone 2 65 - 4 - Peak 7492 from nnoeabs.peaks (4.36, 7.56, 116.39 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HA ASN 85 + H GLN 86 OK 100 100 - 100 - 3.6=100 HA ASN 78 - H GLN 86 OK 24 90 - 27 - 3.0/7493=5, 2474=4...(10) HA VAL 103 - H GLN 86 lone 2 79 - 2 - HA THR 5 - H GLN 86 lone 2 88 - 2 - HA ALA 3 - H GLN 86 lone 1 93 - 1 - Peak 7493 from nnoeabs.peaks (2.90, 7.56, 116.39 ppm; 4.28 A): 2 out of 8 assignments used, quality = 0.98: * HB2 ASN 85 + H GLN 86 OK 96 100 - 96 - 4.4=92, 1.8/7494=27...(9) HB3 ASN 78 + H GLN 86 OK 47 100 - 47 - 3306/3.6=9, 3320/4.4=7...(15) HE3 LYS 88 - H GLN 86 OK 23 96 - 24 - 10028/4.0=5, 10083/4.0=3...(9) HE2 LYS 88 - H GLN 86 OK 21 92 - 23 - 10028/4.0=5, 10083/4.0=3...(9) HD3 ARG 66 - H GLN 86 lone 6 100 - 6 - HB2 PHE 104 - H GLN 86 lone 4 71 - 5 - HE2 LYS 58 - H GLN 86 lone 4 65 - 5 - HB3 PHE 104 - H GLN 86 lone 3 68 - 5 - Peak 7494 from nnoeabs.peaks (3.19, 7.56, 116.39 ppm; 4.19 A): 2 out of 7 assignments used, quality = 0.92: * HB3 ASN 85 + H GLN 86 OK 91 100 - 91 - 4.4=86, 4.0/7491=21...(5) HB3 ASP 46 + H GLN 86 OK 11 92 - 12 - 3307/3.6=3, 3314/4.4=2...(5) HA LYS 52 - H GLN 86 poor 10 70 - 14 - 3.0/7504=6, 1490/4.5=3, ~3333=2 HB2 TRP 42 - H GLN 86 lone 6 94 - 6 - 3307/3.6=2, 7474/4.6=1 HB3 TRP 42 - H GLN 86 lone 6 94 - 6 - 3307/3.6=2, 7474/4.6=1 HB3 HIS 59 - H GLN 86 lone 4 100 - 4 - 3307/3.6=1 HB2 HIS 59 - H GLN 86 lone 4 100 - 4 - 3307/3.6=1 Peak 7497 from nnoeabs.peaks (4.31, 7.56, 116.39 ppm; 3.14 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 86 + H GLN 86 OK 100 100 - 100 - 3.0=100 HA ASN 87 - H GLN 86 OK 38 82 - 46 - 2.9/7504=19, 3375=6...(14) HA LYS 31 - H GLN 86 lone 5 100 - 5 - HA THR 5 - H GLN 86 lone 1 81 - 2 - HA ALA 3 - H GLN 86 lone 1 73 - 1 - Peak 7498 from nnoeabs.peaks (2.27, 7.56, 116.39 ppm; 3.27 A): 2 out of 16 assignments used, quality = 0.95: * HB2 GLN 86 + H GLN 86 OK 84 100 - 84 - 4.0=55, 1.8/7499=21...(13) HG2 GLN 86 + H GLN 86 OK 70 92 - 76 - 5.0=28, 1.8/7501=21...(12) HB3 GLN 49 - H GLN 86 OK 28 96 - 29 - 9358=5, 1.8/9356=4...(13) HG2 GLN 49 - H GLN 86 OK 17 71 - 24 - 2.9/9358=4, 2.9/9356=3...(8) HB2 GLU 75 - H GLN 86 OK 16 100 - 16 - 3335/3.0=2, 3334=1...(6) HB3 GLU 75 - H GLN 86 OK 16 100 - 16 - 3335/3.0=2, 3334=1...(6) HG2 GLN 96 - H GLN 86 lone 10 100 - 10 - 4.2/10021=2, 3353/3.0=1...(4) HG2 GLN 89 - H GLN 86 lone 8 93 - 9 - 3.0/7499=2, 3353/3.0=1 HG3 GLN 89 - H GLN 86 lone 7 79 - 9 - 3.0/7499=2 HG3 GLU 94 - H GLN 86 lone 6 98 - 6 - 1.8/2615=1 HB3 GLN 72 - H GLN 86 lone 6 98 - 6 - HB2 GLN 19 - H GLN 86 lone 5 100 - 5 - HG2 GLN 72 - H GLN 86 lone 4 79 - 5 - HG3 GLU 54 - H GLN 86 lone 4 100 - 4 - HG2 GLU 101 - H GLN 86 lone 2 95 - 2 - HG3 GLU 101 - H GLN 86 lone 2 94 - 2 - Peak 7499 from nnoeabs.peaks (1.83, 7.56, 116.39 ppm; 3.34 A): 2 out of 10 assignments used, quality = 0.86: * HB3 GLN 86 + H GLN 86 OK 84 100 - 84 - 4.0=59, 3.0/7501=16...(13) HB3 GLU 110 + H GLN 86 OK 12 100 - 12 - 3328/3.0=3, 3343=2...(5) HB VAL 76 - H GLN 86 poor 10 97 - 10 - 3328/3.0=2, 9963/4.0=1 HB ILE 67 - H GLN 86 poor 10 92 - 10 - 2107=2, 3328/3.0=1, 2.1/2115=1 HB2 GLN 89 - H GLN 86 poor 9 82 - 11 - 3328/3.0=2, 7525/4.5=1 HB3 LEU 12 - H GLN 86 lone 4 75 - 5 - 3328/3.0=1 HB3 GLU 56 - H GLN 86 lone 3 100 - 3 - HB2 LEU 17 - H GLN 86 lone 2 82 - 3 - HB VAL 29 - H GLN 86 lone 2 94 - 2 - HB VAL 103 - H GLN 86 lone 1 61 - 2 - Peak 7500 from nnoeabs.peaks (2.29, 7.56, 116.39 ppm; 3.17 A): 2 out of 16 assignments used, quality = 0.93: HB2 GLN 86 + H GLN 86 OK 75 92 - 81 - 4.0=51, 1.8/7499=20...(13) * HG2 GLN 86 + H GLN 86 OK 74 100 - 74 - 5.0=26, 1.8/7501=20...(12) HG2 GLN 49 - H GLN 86 OK 24 98 - 25 - 9360=4, 2.9/9358=3...(10) HB3 GLN 49 - H GLN 86 OK 16 68 - 25 - 1.8/9356=4, 9358=3...(9) HB3 GLU 75 - H GLN 86 OK 14 97 - 14 - 3335/3.0=2, 3334=1...(5) HB2 GLU 75 - H GLN 86 OK 14 96 - 14 - 3335/3.0=2, 3334=1...(5) HG2 GLN 96 - H GLN 86 lone 9 92 - 9 - 4.2/10021=2, 3353/3.0=1...(4) HB3 GLN 72 - H GLN 86 lone 6 100 - 6 - HG2 GLN 72 - H GLN 86 lone 5 99 - 5 - HG2 GLN 89 - H GLN 86 lone 5 59 - 8 - 3.0/7499=2, 3353/3.0=1 HG3 GLU 94 - H GLN 86 lone 4 73 - 6 - 1.8/2615=1 HB2 GLN 19 - H GLN 86 lone 4 88 - 4 - HG3 GLU 54 - H GLN 86 lone 3 87 - 3 - HG2 GLU 101 - H GLN 86 lone 2 100 - 2 - HG3 GLU 101 - H GLN 86 lone 2 100 - 2 - HB2 ASP 26 - H GLN 86 lone 0 65 - 1 - Peak 7501 from nnoeabs.peaks (2.50, 7.56, 116.39 ppm; 3.42 A): 2 out of 5 assignments used, quality = 0.85: * HG3 GLN 86 + H GLN 86 OK 79 100 - 79 - 5.0=33, 3330/3.0=18...(14) HG3 GLN 81 + H GLN 86 OK 29 99 - 30 - 3330/3.0=6, 3361=5...(11) HB3 TYR 39 - H GLN 86 lone 6 100 - 6 - 3330/3.0=1 HE3 LYS 13 - H GLN 86 lone 6 91 - 6 - 3330/3.0=1, 3348/4.0=1 HB2 ASP 53 - H GLN 86 lone 5 85 - 5 - 3330/3.0=1 Peak 7503 from nnoeabs.peaks (7.27, 7.56, 116.39 ppm; 5.03 A): 2 out of 13 assignments used, quality = 0.88: * HE22 GLN 86 + H GLN 86 OK 85 100 - 85 - 6.8=41, 3.5/7501=27...(11) HE3 TRP 48 + H GLN 86 OK 17 100 - 17 - 11077=5, 4.2/8632=2...(5) QE PHE 79 - H GLN 86 poor 10 70 - 14 - 4.4/10020=4, 4.4/10021=3 HZ PHE 79 - H GLN 86 lone 9 88 - 10 - 5.8/10020=3, 5.8/10021=3 QD PHE 99 - H GLN 86 lone 6 79 - 8 - 10729/4.0=1 HE3 TRP 80 - H GLN 86 lone 6 79 - 8 - 11240/6.8=3, 4.7/10020=1 H PHE 99 - H GLN 86 lone 6 96 - 6 - 3.6/10020=2 HH2 TRP 42 - H GLN 86 lone 5 100 - 5 - HH2 TRP 60 - H GLN 86 lone 4 97 - 4 - HE3 TRP 60 - H GLN 86 lone 4 81 - 5 - QE PHE 10 - H GLN 86 lone 3 90 - 4 - H ASN 20 - H GLN 86 lone 3 59 - 5 - QE PHE 104 - H GLN 86 lone 3 59 - 4 - Peak 7504 from nnoeabs.peaks (8.09, 7.56, 116.39 ppm; 3.15 A): 2 out of 4 assignments used, quality = 0.70: * H ASN 87 + H GLN 86 OK 65 100 - 66 - 4.5=34, 7523/3.0=13...(11) H LYS 52 + H GLN 86 OK 13 100 - 13 - 3333/3.0=3, 3351/4.0=2...(6) H THR 8 - H GLN 86 lone 6 88 - 7 - 3333/3.0=2 H LEU 109 - H GLN 86 lone 2 68 - 2 - Peak 7505 from nnoeabs.peaks (6.76, 6.76, 112.58 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 86 + HE21 GLN 86 OK 100 100 - 100 HE21 GLN 89 - HE21 GLN 89 OK 42 42 - 100 Peak 7506 from nnoeabs.peaks (7.56, 6.76, 112.58 ppm; 3.52 A): 5 out of 18 assignments used, quality = 0.82: * H GLN 86 + HE21 GLN 86 OK 55 100 - 55 - 7501/3.5=15, 6.8=14...(8) H LEU 83 + HE21 GLN 86 OK 24 65 - 36 - 4.7/10583=9, 3.0/10138=6...(11) HD21 ASN 78 + HE21 GLN 86 OK 24 100 - 24 - 7126=4, 3.5/10029=3...(9) H GLN 49 + HE21 GLN 86 OK 21 99 - 22 - 9352/1.7=5, 4.9/1378=3...(10) HD22 ASN 87 + HE21 GLN 86 OK 14 99 - 14 - 3.5/10033=5, 7544/5.8=2...(5) H GLU 75 - HE21 GLN 86 poor 9 82 - 10 - 3.0/10496=2, 9944=1 H GLN 86 - HE21 GLN 89 lone 5 55 - 9 - 4.0/10951=1, 7499/4.5=1 HD21 ASN 78 - HE21 GLN 89 lone 3 54 - 6 - 7126=1 H GLN 49 - HE21 GLN 89 lone 3 52 - 6 - 4.9/1378=1, 4.9/1386=1 H ALA 95 - HE21 GLN 86 lone 3 88 - 3 - H ASN 68 - HE21 GLN 86 lone 2 70 - 3 - H GLU 75 - HE21 GLN 89 lone 2 39 - 6 - 3.0/10496=1 H LEU 83 - HE21 GLN 89 lone 2 29 - 7 - 4.7/10583=3 H ARG 44 - HE21 GLN 86 lone 1 70 - 2 - HD22 ASN 87 - HE21 GLN 89 lone 1 52 - 1 - H ASN 68 - HE21 GLN 89 lone 0 31 - 2 - H ARG 44 - HE21 GLN 89 lone 0 31 - 1 - H ALA 95 - HE21 GLN 89 lone 0 43 - 1 - Peak 7508 from nnoeabs.peaks (2.27, 6.76, 112.58 ppm; 3.54 A): 3 out of 32 assignments used, quality = 0.99: HG2 GLN 86 + HE21 GLN 86 OK 92 92 - 100 - 3.5=100 * HB2 GLN 86 + HE21 GLN 86 OK 79 100 - 79 - 4.6=47, 3.0/7511=20...(10) HG2 GLN 89 + HE21 GLN 89 OK 46 46 - 100 - 3.5=100 HG3 GLN 89 - HE21 GLN 89 OK 37 37 - 100 - 3.5=100 HB3 GLN 49 - HE21 GLN 86 OK 30 96 - 32 - 9359/1.7=5, 2.9/1378=5...(14) HG2 GLN 49 - HE21 GLN 86 OK 22 71 - 32 - 1378=6, 1.8/1386=5...(14) HG2 GLN 96 - HE21 GLN 89 OK 21 55 - 39 - ~2677=4, 7597/1.7=4...(20) HG2 GLN 96 - HE21 GLN 86 OK 15 100 - 15 - 7516/1.7=2, ~10958=2...(7) HG2 GLN 89 - HE21 GLN 86 OK 14 93 - 15 - 4.0/10454=2, 7516/1.7=2...(6) HB2 GLU 75 - HE21 GLN 86 OK 13 100 - 13 - 3.0/10496=2, 3339/3.5=1...(4) HB3 GLU 75 - HE21 GLN 86 OK 13 100 - 13 - 3.0/10496=2, 3339/3.5=1...(4) HG3 GLN 89 - HE21 GLN 86 OK 12 79 - 15 - 4.0/10454=2, 3.0/7509=1...(6) HB2 GLN 86 - HE21 GLN 89 poor 10 55 - 18 - 1.8/10951=2, 3.0/3367=2...(5) HG2 GLN 86 - HE21 GLN 89 poor 7 45 - 16 - 1.8/3367=2, 3.0/10951=2...(5) HB2 GLN 19 - HE21 GLN 86 lone 5 100 - 5 - HB2 GLN 19 - HE21 GLN 89 lone 5 55 - 10 - HB3 GLN 49 - HE21 GLN 89 lone 5 49 - 10 - 2.9/1378=2, 2.9/1386=2 HB3 GLN 72 - HE21 GLN 86 lone 4 98 - 4 - HG2 GLN 49 - HE21 GLN 89 poor 4 32 - 13 - 1378=2, 1.8/1386=2...(5) HB2 GLU 75 - HE21 GLN 89 lone 3 54 - 6 - 3.0/10496=1 HB3 GLU 75 - HE21 GLN 89 lone 3 54 - 6 - 3.0/10496=1 HG3 GLU 54 - HE21 GLN 86 lone 3 100 - 3 - HG2 GLN 72 - HE21 GLN 86 lone 3 79 - 4 - HG3 GLU 94 - HE21 GLN 86 lone 3 98 - 3 - HG3 GLU 54 - HE21 GLN 89 lone 2 54 - 4 - HG2 GLU 101 - HE21 GLN 86 lone 2 95 - 2 - HG3 GLU 101 - HE21 GLN 86 lone 2 94 - 2 - HG3 GLU 94 - HE21 GLN 89 lone 2 51 - 3 - HB3 GLN 72 - HE21 GLN 89 lone 1 51 - 2 - HG2 GLU 101 - HE21 GLN 89 lone 1 48 - 1 - HG3 GLU 101 - HE21 GLN 89 lone 1 47 - 1 - HG2 GLN 72 - HE21 GLN 89 lone 0 37 - 1 - Peak 7509 from nnoeabs.peaks (1.83, 6.76, 112.58 ppm; 4.55 A): 1 out of 20 assignments used, quality = 1.00: * HB3 GLN 86 + HE21 GLN 86 OK 100 100 - 100 - 4.6=100 HB2 GLN 89 - HE21 GLN 89 OK 39 39 - 100 - 4.5=100 HB3 GLU 110 - HE21 GLN 86 OK 21 100 - 21 - 10951=4, 3348/3.5=4...(7) HB2 GLN 89 - HE21 GLN 86 OK 19 82 - 24 - 7517/1.7=4, 3.0/10454=4...(10) HB VAL 76 - HE21 GLN 86 OK 19 97 - 20 - 7517/1.7=4, 9963/4.6=2...(9) HB3 GLN 86 - HE21 GLN 89 OK 16 55 - 29 - 10951=4, 3.0/3367=3...(13) HB ILE 67 - HE21 GLN 86 OK 11 92 - 12 - 7517/1.7=2...(5) HB3 LEU 12 - HE21 GLN 86 poor 9 75 - 12 - 7517/1.7=2, 3.0/10044=2...(6) HB VAL 76 - HE21 GLN 89 poor 8 50 - 16 - 9963/3.5=3, ~9915=3...(6) HB3 GLU 56 - HE21 GLN 86 lone 6 100 - 6 - 7517/1.7=1 HB2 LEU 17 - HE21 GLN 86 lone 5 82 - 6 - 7517/1.7=1 HB3 GLU 110 - HE21 GLN 89 lone 4 55 - 6 - 10951=1 HB VAL 29 - HE21 GLN 86 lone 4 94 - 4 - HB3 LEU 12 - HE21 GLN 89 lone 2 35 - 6 - HB VAL 103 - HE21 GLN 86 lone 1 61 - 2 - HB3 GLU 56 - HE21 GLN 89 lone 1 55 - 2 - HB ILE 67 - HE21 GLN 89 lone 1 45 - 2 - HB2 LEU 17 - HE21 GLN 89 lone 1 39 - 2 - HB VAL 29 - HE21 GLN 89 lone 1 47 - 2 - HB VAL 103 - HE21 GLN 89 lone 0 27 - 1 - Peak 7510 from nnoeabs.peaks (2.29, 6.76, 112.58 ppm; 3.36 A): 2 out of 32 assignments used, quality = 0.98: * HG2 GLN 86 + HE21 GLN 86 OK 95 100 - 95 - 3.5=87, 1.8/7511=25...(11) HB2 GLN 86 + HE21 GLN 86 OK 67 92 - 73 - 4.6=40, 3.0/7511=18...(10) HG2 GLN 49 - HE21 GLN 86 OK 30 98 - 32 - 1378=7, 1.8/1386=4...(14) HG2 GLN 89 - HE21 GLN 89 OK 24 26 - 91 - 3.5=90, 3512/4.5=4...(9) HB3 GLN 49 - HE21 GLN 86 OK 18 68 - 26 - 2.9/1378=5, 2.9/1386=3...(11) HG2 GLN 96 - HE21 GLN 89 OK 15 45 - 33 - ~2677=3, ~11186=3...(14) HG2 GLN 96 - HE21 GLN 86 OK 12 92 - 14 - 7518/1.7=2, ~10958=2...(7) HB3 GLU 75 - HE21 GLN 86 OK 11 97 - 11 - 3.0/10496=2, 7518/1.7=1 HB2 GLU 75 - HE21 GLN 86 OK 11 96 - 11 - 3.0/10496=2, 7518/1.7=1 HG2 GLN 89 - HE21 GLN 86 poor 8 59 - 13 - 4.0/10454=2, 7516/1.7=1...(6) HG2 GLN 86 - HE21 GLN 89 poor 8 55 - 14 - 1.8/3367=2, 3.0/10951=2...(5) HG2 GLN 49 - HE21 GLN 89 poor 7 51 - 13 - 1378=3, 1.8/1386=2...(5) HB2 GLN 86 - HE21 GLN 89 poor 7 45 - 14 - 1.8/10951=2, 3.0/3367=2 HB3 GLN 72 - HE21 GLN 86 lone 4 100 - 4 - HB2 GLN 19 - HE21 GLN 86 lone 4 88 - 4 - HG2 GLN 72 - HE21 GLN 86 lone 4 99 - 4 - HB2 GLN 19 - HE21 GLN 89 lone 3 43 - 7 - HB3 GLU 75 - HE21 GLN 89 lone 2 50 - 5 - HB2 GLU 75 - HE21 GLN 89 lone 2 49 - 5 - HB3 GLN 49 - HE21 GLN 89 lone 2 30 - 8 - 2.9/1378=2, 2.9/1386=2 HG3 GLU 54 - HE21 GLN 86 lone 2 87 - 3 - HG2 GLU 101 - HE21 GLN 86 lone 2 100 - 2 - HG3 GLU 101 - HE21 GLN 86 lone 2 100 - 2 - HG3 GLU 94 - HE21 GLN 86 lone 2 73 - 2 - HG3 GLU 54 - HE21 GLN 89 lone 1 42 - 2 - HB3 GLN 72 - HE21 GLN 89 lone 1 54 - 1 - HG3 GLU 94 - HE21 GLN 89 lone 1 33 - 2 - HG2 GLN 72 - HE21 GLN 89 lone 1 53 - 1 - HG2 GLU 101 - HE21 GLN 89 lone 1 55 - 1 - HG3 GLU 101 - HE21 GLN 89 lone 1 55 - 1 - HB2 ASP 26 - HE21 GLN 86 lone 0 65 - 1 - HB2 ASP 26 - HE21 GLN 89 lone 0 29 - 0 - Peak 7511 from nnoeabs.peaks (2.50, 6.76, 112.58 ppm; 3.25 A): 2 out of 10 assignments used, quality = 0.92: * HG3 GLN 86 + HE21 GLN 86 OK 90 100 - 90 - 3.5=78, 7519/1.7=25...(10) HG3 GLN 81 + HE21 GLN 86 OK 21 99 - 22 - 7519/1.7=6, 3357/3.5=4...(7) HG3 GLN 86 - HE21 GLN 89 poor 7 55 - 13 - 3367=2, 3.0/10951=1...(4) HB3 TYR 39 - HE21 GLN 86 lone 5 100 - 5 - 7519/1.7=1 HE3 LYS 13 - HE21 GLN 86 lone 5 91 - 5 - 7519/1.7=2 HB2 ASP 53 - HE21 GLN 86 lone 3 85 - 4 - 7519/1.7=1 HG3 GLN 81 - HE21 GLN 89 lone 1 53 - 1 - HB3 TYR 39 - HE21 GLN 89 lone 0 54 - 1 - HB2 ASP 53 - HE21 GLN 89 lone 0 41 - 1 - HE3 LYS 13 - HE21 GLN 89 lone 0 45 - 1 - Peak 7512 from nnoeabs.peaks (7.27, 6.76, 112.58 ppm; 2.40 A): 1 out of 26 assignments used, quality = 1.00: * HE22 GLN 86 + HE21 GLN 86 OK 100 100 - 100 - 1.7=100 HE22 GLN 86 - HE21 GLN 89 lone 4 55 - 8 - 7520=3 QE PHE 10 - HE21 GLN 86 lone 2 90 - 2 - HE3 TRP 48 - HE21 GLN 86 lone 2 100 - 2 - QE PHE 79 - HE21 GLN 86 lone 2 70 - 2 - QD PHE 99 - HE21 GLN 86 lone 1 79 - 2 - HH2 TRP 42 - HE21 GLN 86 lone 1 100 - 1 - HZ PHE 79 - HE21 GLN 86 lone 1 88 - 1 - HH2 TRP 60 - HE21 GLN 86 lone 1 97 - 1 - HH2 TRP 60 - HE21 GLN 89 lone 1 50 - 2 - HE3 TRP 80 - HE21 GLN 86 lone 1 79 - 1 - H PHE 99 - HE21 GLN 86 lone 1 96 - 1 - HE3 TRP 60 - HE21 GLN 86 lone 1 81 - 1 - QE PHE 104 - HE21 GLN 86 lone 1 59 - 1 - HE3 TRP 60 - HE21 GLN 89 lone 1 38 - 1 - H ASN 20 - HE21 GLN 86 lone 0 59 - 1 - H ASN 20 - HE21 GLN 89 lone 0 26 - 2 - QD PHE 99 - HE21 GLN 89 lone 0 37 - 1 - HE3 TRP 48 - HE21 GLN 89 lone 0 55 - 0 - HH2 TRP 42 - HE21 GLN 89 lone 0 54 - 0 - QE PHE 10 - HE21 GLN 89 lone 0 44 - 0 - H PHE 99 - HE21 GLN 89 lone 0 49 - 0 - QE PHE 79 - HE21 GLN 89 lone 0 31 - 0 - HZ PHE 79 - HE21 GLN 89 lone 0 43 - 0 - HE3 TRP 80 - HE21 GLN 89 lone 0 37 - 0 - QE PHE 104 - HE21 GLN 89 lone 0 26 - 0 - Peak 7513 from nnoeabs.peaks (7.27, 7.27, 112.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 86 + HE22 GLN 86 OK 100 100 - 100 Peak 7515 from nnoeabs.peaks (4.31, 7.27, 112.58 ppm; 4.91 A): 3 out of 5 assignments used, quality = 0.94: * HA GLN 86 + HE22 GLN 86 OK 89 100 - 89 - 5.8=60, 3330/3.5=28...(11) HA ASN 87 + HE22 GLN 86 OK 38 82 - 46 - 3.0/10032=11, 3362/3.5=9...(7) HA LYS 31 + HE22 GLN 86 OK 12 100 - 11 - 3344/4.6=2, 3362/3.5=2...(4) HA THR 5 - HE22 GLN 86 lone 3 81 - 3 - HA ALA 3 - HE22 GLN 86 lone 2 73 - 2 - Peak 7516 from nnoeabs.peaks (2.27, 7.27, 112.58 ppm; 3.62 A): 2 out of 16 assignments used, quality = 0.98: HG2 GLN 86 + HE22 GLN 86 OK 92 92 - 100 - 3.5=100 * HB2 GLN 86 + HE22 GLN 86 OK 78 100 - 78 - 4.6=50, 3.0/7519=22...(8) HB3 GLN 49 - HE22 GLN 86 OK 33 96 - 34 - 9359=6, 1.8/9357=5...(14) HG2 GLN 49 - HE22 GLN 86 OK 23 71 - 33 - 2.9/9359=5, 1378/1.7=5...(14) HG2 GLN 96 - HE22 GLN 86 OK 22 100 - 22 - 3.5/10958=3, 4.2/10030=3...(8) HG2 GLN 89 - HE22 GLN 86 OK 15 93 - 16 - 3.0/7517=2, 3.5/7520=2...(5) HG3 GLN 89 - HE22 GLN 86 OK 12 79 - 15 - 3.0/7517=2, 3.5/7520=2 HB2 GLU 75 - HE22 GLN 86 OK 12 100 - 12 - 3339/3.5=1, ~10496=1, 7508/1.7=1 HB3 GLU 75 - HE22 GLN 86 OK 12 100 - 12 - 3339/3.5=1, ~10496=1, 7508/1.7=1 HB2 GLN 19 - HE22 GLN 86 lone 6 100 - 6 - HB3 GLN 72 - HE22 GLN 86 lone 5 98 - 5 - HG2 GLN 72 - HE22 GLN 86 lone 4 79 - 5 - HG3 GLU 54 - HE22 GLN 86 lone 4 100 - 4 - HG3 GLU 94 - HE22 GLN 86 lone 3 98 - 3 - HG2 GLU 101 - HE22 GLN 86 lone 2 95 - 2 - HG3 GLU 101 - HE22 GLN 86 lone 2 94 - 2 - Peak 7517 from nnoeabs.peaks (1.83, 7.27, 112.58 ppm; 4.69 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLN 86 + HE22 GLN 86 OK 100 100 - 100 - 4.6=100 HB2 GLN 89 - HE22 GLN 86 OK 21 82 - 26 - 7509/1.7=3, ~10454=3...(11) HB VAL 76 - HE22 GLN 86 OK 19 97 - 20 - 2.1/11255=3, 7509/1.7=3...(9) HB3 GLU 110 - HE22 GLN 86 OK 18 100 - 18 - 3348/3.5=4, 10951/1.7=4...(6) HB ILE 67 - HE22 GLN 86 OK 11 92 - 12 - 7509/1.7=2, ~9735=1...(7) HB3 LEU 12 - HE22 GLN 86 poor 10 75 - 13 - 3.0/10047=2, 3364/3.5=2...(6) HB3 GLU 56 - HE22 GLN 86 lone 6 100 - 6 - HB2 LEU 17 - HE22 GLN 86 lone 6 82 - 7 - HB VAL 29 - HE22 GLN 86 lone 4 94 - 4 - HB VAL 103 - HE22 GLN 86 lone 2 61 - 3 - Peak 7518 from nnoeabs.peaks (2.29, 7.27, 112.58 ppm; 3.36 A): 2 out of 16 assignments used, quality = 0.98: * HG2 GLN 86 + HE22 GLN 86 OK 95 100 - 95 - 3.5=87, 1.8/7519=27...(12) HB2 GLN 86 + HE22 GLN 86 OK 65 92 - 70 - 4.6=40, 3.0/7519=20...(8) HG2 GLN 49 - HE22 GLN 86 OK 30 98 - 31 - 1378/1.7=6, 2.9/9359=4...(12) HB3 GLN 49 - HE22 GLN 86 OK 18 68 - 27 - 1.8/9357=4, 9359=3...(11) HG2 GLN 96 - HE22 GLN 86 OK 17 92 - 19 - 3.5/10958=3, 4.2/10030=3...(8) HB3 GLU 75 - HE22 GLN 86 poor 10 97 - 10 - ~10496=1, 3339/3.5=1, 7510/1.7=1 HB2 GLU 75 - HE22 GLN 86 lone 10 96 - 10 - ~10496=1, 3339/3.5=1, 7510/1.7=1 HG2 GLN 89 - HE22 GLN 86 poor 8 59 - 14 - 3.0/7517=2, 3.5/7520=1...(4) HG2 GLN 72 - HE22 GLN 86 lone 4 99 - 4 - HB3 GLN 72 - HE22 GLN 86 lone 4 100 - 4 - HB2 GLN 19 - HE22 GLN 86 lone 4 88 - 4 - HG3 GLU 54 - HE22 GLN 86 lone 2 87 - 3 - HG2 GLU 101 - HE22 GLN 86 lone 2 100 - 2 - HG3 GLU 101 - HE22 GLN 86 lone 2 100 - 2 - HG3 GLU 94 - HE22 GLN 86 lone 2 73 - 2 - HB2 ASP 26 - HE22 GLN 86 lone 0 65 - 1 - Peak 7519 from nnoeabs.peaks (2.50, 7.27, 112.58 ppm; 3.23 A): 2 out of 5 assignments used, quality = 0.91: * HG3 GLN 86 + HE22 GLN 86 OK 89 100 - 89 - 3.5=77, 7511/1.7=24...(9) HG3 GLN 81 + HE22 GLN 86 OK 22 99 - 23 - 7511/1.7=5, 3368=5...(7) HE3 LYS 13 - HE22 GLN 86 lone 5 91 - 6 - 7511/1.7=1 HB3 TYR 39 - HE22 GLN 86 lone 5 100 - 5 - 7511/1.7=1 HB2 ASP 53 - HE22 GLN 86 lone 3 85 - 4 - Peak 7520 from nnoeabs.peaks (6.76, 7.27, 112.58 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HE21 GLN 86 + HE22 GLN 86 OK 100 100 - 100 - 1.7=100 HE21 GLN 49 - HE22 GLN 86 OK 11 98 - 11 - 4.5/9359=1, 6570/3.5=1...(5) HD22 ASN 78 - HE22 GLN 86 lone 9 96 - 9 - ~7506=1, ~7126=1...(4) HE21 GLN 89 - HE22 GLN 86 lone 6 87 - 7 - 7512=2 Peak 7521 from nnoeabs.peaks (8.09, 8.09, 117.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + H ASN 87 OK 100 100 - 100 Peak 7522 from nnoeabs.peaks (7.56, 8.09, 117.37 ppm; 3.15 A): 3 out of 9 assignments used, quality = 0.88: * H GLN 86 + H ASN 87 OK 67 100 - 67 - 7504=38, 3.0/7523=13...(11) HD22 ASN 87 + H ASN 87 OK 53 99 - 54 - 5.7=17, 3.5/3377=14...(7) H GLN 49 + H ASN 87 OK 24 99 - 24 - 4.6/6597=6, 3.0/1354=3...(11) HD21 ASN 78 - H ASN 87 lone 8 100 - 8 - 3325/3.6=2, 3343/4.6=1 H LEU 83 - H ASN 87 poor 7 65 - 11 - 4.5/6678=2, 5.1/10050=1 H GLU 75 - H ASN 87 lone 6 82 - 7 - H ALA 95 - H ASN 87 lone 3 88 - 3 - H ASN 68 - H ASN 87 lone 2 70 - 3 - H ARG 44 - H ASN 87 lone 1 70 - 2 - Peak 7523 from nnoeabs.peaks (4.31, 8.09, 117.37 ppm; 2.81 A): 2 out of 5 assignments used, quality = 0.93: HA ASN 87 + H ASN 87 OK 78 82 - 94 - 2.9=88, 3.0/3377=13...(15) * HA GLN 86 + H ASN 87 OK 70 100 - 70 - 3.6=49, 3.0/7504=15...(13) HA LYS 31 - H ASN 87 lone 5 100 - 5 - HA THR 5 - H ASN 87 lone 1 81 - 1 - HA ALA 3 - H ASN 87 lone 0 73 - 1 - Peak 7524 from nnoeabs.peaks (2.27, 8.09, 117.37 ppm; 4.33 A): 2 out of 16 assignments used, quality = 0.99: * HB2 GLN 86 + H ASN 87 OK 96 100 - 96 - 4.6=81, 4.0/7504=25...(12) HG2 GLN 86 + H ASN 87 OK 84 92 - 92 - 4.9=70, 1.8/3369=20...(13) HB3 GLN 49 - H ASN 87 OK 38 96 - 40 - 4.3/6597=15, 1372/4.6=5...(10) HG2 GLN 49 - H ASN 87 OK 19 71 - 27 - 1380/4.6=4, 4.0/1354=4...(10) HB2 GLU 75 - H ASN 87 OK 18 100 - 18 - 3342=4, 1.8/3342=3...(7) HB3 GLU 75 - H ASN 87 OK 18 100 - 18 - 3342=4, 1.8/3342=3...(7) HG2 GLN 89 - H ASN 87 OK 12 93 - 13 - 3.0/7525=3, 10069/4.6=2...(5) HG2 GLN 96 - H ASN 87 OK 11 100 - 11 - 3360=2, 3353/3.6=2...(4) HB2 GLN 19 - H ASN 87 lone 10 100 - 10 - 3342=2, 10069/4.6=1, 3335/3.6=1 HG3 GLN 89 - H ASN 87 lone 8 79 - 10 - 3.0/7525=3, 1.8/3360=2 HB3 GLN 72 - H ASN 87 lone 7 98 - 7 - 3.0/3360=1 HG2 GLN 72 - H ASN 87 lone 6 79 - 7 - 3360=1 HG3 GLU 54 - H ASN 87 lone 6 100 - 5 - 5.2/6678=1 HG3 GLU 94 - H ASN 87 lone 5 98 - 6 - 2622/4.5=1 HG2 GLU 101 - H ASN 87 lone 2 95 - 3 - HG3 GLU 101 - H ASN 87 lone 2 94 - 3 - Peak 7525 from nnoeabs.peaks (1.83, 8.09, 117.37 ppm; 4.34 A): 1 out of 10 assignments used, quality = 0.95: * HB3 GLN 86 + H ASN 87 OK 95 100 - 96 - 4.6=82, 4.0/7504=25...(12) HB3 GLU 110 - H ASN 87 OK 21 100 - 21 - 3351=5, 3328/3.6=4...(8) HB2 GLN 89 - H ASN 87 OK 16 82 - 19 - 10068/4.6=4, 3328/3.6=3...(8) HB VAL 76 - H ASN 87 OK 14 97 - 14 - 3328/3.6=2, 9963/4.6=2...(5) HB ILE 67 - H ASN 87 poor 9 92 - 10 - 7499/4.5=2, 3328/3.6=2 HB3 LEU 12 - H ASN 87 poor 9 75 - 12 - 10068/4.6=2, 3328/3.6=2...(4) HB2 LEU 17 - H ASN 87 lone 6 82 - 7 - HB3 GLU 56 - H ASN 87 lone 5 100 - 5 - HB VAL 29 - H ASN 87 lone 3 94 - 3 - HB VAL 103 - H ASN 87 lone 2 61 - 2 - Peak 7526 from nnoeabs.peaks (2.29, 8.09, 117.37 ppm; 4.28 A): 2 out of 16 assignments used, quality = 0.99: * HG2 GLN 86 + H ASN 87 OK 91 100 - 91 - 4.9=68, 1.8/3369=19...(14) HB2 GLN 86 + H ASN 87 OK 87 92 - 95 - 4.6=78, 4.0/7504=25...(12) HG2 GLN 49 - H ASN 87 OK 29 98 - 30 - 1380/4.6=6, 9360/4.5=4...(10) HB3 GLN 49 - H ASN 87 OK 24 68 - 36 - 4.3/6597=14, 3.0/1354=5...(10) HB3 GLU 75 - H ASN 87 OK 17 97 - 17 - 3342=3, 1.8/3342=3...(7) HB2 GLU 75 - H ASN 87 OK 17 96 - 17 - 3342=3, 1.8/3342=3...(7) HG2 GLN 96 - H ASN 87 OK 10 92 - 11 - 3360=2, 3353/3.6=2...(5) HB2 GLN 19 - H ASN 87 lone 8 88 - 9 - 3342=2, 10069/4.6=1 HG2 GLN 89 - H ASN 87 poor 8 59 - 13 - 3.0/7525=3, 10069/4.6=2...(6) HG2 GLN 72 - H ASN 87 lone 8 99 - 8 - 3360=2 HB3 GLN 72 - H ASN 87 lone 7 100 - 7 - 3.0/3360=1 HG3 GLU 54 - H ASN 87 lone 4 87 - 5 - 5.2/6678=1 HG3 GLU 94 - H ASN 87 lone 3 73 - 5 - HG2 GLU 101 - H ASN 87 lone 3 100 - 3 - HG3 GLU 101 - H ASN 87 lone 3 100 - 3 - HB2 ASP 26 - H ASN 87 lone 1 65 - 1 - Peak 7527 from nnoeabs.peaks (2.50, 8.09, 117.37 ppm; 5.19 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLN 86 + H ASN 87 OK 100 100 - 100 - 4.9=100 HG3 GLN 81 - H ASN 87 OK 40 99 - 41 - 3330/3.6=9, 3369=9...(8) HB2 ASP 53 - H ASN 87 OK 14 85 - 16 - 4.0/6660=6, 4.5/6678=2...(6) HB3 TYR 39 - H ASN 87 OK 11 100 - 10 - 3330/3.6=2, 7501/4.5=2...(5) HE3 LYS 13 - H ASN 87 OK 10 91 - 11 - 3330/3.6=2, 3348/4.6=2...(5) Peak 7530 from nnoeabs.peaks (4.28, 8.09, 117.37 ppm; 2.67 A): 2 out of 7 assignments used, quality = 0.94: * HA ASN 87 + H ASN 87 OK 87 100 - 88 - 2.9=76, 3.0/3377=12...(16) HA GLN 86 + H ASN 87 OK 52 82 - 64 - 3.6=42, 3.0/7504=13...(14) HA LEU 109 - H ASN 87 lone 5 92 - 6 - HA LYS 31 - H ASN 87 lone 3 77 - 4 - HA ILE 28 - H ASN 87 lone 1 81 - 1 - HA ALA 24 - H ASN 87 lone 1 82 - 1 - HA VAL 102 - H ASN 87 lone 1 61 - 1 - Peak 7531 from nnoeabs.peaks (2.69, 8.09, 117.37 ppm; 3.40 A): 2 out of 6 assignments used, quality = 0.89: * HB2 ASN 87 + H ASN 87 OK 87 100 - 87 - 4.0=61, 3.0/3370=25...(10) HE2 LYS 84 + H ASN 87 OK 19 100 - 20 - 6.0/10051=4, 3372/2.9=4...(9) HB2 ASP 82 - H ASN 87 lone 7 98 - 7 - 3372/2.9=2 HB2 PHE 40 - H ASN 87 lone 3 79 - 3 - HB3 PHE 10 - H ASN 87 lone 2 73 - 2 - HB3 ASP 65 - H ASN 87 lone 1 59 - 1 - Peak 7532 from nnoeabs.peaks (3.11, 8.09, 117.37 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.93: * HB3 ASN 87 + H ASN 87 OK 93 100 - 93 - 4.0=72, 1.8/3377=29...(13) HB3 ASN 71 - H ASN 87 OK 27 100 - 28 - 3373/2.9=7, 3384=7...(6) HB2 HIS 7 - H ASN 87 OK 13 100 - 13 - 3158/3.6=3, 83=2...(6) HB2 TRP 16 - H ASN 87 lone 7 84 - 9 - 1.8/10051=3, ~10052=2 HB3 PHE 99 - H ASN 87 lone 4 99 - 4 - 3373/2.9=1 Peak 7535 from nnoeabs.peaks (8.04, 8.09, 117.37 ppm; 2.65 A): 2 out of 3 assignments used, quality = 0.64: * H LYS 88 + H ASN 87 OK 46 100 - 46 - 4.6=19, 3376/2.9=14...(9) H GLN 50 + H ASN 87 OK 33 100 - 33 - 6597=19, 3376/2.9=4...(9) H THR 8 - H ASN 87 lone 7 87 - 8 - 3376/2.9=2, 6050/4.0=1 Peak 7536 from nnoeabs.peaks (6.82, 6.82, 112.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 87 + HD21 ASN 87 OK 100 100 - 100 Peak 7537 from nnoeabs.peaks (8.09, 6.82, 112.57 ppm; 4.94 A): 1 out of 4 assignments used, quality = 0.95: * H ASN 87 + HD21 ASN 87 OK 95 100 - 95 - 5.7=66, 7531/3.5=31...(9) H LYS 52 - HD21 ASN 87 OK 23 100 - 23 - 7543/1.7=7, 3377/3.5=6...(4) H THR 8 - HD21 ASN 87 OK 19 88 - 21 - 7543/1.7=6, 6050/3.5=5...(5) H LEU 109 - HD21 ASN 87 poor 9 68 - 13 - 7543/1.7=3, 3.0/7538=3...(6) Peak 7538 from nnoeabs.peaks (4.28, 6.82, 112.57 ppm; 4.51 A): 1 out of 7 assignments used, quality = 1.00: * HA ASN 87 + HD21 ASN 87 OK 100 100 - 100 - 4.4=100 HA GLN 86 - HD21 ASN 87 OK 35 82 - 43 - 3.6/7537=16, 7544/1.7=10...(7) HA LEU 109 - HD21 ASN 87 OK 10 92 - 11 - 7544/1.7=3, 3378/3.5=2...(6) HA LYS 31 - HD21 ASN 87 lone 3 77 - 3 - HA ALA 24 - HD21 ASN 87 lone 2 82 - 3 - HA ILE 28 - HD21 ASN 87 lone 2 81 - 2 - HA VAL 102 - HD21 ASN 87 lone 2 61 - 3 - Peak 7539 from nnoeabs.peaks (2.69, 6.82, 112.57 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.99: * HB2 ASN 87 + HD21 ASN 87 OK 99 100 - 99 - 3.5=95, 7545/1.7=31...(8) HE2 LYS 84 - HD21 ASN 87 OK 14 100 - 14 - 7545/1.7=4, 1.8/11007=3...(5) HB2 ASP 82 - HD21 ASN 87 lone 8 98 - 8 - 7545/1.7=3, 3372/4.4=1 HB3 PHE 10 - HD21 ASN 87 lone 2 73 - 2 - HB2 PHE 40 - HD21 ASN 87 lone 2 79 - 2 - HB3 ASP 65 - HD21 ASN 87 lone 1 59 - 1 - Peak 7540 from nnoeabs.peaks (3.11, 6.82, 112.57 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.98: * HB3 ASN 87 + HD21 ASN 87 OK 98 100 - 98 - 3.5=94, 1.8/7539=28...(9) HB3 ASN 71 - HD21 ASN 87 OK 40 100 - 41 - 7546/1.7=10, 1.8/2260=7...(10) HB2 HIS 7 - HD21 ASN 87 lone 8 100 - 8 - 7546/1.7=2, 4.6/7537=1...(4) HB3 PHE 99 - HD21 ASN 87 lone 5 99 - 5 - 7546/1.7=1 HB2 TRP 16 - HD21 ASN 87 lone 3 84 - 3 - Peak 7541 from nnoeabs.peaks (7.55, 6.82, 112.57 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * HD22 ASN 87 + HD21 ASN 87 OK 100 100 - 100 - 1.7=100 H GLN 86 - HD21 ASN 87 OK 12 99 - 12 - 4.5/7537=3, 3382/3.5=2...(6) H GLN 49 - HD21 ASN 87 lone 3 91 - 3 - H LEU 83 - HD21 ASN 87 lone 2 85 - 2 - H GLU 75 - HD21 ASN 87 lone 1 96 - 1 - H ALA 95 - HD21 ASN 87 lone 1 98 - 1 - HD21 ASN 78 - HD21 ASN 87 lone 1 96 - 1 - Peak 7542 from nnoeabs.peaks (7.55, 7.55, 112.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 87 + HD22 ASN 87 OK 100 100 - 100 Peak 7543 from nnoeabs.peaks (8.09, 7.55, 112.57 ppm; 4.66 A): 3 out of 4 assignments used, quality = 0.93: * H ASN 87 + HD22 ASN 87 OK 89 100 - 89 - 5.7=55, 7531/3.5=29...(12) H LYS 52 + HD22 ASN 87 OK 23 100 - 23 - 3377/3.5=6, 7537/1.7=6...(5) H THR 8 + HD22 ASN 87 OK 18 88 - 20 - 7537/1.7=5, 6050/3.5=5...(5) H LEU 109 - HD22 ASN 87 poor 8 68 - 12 - 3.0/7544=2, 7537/1.7=2...(6) Peak 7544 from nnoeabs.peaks (4.28, 7.55, 112.57 ppm; 4.28 A): 1 out of 7 assignments used, quality = 0.98: * HA ASN 87 + HD22 ASN 87 OK 98 100 - 98 - 4.4=91, 3.0/7545=31...(8) HA GLN 86 - HD22 ASN 87 OK 38 82 - 46 - 3.6/7543=16, 7538/1.7=8...(11) HA LEU 109 - HD22 ASN 87 poor 10 92 - 10 - 7538/1.7=2, 3378/3.5=2...(5) HA LYS 31 - HD22 ASN 87 lone 3 77 - 3 - HA ALA 24 - HD22 ASN 87 lone 2 82 - 2 - HA ILE 28 - HD22 ASN 87 lone 2 81 - 2 - HA VAL 102 - HD22 ASN 87 lone 2 61 - 3 - Peak 7545 from nnoeabs.peaks (2.69, 7.55, 112.57 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.92: * HB2 ASN 87 + HD22 ASN 87 OK 91 100 - 91 - 3.5=77, 7539/1.7=25...(6) HE2 LYS 84 + HD22 ASN 87 OK 12 100 - 12 - 7539/1.7=4, 3372/4.4=2...(6) HB2 ASP 82 - HD22 ASN 87 lone 9 98 - 9 - 7539/1.7=2, 10374=2 HB2 PHE 40 - HD22 ASN 87 lone 2 79 - 2 - HB3 PHE 10 - HD22 ASN 87 lone 1 73 - 2 - HB3 ASP 65 - HD22 ASN 87 lone 0 59 - 1 - Peak 7546 from nnoeabs.peaks (3.11, 7.55, 112.57 ppm; 3.22 A): 2 out of 5 assignments used, quality = 0.94: * HB3 ASN 87 + HD22 ASN 87 OK 91 100 - 91 - 3.5=77, 1.8/7545=27...(6) HB3 ASN 71 + HD22 ASN 87 OK 36 100 - 36 - 7540/1.7=8, 3389=7...(10) HB2 HIS 7 - HD22 ASN 87 lone 7 100 - 6 - 7540/1.7=2, 4.6/7543=1 HB3 PHE 99 - HD22 ASN 87 lone 4 99 - 4 - 7540/1.7=1 HB2 TRP 16 - HD22 ASN 87 lone 2 84 - 3 - Peak 7547 from nnoeabs.peaks (6.82, 7.55, 112.57 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HD21 ASN 87 + HD22 ASN 87 OK 100 100 - 100 - 1.7=100 HD21 ASN 71 - HD22 ASN 87 OK 13 95 - 13 - 3.5/7546=3, 3381/3.5=2...(7) HZ2 TRP 80 - HD22 ASN 87 lone 1 98 - 1 - HZ PHE 41 - HD22 ASN 87 lone 0 99 - 0 - HZ PHE 104 - HD22 ASN 87 lone 0 63 - 1 - HD1 TRP 42 - HD22 ASN 87 lone 0 100 - 0 - Peak 7548 from nnoeabs.peaks (8.04, 8.04, 118.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 88 + H LYS 88 OK 100 100 - 100 Peak 7549 from nnoeabs.peaks (8.09, 8.04, 118.59 ppm; 2.60 A): 2 out of 4 assignments used, quality = 0.55: * H ASN 87 + H LYS 88 OK 44 100 - 44 - 4.6=18, 2.9/3376=13...(9) H LYS 52 + H LYS 88 OK 19 100 - 19 - 6635=11, 3370/3.6=2...(5) H THR 8 - H LYS 88 lone 7 88 - 8 - 3370/3.6=1, 6050/4.3=1 H LEU 109 - H LYS 88 lone 3 68 - 4 - 3.0/1340=1 Peak 7550 from nnoeabs.peaks (4.28, 8.04, 118.59 ppm; 3.25 A): 3 out of 7 assignments used, quality = 0.92: * HA ASN 87 + H LYS 88 OK 88 100 - 88 - 3.6=75, 2.9/7549=19...(8) HA GLN 86 + H LYS 88 OK 24 82 - 29 - 3.6/7549=15, 3.0/10068=4...(7) HA LYS 31 + H LYS 88 OK 11 77 - 15 - 3.0/7557=3, 826/3.9=3...(6) HA LEU 109 - H LYS 88 lone 9 92 - 9 - 3.6/7564=2, 3.0/7549=1 HA ILE 28 - H LYS 88 lone 3 81 - 3 - HA ALA 24 - H LYS 88 lone 2 82 - 3 - HA VAL 102 - H LYS 88 lone 1 61 - 2 - Peak 7551 from nnoeabs.peaks (2.69, 8.04, 118.59 ppm; 4.64 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ASN 87 + H LYS 88 OK 100 100 - 100 - 4.3=100 HE2 LYS 84 + H LYS 88 OK 55 100 - 55 - 6.0/10053=9, 3.0/7558=7...(18) HB2 ASP 82 - H LYS 88 OK 14 98 - 14 - 10404/10594=3...(5) HB2 PHE 40 - H LYS 88 poor 9 79 - 11 - ~10771=2, 10403/3.9=1 HB3 PHE 10 - H LYS 88 lone 5 73 - 7 - HB3 ASP 65 - H LYS 88 lone 2 59 - 3 - Peak 7552 from nnoeabs.peaks (3.11, 8.04, 118.59 ppm; 4.46 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASN 87 + H LYS 88 OK 100 100 - 100 - 4.3=100 HB3 ASN 71 - H LYS 88 OK 30 100 - 30 - 3373/3.6=9, 3380/4.3=8...(8) HB2 HIS 7 - H LYS 88 OK 14 100 - 14 - 4.6/7549=3, 83=3...(6) HB2 TRP 16 - H LYS 88 lone 5 84 - 6 - 1.8/10053=2, 3373/3.6=2 HB3 PHE 99 - H LYS 88 lone 4 99 - 4 - 3373/3.6=1 Peak 7555 from nnoeabs.peaks (4.50, 8.04, 118.59 ppm; 4.01 A): 2 out of 11 assignments used, quality = 1.00: * HA LYS 88 + H LYS 88 OK 100 100 - 100 - 3.0=100 HA GLN 89 + H LYS 88 OK 59 100 - 59 - 2.9/7566=15, ~3401=11...(16) HA GLN 19 - H LYS 88 OK 15 100 - 15 - 3403/3.9=2, 3414/3.9=1...(7) HA ASN 68 - H LYS 88 OK 11 99 - 11 - 2149/4.3=2, 2149/7552=1...(4) HA PRO 100 - H LYS 88 lone 7 100 - 7 - HA TRP 60 - H LYS 88 lone 7 98 - 7 - 3490/4.6=1, 3403/3.9=1 HA SER 9 - H LYS 88 lone 4 79 - 5 - 2.9/6059=1 HA ALA 45 - H LYS 88 lone 4 97 - 4 - HA TYR 39 - H LYS 88 lone 4 84 - 4 - HA SER 4 - H LYS 88 lone 3 100 - 3 - HA SER 107 - H LYS 88 lone 3 95 - 3 - Peak 7556 from nnoeabs.peaks (1.39, 8.04, 118.59 ppm; 3.51 A): 3 out of 13 assignments used, quality = 0.96: * HB2 LYS 88 + H LYS 88 OK 89 100 - 89 - 3.9=70, 1.8/3413=19...(16) HG3 LYS 84 + H LYS 88 OK 40 96 - 42 - 4.0/10053=8, 1.8/7558=6...(15) HD3 LYS 84 + H LYS 88 OK 35 92 - 39 - 1.8/7558=6, 3.0/7551=5...(14) HG3 LYS 31 - H LYS 88 OK 23 91 - 25 - 870/3.9=5, 3.0/7557=4...(13) HB3 LYS 52 - H LYS 88 OK 18 100 - 18 - 4.0/6635=7, 1517/4.6=3...(4) HG2 LYS 31 - H LYS 88 OK 16 73 - 22 - 859/3.9=4, 3.0/7557=4...(9) HD3 LYS 58 - H LYS 88 OK 10 77 - 13 - 3393/3.0=1, 1.8/1402=1 HG LEU 17 - H LYS 88 lone 5 99 - 5 - QB ALA 64 - H LYS 88 lone 5 96 - 5 - QB ALA 47 - H LYS 88 lone 4 65 - 6 - 2.1/1340=2 HG13 ILE 11 - H LYS 88 lone 3 75 - 3 - HG LEU 70 - H LYS 88 lone 2 65 - 3 - QB ALA 3 - H LYS 88 lone 1 100 - 1 - Peak 7557 from nnoeabs.peaks (1.69, 8.04, 118.59 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.96: * HB3 LYS 88 + H LYS 88 OK 96 100 - 96 - 3.9=86, 1.8/3402=22...(16) HB3 LYS 31 - H LYS 88 OK 26 95 - 28 - 3394/3.0=5, 3405/3.9=4...(13) HB VAL 25 - H LYS 88 OK 19 94 - 20 - 3413=5, 3394/3.0=4...(6) HB3 ARG 66 - H LYS 88 OK 19 85 - 22 - 3394/3.0=4, 3405/3.9=3...(10) HG12 ILE 23 - H LYS 88 OK 16 75 - 21 - 3394/3.0=3, 3405/3.9=2...(9) HB2 GLN 96 - H LYS 88 OK 11 70 - 15 - 3.0/10054=2, 10136/4.9=2...(7) Peak 7558 from nnoeabs.peaks (1.20, 8.04, 118.59 ppm; 4.09 A): 3 out of 7 assignments used, quality = 0.98: * HG2 LYS 88 + H LYS 88 OK 92 100 - 92 - 4.9=57, 1.8/3435=23...(19) HG2 LYS 84 + H LYS 88 OK 54 99 - 55 - 4.0/10053=11, 1.8/7556=7...(19) HD2 LYS 84 + H LYS 88 OK 51 100 - 51 - 5.4/10053=8, 3.0/7551=8...(17) HB2 LEU 12 - H LYS 88 OK 24 96 - 25 - 3395/3.0=4, 3406/3.9=3...(11) HG13 ILE 23 - H LYS 88 OK 19 73 - 26 - 1.8/7557=4, 3424=3...(10) HD3 LYS 52 - H LYS 88 OK 10 59 - 17 - 6.0/6635=5, 1561/4.6=2...(6) HB3 LEU 15 - H LYS 88 lone 4 81 - 5 - Peak 7559 from nnoeabs.peaks (1.32, 8.04, 118.59 ppm; 3.71 A): 3 out of 6 assignments used, quality = 0.94: * HG3 LYS 88 + H LYS 88 OK 86 100 - 86 - 4.9=43, 1.8/3424=17...(19) HG LEU 83 + H LYS 88 OK 51 77 - 67 - 2.1/10594=19...(17) HG2 ARG 66 + H LYS 88 OK 16 77 - 21 - 3396/3.0=4, 3407/3.9=3...(9) HB3 LYS 98 - H LYS 88 lone 8 99 - 8 - 3.0/10053=2, 3396/3.0=1 QB ALA 93 - H LYS 88 lone 7 99 - 7 - 3396/3.0=1 HB2 LYS 13 - H LYS 88 lone 4 98 - 4 - Peak 7560 from nnoeabs.peaks (1.52, 8.04, 118.59 ppm; 4.66 A): 4 out of 10 assignments used, quality = 1.00: * HD2 LYS 88 + H LYS 88 OK 95 100 - 95 - 6.0=46, 3.0/3435=23...(23) HD3 LYS 88 + H LYS 88 OK 95 100 - 95 - 6.0=46, 3.0/3435=23...(23) HB3 LYS 84 + H LYS 88 OK 60 100 - 60 - 3.0/10053=16, 3.0/7558=8...(16) HB3 LEU 83 + H LYS 88 OK 51 65 - 77 - 3.1/10594=23...(15) HG LEU 12 - H LYS 88 OK 27 100 - 27 - 3.0/10068=4, 3.0/7558=4...(9) HG LEU 109 - H LYS 88 OK 16 97 - 16 - 3.7/1340=4, 3019/4.6=1...(4) QB ALA 73 - H LYS 88 OK 15 100 - 15 - 2.1/10053=5...(3) HB3 LEU 51 - H LYS 88 OK 15 63 - 23 - 4.2/6635=12, 4.0/6617=5...(4) HB3 LEU 109 - H LYS 88 OK 13 70 - 19 - 3.0/1340=4, 4.2/7564=4...(5) HB3 LYS 58 - H LYS 88 poor 8 73 - 11 - 3.6/1402=2, 3.6/7556=2...(4) Peak 7561 from nnoeabs.peaks (1.52, 8.04, 118.59 ppm; 4.66 A): 4 out of 10 assignments used, quality = 1.00: HD2 LYS 88 + H LYS 88 OK 95 100 - 95 - 6.0=46, 3.0/3435=23...(23) * HD3 LYS 88 + H LYS 88 OK 95 100 - 95 - 6.0=46, 3.0/3435=23...(23) HB3 LYS 84 + H LYS 88 OK 60 100 - 60 - 3.0/10053=16, 3.0/7558=8...(16) HB3 LEU 83 + H LYS 88 OK 51 65 - 77 - 3.1/10594=23...(15) HG LEU 12 - H LYS 88 OK 27 100 - 27 - 3.0/10068=4, 3.0/7558=4...(9) HG LEU 109 - H LYS 88 OK 16 97 - 16 - 3.7/1340=4, 3019/4.6=1...(4) QB ALA 73 - H LYS 88 OK 15 100 - 15 - 2.1/10053=5...(3) HB3 LEU 51 - H LYS 88 OK 15 63 - 23 - 4.2/6635=12, 4.0/6617=5...(4) HB3 LEU 109 - H LYS 88 OK 13 70 - 19 - 3.0/1340=4, 4.2/7564=4...(5) HB3 LYS 58 - H LYS 88 poor 8 73 - 11 - 3.6/1402=2, 3.6/7556=2...(4) Peak 7564 from nnoeabs.peaks (8.32, 8.04, 118.59 ppm; 5.25 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 89 + H LYS 88 OK 100 100 - 100 - 4.6=100 H ILE 77 - H LYS 88 OK 37 88 - 42 - 3412/3.9=8, 3401/3.0=7...(10) H GLU 110 - H LYS 88 OK 29 73 - 39 - 7566=5, 3412/3.9=5...(12) Peak 7565 from nnoeabs.peaks (8.32, 8.32, 121.01 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * H GLN 89 + H GLN 89 OK 100 100 - 100 H GLU 110 - H GLU 110 OK 32 32 - 100 Peak 7566 from nnoeabs.peaks (8.04, 8.32, 121.01 ppm; 4.64 A): 1 out of 6 assignments used, quality = 1.00: * H LYS 88 + H GLN 89 OK 100 100 - 100 - 4.6=100 H GLN 50 - H GLN 89 OK 30 100 - 30 - 3391/3.6=9, 3402/4.4=9...(7) H LYS 88 - H GLU 110 OK 18 52 - 33 - 7564=6, 3.9/3412=4...(11) H THR 8 - H GLN 89 OK 12 87 - 13 - 3391/3.6=4, 3402/4.4=3 H GLN 50 - H GLU 110 poor 5 52 - 10 - 1340/3.6=3, 9395/4.2=1 H THR 8 - H GLU 110 lone 1 40 - 3 - Peak 7567 from nnoeabs.peaks (4.50, 8.32, 121.01 ppm; 3.11 A): 2 out of 22 assignments used, quality = 1.00: HA GLN 89 + H GLN 89 OK 100 100 - 100 - 2.9=100 * HA LYS 88 + H GLN 89 OK 80 100 - 80 - 3.6=66, 3.0/3423=9...(13) HA GLN 19 - H GLN 89 OK 13 100 - 13 - 3509/4.0=2, 3500/4.0=1...(4) HA TRP 60 - H GLN 89 lone 8 98 - 8 - 3490=2 HA LYS 88 - H GLU 110 poor 8 52 - 14 - 3401=4, 3.0/3423=2...(6) HA PRO 100 - H GLN 89 lone 7 100 - 7 - HA GLN 89 - H GLU 110 lone 5 52 - 9 - 3490=2, 3.0/3508=1, 3.0/3499=1 HA ASN 68 - H GLN 89 lone 4 99 - 4 - HA ALA 45 - H GLN 89 lone 2 97 - 2 - HA TYR 39 - H GLN 89 lone 2 84 - 3 - HA SER 4 - H GLN 89 lone 1 100 - 1 - HA SER 107 - H GLN 89 lone 1 95 - 1 - HA SER 9 - H GLN 89 lone 1 79 - 1 - HA GLN 19 - H GLU 110 lone 0 52 - 1 - HA ALA 45 - H GLU 110 lone 0 48 - 1 - HA TRP 60 - H GLU 110 lone 0 49 - 1 - HA PRO 100 - H GLU 110 lone 0 52 - 1 - HA ASN 68 - H GLU 110 lone 0 49 - 1 - HA SER 4 - H GLU 110 lone 0 51 - 0 - HA SER 107 - H GLU 110 lone 0 46 - 0 - HA SER 9 - H GLU 110 lone 0 35 - 1 - HA TYR 39 - H GLU 110 lone 0 38 - 0 - Peak 7568 from nnoeabs.peaks (1.39, 8.32, 121.01 ppm; 4.50 A): 1 out of 26 assignments used, quality = 1.00: * HB2 LYS 88 + H GLN 89 OK 100 100 - 100 - 4.4=100 HG3 LYS 84 - H GLN 89 OK 26 96 - 27 - 3393/3.6=6, 1.8/7570=5...(8) HD3 LYS 84 - H GLN 89 OK 22 92 - 25 - 3393/3.6=5, 1.8/7570=5...(7) HG3 LYS 31 - H GLN 89 OK 21 91 - 23 - 870/4.4=7, 3393/3.6=4...(6) HB2 LYS 88 - H GLU 110 OK 18 52 - 34 - 3412=7, 1.8/3423=5...(9) HG2 LYS 31 - H GLN 89 OK 15 73 - 21 - 859/4.4=5, 3.0/7569=3...(7) HB3 LYS 52 - H GLN 89 lone 10 100 - 10 - 3393/3.6=2, 7556/4.6=2 QB ALA 64 - H GLN 89 lone 7 96 - 8 - 10823/4.6=1, 10465/3.6=1 HG LEU 17 - H GLN 89 lone 6 99 - 6 - HD3 LYS 58 - H GLN 89 lone 6 77 - 8 - 3393/3.6=2, 3415/4.4=1 HG13 ILE 11 - H GLN 89 lone 5 75 - 7 - 10823/4.6=3 HD3 LYS 58 - H GLU 110 poor 5 34 - 14 - 1816/2.9=3, ~1783=2...(7) QB ALA 47 - H GLN 89 lone 4 65 - 6 - 9284/4.6=2 HG LEU 70 - H GLN 89 lone 4 65 - 5 - 10823/4.6=2 QB ALA 64 - H GLU 110 lone 3 46 - 7 - 8406/3.6=3, 9684/5.0=1 HB3 LYS 52 - H GLU 110 lone 3 52 - 5 - 1517/4.7=1 HG3 LYS 84 - H GLU 110 lone 2 46 - 5 - HG13 ILE 11 - H GLU 110 lone 2 33 - 7 - 3.2/8736=2, 8753/3.6=1 QB ALA 3 - H GLN 89 lone 2 100 - 2 - HG LEU 17 - H GLU 110 lone 2 51 - 4 - HD3 LYS 84 - H GLU 110 lone 2 43 - 4 - QB ALA 47 - H GLU 110 lone 2 28 - 6 - 1344/3.6=1 HG3 LYS 31 - H GLU 110 lone 1 42 - 3 - HG2 LYS 31 - H GLU 110 lone 1 32 - 3 - HG LEU 70 - H GLU 110 lone 1 28 - 3 - QB ALA 3 - H GLU 110 lone 1 51 - 1 - Peak 7569 from nnoeabs.peaks (1.69, 8.32, 121.01 ppm; 4.02 A): 1 out of 12 assignments used, quality = 0.93: * HB3 LYS 88 + H GLN 89 OK 93 100 - 93 - 4.4=78, 3.0/3401=27...(14) HB3 LYS 31 - H GLN 89 OK 18 95 - 19 - 3394/3.6=5, 3405/4.4=4...(6) HB2 GLN 96 - H GLN 89 OK 17 70 - 25 - 1.8/7577=3, ~3492=3...(13) HB VAL 25 - H GLN 89 OK 16 94 - 17 - 3423=4, 3394/3.6=3...(4) HB3 LYS 88 - H GLU 110 OK 15 52 - 29 - 3423=6, 1.8/3412=4...(10) HG12 ILE 23 - H GLN 89 OK 12 75 - 16 - 3394/3.6=3, 3405/4.4=2...(6) HB3 ARG 66 - H GLN 89 OK 11 85 - 13 - 3394/3.6=4, 3405/4.4=3...(4) HB VAL 25 - H GLU 110 lone 2 45 - 4 - HB2 GLN 96 - H GLU 110 lone 1 30 - 5 - HG12 ILE 23 - H GLU 110 lone 1 33 - 4 - HB3 LYS 31 - H GLU 110 lone 1 46 - 2 - HB3 ARG 66 - H GLU 110 lone 1 39 - 3 - Peak 7570 from nnoeabs.peaks (1.20, 8.32, 121.01 ppm; 4.60 A): 3 out of 14 assignments used, quality = 0.93: * HG2 LYS 88 + H GLN 89 OK 86 100 - 86 - 3.9/3401=27, 3434=26...(17) HG2 LYS 84 + H GLN 89 OK 31 99 - 31 - 3395/3.6=7, 3406/4.4=6...(8) HD2 LYS 84 + H GLN 89 OK 29 100 - 30 - 3395/3.6=7, 3406/4.4=5...(8) HB2 LEU 12 - H GLN 89 OK 21 96 - 22 - 3395/3.6=4, 3406/4.4=4...(8) HG2 LYS 88 - H GLU 110 OK 18 52 - 34 - 3434=7, 1.8/3445=6...(9) HG13 ILE 23 - H GLN 89 OK 16 73 - 22 - 635/4.6=3, 3434=3...(8) HB2 LEU 12 - H GLU 110 poor 7 46 - 15 - 11269/3.6=3, 205/4.2=2...(4) HD3 LYS 52 - H GLN 89 lone 5 59 - 9 - 3406/4.4=2, 3395/3.6=1...(5) HB3 LEU 15 - H GLN 89 lone 4 81 - 4 - HG2 LYS 84 - H GLU 110 lone 3 50 - 6 - HD2 LYS 84 - H GLU 110 lone 3 52 - 5 - HG13 ILE 23 - H GLU 110 lone 1 32 - 4 - HD3 LYS 52 - H GLU 110 lone 1 25 - 4 - HB3 LEU 15 - H GLU 110 lone 1 36 - 2 - Peak 7571 from nnoeabs.peaks (1.32, 8.32, 121.01 ppm; 4.65 A): 2 out of 12 assignments used, quality = 0.92: * HG3 LYS 88 + H GLN 89 OK 88 100 - 89 - 3.9/3401=27, 3445=24...(18) HG LEU 83 + H GLN 89 OK 32 77 - 42 - 3396/3.6=11, 3407/4.4=10...(8) HG3 LYS 88 - H GLU 110 OK 19 52 - 35 - 3445=7, 1.8/3434=6...(9) HG2 ARG 66 - H GLN 89 OK 14 77 - 19 - 3396/3.6=4, 3407/4.4=4...(5) QB ALA 93 - H GLN 89 OK 12 99 - 12 - 10094/4.0=2, 3396/3.6=1...(4) HB3 LYS 98 - H GLN 89 lone 8 99 - 8 - 3396/3.6=2, 3407/4.4=2...(4) HB2 LYS 13 - H GLN 89 lone 4 98 - 4 - QB ALA 93 - H GLU 110 lone 3 50 - 6 - 10094/3.6=2, 10094/3.6=1 HG LEU 83 - H GLU 110 lone 2 34 - 7 - 10038/3.6=1 HB2 LYS 13 - H GLU 110 lone 2 48 - 3 - HG2 ARG 66 - H GLU 110 lone 1 34 - 4 - HB3 LYS 98 - H GLU 110 lone 1 49 - 2 - Peak 7572 from nnoeabs.peaks (1.52, 8.32, 121.01 ppm; 4.14 A): 3 out of 20 assignments used, quality = 0.94: * HD2 LYS 88 + H GLN 89 OK 72 100 - 72 - 5.4/3401=14, 3.7/3423=14...(19) HD3 LYS 88 + H GLN 89 OK 72 100 - 72 - 5.4/3401=14, 3.7/3423=14...(19) HB3 LEU 109 + H GLU 110 OK 29 30 - 96 - 4.2=95, 3.0/3002=14...(7) HB3 LYS 84 - H GLN 89 OK 26 100 - 26 - 3398/3.6=4, 3.0/7570=4...(9) HG LEU 109 - H GLU 110 OK 17 48 - 37 - 3.7/3002=12, 3007/4.2=10...(7) HG LEU 12 - H GLN 89 OK 16 100 - 16 - 3.0/7570=2, 3408/4.4=2...(6) HB3 LEU 83 - H GLN 89 OK 16 65 - 24 - 11175/4.4=5, 3.0/7571=4...(7) HD3 LYS 88 - H GLU 110 OK 13 52 - 24 - 3.0/3445=4, 3.0/3434=4...(9) HD2 LYS 88 - H GLU 110 OK 13 52 - 24 - 3.0/3445=4, 3.0/3434=4...(9) HG LEU 12 - H GLU 110 poor 8 51 - 15 - 3019/4.7=2, 2999/3.6=2...(5) HG LEU 109 - H GLN 89 lone 7 97 - 7 - QB ALA 73 - H GLU 110 poor 7 52 - 13 - 2999/3.6=2, 3007/4.2=2...(5) QB ALA 73 - H GLN 89 lone 6 100 - 6 - HB3 LEU 109 - H GLN 89 lone 5 70 - 7 - HB3 LYS 84 - H GLU 110 lone 4 52 - 8 - 3007/4.2=1, 2999/3.6=1 HB3 LYS 58 - H GLU 110 poor 4 32 - 13 - ~1761=2, 1772/2.9=2...(5) HB3 LYS 58 - H GLN 89 lone 3 73 - 5 - HB3 LEU 51 - H GLU 110 lone 2 27 - 6 - 2997/3.6=1, 3013/4.2=1 HB3 LEU 51 - H GLN 89 lone 2 63 - 2 - HB3 LEU 83 - H GLU 110 lone 1 28 - 5 - Peak 7573 from nnoeabs.peaks (1.52, 8.32, 121.01 ppm; 4.14 A): 3 out of 20 assignments used, quality = 0.94: HD2 LYS 88 + H GLN 89 OK 72 100 - 72 - 5.4/3401=14, 3.7/3423=14...(19) * HD3 LYS 88 + H GLN 89 OK 72 100 - 72 - 5.4/3401=14, 3.7/3423=14...(19) HB3 LEU 109 + H GLU 110 OK 29 30 - 96 - 4.2=95, 3.0/3002=14...(7) HB3 LYS 84 - H GLN 89 OK 26 100 - 26 - 3398/3.6=4, 3.0/7570=4...(9) HG LEU 109 - H GLU 110 OK 17 48 - 37 - 3.7/3002=12, 3007/4.2=10...(7) HG LEU 12 - H GLN 89 OK 16 100 - 16 - 3.0/7570=2, 3408/4.4=2...(6) HB3 LEU 83 - H GLN 89 OK 16 65 - 24 - 11175/4.4=5, 3.0/7571=4...(7) HD3 LYS 88 - H GLU 110 OK 13 52 - 24 - 3.0/3445=4, 3.0/3434=4...(9) HD2 LYS 88 - H GLU 110 OK 13 52 - 24 - 3.0/3445=4, 3.0/3434=4...(9) HG LEU 12 - H GLU 110 poor 8 51 - 15 - 3019/4.7=2, 2999/3.6=2...(5) HG LEU 109 - H GLN 89 lone 7 97 - 7 - QB ALA 73 - H GLU 110 poor 7 52 - 13 - 2999/3.6=2, 3007/4.2=2...(5) QB ALA 73 - H GLN 89 lone 6 100 - 6 - HB3 LEU 109 - H GLN 89 lone 5 70 - 7 - HB3 LYS 84 - H GLU 110 lone 4 52 - 8 - 3007/4.2=1, 2999/3.6=1 HB3 LYS 58 - H GLU 110 poor 4 32 - 13 - ~1761=2, 1772/2.9=2...(5) HB3 LYS 58 - H GLN 89 lone 3 73 - 5 - HB3 LEU 51 - H GLU 110 lone 2 27 - 6 - 2997/3.6=1, 3013/4.2=1 HB3 LEU 51 - H GLN 89 lone 2 63 - 2 - HB3 LEU 83 - H GLU 110 lone 1 28 - 5 - Peak 7576 from nnoeabs.peaks (4.50, 8.32, 121.01 ppm; 3.11 A): 2 out of 22 assignments used, quality = 1.00: * HA GLN 89 + H GLN 89 OK 100 100 - 100 - 2.9=100 HA LYS 88 + H GLN 89 OK 80 100 - 80 - 3.6=66, 3.0/3423=9...(13) HA GLN 19 - H GLN 89 OK 13 100 - 13 - 3509/4.0=2, 3500/4.0=1...(4) HA TRP 60 - H GLN 89 lone 8 100 - 8 - 3490=2 HA LYS 88 - H GLU 110 poor 7 52 - 14 - 3401=4, 3.0/3423=2...(6) HA PRO 100 - H GLN 89 lone 7 100 - 7 - HA GLN 89 - H GLU 110 lone 5 52 - 9 - 3490=2, 3.0/3508=1, 3.0/3499=1 HA ASN 68 - H GLN 89 lone 4 100 - 4 - HA TYR 39 - H GLN 89 lone 3 91 - 3 - HA ALA 45 - H GLN 89 lone 3 99 - 2 - HA SER 4 - H GLN 89 lone 1 98 - 1 - HA SER 107 - H GLN 89 lone 1 90 - 1 - HA SER 9 - H GLN 89 lone 1 70 - 1 - HA GLN 19 - H GLU 110 lone 0 51 - 1 - HA ALA 45 - H GLU 110 lone 0 50 - 1 - HA TRP 60 - H GLU 110 lone 0 51 - 1 - HA PRO 100 - H GLU 110 lone 0 52 - 1 - HA ASN 68 - H GLU 110 lone 0 51 - 1 - HA SER 4 - H GLU 110 lone 0 49 - 0 - HA TYR 39 - H GLU 110 lone 0 42 - 0 - HA SER 107 - H GLU 110 lone 0 42 - 0 - HA SER 9 - H GLU 110 lone 0 30 - 1 - Peak 7577 from nnoeabs.peaks (1.86, 8.32, 121.01 ppm; 3.56 A): 3 out of 24 assignments used, quality = 0.93: * HB2 GLN 89 + H GLN 89 OK 85 100 - 85 - 4.0=70, 1.8/3508=26...(12) HB3 GLU 110 + H GLU 110 OK 33 34 - 97 - 3.6=93, 3046/2.9=12...(10) HB2 GLU 110 + H GLU 110 OK 31 32 - 97 - 3.6=93, 1.8/3057=11...(12) HB3 GLN 96 - H GLN 89 OK 22 97 - 23 - 3492/2.9=3, 3510/4.0=3...(10) HB3 GLN 86 - H GLN 89 OK 18 82 - 22 - 10068/4.6=3, 10077/4.4=3...(8) HB VAL 76 - H GLN 89 OK 15 98 - 15 - 2405=3, 3492/2.9=2...(7) HB3 LEU 12 - H GLN 89 OK 12 100 - 12 - 1.8/7570=2, 10077/4.4=2...(6) HB3 GLU 56 - H GLU 110 poor 9 38 - 24 - 1718/2.9=6, ~1710=4...(9) HB3 GLU 110 - H GLN 89 poor 8 77 - 11 - 10077/4.4=1, 10068/4.6=1...(4) HB VAL 76 - H GLU 110 poor 6 48 - 13 - 2405=3, 2.1/2411=2...(5) HG3 GLU 56 - H GLU 110 poor 6 27 - 22 - 9529/2.9=4, ~9528=4...(11) HB2 GLN 89 - H GLU 110 poor 6 52 - 11 - 3499=2, 1.8/3508=2, 3.0/3490=2 HB2 GLU 110 - H GLN 89 lone 5 73 - 6 - 1.8/3057=1 HB3 ARG 44 - H GLN 89 lone 5 84 - 6 - 3499=1, 3492/2.9=1, 3510/4.0=1 HB2 LEU 17 - H GLN 89 lone 5 100 - 5 - HB3 LEU 12 - H GLU 110 lone 4 52 - 8 - 11268/3.6=1, 213/4.2=1 HB3 GLN 86 - H GLU 110 poor 4 37 - 11 - 3058/2.9=2, 3057=2...(5) HB VAL 103 - H GLU 110 lone 3 49 - 5 - HB3 GLU 56 - H GLN 89 lone 2 84 - 3 - HB3 GLN 96 - H GLU 110 lone 2 48 - 4 - HB2 LEU 17 - H GLU 110 lone 2 52 - 3 - HB VAL 103 - H GLN 89 lone 1 99 - 1 - HB3 ARG 44 - H GLU 110 lone 1 38 - 2 - HG3 GLU 56 - H GLN 89 lone 1 63 - 1 - Peak 7578 from nnoeabs.peaks (1.95, 8.32, 121.01 ppm; 3.67 A): 6 out of 34 assignments used, quality = 0.94: * HB3 GLN 89 + H GLN 89 OK 89 100 - 89 - 4.0=77, 1.8/3499=24...(10) HB3 GLN 19 + H GLN 89 OK 12 84 - 15 - 524/2.9=3, 1.8/7579=2...(7) HG2 PRO 100 + H GLN 89 OK 11 99 - 11 - 3493/2.9=2, ~3493=1 HG3 PRO 100 + H GLN 89 OK 11 99 - 11 - 3493/2.9=2, ~3493=1 HB2 LYS 31 + H GLN 89 OK 11 85 - 13 - 1.8/7569=3, 837/4.4=3...(6) HG13 ILE 90 + H GLN 89 OK 10 100 - 10 - 3563/4.6=4, 1.8/9486=2 HB3 GLU 63 - H GLN 89 lone 6 99 - 6 - 4.0/7583=2, 1972/4.6=1 HB3 GLN 89 - H GLU 110 poor 6 52 - 11 - 3508=3, 1.8/3499=2, 3.0/3490=2 HB2 GLU 54 - H GLN 89 lone 6 100 - 6 - 1.8/9486=1 HB2 GLU 94 - H GLN 89 lone 5 84 - 6 - 1.8/9486=1 HB ILE 90 - H GLN 89 lone 4 71 - 6 - 3.0/9486=2 HB3 GLU 63 - H GLU 110 lone 4 49 - 7 - ~3048=2 HB3 LEU 70 - H GLN 89 lone 3 100 - 3 - HB VAL 69 - H GLN 89 lone 3 94 - 3 - HB3 GLU 101 - H GLN 89 lone 2 100 - 2 - HB2 GLN 27 - H GLN 89 lone 2 91 - 2 - HB3 GLN 27 - H GLN 89 lone 2 87 - 2 - HB2 GLU 54 - H GLU 110 lone 2 52 - 3 - 1.8/9486=1 HG13 ILE 90 - H GLU 110 lone 1 52 - 3 - HB2 GLN 27 - H GLU 110 lone 1 42 - 3 - HB3 GLN 27 - H GLU 110 lone 1 40 - 3 - HB2 GLN 72 - H GLN 89 lone 1 61 - 2 - HG3 PRO 43 - H GLN 89 lone 1 81 - 1 - HB2 GLU 94 - H GLU 110 lone 1 38 - 2 - 1.8/9486=1 HG3 PRO 43 - H GLU 110 lone 1 36 - 2 - HB3 LEU 70 - H GLU 110 lone 1 52 - 2 - HB ILE 90 - H GLU 110 lone 1 31 - 2 - HB VAL 69 - H GLU 110 lone 1 45 - 1 - HB2 LYS 31 - H GLU 110 lone 1 39 - 2 - HB3 GLU 101 - H GLU 110 lone 0 51 - 1 - HG3 PRO 100 - H GLU 110 lone 0 51 - 1 - HG2 PRO 100 - H GLU 110 lone 0 51 - 1 - HB3 GLN 19 - H GLU 110 lone 0 38 - 1 - HB2 GLN 72 - H GLU 110 lone 0 26 - 1 - Peak 7579 from nnoeabs.peaks (2.25, 8.32, 121.01 ppm; 3.87 A): 2 out of 30 assignments used, quality = 0.96: * HG2 GLN 89 + H GLN 89 OK 81 100 - 81 - 4.9=48, 3.0/3508=24...(13) HG3 GLN 89 + H GLN 89 OK 80 99 - 81 - 4.9=48, 3.0/3508=24...(13) HG2 GLN 96 - H GLN 89 OK 24 93 - 27 - 3517=3, 3512/4.0=3...(12) HB2 GLN 86 - H GLN 89 OK 20 93 - 21 - 1.8/7577=3, 515/3.6=2...(10) HB2 GLN 19 - H GLN 89 OK 17 96 - 18 - 1.8/7578=2, ~524=2...(7) HB3 GLN 49 - H GLN 89 OK 13 100 - 13 - 1372/4.6=4, 4.3/7566=3 HG2 GLN 86 - H GLN 89 poor 10 59 - 17 - 3.0/7577=2, 10078/4.4=2...(7) HG3 GLU 94 - H GLN 89 lone 8 100 - 8 - 3.0/9486=1 HG3 GLU 54 - H GLN 89 lone 8 96 - 8 - 3.0/9486=1 HB2 GLU 75 - H GLN 89 lone 7 87 - 8 - HB3 GLU 75 - H GLN 89 lone 7 85 - 8 - HB2 GLN 86 - H GLU 110 poor 5 44 - 12 - ~3058=2, 1.8/3057=2...(5) HG2 GLN 89 - H GLU 110 lone 5 52 - 10 - 3.0/3508=2, 3.0/3499=2...(4) HG3 GLN 89 - H GLU 110 lone 5 50 - 10 - 3.0/3508=2, 3.0/3499=2 HB3 GLN 72 - H GLN 89 lone 2 73 - 3 - HG2 GLN 86 - H GLU 110 lone 2 25 - 9 - 3.0/3057=1, ~3058=1...(4) HG2 GLN 96 - H GLU 110 lone 2 44 - 5 - HG2 GLU 101 - H GLN 89 lone 2 65 - 3 - HG3 GLU 54 - H GLU 110 lone 2 47 - 4 - 3.0/9486=1 HG3 GLU 101 - H GLN 89 lone 2 63 - 3 - HB3 GLN 49 - H GLU 110 lone 2 52 - 3 - HG3 GLU 94 - H GLU 110 lone 2 51 - 3 - 3.0/9486=1 HB2 ASN 20 - H GLN 89 lone 1 65 - 2 - HB2 GLU 75 - H GLU 110 lone 1 40 - 3 - 4.6/7082=1 HB3 GLU 75 - H GLU 110 lone 1 39 - 3 - 4.6/7082=1 HB2 GLN 19 - H GLU 110 lone 1 46 - 2 - HB3 GLN 72 - H GLU 110 lone 1 32 - 2 - HG2 GLU 101 - H GLU 110 lone 0 28 - 1 - HG3 GLU 101 - H GLU 110 lone 0 27 - 1 - HB2 ASN 20 - H GLU 110 lone 0 28 - 1 - Peak 7580 from nnoeabs.peaks (2.24, 8.32, 121.01 ppm; 3.83 A): 2 out of 24 assignments used, quality = 0.96: * HG3 GLN 89 + H GLN 89 OK 80 100 - 80 - 4.9=46, 3.0/3508=24...(13) HG2 GLN 89 + H GLN 89 OK 79 99 - 80 - 4.9=46, 3.0/3508=24...(13) HG2 GLN 96 - H GLN 89 OK 20 79 - 25 - 3517=3, 3512/4.0=3...(12) HG3 GLN 96 - H GLN 89 OK 16 65 - 24 - 1.8/3517=3, 3.0/7569=2...(13) HB2 GLN 86 - H GLN 89 OK 15 79 - 19 - 1.8/7577=3, 515/3.6=2...(9) HB2 GLN 19 - H GLN 89 OK 14 84 - 17 - 1.8/7578=2, ~524=2...(7) HB3 GLN 49 - H GLN 89 OK 12 97 - 12 - 1372/4.6=4, 4.3/7566=3 HG3 GLU 94 - H GLN 89 lone 7 95 - 8 - 3.0/9486=1 HG3 GLU 54 - H GLN 89 lone 6 85 - 7 - 3.0/9486=1 HB2 GLU 75 - H GLN 89 lone 5 70 - 7 - HG3 GLN 89 - H GLU 110 lone 5 52 - 9 - 3.0/3508=2, 3.0/3499=2 HB3 GLU 75 - H GLN 89 lone 5 68 - 7 - HG2 GLN 89 - H GLU 110 lone 5 50 - 9 - 3.0/3508=2, 3.0/3499=2 HB2 GLN 86 - H GLU 110 poor 4 35 - 11 - ~3058=2, 1.8/3057=2...(5) HB2 ASN 20 - H GLN 89 lone 2 84 - 2 - HG2 GLN 96 - H GLU 110 lone 2 35 - 4 - HB3 GLN 49 - H GLU 110 lone 1 48 - 3 - HG3 GLU 54 - H GLU 110 lone 1 39 - 4 - 3.0/9486=1 HG3 GLU 94 - H GLU 110 lone 1 46 - 3 - 3.0/9486=1 HB2 GLU 75 - H GLU 110 lone 1 30 - 3 - 4.6/7082=1 HG3 GLN 96 - H GLU 110 lone 1 28 - 3 - HB3 GLU 75 - H GLU 110 lone 1 29 - 3 - 4.6/7082=1 HB2 GLN 19 - H GLU 110 lone 1 38 - 1 - HB2 ASN 20 - H GLU 110 lone 0 38 - 1 - Peak 7583 from nnoeabs.peaks (8.79, 8.32, 121.01 ppm; 5.51 A): 1 out of 8 assignments used, quality = 1.00: * H ILE 90 + H GLN 89 OK 100 100 - 100 - 4.6=100 H GLU 63 - H GLN 89 OK 20 99 - 20 - 3516/4.0=6, 3507/4.0=4...(5) H ILE 23 - H GLN 89 OK 15 96 - 15 - 6286/4.4=2, 4.9/7570=2...(6) H ASN 85 - H GLN 89 poor 9 91 - 10 - 4.7/7573=3, 3507/4.0=2...(4) H ILE 90 - H GLU 110 poor 6 52 - 12 - 3.6/3490=3, 4.7/3508=3...(4) H GLU 63 - H GLU 110 poor 6 50 - 12 - 6822/5.0=4, 9664/5.0=2 H ILE 23 - H GLU 110 lone 2 46 - 4 - H ASN 85 - H GLU 110 lone 2 42 - 4 - Peak 7584 from nnoeabs.peaks (6.74, 6.74, 112.17 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 89 + HE21 GLN 89 OK 100 100 - 100 HE21 GLN 86 - HE21 GLN 86 OK 42 42 - 100 Peak 7586 from nnoeabs.peaks (4.50, 6.74, 112.17 ppm; 5.40 A): 2 out of 22 assignments used, quality = 0.95: * HA GLN 89 + HE21 GLN 89 OK 91 100 - 91 - 5.9=77, 3495/3.5=12...(11) HA LYS 88 + HE21 GLN 89 OK 47 100 - 47 - 3401/6.9=16, 3509/4.5=8...(13) HA GLN 19 - HE21 GLN 89 OK 24 100 - 25 - 3509/4.5=4, 507/3.5=3...(10) HA LYS 88 - HE21 GLN 86 OK 13 54 - 25 - 10071/10583=7...(7) HA GLN 89 - HE21 GLN 86 OK 12 55 - 21 - ~7517=3, 3492/4.6=3...(10) HA TRP 60 - HE21 GLN 89 OK 12 100 - 11 - 8.1/11083=2, 3509/4.5=2...(5) HA PRO 100 - HE21 GLN 89 lone 7 100 - 7 - 3509/4.5=2, 3500/4.5=1 HA GLN 19 - HE21 GLN 86 poor 6 54 - 11 - 507/4.6=1, 513/1.7=1 HA ASN 68 - HE21 GLN 89 lone 5 100 - 4 - HA TRP 60 - HE21 GLN 86 lone 4 54 - 7 - 10454=1 HA ALA 45 - HE21 GLN 89 lone 4 99 - 4 - HA TYR 39 - HE21 GLN 86 lone 3 45 - 8 - 1098/3.5=3, ~7519=2 HA TYR 39 - HE21 GLN 89 lone 3 91 - 3 - HA SER 4 - HE21 GLN 89 lone 2 98 - 2 - HA SER 107 - HE21 GLN 89 lone 2 90 - 2 - HA ASN 68 - HE21 GLN 86 lone 2 54 - 4 - HA SER 9 - HE21 GLN 89 lone 2 70 - 3 - HA PRO 100 - HE21 GLN 86 lone 2 55 - 3 - HA SER 4 - HE21 GLN 86 lone 1 51 - 2 - HA ALA 45 - HE21 GLN 86 lone 1 53 - 2 - HA SER 107 - HE21 GLN 86 lone 1 44 - 2 - HA SER 9 - HE21 GLN 86 lone 1 31 - 3 - Peak 7589 from nnoeabs.peaks (2.25, 6.74, 112.17 ppm; 4.22 A): 3 out of 30 assignments used, quality = 1.00: * HG2 GLN 89 + HE21 GLN 89 OK 100 100 - 100 - 3.5=100 HG3 GLN 89 + HE21 GLN 89 OK 99 99 - 100 - 3.5=100 HG2 GLN 96 + HE21 GLN 89 OK 48 93 - 52 - ~2677=6, 7597/1.7=6...(27) HB2 GLN 86 - HE21 GLN 86 OK 42 46 - 91 - 4.6=79, ~7519=18...(11) HG2 GLN 86 - HE21 GLN 86 OK 26 26 - 100 - 3.5=100 HB2 GLN 86 - HE21 GLN 89 OK 22 93 - 24 - 7597/1.7=2, 1.8/10951=2...(9) HB3 GLN 49 - HE21 GLN 86 OK 22 54 - 42 - 9359/1.7=9, 2.9/1378=7...(15) HB2 GLN 19 - HE21 GLN 89 OK 15 96 - 16 - 3.0/7586=2, 3503/4.5=2...(6) HB3 GLN 49 - HE21 GLN 89 OK 14 100 - 14 - 2.9/1378=3, 2.9/1386=3...(4) HG2 GLN 86 - HE21 GLN 89 OK 12 59 - 20 - 1.8/3367=3, 3.0/10951=2...(8) HG2 GLN 89 - HE21 GLN 86 poor 10 55 - 18 - ~7517=2, 7516/1.7=2...(10) HG3 GLN 89 - HE21 GLN 86 poor 10 52 - 19 - ~7517=2, 3.5/7599=2...(10) HB2 GLU 75 - HE21 GLN 89 lone 8 87 - 9 - 3.0/10496=2, 4.0/9944=1 HB3 GLU 75 - HE21 GLN 89 lone 8 85 - 9 - 3.0/10496=2, 4.0/9944=1 HG2 GLN 96 - HE21 GLN 86 poor 8 46 - 17 - ~10958=3, ~11260=3...(6) HB2 GLU 75 - HE21 GLN 86 poor 7 42 - 16 - 3.0/10496=3, 3339/3.5=2...(8) HG3 GLU 54 - HE21 GLN 89 lone 7 96 - 7 - 9466/10091=2 HB3 GLU 75 - HE21 GLN 86 poor 7 41 - 16 - 3.0/10496=3, 3339/3.5=2...(8) HG3 GLU 94 - HE21 GLN 89 lone 5 100 - 5 - HB2 GLN 19 - HE21 GLN 86 lone 4 49 - 7 - HB2 ASN 20 - HE21 GLN 89 lone 4 65 - 5 - HB3 GLN 72 - HE21 GLN 89 lone 2 73 - 3 - HG3 GLU 94 - HE21 GLN 86 lone 2 54 - 4 - HG3 GLU 54 - HE21 GLN 86 lone 2 49 - 4 - HB3 GLN 72 - HE21 GLN 86 lone 2 33 - 5 - HG2 GLU 101 - HE21 GLN 89 lone 1 65 - 2 - HG3 GLU 101 - HE21 GLN 89 lone 1 63 - 2 - HG2 GLU 101 - HE21 GLN 86 lone 1 29 - 2 - HG3 GLU 101 - HE21 GLN 86 lone 1 28 - 2 - HB2 ASN 20 - HE21 GLN 86 lone 0 29 - 1 - Peak 7590 from nnoeabs.peaks (2.24, 6.74, 112.17 ppm; 3.99 A): 2 out of 24 assignments used, quality = 1.00: * HG3 GLN 89 + HE21 GLN 89 OK 100 100 - 100 - 3.5=100 HG2 GLN 89 + HE21 GLN 89 OK 99 99 - 100 - 3.5=100 HG2 GLN 96 - HE21 GLN 89 OK 37 79 - 47 - ~2677=5, 7597/1.7=5...(25) HG3 GLN 96 - HE21 GLN 89 OK 32 65 - 49 - ~11186=4, ~11185=4...(25) HB2 GLN 86 - HE21 GLN 86 OK 31 37 - 84 - 4.6=67, ~7519=16...(10) HB3 GLN 49 - HE21 GLN 86 OK 18 50 - 37 - 9359/1.7=8, 2.9/1378=6...(13) HB2 GLN 86 - HE21 GLN 89 OK 17 79 - 21 - 7597/1.7=2, 1.8/10951=2...(7) HB3 GLN 49 - HE21 GLN 89 OK 12 97 - 13 - 2.9/1378=3, 2.9/1386=2...(4) HB2 GLN 19 - HE21 GLN 89 OK 12 84 - 14 - 3.0/7586=2, 3503/4.5=1...(5) HG3 GLN 89 - HE21 GLN 86 poor 9 55 - 16 - ~7517=2, 3.5/7599=2...(7) HG2 GLN 89 - HE21 GLN 86 poor 8 52 - 15 - ~7517=2, 3.5/7599=2...(8) HB2 GLU 75 - HE21 GLN 89 lone 6 70 - 8 - 3.0/10496=2, 4.0/9944=1 HB3 GLU 75 - HE21 GLN 89 lone 6 68 - 8 - 3.0/10496=2, 4.0/9944=1 HG2 GLN 96 - HE21 GLN 86 poor 5 37 - 14 - ~10958=3, ~11260=3...(4) HG3 GLU 54 - HE21 GLN 89 lone 5 85 - 6 - 9466/10091=1 HG3 GLN 96 - HE21 GLN 86 poor 5 29 - 17 - ~10958=3, ~11260=3...(7) HB2 GLU 75 - HE21 GLN 86 poor 4 31 - 14 - 3.0/10496=3, 4.0/9944=1...(5) HB2 ASN 20 - HE21 GLN 89 lone 4 84 - 5 - HB3 GLU 75 - HE21 GLN 86 poor 4 30 - 14 - 3.0/10496=3, 4.0/9944=1...(5) HG3 GLU 94 - HE21 GLN 89 lone 4 95 - 4 - HB2 GLN 19 - HE21 GLN 86 lone 2 40 - 6 - HG3 GLU 94 - HE21 GLN 86 lone 1 48 - 3 - HG3 GLU 54 - HE21 GLN 86 lone 1 41 - 3 - HB2 ASN 20 - HE21 GLN 86 lone 0 40 - 1 - Peak 7591 from nnoeabs.peaks (7.43, 6.74, 112.17 ppm; 2.51 A): 1 out of 12 assignments used, quality = 1.00: * HE22 GLN 89 + HE21 GLN 89 OK 100 100 - 100 - 1.7=100 H GLY 97 - HE21 GLN 89 lone 4 100 - 4 - HE22 GLN 89 - HE21 GLN 86 lone 3 55 - 6 - 7599=2 HZ2 TRP 60 - HE21 GLN 89 lone 2 77 - 2 - H GLY 97 - HE21 GLN 86 lone 2 54 - 3 - 10141/1.7=2 H VAL 25 - HE21 GLN 89 lone 1 95 - 1 - HZ3 TRP 16 - HE21 GLN 89 lone 1 99 - 1 - HZ2 TRP 16 - HE21 GLN 89 lone 0 59 - 1 - HZ3 TRP 16 - HE21 GLN 86 lone 0 52 - 1 - HZ2 TRP 60 - HE21 GLN 86 lone 0 36 - 1 - HZ2 TRP 16 - HE21 GLN 86 lone 0 26 - 1 - H VAL 25 - HE21 GLN 86 lone 0 48 - 0 - Peak 7592 from nnoeabs.peaks (7.43, 7.43, 112.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 89 + HE22 GLN 89 OK 100 100 - 100 Peak 7597 from nnoeabs.peaks (2.25, 7.43, 112.17 ppm; 3.86 A): 2 out of 15 assignments used, quality = 1.00: * HG2 GLN 89 + HE22 GLN 89 OK 100 100 - 100 - 3.5=100 HG3 GLN 89 + HE22 GLN 89 OK 99 99 - 100 - 3.5=100 HG2 GLN 96 - HE22 GLN 89 OK 44 93 - 47 - 1.8/2677=6, 3.0/11185=4...(24) HB2 GLN 86 - HE22 GLN 89 OK 19 93 - 21 - ~10951=2, 7589/1.7=1...(9) HB2 GLN 19 - HE22 GLN 89 OK 11 96 - 12 - 3503/4.5=1, ~7586=1...(5) HG2 GLN 86 - HE22 GLN 89 OK 11 59 - 18 - ~3367=2, ~7511=2, 2668=2...(6) HB3 GLN 49 - HE22 GLN 89 OK 11 100 - 10 - ~1378=2, ~1386=1...(4) HG3 GLU 94 - HE22 GLN 89 lone 6 100 - 6 - 3.7/8520=2 HG3 GLU 54 - HE22 GLN 89 lone 6 96 - 6 - 8343/8266=1 HB2 GLU 75 - HE22 GLN 89 lone 6 87 - 6 - ~10496=1 HB3 GLU 75 - HE22 GLN 89 lone 5 85 - 6 - ~10496=1 HB2 ASN 20 - HE22 GLN 89 lone 3 65 - 5 - HB3 GLN 72 - HE22 GLN 89 lone 2 73 - 2 - HG2 GLU 101 - HE22 GLN 89 lone 1 65 - 2 - HG3 GLU 101 - HE22 GLN 89 lone 1 63 - 2 - Peak 7598 from nnoeabs.peaks (2.24, 7.43, 112.17 ppm; 3.58 A): 2 out of 12 assignments used, quality = 1.00: * HG3 GLN 89 + HE22 GLN 89 OK 100 100 - 100 - 3.5=100 HG2 GLN 89 + HE22 GLN 89 OK 99 99 - 100 - 3.5=100 HG2 GLN 96 - HE22 GLN 89 OK 32 79 - 41 - 1.8/2677=5, 4.8/7213=4...(20) HG3 GLN 96 - HE22 GLN 89 OK 29 65 - 44 - 4.8/7213=4, 3.0/11185=3...(24) HB2 GLN 86 - HE22 GLN 89 OK 14 79 - 17 - ~10951=2, 7589/1.7=1...(6) HB3 GLN 49 - HE22 GLN 89 lone 9 97 - 9 - ~1378=1, ~1386=1 HB2 GLN 19 - HE22 GLN 89 lone 8 84 - 10 - 3503/4.5=1, ~7586=1, 3512/4.5=1 HG3 GLU 94 - HE22 GLN 89 lone 5 95 - 5 - 3.7/8520=2 HG3 GLU 54 - HE22 GLN 89 lone 4 85 - 5 - 8343/8266=1 HB2 GLU 75 - HE22 GLN 89 lone 4 70 - 5 - HB3 GLU 75 - HE22 GLN 89 lone 4 68 - 5 - HB2 ASN 20 - HE22 GLN 89 lone 3 84 - 4 - Peak 7599 from nnoeabs.peaks (6.74, 7.43, 112.17 ppm; 2.53 A): 1 out of 5 assignments used, quality = 1.00: * HE21 GLN 89 + HE22 GLN 89 OK 100 100 - 100 - 1.7=100 HE21 GLN 86 - HE22 GLN 89 lone 5 87 - 5 - 7591=1 HE21 GLN 49 - HE22 GLN 89 lone 4 99 - 4 - HD22 ASN 78 - HE22 GLN 89 lone 2 99 - 2 - HD1 TRP 48 - HE22 GLN 89 lone 0 68 - 0 - Peak 7600 from nnoeabs.peaks (8.79, 8.79, 119.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 90 + H ILE 90 OK 100 100 - 100 Peak 7602 from nnoeabs.peaks (4.50, 8.79, 119.01 ppm; 4.12 A): 1 out of 11 assignments used, quality = 1.00: * HA GLN 89 + H ILE 90 OK 100 100 - 100 - 3.6=100 HA LYS 88 - H ILE 90 OK 31 100 - 31 - 3401/4.6=18, 3509/4.7=5...(4) HA GLN 19 - H ILE 90 lone 9 100 - 9 - 3509/4.7=3, 3500/4.7=2 HA TRP 60 - H ILE 90 lone 8 100 - 8 - 3498=2, 3490/4.6=1, 3509/4.7=1 HA PRO 100 - H ILE 90 lone 8 100 - 8 - 3509/4.7=1 HA TYR 39 - H ILE 90 lone 6 91 - 6 - 3.6/8562=3, 10354=1 HA ASN 68 - H ILE 90 lone 4 100 - 4 - HA SER 9 - H ILE 90 lone 2 70 - 3 - 8706/4.9=1 HA ALA 45 - H ILE 90 lone 2 99 - 2 - HA SER 4 - H ILE 90 lone 2 98 - 2 - HA SER 107 - H ILE 90 lone 1 90 - 1 - Peak 7604 from nnoeabs.peaks (1.95, 8.79, 119.01 ppm; 4.28 A): 3 out of 17 assignments used, quality = 0.99: HG13 ILE 90 + H ILE 90 OK 85 100 - 85 - 4.7=78, 2.1/3570=14...(6) * HB3 GLN 89 + H ILE 90 OK 83 100 - 84 - 4.7=78, 3508/4.6=20, 3540/3.0=2 HB ILE 90 + H ILE 90 OK 71 71 - 100 - 4.0=100 HB3 GLU 63 - H ILE 90 OK 31 99 - 32 - 3.0/1955=6, 1.8/1965=5...(11) HB2 GLU 94 - H ILE 90 OK 18 84 - 22 - 3.0/7612=4, 1.8/3556=4...(8) HB2 GLU 54 - H ILE 90 OK 17 100 - 17 - 1.8/7612=3, 10462/4.9=3...(8) HB3 LEU 70 - H ILE 90 OK 12 100 - 12 - 2.9/10823=3, 3540/3.0=2...(4) HG3 PRO 100 - H ILE 90 lone 9 99 - 9 - 3493/3.6=2, 7578/4.6=1 HG2 PRO 100 - H ILE 90 lone 9 99 - 9 - 3493/3.6=2, 7578/4.6=1 HB VAL 69 - H ILE 90 lone 8 94 - 9 - 2.1/7611=2, ~3538=1, 3540/3.0=1 HB3 GLN 19 - H ILE 90 lone 8 84 - 10 - 524/3.6=3, 3502/4.7=2...(4) HB2 LYS 31 - H ILE 90 lone 6 85 - 7 - 3.0/10823=2, 7578/4.6=1 HB2 GLN 27 - H ILE 90 lone 5 91 - 6 - HB3 GLU 101 - H ILE 90 lone 5 100 - 5 - HB3 GLN 27 - H ILE 90 lone 5 87 - 5 - HB2 GLN 72 - H ILE 90 lone 3 61 - 5 - HG3 PRO 43 - H ILE 90 lone 2 81 - 2 - Peak 7609 from nnoeabs.peaks (4.68, 8.79, 119.01 ppm; 4.49 A): 1 out of 7 assignments used, quality = 1.00: * HA ILE 90 + H ILE 90 OK 100 100 - 100 - 3.0=100 HA LEU 12 - H ILE 90 OK 19 100 - 20 - 3543/4.0=5, 199/4.9=4...(6) HA LEU 36 - H ILE 90 poor 10 70 - 14 - 3543/4.0=3, 4.0/7611=2...(6) HA SER 105 - H ILE 90 lone 4 99 - 4 - HA HIS 7 - H ILE 90 lone 4 100 - 3 - HA TRP 16 - H ILE 90 lone 3 79 - 3 - HA ASN 108 - H ILE 90 lone 2 99 - 2 - Peak 7610 from nnoeabs.peaks (1.99, 8.79, 119.01 ppm; 4.14 A): 3 out of 16 assignments used, quality = 1.00: * HB ILE 90 + H ILE 90 OK 100 100 - 100 - 4.0=100 HG13 ILE 90 + H ILE 90 OK 57 71 - 80 - 4.7=70, 2.1/3570=13...(5) HB3 GLN 89 + H ILE 90 OK 54 71 - 76 - 4.7=71, 3508/4.6=13, 3540/3.0=1 HB2 GLU 94 - H ILE 90 OK 22 100 - 23 - 3.0/7612=4, 9879/4.9=4...(8) HB2 GLU 54 - H ILE 90 OK 10 77 - 14 - 1.8/7612=2, 9879/4.9=2...(7) HB3 GLN 19 - H ILE 90 lone 9 100 - 9 - 524/3.6=4, 3.0/7602=2 HB VAL 69 - H ILE 90 lone 8 96 - 8 - 2.1/7611=1, 3537/3.0=1, ~3538=1 HB3 PRO 100 - H ILE 90 lone 7 99 - 7 - 2.3/7602=2, 2812/3.6=1 HB3 LEU 70 - H ILE 90 poor 7 61 - 11 - 2.9/10823=3, 3543/3.0=2...(4) HG3 PRO 100 - H ILE 90 lone 6 85 - 7 - 3493/3.6=1, 3.8/7602=1 HG2 PRO 100 - H ILE 90 lone 6 85 - 7 - 3493/3.6=1, 3.8/7602=1 HB2 LYS 31 - H ILE 90 lone 6 99 - 6 - 3.0/10823=1 HB2 GLN 72 - H ILE 90 lone 5 100 - 5 - 9879/4.9=1 HB3 GLN 27 - H ILE 90 lone 5 99 - 5 - HB2 GLN 27 - H ILE 90 lone 5 98 - 5 - HB VAL 6 - H ILE 90 lone 2 100 - 2 - Peak 7611 from nnoeabs.peaks (0.78, 8.79, 119.01 ppm; 5.00 A): 1 out of 12 assignments used, quality = 1.00: * QG2 ILE 90 + H ILE 90 OK 100 100 - 100 - 4.0=100 QG2 ILE 23 - H ILE 90 OK 38 90 - 42 - 2.1/611=7, 3.2/603=7...(12) QD1 ILE 23 - H ILE 90 OK 33 82 - 40 - 2.1/635=7, 3.2/611=6...(10) QG2 ILE 28 - H ILE 90 OK 30 100 - 30 - 3538/3.0=6, 2564/4.9=5...(9) QD2 LEU 36 - H ILE 90 OK 29 99 - 29 - 1050/3.0=5, 9169/4.0=4...(10) QD1 ILE 11 - H ILE 90 OK 26 96 - 27 - 2.1/10823=9, 3538/3.0=3...(8) QG2 VAL 69 - H ILE 90 OK 17 100 - 17 - 3538/3.0=2, 2184/4.0=2...(7) QD1 ILE 67 - H ILE 90 OK 12 92 - 13 - 8432/4.7=1, 8441/6829=1...(4) HG2 LYS 52 - H ILE 90 OK 10 98 - 10 - 2.9/10823=2, 3538/3.0=1 HB3 LEU 55 - H ILE 90 lone 8 98 - 8 - QG1 VAL 29 - H ILE 90 lone 5 79 - 6 - QD2 LEU 109 - H ILE 90 lone 4 82 - 5 - Peak 7612 from nnoeabs.peaks (2.13, 8.79, 119.01 ppm; 5.19 A): 2 out of 8 assignments used, quality = 1.00: * HG12 ILE 90 + H ILE 90 OK 100 100 - 100 - 4.7=100 HG2 GLU 94 + H ILE 90 OK 55 99 - 56 - 10115/4.9=23...(11) HB3 GLU 94 - H ILE 90 OK 38 96 - 39 - 3546/4.0=7, 2568/4.9=6...(12) HB3 GLU 54 - H ILE 90 OK 28 99 - 28 - 3546/4.0=5, 2568/4.9=4...(11) HB2 GLU 63 - H ILE 90 OK 23 61 - 37 - 3.0/1955=8, 4.4/6829=5...(13) HG3 GLU 63 - H ILE 90 OK 21 63 - 33 - 4.1/1955=6, 3.0/1965=5...(12) HG2 GLU 63 - H ILE 90 OK 20 61 - 33 - 4.1/1955=6, 3.0/1965=5...(12) HG2 GLU 110 - H ILE 90 lone 4 77 - 5 - Peak 7613 from nnoeabs.peaks (1.95, 8.79, 119.01 ppm; 4.28 A): 3 out of 17 assignments used, quality = 0.99: * HG13 ILE 90 + H ILE 90 OK 85 100 - 85 - 4.7=78, 2.1/3570=14...(6) HB3 GLN 89 + H ILE 90 OK 83 100 - 84 - 4.7=78, 3508/4.6=20, 3540/3.0=2 HB ILE 90 + H ILE 90 OK 71 71 - 100 - 4.0=100 HB3 GLU 63 - H ILE 90 OK 31 99 - 32 - 3.0/1955=6, 1.8/1965=5...(11) HB2 GLU 94 - H ILE 90 OK 18 84 - 22 - 3.0/7612=4, 1.8/3556=4...(8) HB2 GLU 54 - H ILE 90 OK 17 100 - 17 - 1.8/7612=3, 10462/4.9=3...(8) HB3 LEU 70 - H ILE 90 OK 12 100 - 12 - 2.9/10823=3, 3540/3.0=2...(4) HG3 PRO 100 - H ILE 90 lone 9 99 - 9 - 3493/3.6=2, 7578/4.6=1 HG2 PRO 100 - H ILE 90 lone 9 99 - 9 - 3493/3.6=2, 7578/4.6=1 HB VAL 69 - H ILE 90 lone 8 94 - 9 - 2.1/7611=2, ~3538=1, 3540/3.0=1 HB3 GLN 19 - H ILE 90 lone 8 84 - 10 - 524/3.6=3, 3502/4.7=2...(4) HB2 LYS 31 - H ILE 90 lone 6 85 - 7 - 3.0/10823=2, 7578/4.6=1 HB2 GLN 27 - H ILE 90 lone 5 91 - 6 - HB3 GLU 101 - H ILE 90 lone 5 100 - 5 - HB3 GLN 27 - H ILE 90 lone 5 87 - 5 - HB2 GLN 72 - H ILE 90 lone 3 61 - 5 - HG3 PRO 43 - H ILE 90 lone 2 81 - 2 - Peak 7880 from nnoeabs.peaks (7.26, 7.26, 115.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 99 + H PHE 99 OK 100 100 - 100 Peak 7881 from nnoeabs.peaks (7.11, 7.26, 115.86 ppm; 3.98 A): 4 out of 5 assignments used, quality = 0.88: * H LYS 98 + H PHE 99 OK 77 100 - 77 - 4.7=63, 7248/4.2=14...(8) QD PHE 40 + H PHE 99 OK 24 94 - 26 - 2706/4.2=5, 2696/4.2=5...(6) HZ PHE 40 + H PHE 99 OK 19 94 - 20 - 2706/4.2=4, 2696/4.2=4...(5) HH2 TRP 48 + H PHE 99 OK 15 75 - 20 - 2706/4.2=3, 2686/3.6=3...(7) HD2 HIS 59 - H PHE 99 lone 5 96 - 5 - Peak 7882 from nnoeabs.peaks (3.81, 7.26, 115.86 ppm; 4.54 A): 1 out of 9 assignments used, quality = 1.00: * HA LYS 98 + H PHE 99 OK 100 100 - 100 - 3.6=100 HA ALA 73 - H PHE 99 OK 23 100 - 23 - 9903/4.8=5, 8491/4.8=4...(7) HB2 PHE 79 - H PHE 99 OK 23 90 - 26 - 10734/4.5=6, 1.8/10703=3...(10) HB2 SER 105 - H PHE 99 OK 19 100 - 19 - 2697/4.2=4, 2707/4.2=4...(6) HB3 SER 105 - H PHE 99 OK 19 100 - 19 - 2697/4.2=4, 2707/4.2=4...(6) HA LYS 84 - H PHE 99 OK 17 100 - 17 - 2697/4.2=3, 2707/4.2=3...(6) HB3 TRP 16 - H PHE 99 OK 16 71 - 22 - 434/3.3=3, 8838/4.5=3...(7) HA3 GLY 32 - H PHE 99 lone 3 88 - 3 - HB3 SER 107 - H PHE 99 lone 1 63 - 2 - Peak 7883 from nnoeabs.peaks (1.15, 7.26, 115.86 ppm; 4.61 A): 1 out of 11 assignments used, quality = 1.00: * HB2 LYS 98 + H PHE 99 OK 100 100 - 100 - 4.2=100 HD3 LYS 98 - H PHE 99 OK 41 71 - 58 - 6.3/10142=10, ~10160=8...(15) HD3 LYS 52 - H PHE 99 OK 33 99 - 33 - 9433/4.5=4, 1563/4.8=4...(17) QD1 LEU 36 - H PHE 99 OK 30 100 - 29 - 8240=5, 2.1/8237=4...(10) HG3 ARG 66 - H PHE 99 OK 23 96 - 24 - 1.8/7884=6, 2688/3.6=4...(7) HB VAL 14 - H PHE 99 OK 23 87 - 26 - 8809/4.8=5, 349/4.8=5...(8) HG2 LYS 13 - H PHE 99 OK 22 100 - 22 - 3.0/7884=5, 2708/4.2=4...(7) HG3 LYS 13 - H PHE 99 OK 22 100 - 22 - 3.0/7884=5, 2708/4.2=4...(7) HG LEU 51 - H PHE 99 OK 17 65 - 26 - 1471/4.8=4, 2693/3.6=4...(9) HB2 LEU 12 - H PHE 99 OK 16 70 - 23 - 8769/4.8=4, 8768/4.8=4...(9) QG2 THR 5 - H PHE 99 lone 2 98 - 2 - Peak 7884 from nnoeabs.peaks (1.31, 7.26, 115.86 ppm; 4.74 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 98 + H PHE 99 OK 100 100 - 100 - 4.2=100 HB2 LYS 13 - H PHE 99 OK 33 100 - 33 - 2689/3.6=7, 2699/4.2=6...(8) HG2 ARG 66 - H PHE 99 OK 32 93 - 35 - 2699/4.2=8, 2689/3.6=7...(7) HG2 LYS 58 - H PHE 99 OK 17 79 - 22 - 3.0/9573=3, 10731/4.5=3...(11) HG3 LYS 88 - H PHE 99 OK 13 99 - 13 - 2689/3.6=2, 7248/4.7=2...(5) HB ILE 61 - H PHE 99 OK 11 63 - 17 - 2.1/8383=3, 10731/4.5=2...(6) QB ALA 93 - H PHE 99 lone 9 100 - 9 - 7248/4.7=2, 2689/3.6=1 Peak 7891 from nnoeabs.peaks (5.11, 7.26, 115.86 ppm; 4.60 A): 3 out of 4 assignments used, quality = 1.00: * HA PHE 99 + H PHE 99 OK 100 100 - 100 - 3.0=100 HA VAL 25 + H PHE 99 OK 48 100 - 48 - 3.2/8967=8, 3800/3.3=7...(14) HA ASN 20 + H PHE 99 OK 48 100 - 48 - 3800/3.3=8, 3793/3.3=7...(12) HA ASP 46 - H PHE 99 OK 11 88 - 13 - 3800/3.3=2, 3793/3.3=2...(5) Peak 7893 from nnoeabs.peaks (3.12, 7.26, 115.86 ppm; 6.00 A): 3 out of 6 assignments used, quality = 1.00: * HB3 PHE 99 + H PHE 99 OK 100 100 - 100 - 3.3=100 HB3 ASN 71 + H PHE 99 OK 48 99 - 49 - 3795/3.3=8, ~10936=7...(12) HB2 HIS 7 + H PHE 99 OK 46 96 - 49 - 3795/3.3=9, 3788/3.0=8...(12) HB2 TRP 16 - H PHE 99 OK 32 96 - 33 - ~434=5, 3795/3.3=5...(10) HA LYS 52 - H PHE 99 OK 20 73 - 27 - 1497/4.2=4, 1492/4.8=4...(9) HB3 ASN 87 - H PHE 99 OK 15 99 - 15 - 3788/3.0=2, 3795/3.3=2...(7) Peak 8034 from nnoeabs.peaks (0.78, 8.51, 118.95 ppm; 4.20 A): 4 out of 24 assignments used, quality = 0.95: QG2 ILE 28 + H SER 9 OK 70 100 - 71 - 2.1/751=12, ~9031=9...(17) QD1 ILE 11 + H SER 9 OK 51 98 - 52 - 8743=7, 2.1/8741=7...(16) HB3 LEU 55 + H GLU 56 OK 45 54 - 84 - 4.6=75, 4.0/6708=7...(10) QG1 VAL 29 + H SER 9 OK 38 82 - 46 - 9061/4.1=12, 2.1/8554=11...(9) QD1 ILE 67 - H GLU 56 OK 32 45 - 71 - 2133/3.0=10, 2.1/2116=9...(23) QG2 VAL 69 - H SER 9 OK 24 100 - 24 - 2187/4.6=7, 4.2/6066=2...(5) QD1 ILE 67 - H SER 9 OK 19 90 - 22 - 9750/4.0=3, 9750/4.0=2...(9) QD2 LEU 36 - H GLU 56 OK 16 53 - 30 - 8248/4.7=8, 9162/3.6=7...(6) QG2 ILE 90 - H SER 9 OK 15 100 - 15 - 766/4.6=2, 759=1...(7) HG2 LYS 52 - H SER 9 OK 15 97 - 15 - 1528/4.6=4, 4.9/6059=2 QG2 ILE 28 - H GLU 56 OK 14 56 - 25 - 2.1/751=3, 759=2...(11) QG2 VAL 69 - H GLU 56 OK 14 56 - 25 - 8450/4.7=5, 4.0/6922=2...(9) QD1 ILE 11 - H GLU 56 OK 13 52 - 25 - 8743=3, 2.9/8735=3...(9) HG2 LYS 52 - H GLU 56 OK 13 52 - 25 - 10432/4.7=7, 1698/4.7=2...(7) QD2 LEU 36 - H SER 9 OK 12 99 - 13 - 8709/4.6=2, 9161/8729=2 HB3 LEU 55 - H SER 9 OK 12 99 - 12 - 1.8/8035=1 QD1 ILE 23 - H SER 9 poor 10 85 - 11 - 8743=2, 8908/4.6=1 QD1 ILE 23 - H GLU 56 poor 9 42 - 20 - 8743=3, 1665/4.6=3...(7) QG2 ILE 23 - H GLU 56 poor 7 43 - 17 - 1665/4.6=2, 10927/4.7=2...(7) QG2 ILE 23 - H SER 9 lone 7 87 - 8 - QG2 ILE 90 - H GLU 56 lone 4 56 - 8 - QG1 VAL 29 - H GLU 56 poor 4 40 - 11 - 2.1/8554=2, 4.0/6366=2 QD2 LEU 109 - H SER 9 lone 4 85 - 5 - QD2 LEU 109 - H GLU 56 lone 2 42 - 4 - Peak 8035 from nnoeabs.peaks (1.62, 8.51, 118.95 ppm; 3.97 A): 4 out of 26 assignments used, quality = 0.93: HB ILE 28 + H SER 9 OK 72 100 - 73 - 9031/2.9=14, 751=13...(19) HB ILE 11 + H SER 9 OK 51 100 - 51 - 2.1/8735=8, 3.0/6060=7...(17) HB2 LEU 55 + H GLU 56 OK 34 47 - 74 - 4.6=63, 4.0/6708=6...(9) HG13 ILE 67 + H GLU 56 OK 23 41 - 58 - 1.8/2116=9, 2.1/2132=8...(18) HB2 ARG 66 - H GLU 56 OK 17 31 - 54 - 1.8/2051=8, ~9526=7...(18) HG13 ILE 67 - H SER 9 OK 16 84 - 19 - 8704/2.9=2, 2.1/2132=2...(8) HB2 LEU 70 - H GLU 56 OK 16 49 - 32 - 2211/4.7=7, 2204/3.0=4...(13) HD2 LYS 58 - H GLU 56 OK 16 56 - 28 - 5.5/8699=4, 1806/4.7=2...(13) HB2 LEU 70 - H SER 9 OK 15 94 - 16 - 2205/4.6=3, 4.0/6066=2...(4) HB ILE 28 - H GLU 56 OK 12 56 - 21 - 751=3, 3.0/767=2...(8) HB3 PRO 43 - H GLU 56 OK 12 49 - 24 - 1231/4.0=3, 1227/3.0=2...(13) HB2 GLN 50 - H SER 9 OK 11 100 - 11 - 8691/4.1=2, 4.0/6059=2 HD2 LYS 58 - H SER 9 OK 11 100 - 11 - 8691/4.1=2, 5.5/8699=1 HB2 LEU 55 - H SER 9 OK 11 92 - 11 - 8704/2.9=1, 8710/4.6=1 HB ILE 11 - H GLU 56 OK 10 55 - 18 - 2.1/8735=3, 2.9/8742=2...(7) HB2 ARG 66 - H SER 9 poor 7 68 - 11 - HB2 GLN 50 - H GLU 56 poor 7 56 - 12 - ~9527=1 HB2 ARG 44 - H GLU 56 poor 6 56 - 11 - 10896/5.2=2, 1263/4.0=1 HD2 LYS 31 - H SER 9 lone 6 100 - 6 - HD3 LYS 31 - H SER 9 lone 6 100 - 6 - HB3 LYS 13 - H GLU 56 poor 5 43 - 11 - 273=2, 3.0/251=1 HB3 LYS 13 - H SER 9 lone 5 87 - 5 - HD3 LYS 31 - H GLU 56 lone 4 56 - 7 - HD2 LYS 31 - H GLU 56 lone 4 56 - 7 - HB2 ARG 44 - H SER 9 lone 3 100 - 3 - HB3 PRO 43 - H SER 9 lone 2 95 - 2 - Peak 8042 from nnoeabs.peaks (1.09, 8.17, 119.03 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.75: QG2 THR 8 + H PHE 10 OK 63 100 - 63 - 8022=22, 10280/3.6=11...(13) HG12 ILE 11 + H PHE 10 OK 32 61 - 53 - 5.0/6078=7, 3.8/8725=6...(16) HB2 LEU 51 - H PHE 10 lone 9 94 - 10 - 9407/2230=1, 6062/4.6=1...(4) HG LEU 51 - H PHE 10 lone 8 85 - 9 - 9409/2230=2, 2.1/8708=2 HD3 LYS 98 - H PHE 10 lone 5 81 - 7 - 1.8/8708=1 HB VAL 14 - H PHE 10 lone 4 63 - 6 - 2.1/8707=2 Peak 8043 from nnoeabs.peaks (0.67, 8.17, 119.03 ppm; 4.08 A): 3 out of 3 assignments used, quality = 0.88: QD1 ILE 28 + H PHE 10 OK 79 98 - 81 - 790=13, 2.1/8707=12...(25) QD1 ILE 90 + H PHE 10 OK 29 99 - 29 - 8717/3.0=5, 790=3...(13) QG2 VAL 21 + H PHE 10 OK 20 84 - 24 - 3.2/6069=4, 590/3.6=4...(10) Peak 8065 from nnoeabs.peaks (5.04, 8.97, 120.10 ppm; 3.71 A): 4 out of 4 assignments used, quality = 0.81: HA GLN 27 + H ILE 11 OK 56 100 - 56 - 8045/3.6=12, 2.9/6093=10...(18) HA PHE 40 + H ILE 11 OK 26 100 - 26 - 8045/3.6=5, 3.0/6083=5...(7) HA LEU 17 + H ILE 11 OK 23 93 - 25 - ~8760=3, 3.0/8748=3...(12) HA PRO 35 + H ILE 11 OK 23 98 - 23 - 10941/3.6=9...(6) Peak 8067 from nnoeabs.peaks (4.27, 9.16, 127.98 ppm; 5.02 A): 5 out of 9 assignments used, quality = 0.84: HA ILE 28 + H LEU 12 OK 45 90 - 51 - 3.0/6350=10, 9024=10...(14) HA LEU 109 + H LEU 12 OK 31 97 - 32 - 3.7/6105=4, 11269/3.9=4...(11) HA VAL 102 + H LEU 12 OK 28 73 - 39 - 11269/3.9=6, 9024=6...(12) HA ALA 24 + H LEU 12 OK 23 91 - 25 - 11269/3.9=4, 8954/3.6=4...(7) HA VAL 29 + H LEU 12 OK 22 59 - 38 - 3.2/10344=10, 8061/4.3=7...(10) HA LYS 31 - H LEU 12 lone 7 65 - 10 - 3.9/6100=2, 4.7/6097=1...(4) HA ASN 87 - H LEU 12 lone 4 100 - 4 - HA GLN 86 - H LEU 12 lone 3 71 - 5 - 3328/3.9=1, 3.0/6104=1 HA SER 38 - H LEU 12 lone 3 70 - 5 - Peak 8114 from nnoeabs.peaks (6.83, 7.31, 113.99 ppm; 3.45 A): 0 out of 12 assignments used, low quality = 0.32: HZ2 TRP 80 - H ASN 20 OK 32 92 - 35 - 2.8/8861=12, 10512/3.0=7...(8) HZ PHE 104 - H ASN 20 lone 5 77 - 7 - 5727=2 HD1 TRP 42 - H ASN 20 lone 4 100 - 4 - HD21 ASN 71 - H ASN 20 lone 3 87 - 3 - 9848/3.6=2 HZ PHE 41 - H ASN 20 lone 3 100 - 3 - HZ2 TRP 80 - HE22 GLN 81 lone 2 39 - 5 - 10902/3.5=1 HD21 ASN 87 - H ASN 20 lone 1 100 - 1 - HZ PHE 104 - HE22 GLN 81 lone 0 31 - 2 - HD1 TRP 42 - HE22 GLN 81 lone 0 48 - 1 - HZ PHE 41 - HE22 GLN 81 lone 0 48 - 1 - HD21 ASN 87 - HE22 GLN 81 lone 0 47 - 0 - HD21 ASN 71 - HE22 GLN 81 lone 0 36 - 1 - Peak 8115 from nnoeabs.peaks (1.87, 7.31, 113.99 ppm; 4.00 A): 4 out of 26 assignments used, quality = 0.49: HB2 LEU 17 + H ASN 20 OK 20 98 - 20 - 1.8/8541=4, 3.1/8116=4...(6) HB3 GLN 96 + H ASN 20 OK 17 100 - 17 - 3.0/6241=4, 3.0/6234=3...(7) HB2 GLN 89 + H ASN 20 OK 15 98 - 15 - 3.0/6233=2, 3500/3.6=2...(7) HB2 LEU 17 + HE22 GLN 81 OK 11 45 - 25 - 1.8/8541=4, 8843=3...(9) HB3 LEU 12 - H ASN 20 lone 8 99 - 8 - 3.1/8116=1, ~10292=1 HB VAL 76 - H ASN 20 lone 6 85 - 7 - 2.1/10502=2, 2.1/9916=1 HB3 GLN 86 - HE22 GLN 81 poor 3 22 - 14 - 3348/3.5=3, ~10976=3...(5) HB VAL 103 - H ASN 20 lone 3 100 - 3 - HB3 GLN 86 - H ASN 20 lone 3 59 - 4 - 1.8/6234=1 HG3 PRO 35 - H ASN 20 lone 2 77 - 3 - HB3 ARG 44 - H ASN 20 lone 2 97 - 2 - HG3 GLU 56 - H ASN 20 lone 2 85 - 2 - HB3 LEU 12 - HE22 GLN 81 lone 2 46 - 4 - HB VAL 76 - HE22 GLN 81 lone 2 35 - 5 - HB3 GLU 56 - H ASN 20 lone 1 61 - 2 - HG3 GLU 56 - HE22 GLN 81 lone 1 35 - 3 - 9523/3.5=1 HB VAL 103 - HE22 GLN 81 lone 1 48 - 2 - HB2 GLU 110 - H ASN 20 lone 1 92 - 1 - HB2 GLU 56 - H ASN 20 lone 1 57 - 2 - HB3 GLN 96 - HE22 GLN 81 lone 1 48 - 2 - HB2 GLN 89 - HE22 GLN 81 lone 1 45 - 1 - HB3 GLU 56 - HE22 GLN 81 lone 1 23 - 2 - HB3 ARG 44 - HE22 GLN 81 lone 0 44 - 1 - HB2 GLU 56 - HE22 GLN 81 lone 0 21 - 2 - HB2 GLU 110 - HE22 GLN 81 lone 0 39 - 1 - HG3 PRO 35 - HE22 GLN 81 lone 0 31 - 1 - Peak 8116 from nnoeabs.peaks (0.85, 7.31, 113.99 ppm; 3.78 A): 7 out of 28 assignments used, quality = 0.74: QD2 LEU 17 + H ASN 20 OK 23 99 - 24 - 3.1/8115=5, 8844=3...(8) QG2 VAL 102 + H ASN 20 OK 22 98 - 23 - 2.1/6241=4, 8595/4.1=3...(7) QD1 LEU 17 + H ASN 20 OK 21 96 - 22 - 3.1/8115=5, 3.1/8541=3...(8) QG2 VAL 25 + H ASN 20 OK 16 100 - 16 - 3.2/6240=2, 672/3.0=2...(6) HD2 LYS 98 + H ASN 20 OK 15 96 - 15 - 10147=2, 3.0/6242=2...(5) QD2 LEU 17 + HE22 GLN 81 OK 12 46 - 26 - 11254=4, ~11146=3...(12) QD1 LEU 17 + HE22 GLN 81 OK 11 43 - 25 - 11146/1.7=5, 3.1/8541=3...(10) QD1 LEU 12 - H ASN 20 lone 9 100 - 9 - 3.1/8115=2 QG2 ILE 11 - H ASN 20 lone 6 100 - 6 - HG LEU 15 - H ASN 20 lone 4 99 - 4 - QD1 LEU 109 - H ASN 20 lone 4 99 - 4 - QD1 LEU 51 - H ASN 20 lone 4 100 - 4 - QG1 VAL 6 - H ASN 20 lone 3 99 - 3 - HB2 LYS 84 - H ASN 20 lone 3 98 - 3 - QG2 VAL 6 - H ASN 20 lone 3 98 - 3 - QG1 VAL 103 - H ASN 20 lone 3 92 - 3 - QG2 VAL 102 - HE22 GLN 81 lone 2 45 - 6 - QG2 ILE 11 - HE22 GLN 81 lone 2 48 - 5 - QD1 LEU 12 - HE22 GLN 81 lone 2 47 - 4 - 11174/5.9=1 QG1 VAL 103 - HE22 GLN 81 lone 2 39 - 4 - HB2 LYS 84 - HE22 GLN 81 lone 2 44 - 4 - 11179/5.9=1 QG2 VAL 25 - HE22 GLN 81 lone 2 48 - 3 - HD2 LYS 98 - HE22 GLN 81 lone 1 42 - 3 - QG1 VAL 6 - HE22 GLN 81 lone 1 46 - 3 - QD1 LEU 51 - HE22 GLN 81 lone 1 47 - 3 - HG LEU 15 - HE22 GLN 81 lone 1 46 - 3 - QG2 VAL 6 - HE22 GLN 81 lone 1 44 - 3 - QD1 LEU 109 - HE22 GLN 81 lone 1 46 - 2 - Peak 8168 from nnoeabs.peaks (1.11, 7.17, 109.31 ppm; 4.01 A): 4 out of 8 assignments used, quality = 0.74: QG2 THR 8 + HE21 GLN 27 OK 47 85 - 55 - 8026/1.7=20, 8032/3.5=13...(9) HG LEU 51 + HE21 GLN 27 OK 23 100 - 23 - 10325/1.7=7, ~10423=6...(7) HB2 LEU 51 + HE21 GLN 27 OK 23 100 - 23 - 10325/1.7=7, ~10423=5...(7) HB VAL 14 + HE21 GLN 27 OK 17 97 - 17 - 2.1/11227=4, 10325/1.7=4...(4) HD3 LYS 98 - HE21 GLN 27 lone 8 100 - 7 - 10325/1.7=2, 10327/3.5=1 HG3 ARG 66 - HE21 GLN 27 lone 5 88 - 6 - 10325/1.7=1 HB2 LYS 98 - HE21 GLN 27 lone 4 61 - 7 - 4.2/10811=3 QG2 THR 5 - HE21 GLN 27 lone 2 85 - 2 - Peak 8169 from nnoeabs.peaks (0.74, 7.17, 109.31 ppm; 3.55 A): 2 out of 6 assignments used, quality = 0.92: QG2 VAL 29 + HE21 GLN 27 OK 76 98 - 77 - 9075=30, 9074/1.7=25...(12) QG1 VAL 29 + HE21 GLN 27 OK 66 96 - 68 - 2.1/9075=23, ~9074=16...(10) QD1 ILE 11 - HE21 GLN 27 lone 7 79 - 9 - 8746/1.7=3, 192/6.9=1 QD1 ILE 23 - HE21 GLN 27 lone 7 95 - 7 - 8746/1.7=3 QD2 LEU 109 - HE21 GLN 27 lone 3 95 - 3 - HB3 LEU 55 - HE21 GLN 27 lone 2 73 - 3 - Peak 8176 from nnoeabs.peaks (5.31, 8.52, 126.46 ppm; 3.46 A): 2 out of 2 assignments used, quality = 0.83: HA PHE 10 + H ILE 28 OK 65 99 - 66 - 8729=12, 8045/3.6=10...(20) HA ASP 26 + H ILE 28 OK 51 100 - 51 - 6322/4.5=12, 8549/3.6=9...(16) Peak 8181 from nnoeabs.peaks (5.26, 8.20, 128.13 ppm; 3.04 A): 2 out of 2 assignments used, quality = 0.81: HA THR 33 + H VAL 29 OK 74 100 - 74 - 8226=21, 3.2/9060=11...(18) HA PHE 104 + H VAL 29 OK 25 99 - 25 - 10709/3.6=5, 8186/4.0=3...(9) Peak 8208 from nnoeabs.peaks (3.95, 8.00, 109.20 ppm; 4.33 A): 3 out of 4 assignments used, quality = 0.80: HB THR 33 + H GLY 32 OK 63 100 - 63 - 3.9/6414=29, 2.1/9096=15...(7) HA LEU 70 + H GLY 32 OK 29 100 - 29 - 3.0/10813=9, 6420/4.6=5...(9) HA3 GLY 30 + H GLY 32 OK 26 68 - 38 - 8185=14, 1.8/8184=12...(7) HA ALA 64 - H GLY 32 lone 4 65 - 6 - 2.1/6407=2 Peak 8209 from nnoeabs.peaks (3.64, 8.00, 109.20 ppm; 4.60 A): 4 out of 8 assignments used, quality = 0.62: HA2 GLY 30 + H GLY 32 OK 27 77 - 35 - 1.8/8185=21, 8184=11...(5) HB2 SER 9 + H GLY 32 OK 21 100 - 21 - 4.3/10813=5, 3.0/6412=4...(8) HB3 SER 9 + H GLY 32 OK 21 100 - 21 - 4.3/10813=5, 3.0/6412=4...(8) HB3 SER 34 + H GLY 32 OK 18 99 - 18 - 10350/9084=7...(3) HD3 PRO 100 - H GLY 32 lone 8 95 - 9 - 3.0/844=2, 2.3/6404=2...(4) HA GLU 63 - H GLY 32 lone 5 75 - 6 - 5.0/6407=1 HA2 GLY 97 - H GLY 32 lone 3 88 - 3 - HB3 PHE 79 - H GLY 32 lone 3 87 - 3 - Peak 8210 from nnoeabs.peaks (0.75, 8.00, 109.20 ppm; 3.57 A): 5 out of 9 assignments used, quality = 0.91: QG1 VAL 29 + H GLY 32 OK 64 100 - 65 - 2.1/9084=16, 9085=15...(13) QG2 VAL 29 + H GLY 32 OK 55 90 - 62 - 9084=15, 2.1/9102=15...(10) QD1 ILE 11 + H GLY 32 OK 20 93 - 21 - 9095/3.6=3, 2.1/9096=3...(9) QG2 ILE 28 + H GLY 32 OK 16 68 - 25 - 4.1/10813=12, 10336=3...(7) QG2 VAL 69 + H GLY 32 OK 13 73 - 18 - 4.2/10813=4, 2.1/6404=2...(4) QD1 ILE 23 - H GLY 32 lone 9 100 - 9 - 3.3/10336=1, 8212/4.6=1 QG2 ILE 90 - H GLY 32 lone 5 70 - 8 - 9095/3.6=1, 10336=1 QD2 LEU 109 - H GLY 32 lone 3 100 - 3 - HB3 LEU 55 - H GLY 32 lone 3 90 - 4 - Peak 8212 from nnoeabs.peaks (0.74, 8.24, 113.07 ppm; 4.18 A): 3 out of 8 assignments used, quality = 0.95: QG1 VAL 29 + H THR 33 OK 74 99 - 75 - 9076/3.0=19, ~8186=16...(12) QG2 VAL 29 + H THR 33 OK 73 95 - 77 - 8186/3.0=26, 8183/4.6=15...(13) QD1 ILE 11 + H THR 33 OK 32 87 - 37 - 11213/3.0=12, 2.1/6421=7...(10) QD1 ILE 23 - H THR 33 OK 16 98 - 16 - 11213/3.0=5, 10837/3.9=2...(8) QG2 VAL 69 - H THR 33 OK 13 63 - 20 - 4.2/11215=7, 9799/3.9=4...(7) QG2 ILE 90 - H THR 33 poor 8 59 - 14 - ~11005=3, 8179/3.0=3...(5) QD2 LEU 109 - H THR 33 lone 5 98 - 5 - HB3 LEU 55 - H THR 33 lone 4 82 - 5 - Peak 8215 from nnoeabs.peaks (0.73, 9.01, 117.64 ppm; 3.43 A): 3 out of 7 assignments used, quality = 0.91: QG2 VAL 29 + H SER 34 OK 75 100 - 76 - 8183=26, 8186/3.6=16...(16) QG1 VAL 29 + H SER 34 OK 59 90 - 66 - 2.1/8183=20, 4.0/9080=12...(12) QD1 ILE 11 + H SER 34 OK 14 65 - 21 - 11213/3.6=5, 2.1/6427=4...(5) QD1 ILE 23 - H SER 34 lone 7 87 - 8 - 11213/3.6=2 QG2 VAL 21 - H SER 34 lone 4 70 - 6 - 9104/4.1=1, 11005/3.6=1 QD2 LEU 109 - H SER 34 lone 4 87 - 4 - HB3 LEU 55 - H SER 34 lone 3 59 - 5 - 1672/4.8=1 Peak 8216 from nnoeabs.peaks (2.34, 9.01, 117.64 ppm; 3.86 A): 2 out of 8 assignments used, quality = 0.72: HB3 ASP 26 + H SER 34 OK 48 98 - 49 - 4.4/8228=13, 8217/4.4=10...(7) HB2 ASP 26 + H SER 34 OK 46 95 - 49 - 4.4/8228=13, 8217/4.4=10...(7) HG2 GLU 54 - H SER 34 lone 8 99 - 8 - 8345/4.1=2, 8217/4.4=1 HB2 PRO 100 - H SER 34 lone 7 73 - 9 - 3.0/6430=2, 2.3/9120=2...(5) HB3 LEU 17 - H SER 34 lone 4 85 - 5 - 1.8/9121=1 HB2 GLU 101 - H SER 34 lone 3 95 - 3 - HB2 GLN 81 - H SER 34 lone 1 93 - 2 - HG2 GLU 75 - H SER 34 lone 1 65 - 1 - Peak 8220 from nnoeabs.peaks (4.27, 9.01, 117.64 ppm; 3.92 A): 3 out of 9 assignments used, quality = 0.82: HA ILE 28 + H SER 34 OK 62 95 - 65 - 3.6/9080=17...(12) HA VAL 29 + H SER 34 OK 46 70 - 66 - 3.2/8183=21, 3.0/9080=20...(9) HA VAL 102 + H SER 34 OK 15 82 - 18 - 9023=4, 10709/3.6=3...(6) HA ALA 24 - H SER 34 lone 9 96 - 9 - 3.6/6309=2, 8939/4.1=2 HA SER 38 - H SER 34 lone 7 79 - 8 - 8223/3.6=2, 8221/4.1=1...(4) HA LEU 109 - H SER 34 lone 6 99 - 6 - HA ASN 87 - H SER 34 lone 1 99 - 1 - HA GLN 86 - H SER 34 lone 1 61 - 2 - HA3 GLY 106 - H SER 34 lone 1 68 - 1 - Peak 8228 from nnoeabs.peaks (9.19, 9.01, 117.64 ppm; 3.59 A): 3 out of 4 assignments used, quality = 0.78: H GLN 27 + H SER 34 OK 66 95 - 70 - 6321=17, 9113/4.4=10...(17) H TRP 16 + H SER 34 OK 26 92 - 28 - 6158/2.9=7, 8229/4.0=5...(7) H LEU 12 + H SER 34 OK 13 70 - 18 - 8227/4.1=4, 9113/4.4=3...(5) HE1 TRP 80 - H SER 34 lone 5 99 - 5 - Peak 8256 from nnoeabs.peaks (2.20, 7.82, 106.16 ppm; 5.53 A): 6 out of 8 assignments used, quality = 0.91: HB2 PRO 35 + H THR 37 OK 67 98 - 68 - 3.9/6447=31, 1.8/9139=28...(7) HG2 GLU 63 + H THR 37 OK 28 88 - 31 - 4.1/1962=7, 1.8/9666=6...(8) HG3 GLU 63 + H THR 37 OK 27 87 - 31 - 4.1/1962=7, 1.8/9666=6...(8) HG3 GLN 27 + H THR 37 OK 26 98 - 27 - 3.9/8268=10, 9006/9179=5...(7) HB VAL 102 + H THR 37 OK 22 100 - 22 - 2.1/9194=10, 2.1/9195=3...(5) HG3 GLN 96 + H THR 37 OK 13 100 - 13 - 4.9/8267=3, 6433/4.6=2...(6) HG2 GLU 110 - H THR 37 lone 6 75 - 8 - 994/9139=2, 6433/4.6=1 HB2 ASN 20 - H THR 37 lone 5 97 - 5 - Peak 8267 from nnoeabs.peaks (7.46, 7.82, 106.16 ppm; 3.98 A): 2 out of 6 assignments used, quality = 0.68: H VAL 25 + H THR 37 OK 62 100 - 62 - 8971=19, 3.5/9194=15...(11) HZ2 TRP 60 + H THR 37 OK 16 100 - 16 - 10895/4.6=4, 8266/4.1=3...(5) HE22 GLN 89 - H THR 37 lone 7 88 - 8 - 8266/4.1=4, 9172/3.9=3 H GLY 97 - H THR 37 lone 7 79 - 9 - 8266/4.1=2, 9172/3.9=2 HZ2 TRP 16 - H THR 37 lone 6 96 - 6 - 11238/4.6=2 HZ3 TRP 16 - H THR 37 lone 4 98 - 5 - Peak 8268 from nnoeabs.peaks (5.04, 7.82, 106.16 ppm; 3.88 A): 4 out of 4 assignments used, quality = 0.71: HA PRO 35 + H THR 37 OK 45 100 - 46 - 3.6/6447=20, 2.3/9139=15...(7) HA GLN 27 + H THR 37 OK 24 97 - 25 - 9155/4.6=6, 10302/3.6=5...(9) HA PHE 40 + H THR 37 OK 18 98 - 18 - 3.6/6447=4, 9155/4.6=3...(5) HA LEU 17 + H THR 37 OK 15 98 - 15 - 10302/3.6=3, 9155/4.6=2...(5) Peak 8269 from nnoeabs.peaks (7.08, 8.28, 114.78 ppm; 4.55 A): 3 out of 8 assignments used, quality = 0.81: QE PHE 40 + H SER 38 OK 57 97 - 59 - 10881=19, 8265/4.0=13...(9) HZ PHE 40 + H SER 38 OK 50 99 - 51 - 2.2/10881=18...(7) QE PHE 99 + H SER 38 OK 14 75 - 18 - 10881=5, 8272/3.9=4...(6) HD21 ASN 68 - H SER 38 lone 7 85 - 8 - 8265/4.0=2, 9780/4.6=2...(4) HH2 TRP 48 - H SER 38 lone 6 100 - 6 - 8265/4.0=1, 9173/4.3=1 H LYS 98 - H SER 38 lone 6 81 - 7 - 8265/4.0=2, 9173/4.3=1 HE22 GLN 72 - H SER 38 lone 5 93 - 6 - 8265/4.0=2, 9173/4.3=1 QD PHE 10 - H SER 38 lone 3 63 - 5 - 8265/4.0=2 Peak 8279 from nnoeabs.peaks (0.20, 9.07, 121.99 ppm; 3.73 A): 2 out of 2 assignments used, quality = 0.72: QB ALA 24 + H PHE 40 OK 69 100 - 69 - 8145=33, 9199/3.6=23...(6) QG1 VAL 102 + H PHE 40 OK 10 82 - 12 - 10737/4.6=2, 653/8973=2...(6) Peak 8280 from nnoeabs.peaks (0.13, 9.07, 121.99 ppm; 3.89 A): 2 out of 3 assignments used, quality = 0.94: QB ALA 22 + H PHE 40 OK 89 100 - 90 - 8137=48, 3.7/8895=23...(11) QD1 LEU 15 + H PHE 40 OK 43 96 - 45 - 8822/4.6=15, 9200/3.6=8...(11) QD1 ILE 61 - H PHE 40 poor 9 71 - 12 - 8285/4.7=2, 9200/3.6=2...(5) Peak 8281 from nnoeabs.peaks (1.24, 9.07, 121.99 ppm; 5.15 A): 3 out of 9 assignments used, quality = 0.94: HG13 ILE 23 + H PHE 40 OK 87 96 - 90 - 8905=45, 1.8/8906=32...(12) HB3 LEU 15 + H PHE 40 OK 31 93 - 34 - 3.1/8280=13, 8128/8137=8...(7) HG12 ILE 28 + H PHE 40 OK 28 84 - 34 - 9040/3.0=9, ~9043=7...(9) HD2 LYS 52 - H PHE 40 OK 22 100 - 22 - 8305/9285=3, 3.4/9211=2...(10) HG12 ILE 67 - H PHE 40 OK 11 100 - 11 - 6287/8895=1, 8305/9285=1 HB ILE 61 - H PHE 40 OK 10 79 - 13 - 1914/4.7=3, 3.2/8280=3...(4) HB2 LEU 83 - H PHE 40 OK 10 100 - 10 - 6287/8895=2, 10886/4.1=1...(5) HG2 LYS 84 - H PHE 40 lone 6 61 - 10 - 6287/8895=1 HG2 LYS 58 - H PHE 40 lone 2 63 - 3 - Peak 8285 from nnoeabs.peaks (0.14, 9.31, 123.27 ppm; 5.10 A): 2 out of 3 assignments used, quality = 0.94: QB ALA 22 + H PHE 41 OK 90 99 - 91 - 8132/3.0=33, 8137/4.7=32...(11) QD1 LEU 15 + H PHE 41 OK 40 93 - 43 - 8280/4.7=10, 9234/3.0=10...(8) QD1 ILE 61 - H PHE 41 OK 25 65 - 38 - 9234/3.0=6, 9231/4.5=5...(12) Peak 8294 from nnoeabs.peaks (5.62, 8.73, 120.28 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.66: HA TRP 42 + H ALA 45 OK 66 100 - 66 - 9240=17, 9255/4.7=15...(16) HA ALA 22 - H ALA 45 lone 7 98 - 8 - 9255/4.7=3, 8886/9260=2 HA TRP 42 - H ASN 85 lone 4 36 - 10 - 9240=2, 9255/6538=2, 3.0/11056=1 HA ALA 22 - H ASN 85 lone 1 33 - 2 - Peak 8318 from nnoeabs.peaks (1.25, 6.75, 115.43 ppm; 3.52 A): 2 out of 8 assignments used, quality = 0.69: HD2 LYS 52 + HE21 GLN 49 OK 64 100 - 64 - 9431=16, 1.8/9436=16...(12) HG12 ILE 67 + HE21 GLN 49 OK 16 100 - 16 - 8319/1.7=5, ~9734=3...(6) HB ILE 61 - HE21 GLN 49 lone 8 90 - 9 - ~8384=3, 8319/1.7=3, ~8372=1 HB2 LEU 83 - HE21 GLN 49 lone 6 98 - 6 - 3.1/10583=2, 8319/1.7=1 HG12 ILE 28 - HE21 GLN 49 lone 5 93 - 5 - 8319/1.7=1 HB3 LEU 15 - HE21 GLN 49 lone 4 84 - 5 - 1567/9436=1 HG2 LYS 58 - HE21 GLN 49 lone 3 77 - 4 - 8319/1.7=1 HG13 ILE 23 - HE21 GLN 49 lone 3 90 - 3 - Peak 8319 from nnoeabs.peaks (1.25, 7.83, 115.43 ppm; 3.84 A): 4 out of 9 assignments used, quality = 0.83: HD2 LYS 52 + HE22 GLN 49 OK 69 99 - 70 - 8318/1.7=24, ~9436=14...(12) HG12 ILE 67 + HE22 GLN 49 OK 25 100 - 25 - 8318/1.7=6, 2.1/9734=5...(9) HG2 ARG 66 + HE22 GLN 49 OK 17 65 - 26 - 3.8/2021=7, 2.9/2043=6...(6) HB ILE 61 + HE22 GLN 49 OK 12 94 - 13 - 2.1/8384=6, 8318/1.7=3, ~8372=2 HG12 ILE 28 - HE22 GLN 49 lone 7 96 - 7 - 8318/1.7=2, ~9378=1 HB2 LEU 83 - HE22 GLN 49 lone 7 95 - 7 - 8318/1.7=2, ~10583=2 HG2 LYS 58 - HE22 GLN 49 lone 6 84 - 7 - 8318/1.7=1 HB3 LEU 15 - HE22 GLN 49 lone 4 77 - 6 - 8318/1.7=2, ~9378=1 HG13 ILE 23 - HE22 GLN 49 lone 4 84 - 4 - 8318/1.7=1 Peak 8320 from nnoeabs.peaks (7.57, 8.05, 116.44 ppm; 3.65 A): 3 out of 8 assignments used, quality = 0.82: H GLN 49 + H GLN 50 OK 68 100 - 69 - 4.6=49, 3.9/1364=12...(8) H GLN 86 + H GLN 50 OK 29 100 - 29 - 4.5/6597=10, 10021/3.0=3...(8) HD22 ASN 87 + H GLN 50 OK 21 96 - 22 - 3.5/3383=6, 5.7/6597=6...(4) HD21 ASN 78 - H GLN 50 lone 9 100 - 9 - 9356/4.3=2, 9358/4.3=2 H ASN 68 - H GLN 50 poor 9 79 - 11 - 6905/4.6=2, 4.6/6596=2...(5) H GLU 75 - H GLN 50 lone 7 73 - 10 - 4.9/6592=2, 4.0/6585=2...(4) H ALA 95 - H GLN 50 lone 5 81 - 6 - 7196/3.6=2, 2.9/6582=1 H ARG 44 - H GLN 50 lone 4 79 - 5 - Peak 8327 from nnoeabs.peaks (-0.14, 8.09, 121.12 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 70 + H LYS 52 OK 92 100 - 92 - 9838=28, 8330/3.0=27...(27) Peak 8410 from nnoeabs.peaks (1.59, 8.85, 117.44 ppm; 3.02 A): 6 out of 19 assignments used, quality = 0.94: QB ALA 62 + H ALA 64 OK 69 99 - 70 - 10459=38, 3.7/6829=14...(11) HG13 ILE 67 + H ALA 64 OK 60 99 - 61 - 2.1/8441=9, 3.0/8411=8...(23) HB2 ARG 66 + H ALA 64 OK 27 100 - 27 - 3.9/6852=8, 1.8/9689=4...(9) HB3 LYS 13 + H ALA 64 OK 17 98 - 17 - 263=3, 1.8/252=2...(7) HG LEU 36 + H ALA 64 OK 12 91 - 14 - 3.0/9689=1, 8409/2.9=1...(4) HB2 LEU 55 + H ALA 64 OK 12 95 - 13 - 4.6/9698=2, 3.0/9689=1...(4) HB3 LEU 83 - H ALA 64 poor 9 77 - 11 - 3.0/6836=2, 3.0/6830=1...(5) HB2 LEU 70 - H ALA 64 lone 7 93 - 7 - 1.8/6832=1 HD2 LYS 58 - H ALA 64 lone 7 70 - 10 - 1.8/6836=3, 11216/3.0=1 HB3 LYS 58 - H ALA 64 lone 6 70 - 9 - 3.6/6836=2, 8409/2.9=1 HB ILE 28 - H ALA 64 lone 5 71 - 7 - 3.9/9698=1, 8171/3.6=1 HG2 ARG 44 - H ALA 64 lone 4 97 - 4 - HG3 ARG 44 - H ALA 64 lone 4 96 - 4 - HG13 ILE 77 - H ALA 64 lone 3 97 - 3 - HD3 LYS 31 - H ALA 64 lone 3 63 - 4 - HD2 LYS 31 - H ALA 64 lone 3 63 - 4 - HB3 LEU 109 - H ALA 64 lone 2 73 - 2 - HB2 ARG 44 - H ALA 64 lone 1 70 - 2 - HB2 GLN 50 - H ALA 64 lone 1 61 - 2 - Peak 8411 from nnoeabs.peaks (1.81, 8.85, 117.44 ppm; 4.18 A): 4 out of 7 assignments used, quality = 0.91: HB ILE 67 + H ALA 64 OK 84 100 - 84 - 2099/3.0=24, 8406/2.9=18...(23) HB3 GLU 110 + H ALA 64 OK 22 91 - 24 - 3.0/6831=5, 8406/2.9=3...(7) HB ILE 23 + H ALA 64 OK 17 68 - 25 - 3.0/9689=5, 3.9/6829=4...(9) HB3 GLU 56 + H ALA 64 OK 17 85 - 20 - 4.0/9698=4, 1998/3.0=4...(7) HB VAL 29 - H ALA 64 lone 8 100 - 8 - 8406/2.9=2, 1998/3.0=2 HB3 GLN 86 - H ALA 64 lone 6 87 - 7 - 8406/2.9=1, 1998/3.0=1 HB VAL 76 - H ALA 64 lone 3 61 - 5 - 2.1/9965=1 Peak 8412 from nnoeabs.peaks (1.58, 6.88, 115.50 ppm; 2.80 A): 4 out of 26 assignments used, quality = 0.78: QB ALA 62 + H ASP 65 OK 57 100 - 58 - 8386=20, 8392/3.6=9...(12) QB ALA 62 + H TRP 60 OK 22 75 - 30 - 8386=10, 2.9/9699=4...(10) HB2 ARG 66 + H ASP 65 OK 20 98 - 20 - 3.9/6854=9, 4.7/6870=3...(6) HG13 ILE 67 + H ASP 65 OK 16 91 - 18 - 11216/3.6=5, 8409/3.6=4...(5) HB3 LYS 58 - H ASP 65 poor 10 87 - 11 - 1.8/8413=2, 3.0/10752=2 HB3 LYS 58 - H TRP 60 poor 8 59 - 13 - 3.0/10752=3, 9618/4.6=2...(6) HB2 LEU 55 - H ASP 65 lone 8 82 - 9 - 3.1/8413=2, 6859/4.6=1 HB2 ARG 66 - H TRP 60 lone 7 71 - 10 - 3.9/6854=3, 4.7/6870=2, 9729=1 HG LEU 36 - H ASP 65 lone 6 99 - 7 - 1048/4.6=2, 8409/3.6=1 HB3 LYS 13 - H ASP 65 lone 6 88 - 7 - 263/4.6=1, 4.0/6842=1 HG13 ILE 67 - H TRP 60 lone 5 62 - 8 - 5.1/6870=1 HB3 LEU 83 - H ASP 65 lone 4 92 - 4 - HG2 ARG 44 - H ASP 65 lone 3 100 - 3 - HG3 ARG 44 - H ASP 65 lone 3 100 - 3 - HG LEU 36 - H TRP 60 lone 3 71 - 4 - HB2 LEU 55 - H TRP 60 lone 3 55 - 5 - 3.1/8413=1 HG13 ILE 77 - H ASP 65 lone 2 100 - 2 - HB2 LEU 70 - H ASP 65 lone 2 79 - 3 - HG2 ARG 44 - H TRP 60 lone 2 74 - 3 - HG3 ARG 44 - H TRP 60 lone 2 74 - 3 - HB3 LEU 83 - H TRP 60 lone 1 63 - 2 - HB3 LYS 13 - H TRP 60 lone 1 60 - 2 - HG13 ILE 77 - H TRP 60 lone 1 74 - 1 - HB2 LEU 70 - H TRP 60 lone 1 52 - 2 - HB3 LEU 109 - H ASP 65 lone 1 90 - 1 - HB3 LEU 109 - H TRP 60 lone 1 61 - 1 - Peak 8413 from nnoeabs.peaks (0.33, 6.88, 115.50 ppm; 3.66 A): 6 out of 10 assignments used, quality = 0.86: QG2 ILE 61 + H ASP 65 OK 55 98 - 56 - 8382=13, 8384/4.6=11...(9) QG2 ILE 61 + H TRP 60 OK 32 71 - 45 - 8382=10, 4.0/6790=10...(10) QD2 LEU 55 + H ASP 65 OK 23 100 - 23 - 8418/4.6=7, 10504=3...(9) HB2 LYS 58 + H ASP 65 OK 18 85 - 22 - 3.0/10752=3, 8418/4.6=3...(9) HB2 LYS 58 + H TRP 60 OK 15 57 - 27 - 3.0/10752=6, 6801/4.6=5...(8) QD2 LEU 55 + H TRP 60 OK 12 74 - 16 - 6801/4.6=3, 10504=2...(7) QG1 VAL 21 - H ASP 65 lone 6 95 - 6 - 8418/4.6=1 QG1 VAL 21 - H TRP 60 lone 4 66 - 6 - QG2 VAL 76 - H ASP 65 lone 4 73 - 6 - 10504=1, 2.1/9918=1 QG2 VAL 76 - H TRP 60 lone 3 48 - 7 - 2.1/9918=2, 10504=2 Peak 8418 from nnoeabs.peaks (0.33, 7.83, 120.22 ppm; 3.43 A): 4 out of 5 assignments used, quality = 0.93: QG2 ILE 61 + H ARG 66 OK 67 99 - 69 - 8384=26, 9624/3.0=14...(15) QD2 LEU 55 + H ARG 66 OK 63 100 - 63 - 2.1/9702=9, 9496/3.0=9...(24) HB2 LYS 58 + H ARG 66 OK 31 87 - 36 - 8422/3.0=4, 9709/3.9=3...(16) QG1 VAL 21 + H ARG 66 OK 13 94 - 14 - 11273/3.0=2, 8868/3.9=2 QG2 VAL 76 - H ARG 66 lone 6 71 - 9 - 8422/3.0=1 Peak 8446 from nnoeabs.peaks (1.09, 7.05, 114.06 ppm; 4.41 A): 3 out of 14 assignments used, quality = 0.62: HB2 LEU 51 + HD21 ASN 68 OK 31 99 - 31 - 9774/1.7=13, ~9774=6...(5) HG LEU 51 + HD21 ASN 68 OK 28 95 - 30 - 9774/1.7=11, ~9774=7...(5) QG2 THR 8 + HD21 ASN 68 OK 23 99 - 24 - 9774/1.7=8, 8025=7...(5) HD3 LYS 98 - HD21 ASN 68 poor 10 92 - 11 - 9774/1.7=4, 1.8/8447=2, ~8448=1 QG2 THR 8 - HE21 GLN 81 poor 6 46 - 12 - 8025=3, 8023/1.7=3, 2.1/8694=2 HB VAL 14 - HD21 ASN 68 lone 2 79 - 3 - HG3 ARG 66 - HD21 ASN 68 lone 2 61 - 3 - HD3 LYS 98 - HE21 GLN 81 lone 2 40 - 4 - HB2 LEU 51 - HE21 GLN 81 lone 1 46 - 3 - HG LEU 51 - HE21 GLN 81 lone 1 42 - 3 - HG3 ARG 66 - HE21 GLN 81 lone 1 24 - 5 - ~10975=2, 2067/3.5=1 QG2 THR 5 - HD21 ASN 68 lone 1 57 - 1 - HB VAL 14 - HE21 GLN 81 lone 0 32 - 1 - QG2 THR 5 - HE21 GLN 81 lone 0 22 - 1 - Peak 8447 from nnoeabs.peaks (0.88, 7.05, 114.06 ppm; 4.33 A): 5 out of 22 assignments used, quality = 0.89: QG1 VAL 69 + HD21 ASN 68 OK 65 99 - 67 - 9804/3.5=12, 9804/3.5=12...(13) QG2 ILE 67 + HD21 ASN 68 OK 43 93 - 46 - 4.3/6908=14, 9763/4.4=10...(7) QD1 LEU 51 + HD21 ASN 68 OK 28 87 - 32 - 2.1/8446=9, 3.1/8446=8...(6) HD2 LYS 98 + HD21 ASN 68 OK 12 97 - 12 - 1.8/8446=3, ~9774=3, 8448/1.7=1 QG2 VAL 103 + HD21 ASN 68 OK 10 97 - 11 - 8448/1.7=2, 9763/4.4=2 QG1 VAL 69 - HE21 GLN 81 poor 9 46 - 19 - 8453/3.5=3, 8452/4.6=3...(6) QG1 VAL 103 - HD21 ASN 68 lone 8 99 - 8 - ~8448=2, 9763/4.4=1, 8448/1.7=1 QG2 ILE 11 - HD21 ASN 68 lone 7 77 - 10 - 4.0/6084=2, ~9774=1 QD2 LEU 17 - HE21 GLN 81 poor 6 24 - 26 - ~10299=3, ~8541=3...(13) QD2 LEU 17 - HD21 ASN 68 lone 6 61 - 9 - 2.1/9770=2, ~9775=1, 4.8/9784=1 QG2 VAL 25 - HD21 ASN 68 lone 4 70 - 5 - 2.1/8968=1 QD1 LEU 12 - HD21 ASN 68 lone 3 68 - 5 - QG1 VAL 103 - HE21 GLN 81 lone 2 46 - 5 - HD2 LYS 98 - HE21 GLN 81 lone 2 44 - 5 - QG2 VAL 103 - HE21 GLN 81 lone 2 44 - 4 - 10831/4.6=1 QG2 ILE 11 - HE21 GLN 81 lone 2 31 - 6 - 4.0/6084=1 QG1 VAL 6 - HD21 ASN 68 lone 2 61 - 2 - QD1 LEU 51 - HE21 GLN 81 lone 1 37 - 4 - QD1 LEU 12 - HE21 GLN 81 lone 1 26 - 5 - QG2 ILE 67 - HE21 GLN 81 lone 1 41 - 3 - QG2 VAL 25 - HE21 GLN 81 lone 1 27 - 4 - 2.1/8968=1 QG1 VAL 6 - HE21 GLN 81 lone 1 24 - 4 - Peak 8448 from nnoeabs.peaks (0.90, 7.99, 114.06 ppm; 4.71 A): 4 out of 7 assignments used, quality = 0.90: QG1 VAL 69 + HD22 ASN 68 OK 70 99 - 71 - 9804/3.5=14, 9804/3.5=14...(14) QG2 ILE 67 + HD22 ASN 68 OK 56 100 - 57 - 4.3/6904=22, 9763/4.4=12...(9) HG3 LYS 52 + HD22 ASN 68 OK 15 63 - 23 - 1.8/9773=5, 2.9/9775=4...(7) QG2 VAL 103 + HD22 ASN 68 OK 12 99 - 12 - 9763/4.4=2, 6896/5.7=2...(6) HD2 LYS 98 - HD22 ASN 68 poor 8 65 - 13 - 1.8/9774=4, ~8446=3, 8447/1.7=2 QG1 VAL 103 - HD22 ASN 68 lone 6 73 - 8 - ~8447=2, 9763/4.4=1...(4) QG1 VAL 76 - HD22 ASN 68 lone 4 61 - 6 - Peak 8472 from nnoeabs.peaks (0.90, 6.80, 111.21 ppm; 3.23 A): 3 out of 7 assignments used, quality = 0.79: QG2 ILE 67 + HD21 ASN 71 OK 71 100 - 71 - 8437=43, 8440/1.7=21...(10) QG1 VAL 69 + HD21 ASN 71 OK 19 99 - 19 - 8475/1.7=6, 9796/5.7=3...(6) QG2 VAL 103 + HD21 ASN 71 OK 13 99 - 13 - 8475/1.7=4, 9855/3.5=2...(5) QG1 VAL 103 - HD21 ASN 71 poor 9 73 - 13 - 8475/1.7=3, ~8475=2...(6) HG3 LYS 52 - HD21 ASN 71 lone 5 63 - 8 - 3.8/11007=2, 3.8/6976=1 HD2 LYS 98 - HD21 ASN 71 lone 2 65 - 2 - QG1 VAL 76 - HD21 ASN 71 lone 0 61 - 1 - Peak 8473 from nnoeabs.peaks (0.97, 6.75, 111.17 ppm; 3.11 A): 3 out of 8 assignments used, quality = 0.53: QG2 THR 74 + HD22 ASN 78 OK 41 99 - 42 - 8482=15, 8515/1.7=14...(10) QG1 VAL 76 + HD22 ASN 78 OK 11 75 - 15 - 8482=5, 8515/1.7=4...(5) HG3 LYS 52 + HD22 ASN 78 OK 10 73 - 14 - 8515/1.7=3, 2.9/9436=3...(7) QG1 VAL 25 - HD22 ASN 78 lone 8 100 - 7 - 8515/1.7=3, 8154/3.5=1 QG2 THR 37 - HD22 ASN 78 lone 6 85 - 7 - 8515/1.7=3, 9187/3.5=2 HG13 ILE 28 - HD22 ASN 78 lone 6 94 - 6 - 8515/1.7=2 QG1 VAL 14 - HD22 ASN 78 lone 5 87 - 6 - 8515/1.7=2, 8482=1 HB2 LEU 15 - HD22 ASN 78 lone 4 96 - 4 - 8515/1.7=2 Peak 8475 from nnoeabs.peaks (0.90, 7.79, 111.21 ppm; 3.48 A): 4 out of 6 assignments used, quality = 0.86: QG2 ILE 67 + HD22 ASN 71 OK 73 100 - 73 - 8437/1.7=34, 8440=31...(11) QG1 VAL 69 + HD22 ASN 71 OK 26 100 - 27 - 8472/1.7=6, 3.2/2172=4...(6) QG2 VAL 103 + HD22 ASN 71 OK 17 100 - 16 - 8472/1.7=4, 9855/3.5=3...(6) QG1 VAL 103 + HD22 ASN 71 OK 13 87 - 15 - 8472/1.7=3, ~8472=3...(6) HD2 LYS 98 - HD22 ASN 71 lone 3 81 - 3 - QD1 LEU 51 - HD22 ASN 71 lone 2 61 - 3 - Peak 8487 from nnoeabs.peaks (0.84, 8.38, 120.97 ppm; 3.54 A): 6 out of 32 assignments used, quality = 0.94: QD1 LEU 12 + H ALA 73 OK 62 100 - 62 - 2.1/8488=15, 8081=8...(18) QG2 VAL 102 + H ALA 73 OK 37 100 - 37 - 2894=6, 2.1/2888=6...(12) QG2 ILE 11 + H ALA 73 OK 33 99 - 34 - 8736=8, 2.9/8744=3...(11) QD1 LEU 109 + H ALA 73 OK 30 100 - 30 - 2.1/7035=3, 8492/2.9=3...(12) QD1 LEU 51 + H ALA 73 OK 28 96 - 30 - 2.1/10421=5...(10) QD2 LEU 17 + H ALA 73 OK 27 100 - 28 - 2894=3, 10711/3.0=2...(12) HB2 LYS 84 - H ALA 73 OK 25 100 - 25 - 3.0/7034=4, 1.8/7035=3...(8) QD1 LEU 109 - H GLU 110 OK 24 68 - 35 - 3037/4.2=11, 3036/3.6=11...(7) QD1 LEU 17 - H ALA 73 OK 23 100 - 24 - 2.1/489=3, 3.1/465=2...(10) HD2 LYS 98 - H ALA 73 OK 20 84 - 23 - 3.0/9901=2, 2737/3.0=2...(10) QG2 VAL 25 - H ALA 73 OK 15 100 - 15 - 8081=2, ~8953=1, 8492/2.9=1 QG2 ILE 23 - H ALA 73 OK 13 61 - 21 - 11154=4, 3.3/8744=3...(9) HG LEU 15 - H ALA 73 OK 12 100 - 11 - 8492/2.9=1 QG1 VAL 6 - H ALA 73 OK 11 100 - 11 - 2.1/7028=1, 2905=1...(4) QG2 VAL 6 - H ALA 73 OK 11 100 - 11 - 2.1/7028=1, 4.3/7036=1...(4) QG2 VAL 102 - H GLU 110 OK 10 68 - 15 - 2.1/2888=2, 2894=2...(6) QD1 LEU 12 - H GLU 110 OK 10 67 - 15 - 3017/4.2=3, 3009/4.2=2...(5) QG2 ILE 11 - H GLU 110 poor 10 65 - 15 - 8736=4, 8061/3.6=2...(4) QG1 VAL 103 - H ALA 73 poor 9 77 - 11 - 2.1/2900=2, 2.1/2910=2...(4) QD1 LEU 51 - H GLU 110 poor 7 61 - 12 - 3009/4.2=2, 3017/4.2=2 QG1 VAL 6 - H GLU 110 lone 6 68 - 9 - QG2 VAL 6 - H GLU 110 lone 6 67 - 9 - HB2 LYS 84 - H GLU 110 lone 6 67 - 8 - 3017/4.2=2, 3009/4.2=2 QG1 VAL 103 - H GLU 110 lone 4 45 - 9 - 2.1/2900=2, 2.1/2910=1 QD2 LEU 17 - H GLU 110 lone 4 68 - 6 - QD1 ILE 67 - H ALA 73 lone 3 57 - 6 - 10468/9902=2 QD1 LEU 17 - H GLU 110 lone 3 67 - 5 - QG2 VAL 25 - H GLU 110 lone 3 67 - 4 - QD1 ILE 67 - H GLU 110 lone 2 32 - 6 - 2134/3.6=1, 10469/5.0=1 HG LEU 15 - H GLU 110 lone 1 68 - 2 - QG2 ILE 23 - H GLU 110 lone 1 34 - 4 - HD2 LYS 98 - H GLU 110 lone 1 50 - 2 - Peak 8488 from nnoeabs.peaks (0.62, 8.38, 120.97 ppm; 3.41 A): 3 out of 8 assignments used, quality = 0.86: QD2 LEU 12 + H ALA 73 OK 70 99 - 71 - 8080=15, 8490/3.0=14...(24) QD1 LEU 83 + H ALA 73 OK 32 96 - 33 - 8494/2.9=6, 8490/3.0=6...(10) QD1 ILE 77 + H ALA 73 OK 30 73 - 42 - 8494/2.9=9, 8490/3.0=8...(12) QD1 ILE 77 - H GLU 110 poor 9 42 - 21 - 2462=3, 2.1/2446=3...(9) QD2 LEU 12 - H GLU 110 poor 9 65 - 13 - 8080=2, 237/4.2=2 HB2 PRO 43 - H ALA 73 poor 7 70 - 10 - 8494/2.9=2, 3.0/7022=2...(4) QD1 LEU 83 - H GLU 110 lone 3 61 - 4 - HB2 PRO 43 - H GLU 110 lone 1 40 - 4 - Peak 8515 from nnoeabs.peaks (0.98, 7.57, 111.17 ppm; 3.20 A): 0 out of 8 assignments used, low quality = 0.35: QG2 THR 74 - HD21 ASN 78 OK 35 97 - 36 - 8473/1.7=16, 2349=5...(9) QG1 VAL 76 - HD21 ASN 78 poor 9 68 - 14 - 8473/1.7=4, 2349=2...(5) QG1 VAL 25 - HD21 ASN 78 lone 8 100 - 8 - 8473/1.7=3, 8154/3.5=1 HG3 LYS 52 - HD21 ASN 78 poor 7 65 - 11 - 8473/1.7=4, ~9436=2...(5) QG2 THR 37 - HD21 ASN 78 lone 7 91 - 8 - 8473/1.7=3, 9187/3.5=2 HG13 ILE 28 - HD21 ASN 78 lone 6 90 - 6 - 8473/1.7=2, 9990/3.5=1 QG1 VAL 14 - HD21 ASN 78 lone 5 81 - 6 - 8473/1.7=2 HB2 LEU 15 - HD21 ASN 78 lone 4 93 - 4 - 8473/1.7=2 Peak 8525 from nnoeabs.peaks (0.86, 8.85, 115.51 ppm; 3.56 A): 7 out of 17 assignments used, quality = 0.85: QG2 VAL 102 + H GLU 101 OK 34 87 - 39 - 4.0/7268=15...(6) QD1 LEU 12 + H GLU 101 OK 29 95 - 31 - 232=5, 2.1/240=5...(9) QG2 ILE 11 + H GLU 101 OK 27 98 - 28 - 8739=7, 10204/3.0=3...(9) QD2 LEU 17 + H GLU 101 OK 22 92 - 25 - 10301=5, 10204/3.0=3...(9) QG2 VAL 25 + H GLU 101 OK 19 96 - 20 - 3.2/10188=5, 232=3...(5) QD1 LEU 17 + H GLU 101 OK 17 82 - 21 - 2.1/10301=4, 10204/3.0=3...(9) HD2 LYS 98 + H GLU 101 OK 12 100 - 12 - 3.0/10203=4...(3) QG1 VAL 103 - H GLU 101 lone 8 99 - 8 - 10204/3.0=1 QD1 LEU 51 - H GLU 101 lone 7 100 - 7 - 232=1 QG2 VAL 103 - H GLU 101 lone 5 73 - 7 - HG LEU 15 - H GLU 101 lone 5 90 - 5 - QG2 ILE 67 - H GLU 101 lone 4 63 - 6 - 3.1/8441=1 QG1 VAL 69 - H GLU 101 lone 4 79 - 5 - QD1 LEU 109 - H GLU 101 lone 4 90 - 4 - QG1 VAL 6 - H GLU 101 lone 4 92 - 4 - QG2 VAL 6 - H GLU 101 lone 3 85 - 4 - HB2 LYS 84 - H GLU 101 lone 2 85 - 3 - Peak 8562 from nnoeabs.peaks (8.80, 9.07, 121.99 ppm; 3.62 A): 2 out of 4 assignments used, quality = 0.82: H ILE 23 + H PHE 40 OK 79 100 - 79 - 8895=33, 3.7/8137=21...(12) H GLU 63 + H PHE 40 OK 11 100 - 11 - 10882/4.1=1, 635/8905=1...(8) H ILE 90 - H PHE 40 lone 9 97 - 9 - 603/8896=1, 635/8905=1 H ASN 85 - H PHE 40 lone 2 68 - 3 - Peak 8597 from nnoeabs.peaks (4.39, 8.62, 127.23 ppm; 3.64 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 103 + H PHE 104 OK 100 100 - 100 - 3.6=100 HA ASP 82 - H PHE 104 OK 13 79 - 16 - 10382/4.1=3, 10382/4.1=3...(5) HA ASN 78 - H PHE 104 lone 6 100 - 6 - 2901/4.5=1, 7287/4.6=1 HA GLU 101 - H PHE 104 lone 3 70 - 5 - 7287/4.6=2 HA ASN 85 - H PHE 104 lone 2 79 - 3 - Peak 8598 from nnoeabs.peaks (8.62, 8.62, 127.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 104 + H PHE 104 OK 100 100 - 100 Peak 8599 from nnoeabs.peaks (2.94, 8.62, 127.23 ppm; 4.14 A): 2 out of 13 assignments used, quality = 1.00: HB3 PHE 104 + H PHE 104 OK 100 100 - 100 - 4.1=100 HB2 PHE 104 + H PHE 104 OK 99 99 - 100 - 4.1=100 HB3 ASP 82 - H PHE 104 OK 13 100 - 13 - 3.0/8597=3, 2917/3.0=2...(5) HB2 ASN 71 - H PHE 104 OK 11 100 - 11 - 9855/4.3=4, 9855/4.3=3 HB2 TRP 60 - H PHE 104 lone 7 87 - 9 - 1883/4.5=2, 3.9/10236=2...(4) HE2 LYS 52 - H PHE 104 lone 7 100 - 7 - 2917/3.0=1, 5719/4.5=1 HD3 ARG 66 - H PHE 104 lone 4 65 - 6 - HB3 ASN 78 - H PHE 104 lone 3 61 - 5 - 3.0/8597=2 HE3 LYS 31 - H PHE 104 lone 3 100 - 3 - HE2 LYS 31 - H PHE 104 lone 3 100 - 3 - HD2 ARG 44 - H PHE 104 lone 2 82 - 2 - HD3 ARG 44 - H PHE 104 lone 2 81 - 2 - HB3 HIS 111 - H PHE 104 lone 1 100 - 1 - Peak 8600 from nnoeabs.peaks (2.78, 8.41, 115.44 ppm; 4.21 A): 1 out of 8 assignments used, quality = 1.00: * HB2 TRP 48 + H TRP 48 OK 100 100 - 100 - 4.0=100 HE3 LYS 52 - H TRP 48 OK 34 92 - 37 - 8625/3.0=6, 3.0/1560=4...(15) HD2 ARG 66 - H TRP 48 OK 21 99 - 21 - 8625/3.0=4, 8603/4.0=3...(8) HE3 LYS 84 - H TRP 48 OK 11 97 - 11 - 8625/3.0=2, 8603/4.0=1...(4) HB2 ASN 108 - H TRP 48 lone 9 100 - 9 - 8625/3.0=2, 8603/4.0=2 HG2 GLN 81 - H TRP 48 lone 7 100 - 7 - 8625/3.0=1, 8603/4.0=1 HB2 PHE 10 - H TRP 48 lone 5 65 - 8 - 8625/3.0=1 HB2 ASP 18 - H TRP 48 lone 4 61 - 6 - 3.0/490=2, 3.9/6674=1 Peak 8601 from nnoeabs.peaks (3.39, 8.41, 115.44 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TRP 48 + H TRP 48 OK 100 100 - 100 - 4.0=100 HA ILE 77 + H TRP 48 OK 54 100 - 54 - 8309/3.6=10...(17) HB3 PHE 40 - H TRP 48 OK 42 100 - 42 - 8309/3.6=18, 8310/3.6=11...(8) Peak 8606 from nnoeabs.peaks (8.41, 8.41, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TRP 48 + H TRP 48 OK 100 100 - 100 Peak 8607 from nnoeabs.peaks (7.57, 7.57, 118.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 49 + H GLN 49 OK 100 100 - 100 Peak 8608 from nnoeabs.peaks (3.46, 7.57, 118.11 ppm; 4.20 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 49 + H GLN 49 OK 100 100 - 100 - 3.0=100 HA LEU 51 - H GLN 49 OK 39 97 - 41 - 9355=5, 6582/4.6=5...(16) HA ARG 66 - H GLN 49 OK 39 100 - 39 - 1365/3.9=6, 1357/3.9=6...(13) HA ALA 95 - H GLN 49 OK 17 93 - 18 - 2623=3, 1365/3.9=2...(9) HB3 TRP 80 - H GLN 49 OK 16 94 - 17 - 2538/4.6=3, 4.2/9352=2...(7) HB2 SER 38 - H GLN 49 lone 5 71 - 7 - 6582/4.6=2 Peak 8610 from nnoeabs.peaks (9.46, 9.45, 118.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 81 + H GLN 81 OK 100 100 - 100 Peak 8614 from nnoeabs.peaks (6.81, 9.20, 127.20 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * HZ2 TRP 80 + HE1 TRP 80 OK 100 100 - 100 - 2.8=100 HD1 TRP 42 - HE1 TRP 80 OK 13 94 - 14 - 10712/5.9=5, 5705/5.0=3...(4) HZ PHE 41 - HE1 TRP 80 lone 8 90 - 9 - 3.8/11124=3, ~5575=2...(4) HD21 ASN 71 - HE1 TRP 80 lone 5 100 - 5 - 10454/10514=1 HD21 ASN 87 - HE1 TRP 80 lone 2 98 - 2 - Peak 8617 from nnoeabs.peaks (9.74, 9.74, 130.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 16 + HE1 TRP 16 OK 100 100 - 100 Peak 8618 from nnoeabs.peaks (7.16, 9.74, 130.22 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HD1 TRP 16 + HE1 TRP 16 OK 100 100 - 100 - 2.6=100 QD PHE 104 - HE1 TRP 16 OK 12 95 - 13 - 436/5.3=3, 426/5.3=3...(5) HE21 GLN 27 - HE1 TRP 16 lone 3 93 - 4 - QD PHE 40 - HE1 TRP 16 lone 2 77 - 3 - HD2 HIS 59 - HE1 TRP 16 lone 1 73 - 1 - Peak 8619 from nnoeabs.peaks (7.47, 9.74, 130.22 ppm; 5.04 A): 2 out of 5 assignments used, quality = 1.00: * HZ2 TRP 16 + HE1 TRP 16 OK 100 100 - 100 - 2.8=100 HZ3 TRP 16 + HE1 TRP 16 OK 55 87 - 63 - 5.9=62 HZ2 TRP 60 - HE1 TRP 16 lone 8 100 - 8 - ~8643=2, ~5665=1...(4) H VAL 25 - HE1 TRP 16 lone 4 95 - 4 - ~659=1, 5530/5.3=1 HE22 GLN 89 - HE1 TRP 16 lone 2 69 - 3 - Peak 8637 from nnoeabs.peaks (9.51, 9.51, 130.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 48 + HE1 TRP 48 OK 100 100 - 100 Peak 8638 from nnoeabs.peaks (7.32, 9.51, 130.48 ppm; 3.11 A): 1 out of 12 assignments used, quality = 1.00: * HZ2 TRP 48 + HE1 TRP 48 OK 100 100 - 100 - 2.8=100 QD PHE 99 - HE1 TRP 48 OK 13 93 - 14 - 2.2/9310=2, 5630/5.0=2...(4) HZ3 TRP 42 - HE1 TRP 48 lone 7 96 - 7 - 2.5/9309=1 HZ PHE 10 - HE1 TRP 48 lone 7 100 - 7 - 3.8/9310=1 QE PHE 79 - HE1 TRP 48 lone 6 97 - 7 - HE3 TRP 60 - HE1 TRP 48 lone 5 92 - 6 - ~10833=1, 4.2/9342=1 HE3 TRP 80 - HE1 TRP 48 lone 3 93 - 4 - QE PHE 104 - HE1 TRP 48 lone 3 99 - 3 - H ASN 20 - HE1 TRP 48 lone 2 99 - 2 - HE22 GLN 81 - HE1 TRP 48 lone 2 98 - 2 - HE22 GLN 50 - HE1 TRP 48 lone 1 75 - 2 - HH2 TRP 16 - HE1 TRP 48 lone 1 65 - 1 - Peak 8639 from nnoeabs.peaks (6.70, 9.51, 130.48 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * HD1 TRP 48 + HE1 TRP 48 OK 100 100 - 100 - 2.6=100 HE22 GLN 27 - HE1 TRP 48 lone 7 99 - 7 - HE21 GLN 89 - HE1 TRP 48 lone 1 68 - 2 - Peak 8642 from nnoeabs.peaks (10.44, 10.44, 130.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 60 + HE1 TRP 60 OK 100 100 - 100 Peak 8643 from nnoeabs.peaks (7.46, 10.44, 130.59 ppm; 3.03 A): 1 out of 6 assignments used, quality = 1.00: * HZ2 TRP 60 + HE1 TRP 60 OK 100 100 - 100 - 2.8=100 HZ2 TRP 16 - HE1 TRP 60 lone 6 99 - 7 - H VAL 25 - HE1 TRP 60 lone 6 99 - 6 - 8239/10352=2 HZ3 TRP 16 - HE1 TRP 60 lone 4 94 - 4 - HE22 GLN 89 - HE1 TRP 60 lone 2 81 - 2 - H GLY 97 - HE1 TRP 60 lone 2 70 - 3 - Peak 8644 from nnoeabs.peaks (7.19, 10.44, 130.59 ppm; 2.71 A): 1 out of 6 assignments used, quality = 1.00: * HD1 TRP 60 + HE1 TRP 60 OK 100 100 - 100 - 2.6=100 HZ3 TRP 60 - HE1 TRP 60 OK 23 84 - 27 - 5.9=10, 2.4/9583=5...(8) HZ3 TRP 80 - HE1 TRP 60 OK 11 90 - 12 - 2.4/9582=2, ~9579=1...(6) HE21 GLN 27 - HE1 TRP 60 lone 6 92 - 7 - 10811/5.0=1...(3) QD PHE 104 - HE1 TRP 60 lone 6 90 - 7 - 2.2/9583=1 HD21 ASN 85 - HE1 TRP 60 lone 1 96 - 1 - Peak 8657 from nnoeabs.peaks (9.52, 8.47, 115.55 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.85: HE1 TRP 48 + H THR 74 OK 85 98 - 87 - 9307=31, 8501/3.6=30...(14) Peak 8671 from nnoeabs.peaks (4.72, 8.14, 122.35 ppm; 4.40 A): 3 out of 10 assignments used, quality = 0.69: HA PHE 79 + H PHE 79 OK 56 56 - 100 - 3.0=100 HA TRP 16 + H PHE 79 OK 20 57 - 35 - 2503/4.1=8, 2512/4.1=7...(9) HA PHE 79 + H VAL 6 OK 12 96 - 12 - 2493=3, 3.6/7156=2...(6) HA ASN 108 - H VAL 6 poor 9 68 - 13 - 8670/3.0=4, 2980=4...(4) HA LEU 36 - H PHE 79 poor 6 60 - 10 - 2512/4.1=2, 2503/4.1=2...(4) HA TRP 16 - H VAL 6 lone 6 97 - 6 - 8670/3.0=2, 8676/4.5=1 HA LEU 12 - H VAL 6 lone 3 59 - 5 - 8670/3.0=2 HA LEU 36 - H VAL 6 lone 3 99 - 3 - HA ASN 108 - H PHE 79 lone 1 35 - 4 - HA LEU 12 - H PHE 79 lone 1 30 - 4 - Peak 8699 from nnoeabs.peaks (7.00, 8.51, 118.95 ppm; 4.23 A): 2 out of 10 assignments used, quality = 0.60: H ALA 57 + H GLU 56 OK 41 45 - 91 - 4.5=80, 6736/4.0=12...(12) H LYS 58 + H GLU 56 OK 32 54 - 60 - 9561/3.6=13, 9560/3.0=10...(15) H LYS 58 - H SER 9 lone 10 99 - 10 - 8694/4.2=3, 3.0/6061=1 H ILE 61 - H GLU 56 poor 8 39 - 21 - 6801/4.7=4, 9494/3.6=3...(11) H ALA 57 - H SER 9 lone 6 90 - 6 - 6729/4.2=1 HE21 GLN 81 - H SER 9 lone 4 85 - 5 - 8694/4.2=1 QE PHE 41 - H GLU 56 poor 4 33 - 11 - 1725/4.0=2, 1709/3.0=2...(5) H ILE 61 - H SER 9 lone 1 81 - 2 - QE PHE 41 - H SER 9 lone 1 71 - 2 - HE21 GLN 81 - H GLU 56 lone 1 42 - 2 - Peak 8707 from nnoeabs.peaks (0.97, 8.17, 119.03 ppm; 4.02 A): 3 out of 8 assignments used, quality = 0.92: HG13 ILE 28 + H PHE 10 OK 77 94 - 82 - 2.1/8043=22, 782=13...(24) QG1 VAL 25 + H PHE 10 OK 53 100 - 54 - 8950/4.0=13, 8154/4.0=12...(10) HG3 LYS 52 + H PHE 10 OK 24 73 - 33 - 8714/3.0=4, 3.8/6073=4...(12) QG1 VAL 14 - H PHE 10 OK 15 87 - 17 - 8714/3.0=2, 8950/4.0=2...(6) HB2 LEU 15 - H PHE 10 OK 14 96 - 15 - 8714/3.0=3, 8722/4.5=2...(6) QG2 THR 37 - H PHE 10 OK 14 85 - 17 - 8756/4.7=3, 2.1/8725=3...(6) QG2 THR 74 - H PHE 10 OK 14 99 - 14 - 8714/3.0=1, 3.2/2396=1 QG1 VAL 76 - H PHE 10 OK 12 75 - 16 - 3.2/2396=2, 8722/4.5=2...(6) Peak 8708 from nnoeabs.peaks (0.88, 8.17, 119.03 ppm; 4.09 A): 3 out of 11 assignments used, quality = 0.94: QG1 VAL 69 + H PHE 10 OK 80 99 - 81 - 9803/3.0=26, 2193=16...(18) QG2 ILE 11 + H PHE 10 OK 56 75 - 75 - 4.0/6078=13, 8060/3.0=12...(22) QG2 ILE 67 + H PHE 10 OK 37 94 - 40 - 9732=6, 3.2/2096=5...(15) QG2 VAL 25 - H PHE 10 OK 23 68 - 34 - 2.1/8707=9, ~8960=6...(9) QD1 LEU 51 - H PHE 10 OK 15 85 - 17 - 2.1/8042=3, 3.1/8042=3...(4) HD2 LYS 98 - H PHE 10 OK 13 96 - 13 - 8718/4.0=2, 1.8/8042=2...(5) QG2 VAL 103 - H PHE 10 lone 9 98 - 9 - QG1 VAL 103 - H PHE 10 lone 8 99 - 8 - QD1 LEU 12 - H PHE 10 poor 7 65 - 11 - 676/4.7=2, 8715/3.0=1 QG1 VAL 6 - H PHE 10 lone 6 59 - 10 - 2.1/52=1 QD2 LEU 17 - H PHE 10 lone 5 59 - 9 - 6089/4.7=1 Peak 8709 from nnoeabs.peaks (0.78, 8.17, 119.03 ppm; 4.16 A): 4 out of 12 assignments used, quality = 1.00: QG2 ILE 28 + H PHE 10 OK 82 100 - 82 - 3.2/8043=18, 2.1/758=11...(24) QG2 VAL 69 + H PHE 10 OK 80 100 - 80 - 9802/3.0=17, ~9803=16...(19) QD1 ILE 11 + H PHE 10 OK 74 97 - 77 - 2.1/8042=11, 4.9/6078=10...(25) QD2 LEU 36 + H PHE 10 OK 50 99 - 51 - 9161/3.0=12, 8238/4.5=9...(11) HG2 LYS 52 - H PHE 10 OK 38 98 - 39 - 3.8/6073=5, 1.8/8707=4...(12) QG1 VAL 29 - H PHE 10 OK 36 81 - 45 - 2.1/803=8, 809=7...(13) QD1 ILE 67 - H PHE 10 OK 35 91 - 38 - 3.1/9732=5, 4.2/2096=4...(15) QG2 ILE 90 - H PHE 10 OK 30 100 - 30 - 3.2/8043=7, ~8717=3...(10) HB3 LEU 55 - H PHE 10 OK 22 99 - 23 - 3.1/9487=2, 1.8/8710=2...(8) QD1 ILE 23 - H PHE 10 OK 17 84 - 20 - 8063/3.0=3, 8908=2...(4) QG2 ILE 23 - H PHE 10 OK 14 88 - 16 - ~8063=1, 3.3/8908=1...(4) QD2 LEU 109 - H PHE 10 lone 5 84 - 5 - Peak 8710 from nnoeabs.peaks (1.62, 8.17, 119.03 ppm; 4.64 A): 3 out of 13 assignments used, quality = 0.99: HB ILE 28 + H PHE 10 OK 90 100 - 90 - 3.2/8043=22, 9034/3.0=18...(24) HB ILE 11 + H PHE 10 OK 81 98 - 82 - 4.0/6078=16, 8059/3.0=16...(25) HB2 LEU 70 + H PHE 10 OK 54 98 - 56 - 2205=9, 3.1/2230=8...(14) HG13 ILE 67 - H PHE 10 OK 34 91 - 38 - 3.2/9732=6, 4.0/2096=6...(13) HB2 LEU 55 - H PHE 10 OK 22 96 - 23 - 3.1/9487=3, 8712/3.0=2...(9) HD2 LYS 58 - H PHE 10 OK 17 100 - 17 - 8712/3.0=2, 1804/4.5=2...(4) HB2 GLN 50 - H PHE 10 OK 14 100 - 14 - 6088/4.7=2, ~11234=2, 8712/3.0=1 HB2 ARG 66 - H PHE 10 OK 14 77 - 18 - 4.7/9738=3, 3.4/6073=2...(7) HB3 LYS 13 - H PHE 10 OK 13 93 - 13 - ~10801=3, 8712/3.0=2...(5) HD2 LYS 31 - H PHE 10 OK 12 100 - 12 - 6088/4.7=1, 8712/3.0=1 HD3 LYS 31 - H PHE 10 OK 12 100 - 12 - 6088/4.7=1, 8712/3.0=1 HB2 ARG 44 - H PHE 10 lone 5 100 - 5 - HB3 PRO 43 - H PHE 10 lone 5 90 - 5 - 2.3/11283=1 Peak 8725 from nnoeabs.peaks (4.60, 8.17, 119.03 ppm; 4.14 A): 4 out of 5 assignments used, quality = 0.85: HA THR 8 + H PHE 10 OK 54 100 - 54 - 3.2/8042=18, 95/4.6=17...(7) HA ILE 11 + H PHE 10 OK 51 79 - 65 - 3.0/6078=17, ~6081=11...(14) HA ASN 71 + H PHE 10 OK 27 100 - 27 - 2.9/6959=8, 3.6/6988=5...(5) HB THR 37 + H PHE 10 OK 11 100 - 11 - 2.1/8707=2, ~8714=1, 6087/4.7=1 HA PHE 41 - H PHE 10 lone 2 96 - 2 - Peak 8726 from nnoeabs.peaks (7.24, 8.17, 119.03 ppm; 4.33 A): 5 out of 10 assignments used, quality = 0.82: QE PHE 10 + H PHE 10 OK 69 100 - 70 - 6.5=29, 2.2/6075=21...(8) H PHE 99 + H PHE 10 OK 16 97 - 16 - 8700/4.3=3, 8700/4.3=3...(5) HZ PHE 79 + H PHE 10 OK 14 100 - 14 - 3.8/10805=2, 5.8/2511=2...(4) HH2 TRP 60 + H PHE 10 OK 13 96 - 13 - 5512/4.5=3, 8728/4.0=2...(4) HZ3 TRP 60 + H PHE 10 OK 10 88 - 12 - 5512/4.5=2, 8024/8042=1...(5) HE3 TRP 48 - H PHE 10 poor 9 79 - 11 - 5.3/9309=3, 5512/4.5=2...(4) HE22 GLN 86 - H PHE 10 lone 5 79 - 6 - 10032/4.0=2 HH2 TRP 42 - H PHE 10 lone 4 71 - 6 - 2.4/5593=1 HZ3 TRP 80 - H PHE 10 lone 4 82 - 5 - HD21 ASN 85 - H PHE 10 lone 2 71 - 3 - Peak 8734 from nnoeabs.peaks (8.52, 8.97, 120.10 ppm; 4.29 A): 3 out of 6 assignments used, quality = 0.94: H ILE 28 + H ILE 11 OK 83 100 - 83 - 8176/3.6=19, 9020=14...(22) H SER 9 + H ILE 11 OK 51 99 - 51 - 4.6/6078=12, 8729/3.6=9...(15) H ILE 67 + H ILE 11 OK 30 88 - 35 - 3.0/9741=6, 4.0/9742=4...(11) H VAL 14 - H ILE 11 OK 20 82 - 24 - 8735/4.0=3, 5.0/8787=3...(10) H GLU 56 - H ILE 11 OK 15 81 - 19 - 8735/4.0=2, 8742/5.0=2...(9) H ASP 46 - H ILE 11 OK 14 100 - 13 - 8735/4.0=2, 8742/5.0=2...(6) Peak 8748 from nnoeabs.peaks (2.33, 8.97, 120.10 ppm; 5.14 A): 4 out of 9 assignments used, quality = 0.95: HB3 ASP 26 + H ILE 11 OK 66 100 - 66 - 3.0/6081=18, 4.4/6093=13...(14) HB2 ASP 26 + H ILE 11 OK 64 98 - 65 - 3.0/6081=18, 4.4/6093=13...(14) HB3 LEU 17 + H ILE 11 OK 39 77 - 51 - 3.0/8065=8, ~8760=8...(13) HG2 GLU 54 + H ILE 11 OK 33 97 - 35 - 9467/3.0=7, ~9466=6...(9) HG2 GLN 72 - H ILE 11 OK 19 59 - 32 - 1.8/9889=13, 5.1/6990=5...(10) HB2 GLU 101 - H ILE 11 OK 16 90 - 18 - 11205/4.0=4, 8049/4.0=3...(5) HB2 GLN 81 - H ILE 11 OK 14 87 - 16 - 10972/4.5=3, 1.8/6083=2...(5) HB2 PRO 100 - H ILE 11 lone 4 63 - 6 - 11205/4.0=1 HG2 GLN 49 - H ILE 11 lone 3 68 - 4 - Peak 8756 from nnoeabs.peaks (0.98, 8.97, 120.10 ppm; 3.29 A): 4 out of 7 assignments used, quality = 0.76: QG1 VAL 25 + H ILE 11 OK 46 99 - 47 - 682=9, 8950/4.6=7...(16) HG13 ILE 28 + H ILE 11 OK 38 79 - 48 - 2.1/8182=7, 1.8/9021=6...(18) QG2 THR 37 + H ILE 11 OK 16 97 - 16 - 1077/3.0=3, 2.1/6087=2...(6) QG2 THR 33 + H ILE 11 OK 14 70 - 20 - 9106/5.0=3, 9107/4.0=3...(8) HB2 LEU 15 - H ILE 11 poor 9 84 - 11 - 4.6/6093=2, 8722/4.5=2...(4) QG1 VAL 14 - H ILE 11 poor 7 68 - 10 - 4.0/8734=1, 8714/3.6=1 QG2 THR 74 - H ILE 11 lone 6 91 - 6 - Peak 8792 from nnoeabs.peaks (0.50, 8.85, 126.44 ppm; 4.61 A): 5 out of 5 assignments used, quality = 0.89: QG2 VAL 14 + H LYS 13 OK 66 100 - 67 - 8813/2.9=27, 352/4.6=17...(15) HG3 LYS 98 + H LYS 13 OK 35 88 - 39 - 8768/4.5=7, 3.0/6118=6...(13) QD2 LEU 51 + H LYS 13 OK 27 91 - 30 - 8768/4.5=4, 6140/4.6=4...(9) HB2 LYS 52 + H LYS 13 OK 19 85 - 23 - 8768/4.5=4, 2.9/8805=3...(7) HG12 ILE 77 + H LYS 13 OK 15 100 - 15 - 6140/4.6=2, 4.1/2426=1...(5) Peak 8793 from nnoeabs.peaks (0.19, 8.85, 126.44 ppm; 4.43 A): 2 out of 2 assignments used, quality = 0.82: QB ALA 24 + H LYS 13 OK 69 100 - 69 - 8797/4.0=17, 8795/4.0=14...(14) QG1 VAL 102 + H LYS 13 OK 42 70 - 60 - 8797/4.0=8, 8795/4.0=8...(17) Peak 8805 from nnoeabs.peaks (0.96, 8.85, 126.44 ppm; 4.67 A): 6 out of 8 assignments used, quality = 0.91: QG1 VAL 25 + H LYS 13 OK 55 96 - 58 - 3.2/10800=18...(13) QG1 VAL 14 + H LYS 13 OK 48 98 - 49 - ~8813=18, 2.1/8792=16...(12) QG1 VAL 76 + H LYS 13 OK 26 93 - 28 - 2.1/9965=5, 2414/4.5=5...(9) HG13 ILE 28 + H LYS 13 OK 21 100 - 21 - 6141/4.6=4, 4.8/6126=2...(6) HG3 LYS 52 + H LYS 13 OK 20 92 - 22 - 2.9/8792=4, 6141/4.6=3...(7) HB2 LEU 15 + H LYS 13 OK 17 100 - 17 - 4.6/6110=4, 11192=2...(5) QG2 THR 74 - H LYS 13 lone 9 100 - 9 - QG2 THR 37 - H LYS 13 poor 8 63 - 13 - 10312/8793=2...(4) Peak 8808 from nnoeabs.peaks (0.20, 8.54, 119.92 ppm; 5.53 A): 2 out of 2 assignments used, quality = 0.96: QB ALA 24 + H VAL 14 OK 89 100 - 89 - 8957/3.0=23, 8797/4.6=22...(15) QG1 VAL 102 + H VAL 14 OK 63 85 - 74 - 10219=24, 8527/4.0=14...(16) Peak 8810 from nnoeabs.peaks (0.88, 8.54, 119.92 ppm; 4.45 A): 4 out of 13 assignments used, quality = 0.94: QG1 VAL 103 + H VAL 14 OK 62 99 - 63 - 2.1/8531=22...(11) QG2 VAL 103 + H VAL 14 OK 61 96 - 63 - 2.1/8531=22...(11) HD2 LYS 98 + H VAL 14 OK 45 98 - 46 - ~10851=7, 3.0/6140=6...(14) QD1 LEU 51 + H VAL 14 OK 29 88 - 33 - 2.1/6140=6, 8782/3.0=6...(13) QG2 ILE 11 - H VAL 14 OK 27 79 - 35 - 8739/4.6=7, 8735=5...(12) QG2 ILE 67 - H VAL 14 OK 27 92 - 29 - 3.1/2132=4, 2108=4...(8) QG2 VAL 25 - H VAL 14 OK 20 71 - 28 - 8782/3.0=5, 2.1/6141=4...(9) QD1 LEU 12 - H VAL 14 OK 18 70 - 27 - 232/4.6=5, 8782/3.0=4...(12) QG1 VAL 69 - H VAL 14 OK 14 98 - 14 - 4.0/6922=2, 9814/8531=1 QD2 LEU 17 - H VAL 14 poor 8 63 - 12 - 10301/4.6=2, 10303/4.0=2 HG LEU 15 - H VAL 14 poor 7 59 - 12 - 3.0/6141=2, 6152/4.6=2...(4) QG1 VAL 6 - H VAL 14 lone 6 63 - 9 - 10232/3.6=2, 10234=1 QD1 LEU 109 - H VAL 14 lone 4 59 - 6 - Peak 8811 from nnoeabs.peaks (1.89, 8.54, 119.92 ppm; 5.21 A): 5 out of 11 assignments used, quality = 0.89: HB VAL 103 + H VAL 14 OK 72 94 - 77 - 10228/3.6=31, 8531=24...(12) HG3 GLU 56 + H VAL 14 OK 25 99 - 24 - 1733=5, 1.8/1726=4...(7) HB2 GLU 56 + H VAL 14 OK 23 88 - 25 - 3.0/1733=4, 1.8/1719=4...(6) HB3 LEU 12 + H VAL 14 OK 23 85 - 27 - 8091/4.0=7, ~8782=4...(6) HB2 LEU 17 + H VAL 14 OK 10 79 - 13 - 216/4.6=2, 8091/4.0=2 HB3 ARG 44 - H VAL 14 lone 9 100 - 9 - 4.1/6550=1, 8539/5.0=1...(4) HB3 GLN 96 - H VAL 14 lone 9 96 - 9 - 10137/4.6=1 HB2 GLU 110 - H VAL 14 lone 5 100 - 5 - HG3 PRO 35 - H VAL 14 lone 4 98 - 4 - HB2 GLN 89 - H VAL 14 lone 3 79 - 4 - HG3 PRO 43 - H VAL 14 lone 2 68 - 3 - Peak 8820 from nnoeabs.peaks (8.43, 8.89, 126.92 ppm; 4.62 A): 3 out of 6 assignments used, quality = 0.67: H ALA 22 + H LEU 15 OK 46 79 - 59 - 2.9/8887=21, 11193=13...(10) H LEU 55 + H LEU 15 OK 24 96 - 25 - 8815/4.2=5, 6706/4.8=4...(8) H ASN 78 + H LEU 15 OK 19 85 - 22 - 8815/4.2=7, 3.6/2426=6...(7) H ASP 18 - H LEU 15 poor 9 82 - 10 - 4.9/6152=2, 4.9/6152=2...(4) H TRP 48 - H LEU 15 lone 7 97 - 7 - 8815/4.2=2 H ASP 82 - H LEU 15 lone 7 71 - 10 - 10616=2, 4.6/10009=2, 8815/4.2=1 Peak 8828 from nnoeabs.peaks (5.13, 8.89, 126.92 ppm; 4.45 A): 3 out of 5 assignments used, quality = 0.64: HA VAL 25 + H LEU 15 OK 40 87 - 46 - 10318=15, 3.2/8975=6...(12) HA LYS 13 + H LEU 15 OK 32 91 - 36 - 6129/4.6=18, 8813/4.2=17...(5) HA ASP 46 + H LEU 15 OK 11 100 - 11 - 8813/4.2=5, 6129/4.6=4 HA PHE 99 - H LEU 15 lone 5 85 - 6 - 3.0/10912=2 HA ASN 20 - H LEU 15 lone 2 87 - 2 - Peak 8829 from nnoeabs.peaks (5.49, 8.89, 126.92 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.77: HA ILE 23 + H LEU 15 OK 77 99 - 78 - 8084/4.2=32, 8814/4.2=23...(17) Peak 8841 from nnoeabs.peaks (4.46, 6.92, 124.25 ppm; 4.84 A): 0 out of 8 assignments used, low quality = 0.30: HA VAL 21 - H LEU 17 OK 30 96 - 31 - 3.2/10865=8, 3.2/10862=7...(8) HA GLN 19 - H LEU 17 lone 6 68 - 8 - 3.6/6239=3 HA SER 9 - H LEU 17 lone 5 99 - 6 - 8698=1 HA PRO 100 - H LEU 17 lone 4 59 - 6 - 2.3/10806=1 HA LYS 88 - H LEU 17 lone 3 63 - 5 - 3.0/6186=2 HA SER 107 - H LEU 17 lone 3 92 - 3 - HA SER 4 - H LEU 17 lone 2 77 - 3 - HA2 GLY 32 - H LEU 17 lone 2 99 - 2 - Peak 8861 from nnoeabs.peaks (9.20, 7.31, 113.99 ppm; 4.85 A): 1 out of 6 assignments used, quality = 0.52: HE1 TRP 80 + H ASN 20 OK 52 100 - 52 - 2.8/8114=29, ~10512=9...(10) H TRP 16 - H ASN 20 lone 6 77 - 7 - 4.6/6239=3, 4.0/8838=1 H GLN 27 - H ASN 20 lone 5 82 - 6 - HE1 TRP 80 - HE22 GLN 81 lone 4 48 - 8 - 2.8/8114=2 H GLN 27 - HE22 GLN 81 lone 1 34 - 4 - ~9015=1 H TRP 16 - HE22 GLN 81 lone 1 31 - 3 - Peak 8862 from nnoeabs.peaks (2.75, 7.31, 113.99 ppm; 5.01 A): 4 out of 10 assignments used, quality = 0.71: HG2 GLN 81 + HE22 GLN 81 OK 33 33 - 100 - 3.5=100 HB3 ASP 18 + H ASN 20 OK 31 99 - 31 - 8544/5.0=8, 8542/5.0=7...(6) HB2 ASP 18 + H ASN 20 OK 30 100 - 31 - 8544/5.0=8, 8542/5.0=7...(6) HG2 GLN 81 + H ASN 20 OK 10 81 - 13 - 3.7/10659=2, 10639=2...(6) HB2 ASN 108 - H ASN 20 lone 5 82 - 6 - HB2 TRP 48 - H ASN 20 lone 5 71 - 7 - 4.6/9352=1 HB2 ASP 18 - HE22 GLN 81 lone 2 47 - 5 - HB2 TRP 48 - HE22 GLN 81 lone 2 28 - 8 - 10596/3.5=1, 10614/4.6=1 HB2 ASN 108 - HE22 GLN 81 lone 2 34 - 6 - HB3 ASP 18 - HE22 GLN 81 lone 2 46 - 4 - Peak 8864 from nnoeabs.peaks (0.84, 7.63, 113.39 ppm; 5.95 A): 11 out of 32 assignments used, quality = 0.92: QG2 VAL 102 + HD21 ASN 20 OK 38 100 - 39 - 8595/3.5=10, 8596/3.5=8...(9) QG2 VAL 25 + HD21 ASN 20 OK 28 100 - 28 - 8595/3.5=6, 8596/3.5=6...(7) QD1 LEU 17 + HD21 ASN 20 OK 26 100 - 27 - 8595/3.5=5, 8596/3.5=5...(7) QD2 LEU 17 + HD21 ASN 20 OK 26 100 - 26 - 8595/3.5=5, 8596/3.5=5...(6) QD2 LEU 17 + HE21 GLN 19 OK 19 99 - 19 - 4.9/6673=3, 482/1.7=2...(5) QD1 LEU 17 + HE21 GLN 19 OK 19 99 - 19 - 4.9/6673=3, ~482=2...(6) HD2 LYS 98 + HD21 ASN 20 OK 17 84 - 20 - 8116/5.7=3, 8596/3.5=3...(6) QD1 LEU 109 + HD21 ASN 20 OK 15 100 - 15 - 10740=4, 2.1/10739=3...(4) QD1 LEU 109 + HE21 GLN 19 OK 14 99 - 14 - 10741/1.7=4, 10740=4 HB2 LYS 84 + HD21 ASN 20 OK 11 100 - 10 - 8595/3.5=2, 8596/3.5=1, 3216=1 QD1 LEU 12 + HD21 ASN 20 OK 10 100 - 10 - 8595/3.5=2, 8596/3.5=2...(4) QG2 VAL 6 - HD21 ASN 20 lone 10 100 - 10 - 8596/3.5=2, 8595/3.5=2...(4) QG1 VAL 6 - HD21 ASN 20 lone 10 100 - 10 - 8596/3.5=2, 8595/3.5=2...(4) QG2 VAL 102 - HE21 GLN 19 lone 9 99 - 9 - 8595/561=1 QG2 ILE 11 - HD21 ASN 20 lone 7 99 - 8 - 8596/3.5=1, 8595/3.5=1 QD1 LEU 51 - HD21 ASN 20 lone 7 96 - 7 - 8596/3.5=1 HG LEU 15 - HD21 ASN 20 lone 7 100 - 7 - 8596/3.5=1, 8595/3.5=1 QG2 VAL 25 - HE21 GLN 19 lone 7 99 - 7 - HB2 LYS 84 - HE21 GLN 19 lone 7 99 - 7 - QG2 ILE 11 - HE21 GLN 19 lone 6 98 - 6 - QD1 LEU 12 - HE21 GLN 19 lone 6 99 - 6 - HG LEU 15 - HE21 GLN 19 lone 6 99 - 6 - QD1 LEU 51 - HE21 GLN 19 lone 5 94 - 5 - 3.9/1447=1 HD2 LYS 98 - HE21 GLN 19 lone 5 82 - 6 - QG1 VAL 6 - HE21 GLN 19 lone 4 99 - 4 - QG2 VAL 6 - HE21 GLN 19 lone 4 99 - 4 - QG1 VAL 103 - HD21 ASN 20 lone 4 77 - 5 - 2.1/10222=1 QG1 VAL 103 - HE21 GLN 19 lone 3 75 - 4 - QD1 ILE 67 - HE21 GLN 19 lone 3 55 - 5 - QD1 ILE 67 - HD21 ASN 20 lone 3 57 - 5 - QG2 ILE 23 - HD21 ASN 20 lone 2 61 - 4 - QG2 ILE 23 - HE21 GLN 19 lone 2 60 - 3 - Peak 8877 from nnoeabs.peaks (9.29, 8.68, 116.09 ppm; 5.25 A): 3 out of 3 assignments used, quality = 0.59: H TRP 42 + H VAL 21 OK 41 99 - 42 - 9241=17, 8880/4.0=16...(5) H PHE 41 + H VAL 21 OK 17 95 - 18 - 4.6/9241=10, 8880/4.0=8 H LEU 36 + H VAL 21 OK 16 97 - 16 - 8880/4.0=7, 9241=6, 3.9/6261=2 Peak 8895 from nnoeabs.peaks (9.08, 8.80, 113.81 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.87: H PHE 40 + H ILE 23 OK 87 99 - 87 - 8562=39, 8137/3.7=27...(14) Peak 8923 from nnoeabs.peaks (4.61, 8.80, 113.81 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.55: HA PHE 41 + H ILE 23 OK 47 100 - 47 - 8132/3.7=26, 8133/3.6=25...(4) HA ASN 71 + H ILE 23 OK 15 93 - 15 - 8133/3.6=5, 8132/3.7=5...(5) HB THR 37 - H ILE 23 lone 7 90 - 8 - 8133/3.6=3, 8132/3.7=3 HA THR 8 - H ILE 23 lone 6 92 - 6 - 8133/3.6=2, 8132/3.7=2 Peak 8924 from nnoeabs.peaks (4.54, 8.80, 113.81 ppm; 5.27 A): 2 out of 7 assignments used, quality = 0.74: HA TYR 39 + H ILE 23 OK 71 91 - 78 - 3.6/8895=40, 10354=31...(5) HA ASP 65 + H ILE 23 OK 13 100 - 13 - 3.0/6840=5, 3.0/10882=2 HA ILE 11 - H ILE 23 poor 9 85 - 11 - 4.2/643=4, 186/5.0=2 HA ASN 68 - H ILE 23 lone 5 65 - 7 - 2147/4.7=2, 9764/4.0=1 HA TRP 60 - H ILE 23 lone 4 68 - 6 - 3.0/6840=2 HA ASP 18 - H ILE 23 lone 3 99 - 3 - HA ALA 45 - H ILE 23 lone 2 71 - 3 - Peak 8937 from nnoeabs.peaks (0.51, 8.92, 123.89 ppm; 4.37 A): 3 out of 4 assignments used, quality = 0.86: QG2 VAL 14 + H ALA 24 OK 78 98 - 80 - 8084/3.6=29...(16) QD2 LEU 51 + H ALA 24 OK 21 63 - 33 - 8925/3.6=5, 8139/4.4=4...(12) HG12 ILE 77 + H ALA 24 OK 18 97 - 18 - 8925/3.6=4, 8139/4.4=4...(4) HG3 LYS 98 - H ALA 24 poor 9 59 - 16 - 8925/3.6=2, ~10866=2...(7) Peak 8938 from nnoeabs.peaks (0.84, 8.92, 123.89 ppm; 3.30 A): 8 out of 16 assignments used, quality = 0.95: QG2 ILE 23 + H ALA 24 OK 54 68 - 80 - 4.4=43, 3.2/6292=26...(14) QG2 VAL 25 + H ALA 24 OK 46 99 - 47 - 10845=9, 8155/3.6=7...(13) QD1 LEU 12 + H ALA 24 OK 40 99 - 40 - 10845=8, 8155/3.6=6...(13) QG2 VAL 102 + H ALA 24 OK 29 100 - 29 - 2.1/6299=6, 3.2/6298=3...(11) QD1 LEU 51 + H ALA 24 OK 22 93 - 24 - 8155/3.6=5, 10845=4...(7) HG LEU 15 + H ALA 24 OK 16 100 - 16 - 2.1/404=2, 2.1/396=2...(7) QG2 ILE 11 + H ALA 24 OK 15 98 - 15 - 8061/3.0=2, 2.9/650=2...(5) QD1 LEU 109 + H ALA 24 OK 14 100 - 14 - 3036/3.0=2, 2.1/10810=2...(6) QD2 LEU 17 - H ALA 24 lone 8 100 - 8 - QD1 ILE 67 - H ALA 24 poor 7 63 - 11 - 3.1/9742=2, 4.2/9741=1 QD1 LEU 17 - H ALA 24 lone 7 100 - 7 - HB2 LYS 84 - H ALA 24 lone 6 100 - 6 - 1.8/10810=1 HD2 LYS 98 - H ALA 24 lone 6 79 - 8 - 3.0/8937=1, 8149/2.9=1 QG1 VAL 103 - H ALA 24 lone 3 71 - 4 - QG1 VAL 6 - H ALA 24 lone 2 100 - 2 - QG2 VAL 6 - H ALA 24 lone 2 100 - 2 - Peak 8940 from nnoeabs.peaks (1.16, 8.92, 123.89 ppm; 5.82 A): 3 out of 10 assignments used, quality = 0.97: HG2 LYS 13 + H ALA 24 OK 73 96 - 76 - ~8797=19, ~8795=17...(12) HG3 LYS 13 + H ALA 24 OK 73 96 - 76 - ~8797=19, ~8795=17...(12) HB2 LEU 12 + H ALA 24 OK 63 95 - 66 - 3.1/10846=16...(16) QD1 LEU 36 - H ALA 24 OK 39 97 - 41 - 8239/4.6=12, 3.1/6293=5...(10) HD3 LYS 52 - H ALA 24 OK 21 100 - 21 - 1565/4.4=4, 2.9/6294=2...(4) HB2 LYS 98 - H ALA 24 OK 20 95 - 22 - ~10866=4, 3.0/8937=3...(6) HG3 ARG 66 - H ALA 24 OK 17 73 - 24 - 2.9/6295=4, ~10866=4...(7) HG2 LYS 88 - H ALA 24 OK 12 71 - 17 - 3.0/10810=3, 3.0/10810=3...(6) HD2 LYS 84 - H ALA 24 lone 6 63 - 9 - 3.8/10810=3, 3.8/8938=1 QG2 THR 5 - H ALA 24 lone 2 77 - 3 - Peak 8941 from nnoeabs.peaks (1.60, 8.92, 123.89 ppm; 5.41 A): 5 out of 18 assignments used, quality = 0.93: HB3 LYS 13 + H ALA 24 OK 70 100 - 70 - 8797/2.9=28, ~8795=18...(11) HB ILE 28 + H ALA 24 OK 35 95 - 37 - 3.0/6298=4, 2.1/6294=4...(14) HB2 LEU 70 + H ALA 24 OK 33 100 - 33 - 2212=6, 3.1/2237=5...(8) HB2 LEU 55 + H ALA 24 OK 29 100 - 29 - 3.0/6295=5, 1.8/6297=4...(8) HG13 ILE 67 + H ALA 24 OK 26 100 - 26 - 3.2/9742=5, 4.0/9741=4...(7) HB ILE 11 - H ALA 24 OK 25 81 - 31 - 3.2/6297=5, ~8954=3...(11) HB2 ARG 66 - H ALA 24 OK 20 97 - 21 - 1.8/6295=4, ~10866=3...(7) HG LEU 36 - H ALA 24 OK 15 63 - 24 - 3.0/6293=5, 2.1/8940=4...(8) HB2 GLN 50 - H ALA 24 OK 14 90 - 16 - 4.5/8963=3, ~8939=2...(7) HG13 ILE 77 - H ALA 24 OK 11 77 - 14 - 1.8/8937=7, 4.1/2426=2 HD2 LYS 58 - H ALA 24 OK 10 94 - 11 - 9572/4.6=2, ~10866=1 QB ALA 62 - H ALA 24 poor 9 82 - 10 - 3.7/6291=5, 1954/4.7=2 HD3 LYS 31 - H ALA 24 lone 5 91 - 6 - HD2 LYS 31 - H ALA 24 lone 5 91 - 6 - HB2 ARG 44 - H ALA 24 lone 3 94 - 3 - HG2 ARG 44 - H ALA 24 lone 2 77 - 3 - HG3 ARG 44 - H ALA 24 lone 2 73 - 3 - HB3 PRO 43 - H ALA 24 lone 2 61 - 3 - Peak 8959 from nnoeabs.peaks (5.39, 7.45, 115.93 ppm; 4.22 A): 2 out of 2 assignments used, quality = 0.63: HG1 THR 37 + H VAL 25 OK 42 71 - 58 - 3.0/8266=19, 4.7/8267=13...(9) HA VAL 14 + H VAL 25 OK 36 75 - 48 - 8955/3.6=15, 8957/3.5=12...(12) Peak 8963 from nnoeabs.peaks (6.35, 8.92, 123.89 ppm; 5.41 A): 2 out of 2 assignments used, quality = 0.83: QE TYR 39 + H ALA 24 OK 81 100 - 81 - 8972/2.9=32, ~8147=29...(10) HE21 GLN 50 + H ALA 24 OK 10 93 - 11 - 8972/2.9=5, 4.5/8941=1 Peak 8965 from nnoeabs.peaks (5.12, 8.92, 123.89 ppm; 6.00 A): 4 out of 5 assignments used, quality = 0.95: HA VAL 25 + H ALA 24 OK 86 99 - 87 - ~6304=30, ~654=30...(15) HA LYS 13 + H ALA 24 OK 47 65 - 71 - ~8797=20, ~8793=19...(10) HA PHE 99 + H ALA 24 OK 14 99 - 14 - 6305/4.6=8, ~10916=3 HA ASP 46 + H ALA 24 OK 12 98 - 12 - ~10316=3, 6305/4.6=3 HA ASN 20 - H ALA 24 lone 7 99 - 7 - 6305/4.6=4 Peak 8971 from nnoeabs.peaks (7.84, 7.45, 115.93 ppm; 4.46 A): 3 out of 4 assignments used, quality = 0.74: H THR 37 + H VAL 25 OK 62 88 - 71 - 8267=26, 9194/3.5=17...(11) H ALA 47 + H VAL 25 OK 19 96 - 19 - 6561/3.0=4, ~8312=3...(7) H ARG 66 + H VAL 25 OK 15 99 - 15 - 8970/3.8=4, 3.9/6306=3...(6) HE22 GLN 49 - H VAL 25 lone 6 99 - 6 - 8970/3.8=2, 8969/4.0=1 Peak 8976 from nnoeabs.peaks (8.87, 9.00, 126.86 ppm; 4.10 A): 4 out of 6 assignments used, quality = 0.73: H LYS 13 + H ASP 26 OK 49 96 - 51 - 10800/3.6=13...(13) H LEU 15 + H ASP 26 OK 25 85 - 29 - 8828/3.6=9, 8975/4.1=4...(8) H GLU 101 + H ASP 26 OK 17 97 - 18 - 10188/3.6=6, 8525/4.1=2...(4) H SER 105 + H ASP 26 OK 14 100 - 14 - 10733/4.7=2, 8975/4.1=2...(5) H TRP 80 - H ASP 26 lone 9 97 - 9 - 10318/3.6=2, 8975/4.1=2 H ALA 64 - H ASP 26 lone 7 92 - 8 - 9689/4.4=1 Peak 8980 from nnoeabs.peaks (3.95, 9.18, 119.24 ppm; 4.58 A): 2 out of 3 assignments used, quality = 0.84: HB THR 33 + H GLN 27 OK 78 100 - 78 - 9113=32, 2.1/8227=24...(8) HA LEU 70 + H GLN 27 OK 28 100 - 28 - 11279/3.6=6, 8978/4.4=2...(9) HA3 GLY 30 - H GLN 27 lone 5 77 - 7 - 11279/3.6=1, 8202/10344=1 Peak 8981 from nnoeabs.peaks (3.71, 9.18, 119.24 ppm; 5.20 A): 2 out of 8 assignments used, quality = 0.94: HD2 PRO 35 + H GLN 27 OK 88 97 - 90 - 3.0/11001=23...(20) HB2 SER 34 + H GLN 27 OK 55 77 - 71 - 1.8/9115=25, 4.0/8228=23...(12) HA GLU 63 - H GLN 27 OK 22 65 - 33 - 10457/4.5=5, 3.0/6328=4...(12) HA LEU 55 - H GLN 27 OK 20 100 - 20 - 4.3/8996=3, 3.6/6332=3...(6) HA GLN 50 - H GLN 27 OK 15 99 - 15 - 3.0/8999=3, 3.9/6328=2...(5) HA GLN 96 - H GLN 27 OK 14 97 - 14 - 998/11001=2, 10696/6.9=2...(6) HA LEU 83 - H GLN 27 lone 4 88 - 5 - HB3 SER 38 - H GLN 27 lone 4 99 - 4 - Peak 8982 from nnoeabs.peaks (1.16, 9.00, 126.86 ppm; 4.33 A): 3 out of 10 assignments used, quality = 0.98: QD1 LEU 36 + H ASP 26 OK 84 99 - 85 - 9143=29, 2.1/9145=14...(24) HG3 LYS 13 + H ASP 26 OK 63 99 - 64 - 8787=16, 10801/3.0=13...(15) HG2 LYS 13 + H ASP 26 OK 63 99 - 64 - 8787=16, 10801/3.0=13...(15) HB2 LEU 12 - H ASP 26 OK 43 90 - 48 - 3.0/10319=11, 4.5/8976=9...(11) HD3 LYS 52 - H ASP 26 OK 16 100 - 16 - 8946/4.1=2, 8942/3.6=2...(4) HB VAL 14 - H ASP 26 OK 14 65 - 22 - 4.6/8976=5, 2.1/6315=4...(7) HG3 ARG 66 - H ASP 26 OK 12 82 - 14 - 2.9/6313=2, 8942/3.6=2...(5) HB2 LYS 98 - H ASP 26 lone 10 98 - 10 - 8942/3.6=2, 8946/4.1=2 HG2 LYS 88 - H ASP 26 lone 5 61 - 8 - 3.0/670=3, 3427/4.4=2, 227/4.1=1 QG2 THR 5 - H ASP 26 lone 1 85 - 2 - Peak 8983 from nnoeabs.peaks (1.44, 9.00, 126.86 ppm; 4.38 A): 3 out of 13 assignments used, quality = 0.95: HB2 LEU 36 + H ASP 26 OK 73 96 - 77 - 3.1/9143=19, 9154/3.0=15...(17) HG13 ILE 11 + H ASP 26 OK 71 92 - 77 - 10287/3.0=14, ~10286=11...(23) HD2 LYS 13 + H ASP 26 OK 30 65 - 46 - 3.0/8787=10, 3.0/8787=10...(11) HD3 LYS 13 - H ASP 26 OK 30 65 - 46 - 3.0/8787=10, 3.0/8787=10...(11) QB ALA 47 - H ASP 26 OK 21 96 - 21 - 8312/3.6=6, 8945/4.1=3...(6) HG LEU 70 - H ASP 26 OK 18 96 - 18 - 8945/4.1=2, 9106/944=2...(7) HG2 LYS 31 - H ASP 26 OK 12 93 - 12 - 8945/4.1=1, 3.0/8984=1...(4) HG3 LYS 58 - H ASP 26 poor 9 87 - 10 - 1059/9143=2, 3.0/8984=1 HB2 LEU 109 - H ASP 26 lone 7 68 - 10 - ~11275=1, 3.1/6314=1 QB ALA 45 - H ASP 26 lone 6 84 - 7 - 5.0/6312=1 QB ALA 57 - H ASP 26 lone 5 100 - 5 - HB ILE 77 - H ASP 26 lone 5 93 - 5 - HG2 PRO 43 - H ASP 26 lone 2 61 - 3 - Peak 8984 from nnoeabs.peaks (1.64, 9.00, 126.86 ppm; 4.38 A): 2 out of 13 assignments used, quality = 0.93: HB ILE 11 + H ASP 26 OK 81 100 - 81 - 8059/3.0=17, ~8060=12...(22) HB ILE 28 + H ASP 26 OK 64 95 - 67 - 9034/3.0=12, 3.0/9023=10...(18) HB3 LYS 13 - H ASP 26 OK 27 63 - 42 - 4.0/8976=11, 3.0/8787=10...(8) HB2 LEU 70 - H ASP 26 OK 13 75 - 17 - ~11279=4, 2.9/8983=2...(5) HD2 LYS 58 - H ASP 26 OK 11 96 - 11 - 10871/9143=2...(3) HB2 LEU 55 - H ASP 26 poor 9 71 - 12 - 1.8/10322=2, 3.0/6313=2 HB2 GLN 50 - H ASP 26 lone 9 98 - 9 - ~11277=2 HD2 LYS 31 - H ASP 26 lone 8 98 - 8 - 3.0/8983=1 HD3 LYS 31 - H ASP 26 lone 8 98 - 8 - 3.0/8983=1 HG13 ILE 67 - H ASP 26 lone 5 59 - 9 - 2.1/10322=1 HB2 ARG 44 - H ASP 26 lone 4 96 - 4 - HB3 LYS 31 - H ASP 26 lone 4 68 - 6 - ~11277=1, 3.0/8983=1 HB3 PRO 43 - H ASP 26 lone 3 100 - 3 - Peak 8996 from nnoeabs.peaks (1.75, 9.18, 119.24 ppm; 4.88 A): 2 out of 7 assignments used, quality = 0.97: HB3 PRO 35 + H GLN 27 OK 88 99 - 89 - 11001=31, 9132/3.6=23...(20) HB3 LEU 36 + H GLN 27 OK 77 100 - 78 - 9141=22, 1.8/9140=19...(18) HG LEU 55 - H GLN 27 OK 21 100 - 21 - 4.3/8981=2, 3.0/11261=2...(7) HG12 ILE 23 - H GLN 27 OK 14 81 - 17 - 2.1/192=3, 8161/3.6=2 HB3 ARG 66 - H GLN 27 OK 13 70 - 18 - 4.7/6332=3, 2051/4.5=2...(6) HB2 GLN 96 - H GLN 27 OK 11 85 - 13 - 3.0/8981=2, 3.0/6329=2...(4) HB ILE 23 - H GLN 27 OK 11 84 - 13 - 3.2/192=3, 2.1/9000=1 Peak 8997 from nnoeabs.peaks (1.47, 9.18, 119.24 ppm; 4.46 A): 3 out of 10 assignments used, quality = 0.86: HB2 LEU 36 + H GLN 27 OK 72 99 - 73 - 9140=21, 1.8/9141=15...(18) HD3 LYS 13 + H GLN 27 OK 29 99 - 30 - 10802/3.6=6, 3.0/8998=5...(8) HD2 LYS 13 + H GLN 27 OK 29 99 - 30 - 10802/3.6=6, 3.0/8998=5...(8) QB ALA 45 - H GLN 27 lone 9 100 - 9 - 1321/4.5=2, 3.6/6332=2 HG3 LYS 58 - H GLN 27 lone 9 100 - 9 - 1059/9142=1 HB2 LEU 109 - H GLN 27 lone 9 99 - 9 - HB3 LEU 51 - H GLN 27 lone 7 96 - 7 - 3.1/225=1 HB ILE 77 - H GLN 27 lone 5 99 - 5 - QB ALA 57 - H GLN 27 lone 4 81 - 5 - 9534/4.5=1 HG2 PRO 43 - H GLN 27 lone 2 99 - 2 - Peak 8998 from nnoeabs.peaks (1.15, 9.18, 119.24 ppm; 4.69 A): 3 out of 11 assignments used, quality = 0.97: QD1 LEU 36 + H GLN 27 OK 88 100 - 88 - 9142=21, 9143/4.7=18...(25) HG3 LYS 13 + H GLN 27 OK 49 100 - 49 - 10801/3.6=13, 8787/4.7=9...(10) HG2 LYS 13 + H GLN 27 OK 49 100 - 49 - 10801/3.6=13, 8787/4.7=9...(10) HB2 LEU 12 - H GLN 27 OK 32 70 - 46 - 3.0/193=7, 201=7...(13) HB VAL 14 - H GLN 27 OK 17 87 - 20 - 4.0/6332=4, 4.6/6155=3...(5) HG3 ARG 66 - H GLN 27 OK 16 96 - 17 - 2069/4.5=3, 2.9/11261=2...(4) HD3 LYS 52 - H GLN 27 OK 11 99 - 11 - 8982/4.7=1, 2.9/9000=1 HG LEU 51 - H GLN 27 poor 9 65 - 14 - 2.1/225=1, 10327/4.9=1...(4) HB2 LYS 98 - H GLN 27 lone 7 100 - 7 - HD3 LYS 98 - H GLN 27 lone 5 71 - 7 - QG2 THR 5 - H GLN 27 lone 2 98 - 2 - Peak 8999 from nnoeabs.peaks (1.01, 9.18, 119.24 ppm; 4.11 A): 5 out of 5 assignments used, quality = 0.93: QG2 THR 33 + H GLN 27 OK 76 100 - 77 - 8227=29, 2.1/9113=23...(13) HG12 ILE 11 + H GLN 27 OK 46 68 - 68 - 2.9/160=12, 176=12...(16) QG1 VAL 25 + H GLN 27 OK 24 61 - 39 - 4.1/6321=12, 8974=7...(12) QG2 THR 37 + H GLN 27 OK 21 96 - 22 - 8992/3.6=3, 8264/4.4=2...(8) HB3 GLN 50 + H GLN 27 OK 14 95 - 14 - 3.0/6328=2, 3.0/8981=1 Peak 9000 from nnoeabs.peaks (0.78, 9.18, 119.24 ppm; 4.53 A): 4 out of 12 assignments used, quality = 0.99: QD2 LEU 36 + H GLN 27 OK 78 97 - 81 - 2.1/9142=17, 9161/3.6=15...(23) QD1 ILE 11 + H GLN 27 OK 77 99 - 78 - 2.1/176=14, 2.9/168=14...(20) QG2 ILE 28 + H GLN 27 OK 57 100 - 57 - 4.0/6350=15, ~9032=11...(15) QG1 VAL 29 + H GLN 27 OK 55 87 - 64 - 2.1/10344=16, ~9073=9...(17) QG2 VAL 69 - H GLN 27 OK 36 100 - 36 - 9802/3.6=8, 9802/6322=3...(11) QD1 ILE 23 - H GLN 27 OK 23 90 - 26 - 192=4, 8063/3.6=3...(7) HB3 LEU 55 - H GLN 27 OK 22 100 - 22 - 3.0/8996=3, 1678/4.5=3...(5) QD1 ILE 67 - H GLN 27 OK 20 85 - 24 - 2132/4.5=4, 10469/4.9=3...(5) QG2 ILE 90 - H GLN 27 OK 18 100 - 18 - 759/4.5=2, 2.1/6327=2...(4) HG2 LYS 52 - H GLN 27 OK 13 95 - 14 - 6360/4.5=2, 2.9/8998=1 QG2 ILE 23 - H GLN 27 OK 13 82 - 16 - 3.3/192=3, 3.2/8996=2...(4) QD2 LEU 109 - H GLN 27 OK 11 90 - 12 - 3.1/8997=2 Peak 9020 from nnoeabs.peaks (8.99, 8.52, 126.46 ppm; 4.17 A): 3 out of 3 assignments used, quality = 0.96: H ILE 11 + H ILE 28 OK 67 84 - 80 - 3.6/8176=18, 8734=15...(22) H ASP 26 + H ILE 28 OK 67 100 - 67 - 3.0/8176=16, 4.7/6350=11...(18) H SER 34 + H ILE 28 OK 62 94 - 66 - 4.1/8556=14, 8228/4.5=14...(15) Peak 9030 from nnoeabs.peaks (7.04, 8.52, 126.46 ppm; 4.87 A): 6 out of 8 assignments used, quality = 0.86: QD PHE 10 + H ILE 28 OK 65 100 - 65 - 3.7/8176=22...(13) HD21 ASN 68 + H ILE 28 OK 21 99 - 22 - 5.7/6893=3, 4.4/9035=2...(6) QE PHE 40 + H ILE 28 OK 20 90 - 22 - 9015/3.6=4, 5.6/6351=3...(7) QE PHE 99 + H ILE 28 OK 16 100 - 16 - 9015/3.6=3, 11088/733=1 H LYS 58 + H ILE 28 OK 13 71 - 17 - 5.0/6361=2, 4.5/6733=2...(8) HE22 GLN 72 + H ILE 28 OK 12 95 - 13 - 9015/3.6=2, 125/8176=1...(4) HH2 TRP 48 - H ILE 28 lone 7 71 - 9 - 5.0/9307=2, 6.6/9305=1 HE21 GLN 81 - H ILE 28 lone 6 94 - 7 - 9015/3.6=1 Peak 9035 from nnoeabs.peaks (4.47, 8.52, 126.46 ppm; 4.35 A): 4 out of 10 assignments used, quality = 0.83: HA SER 9 + H ILE 28 OK 63 100 - 64 - 9031/3.9=13, 3.6/6068=11...(15) HA VAL 21 + H ILE 28 OK 34 87 - 39 - 9031/3.9=9, 3.2/6363=8...(9) HA2 GLY 32 + H ILE 28 OK 20 93 - 22 - 9070/4.7=6, 9097/8556=4...(7) HA ASN 68 + H ILE 28 OK 14 59 - 23 - 3.0/6893=5, 3.6/6922=4...(8) HA PRO 100 - H ILE 28 poor 9 77 - 12 - 3.6/9049=1, 2.3/6353=1 HA SER 107 - H ILE 28 lone 6 99 - 6 - HA LYS 88 - H ILE 28 lone 5 81 - 6 - HA SER 4 - H ILE 28 lone 4 91 - 4 - HA GLN 19 - H ILE 28 lone 4 84 - 4 - HA GLN 89 - H ILE 28 lone 3 71 - 3 - Peak 9049 from nnoeabs.peaks (3.66, 8.52, 126.46 ppm; 3.89 A): 5 out of 10 assignments used, quality = 0.94: HB3 SER 9 + H ILE 28 OK 57 99 - 57 - 3.0/9035=10, 8171/3.9=9...(13) HB2 SER 9 + H ILE 28 OK 57 99 - 57 - 3.0/9035=10, 8171/3.9=9...(13) HB3 SER 34 + H ILE 28 OK 39 100 - 39 - 9115/4.5=9, 4.0/9020=7...(13) HA GLU 63 + H ILE 28 OK 36 95 - 38 - 10457=7, 3.0/6354=4...(15) HD2 PRO 35 + H ILE 28 OK 18 59 - 31 - 2.3/6354=8, 3.6/6351=6...(5) HB3 PHE 79 - H ILE 28 lone 10 99 - 10 - 8171/3.9=1 HD3 PRO 100 - H ILE 28 poor 10 75 - 13 - 3.6/9035=1, 2790/4.6=1 HA LEU 83 - H ILE 28 lone 4 77 - 5 - HA2 GLY 97 - H ILE 28 lone 4 99 - 4 - HA GLN 96 - H ILE 28 lone 2 59 - 4 - Peak 9060 from nnoeabs.peaks (1.02, 8.20, 128.13 ppm; 3.36 A): 3 out of 4 assignments used, quality = 0.90: QG2 THR 33 + H VAL 29 OK 81 100 - 81 - 11214=27, 3.2/8181=20...(21) HG12 ILE 11 + H VAL 29 OK 38 85 - 45 - 2.1/6376=5, 3.2/8737=5...(19) HB3 GLN 50 + H VAL 29 OK 15 100 - 15 - 9056/3.6=2, 1.8/6368=2...(5) QG2 THR 37 - H VAL 29 lone 7 84 - 8 - 9056/3.6=1 Peak 9067 from nnoeabs.peaks (3.95, 8.20, 128.13 ppm; 4.17 A): 3 out of 4 assignments used, quality = 0.94: HB THR 33 + H VAL 29 OK 81 100 - 81 - 3.0/8181=30, 2.1/9060=25...(15) HA LEU 70 + H VAL 29 OK 57 100 - 57 - 2194=9, 10331/3.6=6...(23) HA3 GLY 30 + H VAL 29 OK 22 70 - 32 - 8189/4.0=6, ~8205=5...(8) HA ALA 64 - H VAL 29 poor 7 63 - 11 - 2099/6374=2, 1997/4.7=1 Peak 9068 from nnoeabs.peaks (3.84, 8.20, 128.13 ppm; 5.04 A): 3 out of 12 assignments used, quality = 0.80: HA3 GLY 32 + H VAL 29 OK 66 100 - 66 - 3.0/10813=27...(7) HA VAL 69 + H VAL 29 OK 31 90 - 35 - 3.0/6934=6, 3.2/2187=6...(9) HA ALA 73 + H VAL 29 OK 16 79 - 20 - 2.1/9897=6, ~10494=3...(6) HD3 PRO 43 - H VAL 29 lone 5 91 - 6 - 3.6/11283=1 HB3 SER 105 - H VAL 29 lone 5 81 - 6 - 10730/8181=2, 10730/8181=1 HB2 SER 105 - H VAL 29 lone 5 79 - 6 - 10730/8181=2, 10730/8181=1 HA GLN 81 - H VAL 29 lone 4 91 - 4 - HB3 SER 107 - H VAL 29 lone 3 99 - 3 - HA LYS 84 - H VAL 29 lone 3 68 - 5 - HA LYS 98 - H VAL 29 lone 3 79 - 3 - HA GLU 94 - H VAL 29 lone 2 71 - 3 - HB3 SER 4 - H VAL 29 lone 2 85 - 2 - Peak 9070 from nnoeabs.peaks (4.44, 8.20, 128.13 ppm; 4.78 A): 3 out of 6 assignments used, quality = 0.86: HA2 GLY 32 + H VAL 29 OK 64 99 - 65 - 3.0/10813=26...(9) HA SER 9 + H VAL 29 OK 41 82 - 50 - 9031/4.5=11, 2.9/6366=9...(14) HA VAL 21 + H VAL 29 OK 31 100 - 31 - 3.2/6372=9, 9031/4.5=7...(8) HA SER 107 - H VAL 29 lone 3 59 - 5 - HA GLU 101 - H VAL 29 lone 2 91 - 3 - HA ASP 82 - H VAL 29 lone 2 84 - 2 - Peak 9079 from nnoeabs.peaks (8.01, 8.20, 128.13 ppm; 4.27 A): 2 out of 5 assignments used, quality = 0.80: H GLY 32 + H VAL 29 OK 74 99 - 75 - 10813=29, 9084/4.0=16...(10) HD22 ASN 68 + H VAL 29 OK 23 92 - 25 - 9083/4.0=4, 4.4/10471=4...(8) H GLN 50 - H VAL 29 poor 10 70 - 14 - 4.0/9060=3, 6581/3.0=2...(6) HD22 ASN 85 - H VAL 29 lone 5 59 - 7 - 9084/4.0=2, 9083/4.0=2 H LYS 88 - H VAL 29 lone 4 75 - 5 - 10336/4.1=1 Peak 9080 from nnoeabs.peaks (9.02, 8.20, 128.13 ppm; 3.94 A): 2 out of 2 assignments used, quality = 0.86: H SER 34 + H VAL 29 OK 78 99 - 78 - 3.6/8181=24, 9081=20...(12) H ASP 26 + H VAL 29 OK 35 91 - 39 - 9023/3.6=7, 8183/4.0=7...(12) Peak 9081 from nnoeabs.peaks (8.21, 9.01, 117.64 ppm; 3.90 A): 4 out of 4 assignments used, quality = 0.94: H VAL 29 + H SER 34 OK 75 94 - 80 - 9080=31, 8181/3.6=22...(12) H THR 33 + H SER 34 OK 69 82 - 84 - 4.6=59, 3.0/6425=33...(7) H LEU 70 + H SER 34 OK 17 59 - 28 - 3.0/6426=7, 11214/4.1=6...(7) H PHE 10 + H SER 34 OK 12 59 - 20 - 11214/4.1=4, 8226/3.6=3...(7) Peak 9096 from nnoeabs.peaks (1.01, 8.00, 109.20 ppm; 5.25 A): 4 out of 5 assignments used, quality = 0.89: QG2 THR 33 + H GLY 32 OK 80 100 - 80 - 4.0/6414=38, 9097/3.0=28...(9) HG12 ILE 11 + H GLY 32 OK 23 68 - 35 - 1.8/6406=6, 6421/4.6=6...(10) QG2 THR 37 + H GLY 32 OK 19 96 - 19 - 8211/3.0=6, 9097/3.0=5...(4) HB3 GLN 50 + H GLY 32 OK 13 95 - 14 - 8211/3.0=4, 9097/3.0=3...(4) QG1 VAL 25 - H GLY 32 lone 5 61 - 9 - 8211/3.0=2, 2.1/6405=2 Peak 9102 from nnoeabs.peaks (1.82, 8.00, 109.20 ppm; 4.69 A): 2 out of 6 assignments used, quality = 0.77: HB VAL 29 + H GLY 32 OK 74 100 - 75 - 2.1/9084=28, 2.1/9085=26...(7) HB ILE 67 + H GLY 32 OK 11 100 - 11 - 4.5/6904=4, 6374/10813=3 HB3 GLN 86 - H GLY 32 lone 8 96 - 8 - 3344/3.6=2, 3.0/6403=2 HB3 GLU 110 - H GLY 32 lone 4 98 - 4 - HB3 GLU 56 - H GLY 32 lone 3 95 - 3 - HB VAL 76 - H GLY 32 lone 3 77 - 3 - Peak 9119 from nnoeabs.peaks (2.21, 9.01, 117.64 ppm; 4.60 A): 6 out of 9 assignments used, quality = 0.93: HB2 PRO 35 + H SER 34 OK 73 85 - 85 - ~10945=19, ~10944=19...(16) HG3 GLN 27 + H SER 34 OK 53 87 - 62 - 4.9/8228=16...(16) HB VAL 102 + H SER 34 OK 16 93 - 17 - 3.0/8220=4, 8195/8183=2...(5) HG3 GLN 96 + H SER 34 OK 13 99 - 14 - 2670/4.8=4, 970/4.8=3 HG2 GLU 63 + H SER 34 OK 13 68 - 20 - 970/4.8=3, 962/4.8=3...(6) HG3 GLU 63 + H SER 34 OK 13 65 - 20 - 970/4.8=3, 962/4.8=3...(6) HB2 ASN 20 - H SER 34 lone 3 100 - 3 - HG3 GLN 89 - H SER 34 lone 2 81 - 2 - HG2 GLN 89 - H SER 34 lone 1 61 - 2 - Peak 9120 from nnoeabs.peaks (1.98, 9.01, 117.64 ppm; 4.10 A): 7 out of 18 assignments used, quality = 0.90: HB2 GLN 27 + H SER 34 OK 56 100 - 56 - 4.0/8228=16, 3.0/10349=9...(12) HB3 GLN 27 + H SER 34 OK 56 100 - 56 - 4.0/8228=16, 3.0/10349=9...(12) HB3 LEU 70 + H SER 34 OK 14 79 - 18 - 2.9/6426=8, 2215/4.4=4 HB3 GLU 63 + H SER 34 OK 11 68 - 17 - 8230/4.0=3, 8235/4.0=3...(7) HG3 PRO 100 + H SER 34 OK 11 96 - 11 - 2.3/6430=2, 2.3/8216=2...(4) HG2 PRO 100 + H SER 34 OK 11 96 - 11 - 2.3/6430=2, 2.3/8216=2...(4) HB VAL 69 + H SER 34 OK 11 100 - 11 - 11168/4.1=3, 4.4/9081=2 HB3 PRO 100 - H SER 34 lone 10 95 - 10 - 1.8/8216=2, 3.0/6430=2 HB ILE 90 - H SER 34 lone 7 99 - 7 - 3.2/8182=1, 2215/4.4=1 HG13 ILE 90 - H SER 34 lone 7 87 - 7 - 8340/4.1=2, 2.1/8182=1 HB2 GLU 54 - H SER 34 lone 5 91 - 6 - 3.0/8216=2 HB2 LYS 31 - H SER 34 lone 5 100 - 5 - HB2 GLU 94 - H SER 34 lone 3 100 - 3 - HB3 GLU 101 - H SER 34 lone 2 75 - 3 - HB3 GLN 89 - H SER 34 lone 2 87 - 3 - HB2 GLN 72 - H SER 34 lone 2 97 - 2 - HB VAL 6 - H SER 34 lone 2 96 - 2 - HB3 GLN 19 - H SER 34 lone 2 100 - 2 - Peak 9121 from nnoeabs.peaks (1.84, 9.01, 117.64 ppm; 5.16 A): 3 out of 11 assignments used, quality = 0.81: HB VAL 29 + H SER 34 OK 74 85 - 87 - 2.1/8183=35, 4.0/9080=25...(9) HB3 GLU 110 + H SER 34 OK 18 99 - 19 - 10025/4.8=6, 8231/4.0=5 HB3 LEU 12 + H SER 34 OK 10 87 - 12 - 3.9/8228=5, 3.1/676=2 HB ILE 67 - H SER 34 poor 9 82 - 11 - 6374/9080=2, 9124/4.0=2 HB2 LEU 17 - H SER 34 lone 8 92 - 9 - 1.8/8216=2, 3.0/9016=1 HB3 GLN 96 - H SER 34 poor 8 70 - 11 - 2652/4.8=4, 3.0/9119=3...(4) HB VAL 103 - H SER 34 lone 8 75 - 10 - 10229/3.6=5, 10229/6425=2 HB3 GLN 86 - H SER 34 lone 6 100 - 6 - 8231/4.0=1, 9124/4.0=1 HB3 GLU 56 - H SER 34 lone 5 100 - 5 - 8231/4.0=1 HB VAL 76 - H SER 34 lone 5 100 - 5 - HB2 GLN 89 - H SER 34 lone 3 92 - 3 - Peak 9152 from nnoeabs.peaks (5.32, 9.28, 125.30 ppm; 4.05 A): 3 out of 4 assignments used, quality = 0.89: HA ASP 26 + H LEU 36 OK 78 100 - 78 - 8547=36, 10941/3.6=17...(12) HA PHE 10 + H LEU 36 OK 44 100 - 44 - 10941/3.6=11, 9161/4.7=8...(7) HA ASP 26 + H TRP 42 OK 14 85 - 17 - 8547=6, 8547/4.6=3...(4) HA PHE 10 - H TRP 42 lone 6 86 - 7 - Peak 9179 from nnoeabs.peaks (5.32, 7.82, 106.16 ppm; 3.82 A): 2 out of 2 assignments used, quality = 0.65: HA ASP 26 + H THR 37 OK 51 100 - 51 - 8977=18, 8547/4.6=14...(11) HA PHE 10 + H THR 37 OK 28 100 - 28 - 9154/4.6=6, 9152/4.6=5...(11) Peak 9194 from nnoeabs.peaks (0.21, 7.82, 106.16 ppm; 4.88 A): 2 out of 2 assignments used, quality = 0.48: QB ALA 24 + H THR 37 OK 41 99 - 42 - 3.5/8267=22, 8957/4.7=11...(5) QG1 VAL 102 + H THR 37 OK 12 94 - 13 - 2.1/8256=3, 2.1/9195=3 Peak 9195 from nnoeabs.peaks (0.86, 7.82, 106.16 ppm; 4.33 A): 9 out of 17 assignments used, quality = 0.90: QG2 VAL 25 + H THR 37 OK 54 95 - 57 - 4.0/8267=16, 2.1/6456=13...(13) QG2 ILE 11 + H THR 37 OK 25 98 - 25 - 8060/9179=5, 9193/3.9=4...(9) QD1 LEU 51 + H THR 37 OK 24 100 - 24 - 9193/3.9=4, 8969=2...(10) QD1 LEU 12 + H THR 37 OK 23 94 - 25 - 8969=3, 3.8/6448=3...(11) QG2 ILE 67 + H THR 37 OK 17 65 - 26 - 3.1/9734=5, 2.1/9731=4...(7) QG2 VAL 102 + H THR 37 OK 13 85 - 16 - 2.1/9194=7, 2.1/8256=3 QD1 LEU 109 + H THR 37 OK 13 88 - 14 - 3037/4.6=2, 3.1/6451=2...(5) QG1 VAL 69 + H THR 37 OK 12 81 - 15 - 9803/9179=3, 2.1/6452=3...(4) QD2 LEU 17 + H THR 37 OK 11 91 - 12 - 4.0/8268=4, 4.9/9448=2 HD2 LYS 98 - H THR 37 lone 9 100 - 9 - 3.5/6453=1, 9193/3.9=1 QD1 LEU 17 - H THR 37 poor 9 81 - 11 - 4.0/8268=4, 4.9/9448=2 QG1 VAL 103 - H THR 37 lone 5 100 - 5 - HG LEU 15 - H THR 37 lone 5 88 - 6 - QG2 VAL 103 - H THR 37 lone 4 75 - 5 - QG1 VAL 6 - H THR 37 lone 2 91 - 3 - HB2 LYS 84 - H THR 37 lone 2 84 - 3 - QG2 VAL 6 - H THR 37 lone 2 84 - 2 - Peak 9209 from nnoeabs.peaks (0.77, 9.07, 121.99 ppm; 4.86 A): 4 out of 12 assignments used, quality = 0.97: QD1 ILE 23 + H PHE 40 OK 75 92 - 81 - 2.1/8905=35, 2.1/8906=28...(10) QG2 ILE 23 + H PHE 40 OK 62 79 - 79 - 4.0/8895=32, 3.2/8905=30...(8) QD1 ILE 11 + H PHE 40 OK 41 99 - 41 - 2.1/9211=8, 8904/4.5=7...(11) QD2 LEU 36 + H PHE 40 OK 40 96 - 42 - 9160/3.0=6, 3.1/9212=5...(11) QG2 ILE 28 - H PHE 40 OK 32 99 - 32 - ~9032=7, ~9040=5...(9) QG2 VAL 69 - H PHE 40 OK 22 100 - 22 - 9800/3.6=3, 9807/4.1=3...(7) HB3 LEU 55 - H PHE 40 OK 19 100 - 19 - 3.0/8906=7, 10755/4.5=2...(7) HG2 LYS 52 - H PHE 40 OK 14 93 - 15 - 2.9/8281=3, 2.9/9211=2...(4) QG2 ILE 90 - H PHE 40 OK 12 100 - 12 - 4.0/8562=3, 620/8896=1 QD2 LEU 109 - H PHE 40 poor 9 92 - 10 - 4.0/9221=1, 2.1/9210=1 QG1 VAL 29 - H PHE 40 lone 9 90 - 10 - 3.2/9221=2 QD1 ILE 67 - H PHE 40 poor 8 82 - 10 - 2.1/8281=2 Peak 9210 from nnoeabs.peaks (0.86, 9.07, 121.99 ppm; 4.89 A): 10 out of 17 assignments used, quality = 0.95: QD1 LEU 51 + H PHE 40 OK 36 100 - 36 - 10909/4.1=7, 9220/4.5=7...(10) HG LEU 15 + H PHE 40 OK 31 91 - 35 - 2.1/8280=14, 8126/8137=6...(8) QG2 ILE 11 + H PHE 40 OK 31 99 - 32 - 3.2/9211=6, 9220/4.5=5...(11) QD2 LEU 17 + H PHE 40 OK 30 93 - 33 - 483/3.0=4, 4.0/6485=4...(12) QG2 VAL 25 + H PHE 40 OK 28 96 - 30 - 8155/8896=5, 2.1/9212=4...(11) QD1 LEU 17 + H PHE 40 OK 25 84 - 30 - 4.0/6485=4, 475/3.0=4...(11) QG2 VAL 102 + H PHE 40 OK 20 88 - 22 - 2.1/8279=6, 3.2/9221=3...(8) QD1 LEU 12 + H PHE 40 OK 18 96 - 19 - 8155/8896=4, 8149/8145=2...(6) HD2 LYS 98 + H PHE 40 OK 15 100 - 15 - 9220/4.5=5, 10888/4.1=2...(5) QG1 VAL 69 + H PHE 40 OK 13 77 - 17 - 4.0/6479=3, 2.1/9209=3...(7) QD1 LEU 109 - H PHE 40 poor 10 91 - 11 - 3036/8973=1, 4.0/9221=1 HB2 LYS 84 - H PHE 40 lone 8 87 - 9 - QG1 VAL 103 - H PHE 40 lone 5 99 - 5 - QG2 ILE 67 - H PHE 40 lone 4 61 - 7 - 3.2/8281=2 QG1 VAL 6 - H PHE 40 lone 4 93 - 4 - QG2 VAL 6 - H PHE 40 lone 3 87 - 4 - QG2 VAL 103 - H PHE 40 lone 3 71 - 4 - Peak 9211 from nnoeabs.peaks (1.42, 9.07, 121.99 ppm; 4.52 A): 6 out of 10 assignments used, quality = 0.92: QB ALA 47 + H PHE 40 OK 76 100 - 77 - 9285=26, 8307/4.1=19...(14) HG13 ILE 11 + H PHE 40 OK 36 100 - 36 - 9214/4.1=7, 10401/3.0=7...(8) HB2 LEU 36 + H PHE 40 OK 21 63 - 32 - 1.8/9212=5, 10401/3.0=5...(9) HG LEU 17 + H PHE 40 OK 16 61 - 26 - 2.1/9210=4, 4.3/6485=3...(11) HG LEU 70 + H PHE 40 OK 12 100 - 12 - 10401/3.0=2, 10753/4.5=2...(5) HB3 LYS 52 + H PHE 40 OK 11 84 - 13 - 3.4/8281=3, 9214/4.1=2...(7) HB2 LYS 88 - H PHE 40 poor 10 77 - 12 - 3.0/8905=2, 1.8/9212=2...(5) HG2 LYS 31 - H PHE 40 lone 8 100 - 7 - 10401/3.0=1, 9214/4.1=1 QB ALA 57 - H PHE 40 lone 5 92 - 5 - QB ALA 3 - H PHE 40 lone 1 65 - 2 - Peak 9212 from nnoeabs.peaks (1.72, 9.07, 121.99 ppm; 4.61 A): 3 out of 8 assignments used, quality = 0.93: HG12 ILE 23 + H PHE 40 OK 85 100 - 85 - 1.8/8905=34, 8906=30...(14) HB3 LEU 36 + H PHE 40 OK 30 84 - 36 - 9155/3.0=6, 1.8/9211=4...(12) HG LEU 55 + H PHE 40 OK 29 88 - 32 - 8906=9, 8902/4.5=4...(10) HB3 PRO 35 - H PHE 40 OK 21 65 - 32 - 2.3/6485=6, 2.3/6481=5...(11) HB VAL 25 - H PHE 40 OK 20 98 - 20 - 9218/4.5=4, 10314/8973=4...(7) HB3 LYS 88 - H PHE 40 OK 11 75 - 14 - 3.0/8905=2, 1.8/9211=2...(4) HB3 ARG 66 - H PHE 40 OK 10 100 - 10 - 9218/4.5=2, 10887/4.1=1 HB2 GLN 96 - H PHE 40 lone 5 100 - 5 - 9218/4.5=1 Peak 9221 from nnoeabs.peaks (4.25, 9.07, 121.99 ppm; 4.10 A): 5 out of 10 assignments used, quality = 0.91: HA ALA 24 + H PHE 40 OK 73 100 - 73 - 2.1/8279=35, 8973=30...(12) HA ALA 47 + H PHE 40 OK 37 84 - 44 - 2.1/9285=18, 8310/4.1=8...(6) HA SER 38 + H PHE 40 OK 25 97 - 26 - 1084/4.6=15, 9224/4.5=4...(6) HA ILE 28 + H PHE 40 OK 20 100 - 20 - ~9032=4, 3.9/8281=2...(8) HA VAL 102 + H PHE 40 OK 15 98 - 15 - 3.2/8279=4, 656/8279=2...(4) HA LEU 109 - H PHE 40 lone 8 100 - 8 - 9288/4.5=1 HA VAL 29 - H PHE 40 lone 8 93 - 9 - HB THR 74 - H PHE 40 lone 4 82 - 4 - HA ASN 87 - H PHE 40 lone 3 84 - 3 - HA3 GLY 106 - H PHE 40 lone 2 92 - 2 - Peak 9225 from nnoeabs.peaks (5.60, 9.07, 121.99 ppm; 4.66 A): 2 out of 2 assignments used, quality = 0.83: HA ALA 22 + H PHE 40 OK 78 100 - 78 - 2.1/8137=44, 3.6/8895=33...(10) HA TRP 42 + H PHE 40 OK 25 94 - 27 - 3.0/6491=7, 8313/9285=6...(8) Peak 9232 from nnoeabs.peaks (1.61, 9.31, 123.27 ppm; 4.97 A): 6 out of 14 assignments used, quality = 0.73: HB2 ARG 44 + H PHE 41 OK 39 100 - 39 - 9258=11, 9258/4.6=10...(5) HD2 LYS 58 + H PHE 41 OK 19 100 - 20 - 3.0/6502=5, ~1143=3...(6) HB ILE 28 + H PHE 41 OK 16 100 - 16 - 9032/3.6=9, 10752/4.6=3 HB2 GLN 50 + H PHE 41 OK 14 99 - 15 - 10752/4.6=5, 3.0/6501=4, ~1142=1 HB ILE 11 + H PHE 41 OK 13 95 - 14 - 2.9/9233=5, 10752/4.6=4 QB ALA 62 + H PHE 41 OK 11 61 - 17 - 8390/4.5=3, 8386/4.5=3...(5) HB2 LEU 55 - H PHE 41 lone 8 99 - 8 - 10752/4.6=2 HB2 ARG 66 - H PHE 41 lone 7 85 - 9 - 10752/4.6=2, 9729/4.5=1 HB2 LEU 70 - H PHE 41 lone 7 99 - 7 - 2.9/9233=2, 10752/4.6=1 HD3 LYS 31 - H PHE 41 lone 6 99 - 6 - 3.0/9233=2 HD2 LYS 31 - H PHE 41 lone 6 99 - 6 - 3.0/9233=2 HG13 ILE 67 - H PHE 41 lone 5 96 - 5 - HB3 PRO 43 - H PHE 41 lone 4 82 - 5 - ~9181=1 HB3 LYS 13 - H PHE 41 lone 4 97 - 4 - Peak 9233 from nnoeabs.peaks (1.44, 9.31, 123.27 ppm; 3.93 A): 5 out of 10 assignments used, quality = 0.84: QB ALA 47 + H PHE 41 OK 62 99 - 63 - 8314=23, 9285/4.7=13...(8) HB2 LEU 36 + H PHE 41 OK 28 92 - 30 - 1025=5, 1.8/1033=4...(11) HG13 ILE 11 + H PHE 41 OK 20 96 - 22 - 9214/4.5=4, 10401/3.6=4...(6) QB ALA 45 + H PHE 41 OK 17 77 - 22 - 9261/4.6=8, 9261=5...(4) HB ILE 77 + H PHE 41 OK 13 88 - 15 - 3.0/6496=5, 2431/4.5=4...(4) HG3 LYS 58 - H PHE 41 poor 8 81 - 10 - 3.9/6502=3, 3.0/9232=3 HG LEU 70 - H PHE 41 lone 8 99 - 8 - 10753/4.6=1, 10401/3.6=1 HG2 LYS 31 - H PHE 41 lone 6 96 - 6 - QB ALA 57 - H PHE 41 lone 5 100 - 5 - HB2 LEU 109 - H PHE 41 lone 1 59 - 2 - Peak 9235 from nnoeabs.peaks (0.30, 9.30, 125.35 ppm; 4.61 A): 7 out of 8 assignments used, quality = 0.89: QG1 VAL 21 + H TRP 42 OK 62 100 - 62 - 8880=20, 4.0/8877=12...(10) QG1 VAL 21 + H LEU 36 OK 23 86 - 27 - 8880=9, 4.0/8877=5...(7) QD2 LEU 55 + H LEU 36 OK 22 68 - 32 - 8248/4.7=10, 8250/4.7=8...(9) QG2 VAL 76 + H TRP 42 OK 20 98 - 21 - 10714/5.9=4, 9239/3.8=3...(10) QG2 ILE 61 + H LEU 36 OK 17 57 - 30 - 8248/4.7=9, 8250/4.7=7...(6) QG2 ILE 61 + H TRP 42 OK 16 73 - 21 - 3.3/9236=4, 8382/4.6=4...(7) QD2 LEU 55 + H TRP 42 OK 14 85 - 16 - 9239/3.8=2, 9239/3.8=2...(5) QG2 VAL 76 - H LEU 36 lone 5 82 - 6 - 8248/4.7=2, 8250/4.7=1 Peak 9236 from nnoeabs.peaks (0.12, 9.30, 125.35 ppm; 4.60 A): 5 out of 6 assignments used, quality = 0.92: QB ALA 22 + H TRP 42 OK 77 100 - 77 - 8132/3.6=26, 8888=18...(13) QD1 ILE 61 + H LEU 36 OK 29 72 - 40 - 8251/4.7=17, 8249/4.7=16...(5) QD1 LEU 15 + H TRP 42 OK 27 100 - 27 - 9234/3.6=8, 9231/4.6=7...(6) QD1 ILE 61 + H TRP 42 OK 23 90 - 26 - 9234/3.6=4, 1946/4.6=4...(9) QD1 LEU 15 + H LEU 36 OK 12 86 - 13 - 8251/4.7=6, 8249/4.7=5 QB ALA 22 - H LEU 36 poor 9 86 - 10 - 8137/6491=2, 2.1/6515=2...(5) Peak 9237 from nnoeabs.peaks (1.44, 9.30, 125.35 ppm; 4.13 A): 4 out of 18 assignments used, quality = 0.96: HB2 LEU 36 + H LEU 36 OK 71 71 - 100 - 4.0=100 QB ALA 47 + H TRP 42 OK 64 99 - 65 - 8313/3.0=21, 8314=21...(14) QB ALA 45 + H TRP 42 OK 39 71 - 55 - 9261=16, 2.9/9260=13...(11) HB2 LEU 36 + H TRP 42 OK 32 88 - 37 - 1025=7, 1.8/1033=6...(9) QB ALA 47 - H LEU 36 OK 13 84 - 15 - 8314=4, 8303/4.7=1 HG3 LYS 58 - H LEU 36 OK 12 58 - 21 - 1059/4.7=4, 1035/4.0=4...(8) HB ILE 77 - H TRP 42 OK 12 84 - 14 - 10780/3.0=2, 2429/4.8=2...(7) HG13 ILE 11 - H LEU 36 OK 10 81 - 12 - 10287/8547=4, 183/4.7=1 HG LEU 70 - H TRP 42 lone 9 99 - 9 - 2222/6.2=2, 9238/3.8=1 HG13 ILE 11 - H TRP 42 lone 9 98 - 9 - 9233/4.6=3 HG3 LYS 58 - H TRP 42 lone 7 75 - 10 - 3.9/6511=2, ~10783=1, 9233/4.6=1 HB ILE 77 - H LEU 36 poor 7 66 - 10 - 1019/3.0=2, 1035/4.0=2...(5) HG LEU 70 - H LEU 36 lone 6 84 - 7 - 11285/4.7=1, 1019/3.0=1 QB ALA 57 - H LEU 36 lone 5 85 - 6 - QB ALA 57 - H TRP 42 lone 4 100 - 4 - HG2 LYS 31 - H TRP 42 lone 4 98 - 4 - HG2 LYS 31 - H LEU 36 lone 4 82 - 5 - QB ALA 45 - H LEU 36 lone 4 55 - 7 - 9261=1 Peak 9241 from nnoeabs.peaks (8.70, 9.30, 125.35 ppm; 5.52 A): 3 out of 6 assignments used, quality = 0.75: H VAL 21 + H TRP 42 OK 48 93 - 52 - 8877=25, 4.0/8880=17...(5) H ALA 45 + H TRP 42 OK 43 61 - 71 - 2.9/9261=27, 8294/3.0=24...(9) H VAL 21 + H LEU 36 OK 16 76 - 21 - 8877=10, 4.0/8880=8, 6261/3.9=2 H ALA 45 - H LEU 36 lone 4 47 - 9 - 4.1/9258=3, 2.9/9261=2 H GLY 106 - H TRP 42 lone 1 65 - 2 - H GLY 106 - H LEU 36 lone 1 50 - 2 - Peak 9255 from nnoeabs.peaks (5.62, 7.59, 125.96 ppm; 4.22 A): 0 out of 2 assignments used, low quality = 0.43: HA TRP 42 - H ARG 44 OK 43 100 - 43 - 8294/4.7=19, 4.6/6530=11...(6) HA ALA 22 - H ARG 44 lone 8 96 - 8 - 9246/3.6=5, 8294/4.7=2 Peak 9260 from nnoeabs.peaks (9.32, 8.73, 120.28 ppm; 5.10 A): 2 out of 6 assignments used, quality = 0.75: H TRP 42 + H ALA 45 OK 67 92 - 73 - 3.0/8294=37, 9261/2.9=25...(9) H PHE 41 + H ALA 45 OK 23 98 - 24 - 9261/2.9=8, 9258/4.1=8...(4) H ALA 62 - H ALA 45 lone 9 93 - 9 - 9261/2.9=3, 2.9/6545=1...(4) H TRP 42 - H ASN 85 poor 3 30 - 12 - 3.0/9240=4, 11056=2 H PHE 41 - H ASN 85 lone 2 33 - 5 - 4.6/11056=2 H ALA 62 - H ASN 85 lone 1 30 - 2 - Peak 9263 from nnoeabs.peaks (8.16, 7.86, 125.61 ppm; 3.85 A): 4 out of 8 assignments used, quality = 0.70: HE3 TRP 42 + H ALA 47 OK 51 100 - 51 - 10784=13, 4.7/9290=10...(9) H LEU 70 + H ALA 47 OK 19 99 - 20 - 9282/2.9=6, 10479/4.6=3...(5) H VAL 6 + H ALA 47 OK 14 90 - 15 - 3.6/7421=8, 4.5/9287=2...(4) H PHE 10 + H ALA 47 OK 10 99 - 10 - 9282/2.9=3, 9262/3.6=2 H VAL 29 - H ALA 47 poor 10 75 - 13 - 9282/2.9=3, 3.0/6564=2...(7) H PHE 79 - H ALA 47 lone 8 100 - 8 - 9282/2.9=2, 4.6/9287=2 H LEU 109 - H ALA 47 lone 4 63 - 6 - 9282/2.9=1, 3.0/1337=1 H HIS 111 - H ALA 47 lone 1 79 - 2 - Peak 9264 from nnoeabs.peaks (7.34, 7.86, 125.61 ppm; 4.86 A): 4 out of 9 assignments used, quality = 0.76: HZ3 TRP 42 + H ALA 47 OK 56 99 - 56 - 2.5/10784=24...(8) H ASN 20 + H ALA 47 OK 31 71 - 43 - 3.6/3142=32, 3.0/6561=5...(5) HE22 GLN 50 + H ALA 47 OK 12 100 - 12 - 8297/8301=6, 9265/3.6=4 HZ2 TRP 48 + H ALA 47 OK 10 87 - 12 - 8.8/9287=4, ~9346=2, ~9340=2 QE PHE 104 - H ALA 47 lone 6 71 - 8 - 10868/3157=2, 10868/3157=1 HZ PHE 10 - H ALA 47 lone 4 87 - 4 - HH2 TRP 16 - H ALA 47 lone 4 98 - 4 - QE PHE 79 - H ALA 47 lone 2 61 - 4 - 6.5/9263=1 HE22 GLN 81 - H ALA 47 lone 2 99 - 2 - Peak 9267 from nnoeabs.peaks (3.52, 8.73, 120.28 ppm; 4.77 A): 3 out of 12 assignments used, quality = 0.91: HA PRO 43 + H ALA 45 OK 78 100 - 78 - 2.5/8294=36, 3.6/6538=29...(15) HD2 PRO 43 + H ALA 45 OK 56 98 - 58 - 4.6/8294=24, 6524/4.7=8...(14) HA GLU 56 + H ALA 45 OK 12 79 - 15 - 6529/4.7=2, 3.0/6550=2...(4) HA VAL 76 - H ALA 45 lone 6 100 - 6 - 6524/4.7=2, 10411/8294=1 HA THR 74 - H ALA 45 lone 5 79 - 7 - 6529/4.7=1, ~8295=1 HA PRO 43 - H ASN 85 poor 5 36 - 15 - 3.6/6538=6, 2.5/9240=3 HB2 SER 38 - H ALA 45 lone 3 81 - 4 - ~8295=1 HA VAL 76 - H ASN 85 lone 3 36 - 8 - 9920/4.6=2, 2397/3.6=2 HD2 PRO 43 - H ASN 85 lone 2 33 - 6 - 4.6/9240=3 HA THR 74 - H ASN 85 lone 1 24 - 6 - 9920/4.6=1, 2397/3.6=1 HA GLU 56 - H ASN 85 lone 1 24 - 3 - HB2 SER 38 - H ASN 85 lone 0 24 - 2 - Peak 9268 from nnoeabs.peaks (3.16, 8.73, 120.28 ppm; 4.64 A): 4 out of 16 assignments used, quality = 0.94: HB2 TRP 42 + H ALA 45 OK 60 100 - 60 - 3.0/8294=32, 3.8/9260=16...(7) HB3 TRP 42 + H ALA 45 OK 60 100 - 60 - 3.0/8294=32, 3.8/9260=16...(7) HB3 ASP 46 + H ALA 45 OK 49 100 - 49 - ~9270=15, 6557/4.6=13...(7) HB3 ASN 85 + H ASN 85 OK 28 28 - 100 - 4.0=100 HB3 ASN 85 - H ALA 45 lone 9 88 - 10 - 3318=1, 8300/2.9=1...(6) HA LYS 52 - H ALA 45 lone 6 99 - 6 - 8300/2.9=1, 6557/4.6=1 HB2 TRP 42 - H ASN 85 poor 5 36 - 15 - 3.0/9240=3, 3307/2.9=2...(6) HB3 TRP 42 - H ASN 85 poor 5 36 - 15 - 3.0/9240=3, 3307/2.9=2...(6) HB3 ASP 46 - H ASN 85 poor 5 36 - 13 - 3307/2.9=4, 3318=2...(6) HB2 HIS 59 - H ALA 45 lone 4 96 - 4 - HB3 HIS 59 - H ALA 45 lone 4 94 - 4 - HB2 TRP 16 - H ALA 45 lone 3 81 - 4 - HA LYS 52 - H ASN 85 lone 3 34 - 9 - 9426/4.6=3, 7494/4.6=1 HB2 HIS 59 - H ASN 85 lone 2 32 - 7 - 3307/2.9=1, ~3307=1 HB3 HIS 59 - H ASN 85 lone 2 31 - 7 - 3307/2.9=1, ~3307=1 HB2 TRP 16 - H ASN 85 lone 1 24 - 6 - 10381/10391=2, 427/4.6=1 Peak 9287 from nnoeabs.peaks (8.44, 7.86, 125.61 ppm; 4.44 A): 5 out of 7 assignments used, quality = 0.86: H TRP 48 + H ALA 47 OK 73 79 - 92 - 4.6=92, ~9315=4 H HIS 7 + H ALA 47 OK 20 75 - 27 - 4.0/3157=13, 4.0/3157=12 H ALA 22 + H ALA 47 OK 16 97 - 17 - ~8313=6, 3.0/9290=5...(4) H ASN 78 + H ALA 47 OK 14 99 - 14 - 9283/2.9=4, 4.5/6565=2...(4) H LEU 55 + H ALA 47 OK 13 100 - 13 - 9283/2.9=4, 6694/4.6=1 H THR 74 - H ALA 47 lone 5 75 - 7 - 7043/4.6=2, 7047/2.9=2 H ASP 82 - H ALA 47 lone 5 94 - 6 - 4.0/7420=3 Peak 9290 from nnoeabs.peaks (5.63, 7.86, 125.61 ppm; 5.37 A): 2 out of 2 assignments used, quality = 0.75: HA TRP 42 + H ALA 47 OK 69 96 - 73 - 8313/2.9=28...(14) HA ALA 22 + H ALA 47 OK 18 79 - 23 - 8313/2.9=13, 3.0/9287=5, ~9283=4 Peak 9294 from nnoeabs.peaks (3.58, 8.41, 115.44 ppm; 4.08 A): 1 out of 6 assignments used, quality = 1.00: * HA TRP 48 + H TRP 48 OK 100 100 - 100 - 3.0=100 HA ILE 67 - H TRP 48 OK 25 95 - 27 - 9379/4.6=4, 8622/4.0=3...(10) HA THR 74 - H TRP 48 OK 19 68 - 28 - 9914/5.6=7, 8502/7.5=4...(11) HB3 TRP 60 - H TRP 48 OK 15 100 - 15 - 8604/4.0=3, 8622/4.0=3...(5) HA GLU 56 - H TRP 48 poor 8 68 - 11 - 3.0/6715=2, 9525/4.0=2 HA2 GLY 30 - H TRP 48 lone 4 71 - 6 - Peak 9303 from nnoeabs.peaks (7.58, 8.41, 115.44 ppm; 4.89 A): 1 out of 6 assignments used, quality = 0.99: H GLN 49 + H TRP 48 OK 99 99 - 100 - 4.6=100 H ASN 68 - H TRP 48 OK 26 97 - 26 - 9300/3.0=5, 3.6/9294=5...(8) HD21 ASN 78 - H TRP 48 OK 20 96 - 21 - 9300/3.0=4, 8628/4.0=3...(7) H ARG 44 - H TRP 48 OK 14 97 - 14 - 3.7/9313=4, 9300/3.0=3...(4) H GLN 86 - H TRP 48 lone 9 92 - 10 - 9300/3.0=2, 11077/6.0=2...(4) HD22 ASN 87 - H TRP 48 lone 3 75 - 4 - Peak 9306 from nnoeabs.peaks (8.96, 9.51, 130.48 ppm; 4.68 A): 3 out of 4 assignments used, quality = 0.95: H ASN 71 + HE1 TRP 48 OK 89 96 - 94 - 9847=41, 3.6/9831=33...(16) H ILE 11 + HE1 TRP 48 OK 34 98 - 35 - 4.7/9309=4, 5.0/9346=4...(14) H GLY 30 + HE1 TRP 48 OK 29 93 - 31 - 3.5/9340=4, 4.6/9309=3...(14) H ALA 24 - HE1 TRP 48 OK 10 65 - 16 - 2237/9350=2, 9898/8501=2...(8) Peak 9307 from nnoeabs.peaks (8.48, 9.51, 130.48 ppm; 3.61 A): 2 out of 8 assignments used, quality = 0.79: H THR 74 + HE1 TRP 48 OK 76 99 - 77 - 8657=29, 3.6/8501=22...(13) H ILE 28 + HE1 TRP 48 OK 12 71 - 17 - 3.0/9340=3, 4.7/9309=2...(6) H SER 9 - HE1 TRP 48 poor 10 91 - 10 - 3.6/9339=3, 4.6/9309=2 H ASN 78 - HE1 TRP 48 poor 8 73 - 11 - 4.7/9308=2, 9305/2.6=2...(4) H ASP 82 - HE1 TRP 48 lone 4 87 - 5 - 2331/8501=1 H HIS 7 - HE1 TRP 48 lone 3 99 - 3 - H ALA 22 - HE1 TRP 48 lone 3 81 - 4 - H ASP 46 - HE1 TRP 48 lone 2 81 - 2 - Peak 9308 from nnoeabs.peaks (8.38, 9.51, 130.48 ppm; 4.29 A): 3 out of 7 assignments used, quality = 0.94: H ALA 73 + HE1 TRP 48 OK 86 100 - 86 - 2.9/8501=35, 4.6/8657=21...(14) H TRP 48 + HE1 TRP 48 OK 43 71 - 60 - 7.5=19, ~9298=12...(16) H ASP 53 + HE1 TRP 48 OK 31 100 - 31 - 9843/9350=4, 4.7/9346=4...(12) H ILE 77 - HE1 TRP 48 OK 26 70 - 37 - 4.2/9919=7, 3.6/8502=6...(11) H GLU 110 - HE1 TRP 48 OK 17 85 - 19 - 9895=4, 9894/2.6=2...(8) H VAL 103 - HE1 TRP 48 OK 14 100 - 14 - 3.5/9340=2, 6972/9847=2...(7) H ASP 18 - HE1 TRP 48 OK 11 92 - 12 - 9304/2.6=2, 9843/9350=1 Peak 9309 from nnoeabs.peaks (8.17, 9.51, 130.48 ppm; 4.50 A): 1 out of 8 assignments used, quality = 0.96: H LEU 70 + HE1 TRP 48 OK 96 99 - 96 - 9830=49, 3.0/9831=35...(21) H PHE 10 - HE1 TRP 48 OK 33 99 - 33 - 4.7/9306=5, 2230/9350=3...(14) H VAL 29 - HE1 TRP 48 OK 29 79 - 36 - 3.0/9340=5, 3.6/9340=4...(14) H PHE 79 - HE1 TRP 48 OK 18 100 - 18 - 7137/5.3=2, 4.6/9307=2...(6) HE3 TRP 42 - HE1 TRP 48 OK 15 100 - 16 - 2230/9350=2, 2.5/8638=2...(6) H LEU 109 - HE1 TRP 48 poor 8 59 - 13 - 4.7/9895=3, 3.0/9340=2...(4) H VAL 6 - HE1 TRP 48 lone 5 87 - 5 - H HIS 111 - HE1 TRP 48 lone 4 75 - 5 - 4.6/9895=3 Peak 9310 from nnoeabs.peaks (7.08, 9.51, 130.48 ppm; 4.37 A): 4 out of 8 assignments used, quality = 0.85: HH2 TRP 48 + HE1 TRP 48 OK 74 100 - 74 - 5.0=68, 10828/9350=9...(5) QE PHE 99 + HE1 TRP 48 OK 19 81 - 24 - 5626/2.8=6, 2.2/8638=4...(8) QD PHE 10 + HE1 TRP 48 OK 17 70 - 25 - 4.5/9306=4, 4.5/9309=3...(9) QE PHE 40 + HE1 TRP 48 OK 10 99 - 10 - 5626/2.8=2, 9841/9350=1 HZ PHE 40 - HE1 TRP 48 lone 9 98 - 9 - 9841/9350=1, 5626/2.8=1, ~5626=1 HE22 GLN 72 - HE1 TRP 48 lone 9 96 - 9 - 5626/2.8=2, 5621/5.9=1, ~5624=1 HD21 ASN 68 - HE1 TRP 48 lone 6 90 - 7 - 9784/5.9=2, 5626/2.8=1 H LYS 98 - HE1 TRP 48 lone 6 75 - 8 - 5626/2.8=2, 10142/5.3=2 Peak 9312 from nnoeabs.peaks (1.42, 8.41, 115.44 ppm; 4.70 A): 3 out of 9 assignments used, quality = 1.00: QB ALA 47 + H TRP 48 OK 98 98 - 100 - 3.6=100 HG LEU 70 + H TRP 48 OK 60 98 - 61 - ~9328=21, 2.1/9843=9...(14) HB3 LYS 52 + H TRP 48 OK 49 92 - 53 - ~9320=6, 9315/3.0=6...(19) HG13 ILE 11 - H TRP 48 OK 40 100 - 40 - 2.1/8744=7, 1339/3.6=6...(10) HG LEU 17 - H TRP 48 OK 12 73 - 16 - 3.0/465=2, 2.1/489=2...(7) HG2 LYS 31 - H TRP 48 lone 9 99 - 9 - 6565/4.6=2, 1339/3.6=1 HB2 LYS 88 - H TRP 48 lone 7 87 - 8 - 10789/11125=1, 3402/9382=1 QB ALA 57 - H TRP 48 lone 7 84 - 8 - 2.9/6731=1 QB ALA 3 - H TRP 48 lone 1 77 - 1 - Peak 9313 from nnoeabs.peaks (0.60, 8.41, 115.44 ppm; 5.17 A): 5 out of 5 assignments used, quality = 0.94: QD1 ILE 77 + H TRP 48 OK 81 96 - 84 - 8506/5.6=23, 8304/3.6=21...(16) QD1 LEU 83 + H TRP 48 OK 37 100 - 37 - 9319/3.0=8, 9322/4.0=7...(7) HB2 PRO 43 + H TRP 48 OK 29 95 - 30 - 8304/3.6=9, 9319/3.0=6...(8) QD2 LEU 83 + H TRP 48 OK 20 61 - 32 - 9319/3.0=6, ~9319=6...(6) QD2 LEU 12 + H TRP 48 OK 14 82 - 17 - ~9314=2, 9319/3.0=2...(7) Peak 9339 from nnoeabs.peaks (4.61, 9.51, 130.48 ppm; 5.03 A): 3 out of 4 assignments used, quality = 0.64: HA ASN 71 + HE1 TRP 48 OK 52 95 - 55 - 2.9/9847=35, 7040/8657=8...(6) HA THR 8 + HE1 TRP 48 OK 14 94 - 15 - ~8026=3, 3.6/9307=3...(4) HB THR 37 + HE1 TRP 48 OK 12 92 - 13 - 2.1/9347=2, 2339/11068=2...(5) HA PHE 41 - HE1 TRP 48 lone 3 100 - 3 - Peak 9340 from nnoeabs.peaks (4.24, 9.51, 130.48 ppm; 4.52 A): 3 out of 10 assignments used, quality = 0.91: HB THR 74 + HE1 TRP 48 OK 82 99 - 83 - 4.0/8657=27, 3.0/8502=23...(17) HA ILE 28 + HE1 TRP 48 OK 31 96 - 32 - 3.0/9307=4, 3.6/9309=4...(9) HA VAL 29 + HE1 TRP 48 OK 30 100 - 30 - 3.5/9306=5, 3.0/9309=4...(11) HA ALA 47 - HE1 TRP 48 OK 19 99 - 19 - 3.6/9308=6, 2.1/9346=5...(4) HA VAL 102 - HE1 TRP 48 OK 17 100 - 17 - 3.5/9308=2, 10494/8501=2...(5) HA LEU 109 - HE1 TRP 48 OK 15 88 - 17 - 3.6/9895=3, 3.0/9345=2...(5) HA ALA 24 - HE1 TRP 48 lone 7 96 - 8 - 3.0/9306=2 HA SER 38 - HE1 TRP 48 lone 3 100 - 3 - HA3 GLY 106 - HE1 TRP 48 lone 2 100 - 2 - HA HIS 59 - HE1 TRP 48 lone 2 81 - 3 - Peak 9341 from nnoeabs.peaks (3.96, 9.51, 130.48 ppm; 3.59 A): 2 out of 3 assignments used, quality = 0.90: HA LEU 70 + HE1 TRP 48 OK 87 98 - 89 - 9831=32, 2.9/9835=22...(17) HB THR 33 + HE1 TRP 48 OK 19 99 - 19 - 2231/9350=3, 6946/9830=2...(8) HA ALA 64 - HE1 TRP 48 lone 2 77 - 3 - Peak 9342 from nnoeabs.peaks (3.57, 9.51, 130.48 ppm; 4.01 A): 3 out of 5 assignments used, quality = 0.93: HA THR 74 + HE1 TRP 48 OK 68 81 - 85 - 3.0/8657=27, 4.4/8501=22...(21) HA TRP 48 + HE1 TRP 48 OK 67 99 - 67 - 6.4=25, 9298/2.6=20...(17) HA ILE 67 + HE1 TRP 48 OK 37 99 - 37 - 2096/9830=5, 8463/9350=4...(15) HB3 TRP 60 - HE1 TRP 48 OK 17 100 - 17 - 11075/2.8=2, 9295/2.6=2...(7) HA GLU 56 - HE1 TRP 48 OK 12 81 - 15 - 8463/9350=2, 9295/2.6=1...(6) Peak 9343 from nnoeabs.peaks (1.94, 9.51, 130.48 ppm; 3.69 A): 1 out of 15 assignments used, quality = 0.95: HB3 LEU 70 + HE1 TRP 48 OK 95 99 - 96 - 3.1/9350=29, 1.8/9835=28...(27) HB VAL 69 - HE1 TRP 48 OK 24 73 - 32 - 4.4/9830=16, 9819/9350=3...(10) HG13 ILE 90 - HE1 TRP 48 OK 12 97 - 12 - 3.0/9836=2, 10826/2.8=1 HG3 PRO 43 - HE1 TRP 48 OK 11 97 - 11 - ~9324=2, ~9324=2, 2.3/9344=1 HB2 GLN 27 - HE1 TRP 48 poor 8 68 - 12 - 4.6/9307=2, 4.5/8639=1...(4) HB3 GLN 27 - HE1 TRP 48 poor 7 61 - 12 - 4.6/9307=2, 4.5/8639=1...(4) HB2 GLU 56 - HE1 TRP 48 lone 6 84 - 8 - 3.0/9342=2 HB2 LYS 31 - HE1 TRP 48 poor 6 59 - 10 - 3.0/9346=2, 3.6/9344=1 HB2 GLU 54 - HE1 TRP 48 lone 5 95 - 5 - HB3 GLU 63 - HE1 TRP 48 lone 4 100 - 4 - HG2 PRO 100 - HE1 TRP 48 lone 3 90 - 4 - HG3 PRO 100 - HE1 TRP 48 lone 3 90 - 4 - HB3 GLU 101 - HE1 TRP 48 lone 3 100 - 3 - HB3 GLN 89 - HE1 TRP 48 lone 2 97 - 2 - HG3 PRO 35 - HE1 TRP 48 lone 0 65 - 1 - Peak 9344 from nnoeabs.peaks (1.61, 9.51, 130.48 ppm; 3.55 A): 1 out of 14 assignments used, quality = 0.94: HB2 LEU 70 + HE1 TRP 48 OK 94 99 - 94 - 9835=28, 3.1/9350=27...(25) HB2 LEU 55 - HE1 TRP 48 OK 26 99 - 27 - 3.1/9846=6, 9332/2.8=3...(11) HB ILE 11 - HE1 TRP 48 OK 20 95 - 22 - 2.9/9346=4, ~8746=3...(7) HB ILE 28 - HE1 TRP 48 OK 20 100 - 20 - 3.0/9340=3, 3.9/9307=2...(7) HG13 ILE 67 - HE1 TRP 48 OK 14 96 - 15 - 4.0/9342=3, 2232/9350=2...(5) HD2 LYS 31 - HE1 TRP 48 OK 13 99 - 13 - 3.0/9346=2, 9332/2.8=2...(4) HD3 LYS 31 - HE1 TRP 48 OK 13 99 - 13 - 3.0/9346=2, 9332/2.8=2...(4) HB2 ARG 66 - HE1 TRP 48 poor 10 85 - 12 - 9332/2.8=1, 2232/9350=1 HB3 PRO 43 - HE1 TRP 48 lone 8 82 - 10 - ~9324=2, ~9324=2, 2.3/9343=2 HB2 GLN 50 - HE1 TRP 48 lone 7 99 - 7 - 9332/2.8=1 HD2 LYS 58 - HE1 TRP 48 lone 5 100 - 5 - HB3 LYS 13 - HE1 TRP 48 lone 3 97 - 3 - HB2 ARG 44 - HE1 TRP 48 lone 2 100 - 2 - QB ALA 62 - HE1 TRP 48 lone 2 61 - 3 - Peak 9345 from nnoeabs.peaks (1.54, 9.51, 130.48 ppm; 3.23 A): 2 out of 14 assignments used, quality = 0.76: QB ALA 73 + HE1 TRP 48 OK 70 95 - 73 - 8501=28, 8478/2.6=23...(15) HG13 ILE 77 + HE1 TRP 48 OK 21 75 - 29 - ~8506=11, ~9324=6...(7) HG LEU 36 - HE1 TRP 48 lone 8 87 - 9 - ~9147=3, ~9148=3 HB3 LEU 109 - HE1 TRP 48 lone 8 98 - 8 - 4.2/9895=1, 3.0/9340=1 HG LEU 109 - HE1 TRP 48 lone 8 100 - 8 - 9323/2.6=1 HB3 LEU 83 - HE1 TRP 48 lone 7 96 - 7 - ~9324=2, ~9324=2, 9323/2.6=1 HG LEU 12 - HE1 TRP 48 lone 7 97 - 7 - 9323/2.6=1 HD2 LYS 88 - HE1 TRP 48 lone 4 91 - 4 - HD3 LYS 88 - HE1 TRP 48 lone 4 91 - 4 - HB3 LYS 84 - HE1 TRP 48 lone 4 87 - 4 - 9323/2.6=1 HB3 LYS 58 - HE1 TRP 48 lone 2 99 - 2 - QB ALA 62 - HE1 TRP 48 lone 1 70 - 2 - HG3 ARG 44 - HE1 TRP 48 lone 1 79 - 1 - HG2 ARG 44 - HE1 TRP 48 lone 1 75 - 1 - Peak 9346 from nnoeabs.peaks (1.42, 9.51, 130.48 ppm; 4.08 A): 2 out of 9 assignments used, quality = 0.97: HG LEU 70 + HE1 TRP 48 OK 95 98 - 97 - 2.1/9350=42, 2.9/9835=28...(25) HB3 LYS 52 + HE1 TRP 48 OK 43 92 - 47 - 9411/9350=9, 1.8/9349=5...(22) HG13 ILE 11 - HE1 TRP 48 OK 36 100 - 36 - ~8746=6, 5.0/9306=3...(15) QB ALA 47 - HE1 TRP 48 OK 26 98 - 27 - 5.0/9342=6, 3.6/9308=5...(9) HG2 LYS 31 - HE1 TRP 48 OK 18 99 - 18 - 3.0/9344=2, 3.0/9344=2...(10) HG LEU 17 - HE1 TRP 48 lone 7 73 - 9 - 10299/2.8=1 QB ALA 57 - HE1 TRP 48 lone 6 84 - 7 - 9533/8657=1 HB2 LYS 88 - HE1 TRP 48 lone 5 87 - 6 - QB ALA 3 - HE1 TRP 48 lone 1 77 - 1 - Peak 9347 from nnoeabs.peaks (0.97, 9.51, 130.48 ppm; 4.53 A): 4 out of 8 assignments used, quality = 0.94: QG2 THR 74 + HE1 TRP 48 OK 81 99 - 82 - 4.0/8657=28, 3.2/8502=22...(15) HG3 LYS 52 + HE1 TRP 48 OK 37 75 - 50 - 9414/9350=10, 2.9/9346=7...(16) QG1 VAL 76 + HE1 TRP 48 OK 32 77 - 41 - 9919=11, 3.2/8502=8...(15) HG13 ILE 28 + HE1 TRP 48 OK 25 95 - 26 - 3.9/9340=4, 3.0/9344=3...(7) HB2 LEU 15 - HE1 TRP 48 OK 14 97 - 15 - 3.1/9349=3, ~9330=2, ~9330=2 QG2 THR 37 - HE1 TRP 48 OK 13 84 - 15 - 2.1/9339=5, 9176/8657=1 QG1 VAL 25 - HE1 TRP 48 OK 13 100 - 13 - 8944/8501=1 QG1 VAL 14 - HE1 TRP 48 OK 11 88 - 12 - ~10773=1, 9906/8501=1 Peak 9348 from nnoeabs.peaks (0.78, 9.51, 130.48 ppm; 5.26 A): 4 out of 12 assignments used, quality = 0.98: QG2 VAL 69 + HE1 TRP 48 OK 74 100 - 75 - 4.2/9830=33...(17) HG2 LYS 52 + HE1 TRP 48 OK 66 99 - 67 - 9413/9350=18, 2.9/9346=8...(22) QD1 ILE 11 + HE1 TRP 48 OK 53 95 - 56 - 8746/2.6=12, 8935/9350=9...(17) HB3 LEU 55 + HE1 TRP 48 OK 52 97 - 54 - 3.1/9846=13, ~9330=6...(20) QD1 ILE 67 - HE1 TRP 48 OK 44 94 - 47 - 10468/9350=16...(14) QG2 ILE 28 - HE1 TRP 48 OK 41 100 - 41 - 3.2/9340=6, 4.1/9309=5...(12) QD2 LEU 36 - HE1 TRP 48 OK 38 100 - 38 - 9147/2.6=11, ~9148=7...(8) QD1 ILE 23 - HE1 TRP 48 OK 32 79 - 40 - 8746/2.6=12, 8935/9350=6...(12) QG2 ILE 23 - HE1 TRP 48 OK 29 92 - 32 - ~8746=8, ~9325=4...(8) QG1 VAL 29 - HE1 TRP 48 OK 29 75 - 39 - 9077/2.6=6, 3.2/9340=6...(13) QG2 ILE 90 - HE1 TRP 48 OK 24 100 - 24 - 2.1/9836=3, 3.2/9343=3...(8) QD2 LEU 109 - HE1 TRP 48 OK 18 79 - 23 - 2.1/9345=3, 3.1/9345=3...(9) Peak 9349 from nnoeabs.peaks (0.44, 9.51, 130.48 ppm; 3.84 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 70 + HE1 TRP 48 OK 91 95 - 96 - 2.1/9350=39, 3.1/9835=24...(23) QD1 LEU 55 + HE1 TRP 48 OK 46 99 - 46 - 9846=9, 8566/9350=7...(16) HB2 LYS 52 - HE1 TRP 48 OK 26 70 - 38 - 8332/9350=7, 1.8/9346=6...(15) QD2 LEU 51 - HE1 TRP 48 OK 21 61 - 33 - 9410/9350=10...(10) QD2 LEU 15 - HE1 TRP 48 OK 19 100 - 19 - 9330/2.8=3, 2236/9350=2...(8) HG3 LYS 98 - HE1 TRP 48 poor 9 65 - 14 - ~9336=2, 8495/8501=1, ~10148=1 Peak 9350 from nnoeabs.peaks (-0.13, 9.51, 130.48 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 70 + HE1 TRP 48 OK 94 100 - 94 - 9845=40, 3.1/9835=20...(25) Peak 9351 from nnoeabs.peaks (8.06, 7.57, 118.11 ppm; 4.09 A): 5 out of 5 assignments used, quality = 0.94: H GLN 50 + H GLN 49 OK 81 98 - 83 - 4.6=69, 1364/3.9=15...(8) H LYS 88 + H GLN 49 OK 29 96 - 30 - 1372/3.9=6, 1380/4.9=5...(9) H LYS 52 + H GLN 49 OK 26 77 - 34 - 9424/3.6=9, 6635/4.6=9...(8) H ASN 87 + H GLN 49 OK 24 73 - 33 - 7535/4.6=8, 7522=5...(13) H THR 8 + H GLN 49 OK 17 99 - 17 - 1364/3.9=3, 1372/3.9=3...(6) Peak 9352 from nnoeabs.peaks (7.29, 7.57, 118.11 ppm; 4.15 A): 6 out of 15 assignments used, quality = 0.82: HE3 TRP 48 + H GLN 49 OK 49 98 - 50 - 4.2/10817=15...(9) HE22 GLN 86 + H GLN 49 OK 33 98 - 34 - 1.7/7506=6, 9359/3.9=5...(11) HZ2 TRP 48 + H GLN 49 OK 16 68 - 24 - 6.5/10817=8, 5.0/11077=6...(5) QD PHE 99 + H GLN 49 OK 16 96 - 17 - 8316/3.0=2, 9359/3.9=2...(6) HE3 TRP 80 + H GLN 49 OK 15 96 - 16 - 11240/6.8=4, 11172/3.0=3...(6) HE3 TRP 60 + H GLN 49 OK 12 96 - 12 - 8645/3.6=2, 11077=2...(6) QE PHE 79 - H GLN 49 lone 8 91 - 9 - 9299/3.6=1, 8627/4.6=1...(4) H ASN 20 - H GLN 49 lone 8 84 - 9 - 5.0/9366=2, 4.6/9367=1...(5) HH2 TRP 60 - H GLN 49 lone 7 82 - 9 - 9299/3.6=1, 8316/3.0=1...(4) H PHE 99 - H GLN 49 lone 6 81 - 7 - 8316/3.0=3, 9359/3.9=2 QE PHE 10 - H GLN 49 lone 5 68 - 7 - 9357/3.9=1, 9359/3.9=1 HH2 TRP 42 - H GLN 49 lone 5 99 - 5 - HZ PHE 79 - H GLN 49 lone 4 65 - 6 - QE PHE 104 - H GLN 49 lone 3 84 - 3 - HZ PHE 10 - H GLN 49 lone 3 68 - 4 - Peak 9353 from nnoeabs.peaks (8.43, 7.57, 118.11 ppm; 4.41 A): 4 out of 6 assignments used, quality = 0.95: H TRP 48 + H GLN 49 OK 91 98 - 93 - 4.6=90, 4.0/10817=17...(7) H ASN 78 + H GLN 49 OK 23 84 - 27 - 3.6/10817=6, 9302/3.6=5...(10) H LEU 55 + H GLN 49 OK 15 96 - 16 - 9302/3.6=4, 6692/3.0=2...(6) H ASP 18 + H GLN 49 OK 13 84 - 15 - 9302/3.6=3, 9382/4.6=2...(7) H ALA 22 - H GLN 49 lone 2 77 - 3 - H ASP 82 - H GLN 49 lone 2 70 - 3 - Peak 9363 from nnoeabs.peaks (8.40, 6.75, 115.43 ppm; 4.55 A): 4 out of 5 assignments used, quality = 0.61: H ASP 53 + HE21 GLN 49 OK 34 98 - 34 - 9448/1.7=9, 4.8/9378=7...(9) H TRP 48 + HE21 GLN 49 OK 21 95 - 23 - 10816/1.7=6, 9353/6.8=5...(8) H ASP 18 + HE21 GLN 49 OK 14 100 - 13 - 9448/1.7=4, 6656/5.5=1...(6) H ALA 73 + HE21 GLN 49 OK 13 96 - 13 - 1560/8318=2, 1571/9436=2...(4) H VAL 103 - HE21 GLN 49 lone 3 88 - 4 - Peak 9365 from nnoeabs.peaks (2.79, 7.57, 118.11 ppm; 4.95 A): 1 out of 8 assignments used, quality = 1.00: HB2 TRP 48 + H GLN 49 OK 100 100 - 100 - 4.6=100 HE3 LYS 52 - H GLN 49 OK 33 98 - 34 - 8625/3.6=7, 10435/6.8=6...(9) HD2 ARG 66 - H GLN 49 OK 26 100 - 26 - 5.3/8608=5, 8625/3.6=4...(9) HE3 LYS 84 - H GLN 49 OK 11 100 - 11 - 8625/3.6=3, 8603/4.6=2...(5) HG2 GLN 81 - H GLN 49 lone 8 98 - 8 - 8625/3.6=1, 8603/4.6=1 HB2 ASN 108 - H GLN 49 lone 8 98 - 8 - 8625/3.6=2, 8603/4.6=2 HB2 PHE 10 - H GLN 49 lone 6 79 - 8 - 8625/3.6=1 HB3 ASN 108 - H GLN 49 lone 2 61 - 3 - Peak 9366 from nnoeabs.peaks (2.45, 7.57, 118.11 ppm; 4.72 A): 1 out of 8 assignments used, quality = 0.98: HG3 GLN 49 + H GLN 49 OK 98 100 - 98 - 4.9=90, 2.9/9356=21...(11) HE3 LYS 98 - H GLN 49 OK 23 100 - 23 - 1361/3.9=4, 1369/3.9=4...(8) HE2 LYS 98 - H GLN 49 OK 23 100 - 23 - 1361/3.9=4, 1369/3.9=3...(8) HG2 GLN 19 - H GLN 49 OK 22 87 - 26 - 1369/3.9=4, 1361/3.9=4...(11) HB2 ASP 65 - H GLN 49 OK 15 100 - 15 - 1361/3.9=3, 1369/3.9=2...(8) HB2 ASP 53 - H GLN 49 OK 12 77 - 16 - 6586/4.6=5, 1361/3.9=3...(5) HB3 ASN 20 - H GLN 49 OK 10 100 - 10 - 1369/3.9=2, 1361/3.9=2...(5) HE3 LYS 13 - H GLN 49 lone 6 70 - 8 - 6586/4.6=1, 1361/3.9=1 Peak 9367 from nnoeabs.peaks (2.25, 7.57, 118.11 ppm; 3.79 A): 1 out of 14 assignments used, quality = 0.94: * HB3 GLN 49 + H GLN 49 OK 94 100 - 94 - 3.9=88, 1.8/9356=19...(8) HB2 GLN 86 - H GLN 49 OK 32 96 - 34 - 1.8/3343=4, 3.0/3325=3...(14) HG2 GLN 86 - H GLN 49 OK 20 68 - 30 - 3.5/9352=4, 3352=3...(14) HB2 GLU 75 - H GLN 49 OK 18 92 - 19 - 1359/3.9=2, 1348/3.0=2...(10) HB3 GLU 75 - H GLN 49 OK 17 91 - 19 - 1359/3.9=2, 1348/3.0=2...(10) HB2 GLN 19 - H GLN 49 OK 15 98 - 16 - 3.0/9366=2, 1359/3.9=2...(7) HG3 GLU 54 - H GLN 49 OK 15 99 - 16 - 9461/3.0=3, ~9460=2...(4) HG3 GLU 94 - H GLN 49 OK 12 100 - 12 - 1.8/2615=2, ~1449=1...(4) HG2 GLN 89 - H GLN 49 lone 9 100 - 9 - 1359/3.9=1, 1375/4.9=1 HG3 GLN 89 - H GLN 49 lone 8 97 - 9 - 1359/3.9=1 HB3 GLN 72 - H GLN 49 lone 6 81 - 7 - HG2 GLN 96 - H GLN 49 lone 5 96 - 5 - HG2 GLU 101 - H GLN 49 lone 3 73 - 4 - HG3 GLU 101 - H GLN 49 lone 3 71 - 4 - Peak 9368 from nnoeabs.peaks (2.06, 7.57, 118.11 ppm; 4.02 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLN 49 + H GLN 49 OK 100 100 - 100 - 3.9=100 HG3 GLN 50 - H GLN 49 OK 29 96 - 30 - 1430/4.6=15, 1366/3.9=5...(7) HG2 PRO 35 - H GLN 49 OK 14 100 - 14 - 1366/3.9=3, 6583/4.6=2...(7) HG2 GLN 27 - H GLN 49 lone 8 97 - 8 - 1347/3.0=1, 1366/3.9=1 QE MET 92 - H GLN 49 lone 7 90 - 7 - 11027/4.9=2 HB2 TYR 39 - H GLN 49 lone 6 87 - 7 - 6593/4.6=2, 1347/3.0=1 HB2 GLU 63 - H GLN 49 lone 3 59 - 6 - HG3 GLU 110 - H GLN 49 lone 3 68 - 4 - Peak 9376 from nnoeabs.peaks (1.18, 6.75, 115.43 ppm; 3.96 A): 4 out of 9 assignments used, quality = 0.77: HD3 LYS 52 + HE21 GLN 49 OK 64 87 - 74 - 1.8/8318=25, 9436=20...(12) QD1 LEU 36 + HE21 GLN 49 OK 15 73 - 21 - 9377/1.7=5, ~1056=4...(6) HG2 LYS 88 + HE21 GLN 49 OK 15 96 - 15 - 9377/1.7=3, 3.0/9380=2...(7) HB2 LYS 98 + HE21 GLN 49 OK 10 68 - 15 - 9377/1.7=3, 5.2/6571=2...(4) HD2 LYS 84 - HE21 GLN 49 lone 8 93 - 9 - 3.0/10435=2, 9377/1.7=2...(4) HG2 LYS 84 - HE21 GLN 49 lone 7 87 - 8 - 3.8/10435=2, 1.8/9380=1...(4) HG2 LYS 13 - HE21 GLN 49 lone 7 71 - 9 - 9377/1.7=2, ~9377=1 HG3 LYS 13 - HE21 GLN 49 lone 7 71 - 9 - 9377/1.7=2, ~9377=1 HB2 LEU 12 - HE21 GLN 49 lone 6 100 - 6 - 9377/1.7=1 Peak 9377 from nnoeabs.peaks (1.18, 7.83, 115.43 ppm; 4.45 A): 6 out of 9 assignments used, quality = 0.90: HD3 LYS 52 + HE22 GLN 49 OK 74 92 - 80 - 9436/1.7=23, ~8318=21...(12) QD1 LEU 36 + HE22 GLN 49 OK 31 81 - 39 - 1064=7, 2.1/1056=6...(9) HG2 LYS 88 + HE22 GLN 49 OK 17 93 - 18 - 9376/1.7=5, 3.0/8970=3...(7) HB2 LYS 98 + HE22 GLN 49 OK 15 75 - 20 - 9376/1.7=3, 5.2/6578=2...(6) HG3 LYS 13 + HE22 GLN 49 OK 11 79 - 14 - 9376/1.7=2, ~9376=2, 3.9/6578=1 HG2 LYS 13 + HE22 GLN 49 OK 11 79 - 14 - 9376/1.7=2, ~9376=2, 3.9/6578=1 HD2 LYS 84 - HE22 GLN 49 poor 9 88 - 10 - 9376/1.7=3, ~10435=2...(6) HB2 LEU 12 - HE22 GLN 49 lone 8 100 - 8 - 9376/1.7=2, 3.1/8969=1 HG2 LYS 84 - HE22 GLN 49 lone 7 81 - 9 - 9376/1.7=2, ~9380=1...(5) Peak 9378 from nnoeabs.peaks (0.96, 6.75, 115.43 ppm; 6.00 A): 7 out of 8 assignments used, quality = 0.93: HG3 LYS 52 + HE21 GLN 49 OK 82 92 - 89 - 2.9/9436=29, 2.9/8318=29...(12) QG2 THR 74 + HE21 GLN 49 OK 20 100 - 20 - 4.2/9944=4, 2.1/11069=3...(5) QG1 VAL 25 + HE21 GLN 49 OK 16 96 - 16 - ~8970=3, ~8969=2...(4) HB2 LEU 15 + HE21 GLN 49 OK 15 100 - 15 - 375/9431=3, 1566/9436=2...(4) HG13 ILE 28 + HE21 GLN 49 OK 15 100 - 15 - 1.8/8318=2, ~8319=2...(4) QG1 VAL 76 + HE21 GLN 49 OK 13 93 - 14 - 10930/9436=2...(4) QG1 VAL 14 + HE21 GLN 49 OK 10 98 - 10 - 1566/9436=2, 1555/8318=2 QG2 THR 37 - HE21 GLN 49 poor 10 63 - 15 - 10427/5.5=3, 1075/1.7=2...(5) Peak 9379 from nnoeabs.peaks (3.58, 7.57, 118.11 ppm; 4.87 A): 1 out of 6 assignments used, quality = 1.00: HA TRP 48 + H GLN 49 OK 100 100 - 100 - 3.6=100 HA ILE 67 - H GLN 49 OK 36 93 - 39 - 2095=7, 3.0/2107=5...(11) HB3 TRP 60 - H GLN 49 OK 14 100 - 14 - 8604/4.6=3, 8622/4.6=3...(4) HA THR 74 - H GLN 49 poor 10 63 - 15 - 8604/4.6=4, 9294/4.6=3...(4) HA GLU 56 - H GLN 49 lone 6 63 - 10 - 9525/4.6=2, 9294/4.6=1 HA2 GLY 30 - H GLN 49 lone 4 75 - 6 - 8184/4.6=3 Peak 9380 from nnoeabs.peaks (1.40, 6.75, 115.43 ppm; 5.45 A): 3 out of 13 assignments used, quality = 0.93: HB3 LYS 52 + HE21 GLN 49 OK 86 100 - 86 - 3.4/8318=27, 3.4/9436=25...(15) HB2 LYS 88 + HE21 GLN 49 OK 31 100 - 31 - 3.0/9376=5, 9381/1.7=4...(10) QB ALA 47 + HE21 GLN 49 OK 22 75 - 29 - 3.6/9363=10, ~1337=3...(9) QB ALA 64 - HE21 GLN 49 OK 19 91 - 21 - 9694/1.7=9, ~6838=6...(5) HG3 LYS 84 - HE21 GLN 49 OK 17 91 - 18 - 3.8/10435=3, 2.9/9376=3...(6) HD3 LYS 84 - HE21 GLN 49 OK 16 85 - 19 - 3.0/10435=3, 1.8/9376=3...(8) HG LEU 70 - HE21 GLN 49 OK 12 75 - 16 - 2.1/9842=3, ~9488=2...(5) HG3 LYS 31 - HE21 GLN 49 OK 10 84 - 12 - 3.9/9441=2, 3.9/9441=2 HG13 ILE 11 - HE21 GLN 49 OK 10 84 - 12 - 10288/8318=2, 9381/1.7=1 HG2 LYS 31 - HE21 GLN 49 poor 10 82 - 12 - 3.9/9441=2, 3.9/9441=2...(4) HG LEU 17 - HE21 GLN 49 lone 8 98 - 8 - 9381/1.7=1 HD3 LYS 58 - HE21 GLN 49 poor 8 68 - 12 - 9381/1.7=2, ~8319=1, 3.0/8318=1 QB ALA 3 - HE21 GLN 49 lone 2 99 - 2 - Peak 9381 from nnoeabs.peaks (1.39, 7.83, 115.43 ppm; 5.59 A): 3 out of 13 assignments used, quality = 0.94: HB3 LYS 52 + HE22 GLN 49 OK 85 100 - 85 - ~8318=21, 3.4/8319=21...(13) QB ALA 64 + HE22 GLN 49 OK 40 95 - 42 - 9694=9, 2.9/6838=8...(13) HB2 LYS 88 + HE22 GLN 49 OK 29 100 - 29 - 9380/1.7=5, 1.8/8970=5...(7) QB ALA 47 - HE22 GLN 49 OK 19 68 - 28 - 3.6/10816=8, 2.1/1337=4...(9) HD3 LYS 84 - HE22 GLN 49 OK 16 91 - 18 - 9380/1.7=3, ~9376=3...(6) HG3 LYS 84 - HE22 GLN 49 OK 15 95 - 15 - 9380/1.7=3, 2.9/9377=2...(5) HD3 LYS 58 - HE22 GLN 49 OK 13 75 - 17 - 3.0/8319=2, 9380/1.7=1...(4) HG3 LYS 31 - HE22 GLN 49 OK 11 90 - 13 - 9380/1.7=2, 3.9/9437=1...(4) HG LEU 70 - HE22 GLN 49 OK 11 68 - 16 - ~9842=4, 2.1/9488=3...(5) HG13 ILE 11 - HE22 GLN 49 poor 10 77 - 12 - 9380/1.7=2, 10288/8319=1 HG2 LYS 31 - HE22 GLN 49 poor 8 75 - 11 - 9380/1.7=2, 3.9/9437=1...(4) HG LEU 17 - HE22 GLN 49 lone 8 99 - 8 - 9380/1.7=1 QB ALA 3 - HE22 GLN 49 lone 3 100 - 3 - Peak 9382 from nnoeabs.peaks (8.41, 8.05, 116.44 ppm; 5.00 A): 5 out of 6 assignments used, quality = 0.79: H ASP 53 + H GLN 50 OK 43 88 - 49 - 1398/3.0=18, 4.7/6635=16...(7) H TRP 48 + H GLN 50 OK 43 100 - 43 - 3.6/1340=18, 9353/4.6=15...(7) H ASP 18 + H GLN 50 OK 19 100 - 18 - 1398/3.0=5, 6658/4.6=3...(6) H ALA 73 + H GLN 50 OK 12 82 - 14 - 1398/3.0=3, 6632/4.6=3...(5) H LEU 55 + H GLN 50 OK 10 68 - 15 - 3.0/6589=3, 9353/4.6=2...(5) H VAL 103 - H GLN 50 lone 6 70 - 8 - 3.5/6581=2, 1398/3.0=2 Peak 9383 from nnoeabs.peaks (7.11, 8.05, 116.44 ppm; 4.92 A): 4 out of 5 assignments used, quality = 0.84: QD PHE 40 + H GLN 50 OK 58 99 - 59 - 10754/4.0=12, 9388/4.9=9...(14) H LYS 98 + H GLN 50 OK 36 100 - 36 - 10150/3.6=5, 9388/4.9=5...(13) HZ PHE 40 + H GLN 50 OK 28 85 - 33 - 10767/4.0=5, 9388/4.9=5...(11) HD2 HIS 59 + H GLN 50 OK 14 99 - 14 - 9388/4.9=3, 9387/4.9=3...(6) HH2 TRP 48 - H GLN 50 poor 9 61 - 14 - 2.5/6595=3, 10416/4.6=2...(8) Peak 9389 from nnoeabs.peaks (7.12, 6.37, 109.01 ppm; 4.32 A): 4 out of 5 assignments used, quality = 0.69: QD PHE 40 + HE21 GLN 50 OK 44 100 - 44 - 9390/1.7=15, 9388/3.5=9...(8) H LYS 98 + HE21 GLN 50 OK 25 99 - 25 - 9390/1.7=9, 9388/3.5=5...(8) HZ PHE 40 + HE21 GLN 50 OK 17 79 - 21 - 9390/1.7=6, 9388/3.5=5...(6) HD2 HIS 59 + HE21 GLN 50 OK 13 100 - 12 - 9390/1.7=5, 9388/3.5=3...(4) HD1 TRP 16 - HE21 GLN 50 lone 2 65 - 2 - Peak 9390 from nnoeabs.peaks (7.12, 7.35, 109.01 ppm; 4.64 A): 4 out of 5 assignments used, quality = 0.76: QD PHE 40 + HE22 GLN 50 OK 50 100 - 51 - 9389/1.7=19, 9388/3.5=11...(7) H LYS 98 + HE22 GLN 50 OK 29 99 - 29 - 9389/1.7=11, 9388/3.5=6...(8) HZ PHE 40 + HE22 GLN 50 OK 19 79 - 25 - 9389/1.7=7, 9388/3.5=6...(6) HD2 HIS 59 + HE22 GLN 50 OK 15 100 - 14 - 9389/1.7=6, 9388/3.5=3...(4) HD1 TRP 16 - HE22 GLN 50 lone 3 65 - 4 - 5.0/5542=1 Peak 9393 from nnoeabs.peaks (1.48, 6.37, 109.01 ppm; 3.42 A): 4 out of 10 assignments used, quality = 0.76: QB ALA 45 + HE21 GLN 50 OK 63 99 - 64 - 8296=43, 8297/1.7=20...(5) HD2 LYS 13 + HE21 GLN 50 OK 14 100 - 14 - 9394/1.7=4, 3.0/8537=3...(4) HD3 LYS 13 + HE21 GLN 50 OK 14 100 - 14 - 9394/1.7=4, 3.0/8537=3...(4) HG3 LYS 58 + HE21 GLN 50 OK 10 99 - 10 - 9394/1.7=3, 9391/3.5=2...(4) HB3 LEU 51 - HE21 GLN 50 lone 6 99 - 6 - 9394/1.7=2 HG2 PRO 43 - HE21 GLN 50 lone 5 100 - 5 - 9394/1.7=2 HB2 LEU 36 - HE21 GLN 50 lone 4 94 - 4 - 9394/1.7=1 HB2 LEU 109 - HE21 GLN 50 lone 2 100 - 2 - QB ALA 57 - HE21 GLN 50 lone 2 68 - 3 - HB ILE 77 - HE21 GLN 50 lone 2 96 - 2 - Peak 9394 from nnoeabs.peaks (1.48, 7.35, 109.01 ppm; 3.53 A): 4 out of 10 assignments used, quality = 0.75: QB ALA 45 + HE22 GLN 50 OK 62 99 - 63 - 8296/1.7=33, 8297=27...(6) HD2 LYS 13 + HE22 GLN 50 OK 13 100 - 13 - 9393/1.7=4, ~9393=3, ~8537=2 HD3 LYS 13 + HE22 GLN 50 OK 13 100 - 13 - 9393/1.7=4, ~9393=3, ~8537=2 HG3 LYS 58 + HE22 GLN 50 OK 11 99 - 11 - 9393/1.7=3, 9391/3.5=2...(5) HB3 LEU 51 - HE22 GLN 50 lone 6 99 - 6 - 9393/1.7=2, 9391/3.5=1 HG2 PRO 43 - HE22 GLN 50 lone 5 100 - 5 - 9393/1.7=2 HB2 LEU 36 - HE22 GLN 50 lone 4 94 - 4 - 9393/1.7=1 HB2 LEU 109 - HE22 GLN 50 lone 2 100 - 2 - HB ILE 77 - HE22 GLN 50 lone 2 96 - 2 - QB ALA 57 - HE22 GLN 50 lone 2 68 - 3 - Peak 9395 from nnoeabs.peaks (1.45, 8.05, 116.44 ppm; 4.30 A): 7 out of 14 assignments used, quality = 0.86: QB ALA 45 + H GLN 50 OK 42 96 - 44 - 8296/6.8=11, 9271/4.9=10...(7) QB ALA 47 + H GLN 50 OK 30 84 - 36 - 2.1/1340=17, 3.6/9382=7...(7) HB3 LEU 51 + H GLN 50 OK 29 75 - 39 - 4.0/6617=15, 4.2/6635=14...(6) HG3 LYS 58 + H GLN 50 OK 24 98 - 25 - 9564/3.0=4, ~9563=3...(8) HG13 ILE 11 + H GLN 50 OK 23 75 - 30 - 1.8/6591=9, ~1392=6...(8) HD2 LYS 13 + H GLN 50 OK 11 85 - 13 - 3.0/6586=2, ~1400=2...(7) HD3 LYS 13 + H GLN 50 OK 11 85 - 13 - 3.0/6586=2, ~1400=2...(7) HB2 LEU 109 - H GLN 50 lone 9 87 - 10 - 3.0/1340=3, 6627/4.6=1 HB2 LEU 36 - H GLN 50 lone 9 100 - 9 - ~9162=1, 9392/4.9=1...(4) HG2 LYS 31 - H GLN 50 poor 8 77 - 10 - 3.0/6590=2, 3.0/6590=2 QB ALA 57 - H GLN 50 lone 7 98 - 8 - 9537/3.0=2, ~6732=2 HG2 PRO 43 - H GLN 50 lone 7 82 - 9 - 9564/3.0=1, 2.3/6590=1 HB ILE 77 - H GLN 50 lone 6 99 - 6 - HG LEU 70 - H GLN 50 lone 5 84 - 7 - 2.9/6590=1 Peak 9397 from nnoeabs.peaks (0.77, 7.70, 120.84 ppm; 4.67 A): 3 out of 24 assignments used, quality = 0.95: QG2 VAL 69 + H LEU 51 OK 80 99 - 81 - 8455/2.9=17...(21) HG2 LYS 52 + H LEU 51 OK 56 85 - 66 - 4.9/6631=13, 9421/2.9=8...(21) QD1 ILE 11 + H LEU 51 OK 45 100 - 45 - 8907=8, 2.1/6620=7...(16) HB3 LEU 55 - H LEU 51 OK 35 100 - 36 - 1672/3.6=3, 3.1/10483=3...(13) QD1 ILE 23 - H LEU 51 OK 35 97 - 36 - 8907=7, 8144/4.6=6...(9) QD2 LEU 109 - H LEU 51 OK 28 97 - 29 - 3029/4.0=5, 9398/4.0=3...(11) QD2 LEU 36 - H LEU 51 OK 23 90 - 25 - 9401/4.6=3, 9162/3.6=2...(10) QD1 ILE 23 - H LYS 84 OK 22 44 - 49 - 8907=7, 8919/2.9=7...(16) QD1 ILE 67 - H LEU 51 OK 21 71 - 30 - 4.2/9404=6, 5.0/6887=4...(11) QG1 VAL 29 - H LEU 51 OK 21 96 - 21 - 9061/4.0=4, 11211/4.6=3...(7) QG2 ILE 28 - H LEU 51 OK 19 97 - 20 - 2.1/6619=2, 3.2/6615=2...(5) QG2 VAL 69 - H LYS 84 OK 15 46 - 32 - 8449/4.0=5, 2182=4...(12) QD2 LEU 109 - H LYS 84 OK 14 44 - 32 - 11180/4.0=7, 2.1/10740=4...(12) QG2 ILE 90 - H LEU 51 OK 14 98 - 14 - ~1449=2, ~10681=2 QG2 ILE 23 - H LEU 51 OK 13 68 - 20 - 3.3/8907=5, 9401/4.6=4...(6) QD1 ILE 11 - H LYS 84 OK 10 49 - 21 - 8907=3, 8919/2.9=3...(6) HG2 LYS 52 - H LYS 84 OK 10 36 - 28 - 3.8/9426=3, 4.9/6637=3...(16) QG2 ILE 23 - H LYS 84 poor 9 26 - 36 - 10570/4.9=7, 10569/4.9=5...(11) HB3 LEU 55 - H LYS 84 poor 6 49 - 13 - 1672/3.6=2, 3.1/9489=2...(5) QD2 LEU 36 - H LYS 84 poor 6 38 - 15 - 10570/4.9=3, 9162/3.6=3...(4) QD1 ILE 67 - H LYS 84 poor 5 28 - 17 - 10570/4.9=3, 9750/3.6=3...(5) QG2 ILE 90 - H LYS 84 poor 5 45 - 10 - 10569/4.9=1, 10570/4.9=1 QG2 ILE 28 - H LYS 84 lone 4 44 - 9 - QG1 VAL 29 - H LYS 84 lone 3 43 - 7 - Peak 9404 from nnoeabs.peaks (3.58, 7.70, 120.84 ppm; 4.63 A): 4 out of 12 assignments used, quality = 0.83: HA TRP 48 + H LEU 51 OK 66 100 - 66 - 9403/4.0=15, 9405/4.6=15...(11) HA ILE 67 + H LEU 51 OK 36 96 - 37 - 9424/4.6=8, 3.6/6905=6...(13) HA TRP 48 + H LYS 84 OK 12 48 - 25 - 9301=6, 9319/4.9=5...(6) HA THR 74 + H LEU 51 OK 10 71 - 14 - 9405/4.6=3, 3.0/6615=2...(5) HA2 GLY 30 - H LEU 51 poor 9 68 - 14 - 9403/4.0=4, 9405/4.6=3...(5) HA GLU 56 - H LEU 51 poor 7 71 - 10 - 9527/3.6=2, 9424/4.6=2 HB3 TRP 60 - H LEU 51 lone 7 100 - 7 - 9403/4.0=2, 9405/4.6=1 HA ILE 67 - H LYS 84 poor 5 44 - 11 - 3.6/6905=2, 3.0/6887=2 HA THR 74 - H LYS 84 poor 4 28 - 15 - ~7044=2, 2336/4.5=2...(6) HA GLU 56 - H LYS 84 lone 2 28 - 6 - 3.6/9535=2, 9527/3.6=2 HB3 TRP 60 - H LYS 84 lone 1 49 - 2 - HA2 GLY 30 - H LYS 84 lone 1 26 - 2 - Peak 9424 from nnoeabs.peaks (3.58, 8.09, 121.12 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.75: HA TRP 48 + H LYS 52 OK 58 100 - 59 - 9403/4.2=13...(15) HA ILE 67 + H LYS 52 OK 39 95 - 42 - 8463/8327=5, 9404/4.6=5...(16) HA GLU 56 - H LYS 52 poor 8 68 - 13 - ~6711=5, 8463/8327=2, 3.0/6059=1 HA THR 74 - H LYS 52 poor 8 68 - 12 - 8463/8327=2, 3.2/6648=2...(4) HB3 TRP 60 - H LYS 52 lone 6 100 - 6 - 9403/4.2=1 HA2 GLY 30 - H LYS 52 lone 5 71 - 8 - 9403/4.2=3, 9404/4.6=1 Peak 9448 from nnoeabs.peaks (7.83, 8.38, 117.91 ppm; 4.73 A): 6 out of 10 assignments used, quality = 0.74: HE22 GLN 49 + H ASP 53 OK 34 100 - 35 - 1.7/9363=16, 9381/4.7=6...(8) H ARG 66 + H ASP 53 OK 30 100 - 31 - 3.0/6656=7, 9725/4.7=6...(6) HE22 GLN 49 + H ASP 18 OK 15 91 - 16 - 1.7/9363=7, 2007/3.0=2...(4) H ALA 47 + H ASP 53 OK 13 77 - 17 - 6563/3.6=3, 4.6/6674=3...(6) H ARG 66 + H ASP 18 OK 13 92 - 14 - 3.6/490=3, 6855/3.0=3 H THR 37 + H ASP 18 OK 11 90 - 13 - 8268/3.6=5, 9195/4.9=1 H THR 37 - H ASP 53 lone 8 99 - 8 - 6452/4.8=2 H ALA 47 - H ASP 18 lone 6 66 - 9 - 7418/3.0=3, 4.6/6674=2 HD22 ASN 71 - H ASP 53 lone 5 61 - 7 - 5.7/6972=3, 4.4/10490=2 HD22 ASN 71 - H ASP 18 lone 2 51 - 3 - 5.7/6972=1 Peak 9451 from nnoeabs.peaks (1.94, 8.38, 117.91 ppm; 4.91 A): 10 out of 32 assignments used, quality = 0.90: HB3 LEU 70 + H ASP 53 OK 41 100 - 41 - 3.1/9843=12, 2.9/2202=7...(9) HB2 GLU 54 + H ASP 53 OK 33 99 - 34 - 4.0/6673=17, 4.6/6674=10...(5) HB2 GLU 56 + H ASP 53 OK 24 73 - 34 - ~1718=7, 1710/3.0=7...(10) HB VAL 69 + H ASP 53 OK 23 84 - 28 - 4.4/10479=6, 3.0/9789=5...(7) HB VAL 69 + H ASP 18 OK 17 72 - 23 - 3.0/9789=5, ~9800=3...(6) HB3 LEU 70 + H ASP 18 OK 14 92 - 15 - 3.1/9843=3, 4.0/10479=3...(4) HG13 ILE 90 + H ASP 53 OK 12 99 - 12 - 6685/4.6=3, 3.2/11154=2 HB2 GLU 54 + H ASP 18 OK 11 89 - 13 - 4.0/6673=3, 4.6/6674=2 HB3 GLN 19 + H ASP 18 OK 11 59 - 18 - 8847/3.9=6, 8847/3.9=6...(5) HB2 GLN 27 + H ASP 18 OK 10 67 - 15 - 3.0/6192=4, ~8854=2...(6) HB3 GLN 27 - H ASP 18 poor 9 62 - 15 - 3.0/6192=4, ~8854=2...(6) HB3 GLU 63 - H ASP 53 lone 8 100 - 8 - 3.0/6657=2 HB3 GLU 101 - H ASP 18 lone 8 92 - 8 - 1.8/6194=1, 10684/4.9=1 HB2 GLU 94 - H ASP 53 poor 7 70 - 10 - 6685/4.6=3, 3.9/6673=1 HB3 GLU 101 - H ASP 53 lone 6 100 - 6 - 6685/4.6=1 HG13 ILE 90 - H ASP 18 lone 6 90 - 6 - HB2 GLN 27 - H ASP 53 lone 5 79 - 6 - HB2 GLU 56 - H ASP 18 lone 5 62 - 8 - 1715/4.6=3, 1714/4.6=1 HB2 LYS 31 - H ASP 53 lone 5 71 - 6 - HB3 GLN 27 - H ASP 53 lone 4 73 - 6 - HB3 GLU 63 - H ASP 18 lone 4 92 - 5 - HG3 PRO 100 - H ASP 18 lone 4 85 - 5 - HG2 PRO 100 - H ASP 18 lone 4 85 - 5 - HB3 GLN 89 - H ASP 18 lone 4 90 - 4 - HG3 PRO 43 - H ASP 53 lone 4 92 - 4 - HG3 PRO 100 - H ASP 53 lone 4 96 - 4 - 6685/4.6=1 HG2 PRO 100 - H ASP 53 lone 4 96 - 4 - 6685/4.6=1 HB3 GLN 89 - H ASP 53 lone 3 99 - 3 - HB3 GLN 19 - H ASP 53 lone 3 70 - 4 - HB2 GLU 94 - H ASP 18 lone 2 59 - 4 - HB2 LYS 31 - H ASP 18 lone 2 60 - 4 - HG3 PRO 43 - H ASP 18 lone 2 80 - 2 - Peak 9452 from nnoeabs.peaks (7.09, 7.64, 120.64 ppm; 4.08 A): 3 out of 18 assignments used, quality = 0.61: HZ PHE 40 + H GLU 54 OK 34 100 - 34 - 9454/3.0=8, 10764/5.2=7...(6) QE PHE 40 + H GLU 54 OK 28 90 - 31 - 9454/3.0=8, 8337/5.2=6...(6) HE22 GLN 72 + H GLU 54 OK 17 82 - 20 - 9454/3.0=5, 1.7/9453=3...(7) HH2 TRP 48 - H LYS 84 lone 8 85 - 10 - 10824/6.2=1, 10823/5.1=1...(4) H LYS 98 - H LYS 84 poor 8 77 - 10 - 7246/2.9=2, 2.9/7451=1 QD PHE 40 - H GLU 54 poor 7 61 - 12 - ~9454=5, 8336/4.0=3, 2.5/10372=1 HH2 TRP 48 - H GLU 54 lone 7 99 - 7 - 9454/3.0=2 HZ PHE 40 - H LYS 84 lone 6 89 - 7 - 5.8/10372=1 H LYS 98 - H GLU 54 lone 6 92 - 6 - 10150/1447=1 QE PHE 40 - H LYS 84 lone 6 74 - 8 - 4.4/10372=2 QE PHE 99 - H GLU 54 lone 5 59 - 9 - 9454/3.0=2, 8337/5.2=1...(4) QD PHE 40 - H LYS 84 lone 5 49 - 9 - 2.5/10372=2 QE PHE 99 - H LYS 84 lone 4 47 - 9 - ~10734=1 HE22 GLN 72 - H LYS 84 lone 3 67 - 5 - HD21 ASN 68 - H LYS 84 lone 3 57 - 5 - HD21 ASN 68 - H GLU 54 lone 3 71 - 4 - HD2 HIS 59 - H GLU 54 lone 1 65 - 1 - HD2 HIS 59 - H LYS 84 lone 0 52 - 1 - Peak 9453 from nnoeabs.peaks (6.98, 7.64, 120.64 ppm; 4.25 A): 5 out of 14 assignments used, quality = 0.87: H ALA 57 + H GLU 54 OK 71 100 - 71 - 6730/3.0=26, 2.9/9532=16...(11) H LYS 58 + H GLU 54 OK 30 77 - 39 - 3.7/9532=14, 1621/3.0=7...(8) HE21 GLN 72 + H GLU 54 OK 18 88 - 20 - 1.7/9452=5, 1621/3.0=4...(6) H ALA 57 + H LYS 84 OK 15 89 - 17 - 2.9/9532=3, 4.5/6713=3...(5) HD22 ASN 108 + H LYS 84 OK 10 70 - 15 - 3.5/2985=4, 3.5/2992=3...(6) H LYS 58 - H LYS 84 poor 10 62 - 16 - 3.7/9532=3, 9561/3.6=3...(5) HD22 ASN 108 - H GLU 54 poor 10 85 - 11 - 1621/3.0=2, 7340=2...(5) H ILE 61 - H GLU 54 lone 8 99 - 8 - 6709/4.6=2, 1621/3.0=1 QE PHE 41 - H GLU 54 lone 6 98 - 6 - 10406/4.5=1 HE21 GLN 72 - H LYS 84 lone 4 73 - 6 - H ILE 61 - H LYS 84 lone 3 87 - 4 - HD2 HIS 7 - H GLU 54 lone 3 87 - 3 - QE PHE 41 - H LYS 84 lone 2 84 - 3 - HD2 HIS 7 - H LYS 84 lone 1 72 - 2 - Peak 9469 from nnoeabs.peaks (1.74, 7.64, 120.64 ppm; 4.57 A): 7 out of 16 assignments used, quality = 0.80: HB2 GLN 96 + H GLU 54 OK 32 97 - 33 - 2640/3.0=6, ~2650=5...(11) HG12 ILE 23 + H LYS 84 OK 29 80 - 36 - ~8919=4, 11175/4.2=4...(16) HG LEU 55 + H GLU 54 OK 24 100 - 24 - 4.8/6696=11, 2.1/9471=5...(4) HB ILE 23 + H LYS 84 OK 17 50 - 34 - 8930/4.9=6, ~8912=4...(15) HB3 ARG 66 + H GLU 54 OK 15 88 - 18 - 3.0/6677=4, 4.7/6690=4...(4) HG LEU 55 + H LYS 84 OK 13 88 - 15 - 4.8/6696=3, 2.1/9471=3...(4) HB2 GLN 96 + H LYS 84 OK 11 83 - 13 - 4.0/7201=3, 2642/3.6=2...(6) HB3 LEU 36 - H GLU 54 lone 10 99 - 10 - 6705/4.6=3, ~1622=1 HB3 ARG 66 - H LYS 84 poor 9 73 - 12 - 4.7/6690=2, 2042/3.6=2...(4) HG12 ILE 23 - H GLU 54 lone 8 95 - 9 - 1679/4.6=2 HB VAL 25 - H LYS 84 poor 7 62 - 11 - ~8953=2, 10073/4.9=1 HB VAL 25 - H GLU 54 lone 7 77 - 9 - ~8339=3 HB3 PRO 35 - H GLU 54 lone 6 93 - 6 - 6705/4.6=2, 3.0/6676=1 HB3 LEU 36 - H LYS 84 lone 5 86 - 6 - HB ILE 23 - H GLU 54 lone 4 63 - 6 - 6705/4.6=2 HB3 PRO 35 - H LYS 84 lone 4 78 - 4 - 998/3.6=1 Peak 9470 from nnoeabs.peaks (0.81, 7.64, 120.64 ppm; 3.83 A): 6 out of 36 assignments used, quality = 0.90: HB2 LYS 84 + H LYS 84 OK 67 72 - 94 - 4.0=87, 1.8/3227=15...(18) QG2 ILE 23 + H LYS 84 OK 27 85 - 32 - 8912/2.9=5, 10570/4.9=4...(13) QD1 LEU 109 + H LYS 84 OK 22 67 - 34 - 2.1/10739=12, 10740=10...(8) HG2 LYS 52 + H GLU 54 OK 22 91 - 24 - 4.8/6673=8, 4.9/6654=6...(4) HG2 LYS 52 + H LYS 84 OK 20 76 - 26 - 4.9/6654=7, 4.8/6673=3...(7) QG2 ILE 90 + H GLU 54 OK 16 71 - 22 - 3.2/6686=4, 3.2/6685=3...(10) QD1 LEU 12 - H LYS 84 OK 14 59 - 24 - ~8078=3, 3207/2.9=3...(10) QD1 LEU 17 - H LYS 84 OK 13 74 - 17 - 3207/2.9=2, ~10711=2...(8) QD2 LEU 17 - H LYS 84 OK 12 64 - 20 - 10711/2.9=3, 10213/5.1=2...(8) QD1 LEU 109 - H GLU 54 OK 12 82 - 15 - 10740=5, 2.1/10739=4 HG LEU 15 - H LYS 84 OK 12 67 - 18 - 2.1/9471=3, ~8830=2...(5) QD1 ILE 67 - H LYS 84 OK 11 84 - 14 - 9750/3.6=3, 10570/4.9=2...(4) QD1 ILE 67 - H GLU 54 OK 11 98 - 11 - 5.0/6690=3, 2132/6713=1 QD1 LEU 17 - H GLU 54 OK 10 90 - 12 - 4.9/6673=2, 8344/5.2=1...(5) QD2 LEU 17 - H GLU 54 poor 9 79 - 11 - 8344/5.2=2, 4.9/6673=2...(5) QG2 VAL 69 - H LYS 84 poor 8 54 - 16 - 8449/4.0=2, 2.1/2188=1...(4) QG2 VAL 25 - H GLU 54 poor 8 71 - 11 - ~8339=2, 8344/5.2=2...(4) QG2 ILE 11 - H GLU 54 poor 8 63 - 12 - 8344/5.2=2, 8346/5.2=2...(4) QG2 ILE 23 - H GLU 54 lone 7 99 - 8 - 11154/4.6=2 HB2 LYS 84 - H GLU 54 lone 7 87 - 8 - 3.0/3205=1, 1.8/3227=1 QD2 LEU 36 - H LYS 84 lone 7 72 - 10 - 9162/3.6=2, 10570/4.9=2 HG LEU 15 - H GLU 54 lone 7 82 - 8 - 11190/4.6=2, 2.1/9471=1 QG2 VAL 69 - H GLU 54 lone 6 68 - 9 - 6664/4.6=1 QG2 ILE 28 - H GLU 54 lone 6 73 - 8 - 11154/4.6=2, 4.0/6690=1, ~8339=1 QD2 LEU 36 - H GLU 54 lone 6 87 - 7 - 3.1/9469=1 QG2 ILE 90 - H LYS 84 poor 6 57 - 10 - 4.0/7460=1, 3.2/10687=1 QG2 VAL 6 - H GLU 54 lone 6 87 - 6 - 3.2/6681=1 QD1 LEU 12 - H GLU 54 lone 5 73 - 7 - QG2 VAL 102 - H LYS 84 lone 5 70 - 8 - 10711/2.9=1 QG1 VAL 6 - H GLU 54 lone 5 79 - 6 - 3.2/6681=1 QG2 VAL 102 - H GLU 54 lone 5 85 - 6 - QG2 VAL 25 - H LYS 84 lone 4 57 - 8 - ~8953=1 QG2 ILE 28 - H LYS 84 lone 4 59 - 7 - QG2 ILE 11 - H LYS 84 lone 4 50 - 8 - QG2 VAL 6 - H LYS 84 lone 2 72 - 3 - QG1 VAL 6 - H LYS 84 lone 2 64 - 3 - Peak 9471 from nnoeabs.peaks (0.45, 7.64, 120.64 ppm; 4.92 A): 11 out of 12 assignments used, quality = 0.94: QD1 LEU 55 + H GLU 54 OK 39 96 - 41 - 4.5/6696=13, 4.7/6713=12...(6) HB2 LYS 52 + H GLU 54 OK 30 84 - 36 - 4.7/6673=15, 4.0/6654=13...(6) QD2 LEU 15 + H LYS 84 OK 28 88 - 32 - 8099/2.9=4, ~8830=4...(15) HB2 LYS 52 + H LYS 84 OK 26 69 - 39 - 4.0/6654=14, 4.7/6673=5...(13) QD1 LEU 70 + H GLU 54 OK 20 85 - 23 - 6706/4.6=7, 10482/6654=2...(6) QD1 LEU 55 + H LYS 84 OK 19 81 - 24 - 4.7/6713=4, 4.5/6696=4...(7) QD2 LEU 51 + H GLU 54 OK 18 77 - 23 - 3.9/1447=10, 10421/4.6=6 HG3 LYS 98 + H LYS 84 OK 17 65 - 26 - ~2717=3, 2727/2.9=3...(12) QD2 LEU 51 + H LYS 84 OK 17 62 - 27 - 3.9/1447=7, 10424/2.9=4...(9) QD2 LEU 15 + H GLU 54 OK 14 100 - 14 - 6706/4.6=5, 6662/4.6=1...(4) QD1 LEU 70 + H LYS 84 OK 11 70 - 16 - 10482/6654=3, 9489=2 HG3 LYS 98 - H GLU 54 lone 7 81 - 9 - 6662/4.6=2, 4.9/9452=1 Peak 9505 from nnoeabs.peaks (0.86, 8.44, 116.32 ppm; 3.97 A): 12 out of 32 assignments used, quality = 0.85: HG LEU 15 + H LEU 55 OK 29 96 - 30 - 2.1/6706=7, 3.0/11188=3...(10) QG2 VAL 25 + H LEU 55 OK 20 99 - 20 - 8071/4.5=4, 2.1/9988=2...(7) QG2 ILE 11 + H LEU 55 OK 19 100 - 19 - 8735/4.6=2, 10683/4.6=2...(5) QD1 LEU 51 + H LEU 55 OK 17 100 - 17 - 8071/4.5=3, 3.9/6692=2...(6) QD1 LEU 109 + H ASN 78 OK 12 94 - 13 - 3042/4.7=3, 3037/4.5=2 QD1 LEU 51 + H ASN 78 OK 12 99 - 12 - 10909/3.6=4, 3.9/6692=1 QG1 VAL 69 + H LEU 55 OK 12 65 - 18 - 8451/4.5=5, 4.2/7119=2...(6) QD1 LEU 109 + H LEU 55 OK 11 96 - 12 - 10740/4.6=3 QD1 LEU 12 + H LEU 55 OK 11 99 - 11 - 8071/4.5=2, 10289/4.8=1 QG2 ILE 11 + H ASN 78 OK 10 98 - 11 - 8736/4.7=2, 2.9/6704=1 QD2 LEU 17 + H LEU 55 OK 10 98 - 11 - 4.9/6674=1, 2.1/11190=1...(4) QG1 VAL 103 + H ASN 78 OK 10 94 - 11 - 3.2/7114=2, ~2901=1...(4) HG LEU 15 - H ASN 78 poor 10 94 - 10 - 5.0/8820=3, 2.1/6706=2...(4) QD1 LEU 17 - H LEU 55 lone 9 92 - 10 - 4.9/6674=1, 11190=1, 10683/4.6=1 QG1 VAL 6 - H ASN 78 lone 9 95 - 9 - 3.2/6695=2, 2.1/57=1, 4.0/7119=1 QG2 VAL 6 - H ASN 78 lone 8 91 - 9 - 3.2/6695=2, 2.1/57=1, 4.0/7119=1 QG2 VAL 25 - H ASN 78 lone 7 97 - 8 - 2.1/9988=1 QG1 VAL 6 - H LEU 55 lone 7 98 - 7 - 3.2/6695=1 QG1 VAL 103 - H LEU 55 lone 7 96 - 7 - QD1 LEU 12 - H ASN 78 lone 7 97 - 7 - 10909/3.6=1 QG2 VAL 6 - H LEU 55 lone 7 94 - 7 - 3.2/6695=1 QG2 VAL 102 - H LEU 55 lone 7 95 - 7 - 10211/4.5=1 HB2 LYS 84 - H LEU 55 lone 6 94 - 7 - 4.0/6696=3 QG2 VAL 102 - H ASN 78 lone 6 92 - 7 - 2894/4.7=1, 4.3/7107=1 QD2 LEU 17 - H ASN 78 lone 6 95 - 6 - QG2 VAL 103 - H ASN 78 lone 5 57 - 9 - 3.2/7114=2, ~2901=1, 3.9/7107=1 QG1 VAL 69 - H ASN 78 lone 5 63 - 8 - 4.2/7119=1, 2193/4.6=1 HD2 LYS 98 - H LEU 55 lone 5 99 - 5 - QD1 LEU 17 - H ASN 78 lone 4 89 - 5 - QG2 VAL 103 - H LEU 55 lone 4 59 - 7 - HB2 LYS 84 - H ASN 78 lone 4 91 - 4 - 4.0/6696=1 HD2 LYS 98 - H ASN 78 lone 3 96 - 3 - Peak 9512 from nnoeabs.peaks (1.44, 8.54, 118.78 ppm; 3.87 A): 5 out of 26 assignments used, quality = 0.91: QB ALA 57 + H GLU 56 OK 69 100 - 69 - 9534=28, 2.9/6733=20...(12) HG LEU 70 + H GLU 56 OK 36 96 - 38 - 2.1/6720=10, 2228/4.7=7...(12) HG3 LYS 58 + H GLU 56 OK 33 87 - 38 - 5.0/9577=8, 4.0/6712=6...(11) HB2 LEU 36 + H GLU 56 OK 19 96 - 20 - 1.8/6719=4, 1030/4.6=3...(6) QB ALA 47 + H GLU 56 OK 17 96 - 18 - 9293/4.7=5, 9283/4.6=2...(4) HG2 PRO 43 - H GLU 56 OK 17 61 - 28 - 2.3/6722=4, 1.8/6723=3...(14) HG13 ILE 11 - H GLU 56 OK 16 92 - 18 - 8742=2, 3.2/8735=2...(5) HG13 ILE 11 - H SER 9 OK 16 47 - 35 - 1.8/8741=5, 3.2/8735=5...(13) HB ILE 77 - H GLU 56 OK 15 93 - 16 - 4.5/6715=4, 2437/4.6=2...(4) QB ALA 45 - H GLU 56 lone 7 84 - 9 - 1321=1 HD2 LYS 13 - H GLU 56 lone 6 65 - 9 - 3.8/273=2 HD3 LYS 13 - H GLU 56 lone 6 65 - 9 - 3.8/273=2 HG LEU 70 - H SER 9 poor 5 51 - 10 - 2222/4.6=3, 2.1/6720=1 HG2 LYS 31 - H GLU 56 lone 5 93 - 5 - QB ALA 47 - H SER 9 lone 4 51 - 9 - 9282/4.6=2 QB ALA 57 - H SER 9 lone 3 56 - 5 - 2.9/6733=1 HB2 LEU 109 - H GLU 56 lone 2 68 - 3 - HB2 LEU 36 - H SER 9 lone 2 50 - 5 - HG3 LYS 58 - H SER 9 lone 2 43 - 5 - 1794/4.2=1 QB ALA 45 - H SER 9 lone 2 41 - 4 - HG2 LYS 31 - H SER 9 lone 1 48 - 3 - HB ILE 77 - H SER 9 lone 1 48 - 2 - HD2 LYS 13 - H SER 9 lone 1 30 - 2 - HD3 LYS 13 - H SER 9 lone 1 30 - 2 - HB2 LEU 109 - H SER 9 lone 1 31 - 2 - HG2 PRO 43 - H SER 9 lone 0 28 - 2 - Peak 9535 from nnoeabs.peaks (7.66, 6.98, 118.03 ppm; 5.69 A): 7 out of 11 assignments used, quality = 0.94: H GLU 54 + H ALA 57 OK 81 92 - 89 - 3.0/6730=35, ~1744=27...(13) H LYS 84 + H ALA 57 OK 27 100 - 26 - 9532/2.9=5, 6713/4.5=4...(8) H GLU 94 + H ALA 57 OK 21 99 - 21 - 9532/2.9=5, 3.6/6730=3...(6) HE22 GLN 96 + H ALA 57 OK 19 95 - 20 - 5.4/6732=4, 6713/4.5=4...(5) H VAL 69 + H ALA 57 OK 15 84 - 18 - 6922/4.5=5, 4.0/9798=2...(6) QD PHE 79 + H ALA 57 OK 13 79 - 16 - 10840=3, 2.4/8517=2...(6) HD21 ASN 108 + H ALA 57 OK 13 96 - 13 - 9532/2.9=2, 6713/4.5=2...(5) H LEU 51 - H ALA 57 poor 7 61 - 11 - 3.6/6732=4, 9404/3.6=1 HE21 GLN 19 - H ALA 57 lone 5 84 - 6 - 3.5/6737=1 HD21 ASN 20 - H ALA 57 lone 4 88 - 5 - HE3 TRP 16 - H ALA 57 lone 4 88 - 4 - Peak 9538 from nnoeabs.peaks (1.57, 6.98, 118.03 ppm; 4.29 A): 8 out of 14 assignments used, quality = 0.94: HB3 LYS 58 + H ALA 57 OK 65 96 - 68 - 3.0/6729=17, 1.8/9540=10...(22) HB2 LEU 55 + H ALA 57 OK 34 65 - 52 - 4.6/6733=15, 4.0/6731=13...(9) QB ALA 62 + H ALA 57 OK 31 99 - 31 - 2.9/6807=5, 2.1/6739=5...(9) HG13 ILE 67 + H ALA 57 OK 25 77 - 33 - 3.0/6736=6, 5.1/6733=6...(8) HB2 ARG 66 + H ALA 57 OK 24 91 - 27 - 4.7/6733=7, 2.9/9539=3...(6) HG LEU 36 + H ALA 57 OK 17 100 - 17 - 6748/4.5=4, 3.0/6740=2, ~1059=1 HB3 LEU 83 + H ALA 57 OK 13 99 - 13 - 3.0/6732=3, 4.2/9535=2...(4) HG13 ILE 77 + H ALA 57 OK 11 100 - 11 - 3.0/6740=2 HB3 LYS 13 - H ALA 57 poor 10 73 - 13 - 4.6/6733=3, 1.8/9539=2...(4) HB3 LEU 109 - H ALA 57 lone 10 98 - 10 - 3.1/10741=3, 6748/4.5=1 HB2 LEU 70 - H ALA 57 poor 10 61 - 15 - 2204/3.6=2, 1.8/6735=2...(4) HG3 ARG 44 - H ALA 57 lone 7 100 - 7 - HG2 ARG 44 - H ALA 57 lone 7 100 - 7 - HG LEU 109 - H ALA 57 lone 6 71 - 9 - 2.1/10741=4 Peak 9539 from nnoeabs.peaks (1.28, 6.98, 118.03 ppm; 4.42 A): 4 out of 9 assignments used, quality = 0.93: HG2 LYS 58 + H ALA 57 OK 70 100 - 70 - 4.0/6729=14, 9543/2.9=14...(21) HB ILE 61 + H ALA 57 OK 60 98 - 61 - 9543/2.9=12, 1907=10...(17) HG12 ILE 67 + H ALA 57 OK 26 63 - 41 - 5.1/6733=7, 3.0/6736=7...(10) HG2 ARG 66 + H ALA 57 OK 24 100 - 25 - 2060/4.5=7, 9543/2.9=4...(8) HB2 LYS 13 - H ALA 57 OK 12 88 - 13 - 4.6/6733=3, 6749/4.5=2...(4) HG12 ILE 28 - H ALA 57 OK 11 96 - 11 - 9543/2.9=2, 767/4.5=2...(4) QB ALA 93 - H ALA 57 OK 10 82 - 12 - 2.1/6730=3, 3.6/9535=2...(4) HB3 LYS 98 - H ALA 57 lone 3 85 - 4 - HG3 LYS 88 - H ALA 57 lone 2 65 - 3 - Peak 9540 from nnoeabs.peaks (0.33, 6.98, 118.03 ppm; 4.90 A): 3 out of 5 assignments used, quality = 0.97: HB2 LYS 58 + H ALA 57 OK 73 94 - 78 - 3.0/6729=20, 6747/4.5=13...(24) QG2 ILE 61 + H ALA 57 OK 70 100 - 70 - 2.1/9539=12, 9544/2.9=11...(20) QD2 LEU 55 + H ALA 57 OK 64 100 - 64 - 4.7/6733=18, 4.5/6731=15...(16) QG2 VAL 76 - H ALA 57 OK 14 59 - 24 - 3.2/9923=5, 2.1/6736=4...(8) QG1 VAL 21 - H ALA 57 OK 13 87 - 14 - 4.3/6731=3, 9544/2.9=2 Peak 9545 from nnoeabs.peaks (0.09, 7.01, 118.78 ppm; 3.89 A): 2 out of 2 assignments used, quality = 0.83: QD1 ILE 61 + H LYS 58 OK 77 96 - 80 - 9547/3.7=15, 9546/3.0=14...(25) QD1 LEU 15 + H LYS 58 OK 29 73 - 40 - 9546/3.0=7, 9547/3.7=7...(10) Peak 9560 from nnoeabs.peaks (3.55, 7.01, 118.78 ppm; 4.30 A): 4 out of 8 assignments used, quality = 0.77: HA GLU 56 + H LYS 58 OK 50 100 - 50 - 3.0/9577=17, 1709=6...(14) HA ILE 67 + H LYS 58 OK 27 99 - 28 - 3.0/9577=8, 6734/4.5=4...(8) HB3 TRP 60 + H LYS 58 OK 23 87 - 26 - 3.9/9578=11, 5.3/9581=7...(7) HD2 PRO 43 + H LYS 58 OK 18 88 - 21 - 2.3/1793=4, 1198/5.0=3...(8) HA THR 74 - H LYS 58 lone 8 100 - 8 - 6734/4.5=2, 2338/3.7=1 HA PRO 43 - H LYS 58 poor 8 63 - 12 - 3.8/1793=3, 2.3/6751=3...(4) HA VAL 76 - H LYS 58 lone 7 73 - 10 - 9923/4.5=2, 3.2/10503=1...(4) HA TRP 48 - H LYS 58 lone 4 79 - 5 - Peak 9561 from nnoeabs.peaks (3.72, 7.01, 118.78 ppm; 4.12 A): 4 out of 8 assignments used, quality = 0.77: HA LEU 55 + H LYS 58 OK 61 98 - 63 - 9494=15, 3.6/9577=14...(16) HA GLN 50 + H LYS 58 OK 17 91 - 18 - 9563/5.0=3, 9565/5.5=3...(7) HA GLN 96 + H LYS 58 OK 16 87 - 18 - 9494=4, 6732/4.5=2...(6) HA LEU 83 + H LYS 58 OK 15 71 - 21 - 3.7/6752=3, 9565/5.5=3...(9) HD2 PRO 35 - H LYS 58 poor 10 87 - 11 - 6732/4.5=2, 9537/3.7=1 HB3 SER 38 - H LYS 58 lone 4 93 - 5 - HB2 SER 34 - H LYS 58 lone 2 92 - 2 - HD3 PRO 35 - H LYS 58 lone 1 73 - 1 - Peak 9577 from nnoeabs.peaks (8.56, 7.01, 118.78 ppm; 4.37 A): 3 out of 4 assignments used, quality = 0.83: H GLU 56 + H LYS 58 OK 70 97 - 72 - 9534/3.7=19, 6733/4.5=15...(17) H ILE 67 + H LYS 58 OK 34 93 - 37 - 9534/3.7=8, 6733/4.5=7...(11) H VAL 14 + H LYS 58 OK 15 96 - 15 - 9534/3.7=3, 6733/4.5=2...(5) H ILE 28 - H LYS 58 poor 8 57 - 15 - 9534/3.7=2, 6733/4.5=1...(6) Peak 9581 from nnoeabs.peaks (7.00, 10.44, 130.59 ppm; 4.67 A): 3 out of 6 assignments used, quality = 0.94: H LYS 58 + HE1 TRP 60 OK 84 100 - 85 - 3.0/9585=25...(18) H ILE 61 + HE1 TRP 60 OK 45 71 - 64 - 5.0/10456=20...(12) H ALA 57 + HE1 TRP 60 OK 24 82 - 30 - 6729/9585=4, 9578/2.6=4...(13) QD PHE 10 - HE1 TRP 60 OK 19 63 - 31 - 8241/10352=5, 2.2/9583=4...(11) QE PHE 41 - HE1 TRP 60 OK 14 61 - 22 - 2.2/9582=5, ~9579=3...(9) HE21 GLN 81 - HE1 TRP 60 lone 6 92 - 6 - 9578/2.6=1 Peak 9582 from nnoeabs.peaks (6.90, 10.44, 130.59 ppm; 4.54 A): 4 out of 7 assignments used, quality = 0.86: H TRP 60 + HE1 TRP 60 OK 60 93 - 65 - 7.3=24, 9579/2.6=18...(11) HH2 TRP 80 + HE1 TRP 60 OK 32 90 - 36 - 9579/2.6=8, 1889/5.3=5...(11) H ASP 65 + HE1 TRP 60 OK 31 95 - 33 - 10270=8, 9579/2.6=6...(12) QD PHE 41 + HE1 TRP 60 OK 22 100 - 22 - 9579/2.6=4, 2.5/9591=3...(10) H LEU 17 - HE1 TRP 60 lone 4 87 - 5 - HZ PHE 99 - HE1 TRP 60 lone 3 70 - 5 - 3.8/9583=1 HE22 GLN 19 - HE1 TRP 60 lone 1 61 - 2 - Peak 9583 from nnoeabs.peaks (7.28, 10.44, 130.59 ppm; 3.69 A): 4 out of 13 assignments used, quality = 0.85: HH2 TRP 60 + HE1 TRP 60 OK 58 93 - 63 - 5.0=41, ~11082=10...(12) HE3 TRP 60 + HE1 TRP 60 OK 50 88 - 57 - 5.3=33, 5649/2.6=7...(11) QE PHE 10 + HE1 TRP 60 OK 16 82 - 19 - 5661/2.8=3...(7) QE PHE 104 + HE1 TRP 60 OK 11 70 - 16 - 5723/2.6=2, 1894/5.3=2...(9) HE3 TRP 80 - HE1 TRP 60 poor 10 87 - 11 - 4.3/9582=3, 2.5/8644=3...(5) H PHE 99 - HE1 TRP 60 lone 8 92 - 8 - 5661/2.8=1, 4.2/9598=1 HE3 TRP 48 - HE1 TRP 60 lone 8 100 - 8 - 4.7/9593=1 QD PHE 99 - HE1 TRP 60 lone 6 87 - 7 - 2.7/9591=1 HH2 TRP 42 - HE1 TRP 60 lone 4 100 - 4 - QE PHE 79 - HE1 TRP 60 lone 3 79 - 4 - HE22 GLN 86 - HE1 TRP 60 lone 3 100 - 3 - HZ PHE 79 - HE1 TRP 60 lone 2 81 - 3 - H ASN 20 - HE1 TRP 60 lone 2 70 - 3 - Peak 9585 from nnoeabs.peaks (4.09, 10.44, 130.59 ppm; 4.44 A): 2 out of 5 assignments used, quality = 0.87: HA LYS 58 + HE1 TRP 60 OK 85 99 - 86 - 10754=22, 3.0/10755=19...(21) HB THR 8 + HE1 TRP 60 OK 13 96 - 14 - 8021/5.0=3, 8021/5.9=3...(4) HA VAL 6 - HE1 TRP 60 lone 8 100 - 8 - 1816/10758=1, 1761/10755=1 HA ASP 53 - HE1 TRP 60 lone 7 100 - 7 - 1816/10758=1, 1761/10755=1 HA GLU 110 - HE1 TRP 60 lone 4 77 - 6 - 1816/10758=1 Peak 9591 from nnoeabs.peaks (3.00, 10.44, 130.59 ppm; 4.55 A): 2 out of 8 assignments used, quality = 0.96: HE3 LYS 58 + HE1 TRP 60 OK 90 100 - 91 - 3.0/10758=25...(23) HB2 TRP 60 + HE1 TRP 60 OK 61 71 - 85 - 5.3=64, 4.0/10270=16...(10) HB3 PHE 41 - HE1 TRP 60 OK 16 79 - 21 - 2.5/9582=5, ~9579=2...(8) HB2 ASN 68 - HE1 TRP 60 OK 13 100 - 13 - 8242/10352=2, ~5639=1, ~5639=1 HB3 ASN 68 - HE1 TRP 60 OK 13 100 - 13 - 8242/10352=2, ~5639=1, ~5639=1 HB2 PHE 99 - HE1 TRP 60 poor 10 90 - 11 - 3.3/9583=2, 2.7/9583=1 HD3 ARG 44 - HE1 TRP 60 poor 8 79 - 10 - 1824/10758=1 HD2 ARG 44 - HE1 TRP 60 lone 8 77 - 10 - Peak 9592 from nnoeabs.peaks (2.87, 10.44, 130.59 ppm; 5.48 A): 1 out of 7 assignments used, quality = 0.97: HE2 LYS 58 + HE1 TRP 60 OK 97 99 - 98 - 3.0/10758=36, 10759=34...(26) HE2 LYS 88 - HE1 TRP 60 OK 34 99 - 34 - 10759=7, 1.8/10759=6...(13) HE3 LYS 88 - HE1 TRP 60 OK 33 98 - 34 - 10759=7, 1.8/10759=6...(13) HD3 ARG 66 - HE1 TRP 60 OK 24 71 - 33 - 3.4/10756=5, 2.8/9597=5...(8) HB2 ASN 78 - HE1 TRP 60 lone 4 81 - 5 - HB2 ASN 85 - HE1 TRP 60 lone 4 81 - 5 - ~3322=1 HB3 ASN 78 - HE1 TRP 60 lone 3 75 - 5 - Peak 9593 from nnoeabs.peaks (3.57, 10.44, 130.59 ppm; 5.73 A): 1 out of 5 assignments used, quality = 1.00: HB3 TRP 60 + HE1 TRP 60 OK 100 100 - 100 - 5.3=100 HA ILE 67 - HE1 TRP 60 OK 32 99 - 33 - 5641/2.6=6, 1882/5.3=5...(9) HA TRP 48 - HE1 TRP 60 OK 22 99 - 22 - 5641/2.6=5, 1882/5.3=3...(8) HA GLU 56 - HE1 TRP 60 OK 16 81 - 20 - 3.6/9581=5, 5641/2.6=3...(5) HA THR 74 - HE1 TRP 60 lone 7 81 - 9 - 5641/2.6=1, 9589/5.9=1 Peak 9594 from nnoeabs.peaks (1.60, 10.44, 130.59 ppm; 3.91 A): 4 out of 18 assignments used, quality = 0.94: HD2 LYS 58 + HE1 TRP 60 OK 80 94 - 85 - 1.8/10758=19...(25) HG LEU 36 + HE1 TRP 60 OK 46 63 - 72 - 2.1/10352=28, ~8239=11...(17) HB3 LYS 13 + HE1 TRP 60 OK 27 100 - 27 - 3.0/9598=4, 3.0/9598=4...(8) HB2 LEU 55 + HE1 TRP 60 OK 25 100 - 25 - 3.1/9600=4, 1.8/9599=3...(9) HD3 LYS 31 - HE1 TRP 60 OK 25 91 - 28 - 1.8/10757=4, 10757=4...(10) HD2 LYS 31 - HE1 TRP 60 OK 25 91 - 28 - 1.8/10757=4, 10757=4...(10) HG13 ILE 67 - HE1 TRP 60 OK 22 100 - 22 - 2.1/9599=3, 10757=3...(7) HB2 ARG 66 - HE1 TRP 60 OK 20 97 - 21 - 2.9/9598=3, 2.9/9597=3...(6) QB ALA 62 - HE1 TRP 60 OK 14 82 - 17 - 9651/6.4=2, 9647/5.0=2...(9) HB ILE 28 - HE1 TRP 60 OK 12 95 - 12 - 2.1/9599=2, 3.0/9597=1...(6) HB2 ARG 44 - HE1 TRP 60 lone 7 94 - 7 - HB2 LEU 70 - HE1 TRP 60 lone 7 100 - 7 - HG2 ARG 44 - HE1 TRP 60 lone 6 77 - 8 - HG3 ARG 44 - HE1 TRP 60 lone 6 73 - 8 - HB3 PRO 43 - HE1 TRP 60 lone 6 61 - 9 - 2.3/11091=2, ~9248=1 HB2 GLN 50 - HE1 TRP 60 lone 5 90 - 6 - HB ILE 11 - HE1 TRP 60 lone 5 81 - 6 - 8757/10352=1 HG13 ILE 77 - HE1 TRP 60 lone 4 77 - 6 - Peak 9595 from nnoeabs.peaks (1.47, 10.44, 130.59 ppm; 4.04 A): 2 out of 10 assignments used, quality = 0.95: HG3 LYS 58 + HE1 TRP 60 OK 85 100 - 86 - 3.0/10758=19...(24) HB2 LEU 36 + HE1 TRP 60 OK 65 96 - 68 - 3.1/10352=25, 3.1/9599=8...(19) HD2 LYS 13 - HE1 TRP 60 OK 27 100 - 28 - 3.0/9598=5, 3.0/9598=5...(10) HD3 LYS 13 - HE1 TRP 60 OK 27 100 - 28 - 3.0/9598=5, 3.0/9598=5...(10) QB ALA 57 - HE1 TRP 60 OK 26 73 - 35 - 4.4/9585=14, 3.7/9581=9...(8) HG2 PRO 43 - HE1 TRP 60 OK 16 100 - 16 - 11091=2, ~9248=2...(6) HB ILE 77 - HE1 TRP 60 lone 8 98 - 8 - 3.0/10756=1 HB2 LEU 109 - HE1 TRP 60 lone 8 100 - 7 - HB3 LEU 51 - HE1 TRP 60 lone 6 99 - 6 - QB ALA 45 - HE1 TRP 60 lone 5 100 - 5 - Peak 9596 from nnoeabs.peaks (1.36, 10.44, 130.59 ppm; 4.20 A): 2 out of 11 assignments used, quality = 0.94: HD3 LYS 58 + HE1 TRP 60 OK 92 100 - 92 - 10758=24, 3.6/10755=15...(29) HG3 LYS 31 + HE1 TRP 60 OK 25 98 - 26 - 3.0/10757=4, 3.0/10757=4...(9) QB ALA 64 - HE1 TRP 60 OK 18 95 - 19 - 3.6/10270=5, 10779/2.6=2...(6) HG LEU 83 - HE1 TRP 60 OK 15 100 - 15 - 9605/2.8=2, ~10588=2...(5) HB3 LYS 52 - HE1 TRP 60 OK 12 63 - 18 - 3.4/9598=3, 2.9/9599=3...(7) HB2 LYS 88 - HE1 TRP 60 OK 11 71 - 15 - 4.8/9592=3, 4.8/9592=2...(4) HG LEU 17 - HE1 TRP 60 lone 9 85 - 10 - ~10829=1, ~11239=1, 10779/2.6=1 HG3 LYS 84 - HE1 TRP 60 lone 8 95 - 9 - HD3 LYS 84 - HE1 TRP 60 lone 8 98 - 8 - HG3 LYS 88 - HE1 TRP 60 poor 7 63 - 12 - 3.8/9592=3, 3.8/9592=3 QB ALA 3 - HE1 TRP 60 lone 1 82 - 2 - Peak 9597 from nnoeabs.peaks (1.29, 10.44, 130.59 ppm; 4.48 A): 2 out of 8 assignments used, quality = 0.96: HG2 LYS 58 + HE1 TRP 60 OK 89 98 - 90 - 3.0/10758=24...(23) HB ILE 61 + HE1 TRP 60 OK 69 92 - 75 - 3.2/9601=26, 2.1/9600=15...(18) HB2 LYS 13 - HE1 TRP 60 OK 32 96 - 34 - 3.0/9598=5, 3.0/9598=5...(10) HG2 ARG 66 - HE1 TRP 60 OK 31 100 - 31 - 1.8/9598=4, 2.9/10756=4...(11) HG12 ILE 28 - HE1 TRP 60 OK 15 88 - 17 - ~10686=2, 3.2/9599=2...(7) HB3 LYS 98 - HE1 TRP 60 OK 15 95 - 15 - 1.8/9598=3, ~9606=2...(5) HG3 LYS 88 - HE1 TRP 60 OK 12 81 - 15 - 3.8/9592=4, 3.8/9592=3 QB ALA 93 - HE1 TRP 60 lone 2 93 - 2 - Peak 9598 from nnoeabs.peaks (1.16, 10.44, 130.59 ppm; 3.86 A): 6 out of 9 assignments used, quality = 0.94: QD1 LEU 36 + HE1 TRP 60 OK 81 100 - 81 - 10352=31, 8239/2.8=20...(23) HG3 LYS 13 + HE1 TRP 60 OK 29 100 - 29 - 9606/2.8=4, 3.0/9597=3...(12) HG2 LYS 13 + HE1 TRP 60 OK 29 100 - 29 - 9606/2.8=4, 3.0/9597=3...(12) HD3 LYS 52 + HE1 TRP 60 OK 19 100 - 19 - 9606/2.8=3, 2.9/9599=2...(6) HG3 ARG 66 + HE1 TRP 60 OK 19 88 - 22 - 1.8/9597=3, 9606/2.8=3...(7) HB2 LYS 98 + HE1 TRP 60 OK 12 99 - 12 - 9606/2.8=3, 9587/5.0=2 HB VAL 14 - HE1 TRP 60 lone 5 73 - 6 - ~8818=1, ~11227=1 HB2 LEU 12 - HE1 TRP 60 lone 3 84 - 4 - QG2 THR 5 - HE1 TRP 60 lone 1 91 - 1 - Peak 9599 from nnoeabs.peaks (0.79, 10.44, 130.59 ppm; 4.66 A): 3 out of 12 assignments used, quality = 0.94: QD2 LEU 36 + HE1 TRP 60 OK 88 100 - 88 - 2.1/10352=38...(25) QD1 ILE 67 + HE1 TRP 60 OK 32 99 - 32 - 2.1/10757=4, 4.2/9593=4...(13) HB3 LEU 55 + HE1 TRP 60 OK 32 90 - 35 - 3.1/9600=5, 9607/2.8=4...(15) HG2 LYS 52 - HE1 TRP 60 OK 27 100 - 27 - 2.9/9598=4, 9607/2.8=4...(11) QG2 ILE 28 - HE1 TRP 60 OK 19 99 - 19 - 9607/2.8=3, ~10686=2...(8) QG2 VAL 69 - HE1 TRP 60 OK 12 98 - 13 - 10473/10352=2...(3) QG2 ILE 23 - HE1 TRP 60 lone 10 98 - 10 - 9607/2.8=1, 1062/10352=1 QG2 ILE 90 - HE1 TRP 60 lone 9 99 - 9 - ~10686=2, 9607/2.8=2 QD1 ILE 11 - HE1 TRP 60 lone 8 85 - 9 - 9607/2.8=1 QD2 LEU 109 - HE1 TRP 60 lone 5 63 - 8 - 3.1/9595=1 QD1 ILE 23 - HE1 TRP 60 lone 5 63 - 8 - QG1 VAL 29 - HE1 TRP 60 lone 3 59 - 5 - Peak 9600 from nnoeabs.peaks (0.37, 10.44, 130.59 ppm; 4.12 A): 3 out of 3 assignments used, quality = 0.93: HB2 LYS 58 + HE1 TRP 60 OK 78 96 - 81 - 3.0/9585=20...(17) QG2 ILE 61 + HE1 TRP 60 OK 58 79 - 74 - 3.3/9601=22, ~9603=9...(25) QD2 LEU 55 + HE1 TRP 60 OK 21 65 - 32 - 8351/9601=5, 3.1/9599=3...(14) Peak 9601 from nnoeabs.peaks (0.09, 10.44, 130.59 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.82: QD1 ILE 61 + HE1 TRP 60 OK 77 100 - 77 - 10456=20, 9640/2.8=15...(23) QD1 LEU 15 + HE1 TRP 60 OK 24 88 - 27 - 9603/2.6=5, 9608/2.8=4...(11) QB ALA 22 - HE1 TRP 60 lone 5 73 - 6 - 9603/2.6=1 Peak 9618 from nnoeabs.peaks (1.56, 6.97, 123.95 ppm; 3.98 A): 3 out of 14 assignments used, quality = 0.94: QB ALA 62 + H ILE 61 OK 79 99 - 80 - 8389/2.9=26, 2.9/6805=23...(16) HB3 LYS 58 + H ILE 61 OK 61 98 - 62 - 1.8/6801=13, 3.0/6800=10...(19) HB2 ARG 66 + H ILE 61 OK 27 87 - 31 - 8368/2.9=5, 8371/4.0=5...(10) HG LEU 36 - H ILE 61 OK 19 100 - 19 - 8371/4.0=4, 8377/5.0=3...(5) HB2 LEU 55 - H ILE 61 OK 17 59 - 28 - 3.1/6801=6, 1668/4.0=4...(10) HG13 ILE 67 - H ILE 61 OK 11 71 - 15 - 4.0/6793=3, 1.8/6800=2...(6) HB3 LEU 83 - H ILE 61 lone 8 99 - 8 - HG3 ARG 44 - H ILE 61 lone 8 100 - 8 - HG2 ARG 44 - H ILE 61 lone 8 99 - 8 - HG13 ILE 77 - H ILE 61 lone 7 99 - 7 - HB3 LEU 109 - H ILE 61 lone 5 99 - 5 - 3.1/10741=1 HB3 LYS 13 - H ILE 61 lone 5 68 - 7 - HG LEU 109 - H ILE 61 lone 3 77 - 4 - 2.1/10741=2 HG LEU 12 - H ILE 61 lone 1 63 - 1 - Peak 9628 from nnoeabs.peaks (4.21, 6.97, 123.95 ppm; 4.22 A): 3 out of 10 assignments used, quality = 0.83: HA ALA 62 + H ILE 61 OK 64 87 - 74 - 3.0/6805=26, ~8389=17...(10) HA HIS 59 + H ILE 61 OK 46 100 - 46 - 10443=23, 3.6/6790=14...(7) HA GLN 72 + H ILE 61 OK 11 73 - 15 - 9633/2.9=2, 2277=2...(7) HB THR 74 - H ILE 61 lone 4 95 - 4 - HA ALA 47 - H ILE 61 lone 2 94 - 2 - HB THR 5 - H ILE 61 lone 2 91 - 2 - HA VAL 29 - H ILE 61 lone 2 85 - 2 - HA VAL 102 - H ILE 61 lone 2 73 - 2 - HA SER 38 - H ILE 61 lone 1 77 - 2 - HA3 GLY 106 - H ILE 61 lone 1 87 - 1 - Peak 9642 from nnoeabs.peaks (6.90, 9.34, 132.16 ppm; 4.63 A): 4 out of 8 assignments used, quality = 0.93: H ASP 65 + H ALA 62 OK 69 93 - 74 - 9699=28, 8386/2.9=22...(10) H TRP 60 + H ALA 62 OK 58 91 - 64 - 4.6/6805=21, 9699=18...(11) QD PHE 41 + H ALA 62 OK 34 100 - 33 - 2.2/10405=7, 8382/4.3=6...(11) HH2 TRP 80 + H ALA 62 OK 22 87 - 25 - 6790/4.6=4, 2.4/9644=4...(8) HZ3 TRP 48 - H ALA 62 lone 4 59 - 7 - 2.5/9644=2, 4.3/9643=2...(4) HZ PHE 99 - H ALA 62 lone 3 73 - 5 - 3.8/9643=2 H LEU 17 - H ALA 62 lone 3 90 - 3 - HE22 GLN 19 - H ALA 62 lone 1 65 - 2 - Peak 9643 from nnoeabs.peaks (7.33, 9.34, 132.16 ppm; 4.62 A): 5 out of 12 assignments used, quality = 0.72: HZ PHE 10 + H ALA 62 OK 38 100 - 38 - 10798/4.3=11...(9) HE3 TRP 60 + H ALA 62 OK 34 85 - 40 - 5.4/9699=8, 9634/3.6=8...(10) HE3 TRP 80 + H ALA 62 OK 14 87 - 17 - 2.5/9644=4, 4.3/9642=3...(6) QD PHE 99 + H ALA 62 OK 11 87 - 13 - 9634/3.6=2, 11038/4.3=2...(5) HZ2 TRP 48 + H ALA 62 OK 11 100 - 11 - 11038/4.3=2, 9634/3.6=2...(4) HE22 GLN 81 - H ALA 62 lone 9 99 - 9 - 4.6/9653=2, 11038/4.3=2...(4) QE PHE 104 - H ALA 62 lone 9 97 - 9 - 6795/4.6=2, 9634/3.6=2 QE PHE 79 - H ALA 62 lone 9 93 - 9 - 2.2/9644=2, 9634/3.6=2...(4) H ASN 20 - H ALA 62 lone 6 97 - 6 - 4.1/9654=1 HZ3 TRP 42 - H ALA 62 lone 4 99 - 4 - HE22 GLN 50 - H ALA 62 lone 2 84 - 2 - HH2 TRP 16 - H ALA 62 lone 1 75 - 2 - Peak 9644 from nnoeabs.peaks (7.24, 9.34, 132.16 ppm; 5.08 A): 7 out of 10 assignments used, quality = 0.87: QE PHE 10 + H ALA 62 OK 43 99 - 44 - 2.2/9643=11, 8383/4.3=11...(8) HZ3 TRP 60 + H ALA 62 OK 38 92 - 42 - 11085/3.6=10, 2.5/9643=9...(9) HH2 TRP 60 + H ALA 62 OK 35 94 - 37 - 8383/4.3=10, 4.3/9643=7...(6) HZ3 TRP 80 + H ALA 62 OK 21 87 - 24 - 2.4/9642=5, 9635/3.6=4...(8) H PHE 99 + H ALA 62 OK 13 95 - 14 - 8383/4.3=2, 4.5/9643=2...(5) HE3 TRP 48 + H ALA 62 OK 11 73 - 15 - 9297/3.6=4, 8383/4.3=3...(6) HZ PHE 79 + H ALA 62 OK 10 99 - 10 - 2.2/9643=3, 9635/3.6=2...(4) HH2 TRP 42 - H ALA 62 lone 3 65 - 5 - 2.4/9643=1 HE22 GLN 86 - H ALA 62 lone 3 73 - 4 - HD21 ASN 85 - H ALA 62 lone 2 77 - 3 - Peak 9653 from nnoeabs.peaks (2.67, 9.34, 132.16 ppm; 4.68 A): 5 out of 8 assignments used, quality = 0.86: HB3 ASP 65 + H ALA 62 OK 66 98 - 68 - 8390/2.9=20, 1.8/9654=18...(10) HB2 PHE 40 + H ALA 62 OK 24 100 - 23 - 8390/2.9=6, 8373/4.3=4...(9) HB3 PHE 10 + H ALA 62 OK 23 100 - 24 - 8373/4.3=8, 4.4/9644=5...(5) HG3 GLN 72 + H ALA 62 OK 19 73 - 25 - 8390/2.9=5, 2313/3.0=4...(10) HB3 GLN 81 + H ALA 62 OK 12 65 - 18 - 8373/4.3=3, 8390/2.9=3...(9) HB2 ASP 82 - H ALA 62 lone 6 98 - 6 - 8390/2.9=1 HE2 LYS 84 - H ALA 62 lone 2 77 - 2 - HB2 ASN 87 - H ALA 62 lone 1 84 - 1 - Peak 9654 from nnoeabs.peaks (2.46, 9.34, 132.16 ppm; 4.90 A): 5 out of 9 assignments used, quality = 0.83: HB2 ASP 65 + H ALA 62 OK 70 100 - 70 - 9652/2.9=22, 4.0/9699=19...(9) HG3 GLN 49 + H ALA 62 OK 17 99 - 17 - 9652/2.9=5, 8372/4.3=4...(4) HE3 LYS 98 + H ALA 62 OK 13 97 - 14 - 8372/4.3=4, 9652/2.9=3, ~9652=2 HE2 LYS 98 + H ALA 62 OK 13 95 - 13 - 8372/4.3=4, 9652/2.9=3, ~9652=2 HE3 LYS 13 + H ALA 62 OK 11 87 - 13 - 9652/2.9=3, 8372/4.3=3 HG3 GLN 81 - H ALA 62 poor 9 63 - 15 - 3.0/9653=3, 9652/2.9=2...(6) HB3 ASN 20 - H ALA 62 lone 7 98 - 7 - 4.1/9643=1, 9652/2.9=1 HB2 ASP 53 - H ALA 62 lone 3 92 - 3 - HG2 GLN 19 - H ALA 62 lone 3 70 - 4 - 5.0/9643=1 Peak 9659 from nnoeabs.peaks (1.38, 8.80, 123.94 ppm; 4.37 A): 5 out of 11 assignments used, quality = 0.89: QB ALA 64 + H GLU 63 OK 71 99 - 71 - 2.9/6829=33, 8392/3.7=19...(8) HG LEU 83 + H GLU 63 OK 31 73 - 42 - 2.1/11200=10...(15) HD3 LYS 58 + H GLU 63 OK 23 90 - 26 - 8392/3.7=7, 9565/3.0=3...(11) HB2 LYS 88 + H GLU 63 OK 21 99 - 21 - 10061/3.0=3, ~1964=3...(9) HG3 LYS 84 + H GLU 63 OK 11 99 - 11 - 5.1/7460=2, 4.0/3215=1 HD3 LYS 84 - H GLU 63 lone 9 98 - 9 - 6.2/7460=1, 3.8/3237=1 HB3 LYS 52 - H GLU 63 lone 8 98 - 8 - 6836/4.6=1, 8392/3.7=1 HG LEU 17 - H GLU 63 lone 7 100 - 7 - 6836/4.6=2 HG3 LYS 31 - H GLU 63 lone 7 98 - 7 - 8392/3.7=1 HG13 ILE 11 - H GLU 63 lone 3 59 - 6 - QB ALA 3 - H GLU 63 lone 2 100 - 2 - Peak 9664 from nnoeabs.peaks (2.17, 8.80, 123.94 ppm; 3.44 A): 3 out of 12 assignments used, quality = 0.93: HG3 GLU 63 + H GLU 63 OK 68 100 - 68 - 5.1=31, 3.0/6822=15...(11) HG2 GLU 63 + H GLU 63 OK 68 100 - 68 - 5.1=31, 3.0/6822=15...(11) HB2 PRO 35 + H GLU 63 OK 29 99 - 29 - 2.3/6822=5, 1959/3.0=4...(14) HG12 ILE 90 - H GLU 63 OK 17 61 - 27 - 1.8/6823=6, 2.1/3570=4...(9) HG3 GLN 27 - H GLU 63 OK 16 99 - 16 - 1.8/6822=4, 1959/3.0=2...(8) HG2 GLU 110 - H GLU 63 OK 13 99 - 13 - 1.8/6822=4, 3069/4.0=2...(5) HG3 GLN 96 - H GLU 63 lone 6 82 - 7 - ~1964=1 HB3 GLU 54 - H GLU 63 lone 4 77 - 5 - 1.8/6823=1 HG2 GLU 94 - H GLU 63 lone 4 82 - 5 - HB3 GLU 94 - H GLU 63 lone 3 88 - 4 - HB VAL 102 - H GLU 63 lone 3 96 - 3 - HB2 ASN 20 - H GLU 63 lone 1 63 - 1 - Peak 9682 from nnoeabs.peaks (0.82, 8.85, 117.44 ppm; 4.74 A): 3 out of 17 assignments used, quality = 0.93: QD1 ILE 67 + H ALA 64 OK 86 91 - 95 - 8439/3.0=28, 8441=27...(27) QG2 ILE 23 + H ALA 64 OK 31 93 - 34 - 3.2/9689=6, 2.1/8411=5...(10) QD2 LEU 17 + H ALA 64 OK 25 91 - 28 - 10301=5, 2.1/6836=2...(12) QD1 LEU 17 - H ALA 64 OK 25 97 - 26 - 2.1/10301=5, 2.1/6836=2...(11) QD1 LEU 12 - H ALA 64 OK 23 87 - 26 - 2.1/240=4, 2.1/224=3...(7) QD2 LEU 36 - H ALA 64 OK 22 73 - 30 - 8407/2.9=4, 3.1/9689=4...(10) QG2 VAL 102 - H ALA 64 OK 21 95 - 22 - 4.0/7270=4, 10301=3...(6) HG2 LYS 52 - H ALA 64 OK 15 79 - 19 - 8407/2.9=3, 8403/3.0=2...(7) QG2 ILE 11 - H ALA 64 OK 14 79 - 17 - 8739=4, 4.3/6108=2...(4) HB2 LYS 84 - H ALA 64 OK 12 96 - 12 - 3.0/6836=1, 3.8/6836=1 QG2 VAL 25 - H ALA 64 OK 11 85 - 13 - 2.1/9689=3, 4.1/8976=2...(4) QG2 ILE 28 - H ALA 64 OK 10 57 - 18 - 4.0/9698=4, 9663/3.6=2...(6) HG LEU 15 - H ALA 64 poor 10 93 - 10 - 3.0/11192=1 QD1 LEU 109 - H ALA 64 lone 5 93 - 5 - QD1 LEU 51 - H ALA 64 lone 4 68 - 6 - QG2 VAL 6 - H ALA 64 lone 3 96 - 3 - QG1 VAL 6 - H ALA 64 lone 3 91 - 3 - Peak 9689 from nnoeabs.peaks (1.71, 8.85, 117.44 ppm; 4.65 A): 7 out of 7 assignments used, quality = 0.89: HB3 ARG 66 + H ALA 64 OK 50 100 - 50 - 3.9/6852=19, 1964/3.6=11...(7) HG12 ILE 23 + H ALA 64 OK 34 100 - 34 - 1964/3.6=7, 627/4.6=5...(11) HB2 GLN 96 + H ALA 64 OK 30 99 - 30 - 2640/3.0=6, ~2650=5...(9) HB3 LEU 36 + H ALA 64 OK 21 73 - 29 - 1964/3.6=4, 4.6/6838=4...(12) HG LEU 55 + H ALA 64 OK 18 79 - 23 - 1964/3.6=4, 6860/6852=2...(8) HB3 LYS 88 + H ALA 64 OK 14 85 - 17 - 1964/3.6=4, 1.8/6836=2 HB VAL 25 + H ALA 64 OK 13 100 - 13 - 1964/3.6=2, 4.4/8976=2...(5) Peak 9690 from nnoeabs.peaks (2.66, 8.85, 117.44 ppm; 4.89 A): 5 out of 8 assignments used, quality = 0.81: HB3 ASP 65 + H ALA 64 OK 61 99 - 62 - 4.0/6837=26, 4.6/6852=18...(8) HB2 PHE 40 + H ALA 64 OK 23 100 - 23 - 9691/2.9=6, 6847/4.6=4...(7) HB3 PHE 10 + H ALA 64 OK 15 100 - 16 - 9691/2.9=5, 6847/4.6=4...(4) HG3 GLN 72 + H ALA 64 OK 14 77 - 18 - 3.0/10491=4, 9691/2.9=3...(5) HB2 ASP 82 + H ALA 64 OK 11 96 - 11 - 9691/2.9=3 HB3 GLN 81 - H ALA 64 lone 7 70 - 10 - 9691/2.9=2, 1.8/2843=1...(4) HE2 LYS 84 - H ALA 64 lone 6 73 - 8 - 3.8/6836=1, 3.0/6836=1 HB2 ASN 87 - H ALA 64 lone 2 81 - 2 - Peak 9692 from nnoeabs.peaks (4.20, 8.85, 117.44 ppm; 4.01 A): 3 out of 10 assignments used, quality = 0.79: HA ALA 62 + H ALA 64 OK 71 96 - 74 - 2.1/10459=36...(9) HA HIS 59 + H ALA 64 OK 16 99 - 16 - 3.6/6837=9, 9670/3.6=2...(4) HA GLN 72 + H ALA 64 OK 12 88 - 14 - 3.0/10491=3, 4.1/9690=2...(5) HA ALA 57 - H ALA 64 poor 10 70 - 14 - 9670/3.6=4, 9672/4.4=3...(5) HA ALA 47 - H ALA 64 lone 5 82 - 6 - 2.9/6838=2, ~9694=1 HA3 GLY 106 - H ALA 64 lone 4 71 - 6 - 1.8/6835=2, 2956/3.0=1 HA VAL 29 - H ALA 64 lone 4 70 - 6 - 3.0/8411=2 HB THR 5 - H ALA 64 lone 3 98 - 3 - HB THR 74 - H ALA 64 lone 1 84 - 2 - HA SER 38 - H ALA 64 lone 1 59 - 2 - Peak 9698 from nnoeabs.peaks (8.54, 8.85, 117.44 ppm; 4.66 A): 4 out of 6 assignments used, quality = 0.94: H ILE 67 + H ALA 64 OK 80 100 - 80 - 6869/3.0=21, 9739=18...(13) H VAL 14 + H ALA 64 OK 38 100 - 38 - 6128=8, 9693/2.9=5...(12) H GLU 56 + H ALA 64 OK 38 100 - 38 - 9693/2.9=7, 1997/3.0=6...(14) H ILE 28 + H ALA 64 OK 29 87 - 34 - 10457/3.6=7, 9693/2.9=5...(11) H ASP 46 - H ALA 64 OK 17 79 - 22 - 9739=4, 6869/3.0=3...(7) H SER 9 - H ALA 64 lone 6 65 - 10 - 10457/3.6=2 Peak 9699 from nnoeabs.peaks (9.35, 6.88, 115.50 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.82: H ALA 62 + H ASP 65 OK 68 99 - 69 - 2.9/8386=23, 9642=15...(10) H ALA 62 + H TRP 60 OK 43 73 - 59 - 6805/4.6=19, 9642=12...(11) Peak 9702 from nnoeabs.peaks (0.43, 7.83, 120.22 ppm; 4.53 A): 2 out of 3 assignments used, quality = 0.97: QD1 LEU 55 + H ARG 66 OK 88 100 - 88 - 8421/3.0=19, 2.1/8418=16...(28) QD1 LEU 70 + H ARG 66 OK 72 100 - 72 - 8421/3.0=15, 9708/3.9=10...(22) QD2 LEU 15 - H ARG 66 OK 36 97 - 37 - 8421/3.0=7, 9708/3.9=5...(9) Peak 9703 from nnoeabs.peaks (0.79, 7.83, 120.22 ppm; 4.61 A): 5 out of 9 assignments used, quality = 1.00: QD1 ILE 67 + H ARG 66 OK 77 100 - 77 - 9734=17, 5.0/6865=11...(27) QD2 LEU 36 + H ARG 66 OK 75 100 - 75 - 1056=16, 2.1/1064=14...(21) HG2 LYS 52 + H ARG 66 OK 68 100 - 68 - 9421/3.0=11, 2.9/9427=10...(22) HB3 LEU 55 + H ARG 66 OK 68 85 - 79 - 3.1/9702=14, 3.1/8418=14...(22) QG2 VAL 69 + H ARG 66 OK 62 96 - 64 - 8455/3.0=12, 2.1/9704=10...(19) QG2 ILE 28 - H ARG 66 OK 34 98 - 35 - 4.0/6865=4, 3.2/6861=3...(14) QG2 ILE 23 - H ARG 66 OK 27 99 - 27 - 3.2/6860=3, 6885/4.6=2...(8) QD1 ILE 11 - H ARG 66 OK 16 81 - 20 - 8743/4.6=2, 4.2/6855=2...(5) QG2 ILE 90 - H ARG 66 OK 16 98 - 17 - ~10681=2, 8420/3.0=1, ~2031=1 Peak 9704 from nnoeabs.peaks (0.90, 7.83, 120.22 ppm; 4.54 A): 4 out of 7 assignments used, quality = 0.94: QG2 ILE 67 + H ARG 66 OK 68 100 - 68 - 4.0/6865=14, 4.3/6891=14...(18) QG1 VAL 69 + H ARG 66 OK 60 99 - 61 - 8454/3.0=15, ~8455=8...(23) HG3 LYS 52 + H ARG 66 OK 36 61 - 59 - 2.9/9427=9, 2.9/9432=9...(18) HD2 LYS 98 + H ARG 66 OK 30 68 - 45 - 8419/3.0=7, 3.0/6856=5...(17) QG2 VAL 103 - H ARG 66 OK 22 100 - 22 - 10221/4.6=5, 8419/3.0=3...(5) QG1 VAL 103 - H ARG 66 OK 12 75 - 16 - 10234/4.6=3, 8419/3.0=3...(4) QG1 VAL 76 - H ARG 66 lone 5 59 - 9 - 2.1/8418=2, ~9496=1, ~8422=1 Peak 9725 from nnoeabs.peaks (1.39, 7.83, 120.22 ppm; 3.96 A): 4 out of 12 assignments used, quality = 0.93: QB ALA 64 + H ARG 66 OK 75 99 - 76 - 9694=22, 3.6/6854=20...(13) HB3 LYS 52 + H ARG 66 OK 50 99 - 51 - 1516/3.0=7, 3.4/9427=7...(18) HD3 LYS 58 + H ARG 66 OK 31 87 - 36 - 3.6/8418=5, 3.0/6861=4...(14) HB2 LYS 88 + H ARG 66 OK 23 100 - 23 - 1.8/8970=4, 3405/3.9=4...(6) HG3 LYS 31 - H ARG 66 poor 10 96 - 10 - HG13 ILE 11 - H ARG 66 poor 8 63 - 12 - 8742/4.6=2, 3.8/6855=1 HG LEU 17 - H ARG 66 lone 7 100 - 7 - HG LEU 83 - H ARG 66 lone 6 70 - 8 - 3.7/6851=2 HG3 LYS 84 - H ARG 66 lone 6 99 - 6 - HD3 LYS 84 - H ARG 66 lone 5 97 - 5 - HG2 LYS 31 - H ARG 66 lone 4 61 - 6 - QB ALA 3 - H ARG 66 lone 1 100 - 1 - Peak 9738 from nnoeabs.peaks (8.17, 8.54, 117.57 ppm; 5.30 A): 4 out of 14 assignments used, quality = 0.96: H LEU 70 + H ILE 67 OK 72 100 - 72 - 2096/3.0=21, 6939/4.7=18...(13) H VAL 29 + H ILE 67 OK 53 90 - 60 - 2096/3.0=11, 6374/4.0=9...(16) HE3 TRP 42 + H ASP 46 OK 49 77 - 64 - 10718/4.6=23...(10) H PHE 10 + H ILE 67 OK 45 100 - 46 - 2096/3.0=8, 9732/4.0=7...(14) H PHE 79 - H ILE 67 OK 22 98 - 23 - 9994/4.7=4, 4.6/6887=3...(7) H LEU 70 - H ASP 46 OK 22 79 - 27 - 9263/4.6=6, 9262/3.0=6...(8) H PHE 10 - H ASP 46 OK 15 79 - 19 - 9262/3.0=4, 9263/4.6=3...(5) HE3 TRP 42 - H ILE 67 OK 14 99 - 14 - 2096/3.0=2, 10784/4.6=2...(4) H VAL 29 - H ASP 46 OK 13 65 - 20 - 9263/4.6=3, 6366=2...(7) H PHE 79 - H ASP 46 lone 7 74 - 9 - 9263/4.6=2, 9262/3.0=2 H HIS 111 - H ILE 67 lone 5 61 - 8 - 3.6/1599=3, 4.7/6881=2 H VAL 6 - H ILE 67 lone 5 75 - 6 - H VAL 6 - H ASP 46 lone 4 53 - 8 - 9263/4.6=4, 9262/3.0=2 H HIS 111 - H ASP 46 lone 1 42 - 3 - Peak 9739 from nnoeabs.peaks (8.85, 8.54, 117.57 ppm; 4.66 A): 5 out of 10 assignments used, quality = 0.94: H ALA 64 + H ILE 67 OK 80 100 - 80 - 3.0/6869=21, 9698=19...(13) H LYS 13 + H ILE 67 OK 38 100 - 38 - 6852/4.6=6, 2.9/251=5...(10) H LYS 13 + H ASP 46 OK 30 79 - 38 - 10800/3.0=10, 2.9/251=7...(11) H SER 105 + H ILE 67 OK 22 96 - 23 - 10248=7, 3.6/10242=4...(6) H ALA 64 + H ASP 46 OK 18 79 - 22 - 9698=4, 3.0/6869=3...(7) H TRP 80 - H ILE 67 poor 10 71 - 14 - 4.5/6887=2, 7165/3.6=2...(6) H GLU 101 - H ILE 67 lone 10 100 - 10 - 6852/4.6=1, 8441/5.0=1 H GLU 101 - H ASP 46 lone 6 79 - 7 - 10188/3.0=2, 7256/3.6=1 H SER 105 - H ASP 46 lone 3 73 - 4 - H TRP 80 - H ASP 46 lone 2 50 - 4 - Peak 9740 from nnoeabs.peaks (8.72, 8.54, 117.57 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.79: H ALA 45 + H ASP 46 OK 72 72 - 100 - 4.6=100 H ALA 45 + H ILE 67 OK 26 96 - 27 - 6550=6, 6540/4.7=5...(8) Peak 9743 from nnoeabs.peaks (3.00, 8.54, 117.57 ppm; 4.59 A): 8 out of 16 assignments used, quality = 0.95: HB2 ASN 68 + H ILE 67 OK 60 100 - 60 - 3.8/6893=17, 8442=12...(11) HB3 ASN 68 + H ILE 67 OK 60 100 - 60 - 3.8/6893=17, 8442=12...(11) HE3 LYS 58 + H ILE 67 OK 37 100 - 38 - 9744/4.0=5, 8434/4.0=5...(15) HB2 TRP 60 + H ILE 67 OK 17 63 - 26 - 4.0/6870=6, 1.8/6880=4...(8) HB2 ASN 68 + H ASP 46 OK 13 79 - 16 - 3.8/6893=4, 8442=3...(5) HB3 ASN 68 + H ASP 46 OK 13 79 - 16 - 3.8/6893=4, 8442=3...(5) HD3 ARG 44 + H ILE 67 OK 11 71 - 16 - 6.0/6886=3, 1305/4.7=2...(5) HD2 ARG 44 + H ILE 67 OK 11 70 - 16 - 6.0/6886=3, 1305/4.7=2...(5) HB2 PHE 99 - H ASP 46 lone 7 70 - 9 - 3793/3.0=2, ~3800=1...(5) HB2 PHE 99 - H ILE 67 lone 6 94 - 6 - 6901/4.7=1 HE3 LYS 58 - H ASP 46 lone 6 79 - 7 - HB3 PHE 41 - H ILE 67 lone 5 85 - 6 - 2.5/6870=2 HD3 ARG 44 - H ASP 46 poor 5 50 - 10 - 1313/4.6=6, 6.0/6886=2 HD2 ARG 44 - H ASP 46 poor 5 48 - 10 - 1313/4.6=6, 6.0/6886=2 HB2 TRP 60 - H ASP 46 lone 2 43 - 5 - 4.0/6870=1 HB3 PHE 41 - H ASP 46 lone 2 61 - 3 - 1842/3.6=1 Peak 9751 from nnoeabs.peaks (0.42, 8.54, 117.57 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.96: QD1 LEU 70 + H ILE 67 OK 81 100 - 81 - 8426/3.0=19, 8421/3.6=13...(26) QD1 LEU 55 + H ILE 67 OK 80 99 - 80 - 8421/3.6=16, 8426/3.0=15...(26) QD2 LEU 15 - H ILE 67 OK 39 94 - 41 - 8426/3.0=6, 8421/3.6=5...(11) QD1 LEU 55 - H ASP 46 OK 13 78 - 16 - 1694=1, 3.1/1669=1...(5) QD1 LEU 70 - H ASP 46 OK 11 79 - 14 - ~9274=2, 4.4/9738=1, 9502/3.9=1 QD2 LEU 15 - H ASP 46 lone 3 70 - 4 - Peak 9752 from nnoeabs.peaks (2.18, 8.54, 117.57 ppm; 5.29 A): 3 out of 22 assignments used, quality = 0.93: HG2 GLU 63 + H ILE 67 OK 69 100 - 70 - 8394/4.0=14, 8433/5.0=13...(15) HG3 GLU 63 + H ILE 67 OK 69 100 - 70 - 8394/4.0=14, 8433/5.0=12...(15) HG3 GLN 27 + H ILE 67 OK 30 99 - 30 - 1.8/733=5, 742=4...(12) HG2 GLU 110 - H ILE 67 OK 26 99 - 27 - 3067/4.0=4, 9747/4.0=4...(9) HB2 PRO 35 - H ILE 67 OK 20 100 - 20 - 8433/5.0=3, 9745/4.0=2...(6) HB3 GLU 54 - H ILE 67 OK 20 71 - 28 - 3.0/8564=8, 4.6/6708=7...(4) HB VAL 102 - H ILE 67 OK 18 98 - 18 - 2.1/10219=5, 742=2...(6) HG3 GLN 96 - H ILE 67 OK 14 87 - 16 - 3.0/6875=2, 2671/4.7=2...(5) HB3 GLU 94 - H ILE 67 OK 11 84 - 13 - 3.9/6887=2, 9747/4.0=1...(5) HG3 GLN 27 - H ASP 46 OK 11 78 - 13 - 1.8/733=3, 742=2...(4) HG2 GLU 94 - H ILE 67 OK 11 77 - 14 - 10114/5.0=2, 4.9/6887=1...(5) HG2 GLU 63 - H ASP 46 OK 10 79 - 12 - 4.1/10457=3, 9665=1, 1.8/9665=1 HG3 GLU 63 - H ASP 46 OK 10 79 - 12 - 4.1/10457=3, 9665=1, 1.8/9665=1 HB2 ASN 20 - H ASP 46 poor 7 48 - 15 - ~565=3, 558/3.0=3...(4) HB VAL 102 - H ASP 46 lone 5 74 - 7 - 2.1/10219=2 HB2 PRO 35 - H ASP 46 lone 4 78 - 5 - HB3 GLU 54 - H ASP 46 lone 3 50 - 6 - 3.0/8564=2, 4.0/6690=1 HB2 ASN 20 - H ILE 67 lone 3 70 - 4 - HG2 GLU 110 - H ASP 46 lone 3 76 - 4 - HG3 GLN 96 - H ASP 46 lone 2 63 - 4 - HG2 GLU 94 - H ASP 46 lone 2 54 - 3 - HB3 GLU 94 - H ASP 46 lone 2 60 - 3 - Peak 9760 from nnoeabs.peaks (1.39, 7.59, 117.20 ppm; 4.45 A): 8 out of 14 assignments used, quality = 0.92: QB ALA 64 + H ASN 68 OK 67 98 - 69 - 2.1/6889=25, 9695=19...(11) HB3 LYS 52 + H ASN 68 OK 34 100 - 35 - 3.4/6897=5, 8427/4.3=5...(12) HD3 LYS 58 + H ASN 68 OK 25 82 - 30 - 8427/4.3=5, 9757/4.5=4...(11) HG3 LYS 31 + H ASN 68 OK 17 94 - 18 - 877/5.7=5, 9770/5.7=3...(6) HG LEU 70 + H ASN 68 OK 17 59 - 29 - 5.0/6939=12, 9758/3.6=6...(5) HB2 LYS 88 + H ASN 68 OK 15 100 - 15 - 3403/3.0=2, 10077/4.5=2...(4) HG13 ILE 11 + H ASN 68 OK 12 70 - 17 - 9758/3.6=3, 8742/4.7=2...(4) QB ALA 47 + H ASN 68 OK 11 59 - 18 - 2.9/6891=5, 3.6/9303=4...(5) HG3 LYS 84 - H ASN 68 lone 9 98 - 10 - 5.1/6905=1 HG LEU 17 - H ASN 68 lone 8 100 - 8 - 9770/5.7=1, 9775/5.7=1 HD3 LYS 84 - H ASN 68 lone 8 95 - 9 - HG LEU 83 - H ASN 68 poor 8 63 - 12 - 3.0/6897=2, 8427/4.3=2...(4) HG2 LYS 31 - H ASN 68 poor 7 68 - 10 - 866/5.7=3, 9758/3.6=1...(4) QB ALA 3 - H ASN 68 lone 2 100 - 2 - Peak 9770 from nnoeabs.peaks (1.38, 7.05, 114.06 ppm; 4.35 A): 5 out of 20 assignments used, quality = 0.69: HG3 LYS 31 + HD21 ASN 68 OK 29 99 - 30 - 877/1.7=10, ~866=5...(9) QB ALA 64 + HD21 ASN 68 OK 25 100 - 25 - 9695/5.7=9, 9775/1.7=5...(5) HB3 LYS 52 + HD21 ASN 68 OK 22 97 - 23 - 9775/1.7=4, 2.9/9772=3...(7) HD3 LYS 58 + HD21 ASN 68 OK 15 92 - 16 - 9775/1.7=3, 1824/3.5=2...(5) HG LEU 17 + HE21 GLN 81 OK 13 48 - 26 - 10299/1.7=4, ~10978=3...(12) HG LEU 17 - HD21 ASN 68 lone 10 100 - 10 - 9775/1.7=2, 5.2/9784=1 HB2 LYS 88 - HD21 ASN 68 lone 9 99 - 9 - 9775/1.7=2, 3.0/6909=1...(4) HG3 LYS 84 - HD21 ASN 68 lone 8 100 - 8 - 9775/1.7=1 HD3 LYS 84 - HD21 ASN 68 lone 7 99 - 7 - 9775/1.7=1 HD3 LYS 58 - HE21 GLN 81 lone 4 40 - 9 - 1815=1 HG LEU 83 - HD21 ASN 68 lone 3 77 - 3 - QB ALA 3 - HD21 ASN 68 lone 2 100 - 2 - QB ALA 64 - HE21 GLN 81 lone 2 48 - 5 - 9691/4.6=1, 4.6/10466=1 HD3 LYS 84 - HE21 GLN 81 lone 2 46 - 4 - HG3 LYS 84 - HE21 GLN 81 lone 2 48 - 4 - HG LEU 83 - HE21 GLN 81 lone 1 31 - 5 - HB3 LYS 52 - HE21 GLN 81 lone 1 44 - 3 - HG3 LYS 31 - HE21 GLN 81 lone 1 46 - 2 - HB2 LYS 88 - HE21 GLN 81 lone 1 46 - 2 - QB ALA 3 - HE21 GLN 81 lone 1 48 - 1 - Peak 9771 from nnoeabs.peaks (2.65, 7.05, 114.06 ppm; 4.99 A): 7 out of 12 assignments used, quality = 0.88: HB3 GLN 81 + HE21 GLN 81 OK 41 41 - 100 - 4.6=100 HB3 ASP 65 + HD21 ASN 68 OK 34 100 - 35 - ~10463=9, 8445/3.5=7...(9) HB3 PHE 10 + HD21 ASN 68 OK 34 99 - 34 - 8445/3.5=5, 8445/3.5=5...(12) HG3 GLN 72 + HD21 ASN 68 OK 30 96 - 31 - 3.5/9784=9, 2319=4...(12) HG3 GLN 72 + HE21 GLN 81 OK 14 44 - 33 - 10599/3.5=5, 9873/5.9=5...(11) HB3 GLN 81 + HD21 ASN 68 OK 13 93 - 14 - 3.0/9777=2, 8445/3.5=1...(4) HB3 PHE 10 + HE21 GLN 81 OK 13 46 - 28 - ~10969=4, 4.4/5514=3...(13) HB2 PHE 40 - HD21 ASN 68 lone 9 97 - 10 - 8445/3.5=2, 8445/3.5=2 HB3 ASP 65 - HE21 GLN 81 poor 6 48 - 13 - 3.0/10466=2, ~10977=1...(4) HB2 ASP 82 - HD21 ASN 68 lone 3 77 - 4 - HB2 PHE 40 - HE21 GLN 81 lone 2 44 - 4 - HB2 ASP 82 - HE21 GLN 81 lone 1 31 - 4 - 10626/6.5=2 Peak 9772 from nnoeabs.peaks (0.80, 7.05, 114.06 ppm; 4.72 A): 5 out of 26 assignments used, quality = 0.91: QG2 VAL 69 + HD21 ASN 68 OK 61 92 - 67 - ~8448=11, 3.2/9777=11...(14) QD1 ILE 67 + HD21 ASN 68 OK 41 100 - 41 - 2139/5.7=10, 9773/1.7=8...(8) HG2 LYS 52 + HD21 ASN 68 OK 31 100 - 32 - 2.9/9770=5, 9773/1.7=5...(12) QD2 LEU 36 + HD21 ASN 68 OK 28 99 - 28 - 8238=5, 9165/3.5=5...(7) QG2 ILE 28 + HD21 ASN 68 OK 17 95 - 18 - 10336/1.7=4, 4.0/9030=3...(6) QD1 ILE 11 - HD21 ASN 68 poor 10 71 - 14 - 4.9/6084=2, ~9774=2, 9773/1.7=1 QG2 ILE 23 - HD21 ASN 68 lone 9 100 - 9 - 10336/1.7=2, 6899/5.7=1 HB3 LEU 55 - HD21 ASN 68 poor 9 77 - 11 - 6899/5.7=1, 9773/1.7=1 QG2 ILE 90 - HD21 ASN 68 lone 8 94 - 8 - 10336/1.7=2 QG2 VAL 69 - HE21 GLN 81 poor 7 40 - 19 - 9807/4.6=3, 9806/3.5=2...(6) QD1 LEU 17 - HD21 ASN 68 poor 7 63 - 11 - 2.1/9770=3, ~9775=2...(4) QD1 LEU 17 - HE21 GLN 81 poor 7 24 - 30 - ~10978=4, ~10299=4...(13) HB2 LYS 84 - HD21 ASN 68 lone 6 59 - 9 - 3.0/9770=2, 3.8/9770=1...(4) QD2 LEU 36 - HE21 GLN 81 lone 3 47 - 7 - 8238=1, 2.1/8241=1 QG2 VAL 102 - HD21 ASN 68 lone 2 57 - 4 - HG2 LYS 52 - HE21 GLN 81 lone 2 48 - 4 - QG2 VAL 6 - HD21 ASN 68 lone 2 59 - 3 - QD1 ILE 11 - HE21 GLN 81 lone 2 28 - 6 - 4.9/6084=1 QD1 ILE 67 - HE21 GLN 81 lone 2 48 - 3 - QG2 ILE 28 - HE21 GLN 81 lone 2 42 - 4 - 4.0/9030=1 HB2 LYS 84 - HE21 GLN 81 lone 1 23 - 5 - 11179/5.9=1 HB3 LEU 55 - HE21 GLN 81 lone 1 31 - 3 - QG2 ILE 90 - HE21 GLN 81 lone 1 41 - 2 - QG2 VAL 102 - HE21 GLN 81 lone 1 22 - 5 - QG2 ILE 23 - HE21 GLN 81 lone 1 48 - 2 - QG2 VAL 6 - HE21 GLN 81 lone 1 23 - 3 - Peak 9773 from nnoeabs.peaks (0.80, 7.99, 114.06 ppm; 4.64 A): 5 out of 17 assignments used, quality = 0.89: QG2 VAL 69 + HD22 ASN 68 OK 58 87 - 67 - 2.1/8448=15, 4.0/9781=13...(16) QD1 ILE 67 + HD22 ASN 68 OK 43 100 - 43 - 3.1/8448=10, 2139/5.7=10...(9) HG2 LYS 52 + HD22 ASN 68 OK 27 99 - 28 - 9772/1.7=5, 2.9/9775=4...(10) QD2 LEU 36 + HD22 ASN 68 OK 23 98 - 23 - 8238/1.7=5, 9165/3.5=4...(6) QG2 ILE 28 + HD22 ASN 68 OK 18 91 - 20 - 4.1/9079=5, 10336=4...(7) QG2 ILE 23 - HD22 ASN 68 lone 10 100 - 10 - 10336=2, 9772/1.7=1...(4) QD1 ILE 11 - HD22 ASN 68 poor 8 63 - 12 - 2.1/9774=2, 9772/1.7=1 QG2 ILE 90 - HD22 ASN 68 lone 8 90 - 8 - 10336=2, 9772/1.7=1 QD1 LEU 17 - HD22 ASN 68 poor 8 71 - 11 - 2.1/9775=2, 4.8/9785=2...(4) HB3 LEU 55 - HD22 ASN 68 poor 7 70 - 10 - 9772/1.7=1, 6899/5.7=1 QD2 LEU 17 - HD22 ASN 68 poor 6 57 - 10 - 2.1/9775=2, 4.8/9785=2, ~9770=2 HB2 LYS 84 - HD22 ASN 68 lone 4 68 - 7 - 3.0/9775=1, ~9770=1, 3.8/9775=1 QG2 VAL 102 - HD22 ASN 68 lone 3 65 - 4 - QG2 VAL 6 - HD22 ASN 68 lone 2 68 - 3 - QD1 LEU 109 - HD22 ASN 68 lone 2 61 - 3 - HG LEU 15 - HD22 ASN 68 lone 2 61 - 3 - QG1 VAL 6 - HD22 ASN 68 lone 2 57 - 3 - Peak 9774 from nnoeabs.peaks (1.09, 7.99, 114.06 ppm; 4.39 A): 3 out of 6 assignments used, quality = 0.55: HB2 LEU 51 + HD22 ASN 68 OK 28 94 - 30 - 8446/1.7=11, 4.0/9781=6...(8) HG LEU 51 + HD22 ASN 68 OK 24 85 - 29 - 8446/1.7=10, ~8446=6...(6) QG2 THR 8 + HD22 ASN 68 OK 17 100 - 17 - 8446/1.7=8, ~8694=3...(4) HD3 LYS 98 - HD22 ASN 68 lone 8 81 - 9 - 8446/1.7=4, 1.8/8448=2, ~8447=2 HG12 ILE 11 - HD22 ASN 68 lone 4 61 - 7 - 2.1/9773=1, 1.8/9775=1 HB VAL 14 - HD22 ASN 68 lone 2 63 - 3 - Peak 9775 from nnoeabs.peaks (1.39, 7.99, 114.06 ppm; 4.97 A): 7 out of 12 assignments used, quality = 0.88: HG3 LYS 31 + HD22 ASN 68 OK 44 96 - 46 - 877=15, 1.8/866=9...(10) QB ALA 64 + HD22 ASN 68 OK 35 99 - 36 - 9695/5.7=12, 4.6/10463=9...(7) HB3 LYS 52 + HD22 ASN 68 OK 27 99 - 27 - 9770/1.7=6, 2.9/9773=4...(8) HG2 LYS 31 + HD22 ASN 68 OK 24 61 - 40 - 1.8/877=13, 3.0/855=7...(9) HD3 LYS 58 + HD22 ASN 68 OK 18 87 - 21 - 9770/1.7=4, 1824/3.5=3...(7) HG LEU 17 + HD22 ASN 68 OK 13 100 - 13 - 9770/1.7=3, 5.2/9785=2...(4) HB2 LYS 88 + HD22 ASN 68 OK 13 100 - 13 - 9770/1.7=3, 3.0/6915=2...(5) HG3 LYS 84 - HD22 ASN 68 lone 9 99 - 9 - 9770/1.7=2, ~9770=1 HD3 LYS 84 - HD22 ASN 68 lone 9 97 - 9 - 9770/1.7=2, ~9770=1 HG13 ILE 11 - HD22 ASN 68 poor 7 63 - 11 - 1.8/9774=2, 2.1/9773=1...(4) QB ALA 3 - HD22 ASN 68 lone 3 100 - 3 - HG LEU 83 - HD22 ASN 68 lone 3 70 - 5 - Peak 9777 from nnoeabs.peaks (3.88, 7.05, 114.06 ppm; 4.94 A): 5 out of 16 assignments used, quality = 0.83: HA VAL 69 + HD21 ASN 68 OK 65 98 - 66 - ~9781=13, 3.0/9780=13...(12) HA GLN 81 + HE21 GLN 81 OK 29 45 - 66 - 5.9=59, 10659/1.7=8...(4) HA VAL 69 + HE21 GLN 81 OK 13 45 - 28 - 8456/4.6=6, 10605/3.5=5...(9) HA GLN 81 + HD21 ASN 68 OK 12 98 - 12 - 3.0/9771=2, 9776/3.5=1 HD3 PRO 43 + HD21 ASN 68 OK 11 98 - 12 - 1210/5.7=3, 9776/3.5=2...(5) HA GLU 94 - HD21 ASN 68 lone 9 100 - 9 - ~7186=2, 9776/3.5=1, 9776/3.5=1 HA ILE 61 - HD21 ASN 68 lone 7 87 - 8 - 2.9/9784=2, ~9785=2 HA GLU 94 - HE21 GLN 81 poor 5 48 - 11 - 10609/4.6=2, 10605/3.5=2...(5) HD3 PRO 43 - HE21 GLN 81 poor 5 45 - 11 - 10605/3.5=2, 10609/4.6=2...(5) HA ILE 61 - HE21 GLN 81 poor 4 37 - 12 - ~11038=2, 10605/3.5=2...(5) HB3 SER 107 - HD21 ASN 68 lone 4 84 - 5 - HB3 SER 4 - HD21 ASN 68 lone 4 99 - 4 - HB2 SER 107 - HD21 ASN 68 lone 4 96 - 4 - HB2 SER 107 - HE21 GLN 81 lone 3 43 - 6 - 10605/3.5=1 HB3 SER 107 - HE21 GLN 81 lone 3 35 - 8 - 10605/3.5=2, 10609/4.6=1 HB3 SER 4 - HE21 GLN 81 lone 2 47 - 5 - Peak 9778 from nnoeabs.peaks (7.05, 7.59, 117.20 ppm; 4.89 A): 2 out of 8 assignments used, quality = 0.96: HD21 ASN 68 + H ASN 68 OK 94 100 - 95 - 5.7=65, 1.7/6904=36...(13) QD PHE 10 + H ASN 68 OK 33 100 - 33 - 11047/3.0=6, 4.5/6906=5...(11) QE PHE 99 - H ASN 68 OK 20 100 - 20 - 2144/3.0=4, 6928/4.6=4...(6) HE22 GLN 72 - H ASN 68 OK 19 98 - 19 - 6928/4.6=5, 2144/3.0=3...(7) H LYS 58 - H ASN 68 OK 13 63 - 20 - 9577/4.7=5, 9560/3.6=4...(5) QE PHE 40 - H ASN 68 OK 12 94 - 12 - ~10771=2, 6928/4.6=2, 2144/3.0=2 HH2 TRP 48 - H ASN 68 OK 11 79 - 14 - 4.3/11077=2, 7.3/8628=2...(5) HE21 GLN 81 - H ASN 68 lone 7 90 - 7 - 6908=1 Peak 9780 from nnoeabs.peaks (7.69, 7.05, 114.06 ppm; 5.06 A): 4 out of 12 assignments used, quality = 0.92: H VAL 69 + HD21 ASN 68 OK 78 100 - 79 - 3.6/6909=19, 6927/3.5=19...(10) H LEU 51 + HD21 ASN 68 OK 42 99 - 42 - 4.0/8446=9, 4.8/8446=7...(13) QD PHE 79 + HD21 ASN 68 OK 24 100 - 24 - 10841=5, 9781/1.7=3...(8) H TYR 39 + HD21 ASN 68 OK 17 85 - 20 - 6472/4.4=3, 9781/1.7=3...(10) H LYS 84 - HD21 ASN 68 poor 9 81 - 12 - 6905/5.7=1, 5.1/9770=1 QD PHE 79 - HE21 GLN 81 poor 8 48 - 17 - 11098=4, ~11049=4...(5) HE3 TRP 16 - HD21 ASN 68 lone 8 100 - 8 - 2146/4.4=1, 6905/5.7=1 H VAL 69 - HE21 GLN 81 poor 7 48 - 14 - 3.0/9777=2, 6930/5.9=2...(5) H LEU 51 - HE21 GLN 81 lone 2 47 - 4 - HE3 TRP 16 - HE21 GLN 81 lone 2 48 - 4 - H TYR 39 - HE21 GLN 81 lone 2 36 - 5 - 6474/3.5=2 H LYS 84 - HE21 GLN 81 lone 1 33 - 5 - Peak 9781 from nnoeabs.peaks (7.72, 7.99, 114.06 ppm; 4.66 A): 4 out of 5 assignments used, quality = 0.73: H VAL 69 + HD22 ASN 68 OK 53 71 - 74 - 3.6/2145=26, 4.6/6904=20...(9) H LEU 51 + HD22 ASN 68 OK 27 91 - 30 - 4.0/9774=10, 4.8/9774=7...(9) H TYR 39 + HD22 ASN 68 OK 13 100 - 13 - 6472/4.4=3, 3.0/6915=2...(4) QD PHE 79 + HD22 ASN 68 OK 12 77 - 15 - 10841/1.7=4, 2146/4.4=2...(6) HE3 TRP 16 - HD22 ASN 68 lone 3 65 - 5 - Peak 9784 from nnoeabs.peaks (6.94, 7.05, 114.06 ppm; 3.77 A): 4 out of 20 assignments used, quality = 0.56: HE21 GLN 72 + HD21 ASN 68 OK 25 98 - 26 - 9785/1.7=10, 7012=5...(6) HZ PHE 99 + HD21 ASN 68 OK 24 98 - 24 - 9785/1.7=8, 5715=6...(6) HE22 GLN 19 + HD21 ASN 68 OK 12 99 - 12 - 9785/1.7=5, 1.7/6908=2, ~6914=2 HZ3 TRP 48 + HD21 ASN 68 OK 12 100 - 12 - 9785/1.7=4, 5621=3 H LEU 17 - HD21 ASN 68 lone 6 90 - 7 - 9785/1.7=2 H ILE 61 - HD21 ASN 68 lone 6 81 - 8 - 9785/1.7=2, 3.6/6909=1 HE21 GLN 72 - HE21 GLN 81 poor 6 45 - 13 - 7011/4.6=3, 9874/5.9=2...(5) HZ PHE 99 - HE21 GLN 81 lone 4 45 - 8 - 5715=2, 3.8/5709=1, ~10969=1 HD2 HIS 7 - HD21 ASN 68 lone 3 98 - 3 - 9785/1.7=1 HD22 ASN 108 - HD21 ASN 68 lone 2 99 - 2 - H LEU 17 - HE21 GLN 81 lone 2 38 - 6 - 3.0/9015=1, 5.2/9770=1 QE PHE 41 - HD21 ASN 68 lone 2 88 - 2 - H ALA 57 - HD21 ASN 68 lone 2 70 - 2 - HZ3 TRP 48 - HE21 GLN 81 lone 1 48 - 3 - HE22 GLN 19 - HE21 GLN 81 lone 1 47 - 3 - HD22 ASN 108 - HE21 GLN 81 lone 1 46 - 2 - H ILE 61 - HE21 GLN 81 lone 1 33 - 3 - QE PHE 41 - HE21 GLN 81 lone 1 37 - 2 - H ALA 57 - HE21 GLN 81 lone 1 27 - 2 - HD2 HIS 7 - HE21 GLN 81 lone 0 45 - 1 - Peak 9785 from nnoeabs.peaks (6.94, 7.99, 114.06 ppm; 4.00 A): 3 out of 10 assignments used, quality = 0.46: HE21 GLN 72 + HD22 ASN 68 OK 24 98 - 25 - 11263=9, 9784/1.7=9...(4) HZ PHE 99 + HD22 ASN 68 OK 19 98 - 20 - 9784/1.7=9, 2.2/6918=4...(4) HE22 GLN 19 + HD22 ASN 68 OK 12 99 - 12 - 9784/1.7=4, 1.7/6914=3, ~6908=2 HZ3 TRP 48 - HD22 ASN 68 lone 9 100 - 9 - 9784/1.7=4, 2.4/6918=1 H LEU 17 - HD22 ASN 68 lone 6 90 - 7 - 9784/1.7=2 H ILE 61 - HD22 ASN 68 lone 6 81 - 7 - 9784/1.7=2, 3.6/6915=2 HD2 HIS 7 - HD22 ASN 68 lone 3 98 - 3 - 9784/1.7=1 HD22 ASN 108 - HD22 ASN 68 lone 2 99 - 2 - QE PHE 41 - HD22 ASN 68 lone 2 88 - 2 - H ALA 57 - HD22 ASN 68 lone 1 70 - 2 - Peak 9810 from nnoeabs.peaks (0.44, 7.68, 117.25 ppm; 5.04 A): 3 out of 6 assignments used, quality = 0.93: QD1 LEU 70 + H VAL 69 OK 75 95 - 79 - 8451/4.0=26, 4.4/6941=18...(16) QD1 LEU 55 + H VAL 69 OK 55 99 - 56 - 8451/4.0=13, 6951/4.7=10...(14) QD2 LEU 51 + H VAL 69 OK 36 61 - 58 - 3.9/6921=12, 2.1/1466=10...(13) QD2 LEU 15 - H VAL 69 OK 25 100 - 25 - 8451/4.0=4, 6951/4.7=4...(5) HB2 LYS 52 - H VAL 69 OK 24 70 - 35 - 4.0/6637=7, 8450/4.0=6...(9) HG3 LYS 98 - H VAL 69 OK 14 65 - 21 - 3.0/10700=4, 3.0/6933=3...(7) Peak 9824 from nnoeabs.peaks (2.98, 8.17, 121.05 ppm; 4.60 A): 4 out of 12 assignments used, quality = 0.89: HB3 ASN 68 + H LEU 70 OK 53 84 - 63 - 3.8/6939=17, 4.4/6941=16...(9) HB2 ASN 68 + H LEU 70 OK 53 84 - 63 - 3.8/6939=17, 4.4/6941=16...(9) HB2 ASN 71 + H LEU 70 OK 35 73 - 48 - 4.1/6959=16, 4.4/6953=15...(7) HE2 LYS 52 + H LEU 70 OK 26 73 - 36 - 9417/4.4=8, 9442/4.4=5...(11) HB2 TRP 60 - H LEU 70 OK 15 98 - 15 - 1.8/6938=3, 3.0/6940=2...(7) HE2 LYS 31 - H LEU 70 OK 15 65 - 22 - 9417/4.4=4, 3.9/6949=3...(9) HE3 LYS 31 - H LEU 70 OK 15 65 - 22 - 9417/4.4=4, 3.9/6949=3...(9) HE3 LYS 58 - H LEU 70 OK 13 84 - 15 - 9805/4.2=3, 9804/4.2=3...(4) HD3 ARG 44 - H LEU 70 OK 13 99 - 13 - 6.0/6939=4, 9809/3.6=1...(4) HD2 ARG 44 - H LEU 70 OK 13 99 - 13 - 6.0/6939=4, 9809/3.6=1...(4) HB3 ASP 82 - H LEU 70 lone 2 63 - 3 - HB3 HIS 111 - H LEU 70 lone 1 79 - 1 - Peak 9825 from nnoeabs.peaks (3.13, 8.17, 121.05 ppm; 5.13 A): 6 out of 7 assignments used, quality = 0.89: HA LYS 52 + H LEU 70 OK 61 87 - 70 - 8330/4.4=32, 9412/4.4=16...(15) HB3 ASN 71 + H LEU 70 OK 50 95 - 53 - 6968/4.6=20, 4.4/6953=18...(7) HB3 PHE 99 + H LEU 70 OK 18 99 - 18 - 6968/4.6=3, ~9833=2...(7) HB2 TRP 16 + H LEU 70 OK 12 100 - 12 - 4.2/6941=2, 8464/4.4=2...(5) HB3 ASN 87 + H LEU 70 OK 11 93 - 12 - 6968/4.6=6, 6993/6953=1 HB3 ASP 46 + H LEU 70 OK 11 61 - 17 - 4.6/9263=5, 3.0/9262=5...(5) HB2 HIS 7 - H LEU 70 lone 6 87 - 7 - 6968/4.6=3 Peak 9830 from nnoeabs.peaks (9.50, 8.17, 121.05 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.94: HE1 TRP 48 + H LEU 70 OK 94 100 - 94 - 9831/3.0=35, 9350/4.4=30...(21) Peak 9847 from nnoeabs.peaks (9.51, 8.94, 120.78 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.94: HE1 TRP 48 + H ASN 71 OK 94 100 - 94 - 9831/3.6=36, 9350/4.9=31...(16) Peak 9848 from nnoeabs.peaks (4.51, 6.80, 111.21 ppm; 4.27 A): 5 out of 11 assignments used, quality = 0.84: HA ASN 68 + HD21 ASN 71 OK 52 100 - 52 - 2149/3.5=19, 2148/3.5=14...(7) HA TRP 60 + HD21 ASN 71 OK 36 100 - 36 - 10454=12, 9849/1.7=7...(9) HA GLN 19 + HD21 ASN 71 OK 26 97 - 27 - 3141/3.5=14, 9849/1.7=5...(5) HA PRO 100 + HD21 ASN 71 OK 19 99 - 19 - 10172/1.7=8, 2263/3.5=4...(4) HA LYS 88 + HD21 ASN 71 OK 13 98 - 13 - 9849/1.7=3, ~7552=2...(5) HA GLN 89 - HD21 ASN 71 lone 9 100 - 8 - 10454=2, 9849/1.7=2, 2255/3.5=1 HA ALA 45 - HD21 ASN 71 lone 6 100 - 5 - 9849/1.7=1, 2255/3.5=1 HA ASP 65 - HD21 ASN 71 lone 5 63 - 8 - 8436/8437=2, 9849/1.7=1 HA TYR 39 - HD21 ASN 71 lone 5 97 - 5 - 9849/1.7=1 HA SER 4 - HD21 ASN 71 lone 3 93 - 3 - HA SER 107 - HD21 ASN 71 lone 2 79 - 2 - Peak 9849 from nnoeabs.peaks (4.51, 7.79, 111.21 ppm; 4.24 A): 5 out of 12 assignments used, quality = 0.84: HA ASN 68 + HD22 ASN 71 OK 53 100 - 54 - 2149/3.5=18, 2148/3.5=14...(8) HA TRP 60 + HD22 ASN 71 OK 31 100 - 32 - 10454/1.7=13, 2255/3.5=5...(8) HA GLN 19 + HD22 ASN 71 OK 24 93 - 27 - 3141/3.5=15, 9848/1.7=6...(4) HA PRO 100 + HD22 ASN 71 OK 23 96 - 24 - 10172=8, 9848/1.7=4...(6) HA LYS 88 + HD22 ASN 71 OK 12 95 - 13 - 9848/1.7=3, ~7552=2...(5) HA GLN 89 - HD22 ASN 71 lone 7 98 - 7 - 10454/1.7=2, 2255/3.5=1 HA ASP 65 - HD22 ASN 71 lone 6 73 - 8 - 8436/8440=1, 9848/1.7=1 HA ALA 45 - HD22 ASN 71 lone 6 100 - 5 - 9848/1.7=1, 2255/3.5=1 HA TYR 39 - HD22 ASN 71 lone 5 99 - 4 - 9848/1.7=1 HA SER 4 - HD22 ASN 71 lone 2 87 - 3 - HA SER 107 - HD22 ASN 71 lone 1 70 - 2 - HA ASP 18 - HD22 ASN 71 lone 1 59 - 2 - Peak 9850 from nnoeabs.peaks (2.63, 8.94, 120.78 ppm; 5.00 A): 4 out of 6 assignments used, quality = 0.80: HG3 GLN 72 + H ASN 71 OK 58 100 - 58 - 9889=23, 2312/4.7=21...(9) HB3 PHE 10 + H ASN 71 OK 31 81 - 38 - 4.0/6959=9, 2.5/10283=6...(10) HB3 GLN 81 + H ASN 71 OK 20 100 - 20 - 7000/4.7=8, 9853/2.9=7...(4) HB3 ASP 65 + H ASN 71 OK 14 91 - 15 - 9853/2.9=3, 3.0/6956=2...(4) HB2 PHE 40 - H ASN 71 lone 7 75 - 10 - ~10881=1, 7000/4.7=1 HE2 LYS 13 - H ASN 71 lone 5 65 - 7 - 9853/2.9=2 Peak 9851 from nnoeabs.peaks (0.89, 8.94, 120.78 ppm; 3.97 A): 3 out of 7 assignments used, quality = 0.95: QG1 VAL 69 + H ASN 71 OK 77 100 - 77 - 9796=18, 9820/4.9=14...(22) QG2 ILE 67 + H ASN 71 OK 71 98 - 73 - 9742=20, 8437/5.7=13...(18) QG2 ILE 11 + H ASN 71 OK 30 65 - 45 - 3.2/6966=6, 2.1/153=5...(18) QG2 VAL 103 - H ASN 71 OK 25 99 - 25 - 3.9/6972=3, 9855/4.1=3...(10) QD1 LEU 51 - H ASN 71 OK 22 77 - 29 - 10428/4.9=10, 4.6/6957=4...(7) QG1 VAL 103 - H ASN 71 OK 19 96 - 20 - 3.9/6972=3, 9855/4.1=3...(9) HD2 LYS 98 - H ASN 71 lone 8 92 - 9 - 11287/4.9=1 Peak 9852 from nnoeabs.peaks (0.81, 8.94, 120.78 ppm; 4.91 A): 3 out of 18 assignments used, quality = 0.97: QD1 ILE 67 + H ASN 71 OK 77 100 - 77 - 10468/4.9=24...(15) QG2 VAL 69 + H ASN 71 OK 68 81 - 85 - 8577/4.9=24, 9799/3.6=20...(19) HG2 LYS 52 + H ASN 71 OK 59 97 - 61 - 9413/4.9=24...(18) QG2 ILE 28 - H ASN 71 OK 30 85 - 35 - 4.1/6959=6, 766/4.6=4...(12) QG2 ILE 23 - H ASN 71 OK 29 100 - 29 - 3.3/650=3, 2.1/618=3...(12) HB3 LEU 55 - H ASN 71 OK 24 61 - 39 - 3.1/6965=12, 1676/4.9=6...(9) QG2 VAL 102 - H ASN 71 OK 24 73 - 33 - 4.0/6971=6, 2889/4.7=5...(9) QD2 LEU 36 - H ASN 71 OK 19 95 - 20 - 9169/4.6=2, 10872/4.6=2...(5) QG2 ILE 90 - H ASN 71 OK 18 84 - 22 - 9859/4.7=2, 3.2/6962=2...(8) QD1 LEU 12 - H ASN 71 OK 17 59 - 28 - 2.1/10846=8, ~10486=5...(8) HG LEU 15 - H ASN 71 OK 10 70 - 15 - 2.1/6965=6, 8468/4.9=2...(4) QD2 LEU 17 - H ASN 71 poor 8 65 - 12 - 2889/4.7=2, 4.9/6972=2 HB2 LYS 84 - H ASN 71 lone 7 75 - 9 - 4.0/6957=2, ~10486=1 QG2 VAL 25 - H ASN 71 poor 7 57 - 12 - ~9854=2, 10428/4.9=2, 4.0/6302=1 QD1 LEU 17 - H ASN 71 lone 7 79 - 8 - 4.9/6972=2 QD1 LEU 109 - H ASN 71 lone 6 70 - 8 - ~10486=1 QG2 VAL 6 - H ASN 71 lone 3 75 - 4 - QG1 VAL 6 - H ASN 71 lone 3 65 - 4 - Peak 9857 from nnoeabs.peaks (1.52, 7.77, 120.55 ppm; 3.77 A): 2 out of 10 assignments used, quality = 0.81: QB ALA 73 + H GLN 72 OK 66 100 - 66 - 2.9/7026=19, 9896=18...(14) HG LEU 12 + H GLN 72 OK 45 100 - 45 - 2.1/9877=18, ~8780=9...(8) HG LEU 109 - H GLN 72 lone 9 98 - 9 - 7035/4.6=2, 223/9877=1 HB3 LYS 84 - H GLN 72 lone 8 100 - 8 - 7035/4.6=1, 11178/2172=1 HB3 LEU 109 - H GLN 72 lone 7 73 - 9 - 4.2/7003=2, 3018/4.6=2 HB3 LEU 83 - H GLN 72 lone 6 70 - 9 - 3.1/9877=5, ~9878=2 HD3 LYS 88 - H GLN 72 lone 4 100 - 4 - HD2 LYS 88 - H GLN 72 lone 4 100 - 4 - HB3 LEU 51 - H GLN 72 lone 3 59 - 4 - 3.1/9858=1 HB3 LYS 58 - H GLN 72 lone 2 77 - 2 - Peak 9858 from nnoeabs.peaks (0.88, 7.77, 120.55 ppm; 4.18 A): 4 out of 13 assignments used, quality = 0.91: QG1 VAL 69 + H GLN 72 OK 63 98 - 65 - 3.2/2172=19, 4.2/6953=13...(15) QD1 LEU 12 + H GLN 72 OK 43 71 - 60 - 2.1/9877=22, 2.1/9857=12...(11) QG2 ILE 67 + H GLN 72 OK 39 91 - 44 - 8440=10, 9742/4.7=10...(10) QG2 ILE 11 + H GLN 72 OK 31 81 - 38 - 4.0/6990=6, 8736/4.6=5...(11) QG2 VAL 103 - H GLN 72 OK 20 96 - 21 - 3.9/7003=6, 9855/4.4=3...(6) QG1 VAL 103 - H GLN 72 OK 20 99 - 20 - 3.9/7003=6, 9855/4.4=2...(4) QD1 LEU 51 - H GLN 72 OK 14 90 - 15 - 9851/4.7=2, 8081/4.6=1 QD2 LEU 17 - H GLN 72 OK 13 65 - 20 - 2889=2, 9861/2.9=2...(9) HD2 LYS 98 - H GLN 72 OK 11 98 - 11 - ~9883=1 QG1 VAL 6 - H GLN 72 poor 10 65 - 14 - 4.3/7004=3, 2.1/6997=1...(5) QG2 VAL 25 - H GLN 72 poor 9 73 - 12 - QD1 LEU 109 - H GLN 72 poor 8 61 - 14 - 2.1/9857=2, 3042/4.6=2...(4) HG LEU 15 - H GLN 72 lone 3 61 - 5 - Peak 9859 from nnoeabs.peaks (0.79, 7.77, 120.55 ppm; 4.39 A): 5 out of 12 assignments used, quality = 0.90: QG2 VAL 69 + H GLN 72 OK 67 99 - 68 - 3.2/2172=21, 4.2/6953=14...(15) QD1 ILE 11 + H GLN 72 OK 31 91 - 35 - 4.9/6990=5, 4.2/6991=4...(13) QG2 ILE 90 + H GLN 72 OK 28 100 - 28 - 3.2/9877=5, 3.2/2856=4...(9) HG2 LYS 52 + H GLN 72 OK 22 100 - 22 - 1538/4.6=4, 3.8/6992=3...(8) QD1 ILE 67 + H GLN 72 OK 21 97 - 22 - 3.1/8440=8, 9852/4.7=3...(4) QG2 ILE 28 - H GLN 72 OK 17 100 - 17 - 4.1/6988=3, 11154/4.6=2...(5) QG2 ILE 23 - H GLN 72 OK 14 96 - 15 - 11154/4.6=4, 4.4/6990=3 QG1 VAL 29 - H GLN 72 OK 14 68 - 21 - 4.2/6990=5, 4.0/6988=3...(6) QD1 ILE 23 - H GLN 72 OK 10 71 - 14 - 8744/4.6=3, 650/4.7=2...(4) HB3 LEU 55 - H GLN 72 OK 10 94 - 11 - 4.0/7004=1 QD2 LEU 36 - H GLN 72 lone 10 100 - 10 - QD2 LEU 109 - H GLN 72 poor 8 71 - 12 - 2.1/9857=2, 10492/4.6=2...(5) Peak 9869 from nnoeabs.peaks (0.88, 6.96, 110.41 ppm; 4.28 A): 6 out of 17 assignments used, quality = 0.85: QG1 VAL 69 + HE21 GLN 72 OK 69 95 - 73 - 9798=21, 9870/1.7=15...(15) QD1 LEU 12 + HE21 GLN 72 OK 18 79 - 22 - 9868/3.5=5, 9867/3.5=4...(7) QG2 ILE 11 + HE21 GLN 72 OK 16 87 - 19 - 9870/1.7=3, 8050/3.5=3...(7) QD2 LEU 17 + HE21 GLN 72 OK 12 73 - 17 - 10830=2, 9870/1.7=2...(7) QG2 ILE 67 + HE21 GLN 72 OK 12 85 - 14 - 9870/1.7=3, 8440/6.8=2...(5) QD1 LEU 51 + HE21 GLN 72 OK 11 94 - 12 - 9870/1.7=2, 3.9/9354=1 QG2 VAL 102 - HE21 GLN 72 poor 10 65 - 15 - 10830=3, 9868/3.5=3...(6) QG2 VAL 25 - HE21 GLN 72 poor 9 81 - 11 - ~8968=2, 9870/1.7=2...(4) QG1 VAL 103 - HE21 GLN 72 lone 8 100 - 8 - 9870/1.7=2, 10832/3.5=1 QD1 LEU 17 - HE21 GLN 72 poor 8 59 - 14 - 2.1/10830=3, ~9870=2...(5) QG1 VAL 6 - HE21 GLN 72 poor 8 73 - 11 - 9870/1.7=2, 2.1/7008=1 QD1 LEU 109 - HE21 GLN 72 lone 7 70 - 10 - 10741=3 HD2 LYS 98 - HE21 GLN 72 lone 6 99 - 6 - 9870/1.7=1 QG2 VAL 103 - HE21 GLN 72 lone 6 92 - 7 - 9870/1.7=1, ~9870=1, 10831/3.5=1 QG2 VAL 6 - HE21 GLN 72 lone 6 63 - 10 - 2.1/7008=1, 9868/3.5=1, ~9870=1 HG LEU 15 - HE21 GLN 72 lone 4 70 - 6 - HB2 LYS 84 - HE21 GLN 72 lone 3 63 - 5 - Peak 9870 from nnoeabs.peaks (0.88, 7.06, 110.41 ppm; 4.20 A): 6 out of 13 assignments used, quality = 0.86: QG1 VAL 69 + HE22 GLN 72 OK 71 98 - 73 - 9798/1.7=19, 3.2/9876=13...(15) QG2 ILE 11 + HE22 GLN 72 OK 16 81 - 20 - 4.0/6084=3, 9869/1.7=3...(8) QD1 LEU 12 + HE22 GLN 72 OK 16 71 - 22 - 9868/3.5=4, 9867/3.5=3...(8) QG2 ILE 67 + HE22 GLN 72 OK 15 91 - 16 - 8440/6.8=2, 9869/1.7=2...(6) QD1 LEU 51 + HE22 GLN 72 OK 11 90 - 12 - 9869/1.7=2, 8157=1 QD2 LEU 17 + HE22 GLN 72 OK 11 65 - 16 - 2.1/9886=2, 9869/1.7=2...(4) QG2 VAL 25 - HE22 GLN 72 poor 9 73 - 12 - 2.1/8968=3, 9869/1.7=2...(5) QG1 VAL 103 - HE22 GLN 72 lone 8 99 - 8 - 9869/1.7=1, 10832/3.5=1 QG1 VAL 6 - HE22 GLN 72 poor 7 65 - 11 - 9869/1.7=1, 2.1/9886=1...(4) QG2 VAL 103 - HE22 GLN 72 lone 6 96 - 7 - 10831/3.5=1, 9869/1.7=1 HD2 LYS 98 - HE22 GLN 72 lone 6 98 - 6 - 9869/1.7=1 QD1 LEU 109 - HE22 GLN 72 lone 5 61 - 7 - 10741/1.7=2 HG LEU 15 - HE22 GLN 72 lone 3 61 - 5 - Peak 9874 from nnoeabs.peaks (3.87, 6.96, 110.41 ppm; 4.41 A): 6 out of 9 assignments used, quality = 0.95: HA VAL 69 + HE21 GLN 72 OK 80 100 - 80 - 9876/1.7=18, 3.2/9798=16...(18) HA GLN 81 + HE21 GLN 72 OK 42 100 - 43 - 9876/1.7=9, 9873/3.5=8...(10) HA GLU 94 + HE21 GLN 72 OK 32 99 - 32 - 9876/1.7=6, 9873/3.5=5...(12) HB3 SER 107 + HE21 GLN 72 OK 13 95 - 13 - 9876/1.7=2, 9873/3.5=2...(5) HD3 PRO 43 + HE21 GLN 72 OK 12 100 - 12 - 9876/1.7=2, 9873/3.5=2...(4) HA ILE 61 + HE21 GLN 72 OK 11 71 - 15 - 9876/1.7=2, 1899=2...(6) HB2 SER 107 - HE21 GLN 72 poor 9 85 - 10 - 9876/1.7=2, ~9876=2...(4) HB3 SER 4 - HE21 GLN 72 lone 8 100 - 8 - 9876/1.7=2, 9873/3.5=1 HA3 GLY 32 - HE21 GLN 72 lone 7 75 - 8 - 3.0/11263=3, 9876/1.7=1 Peak 9876 from nnoeabs.peaks (3.87, 7.06, 110.41 ppm; 3.95 A): 3 out of 9 assignments used, quality = 0.86: HA VAL 69 + HE22 GLN 72 OK 71 100 - 72 - 9874/1.7=12, 9791=12...(17) HA GLN 81 + HE22 GLN 72 OK 35 99 - 35 - 9874/1.7=6, 9873/3.5=6...(10) HA GLU 94 + HE22 GLN 72 OK 26 100 - 26 - 9874/1.7=5, 9873/3.5=4...(9) HD3 PRO 43 - HE22 GLN 72 lone 10 99 - 9 - 9874/1.7=2, 9873/3.5=2 HB3 SER 107 - HE22 GLN 72 poor 9 91 - 10 - 9874/1.7=2, 9873/3.5=1 HB2 SER 107 - HE22 GLN 72 lone 7 91 - 8 - ~9874=1, 9874/1.7=1 HA ILE 61 - HE22 GLN 72 lone 7 79 - 9 - 9874/1.7=2, 9873/3.5=1 HB3 SER 4 - HE22 GLN 72 lone 6 100 - 6 - 9874/1.7=1 HA3 GLY 32 - HE22 GLN 72 lone 4 68 - 6 - ~11263=2 Peak 9877 from nnoeabs.peaks (0.63, 7.77, 120.55 ppm; 4.31 A): 3 out of 3 assignments used, quality = 0.86: QD2 LEU 12 + H GLN 72 OK 77 100 - 77 - 8785=24, 9878/2.9=20...(15) QD1 LEU 83 + H GLN 72 OK 24 81 - 29 - 9878/2.9=7, 8488/4.6=5...(9) QD1 ILE 90 + H GLN 72 OK 20 75 - 27 - 9878/2.9=6, 2.1/2856=4...(10) Peak 9885 from nnoeabs.peaks (0.79, 6.96, 110.41 ppm; 4.81 A): 6 out of 12 assignments used, quality = 0.91: QG2 VAL 69 + HE21 GLN 72 OK 78 99 - 80 - 2.1/9798=21, 8460=20...(15) HG2 LYS 52 + HE21 GLN 72 OK 27 100 - 27 - 2.9/9435=5, 2.9/9430=5...(8) QD1 ILE 67 + HE21 GLN 72 OK 15 99 - 16 - 9886/1.7=2, 2135/9798=2...(6) QD1 ILE 11 + HE21 GLN 72 OK 15 87 - 18 - 2.9/9869=3, ~9870=2...(6) QG2 ILE 90 + HE21 GLN 72 OK 14 99 - 14 - 2.1/7008=2, ~7016=2...(5) QD2 LEU 36 + HE21 GLN 72 OK 10 100 - 10 - 8238/1.7=2 HB3 LEU 55 - HE21 GLN 72 lone 8 91 - 9 - 4.0/6709=1 QG2 ILE 28 - HE21 GLN 72 lone 8 99 - 8 - 9886/1.7=1, 9859/6.8=1 QD2 LEU 109 - HE21 GLN 72 lone 6 65 - 9 - 2.1/10741=5 QG2 ILE 23 - HE21 GLN 72 lone 5 98 - 6 - QD1 ILE 23 - HE21 GLN 72 lone 4 65 - 6 - QG1 VAL 29 - HE21 GLN 72 lone 3 61 - 5 - Peak 9886 from nnoeabs.peaks (0.81, 7.06, 110.41 ppm; 4.51 A): 8 out of 17 assignments used, quality = 0.86: QG2 VAL 69 + HE22 GLN 72 OK 57 77 - 75 - 2.1/9870=16, ~9798=14...(14) HG2 LYS 52 + HE22 GLN 72 OK 23 96 - 24 - 9885/1.7=4, 2.9/9429=3...(7) QG2 VAL 102 + HE22 GLN 72 OK 17 77 - 22 - 4.0/7014=6, 10830/1.7=3...(8) QD1 LEU 17 + HE22 GLN 72 OK 15 82 - 18 - 2.1/9870=2, ~10830=2...(6) QD1 ILE 67 + HE22 GLN 72 OK 14 99 - 14 - 3.1/9870=3, 9885/1.7=2...(4) QD1 LEU 12 + HE22 GLN 72 OK 12 63 - 19 - 9868/3.5=5, 9862/4.5=3...(6) QD2 LEU 17 + HE22 GLN 72 OK 12 70 - 17 - 10830/1.7=2, 9868/3.5=2...(8) QG2 ILE 90 + HE22 GLN 72 OK 10 81 - 13 - 2.1/7016=2, 9885/1.7=2...(4) QD2 LEU 36 - HE22 GLN 72 poor 10 93 - 10 - 8238=2, 9885/1.7=2 QG2 VAL 6 - HE22 GLN 72 poor 8 79 - 11 - 2.1/9870=2, 2.1/7016=1...(5) QG2 ILE 28 - HE22 GLN 72 lone 7 82 - 8 - 4.0/9030=2, 9885/1.7=1 QD1 LEU 109 - HE22 GLN 72 lone 6 73 - 9 - 10741/1.7=3 QG2 VAL 25 - HE22 GLN 72 poor 6 61 - 11 - 2.1/8968=3, 9868/3.5=1 QG1 VAL 6 - HE22 GLN 72 lone 6 70 - 9 - 2.1/7016=1, 9868/3.5=1, ~7008=1 QG2 ILE 23 - HE22 GLN 72 lone 5 100 - 5 - HB2 LYS 84 - HE22 GLN 72 lone 4 79 - 5 - HG LEU 15 - HE22 GLN 72 lone 4 73 - 5 - Peak 9894 from nnoeabs.peaks (6.71, 8.38, 120.97 ppm; 4.42 A): 2 out of 8 assignments used, quality = 0.81: HD1 TRP 48 + H ALA 73 OK 77 100 - 78 - 8478/2.9=36, 2.6/9895=22...(13) HE22 GLN 27 + H ALA 73 OK 14 98 - 14 - 8478/2.9=5, 9913/4.6=2 HD1 TRP 48 - H GLU 110 poor 9 67 - 13 - 2.6/9895=4, 8506/2462=2...(5) HD22 ASN 78 - H ALA 73 poor 7 59 - 12 - 9913/4.6=5, 5.6/7036=2 HE22 GLN 27 - H GLU 110 lone 4 63 - 7 - 6346/5.0=1 HE21 GLN 89 - H ALA 73 lone 4 75 - 5 - 9913/4.6=1 HD22 ASN 78 - H GLU 110 lone 1 33 - 3 - 5.6/7107=1 HE21 GLN 89 - H GLU 110 lone 1 44 - 2 - Peak 9895 from nnoeabs.peaks (9.52, 8.38, 120.97 ppm; 5.33 A): 2 out of 2 assignments used, quality = 0.91: HE1 TRP 48 + H ALA 73 OK 89 95 - 94 - 8501/2.9=45, 8657/4.6=32...(16) HE1 TRP 48 + H GLU 110 OK 15 60 - 25 - 9308=4, 2.6/9894=3...(11) Peak 9901 from nnoeabs.peaks (0.49, 8.38, 120.97 ppm; 4.56 A): 4 out of 10 assignments used, quality = 0.96: HB2 LYS 52 + H ALA 73 OK 63 93 - 68 - 8495/2.9=10, 1.8/1527=9...(19) HG12 ILE 77 + H ALA 73 OK 61 99 - 61 - ~9978=11, 8495/2.9=9...(14) QD2 LEU 51 + H ALA 73 OK 52 96 - 54 - 10421=11, 9410/9902=10...(15) HG3 LYS 98 + H ALA 73 OK 38 95 - 40 - 8491/3.0=6, 8495/2.9=6...(12) QG2 VAL 14 - H ALA 73 OK 37 99 - 37 - 8090/2.9=10, 8491/3.0=6...(10) HG12 ILE 77 - H GLU 110 OK 21 66 - 33 - 2446=5, 2.1/2462=5...(8) HB2 LYS 52 - H GLU 110 OK 11 58 - 19 - 4.0/6653=2, 1.8/1527=2...(10) QD2 LEU 51 - H GLU 110 OK 11 61 - 18 - 1477/4.2=4, 1481/4.7=3...(4) QG2 VAL 14 - H GLU 110 lone 6 65 - 9 - 8090/4.2=1 HG3 LYS 98 - H GLU 110 lone 3 60 - 4 - Peak 9902 from nnoeabs.peaks (-0.15, 8.38, 120.97 ppm; 5.18 A): 2 out of 2 assignments used, quality = 0.83: QD2 LEU 70 + H ALA 73 OK 80 93 - 86 - 8496/2.9=44, 4.0/7023=25...(20) QD2 LEU 70 + H GLU 110 OK 15 58 - 26 - 4.0/7023=3, 4.9/6972=3...(9) Peak 9908 from nnoeabs.peaks (0.61, 8.47, 115.55 ppm; 5.29 A): 4 out of 4 assignments used, quality = 0.94: QD1 ILE 77 + H THR 74 OK 62 81 - 77 - 9978/3.6=15, 8494/3.6=14...(19) QD2 LEU 12 + H THR 74 OK 60 97 - 62 - 8490/3.6=22, 8494/3.6=19...(9) QD1 LEU 83 + H THR 74 OK 46 98 - 46 - 8494/3.6=10, 8490/3.6=9...(14) HB2 PRO 43 + H THR 74 OK 25 77 - 32 - 8497/3.0=4, 3.0/7046=3...(16) Peak 9910 from nnoeabs.peaks (2.27, 8.47, 115.55 ppm; 5.18 A): 4 out of 16 assignments used, quality = 0.98: HB3 GLU 75 + H THR 74 OK 65 100 - 66 - 4.0/7049=19...(17) HB2 GLU 75 + H THR 74 OK 65 100 - 66 - 4.0/7049=19...(17) HB3 GLN 72 + H THR 74 OK 62 100 - 62 - 3.0/7042=25, 4.6/7043=16...(11) HG2 GLN 72 + H THR 74 OK 49 93 - 53 - 4.1/7042=21, 5.1/7004=10...(11) HG3 GLU 54 - H THR 74 OK 27 97 - 28 - 1652=4, 9911/4.0=3...(14) HG2 GLN 86 - H THR 74 OK 16 99 - 16 - 9893/3.6=2, 8580/3.6=2...(5) HB2 GLN 86 - H THR 74 OK 14 99 - 14 - 9893/3.6=2, 8580/3.6=2...(4) HG2 GLU 101 - H THR 74 OK 14 100 - 14 - 10950/10500=2...(6) HG3 GLU 101 - H THR 74 OK 13 99 - 14 - 10950/10500=2...(6) HG3 GLU 94 - H THR 74 OK 11 90 - 12 - 2622/4.6=3, 7029/4.6=1 HG2 GLN 96 - H THR 74 OK 10 99 - 10 - 9893/3.6=1, 8580/3.6=1 HG2 GLN 49 - H THR 74 poor 10 88 - 11 - 3.5/9913=2, 4.9/7049=1 HB3 GLN 49 - H THR 74 poor 10 85 - 11 - 4.5/9913=2, 3.9/7049=2 HG2 GLN 89 - H THR 74 lone 7 79 - 9 - 3.5/9913=2 HB2 GLN 19 - H THR 74 lone 5 98 - 5 - HG3 GLN 89 - H THR 74 lone 5 59 - 8 - 3.5/9913=2 Peak 9913 from nnoeabs.peaks (6.71, 8.47, 115.55 ppm; 4.43 A): 3 out of 5 assignments used, quality = 0.90: HD1 TRP 48 + H THR 74 OK 83 98 - 85 - 2.6/8657=36, 8478/3.6=30...(12) HD22 ASN 78 + H THR 74 OK 30 75 - 40 - 8473/4.0=11, 1.7/7049=7...(11) HE22 GLN 27 + H THR 74 OK 12 91 - 13 - 8478/3.6=4, 9894/4.6=3...(5) HE21 GLN 89 - H THR 74 lone 9 88 - 10 - 11069/4.0=2, 9914/3.0=2 HE21 GLN 49 - H THR 74 poor 7 70 - 11 - 9363/4.6=2, 8482/4.0=1...(4) Peak 9944 from nnoeabs.peaks (6.74, 7.53, 118.75 ppm; 5.03 A): 3 out of 8 assignments used, quality = 0.94: HD22 ASN 78 + H GLU 75 OK 81 100 - 81 - 10496/3.0=21...(17) HE21 GLN 86 + H LEU 83 OK 55 92 - 60 - 10583/4.7=18...(12) HE21 GLN 49 + H GLU 75 OK 24 100 - 24 - 10496/3.0=7, 6569/4.0=3...(5) HE21 GLN 86 - H GLU 75 OK 20 95 - 21 - 10496/3.0=4, 7506=2...(8) HD22 ASN 78 - H LEU 83 OK 16 99 - 16 - 7128/4.6=4, 10583/4.7=2...(5) HE21 GLN 89 - H GLU 75 OK 14 100 - 13 - 10496/3.0=3, 11069/4.4=2...(4) HE21 GLN 89 - H LEU 83 OK 13 98 - 13 - 10583/4.7=5, 10138/3.0=1 HE21 GLN 49 - H LEU 83 OK 10 98 - 10 - 10583/4.7=3, 8318/4.0=2 Peak 9986 from nnoeabs.peaks (4.05, 7.57, 111.17 ppm; 4.79 A): 2 out of 3 assignments used, quality = 0.86: HA GLU 75 + HD21 ASN 78 OK 79 100 - 79 - 2358/3.5=29...(21) HA GLU 54 + HD21 ASN 78 OK 34 94 - 36 - 2477/3.5=10, 9987/1.7=8...(8) HB THR 8 - HD21 ASN 78 lone 8 85 - 9 - 9987/1.7=2, 2477/3.5=2...(4) Peak 9987 from nnoeabs.peaks (4.05, 6.75, 111.17 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.94: HA GLU 75 + HD22 ASN 78 OK 90 100 - 90 - 2358/3.5=37, 9986/1.7=32...(18) HA GLU 54 + HD22 ASN 78 OK 44 94 - 47 - 9986/1.7=14, 2477/3.5=14...(9) HB THR 8 - HD22 ASN 78 OK 12 85 - 13 - 9986/1.7=4, 2477/3.5=3...(4) Peak 9988 from nnoeabs.peaks (0.98, 8.45, 116.32 ppm; 5.07 A): 4 out of 14 assignments used, quality = 0.94: QG2 THR 37 + H LEU 55 OK 72 95 - 76 - 9176=23, 9189/4.6=17...(12) QG2 THR 74 + H ASN 78 OK 52 90 - 59 - 8473/5.6=12, 8515/5.6=12...(12) QG1 VAL 25 + H LEU 55 OK 39 97 - 41 - 8947/4.5=9, 11012/4.8=6...(10) HB2 LEU 15 + H LEU 55 OK 32 79 - 40 - 3.1/6706=7, 1.8/11188=7...(9) QG2 THR 37 - H ASN 78 OK 31 98 - 31 - 9176=9, 9187/4.1=5...(10) QG1 VAL 14 - H ASN 78 OK 22 65 - 33 - 2.1/8815=10, 4.2/8820=4...(10) QG2 THR 74 - H LEU 55 OK 22 87 - 25 - 8339/3.6=6, 4.2/10522=2...(9) QG1 VAL 25 - H ASN 78 OK 22 99 - 22 - 8515/5.6=3, 8154/4.1=3...(6) HB2 LEU 15 - H ASN 78 OK 17 82 - 21 - 4.0/8820=5, 1.8/11188=3...(9) HG13 ILE 28 - H LEU 55 OK 17 74 - 23 - 8339/3.6=3, 4.8/6708=2...(9) QG1 VAL 14 - H LEU 55 OK 17 63 - 26 - 2.1/8815=7, 4.2/8820=5...(6) HG13 ILE 28 - H ASN 78 OK 14 77 - 19 - 9990/4.1=2, 9991/4.1=2...(6) QG2 THR 33 - H LEU 55 poor 9 69 - 12 - 8340/4.6=1, 11012/4.8=1 QG2 THR 33 - H ASN 78 lone 4 71 - 5 - Peak 9993 from nnoeabs.peaks (6.95, 8.16, 121.94 ppm; 4.54 A): 6 out of 30 assignments used, quality = 0.67: HZ PHE 99 + H PHE 79 OK 33 97 - 34 - 9992/4.1=13, 8517/4.1=11...(6) HZ3 TRP 48 + H PHE 79 OK 18 100 - 18 - 9992/4.1=4, 10840/4.6=4...(5) H LEU 17 + H PHE 79 OK 17 87 - 20 - 3.6/7144=6, 9992/4.1=4...(5) HE21 GLN 72 + H PHE 79 OK 11 99 - 11 - 10840/4.6=2, 8517/4.1=2 HD22 ASN 108 + H LEU 109 OK 11 64 - 17 - 3.5/7140=9, 10741/4.7=8 H ALA 57 + H PHE 79 OK 10 73 - 14 - 6731/4.6=3, 10840/4.6=2...(5) HD22 ASN 108 - H PHE 79 lone 9 99 - 8 - 7339/4.6=1, 3.5/7140=1...(5) H ILE 61 - H PHE 79 lone 6 84 - 7 - 10840/4.6=2, 8517/4.1=1 HZ3 TRP 48 - H LEU 109 lone 6 65 - 9 - 2986/4.2=3, 2993/4.2=3 HE22 GLN 19 - H LEU 109 lone 5 63 - 8 - 10304/4.2=3, 2993/4.2=3 HD2 HIS 7 - H VAL 6 lone 5 60 - 9 - 8683/4.0=3, 8683/4.0=3 HE21 GLN 72 - H VAL 6 lone 4 59 - 7 - 9869/4.0=1, 7008/4.0=1 HD2 HIS 7 - H PHE 79 lone 4 99 - 4 - QE PHE 41 - H PHE 79 lone 4 91 - 4 - HE21 GLN 72 - H LEU 109 lone 4 63 - 6 - 10741/4.7=2 H ALA 57 - H LEU 109 lone 4 41 - 8 - 10741/4.7=2, 2986/4.2=1 H LEU 17 - H LEU 109 lone 3 51 - 6 - 6175/3.6=2, 2986/4.2=1 HE22 GLN 19 - H PHE 79 lone 3 99 - 3 - HD22 ASN 108 - H VAL 6 lone 3 60 - 5 - 4.5/2980=2 HD2 HIS 7 - H LEU 109 lone 3 63 - 4 - 10741/4.7=1 H ALA 57 - H VAL 6 lone 2 39 - 6 - 6729/3.0=2 HZ PHE 99 - H LEU 109 lone 2 61 - 4 - H ILE 61 - H LEU 109 lone 2 49 - 4 - 10741/4.7=1 QE PHE 41 - H LEU 109 lone 2 54 - 3 - 10741/4.7=1 HZ3 TRP 48 - H VAL 6 lone 2 61 - 3 - HZ PHE 99 - H VAL 6 lone 2 57 - 3 - H LEU 17 - H VAL 6 lone 2 48 - 3 - QE PHE 41 - H VAL 6 lone 1 51 - 2 - HE22 GLN 19 - H VAL 6 lone 1 60 - 1 - H ILE 61 - H VAL 6 lone 1 46 - 2 - Peak 9994 from nnoeabs.peaks (7.58, 8.16, 121.94 ppm; 5.13 A): 5 out of 18 assignments used, quality = 0.82: HD21 ASN 78 + H PHE 79 OK 52 92 - 56 - 3.5/2484=22, 3.5/2492=19...(5) H GLN 86 + H PHE 79 OK 27 87 - 32 - 7492/3.6=7, 7493/4.6=6...(7) H ASN 68 + H PHE 79 OK 27 99 - 27 - 6906=6, 4.6/6934=4...(9) H GLN 49 + H PHE 79 OK 17 97 - 18 - 9353/4.6=4, 4.6/7137=4...(5) H ARG 44 + H PHE 79 OK 15 99 - 15 - 3.6/11283=6, 6531/4.1=2 HD21 ASN 78 - H VAL 6 poor 6 52 - 11 - 3.5/2484=2, 4.5/2476=2...(4) HD21 ASN 78 - H LEU 109 lone 5 55 - 10 - 7124/4.2=2, 3.5/2484=2...(5) H ARG 44 - H LEU 109 lone 4 63 - 5 - 6527/4.0=1 H ASN 68 - H VAL 6 lone 4 60 - 6 - H GLN 49 - H LEU 109 lone 3 61 - 5 - 9365/4.2=1 HD22 ASN 87 - H LEU 109 lone 2 37 - 6 - ~7538=2, 7544/3.0=2 H GLN 86 - H VAL 6 lone 2 48 - 4 - HD22 ASN 87 - H PHE 79 lone 2 68 - 3 - H ARG 44 - H VAL 6 lone 2 60 - 3 - H GLN 49 - H VAL 6 lone 1 57 - 3 - H GLN 86 - H LEU 109 lone 1 51 - 3 - H ASN 68 - H LEU 109 lone 1 63 - 2 - HD22 ASN 87 - H VAL 6 lone 1 35 - 1 - Peak 9996 from nnoeabs.peaks (9.45, 8.16, 121.94 ppm; 5.35 A): 1 out of 3 assignments used, quality = 0.69: H GLN 81 + H PHE 79 OK 69 100 - 69 - 9985/3.6=35...(7) H GLN 81 - H VAL 6 lone 5 61 - 7 - 4.6/7156=3, 9985/2476=1 H GLN 81 - H LEU 109 lone 3 65 - 5 - 4.6/7156=1 Peak 10001 from nnoeabs.peaks (0.94, 8.88, 119.68 ppm; 4.97 A): 7 out of 7 assignments used, quality = 0.92: QG1 VAL 76 + H TRP 80 OK 61 100 - 62 - 3.2/7152=20...(16) HB2 LEU 15 + H TRP 80 OK 31 98 - 32 - 4.6/6157=5, 1.8/380=5...(8) QG1 VAL 14 + H TRP 80 OK 28 100 - 28 - 2.1/357=5, 363=4...(8) QG2 THR 74 + H TRP 80 OK 27 94 - 29 - 3.2/7152=8, 4.0/7154=4...(10) HG3 LYS 52 + H TRP 80 OK 18 100 - 18 - 10836/4.5=2, ~9999=2 HG13 ILE 28 + H TRP 80 OK 18 99 - 18 - 8121/8881=3, 10836/4.5=2...(6) QG1 VAL 25 + H TRP 80 OK 18 75 - 23 - 3.2/10318=4, 8975=3...(5) Peak 10002 from nnoeabs.peaks (0.61, 8.88, 119.68 ppm; 5.31 A): 4 out of 4 assignments used, quality = 0.95: QD1 LEU 83 + H TRP 80 OK 79 98 - 81 - 10004/2.9=22...(18) QD1 ILE 77 + H TRP 80 OK 44 81 - 55 - 3.9/7153=30, 9968/4.6=6...(11) QD2 LEU 12 + H TRP 80 OK 43 97 - 44 - 10835/4.5=8...(17) HB2 PRO 43 + H TRP 80 OK 17 77 - 22 - 2.3/7152=7, 3.0/7152=6...(5) Peak 10003 from nnoeabs.peaks (0.31, 8.88, 119.68 ppm; 4.53 A): 3 out of 5 assignments used, quality = 0.90: QG1 VAL 21 + H TRP 80 OK 70 100 - 70 - 11272/3.6=22...(12) QG2 VAL 76 + H TRP 80 OK 62 95 - 65 - 3.2/7152=17...(15) QD2 LEU 55 + H TRP 80 OK 16 92 - 18 - 8511/7153=2, 4.5/7154=2...(6) QG2 ILE 61 - H TRP 80 lone 7 82 - 9 - 9624/3.6=1, 9625/4.7=1 HB2 LYS 58 - H TRP 80 lone 2 57 - 3 - Peak 10009 from nnoeabs.peaks (8.88, 9.45, 118.83 ppm; 4.88 A): 1 out of 7 assignments used, quality = 1.00: * H TRP 80 + H GLN 81 OK 100 100 - 100 - 4.6=100 H GLU 101 - H GLN 81 OK 22 80 - 27 - 4.0/10192=7, 7261/4.6=5...(8) H LEU 15 - H GLN 81 OK 12 98 - 13 - 2519/3.6=3, 2539/4.6=2...(5) H SER 105 - H GLN 81 OK 12 94 - 13 - 10616/4.6=3, 2519/3.6=2...(5) H LYS 13 - H GLN 81 lone 6 79 - 7 - 2519/3.6=1, 10616/4.6=1...(4) H ALA 64 - H GLN 81 lone 5 69 - 8 - 2519/3.6=1, 10616/4.6=1 H ALA 24 - H GLN 81 lone 2 61 - 3 - Peak 10012 from nnoeabs.peaks (2.50, 7.21, 111.36 ppm; 4.89 A): 2 out of 5 assignments used, quality = 0.66: HG3 GLN 81 + HD21 ASN 85 OK 43 100 - 43 - 10013/1.7=16...(7) HG3 GLN 86 + HD21 ASN 85 OK 40 100 - 40 - 10013/1.7=16...(7) HE3 LYS 13 - HD21 ASN 85 lone 5 95 - 5 - 10013/1.7=2 HB3 TYR 39 - HD21 ASN 85 lone 5 99 - 5 - 10013/1.7=2 HB2 ASP 53 - HD21 ASN 85 lone 3 91 - 4 - 10013/1.7=1 Peak 10013 from nnoeabs.peaks (2.50, 7.98, 111.36 ppm; 5.16 A): 2 out of 5 assignments used, quality = 0.75: HG3 GLN 86 + HD22 ASN 85 OK 51 100 - 51 - 10012/1.7=18, 10644=13...(8) HG3 GLN 81 + HD22 ASN 85 OK 50 99 - 51 - 10012/1.7=19, 10644=14...(7) HB3 TYR 39 - HD22 ASN 85 lone 5 100 - 5 - 10012/1.7=2, 10010/3.5=1 HE3 LYS 13 - HD22 ASN 85 lone 5 91 - 5 - 10012/1.7=2, 10384/10015=1 HB2 ASP 53 - HD22 ASN 85 lone 4 85 - 4 - 10012/1.7=2 Peak 10014 from nnoeabs.peaks (4.41, 7.21, 111.36 ppm; 4.36 A): 2 out of 6 assignments used, quality = 0.78: HA ASP 82 + HD21 ASN 85 OK 74 100 - 74 - 10389/1.7=36, 10386=30...(8) HA ASN 78 + HD21 ASN 85 OK 15 71 - 22 - 3.0/7481=7, 2473/3.5=5...(5) HA2 GLY 32 - HD21 ASN 85 lone 6 61 - 9 - 10015/1.7=4, 3.0/7483=3, ~926=2 HA VAL 103 - HD21 ASN 85 lone 4 84 - 5 - 10729=1 HA GLU 101 - HD21 ASN 85 lone 3 99 - 3 - HA VAL 21 - HD21 ASN 85 lone 1 71 - 2 - Peak 10015 from nnoeabs.peaks (4.42, 7.98, 111.36 ppm; 4.16 A): 1 out of 5 assignments used, quality = 0.69: HA ASP 82 + HD22 ASN 85 OK 69 99 - 70 - 10389=37, 10014/1.7=25...(8) HA2 GLY 32 - HD22 ASN 85 lone 8 84 - 9 - 10014/1.7=2, 922=2...(4) HA GLU 101 - HD22 ASN 85 lone 2 100 - 2 - HA VAL 103 - HD22 ASN 85 lone 2 61 - 3 - 10014/1.7=1 HA VAL 21 - HD22 ASN 85 lone 1 91 - 1 - Peak 10020 from nnoeabs.peaks (3.81, 7.56, 116.39 ppm; 4.81 A): 3 out of 11 assignments used, quality = 0.68: HA LYS 84 + H GLN 86 OK 51 100 - 52 - 3.6/7491=29...(4) HB2 PHE 79 + H GLN 86 OK 19 95 - 20 - 1.8/10021=5, 4.1/9994=3...(6) HA ALA 73 + H GLN 86 OK 18 100 - 18 - 10051/4.5=4, 2326/4.0=3...(7) HA ARG 44 - H GLN 86 poor 7 63 - 11 - 1259/4.6=3, 3.6/7491=2...(4) HA LYS 98 - H GLN 86 lone 6 100 - 6 - 10051/4.5=2 HB3 TRP 16 - H GLN 86 lone 5 81 - 6 - 10051/4.5=2 HA TRP 80 - H GLN 86 lone 5 68 - 8 - 3.6/10618=2 HA3 GLY 32 - H GLN 86 lone 4 81 - 5 - 7463/4.6=2, ~6403=1, 10051/4.5=1 HB2 SER 105 - H GLN 86 lone 4 100 - 4 - 10051/4.5=1 HB3 SER 105 - H GLN 86 lone 4 100 - 4 - 10051/4.5=1 HA3 GLY 97 - H GLN 86 lone 3 61 - 4 - 1.8/10021=2 Peak 10021 from nnoeabs.peaks (3.69, 7.56, 116.39 ppm; 4.41 A): 4 out of 9 assignments used, quality = 0.59: HA LEU 83 + H GLN 86 OK 32 100 - 32 - 10030/6.8=5, 10525=5...(10) HA GLN 96 + H GLN 86 OK 18 100 - 18 - 3.0/7203=3, 10030/6.8=3...(9) HA GLN 50 + H GLN 86 OK 17 100 - 17 - 3.0/8320=7, 1399/5.0=2...(5) HB3 PHE 79 + H GLN 86 OK 12 82 - 15 - 1.8/10020=5, 4.1/9994=3 HA GLU 63 - H GLN 86 poor 10 92 - 11 - 3.0/7491=2, 10025/4.0=1 HD2 PRO 35 - H GLN 86 lone 6 100 - 6 - HA2 GLY 97 - H GLN 86 lone 5 81 - 6 - HA LEU 55 - H GLN 86 lone 4 97 - 4 - HB3 SER 38 - H GLN 86 lone 3 100 - 3 - Peak 10029 from nnoeabs.peaks (2.90, 6.76, 112.58 ppm; 4.53 A): 4 out of 16 assignments used, quality = 0.86: HE2 LYS 88 + HE21 GLN 86 OK 43 96 - 45 - 10678/1.7=7, 3.0/10044=7...(12) HE3 LYS 88 + HE21 GLN 86 OK 41 98 - 42 - 10678/1.7=7, 3.0/10044=7...(11) HB3 ASN 78 + HE21 GLN 86 OK 38 100 - 38 - 2491=7, 1.8/2483=6...(11) HB2 ASN 85 + HE21 GLN 86 OK 31 100 - 31 - 4.4/7506=10, 10010/3.5=8...(7) HE3 LYS 88 - HE21 GLN 89 poor 9 51 - 17 - 3.0/10676=3, 3.0/10676=3...(7) HE2 LYS 88 - HE21 GLN 89 poor 8 49 - 17 - 3.0/10676=3, 3.0/10676=3...(7) HD3 ARG 66 - HE21 GLN 86 lone 5 99 - 5 - HB3 ASN 78 - HE21 GLN 89 lone 5 54 - 9 - 1.8/2483=2, 2491=2, 3.0/2475=1 HE2 LYS 58 - HE21 GLN 86 lone 5 73 - 7 - HB2 PHE 104 - HE21 GLN 86 lone 4 63 - 7 - ~10031=1, 10031/1.7=1 HB3 PHE 104 - HE21 GLN 86 lone 4 59 - 7 - ~10031=1, 10031/1.7=1 HB2 ASN 85 - HE21 GLN 89 lone 2 54 - 4 - HE2 LYS 58 - HE21 GLN 89 lone 2 33 - 5 - HD3 ARG 66 - HE21 GLN 89 lone 1 53 - 2 - HB2 PHE 104 - HE21 GLN 89 lone 1 28 - 2 - HB3 PHE 104 - HE21 GLN 89 lone 1 26 - 2 - Peak 10030 from nnoeabs.peaks (3.69, 7.27, 112.58 ppm; 4.62 A): 5 out of 9 assignments used, quality = 0.84: HA LEU 83 + HE22 GLN 86 OK 63 100 - 63 - 10695=17, 3.8/10049=16...(12) HA GLN 96 + HE22 GLN 86 OK 35 100 - 35 - 3.6/10141=6, 11258=6...(12) HA GLN 50 + HE22 GLN 86 OK 16 100 - 16 - 10138/1.7=3, 1399/3.5=3...(5) HA2 GLY 97 + HE22 GLN 86 OK 13 81 - 16 - 3.0/10141=6, 3.6/10142=2...(4) HB3 PHE 79 + HE22 GLN 86 OK 11 82 - 13 - 11096/10049=2...(4) HA GLU 63 - HE22 GLN 86 poor 10 92 - 10 - 10138/1.7=2, 10026/3.5=2...(4) HD2 PRO 35 - HE22 GLN 86 lone 9 100 - 9 - 10138/1.7=2 HA LEU 55 - HE22 GLN 86 lone 7 97 - 7 - 10138/1.7=1, 11258=1 HB3 SER 38 - HE22 GLN 86 lone 4 100 - 4 - Peak 10031 from nnoeabs.peaks (2.92, 7.27, 112.58 ppm; 4.94 A): 5 out of 12 assignments used, quality = 0.82: HE3 LYS 88 + HE22 GLN 86 OK 34 65 - 53 - 1.8/10678=8, 3.0/10047=8...(14) HB3 ASN 78 + HE22 GLN 86 OK 34 95 - 36 - 2491/1.7=6, ~2483=5...(11) HB2 ASN 85 + HE22 GLN 86 OK 29 92 - 32 - 4.4/7503=14, 10010/3.5=8...(6) HB3 ASP 82 + HE22 GLN 86 OK 27 92 - 30 - 1.8/10032=13, ~10033=9...(5) HE2 LYS 52 + HE22 GLN 86 OK 19 85 - 22 - ~9431=4, ~9436=4...(8) HB2 PHE 104 - HE22 GLN 86 lone 9 98 - 9 - 10373=1, 1.8/10373=1 HB3 PHE 104 - HE22 GLN 86 lone 9 96 - 9 - 10373=1, 1.8/10373=1 HE2 LYS 31 - HE22 GLN 86 lone 7 91 - 7 - 5.8/7515=2 HE3 LYS 31 - HE22 GLN 86 lone 7 91 - 7 - 5.8/7515=2 HD3 ARG 66 - HE22 GLN 86 lone 6 96 - 6 - HB2 ASN 71 - HE22 GLN 86 lone 2 85 - 3 - ~10091=1 HB3 HIS 111 - HE22 GLN 86 lone 1 81 - 1 - Peak 10032 from nnoeabs.peaks (2.69, 7.27, 112.58 ppm; 4.63 A): 3 out of 5 assignments used, quality = 0.57: HB2 ASN 87 + HE22 GLN 86 OK 27 100 - 27 - 10033/1.7=12, 3.0/7515=8...(4) HB2 ASP 82 + HE22 GLN 86 OK 26 96 - 27 - 10033/1.7=11, 10379=8...(4) HE2 LYS 84 + HE22 GLN 86 OK 22 100 - 22 - 10033/1.7=10, ~10435=3...(6) HB3 PHE 10 - HE22 GLN 86 poor 8 68 - 12 - 10033/1.7=4, ~10435=2...(5) HB2 PHE 40 - HE22 GLN 86 lone 5 73 - 7 - 10033/1.7=2, 10379=2 Peak 10033 from nnoeabs.peaks (2.69, 6.76, 112.58 ppm; 4.39 A): 3 out of 10 assignments used, quality = 0.54: HB2 ASN 87 + HE21 GLN 86 OK 25 100 - 25 - 10032/1.7=11, ~7515=5...(5) HB2 ASP 82 + HE21 GLN 86 OK 23 96 - 24 - 10032/1.7=10, 4.3/9944=5...(5) HE2 LYS 84 + HE21 GLN 86 OK 21 100 - 21 - 10032/1.7=9, 1.8/10435=4...(6) HB3 PHE 10 - HE21 GLN 86 poor 8 68 - 11 - 10032/1.7=4, 1.8/10435=2...(4) HB2 PHE 40 - HE21 GLN 86 lone 4 73 - 5 - 10032/1.7=2 HB2 ASP 82 - HE21 GLN 89 lone 2 49 - 3 - 4.3/9944=1 HE2 LYS 84 - HE21 GLN 89 lone 2 55 - 3 - HB2 ASN 87 - HE21 GLN 89 lone 1 55 - 2 - HB3 PHE 10 - HE21 GLN 89 lone 0 30 - 2 - HB2 PHE 40 - HE21 GLN 89 lone 0 33 - 1 - Peak 10044 from nnoeabs.peaks (1.52, 6.76, 112.58 ppm; 4.47 A): 7 out of 18 assignments used, quality = 0.92: HD2 LYS 88 + HE21 GLN 86 OK 48 100 - 48 - 10047/1.7=7, 3.0/10029=7...(12) HD3 LYS 88 + HE21 GLN 86 OK 48 100 - 48 - 10047/1.7=7, 3.0/10029=7...(12) HB3 LEU 83 + HE21 GLN 86 OK 44 71 - 62 - 3.1/10583=21, ~10049=12...(10) HB3 LYS 84 + HE21 GLN 86 OK 16 100 - 16 - 5.0/10033=5, 10047/1.7=3...(5) HD3 LYS 88 + HE21 GLN 89 OK 15 55 - 28 - 10676=4, 1.8/10676=3...(13) HD2 LYS 88 + HE21 GLN 89 OK 15 55 - 28 - 10676=4, 1.8/10676=3...(13) HG LEU 12 + HE21 GLN 86 OK 11 100 - 11 - 10047/1.7=2, 10669/4.6=2...(6) QB ALA 73 - HE21 GLN 86 lone 10 100 - 10 - 10047/1.7=2, 9893/3.5=2...(4) HB3 LEU 83 - HE21 GLN 89 poor 5 32 - 15 - 3.1/10583=6, ~10588=2...(6) HG LEU 109 - HE21 GLN 86 lone 4 99 - 4 - HG LEU 12 - HE21 GLN 89 lone 3 54 - 6 - HB3 LYS 58 - HE21 GLN 86 lone 3 79 - 3 - QB ALA 73 - HE21 GLN 89 lone 3 55 - 5 - HB3 LYS 84 - HE21 GLN 89 lone 2 54 - 4 - HB3 LEU 109 - HE21 GLN 86 lone 2 75 - 2 - HG LEU 109 - HE21 GLN 89 lone 1 52 - 2 - HB3 LYS 58 - HE21 GLN 89 lone 1 37 - 2 - HB3 LEU 109 - HE21 GLN 89 lone 1 35 - 2 - Peak 10046 from nnoeabs.peaks (0.57, 6.76, 112.58 ppm; 3.78 A): 3 out of 8 assignments used, quality = 0.76: QD2 LEU 83 + HE21 GLN 86 OK 59 100 - 60 - 10583=23, 10049/1.7=17...(11) QD1 LEU 83 + HE21 GLN 86 OK 35 70 - 50 - 2.1/10583=19, ~10049=11...(8) QD2 LEU 83 + HE21 GLN 89 OK 11 54 - 20 - 10583=7, 10588/1.7=3...(6) QD1 ILE 77 - HE21 GLN 86 lone 7 94 - 7 - 10049/1.7=3, 10039/4.6=1 HB2 PRO 43 - HE21 GLN 86 lone 5 96 - 5 - 10049/1.7=2 QD1 LEU 83 - HE21 GLN 89 poor 4 31 - 13 - 2.1/10583=6, ~10588=2 QD1 ILE 77 - HE21 GLN 89 lone 1 47 - 2 - HB2 PRO 43 - HE21 GLN 89 lone 1 49 - 1 - Peak 10047 from nnoeabs.peaks (1.51, 7.27, 112.58 ppm; 5.50 A): 5 out of 11 assignments used, quality = 0.87: HD2 LYS 88 + HE22 GLN 86 OK 53 99 - 53 - 10044/1.7=10, ~10044=8...(11) HD3 LYS 88 + HE22 GLN 86 OK 53 99 - 53 - 10044/1.7=10, ~10044=8...(11) HB3 LYS 84 + HE22 GLN 86 OK 20 100 - 20 - 5.0/10032=7, 10044/1.7=3...(6) HG LEU 12 + HE22 GLN 86 OK 15 96 - 15 - 10669/4.6=3, 10044/1.7=2...(6) QB ALA 73 + HE22 GLN 86 OK 14 98 - 14 - 9893/3.5=2, 10044/1.7=2...(4) HD3 LYS 13 - HE22 GLN 86 lone 7 70 - 10 - 3.0/7519=2, ~7511=2, 8791/3.5=1 HD2 LYS 13 - HE22 GLN 86 lone 7 70 - 10 - 3.0/7519=2, ~7511=2, 8791/3.5=1 HG2 PRO 43 - HE22 GLN 86 lone 6 73 - 8 - 2.3/10049=2, ~10046=2 HG LEU 109 - HE22 GLN 86 lone 5 88 - 5 - HB3 LEU 51 - HE22 GLN 86 lone 4 81 - 5 - HB2 LEU 109 - HE22 GLN 86 lone 2 68 - 3 - Peak 10049 from nnoeabs.peaks (0.57, 7.27, 112.58 ppm; 4.14 A): 2 out of 4 assignments used, quality = 0.75: QD2 LEU 83 + HE22 GLN 86 OK 60 100 - 60 - 10583/1.7=24, 10587=12...(10) QD1 LEU 83 + HE22 GLN 86 OK 38 70 - 55 - ~10583=16, ~10046=13...(8) QD1 ILE 77 - HE22 GLN 86 lone 9 94 - 10 - 10046/1.7=2, 10039/4.6=1, 9969=1 HB2 PRO 43 - HE22 GLN 86 lone 6 96 - 6 - 10046/1.7=2 Peak 10050 from nnoeabs.peaks (1.35, 8.09, 117.37 ppm; 5.25 A): 5 out of 10 assignments used, quality = 0.81: HG3 LYS 88 + H ASN 87 OK 38 79 - 49 - 4.9/7549=23, 10038/4.6=9...(8) HD3 LYS 84 + H ASN 87 OK 30 91 - 34 - 5.4/10051=14, 3.0/7531=8...(7) HG3 LYS 84 + H ASN 87 OK 30 85 - 35 - 4.0/10051=19, 3.8/7531=7...(6) HG LEU 83 + H ASN 87 OK 26 100 - 26 - 7559/4.6=6, 10038/4.6=5...(8) HG3 LYS 31 + H ASN 87 OK 15 92 - 16 - 868/3.6=3, 868/2.9=2...(7) HD3 LYS 58 - H ASN 87 lone 8 99 - 8 - 10042/4.9=1, 10038/4.6=1 QB ALA 64 - H ASN 87 lone 7 85 - 8 - 9695/4.5=1, 8406/4.6=1 QB ALA 93 - H ASN 87 lone 6 61 - 10 - 10097/4.5=2, 10094/4.6=2 HG LEU 17 - H ASN 87 lone 5 71 - 7 - 3.0/7525=1 QB ALA 3 - H ASN 87 lone 2 68 - 2 - Peak 10051 from nnoeabs.peaks (3.81, 8.09, 117.37 ppm; 4.01 A): 2 out of 11 assignments used, quality = 0.65: HA LYS 84 + H ASN 87 OK 59 100 - 59 - 10663=19, 10052/2.9=13...(11) HA ALA 73 + H ASN 87 OK 15 100 - 15 - 10052/2.9=3, 10020/4.5=2...(4) HB3 TRP 16 - H ASN 87 poor 9 81 - 11 - 10052/2.9=4, 1.8/7532=2 HB2 PHE 79 - H ASN 87 lone 8 95 - 8 - 10020/4.5=3, 10052/2.9=2 HA LYS 98 - H ASN 87 lone 7 100 - 7 - 10052/2.9=2, 10053/4.6=1 HB2 SER 105 - H ASN 87 lone 5 100 - 5 - 10052/2.9=1 HB3 SER 105 - H ASN 87 lone 5 100 - 5 - 10052/2.9=1 HA3 GLY 32 - H ASN 87 lone 4 81 - 5 - 10052/2.9=1 HA TRP 80 - H ASN 87 lone 3 68 - 4 - HA ARG 44 - H ASN 87 lone 2 63 - 3 - HA3 GLY 97 - H ASN 87 lone 1 61 - 1 - Peak 10053 from nnoeabs.peaks (3.82, 8.04, 118.59 ppm; 4.68 A): 4 out of 9 assignments used, quality = 0.77: HA LYS 84 + H LYS 88 OK 65 99 - 67 - 10052/3.6=15...(19) HA ALA 73 + H LYS 88 OK 17 100 - 17 - 10052/3.6=4, 10051/4.6=3...(4) HB2 PHE 79 + H LYS 88 OK 13 84 - 15 - 1.8/10054=3, 10052/3.6=2...(7) HA LYS 98 + H LYS 88 OK 10 100 - 10 - 3.0/7559=2, 10052/3.6=2...(4) HB3 TRP 16 - H LYS 88 poor 7 63 - 11 - 10052/3.6=4, 10051/4.6=2 HB2 SER 105 - H LYS 88 lone 5 100 - 5 - 10052/3.6=1, 10051/4.6=1 HB3 SER 105 - H LYS 88 lone 5 100 - 5 - 10052/3.6=1, 10051/4.6=1 HA3 GLY 32 - H LYS 88 lone 4 93 - 4 - 10052/3.6=1 HB3 SER 107 - H LYS 88 lone 1 71 - 2 - Peak 10054 from nnoeabs.peaks (3.69, 8.04, 118.59 ppm; 4.55 A): 5 out of 10 assignments used, quality = 0.91: HA LEU 83 + H LYS 88 OK 73 100 - 73 - 11197=29, 3.8/10594=19...(16) HA GLN 50 + H LYS 88 OK 45 99 - 45 - 1389=10, 3.0/1412=6...(12) HA GLN 96 + H LYS 88 OK 22 100 - 22 - 10061/3.9=4, 10063/3.9=3...(9) HB3 PHE 79 + H LYS 88 OK 14 88 - 15 - 1.8/10053=4...(4) HA GLU 63 + H LYS 88 OK 13 96 - 14 - 1964/3.9=3, 10061/3.9=3...(4) HA LEU 55 - H LYS 88 lone 9 94 - 10 - 10063/3.9=1, 10061/3.9=1 HD2 PRO 35 - H LYS 88 lone 7 100 - 7 - HA2 GLY 97 - H LYS 88 lone 5 87 - 6 - 10061/3.9=1 HB3 SER 38 - H LYS 88 lone 5 99 - 5 - HB3 SER 34 - H LYS 88 lone 2 63 - 3 - Peak 10055 from nnoeabs.peaks (8.79, 8.09, 117.37 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.49: H ASN 85 + H ASN 87 OK 49 92 - 53 - 4.6/7504=28...(5) H ILE 90 - H ASN 87 lone 9 100 - 9 - 4.7/7525=3, 7491/4.5=2 H GLU 63 - H ASN 87 lone 7 99 - 7 - 10018/4.9=2, 7491/4.5=2 H ILE 23 - H ASN 87 lone 5 95 - 6 - 10018/4.9=1 Peak 10068 from nnoeabs.peaks (1.84, 8.04, 118.59 ppm; 4.63 A): 7 out of 11 assignments used, quality = 0.94: HB3 GLN 86 + H LYS 88 OK 66 100 - 66 - 4.6/7549=20, 3344/3.6=9...(17) HB2 GLN 89 + H LYS 88 OK 47 90 - 53 - 3499/4.6=18, 3.0/7555=10...(14) HB3 GLU 110 + H LYS 88 OK 26 99 - 26 - 3.6/7564=4, 10038/4.9=3...(9) HB3 LEU 12 + H LYS 88 OK 25 84 - 30 - 1.8/7558=4, 10077/3.9=4...(12) HB VAL 76 + H LYS 88 OK 22 99 - 23 - 4.4/7564=5, 2405/4.6=2...(9) HB3 GLN 96 + H LYS 88 OK 14 65 - 21 - 3.0/10054=4, 10137/4.9=3...(8) HB ILE 67 + H LYS 88 OK 12 85 - 14 - 10087/3.9=2, 10077/3.9=2...(6) HB2 LEU 17 - H LYS 88 poor 10 90 - 11 - 10077/3.9=2, 10086/4.9=1 HB3 GLU 56 - H LYS 88 lone 8 100 - 7 - HB VAL 29 - H LYS 88 lone 5 88 - 5 - HB VAL 103 - H LYS 88 lone 2 71 - 2 - Peak 10069 from nnoeabs.peaks (2.28, 8.04, 118.59 ppm; 4.56 A): 5 out of 15 assignments used, quality = 0.95: HB2 GLN 86 + H LYS 88 OK 56 98 - 58 - 4.6/7549=20...(16) HG2 GLN 86 + H LYS 88 OK 52 100 - 53 - 4.9/7549=19, 3.0/10068=9...(14) HG2 GLN 49 + H LYS 88 OK 39 92 - 42 - 1380=12, 1.8/1388=9...(8) HB3 GLN 49 + H LYS 88 OK 37 81 - 46 - 1372=10, 2.9/1380=9...(11) HG2 GLN 89 + H LYS 88 OK 34 73 - 47 - 4.9/7566=13, 4.0/7555=8...(14) HG2 GLN 96 - H LYS 88 OK 24 98 - 24 - 4.2/10054=3, 3.0/7557=2...(10) HB2 GLN 19 - H LYS 88 OK 18 96 - 18 - 3.0/7555=2, 10037/4.9=2...(7) HB2 GLU 75 - H LYS 88 OK 15 99 - 15 - 3342/4.6=2, 10037/4.9=1...(4) HB3 GLU 75 - H LYS 88 OK 15 100 - 15 - 3342/4.6=2, 10037/4.9=1...(4) HG3 GLU 54 - H LYS 88 OK 13 95 - 13 - 8347/7.4=2, 8347/7.4=2...(5) HG3 GLU 94 - H LYS 88 OK 10 85 - 12 - 10116/4.9=4, 10078/3.9=1 HB3 GLN 72 - H LYS 88 lone 7 100 - 7 - HG2 GLN 72 - H LYS 88 lone 6 96 - 7 - HG2 GLU 101 - H LYS 88 lone 4 100 - 4 - HG3 GLU 101 - H LYS 88 lone 4 100 - 4 - Peak 10070 from nnoeabs.peaks (0.57, 8.04, 118.59 ppm; 4.59 A): 2 out of 4 assignments used, quality = 0.96: QD2 LEU 83 + H LYS 88 OK 91 99 - 91 - 10594=32, 10071/3.0=23...(20) QD1 LEU 83 + H LYS 88 OK 60 77 - 78 - 2.1/10594=27...(15) QD1 ILE 77 - H LYS 88 OK 33 97 - 34 - 10789/3.9=6, 10075/4.9=5...(10) HB2 PRO 43 - H LYS 88 OK 20 98 - 20 - 10071/3.0=3, 10075/4.9=3...(7) Peak 10091 from nnoeabs.peaks (4.58, 6.74, 112.17 ppm; 5.08 A): 0 out of 14 assignments used, low quality = 0.17: HB THR 37 - HE21 GLN 89 OK 17 97 - 18 - 9172/1.7=9, ~8266=6, ~9188=2 HA ASN 71 - HE21 GLN 89 lone 4 95 - 4 - HA ASP 18 - HE21 GLN 89 lone 4 87 - 4 - 4.7/7586=2 HA ILE 11 - HE21 GLN 89 lone 3 99 - 3 - HA THR 8 - HE21 GLN 89 lone 3 96 - 3 - 3.2/8026=1 HA ASN 71 - HE21 GLN 86 lone 2 48 - 4 - HA PHE 41 - HE21 GLN 89 lone 2 65 - 2 - HA ILE 11 - HE21 GLN 86 lone 1 53 - 2 - HA ASP 65 - HE21 GLN 89 lone 1 75 - 1 - HA ASP 65 - HE21 GLN 86 lone 1 35 - 3 - HA ASP 18 - HE21 GLN 86 lone 1 42 - 2 - HB THR 37 - HE21 GLN 86 lone 1 50 - 2 - HA THR 8 - HE21 GLN 86 lone 1 49 - 1 - HA PHE 41 - HE21 GLN 86 lone 0 29 - 1 - Peak 10092 from nnoeabs.peaks (2.15, 8.27, 119.85 ppm; 4.96 A): 3 out of 9 assignments used, quality = 0.95: HB3 GLU 94 + H ALA 93 OK 76 100 - 76 - 3.9/7177=33, ~10095=18...(12) HG2 GLU 94 + H ALA 93 OK 67 100 - 67 - 4.9/7177=27...(11) HB3 GLU 54 + H ALA 93 OK 35 100 - 35 - 8518/2.9=7, 3.0/7172=7...(11) HG12 ILE 90 - H ALA 93 OK 12 97 - 13 - 7183/4.6=5, 8518/2.9=3 HG3 GLU 63 - H ALA 93 lone 9 88 - 10 - ~10689=2, 9674/3.0=2...(4) HG2 GLU 63 - H ALA 93 lone 9 87 - 10 - ~10689=2, 9674/3.0=2...(4) HG2 GLU 110 - H ALA 93 lone 7 96 - 7 - ~10094=1, 8518/2.9=1, ~2583=1 HB2 PRO 35 - H ALA 93 lone 3 70 - 4 - HG3 GLN 27 - H ALA 93 lone 1 68 - 2 - Peak 10108 from nnoeabs.peaks (0.67, 7.65, 119.59 ppm; 4.73 A): 3 out of 3 assignments used, quality = 0.83: QD1 ILE 90 + H GLU 94 OK 69 99 - 70 - 10115/4.9=20...(16) QG2 VAL 21 + H GLU 94 OK 28 81 - 34 - 2.1/10109=14...(6) QD1 ILE 28 + H GLU 94 OK 24 97 - 24 - 10115/4.9=6, 10118/4.9=5...(8) Peak 10109 from nnoeabs.peaks (-0.01, 7.65, 119.59 ppm; 4.79 A): 2 out of 2 assignments used, quality = 0.61: QB ALA 95 + H GLU 94 OK 47 98 - 48 - 2.9/7185=23, 3.7/7186=18...(7) HB VAL 21 + H GLU 94 OK 27 99 - 27 - 2.1/10108=9, 7197/4.6=9...(6) Peak 10121 from nnoeabs.peaks (0.68, 7.54, 124.41 ppm; 5.06 A): 3 out of 3 assignments used, quality = 0.92: QD1 ILE 90 + H ALA 95 OK 73 95 - 77 - 8522/2.9=21, 11184=21...(14) QG2 VAL 21 + H ALA 95 OK 58 93 - 62 - 10124/2.9=18...(8) QD1 ILE 28 + H ALA 95 OK 29 100 - 29 - 10124/2.9=6, 8522/2.9=6...(8) Peak 10135 from nnoeabs.peaks (1.31, 7.97, 115.44 ppm; 4.83 A): 5 out of 7 assignments used, quality = 0.93: QB ALA 93 + H GLN 96 OK 78 100 - 78 - 10099=27, 2.1/7200=25...(10) HG3 LYS 88 + H GLN 96 OK 36 99 - 37 - 10137/4.0=6, 10136/4.0=6...(12) HG2 ARG 66 + H GLN 96 OK 31 92 - 34 - 8523/3.6=6, 2.9/7207=5...(10) HB3 LYS 98 + H GLN 96 OK 22 100 - 22 - 8523/3.6=10, 10139/4.6=5...(4) HG2 LYS 58 + H GLN 96 OK 11 77 - 14 - 9563/3.0=3, ~9565=2...(5) HB2 LYS 13 - H GLN 96 lone 9 100 - 9 - 8523/3.6=2, 10139/4.6=1...(4) HB ILE 61 - H GLN 96 lone 6 61 - 10 - ~9506=2, ~9625=2...(4) Peak 10138 from nnoeabs.peaks (3.70, 6.76, 112.58 ppm; 4.64 A): 4 out of 18 assignments used, quality = 0.79: HA LEU 83 + HE21 GLN 86 OK 56 98 - 58 - 3.8/10583=19...(10) HA GLN 96 + HE21 GLN 89 OK 26 54 - 49 - 2639/1.7=7, ~11186=6...(23) HA GLN 96 + HE21 GLN 86 OK 22 100 - 22 - 10030/1.7=8, 10026/3.5=3...(7) HA GLN 50 + HE21 GLN 86 OK 16 100 - 16 - 10030/1.7=4, 1399/3.5=3...(5) HB3 PHE 79 - HE21 GLN 86 poor 9 71 - 13 - 10579/10583=3...(4) HA GLU 63 - HE21 GLN 86 poor 9 84 - 10 - 10030/1.7=2, 10026/3.5=1...(5) HA2 GLY 97 - HE21 GLN 86 poor 9 70 - 13 - ~10141=5, 10030/1.7=3 HD2 PRO 35 - HE21 GLN 86 lone 8 100 - 7 - 10030/1.7=2 HA LEU 83 - HE21 GLN 89 poor 7 51 - 13 - 3.8/10583=6, 3.0/9944=2 HA LEU 55 - HE21 GLN 86 lone 6 99 - 6 - 10030/1.7=2 HB3 SER 38 - HE21 GLN 86 lone 4 100 - 4 - 10030/1.7=1 HA2 GLY 97 - HE21 GLN 89 poor 4 31 - 13 - ~2682=3, 2678/1.7=2...(4) HA GLN 50 - HE21 GLN 89 lone 2 55 - 3 - HA GLU 63 - HE21 GLN 89 lone 2 40 - 4 - HA LEU 55 - HE21 GLN 89 lone 1 53 - 3 - HD2 PRO 35 - HE21 GLN 89 lone 1 54 - 2 - HB3 PHE 79 - HE21 GLN 89 lone 1 32 - 2 - HB3 SER 38 - HE21 GLN 89 lone 1 55 - 1 - Peak 10139 from nnoeabs.peaks (1.31, 7.43, 103.99 ppm; 5.11 A): 6 out of 7 assignments used, quality = 0.90: QB ALA 93 + H GLY 97 OK 58 100 - 58 - 4.9/8520=24...(6) HB3 LYS 98 + H GLY 97 OK 45 100 - 45 - 3.8/7243=30...(6) HG3 LYS 88 + H GLY 97 OK 29 100 - 29 - 10137/4.1=7, 10136/4.1=6...(7) HG2 ARG 66 + H GLY 97 OK 21 87 - 24 - 7248/4.5=6, 10136/4.1=6...(5) HG LEU 83 + H GLY 97 OK 16 65 - 24 - 10137/4.1=3, 3.7/7232=2...(14) HB2 LYS 13 + H GLY 97 OK 12 100 - 12 - 7248/4.5=5, 10137/4.1=1...(4) HG2 LYS 58 - H GLY 97 poor 10 70 - 14 - 9563/3.6=2, 10136/4.1=2...(5) Peak 10140 from nnoeabs.peaks (3.87, 7.43, 103.99 ppm; 4.05 A): 0 out of 9 assignments used, low quality = 0.45: HA GLU 94 - H GLY 97 OK 45 100 - 45 - 8520=39, 4.9/10139=4...(4) HA VAL 69 - H GLY 97 lone 2 100 - 2 - HA3 GLY 32 - H GLY 97 lone 2 70 - 3 - HA GLN 81 - H GLY 97 lone 2 100 - 2 - HD3 PRO 43 - H GLY 97 lone 1 100 - 1 - HA ILE 61 - H GLY 97 lone 1 77 - 2 - HB3 SER 107 - H GLY 97 lone 1 92 - 1 - HB3 SER 4 - H GLY 97 lone 1 100 - 1 - HB2 SER 107 - H GLY 97 lone 1 90 - 1 - Peak 10141 from nnoeabs.peaks (7.26, 7.43, 103.99 ppm; 4.68 A): 3 out of 8 assignments used, quality = 0.52: H PHE 99 + H GLY 97 OK 33 100 - 33 - 4.7/7243=22, 4.2/10139=6 HE22 GLN 86 + H GLY 97 OK 19 98 - 19 - 10030/3.6=6, 10030/3.0=2...(8) HH2 TRP 60 + H GLY 97 OK 11 100 - 11 - 10142/4.5=3, 5665=1 HE3 TRP 48 - H GLY 97 lone 8 98 - 8 - 10142/4.5=3 QE PHE 10 - H GLY 97 lone 7 99 - 7 - 10142/4.5=3 HZ PHE 79 - H GLY 97 lone 7 99 - 7 - 10142/4.5=2, 5.8/7240=1 HH2 TRP 42 - H GLY 97 lone 3 95 - 3 - HZ3 TRP 60 - H GLY 97 lone 3 59 - 5 - 2.4/5665=1 Peak 10142 from nnoeabs.peaks (7.26, 7.11, 120.34 ppm; 3.40 A): 1 out of 8 assignments used, quality = 0.56: * H PHE 99 + H LYS 98 OK 56 100 - 56 - 4.7=39, 4.2/7248=10...(6) HH2 TRP 60 - H LYS 98 lone 10 100 - 10 - 2.5/7243=2, 9587/3.8=2...(4) HE3 TRP 48 - H LYS 98 poor 10 96 - 10 - 10143/2.9=2, 10144/3.8=1...(5) QE PHE 10 - H LYS 98 lone 9 100 - 9 - 10879/3.8=1, 10143/2.9=1 HE22 GLN 86 - H LYS 98 lone 6 96 - 6 - 10141/4.5=3, 10030/3.6=1 HZ PHE 79 - H LYS 98 lone 6 99 - 6 - HZ3 TRP 60 - H LYS 98 lone 3 63 - 4 - 4.3/7243=1 HH2 TRP 42 - H LYS 98 lone 3 93 - 3 - Peak 10150 from nnoeabs.peaks (3.47, 7.11, 120.34 ppm; 4.43 A): 4 out of 6 assignments used, quality = 0.83: HA LEU 51 + H LYS 98 OK 56 100 - 56 - 10154/3.8=10...(16) HA ARG 66 + H LYS 98 OK 30 99 - 30 - 10152/3.8=8, 10154/3.8=7...(6) HA ALA 95 + H LYS 98 OK 30 99 - 30 - 10132=13, 8523/3.8=9...(4) HA GLN 49 + H LYS 98 OK 23 99 - 24 - 3.6/9383=6, 10152/3.8=4...(8) HB3 TRP 80 - H LYS 98 lone 9 100 - 9 - 3.0/7245=1, 10154/3.8=1 HB2 SER 38 - H LYS 98 lone 7 90 - 8 - Peak 10182 from nnoeabs.peaks (7.28, 8.85, 115.51 ppm; 4.34 A): 4 out of 13 assignments used, quality = 0.87: H PHE 99 + H GLU 101 OK 58 94 - 62 - 3.0/10188=20...(7) QD PHE 99 + H GLU 101 OK 57 84 - 68 - 4.5/7261=20, 4.5/7262=20...(11) H ASN 20 + H GLU 101 OK 20 65 - 31 - 3.0/10188=7, 3.6/7256=4...(12) HE3 TRP 80 + H GLU 101 OK 11 84 - 13 - 4.2/7261=5, 4.2/2539=2 QE PHE 79 - H GLU 101 poor 8 75 - 11 - 2.2/10806=1 QE PHE 104 - H GLU 101 poor 7 65 - 11 - 10196/4.6=1, 8585/10203=1 QE PHE 10 - H GLU 101 lone 7 85 - 8 - 3785/10188=1, 11140/7262=1 HZ PHE 79 - H GLU 101 lone 6 84 - 7 - 3.8/10806=1 HE3 TRP 60 - H GLU 101 lone 4 85 - 5 - HH2 TRP 42 - H GLU 101 lone 4 100 - 4 - HE3 TRP 48 - H GLU 101 lone 4 100 - 4 - HE22 GLN 86 - H GLU 101 lone 4 100 - 4 - HH2 TRP 60 - H GLU 101 lone 3 95 - 3 - Peak 10188 from nnoeabs.peaks (5.10, 8.85, 115.51 ppm; 3.80 A): 3 out of 4 assignments used, quality = 0.74: HA PHE 99 + H GLU 101 OK 59 100 - 59 - 3.8/7261=19, 3.8/7262=19...(10) HA VAL 25 + H GLU 101 OK 23 100 - 23 - 8583/3.9=3, 3.6/8976=3...(10) HA ASN 20 + H GLU 101 OK 19 100 - 20 - 8583/3.9=5, 10184/3.5=4...(6) HA ASP 46 - H GLU 101 lone 5 82 - 6 - 8583/3.9=1 Peak 10196 from nnoeabs.peaks (7.31, 7.76, 123.66 ppm; 4.46 A): 3 out of 13 assignments used, quality = 0.68: QD PHE 99 + H VAL 102 OK 48 99 - 49 - 2.7/10214=16...(9) QE PHE 104 + H VAL 102 OK 23 100 - 23 - 8585/4.0=7, 10874/4.0=5...(5) H ASN 20 + H VAL 102 OK 19 100 - 19 - 8116/4.0=4, 6241/4.0=3...(5) QE PHE 79 - H VAL 102 lone 9 100 - 9 - 8585/4.0=2...(5) HE3 TRP 80 - H VAL 102 lone 7 99 - 7 - 8585/4.0=2 HZ2 TRP 48 - H VAL 102 lone 6 99 - 7 - ~9340=1 HE22 GLN 81 - H VAL 102 lone 6 90 - 6 - 4.6/2849=2, 10194/4.1=1 HZ PHE 10 - H VAL 102 lone 5 99 - 5 - HE3 TRP 60 - H VAL 102 lone 5 99 - 5 - 8585/4.0=1 HZ3 TRP 42 - H VAL 102 lone 3 85 - 3 - HE22 GLN 86 - H VAL 102 lone 2 59 - 4 - HE3 TRP 48 - H VAL 102 lone 2 59 - 3 - HH2 TRP 42 - H VAL 102 lone 2 68 - 3 - Peak 10198 from nnoeabs.peaks (3.11, 8.85, 115.51 ppm; 4.53 A): 3 out of 6 assignments used, quality = 0.78: HB3 PHE 99 + H GLU 101 OK 65 100 - 66 - 3.0/10188=21...(7) HB3 ASN 71 + H GLU 101 OK 30 100 - 29 - 4.4/7268=10, 10798/4.6=4...(8) HB2 HIS 7 + H GLU 101 OK 11 99 - 11 - 10798/4.6=3...(5) HB2 TRP 16 - H GLU 101 lone 8 88 - 9 - 11048=2, 10798/4.6=1 HB3 ASN 87 - H GLU 101 lone 7 100 - 7 - 10798/4.6=1, 2263/3.5=1 HA LYS 52 - H GLU 101 lone 2 57 - 3 - Peak 10203 from nnoeabs.peaks (0.23, 8.85, 115.51 ppm; 5.17 A): 3 out of 3 assignments used, quality = 0.71: QG1 VAL 102 + H GLU 101 OK 55 100 - 55 - 4.0/7268=28, 10220=12...(9) HG2 LYS 98 + H GLU 101 OK 22 88 - 25 - 4.8/10182=9, 7278/4.6=6...(5) QB ALA 24 + H GLU 101 OK 15 77 - 20 - 4.4/10188=8, 7278/4.6=4 Peak 10214 from nnoeabs.peaks (3.06, 7.76, 123.66 ppm; 4.88 A): 0 out of 3 assignments used, low quality = 0.44: HB2 PHE 99 - H VAL 102 OK 31 68 - 46 - 2.7/10196=14...(5) HB3 HIS 7 - H VAL 102 OK 18 98 - 19 - 9007/4.0=6, 1.8/10798=5 HB3 PHE 41 - H VAL 102 lone 8 81 - 10 - 9007/4.0=3, 10712/4.0=2...(4) Peak 10227 from nnoeabs.peaks (5.16, 8.37, 126.73 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.51: HA LYS 13 + H VAL 103 OK 51 100 - 51 - 10228/4.0=26...(3) HA ASP 46 - H VAL 103 lone 5 81 - 6 - 10228/4.0=4 Peak 10236 from nnoeabs.peaks (7.17, 8.62, 127.23 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 104 + H PHE 104 OK 100 100 - 100 - 4.5=100 HE21 GLN 27 - H PHE 104 OK 11 100 - 11 - 2918/3.0=4, 10729/3.6=2 HD1 TRP 60 - H PHE 104 OK 10 92 - 11 - 2918/3.0=2, 10729/3.6=2...(6) HD1 TRP 16 - H PHE 104 lone 8 91 - 9 - 2918/3.0=2, 2932/4.1=1...(6) HD21 ASN 85 - H PHE 104 lone 4 68 - 6 - 10729/3.6=2 Peak 10243 from nnoeabs.peaks (0.91, 8.62, 127.23 ppm; 4.41 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 103 + H PHE 104 OK 99 99 - 100 - 4.3=100 QG1 VAL 103 + H PHE 104 OK 68 68 - 100 - 4.3=100 QG1 VAL 69 - H PHE 104 OK 10 97 - 10 - 9814/4.5=4, 7290/4.6=2...(4) HG3 LYS 52 - H PHE 104 poor 9 70 - 12 - 10244/3.0=3, 11142/4.5=2...(6) QG2 ILE 67 - H PHE 104 lone 8 100 - 8 - 10244/3.0=2, 2904/4.5=1 QG1 VAL 76 - H PHE 104 poor 7 68 - 10 - 11142/4.5=2, 10244/3.0=2...(5) HD2 LYS 98 - H PHE 104 lone 6 59 - 10 - 2899/3.6=2, 2904/4.5=2...(4) Peak 10248 from nnoeabs.peaks (8.55, 8.86, 116.56 ppm; 5.13 A): 4 out of 4 assignments used, quality = 0.81: H VAL 14 + H SER 105 OK 66 99 - 67 - 10803/3.6=31, 6128=13...(12) H ILE 67 + H SER 105 OK 24 97 - 24 - 9739=5, 10242/3.6=4...(6) H GLU 56 + H SER 105 OK 16 99 - 16 - 8589/3.9=4, 8589/3.9=4...(4) H ILE 28 + H SER 105 OK 14 68 - 20 - 10242/3.6=10, 4.5/10733=4 Peak 10249 from nnoeabs.peaks (4.98, 8.86, 116.56 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.64: HA LEU 15 + H SER 105 OK 59 91 - 65 - 3.6/10733=17...(9) HA SER 34 + H SER 105 OK 13 99 - 13 - 11143/3.9=2, 11143/3.9=2...(5) Peak 10254 from nnoeabs.peaks (0.87, 8.86, 116.56 ppm; 4.84 A): 6 out of 17 assignments used, quality = 0.95: QG1 VAL 103 + H SER 105 OK 51 100 - 51 - 10233/3.6=18...(10) QD1 LEU 12 + H SER 105 OK 49 87 - 56 - 2.1/240=9, 3.8/7298=8...(15) HG LEU 15 + H SER 105 OK 39 79 - 50 - 4.3/10249=16...(8) QG2 VAL 103 + H SER 105 OK 38 85 - 45 - 8588/4.6=16...(9) HD2 LYS 98 + H SER 105 OK 30 100 - 30 - 10252/3.0=7, 2737/3.9=5...(5) QG2 ILE 11 + H SER 105 OK 29 93 - 32 - 4.3/10733=8, 8739=7...(5) QG2 VAL 102 - H SER 105 OK 20 75 - 27 - 10829/4.5=6, 2.1/10220=5...(7) QG2 VAL 25 - H SER 105 OK 20 88 - 23 - 4.1/8976=4, 2.1/8975=3...(6) QD2 LEU 17 - H SER 105 OK 17 82 - 21 - 10301=3, 10829/4.5=2...(5) QD1 LEU 51 - H SER 105 OK 15 98 - 15 - 2.1/10255=4, 10252/3.0=2 QD1 LEU 17 - H SER 105 OK 12 70 - 18 - 2.1/10301=3, 10865/4.5=2...(5) QG2 ILE 67 - H SER 105 OK 11 77 - 14 - 4.0/10248=5, 3.1/8441=2 QG1 VAL 69 - H SER 105 lone 7 90 - 8 - HB2 LYS 84 - H SER 105 lone 7 73 - 10 - 3217/3.9=1, 3217/3.9=1 QG1 VAL 6 - H SER 105 lone 6 82 - 7 - QG2 VAL 6 - H SER 105 lone 5 73 - 6 - QD1 LEU 109 - H SER 105 lone 4 79 - 6 - Peak 10255 from nnoeabs.peaks (0.46, 8.86, 116.56 ppm; 5.16 A): 6 out of 7 assignments used, quality = 0.84: QD2 LEU 15 + H SER 105 OK 56 90 - 63 - 4.0/10249=19...(9) QG2 VAL 14 + H SER 105 OK 28 59 - 47 - 8085/3.6=18...(7) HG3 LYS 98 + H SER 105 OK 23 98 - 24 - ~10252=5, 2727/3.9=4...(5) QD2 LEU 51 + H SER 105 OK 17 97 - 17 - 10422=4, 2.1/10254=2...(5) QD1 LEU 55 + H SER 105 OK 11 73 - 14 - 4.7/10248=4, 10251/3.9=1...(5) HB2 LYS 52 + H SER 105 OK 10 99 - 11 - 370/10249=2 HG12 ILE 77 - H SER 105 lone 3 63 - 4 - 4.1/2426=1 Peak 10267 from nnoeabs.peaks (11.12, 11.12, 131.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 42 + HE1 TRP 42 OK 100 100 - 100 Peak 10268 from nnoeabs.peaks (7.51, 11.12, 131.18 ppm; 5.02 A): 1 out of 5 assignments used, quality = 1.00: * HZ2 TRP 42 + HE1 TRP 42 OK 100 100 - 100 - 2.8=100 H ALA 95 - HE1 TRP 42 OK 11 79 - 14 - 10121/10861=3, ~10934=3...(6) H LEU 83 - HE1 TRP 42 lone 9 96 - 9 - 5605/5.0=2, 9966/10790=2...(4) H GLU 75 - HE1 TRP 42 lone 4 85 - 4 - 9966/10790=2 HZ2 TRP 16 - HE1 TRP 42 lone 4 61 - 6 - 10811/5.9=3 Peak 10269 from nnoeabs.peaks (6.83, 11.12, 131.18 ppm; 4.71 A): 1 out of 6 assignments used, quality = 1.00: * HD1 TRP 42 + HE1 TRP 42 OK 100 100 - 100 - 2.6=100 HZ2 TRP 80 - HE1 TRP 42 OK 36 93 - 39 - 4.3/10723=18...(7) HZ PHE 104 - HE1 TRP 42 lone 7 75 - 9 - 10863/10860=3 HZ PHE 41 - HE1 TRP 42 lone 6 100 - 6 - 10782/6.4=2, ~5575=1, ~5575=1 HD21 ASN 71 - HE1 TRP 42 lone 2 88 - 3 - HD21 ASN 87 - HE1 TRP 42 lone 2 100 - 2 - Peak 10270 from nnoeabs.peaks (10.45, 6.88, 115.11 ppm; 5.29 A): 2 out of 2 assignments used, quality = 0.84: * HE1 TRP 60 + H TRP 60 OK 78 99 - 79 - 7.3=37, 2.6/9579=21...(12) HE1 TRP 60 + H ASP 65 OK 29 72 - 41 - 9582=9, 2.6/9579=8...(12) Peak 10272 from nnoeabs.peaks (7.32, 9.20, 127.20 ppm; 5.69 A): 3 out of 12 assignments used, quality = 0.99: HE3 TRP 80 + HE1 TRP 80 OK 95 95 - 100 - 5.3=100 H ASN 20 + HE1 TRP 80 OK 73 100 - 73 - 8861=38, 8114/2.8=31...(11) QD PHE 99 + HE1 TRP 80 OK 51 95 - 54 - 3.8/11124=10, ~10512=9...(12) HE3 TRP 60 - HE1 TRP 80 OK 41 94 - 43 - 4.9/10514=24, ~5699=5...(8) QE PHE 79 - HE1 TRP 80 OK 27 98 - 27 - 10842/5.3=4, 2524/6.4=4...(11) QE PHE 104 - HE1 TRP 80 OK 24 100 - 24 - 5725/5.0=3, ~5701=3...(12) HH2 TRP 16 - HE1 TRP 80 OK 19 61 - 31 - 10008/6.4=13...(6) HZ3 TRP 42 - HE1 TRP 80 OK 17 94 - 18 - 10008/6.4=3, 6.6/8614=3...(7) HZ2 TRP 48 - HE1 TRP 80 OK 12 100 - 12 - 4.3/11124=3, 2544/5.3=1 HZ PHE 10 - HE1 TRP 80 OK 12 100 - 11 - 5698/2.8=1, ~5699=1...(5) HE22 GLN 81 - HE1 TRP 80 OK 11 96 - 11 - 8861=3, 8114/2.8=2, 10008/6.4=1 HE22 GLN 50 - HE1 TRP 80 lone 2 71 - 3 - 10008/6.4=1 Peak 10273 from nnoeabs.peaks (9.20, 9.20, 127.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 80 + HE1 TRP 80 OK 100 100 - 100 Peak 10275 from nnoeabs.peaks (7.48, 8.88, 119.68 ppm; 4.55 A): 4 out of 5 assignments used, quality = 0.86: HZ2 TRP 16 + H TRP 80 OK 64 100 - 64 - 2.5/11037=22...(12) HZ3 TRP 16 + H TRP 80 OK 48 70 - 70 - 2.4/11037=22...(16) H VAL 25 + H TRP 80 OK 12 82 - 15 - 3.0/10318=4, 4.0/10001=2...(5) HZ2 TRP 42 + H TRP 80 OK 12 70 - 18 - 4.3/11037=5, 5.0/7156=4...(6) HZ2 TRP 60 - H TRP 80 lone 5 97 - 5 - 10007/2.9=1 Peak 10304 from nnoeabs.peaks (2.74, 6.94, 113.29 ppm; 4.77 A): 3 out of 4 assignments used, quality = 0.77: HB3 ASP 18 + HE22 GLN 19 OK 48 100 - 48 - 10305/1.7=14, ~10305=11...(8) HB2 ASP 18 + HE22 GLN 19 OK 48 100 - 48 - 10305/1.7=14, ~10305=11...(8) HB2 ASN 108 + HE22 GLN 19 OK 16 63 - 26 - 10305/1.7=5, 1.8/2993=5...(8) HG2 GLN 81 - HE22 GLN 19 lone 3 61 - 5 - Peak 10305 from nnoeabs.peaks (2.74, 7.63, 113.29 ppm; 4.37 A): 5 out of 10 assignments used, quality = 0.80: HB3 ASP 18 + HE21 GLN 19 OK 45 100 - 45 - 10304/1.7=14, ~10304=11...(8) HB2 ASP 18 + HE21 GLN 19 OK 45 100 - 45 - 10304/1.7=14, ~10304=11...(8) HB2 ASN 108 + HE21 GLN 19 OK 17 71 - 24 - 1.8/2992=5, 10304/1.7=5...(7) HB3 ASP 18 + HD21 ASN 20 OK 11 99 - 11 - 8862/5.7=4, 10304/6230=1 HB2 ASP 18 + HD21 ASN 20 OK 11 99 - 11 - 8862/5.7=4, 10304/6230=1 HB2 ASN 108 - HD21 ASN 20 lone 5 69 - 7 - 1.8/2992=1, 2985=1 HG2 GLN 81 - HE21 GLN 19 lone 3 70 - 4 - HG2 GLN 81 - HD21 ASN 20 lone 2 68 - 3 - 8862/5.7=1 HB2 TRP 48 - HD21 ASN 20 lone 1 57 - 2 - HB2 TRP 48 - HE21 GLN 19 lone 1 59 - 2 - Peak 10317 from nnoeabs.peaks (5.37, 8.92, 123.89 ppm; 4.42 A): 2 out of 2 assignments used, quality = 0.86: HA VAL 14 + H ALA 24 OK 74 99 - 74 - 8955/3.0=19, 3.2/8937=19...(13) HG1 THR 37 + H ALA 24 OK 48 98 - 49 - 8955/3.0=14, 8957/2.9=13...(9) Peak 10319 from nnoeabs.peaks (4.69, 9.00, 126.86 ppm; 4.34 A): 4 out of 7 assignments used, quality = 0.87: HA LEU 12 + H ASP 26 OK 58 100 - 59 - 10292/3.6=20...(11) HA LEU 36 + H ASP 26 OK 56 87 - 65 - 4.0/9143=16, ~8547=12...(13) HA TRP 16 + H ASP 26 OK 18 93 - 20 - 2.9/6319=6, 8833/4.1=4...(6) HA ILE 90 + H ASP 26 OK 12 99 - 12 - ~11277=2, 3.2/10322=2...(4) HA SER 105 - H ASP 26 poor 10 91 - 11 - 3.0/8976=4, 10252/4.1=1 HA ASN 108 - H ASP 26 lone 5 100 - 5 - 10736/4.1=1 HA HIS 7 - H ASP 26 lone 4 99 - 4 - Peak 10322 from nnoeabs.peaks (0.78, 9.00, 126.86 ppm; 4.09 A): 3 out of 12 assignments used, quality = 0.97: QD2 LEU 36 + H ASP 26 OK 76 99 - 77 - 2.1/9143=20, 9161/3.0=14...(21) QD1 ILE 11 + H ASP 26 OK 72 98 - 74 - 8063/3.0=10, ~10286=9...(23) QG2 ILE 28 + H ASP 26 OK 62 100 - 62 - 2.1/8984=8, 3.2/9023=8...(19) QG2 VAL 69 - H ASP 26 OK 29 100 - 29 - 9802/3.0=7, ~9803=4...(7) QG1 VAL 29 - H ASP 26 OK 28 82 - 34 - 2.1/8183=11, 4.0/9080=7...(9) QG2 ILE 90 - H ASP 26 OK 19 100 - 19 - ~11277=3, 3.2/10319=2 QD1 ILE 23 - H ASP 26 OK 18 85 - 21 - 2.1/6313=3, 8063/3.0=3...(7) HG2 LYS 52 - H ASP 26 OK 15 97 - 15 - 1.8/6315=2, 2.9/8982=1...(4) HB3 LEU 55 - H ASP 26 OK 14 99 - 14 - 10320/4.4=2, 3.0/6313=1...(4) QG2 ILE 23 - H ASP 26 OK 14 87 - 16 - 3.2/6313=2, 10320/4.4=2...(4) QD1 ILE 67 - H ASP 26 OK 11 90 - 12 - QD2 LEU 109 - H ASP 26 poor 9 85 - 10 - 2.1/6314=1 Peak 10325 from nnoeabs.peaks (1.10, 6.69, 109.31 ppm; 4.10 A): 4 out of 7 assignments used, quality = 0.82: QG2 THR 8 + HE22 GLN 27 OK 60 91 - 66 - 8026=24, 8032/3.5=14...(10) HG LEU 51 + HE22 GLN 27 OK 27 100 - 27 - 2.1/10423=8, 8168/1.7=7...(9) HB2 LEU 51 + HE22 GLN 27 OK 27 100 - 27 - 8168/1.7=7, 3.1/10423=7...(9) HB VAL 14 + HE22 GLN 27 OK 16 94 - 17 - 8168/1.7=5, ~11227=3...(4) HD3 LYS 98 - HE22 GLN 27 lone 8 99 - 8 - 8168/1.7=2, 10327/3.5=1 HG3 ARG 66 - HE22 GLN 27 lone 5 82 - 6 - 8168/1.7=2 QG2 THR 5 - HE22 GLN 27 lone 2 79 - 2 - Peak 10326 from nnoeabs.peaks (0.73, 6.69, 109.31 ppm; 3.62 A): 2 out of 7 assignments used, quality = 0.92: QG2 VAL 29 + HE22 GLN 27 OK 79 100 - 79 - 9074=31, 9075/1.7=26...(12) QG1 VAL 29 + HE22 GLN 27 OK 62 90 - 70 - 2.1/9074=25, ~9075=16...(10) QD1 ILE 23 - HE22 GLN 27 lone 9 87 - 10 - 8746=3, 8169/1.7=2, 8165/3.5=1 QD1 ILE 11 - HE22 GLN 27 poor 8 65 - 12 - 8746=3, 8169/1.7=2...(4) QD2 LEU 109 - HE22 GLN 27 lone 3 87 - 3 - QG2 VAL 21 - HE22 GLN 27 lone 2 70 - 2 - HB3 LEU 55 - HE22 GLN 27 lone 1 59 - 3 - Peak 10335 from nnoeabs.peaks (5.03, 0.94, 126.46 ppm; 6.00 A): 0 out of 0 assignments used, low quality = 0.00: Peak 10349 from nnoeabs.peaks (2.05, 9.01, 117.64 ppm; 4.27 A): 2 out of 6 assignments used, quality = 0.94: HG2 PRO 35 + H SER 34 OK 86 98 - 88 - 10944/2.9=28, ~957=20...(15) HG2 GLN 27 + H SER 34 OK 57 90 - 64 - 4.9/8228=14, 9018=10...(15) HG3 GLN 50 - H SER 34 OK 18 100 - 18 - 1431/4.8=4, 3.0/6427=4...(6) QE MET 92 - H SER 34 OK 14 97 - 15 - 11021/3.6=3, 8557/4.0=1 HB2 GLN 49 - H SER 34 lone 6 99 - 6 - 964/4.8=1 HB2 TYR 39 - H SER 34 lone 3 96 - 3 - Peak 10356 from nnoeabs.peaks (9.46, 8.88, 119.68 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.84: * H GLN 81 + H TRP 80 OK 84 100 - 84 - 4.6=72, 4.6/7165=15...(8) Peak 10357 from nnoeabs.peaks (8.46, 8.46, 121.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 82 + H ASP 82 OK 100 100 - 100 Peak 10358 from nnoeabs.peaks (9.46, 8.46, 121.26 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.86: * H GLN 81 + H ASP 82 OK 86 100 - 87 - 4.6=77, 4.0/10393=12...(10) Peak 10359 from nnoeabs.peaks (7.68, 8.46, 121.26 ppm; 4.92 A): 5 out of 7 assignments used, quality = 0.75: QD PHE 79 + H ASP 82 OK 43 100 - 43 - 3.7/10634=15...(7) H LYS 84 + H ASP 82 OK 29 85 - 35 - 4.5/10361=16...(5) HE3 TRP 16 + H ASP 82 OK 19 100 - 19 - 4.8/10634=7, 4.2/10392=3...(6) H VAL 69 + H ASP 82 OK 13 100 - 13 - 3.0/10630=4, 6930/3.6=4 H GLU 94 + H ASP 82 OK 11 63 - 18 - 3.0/10630=4, 7185/4.6=3...(6) H LEU 51 - H ASP 82 lone 6 98 - 6 - H TYR 39 - H ASP 82 lone 4 81 - 5 - 4.0/10629=2 Peak 10360 from nnoeabs.peaks (7.68, 8.46, 121.26 ppm; 4.92 A): 5 out of 7 assignments used, quality = 0.75: QD PHE 79 + H ASP 82 OK 43 100 - 43 - 3.7/10634=15...(7) H LYS 84 + H ASP 82 OK 29 85 - 35 - 4.5/10361=16...(5) HE3 TRP 16 + H ASP 82 OK 19 100 - 19 - 4.8/10634=7, 4.2/10392=3...(6) H VAL 69 + H ASP 82 OK 13 100 - 13 - 3.0/10630=4, 6930/3.6=4 H GLU 94 + H ASP 82 OK 11 63 - 18 - 3.0/10630=4, 7185/4.6=3...(6) H LEU 51 - H ASP 82 lone 6 98 - 6 - H TYR 39 - H ASP 82 lone 4 81 - 5 - 4.0/10629=2 Peak 10361 from nnoeabs.peaks (7.52, 8.46, 121.26 ppm; 3.90 A): 4 out of 6 assignments used, quality = 0.87: * H LEU 83 + H ASP 82 OK 75 100 - 75 - 4.6=60, 4.3/10363=18...(6) H GLU 75 + H ASP 82 OK 31 99 - 32 - 10522=5, 3.0/2357=4...(12) H ALA 95 + H ASP 82 OK 14 97 - 14 - 3.6/10630=2, 7191/3.6=2...(6) H GLN 86 + H ASP 82 OK 10 63 - 16 - 10388/3.0=4, 3.6/10632=4...(5) HD22 ASN 87 - H ASP 82 lone 6 84 - 7 - 7545/4.0=2, 10388/3.0=1 HZ2 TRP 42 - H ASP 82 lone 5 97 - 5 - 10374/4.0=1 Peak 10362 from nnoeabs.peaks (4.42, 8.46, 121.26 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HA ASP 82 + H ASP 82 OK 100 100 - 100 - 3.0=100 HA ASN 78 - H ASP 82 OK 24 65 - 36 - 9985/4.6=8, 2470=7...(13) HA GLU 101 - H ASP 82 OK 13 100 - 13 - 3.0/10393=3, 2844/4.6=2 HA VAL 21 - H ASP 82 OK 11 77 - 15 - 576=3, 3.2/594=2...(4) HA VAL 103 - H ASP 82 lone 5 79 - 6 - HA2 GLY 32 - H ASP 82 lone 1 67 - 1 - Peak 10363 from nnoeabs.peaks (2.68, 8.46, 121.26 ppm; 3.24 A): 1 out of 6 assignments used, quality = 0.70: * HB2 ASP 82 + H ASP 82 OK 70 100 - 70 - 4.0=52, 1.8/10364=17...(5) HB2 PHE 40 - H ASP 82 poor 10 96 - 10 - 10375=3, 10383/3.0=3...(4) HE2 LYS 84 - H ASP 82 lone 5 95 - 6 - 10524/4.6=1, 10383/3.0=1 HB3 ASP 65 - H ASP 82 lone 4 84 - 4 - HB2 ASN 87 - H ASP 82 lone 4 98 - 4 - 10383/3.0=1 HB3 PHE 10 - H ASP 82 lone 2 93 - 3 - Peak 10364 from nnoeabs.peaks (2.94, 8.46, 121.26 ppm; 3.13 A): 4 out of 13 assignments used, quality = 0.85: * HB3 ASP 82 + H ASP 82 OK 69 100 - 69 - 4.0=47, 1.8/10363=24...(4) HB3 PHE 104 + H ASP 82 OK 25 100 - 26 - 10378=7, 1.8/10378=5...(9) HB2 PHE 104 + H ASP 82 OK 25 100 - 25 - 10378=7, 1.8/10378=5...(9) HB3 ASN 78 + H ASP 82 OK 13 63 - 21 - 3.0/10632=6, 1.8/2478=3...(8) HB2 ASN 71 - H ASP 82 lone 5 100 - 5 - 4.4/7004=2, 3.0/10488=2 HE2 LYS 52 - H ASP 82 lone 2 100 - 2 - HD3 ARG 66 - H ASP 82 lone 2 67 - 2 - HE3 LYS 31 - H ASP 82 lone 1 100 - 1 - HE2 LYS 31 - H ASP 82 lone 1 100 - 1 - HD2 ARG 44 - H ASP 82 lone 1 81 - 1 - HD3 ARG 44 - H ASP 82 lone 1 79 - 1 - HB2 TRP 60 - H ASP 82 lone 1 85 - 1 - HB3 HIS 111 - H ASP 82 lone 0 99 - 0 - Peak 10392 from nnoeabs.peaks (3.80, 8.46, 121.26 ppm; 4.91 A): 5 out of 11 assignments used, quality = 0.88: HB2 PHE 79 + H ASP 82 OK 47 99 - 48 - 3.0/10634=17...(8) HA TRP 80 + H ASP 82 OK 45 82 - 55 - 3.6/10358=35...(5) HA LYS 84 + H ASP 82 OK 27 100 - 27 - 2.9/10360=8, 10664/4.6=5...(6) HB3 TRP 16 + H ASP 82 OK 24 92 - 26 - 3.0/10634=9, ~10381=5...(7) HA ALA 73 + H ASP 82 OK 24 98 - 25 - 2324=6, 3.0/7036=6...(6) HB2 SER 105 - H ASP 82 lone 7 98 - 8 - 3.9/10616=4 HB3 SER 105 - H ASP 82 lone 7 97 - 8 - 3.9/10616=4 HA LYS 98 - H ASP 82 lone 4 98 - 4 - HA3 GLY 97 - H ASP 82 lone 3 77 - 4 - HA ARG 44 - H ASP 82 lone 3 79 - 3 - HA3 GLY 32 - H ASP 82 lone 2 65 - 3 - Peak 10393 from nnoeabs.peaks (2.35, 8.46, 121.26 ppm; 4.23 A): 4 out of 11 assignments used, quality = 0.95: * HB2 GLN 81 + H ASP 82 OK 87 100 - 87 - 4.6=76, 4.0/10358=25...(9) HB2 GLU 101 + H ASP 82 OK 28 100 - 28 - 10192/4.6=5, 10193=4...(9) HG2 GLU 75 + H ASP 82 OK 26 91 - 29 - 1.8/10500=6, 4.9/10361=5...(11) HG2 GLU 54 + H ASP 82 OK 21 100 - 21 - 1645=4, 1.8/1652=4...(8) HB2 PRO 100 - H ASP 82 poor 10 95 - 10 - 3.9/10616=2, 4.9/10362=2...(5) HB3 LEU 17 - H ASP 82 lone 9 99 - 9 - 10655/3.6=2, 10597/4.6=2...(4) HG2 GLU 56 - H ASP 82 lone 4 73 - 5 - HG2 GLN 50 - H ASP 82 lone 2 61 - 3 - HB2 PHE 41 - H ASP 82 lone 2 75 - 2 - HB3 ASP 26 - H ASP 82 lone 1 82 - 2 - HB2 ASP 26 - H ASP 82 lone 1 73 - 1 - Peak 10416 from nnoeabs.peaks (7.09, 7.70, 120.84 ppm; 4.28 A): 6 out of 16 assignments used, quality = 0.95: HZ PHE 40 + H LEU 51 OK 54 100 - 54 - 8325/2.9=7, 10417/4.0=6...(17) H LYS 98 + H LEU 51 OK 45 95 - 48 - 10150/2.9=10...(16) QE PHE 40 + H LEU 51 OK 43 85 - 51 - 8325/2.9=7, ~10756=6...(17) QD PHE 40 + H LEU 51 OK 40 68 - 60 - 10417/4.0=7, 10756/2.9=7...(19) HH2 TRP 48 + H LEU 51 OK 24 97 - 24 - 8.2/9404=3, 8326/4.6=3...(10) HD21 ASN 68 + H LEU 51 OK 21 65 - 33 - 1.7/9781=8, 8446/4.0=4...(10) HE22 GLN 72 - H LEU 51 lone 8 77 - 10 - 8325/2.9=1, ~9354=1, 9870/2188=1 HD2 HIS 59 - H LEU 51 lone 5 71 - 7 - 4.5/11081=2, 9383/4.6=1 HH2 TRP 48 - H LYS 84 poor 5 44 - 11 - 10824/6.2=2, 10823/5.1=1...(6) H LYS 98 - H LYS 84 poor 5 42 - 11 - 7246/2.9=3, 6.3/10700=1 HZ PHE 40 - H LYS 84 lone 3 49 - 7 - 3.8/10748=1 QD PHE 40 - H LYS 84 poor 3 26 - 11 - 2.5/10372=2, 10757/3.6=1 QE PHE 40 - H LYS 84 lone 3 36 - 7 - 2.2/10748=1, 4.4/10372=1 HD21 ASN 68 - H LYS 84 lone 2 25 - 7 - 5.7/6905=1 HE22 GLN 72 - H LYS 84 lone 1 31 - 3 - HD2 HIS 59 - H LYS 84 lone 0 28 - 1 - Peak 10455 from nnoeabs.peaks (0.10, 6.88, 115.11 ppm; 4.51 A): 4 out of 6 assignments used, quality = 0.82: QD1 ILE 61 + H TRP 60 OK 64 100 - 64 - 6804/4.6=21, 9603/5.5=12...(11) QD1 ILE 61 + H ASP 65 OK 30 74 - 40 - 3.3/8382=12, 11092=8...(10) QD1 LEU 15 + H TRP 60 OK 21 91 - 23 - 6804/4.6=5, 9603/5.5=4...(6) QB ALA 22 + H TRP 60 OK 11 77 - 15 - 11151/4.6=4, 2.1/8891=2, 8135=2 QD1 LEU 15 - H ASP 65 poor 7 62 - 11 - 8821=1, 1921/8382=1 QB ALA 22 - H ASP 65 poor 6 50 - 11 - 2.1/8891=3, 3.7/6840=2, 8135=1 Peak 10479 from nnoeabs.peaks (8.39, 8.17, 121.05 ppm; 4.19 A): 5 out of 6 assignments used, quality = 0.94: H ALA 73 + H LEU 70 OK 73 99 - 74 - 7023/3.0=22, 9902/4.4=14...(13) H ASP 53 + H LEU 70 OK 40 100 - 41 - 3.6/9825=7, 9843/4.4=7...(13) H TRP 48 + H LEU 70 OK 39 90 - 43 - 3.0/6938=9, 7.5/9830=9...(10) H VAL 103 + H LEU 70 OK 24 94 - 25 - 9789/3.6=4, 4.7/6953=4...(10) H ASP 18 + H LEU 70 OK 17 99 - 17 - 9789/3.6=3, 9843/4.4=2...(6) H GLU 110 - H LEU 70 poor 10 65 - 15 - 7023/3.0=3, 9902/4.4=3...(5) Peak 10492 from nnoeabs.peaks (0.79, 8.38, 120.97 ppm; 3.81 A): 6 out of 24 assignments used, quality = 0.94: QG2 VAL 69 + H ALA 73 OK 52 100 - 52 - 3.2/7022=11, 8449/2.9=10...(14) HG2 LYS 52 + H ALA 73 OK 52 99 - 52 - 9413/9902=5, 2.9/1571=5...(16) QD1 ILE 11 + H ALA 73 OK 34 93 - 37 - 2.9/8736=7, 8744=4...(12) QG2 ILE 23 + H ALA 73 OK 29 94 - 32 - 11154=7, 8912/3.0=4...(9) QD2 LEU 109 + H ALA 73 OK 25 75 - 33 - 8493/2.9=4, 10495/3.0=4...(12) QD1 ILE 23 + H ALA 73 OK 25 75 - 33 - 3.3/11154=5, 8744=5...(8) QG2 ILE 28 - H ALA 73 OK 18 100 - 18 - 11154=3, 8493/2.9=2...(5) QG2 ILE 90 - H ALA 73 OK 17 100 - 17 - 11154=3, 2.1/7028=2...(7) QD2 LEU 109 - H GLU 110 OK 15 44 - 34 - 3028/3.6=12, 3029/4.2=9...(6) QG1 VAL 29 - H ALA 73 OK 13 71 - 19 - 4.2/7024=3, 8493/2.9=2...(6) QD1 ILE 67 - H ALA 73 OK 13 96 - 14 - 10468/9902=4, 9859/4.6=1 HB3 LEU 55 - H ALA 73 OK 13 96 - 13 - 4.0/6694=2, 8493/2.9=1 QD2 LEU 36 - H ALA 73 OK 11 100 - 11 - 9147/9894=1, 8493/2.9=1 HG2 LYS 52 - H GLU 110 poor 9 66 - 13 - 1538=1, 1.8/1549=1...(9) QD1 ILE 11 - H GLU 110 poor 8 58 - 14 - 2.9/8736=4, 3008/4.2=2...(4) QG2 VAL 69 - H GLU 110 poor 7 67 - 10 - 8577/9902=1, 3.2/9789=1 QD1 ILE 67 - H GLU 110 poor 7 61 - 11 - 2134/3.6=3, 10469/5.0=2 QG1 VAL 29 - H GLU 110 poor 5 41 - 13 - 3000/3.6=2, 3016/4.2=2...(5) QD2 LEU 36 - H GLU 110 lone 5 67 - 8 - 1053/4.2=2, 1051/4.2=2 QG2 ILE 28 - H GLU 110 lone 4 67 - 6 - QD1 ILE 23 - H GLU 110 lone 4 44 - 8 - 3008/4.2=1, 3016/4.2=1 QG2 ILE 23 - H GLU 110 lone 3 59 - 5 - HB3 LEU 55 - H GLU 110 lone 3 61 - 4 - QG2 ILE 90 - H GLU 110 lone 3 67 - 4 - Peak 10514 from nnoeabs.peaks (4.54, 9.20, 127.20 ppm; 3.65 A): 0 out of 7 assignments used, low quality = 0.14: HA TRP 60 - HE1 TRP 80 OK 14 70 - 20 - 10454/2.8=10, 1869/5.0=2...(7) HA ASP 18 - HE1 TRP 80 lone 3 99 - 3 - ~10517=1 HA ASP 65 - HE1 TRP 80 lone 2 100 - 2 - HA ILE 11 - HE1 TRP 80 lone 1 84 - 1 - HA ALA 45 - HE1 TRP 80 lone 1 73 - 1 - HA TYR 39 - HE1 TRP 80 lone 1 92 - 1 - HA ASN 68 - HE1 TRP 80 lone 1 68 - 1 - Peak 10519 from nnoeabs.peaks (-0.04, 9.20, 127.20 ppm; 4.69 A): 2 out of 2 assignments used, quality = 0.69: HB VAL 21 + HE1 TRP 80 OK 62 93 - 67 - 8879=30, 2.1/8882=26...(4) QB ALA 95 + HE1 TRP 80 OK 17 96 - 18 - 10131/2.8=4...(6) Peak 10520 from nnoeabs.peaks (0.69, 9.20, 127.20 ppm; 5.18 A): 2 out of 4 assignments used, quality = 0.89: QG2 VAL 21 + HE1 TRP 80 OK 87 100 - 87 - 8882=39, 2.1/8879=34...(12) QD1 ILE 28 + HE1 TRP 80 OK 16 98 - 17 - 581/8879=4, 8173/10792=3...(5) QD1 ILE 90 - HE1 TRP 80 poor 7 68 - 10 - 11289/5.3=2...(4) QG2 VAL 29 - HE1 TRP 80 lone 4 77 - 5 - Peak 10521 from nnoeabs.peaks (7.52, 7.52, 118.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 83 + H LEU 83 OK 100 100 - 100 H GLU 75 + H GLU 75 OK 96 96 - 100 Peak 10522 from nnoeabs.peaks (8.46, 7.52, 118.83 ppm; 3.65 A): 4 out of 12 assignments used, quality = 0.95: H THR 74 + H GLU 75 OK 68 96 - 71 - 4.6=49, 2340/4.4=12...(14) * H ASP 82 + H LEU 83 OK 66 100 - 66 - 4.6=49, 10363/4.3=16...(6) H ASN 78 + H GLU 75 OK 31 96 - 32 - 2357/3.0=9, 5.6/9944=3...(10) H ASP 82 + H GLU 75 OK 31 98 - 31 - 10361=9, 2357/3.0=4...(11) H THR 74 - H LEU 83 OK 31 99 - 31 - 7049=9, 4.0/2344=3...(11) H LEU 55 - H GLU 75 OK 18 87 - 20 - 2357/3.0=4, 3.6/7060=4...(7) H ASN 78 - H LEU 83 OK 17 98 - 17 - 10390/3.6=4, 3.9/9966=3...(4) H LEU 55 - H LEU 83 OK 12 91 - 13 - 6696/4.5=2, 3.6/7060=2 H ALA 22 - H GLU 75 lone 7 97 - 7 - H ALA 22 - H LEU 83 lone 7 100 - 6 - 10390/3.6=2 H HIS 7 - H GLU 75 lone 5 96 - 5 - H HIS 7 - H LEU 83 lone 3 99 - 3 - Peak 10523 from nnoeabs.peaks (2.94, 7.52, 118.83 ppm; 4.65 A): 1 out of 26 assignments used, quality = 1.00: * HB3 ASP 82 + H LEU 83 OK 100 100 - 100 - 4.3=100 HB3 ASN 78 - H GLU 75 OK 43 60 - 72 - ~2358=21, ~2477=15...(17) HB3 PHE 104 - H LEU 83 OK 30 100 - 30 - 10382/3.6=7, 10364/4.6=5...(7) HB2 PHE 104 - H LEU 83 OK 30 100 - 30 - 10382/3.6=7, 10364/4.6=5...(7) HB3 ASP 82 - H GLU 75 OK 25 98 - 25 - 4.0/10361=7, 1.8/10374=5...(6) HB2 ASN 71 - H GLU 75 OK 14 98 - 14 - 3.0/10487=10, 9926/4.2=2 HB3 ASN 78 - H LEU 83 poor 9 63 - 14 - 10382/3.6=3, 10364/4.6=3...(5) HE2 LYS 52 - H LEU 83 lone 7 100 - 7 - 3.0/10539=1 HB3 PHE 104 - H GLU 75 lone 7 98 - 7 - 10376=1 HB2 PHE 104 - H GLU 75 lone 7 97 - 7 - 10376=1 HB2 ASN 71 - H LEU 83 lone 7 100 - 7 - 3.0/10487=2, 10364/4.6=1 HE2 LYS 52 - H GLU 75 lone 6 98 - 6 - 3.8/7059=1, 3.0/10539=1 HD3 ARG 66 - H LEU 83 lone 5 67 - 7 - ~11162=1, ~2042=1 HE3 LYS 31 - H LEU 83 lone 4 100 - 4 - HE2 LYS 31 - H LEU 83 lone 4 100 - 4 - HD3 ARG 66 - H GLU 75 lone 4 64 - 5 - 2359/3.0=1 HD2 ARG 44 - H LEU 83 lone 3 81 - 3 - HD3 ARG 44 - H LEU 83 lone 3 79 - 3 - HE3 LYS 31 - H GLU 75 lone 2 98 - 2 - HE2 LYS 31 - H GLU 75 lone 2 98 - 2 - HB2 TRP 60 - H GLU 75 lone 2 81 - 3 - HB2 TRP 60 - H LEU 83 lone 2 85 - 2 - HD2 ARG 44 - H GLU 75 lone 2 76 - 2 - HD3 ARG 44 - H GLU 75 lone 2 75 - 2 - HB3 HIS 111 - H LEU 83 lone 1 99 - 1 - HB3 HIS 111 - H GLU 75 lone 1 97 - 1 - Peak 10524 from nnoeabs.peaks (2.67, 7.52, 118.83 ppm; 4.63 A): 1 out of 12 assignments used, quality = 1.00: * HB2 ASP 82 + H LEU 83 OK 100 100 - 100 - 4.3=100 HE2 LYS 84 - H LEU 83 OK 32 90 - 36 - 10577/4.7=7, 3.0/10538=4...(15) HB2 ASP 82 - H GLU 75 OK 26 98 - 26 - 4.0/10361=7, 10374=5...(6) HB2 PHE 40 - H LEU 83 OK 25 98 - 26 - 10374=5, 10383/3.6=4...(10) HB2 ASN 87 - H LEU 83 OK 13 94 - 14 - 10577/4.7=3, 3382=2...(5) HB3 ASP 65 - H LEU 83 lone 8 91 - 8 - 10383/3.6=1, 10363/4.6=1 HE2 LYS 84 - H GLU 75 lone 7 85 - 9 - 6.0/10664=1, 7.0/10560=1 HB3 PHE 10 - H GLU 75 lone 6 94 - 6 - ~2358=2 HB3 PHE 10 - H LEU 83 lone 6 97 - 6 - HB2 PHE 40 - H GLU 75 lone 6 96 - 6 - HB2 ASN 87 - H GLU 75 lone 6 90 - 6 - HB3 ASP 65 - H GLU 75 lone 3 87 - 3 - Peak 10531 from nnoeabs.peaks (3.69, 7.52, 118.83 ppm; 4.51 A): 2 out of 20 assignments used, quality = 1.00: * HA LEU 83 + H LEU 83 OK 100 100 - 100 - 3.0=100 HB3 PHE 79 + H LEU 83 OK 45 88 - 52 - 11096/4.7=9, 10542/4.0=6...(16) HA LEU 83 - H GLU 75 OK 40 98 - 41 - 10525=8, 3.0/10555=6...(12) HA GLN 96 - H LEU 83 OK 24 100 - 24 - 3.0/7203=5, 4.8/2627=2...(13) HA GLN 50 - H LEU 83 OK 23 99 - 23 - ~11197=5, ~6589=2...(9) HA GLU 63 - H LEU 83 OK 22 96 - 23 - 10542/4.0=4, 10546/4.0=3...(8) HA GLN 96 - H GLU 75 OK 20 97 - 21 - 3.0/7203=6, 2631/4.6=3...(8) HD2 PRO 35 - H LEU 83 OK 16 100 - 16 - 1.8/11128=2, 10542/4.0=2...(6) HA LEU 55 - H LEU 83 OK 14 94 - 15 - 3.0/10522=2, 3.9/11257=1...(6) HA GLN 50 - H GLU 75 OK 14 96 - 14 - 1400/4.9=5, 1393/4.9=3 HA LEU 55 - H GLU 75 OK 14 90 - 15 - ~2357=3, 3.0/10522=2...(4) HA2 GLY 97 - H LEU 83 OK 13 87 - 14 - 1.8/11128=2, 10542/4.0=2...(7) HB3 PHE 79 - H GLU 75 OK 10 84 - 12 - 2510/3.6=4, 1.8/7055=2 HB3 SER 38 - H LEU 83 lone 6 98 - 6 - HA GLU 63 - H GLU 75 lone 5 92 - 5 - HB3 SER 34 - H LEU 83 lone 4 63 - 6 - 4.9/11128=1 HB3 SER 38 - H GLU 75 lone 4 96 - 4 - HD2 PRO 35 - H GLU 75 lone 4 97 - 4 - HA2 GLY 97 - H GLU 75 lone 3 83 - 3 - HB3 SER 34 - H GLU 75 lone 1 60 - 2 - Peak 10537 from nnoeabs.peaks (1.55, 7.52, 118.83 ppm; 3.95 A): 1 out of 28 assignments used, quality = 0.97: HB3 LEU 83 + H LEU 83 OK 97 99 - 98 - 4.0=95, 3.1/10589=16...(9) QB ALA 73 - H GLU 75 OK 36 84 - 42 - 3.6/7049=13, 9892/3.6=9...(9) HD3 LYS 88 - H LEU 83 OK 30 82 - 37 - 3.0/10679=9, 10085/4.7=6...(12) HD2 LYS 88 - H LEU 83 OK 30 82 - 37 - 3.0/10679=9, 10085/4.7=6...(12) HB3 LEU 83 - H GLU 75 OK 29 96 - 30 - 10555=7, 3.1/10589=5...(8) HB3 LYS 84 - H LEU 83 OK 26 77 - 34 - 3227/4.5=7, 3.0/10664=4...(15) QB ALA 73 - H LEU 83 OK 24 88 - 27 - 3.6/7049=5, 8494/4.7=4...(9) HG13 ILE 77 - H LEU 83 OK 20 85 - 23 - 3.1/9966=4, 2.1/10540=4...(9) HB3 LYS 58 - H LEU 83 OK 13 100 - 13 - 10533/3.0=2, ~9563=2...(6) HG13 ILE 77 - H GLU 75 OK 11 81 - 13 - 3.1/9966=4, 2.1/10540=3...(4) HG LEU 12 - H LEU 83 lone 9 92 - 10 - 223/4.7=2, 10547/4.0=1 HB3 LYS 84 - H GLU 75 poor 8 73 - 11 - 3.0/10664=2, 4.0/10560=2 HG LEU 12 - H GLU 75 lone 8 88 - 9 - 7045/4.6=2, 8498/3.6=1 HD3 LYS 88 - H GLU 75 lone 8 78 - 10 - 3.0/10679=2, ~2359=1 HD2 LYS 88 - H GLU 75 lone 8 78 - 10 - 3.0/10679=2, ~2359=1 HG LEU 36 - H LEU 83 lone 7 94 - 8 - ~9162=2, ~9163=1, 10533/3.0=1 HG LEU 109 - H LEU 83 lone 7 98 - 7 - HB3 LEU 109 - H LEU 83 lone 7 100 - 7 - HB3 LEU 109 - H GLU 75 lone 6 97 - 6 - QB ALA 62 - H LEU 83 lone 6 81 - 8 - 2.1/7053=1, 10533/3.0=1...(4) HG LEU 109 - H GLU 75 lone 5 94 - 6 - 7045/4.6=1 HG3 ARG 44 - H LEU 83 lone 3 88 - 4 - HG2 ARG 44 - H LEU 83 lone 3 85 - 4 - HB3 LYS 58 - H GLU 75 lone 3 98 - 3 - QB ALA 62 - H GLU 75 lone 3 76 - 3 - 2.1/7053=2 HG LEU 36 - H GLU 75 lone 2 90 - 2 - HG3 ARG 44 - H GLU 75 lone 1 84 - 2 - HG2 ARG 44 - H GLU 75 lone 1 81 - 2 - Peak 10538 from nnoeabs.peaks (1.35, 7.52, 118.83 ppm; 3.78 A): 6 out of 22 assignments used, quality = 0.93: HG LEU 83 + H LEU 83 OK 69 100 - 69 - 5.1=41, 2.1/10589=19...(9) HG3 LYS 88 + H LEU 83 OK 37 81 - 46 - 10075/4.7=10, 10679=8...(15) HD3 LYS 84 + H LEU 83 OK 27 90 - 30 - 10534/3.0=4, 7448/4.5=4...(13) HG3 LYS 84 + H LEU 83 OK 26 84 - 31 - 5.1/10560=4, 10534/3.0=4...(13) HG LEU 83 + H GLU 75 OK 24 98 - 24 - 2.1/10589=6, 3.0/10555=4...(6) HD3 LYS 58 + H LEU 83 OK 17 98 - 17 - 9565/3.0=4, 10544/4.0=2...(7) QB ALA 93 - H GLU 75 poor 8 60 - 14 - 3.6/7185=4, 10097=2...(4) QB ALA 64 - H LEU 83 lone 7 84 - 9 - 10534/3.0=1, 8409/4.0=1 QB ALA 93 - H LEU 83 poor 7 63 - 12 - 3.6/7185=4, 4.9/2594=2, 10097=2 HG3 LYS 88 - H GLU 75 lone 7 76 - 9 - 10679=2, 10037/4.0=1...(4) HG3 LYS 31 - H LEU 83 lone 7 91 - 7 - 10534/3.0=1, 10544/4.0=1 HG3 LYS 84 - H GLU 75 lone 5 80 - 7 - 4.0/10664=1, 5.1/10560=1 HD3 LYS 84 - H GLU 75 lone 5 85 - 6 - 5.4/10664=1 HD3 LYS 58 - H GLU 75 lone 3 95 - 3 - HG LEU 17 - H LEU 83 lone 3 69 - 4 - HG LEU 17 - H GLU 75 lone 2 66 - 2 - HG3 LYS 31 - H GLU 75 lone 1 87 - 2 - QB ALA 64 - H GLU 75 lone 1 80 - 1 - HB3 LYS 98 - H GLU 75 lone 1 56 - 2 - HB3 LYS 98 - H LEU 83 lone 1 59 - 2 - QB ALA 3 - H LEU 83 lone 1 65 - 1 - QB ALA 3 - H GLU 75 lone 0 62 - 1 - Peak 10539 from nnoeabs.peaks (1.24, 7.52, 118.83 ppm; 4.58 A): 1 out of 18 assignments used, quality = 1.00: HB2 LEU 83 + H LEU 83 OK 100 100 - 100 - 4.0=100 HB2 LEU 83 - H GLU 75 OK 33 98 - 34 - 10556=8, 1.8/10555=7...(7) HG2 LYS 84 - H LEU 83 OK 29 69 - 43 - 5.1/10560=6, 10535/3.0=5...(14) HG13 ILE 23 - H LEU 83 OK 26 98 - 26 - 10545/4.0=6, 8933/4.7=5...(7) HD2 LYS 84 - H LEU 83 OK 23 59 - 39 - 1.8/10538=5, 10535/3.0=4...(13) HG12 ILE 67 - H LEU 83 OK 13 99 - 13 - ~9750=3, 10545/4.0=2...(6) HD2 LYS 52 - H LEU 83 OK 13 100 - 13 - 10545/4.0=2, 10535/3.0=2 HD2 LYS 52 - H GLU 75 lone 9 98 - 9 - 2.9/7059=2, ~9938=1 HB3 LEU 15 - H LEU 83 lone 9 96 - 9 - 10535/3.0=1, 10545/4.0=1 HG12 ILE 28 - H GLU 75 poor 8 73 - 12 - 1.8/7059=2, 772/4.2=2...(6) HG2 LYS 84 - H GLU 75 lone 7 66 - 10 - 4.0/10664=2, 5.1/10560=2 HB3 LEU 15 - H GLU 75 lone 6 93 - 7 - 1.8/7059=1, 11188/4.6=1 HG12 ILE 28 - H LEU 83 lone 5 77 - 7 - 2.1/11184=1 HD2 LYS 84 - H GLU 75 lone 5 56 - 9 - 5.4/10664=2, 6.2/10560=1 HB ILE 61 - H LEU 83 lone 5 71 - 6 - ~9625=2, ~8380=2 HG12 ILE 67 - H GLU 75 lone 4 97 - 4 - 2117/3.6=1 HG13 ILE 23 - H GLU 75 lone 4 96 - 4 - HB ILE 61 - H GLU 75 lone 1 67 - 1 - Peak 10540 from nnoeabs.peaks (0.58, 7.52, 118.83 ppm; 3.88 A): 3 out of 8 assignments used, quality = 0.96: QD1 LEU 83 + H LEU 83 OK 77 94 - 82 - 4.7=55, 2.1/10589=20...(11) QD2 LEU 83 + H LEU 83 OK 74 91 - 82 - 4.7=55, 10536/3.0=17...(13) QD1 ILE 77 + H LEU 83 OK 32 100 - 32 - 10536/3.0=5, 10550/4.0=4...(13) QD1 LEU 83 - H GLU 75 OK 27 90 - 30 - 2.1/10589=6, 3.1/10555=4...(9) QD1 ILE 77 - H GLU 75 OK 26 98 - 26 - 8497/3.6=7, 2469/4.6=4...(6) QD2 LEU 83 - H GLU 75 OK 25 87 - 29 - 10589=7, 3.1/10555=4...(9) HB2 PRO 43 - H LEU 83 OK 15 100 - 15 - 10536/3.0=3, 10550/4.0=3...(5) HB2 PRO 43 - H GLU 75 lone 10 98 - 10 - 8497/3.6=3, 9956/4.2=1 Peak 10560 from nnoeabs.peaks (7.66, 7.52, 118.83 ppm; 3.94 A): 4 out of 22 assignments used, quality = 0.94: * H LYS 84 + H LEU 83 OK 81 100 - 81 - 4.5=65, 4.9/10589=10...(17) QD PHE 79 + H LEU 83 OK 35 81 - 44 - 10839/4.7=7, 10835/4.7=7...(15) H GLU 94 + H LEU 83 OK 30 98 - 30 - 7185=7, 3.0/2594=3...(14) H GLU 94 + H GLU 75 OK 27 95 - 29 - 7185=7, 3.0/2594=4...(10) H LYS 84 - H GLU 75 OK 27 98 - 28 - 3.6/10525=4, 4.2/10555=3...(8) H GLU 54 - H GLU 75 OK 27 87 - 31 - 3.0/7060=5, 6684/3.0=5...(12) HE22 GLN 96 - H LEU 83 OK 18 94 - 20 - 10957/3.0=3, 1.7/7065=2...(8) HE3 TRP 16 - H LEU 83 OK 17 90 - 20 - 10590/4.7=3, 10586/4.7=3...(10) H GLU 54 - H LEU 83 OK 17 91 - 19 - 3.0/7060=2, 10559/3.0=2...(8) HE22 GLN 96 - H GLU 75 OK 17 90 - 19 - ~10498=3, 1.7/7065=2...(7) QD PHE 79 - H GLU 75 poor 9 76 - 12 - 9920/3.6=2, 8483/4.2=2 H VAL 69 - H LEU 83 lone 8 85 - 9 - 10360/4.6=1, 10586/4.7=1 HE3 TRP 16 - H GLU 75 lone 7 85 - 8 - 8839/4.2=2, 9920/3.6=1 H LEU 51 - H LEU 83 lone 5 63 - 8 - 3.6/10531=1, 10559/3.0=1 H LEU 51 - H GLU 75 lone 4 60 - 6 - HD21 ASN 108 - H LEU 83 lone 3 95 - 3 - HE21 GLN 19 - H LEU 83 lone 3 82 - 4 - H VAL 69 - H GLU 75 lone 3 81 - 4 - HD21 ASN 20 - H LEU 83 lone 3 87 - 3 - HE21 GLN 19 - H GLU 75 lone 3 78 - 3 - HD21 ASN 108 - H GLU 75 lone 2 91 - 2 - HD21 ASN 20 - H GLU 75 lone 2 83 - 2 - Peak 10616 from nnoeabs.peaks (8.88, 8.46, 121.26 ppm; 5.64 A): 4 out of 7 assignments used, quality = 0.87: H TRP 80 + H ASP 82 OK 74 100 - 74 - 10356/4.6=36...(11) H SER 105 + H ASP 82 OK 24 95 - 26 - 4.4/10364=8, 4.4/10364=8...(7) H GLU 101 + H ASP 82 OK 21 82 - 26 - 4.0/10393=6, 10009/4.6=4...(8) H LEU 15 + H ASP 82 OK 15 98 - 15 - 10009/4.6=2, 8820=2...(4) H LYS 13 - H ASP 82 lone 8 81 - 10 - 7.1/10629=3, 10009/4.6=1 H ALA 64 - H ASP 82 poor 7 71 - 10 - 9690/4.0=2, 9690/4.6=1 H ALA 24 - H ASP 82 lone 2 59 - 4 - Peak 10617 from nnoeabs.peaks (8.46, 9.45, 118.83 ppm; 5.73 A): 2 out of 6 assignments used, quality = 1.00: * H ASP 82 + H GLN 81 OK 100 100 - 100 - 4.6=100 H ASN 78 + H GLN 81 OK 69 99 - 70 - 2.9/9985=42, 4.6/9996=27...(7) H THR 74 - H GLN 81 OK 19 98 - 19 - 7154/4.6=4, 4.6/10618=4...(7) H ALA 22 - H GLN 81 OK 15 100 - 15 - 11193/4.6=8, 10656/3.0=2 H LEU 55 - H GLN 81 OK 12 92 - 13 - 7154/4.6=2, 7114/9985=2...(6) H HIS 7 - H GLN 81 lone 7 98 - 7 - 4.5/9996=2 Peak 10618 from nnoeabs.peaks (7.53, 9.45, 118.83 ppm; 6.00 A): 6 out of 7 assignments used, quality = 0.90: H LEU 83 + H GLN 81 OK 63 100 - 63 - 4.6/10358=39...(6) HD21 ASN 78 + H GLN 81 OK 29 63 - 46 - 4.5/9985=36, 5.6/10617=8 H ALA 95 + H GLN 81 OK 28 99 - 29 - 10980/3.6=8, 2.9/10625=5...(6) H GLU 75 + H GLN 81 OK 27 100 - 27 - 10361/4.6=9, 10980/3.6=5...(6) H GLN 86 + H GLN 81 OK 18 71 - 26 - 5.0/10649=7, 7501/4.9=7...(6) HZ2 TRP 42 + H GLN 81 OK 15 94 - 15 - 10980/3.6=7, 10361/4.6=1...(5) HD22 ASN 87 - H GLN 81 lone 6 89 - 6 - 10361/4.6=2 Peak 10619 from nnoeabs.peaks (7.31, 9.45, 118.83 ppm; 5.22 A): 4 out of 12 assignments used, quality = 0.95: HE3 TRP 80 + H GLN 81 OK 71 98 - 73 - 11291=27, 5.9/10356=24...(11) HE22 GLN 81 + H GLN 81 OK 55 92 - 60 - 6.5=51, 10659/3.0=7...(6) QE PHE 79 + H GLN 81 OK 41 100 - 41 - 6.5/9996=16, 4.4/10624=6...(11) QD PHE 99 + H GLN 81 OK 29 98 - 30 - 2524/3.6=5, 10732/4.6=5...(10) HZ PHE 10 - H GLN 81 OK 27 100 - 27 - 10796/3.0=6, ~10661=5...(8) H ASN 20 - H GLN 81 OK 19 100 - 19 - 2524/3.6=3, 2544/4.6=3...(7) HE3 TRP 60 - H GLN 81 OK 18 97 - 19 - ~11085=3, 10659/3.0=3...(9) HZ3 TRP 42 - H GLN 81 OK 12 88 - 14 - 10008/3.6=4, 4.3/10618=2...(4) QE PHE 104 - H GLN 81 OK 12 100 - 12 - 2524/3.6=2, 7167/4.6=2...(5) HZ2 TRP 48 - H GLN 81 OK 11 100 - 11 - 10659/3.0=2, 10892/4.9=1...(5) HH2 TRP 42 - H GLN 81 poor 9 63 - 15 - 2524/3.6=3, 2.5/10618=2...(6) HE22 GLN 50 - H GLN 81 lone 3 61 - 4 - 10008/3.6=1 Peak 10621 from nnoeabs.peaks (5.67, 9.45, 118.83 ppm; 6.00 A): 0 out of 0 assignments used, low quality = 0.00: Peak 10622 from nnoeabs.peaks (4.39, 9.45, 118.83 ppm; 6.00 A): 2 out of 5 assignments used, quality = 0.93: HA ASN 78 + H GLN 81 OK 85 99 - 85 - 9985=50, 3.6/9996=34...(9) HA ASP 82 + H GLN 81 OK 57 80 - 70 - 3.0/10358=47...(8) HA GLU 101 - H GLN 81 OK 27 71 - 39 - 3.0/10192=11...(10) HA ASN 85 - H GLN 81 OK 24 77 - 31 - 10610/4.0=7, 10611/4.9=6...(7) HA VAL 103 - H GLN 81 OK 17 100 - 17 - 10610/4.0=5, 10611/4.9=3...(5) Peak 10623 from nnoeabs.peaks (3.86, 9.45, 118.83 ppm; 6.00 A): 1 out of 9 assignments used, quality = 1.00: * HA GLN 81 + H GLN 81 OK 100 100 - 100 - 3.0=100 HA VAL 69 - H GLN 81 OK 39 100 - 39 - 8456/4.0=9, 10605/4.9=5...(12) HD3 PRO 43 - H GLN 81 OK 28 100 - 28 - ~11173=5, 10609/4.0=4...(11) HA GLU 94 - H GLN 81 OK 24 98 - 24 - 3.6/10618=5, 10630/4.6=4...(8) HB3 SER 107 - H GLN 81 OK 11 97 - 12 - 10609/4.0=2, 10605/4.9=2...(5) HA ILE 61 - H GLN 81 poor 10 63 - 15 - 10609/4.0=2, 10605/4.9=2...(7) HB2 SER 107 - H GLN 81 lone 8 79 - 9 - 10609/4.0=1, 10605/4.9=1 HB3 SER 4 - H GLN 81 lone 7 100 - 7 - 10609/4.0=1 HA3 GLY 32 - H GLN 81 lone 5 82 - 6 - Peak 10624 from nnoeabs.peaks (3.80, 9.45, 118.83 ppm; 6.00 A): 2 out of 11 assignments used, quality = 0.95: HA TRP 80 + H GLN 81 OK 84 84 - 100 - 3.6=100 HB2 PHE 79 + H GLN 81 OK 70 99 - 71 - 4.7/10356=40...(7) HA LYS 84 - H GLN 81 OK 30 99 - 31 - 10392/4.6=5, ~11173=4...(10) HA ALA 73 - H GLN 81 OK 24 97 - 24 - ~7022=7, ~11173=7...(5) HB3 TRP 16 - H GLN 81 OK 20 93 - 22 - 7158/4.6=6, 2540/4.6=4...(5) HB2 SER 105 - H GLN 81 lone 8 97 - 8 - 3.9/10009=3, 10392/4.6=1 HB3 SER 105 - H GLN 81 lone 8 96 - 8 - 3.9/10009=3, 10392/4.6=1 HA ARG 44 - H GLN 81 lone 6 80 - 8 - ~6530=2, 2530/4.6=1, 2540/4.6=1 HA3 GLY 97 - H GLN 81 lone 6 79 - 7 - 2540/4.6=1, 7158/4.6=1 HA LYS 98 - H GLN 81 lone 5 97 - 5 - HA3 GLY 32 - H GLN 81 lone 2 63 - 3 - Peak 10625 from nnoeabs.peaks (3.48, 9.45, 118.83 ppm; 6.00 A): 1 out of 7 assignments used, quality = 1.00: HB3 TRP 80 + H GLN 81 OK 100 100 - 100 - 4.6=100 HA ALA 95 - H GLN 81 OK 27 100 - 27 - 2522/3.6=6, 2.9/10618=6...(6) HA LEU 51 - H GLN 81 OK 18 99 - 18 - 2522/3.6=5, 7165/4.6=5...(4) HA ARG 66 - H GLN 81 OK 11 91 - 12 - 2522/3.6=3, 7165/4.6=3 HB2 SER 38 - H GLN 81 OK 10 99 - 10 - 7165/4.6=3, 2522/3.6=2 HA GLN 49 - H GLN 81 poor 10 88 - 11 - 2532/4.6=3, 2522/3.6=2...(4) HA PRO 43 - H GLN 81 poor 9 63 - 14 - 3.6/10623=4, 1217/3.0=2...(5) Peak 10626 from nnoeabs.peaks (2.64, 9.45, 118.83 ppm; 5.28 A): 1 out of 6 assignments used, quality = 0.98: * HB3 GLN 81 + H GLN 81 OK 98 98 - 100 - 4.0=100 HG3 GLN 72 - H GLN 81 OK 36 100 - 37 - 9873/3.0=11, ~9872=6...(9) HB2 ASP 82 - H GLN 81 OK 30 61 - 49 - 4.0/10358=36...(4) HB3 PHE 10 - H GLN 81 OK 15 93 - 17 - 9989/9985=3, ~10652=3...(7) HB3 ASP 65 - H GLN 81 lone 9 98 - 9 - ~10654=1, 10653/3.0=1...(4) HB2 PHE 40 - H GLN 81 lone 5 89 - 5 - 10375/4.6=2 Peak 10627 from nnoeabs.peaks (2.36, 9.45, 118.83 ppm; 5.53 A): 2 out of 12 assignments used, quality = 1.00: * HB2 GLN 81 + H GLN 81 OK 100 100 - 100 - 4.0=100 HB2 GLU 101 + H GLN 81 OK 46 100 - 46 - 10192=13, 10655/3.0=7...(12) HG2 GLU 75 - H GLN 81 OK 26 95 - 28 - 10393/4.6=5, 10597/4.0=5...(8) HB2 PRO 100 - H GLN 81 OK 25 97 - 25 - 2809/4.6=7, 3.9/10009=5...(8) HB3 LEU 17 - H GLN 81 OK 19 100 - 20 - 10655/3.0=4, ~11174=3...(6) HG2 GLU 54 - H GLN 81 OK 16 99 - 16 - 10393/4.6=4, 10655/3.0=3...(5) HG2 GLU 56 - H GLN 81 lone 6 80 - 7 - 9521/4.9=2, 10597/4.0=1 HG3 GLN 19 - H GLN 81 lone 4 63 - 6 - 5.0/10619=2 HG2 GLN 50 - H GLN 81 lone 3 69 - 5 - HB2 PHE 41 - H GLN 81 lone 3 82 - 4 - HB3 ASP 26 - H GLN 81 lone 2 75 - 3 - HB2 ASP 26 - H GLN 81 lone 2 65 - 3 - Peak 10629 from nnoeabs.peaks (2.50, 8.46, 121.26 ppm; 5.16 A): 4 out of 5 assignments used, quality = 0.80: HG3 GLN 81 + H ASP 82 OK 59 100 - 59 - 4.9/10358=29...(7) HG3 GLN 86 + H ASP 82 OK 33 99 - 33 - 10384/3.0=8, 10606/4.6=7...(7) HE3 LYS 13 + H ASP 82 OK 19 98 - 20 - 10606/4.6=5, 10654/3.6=5...(4) HB2 ASP 53 + H ASP 82 OK 11 95 - 12 - 4.5/6689=2, 10384/3.0=2...(6) HB3 TYR 39 - H ASP 82 lone 9 98 - 9 - 10606/4.6=1, 10384/3.0=1 Peak 10630 from nnoeabs.peaks (3.86, 8.46, 121.26 ppm; 5.45 A): 1 out of 9 assignments used, quality = 1.00: * HA GLN 81 + H ASP 82 OK 100 100 - 100 - 3.6=100 HA VAL 69 - H ASP 82 OK 26 100 - 26 - 8456/4.6=7, 3.0/10360=4...(6) HA GLU 94 - H ASP 82 OK 24 98 - 24 - 2594/4.6=4, 3.6/10361=4...(7) HD3 PRO 43 - H ASP 82 OK 11 100 - 11 - 10623/4.6=3, 10609/4.6=3 HB3 SER 107 - H ASP 82 lone 7 98 - 7 - 10609/4.6=2, 10623/4.6=1 HB3 SER 4 - H ASP 82 lone 5 100 - 5 - HB2 SER 107 - H ASP 82 lone 4 79 - 5 - 10609/4.6=1 HA3 GLY 32 - H ASP 82 lone 4 82 - 5 - HA ILE 61 - H ASP 82 lone 4 63 - 6 - 10609/4.6=2, 10623/4.6=1 Peak 10632 from nnoeabs.peaks (4.38, 8.46, 121.26 ppm; 3.63 A): 3 out of 5 assignments used, quality = 0.90: HA ASP 82 + H ASP 82 OK 75 75 - 100 - 3.0=100 HA ASN 78 + H ASP 82 OK 47 100 - 47 - 9985/4.6=13, 2470=12...(13) HA ASN 85 + H ASP 82 OK 21 82 - 26 - ~10391=10, ~10381=7...(7) HA GLU 101 - H ASP 82 poor 8 65 - 13 - 3.0/10393=3, 3.0/10616=2...(5) HA VAL 103 - H ASP 82 lone 8 100 - 8 - 10610/4.6=2 Peak 10634 from nnoeabs.peaks (4.73, 8.46, 121.26 ppm; 5.50 A): 2 out of 3 assignments used, quality = 0.67: HA PHE 79 + H ASP 82 OK 54 99 - 55 - 3.6/10616=15...(7) HA TRP 16 + H ASP 82 OK 28 92 - 31 - 10371/4.0=7, 3.0/10392=5...(8) HA LEU 36 - H ASP 82 lone 8 96 - 8 - 10371/4.0=2, 10370/4.0=2 Peak 10703 from nnoeabs.peaks (3.65, 7.26, 115.86 ppm; 5.13 A): 3 out of 8 assignments used, quality = 0.96: HD3 PRO 100 + H PHE 99 OK 91 91 - 100 - 4.8=100 HB2 SER 9 + H PHE 99 OK 37 100 - 37 - 8700=7, 1.8/8700=6...(10) HB3 SER 9 + H PHE 99 OK 37 100 - 37 - 8700=7, 1.8/8700=6...(10) HA2 GLY 97 - H PHE 99 OK 34 93 - 37 - 3.6/10142=24, 3.0/10141=14 HB3 PHE 79 - H PHE 99 OK 27 92 - 29 - 11094/6.5=8, 10733/4.5=5...(7) HB3 SER 34 - H PHE 99 lone 9 100 - 9 - 2786/4.8=1, 3809/3.0=1 HA GLU 63 - H PHE 99 lone 5 82 - 6 - HA2 GLY 30 - H PHE 99 lone 2 70 - 3 - Peak 10732 from nnoeabs.peaks (8.62, 8.86, 116.56 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: H PHE 104 + H SER 105 OK 100 100 - 100 - 4.6=100 Peak 10733 from nnoeabs.peaks (9.18, 8.86, 116.56 ppm; 5.41 A): 3 out of 4 assignments used, quality = 0.82: H TRP 16 + H SER 105 OK 59 99 - 60 - 3.6/10249=23...(11) H LEU 12 + H SER 105 OK 45 88 - 51 - 3.0/7298=11, 6108=9...(11) H GLN 27 + H SER 105 OK 20 100 - 20 - 4.7/8976=4, 4.5/10248=3 HE1 TRP 80 - H SER 105 lone 8 93 - 8 - 5.3/2539=2, 5.3/2529=2 Peak 10761 from nnoeabs.peaks (0.03, 7.01, 118.78 ppm; 4.32 A): 2 out of 2 assignments used, quality = 0.93: HG13 ILE 61 + H LYS 58 OK 74 100 - 74 - 3.2/6747=13, 3.0/6749=12...(19) HG12 ILE 61 + H LYS 58 OK 74 99 - 74 - 3.2/6747=13, 3.0/6749=12...(19) Peak 10769 from nnoeabs.peaks (3.42, 8.80, 113.81 ppm; 6.00 A): 3 out of 5 assignments used, quality = 0.74: HB3 PHE 40 + H ILE 23 OK 56 84 - 67 - 4.1/8895=43, 8913/4.0=13...(6) HA ILE 77 + H ILE 23 OK 30 85 - 35 - 8913/4.0=8, 8914/4.9=8...(8) HB3 TRP 48 + H ILE 23 OK 15 79 - 20 - 8913/4.0=5, 8918/5.0=5...(4) HA ARG 66 - H ILE 23 poor 9 63 - 14 - 3.0/6286=3, ~607=2...(5) HA GLN 49 - H ILE 23 lone 3 68 - 5 - Peak 10774 from nnoeabs.peaks (6.61, 8.80, 113.81 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.84: QD TYR 39 + H ILE 23 OK 84 100 - 85 - 8134/3.7=44, 4.6/8895=35...(7) Peak 10776 from nnoeabs.peaks (7.28, 11.12, 131.18 ppm; 5.36 A): 2 out of 15 assignments used, quality = 1.00: HH2 TRP 42 + HE1 TRP 42 OK 100 100 - 100 - 5.0=100 HE3 TRP 80 + HE1 TRP 42 OK 57 92 - 62 - 2.5/10723=31, ~10712=12...(10) QD PHE 99 - HE1 TRP 42 OK 22 92 - 24 - 10168/10860=7...(8) HE3 TRP 60 - HE1 TRP 42 OK 16 93 - 17 - 2.5/10777=5, ~10712=3...(7) QE PHE 79 - HE1 TRP 42 OK 16 85 - 18 - 2.2/10777=3, 10711/2.6=2...(7) HH2 TRP 60 - HE1 TRP 42 OK 13 88 - 14 - 2.4/10777=5, ~10712=3...(4) H ASN 20 - HE1 TRP 42 OK 10 77 - 13 - 8114/2.6=3, 8114/10269=2...(6) QE PHE 104 - HE1 TRP 42 poor 9 77 - 11 - 2.2/10269=2...(4) H PHE 99 - HE1 TRP 42 lone 8 87 - 10 - 5596/5.9=2, ~11105=2...(4) HZ PHE 79 - HE1 TRP 42 poor 8 73 - 11 - ~10711=2, ~5725=1...(6) HE3 TRP 48 - HE1 TRP 42 lone 6 99 - 6 - 10989/10790=1 HZ PHE 10 - HE1 TRP 42 poor 6 59 - 10 - 2.2/10777=2, ~10712=1 QE PHE 10 - HE1 TRP 42 lone 5 75 - 6 - 5601/2.8=1, 5596/5.9=1 HE22 GLN 86 - HE1 TRP 42 lone 4 99 - 4 - HZ2 TRP 48 - HE1 TRP 42 lone 3 59 - 5 - Peak 10777 from nnoeabs.peaks (7.22, 11.12, 131.18 ppm; 5.49 A): 3 out of 8 assignments used, quality = 0.80: HZ3 TRP 80 + HE1 TRP 42 OK 73 100 - 73 - 10723=38, 10712/2.6=19...(13) HZ3 TRP 60 + HE1 TRP 42 OK 17 100 - 16 - 10712/2.6=5, 2.5/10776=2...(7) HZ PHE 79 + HE1 TRP 42 OK 11 77 - 14 - 10712/2.6=3, 2.2/10776=2...(6) HD21 ASN 85 - HE1 TRP 42 lone 9 99 - 9 - 10712/2.6=3, 7482/5.3=2 HD1 TRP 60 - HE1 TRP 42 lone 7 87 - 8 - 10712/2.6=2, 5.1/10776=1 QE PHE 10 - HE1 TRP 42 lone 6 75 - 8 - 10712/2.6=2, 5516/5.9=1 HH2 TRP 60 - HE1 TRP 42 lone 5 59 - 9 - ~10712=3, 10712/2.6=2 H PHE 99 - HE1 TRP 42 lone 5 61 - 9 - 4.5/10776=2, ~11105=2 Peak 10792 from nnoeabs.peaks (4.45, 9.20, 127.20 ppm; 4.65 A): 1 out of 6 assignments used, quality = 0.49: HA VAL 21 + HE1 TRP 80 OK 49 100 - 49 - 3.0/10519=25...(4) HA SER 9 - HE1 TRP 80 lone 6 93 - 6 - 590/8882=2, 578/8879=1 HA2 GLY 32 - HE1 TRP 80 lone 4 100 - 4 - HA ASP 82 - HE1 TRP 80 lone 3 70 - 4 - HA GLU 101 - HE1 TRP 80 lone 2 79 - 3 - HA SER 107 - HE1 TRP 80 lone 2 75 - 2 - Peak 10798 from nnoeabs.peaks (3.12, 7.76, 123.66 ppm; 5.72 A): 5 out of 6 assignments used, quality = 0.92: HB3 PHE 99 + H VAL 102 OK 73 100 - 74 - 1.8/10214=26, 10936=17...(7) HB3 ASN 71 + H VAL 102 OK 47 97 - 49 - 10198/4.6=8, 10217/4.0=7...(13) HB2 HIS 7 + H VAL 102 OK 28 91 - 31 - 1.8/10214=15...(6) HB3 ASN 87 + H VAL 102 OK 12 96 - 12 - 10198/4.6=2, 10217/4.0=2...(4) HB2 TRP 16 + H VAL 102 OK 11 99 - 11 - 11048/4.6=3, 10216/4.0=2 HA LYS 52 - H VAL 102 lone 6 82 - 7 - 1500/4.7=2, 9825/6953=1 Peak 10799 from nnoeabs.peaks (5.25, 8.62, 127.23 ppm; 5.73 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 104 + H PHE 104 OK 100 100 - 100 - 3.0=100 HA THR 33 - H PHE 104 OK 41 100 - 41 - 10229/4.5=7, 5717/4.5=6...(11) Peak 10800 from nnoeabs.peaks (5.11, 8.85, 126.44 ppm; 3.97 A): 3 out of 4 assignments used, quality = 0.67: HA VAL 25 + H LYS 13 OK 46 100 - 46 - 10292/3.6=18...(7) HA ASP 46 + H LYS 13 OK 25 85 - 30 - 3.0/9739=3, 264/4.0=3...(13) HA PHE 99 + H LYS 13 OK 19 100 - 19 - 10292/3.6=5, 3.8/2795=3...(5) HA ASN 20 - H LYS 13 lone 6 100 - 6 - 10292/3.6=2 Peak 10803 from nnoeabs.peaks (5.26, 8.54, 119.92 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.65: HA PHE 104 + H VAL 14 OK 59 98 - 61 - 10242=22, 8085/4.0=19...(14) HA THR 33 + H VAL 14 OK 13 99 - 13 - 8085/4.0=3, 10229/8531=1...(4) Peak 10804 from nnoeabs.peaks (0.79, 8.89, 126.92 ppm; 4.92 A): 4 out of 11 assignments used, quality = 0.93: QG2 ILE 23 + H LEU 15 OK 69 99 - 69 - 3.2/8829=32...(13) HG2 LYS 52 + H LEU 15 OK 57 100 - 57 - 10432/4.8=7, 1.8/6148=7...(15) QD1 ILE 23 + H LEU 15 OK 32 59 - 55 - 4.2/8829=27, 2.1/6151=9...(12) QD2 LEU 36 + H LEU 15 OK 28 100 - 28 - 8249/4.8=8, 8247/4.0=4...(9) QG2 ILE 28 - H LEU 15 OK 28 99 - 28 - 10770/3.6=9, 8140/4.2=3...(7) QD1 ILE 67 - H LEU 15 OK 24 99 - 24 - 8429/4.8=5, 2132/4.6=4...(8) QD1 ILE 11 - H LEU 15 OK 23 82 - 27 - 2.1/8738=6, 2.1/10285=4...(7) HB3 LEU 55 - H LEU 15 OK 22 87 - 26 - 4.0/8820=6, 1676/4.8=6...(8) QG2 VAL 69 - H LEU 15 OK 15 97 - 16 - 11169/4.2=3...(4) QG2 ILE 90 - H LEU 15 OK 10 98 - 10 - 620/8829=2, 10770/3.6=1 QD2 LEU 109 - H LEU 15 lone 3 59 - 5 - Peak 10805 from nnoeabs.peaks (4.74, 9.17, 129.32 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.96: HA TRP 16 + H TRP 16 OK 79 79 - 100 - 2.9=100 HA PHE 79 + H TRP 16 OK 61 100 - 62 - 3.7/11203=10, ~2503=9...(14) HA LEU 36 + H TRP 16 OK 46 87 - 53 - 3.0/9141=11, 3.0/9140=11...(13) Peak 10806 from nnoeabs.peaks (2.36, 6.92, 124.25 ppm; 6.00 A): 2 out of 12 assignments used, quality = 1.00: HB3 LEU 17 + H LEU 17 OK 100 100 - 100 - 4.0=100 HB2 PHE 41 + H LEU 17 OK 54 85 - 64 - ~9228=14, ~9229=12...(14) HB2 GLU 101 - H LEU 17 OK 21 100 - 21 - 10205/4.8=3, 477/4.8=3...(8) HG2 GLU 54 - H LEU 17 OK 17 98 - 17 - 8346/4.8=4, 8346/4.8=4...(6) HB2 GLN 81 - H LEU 17 OK 17 100 - 17 - 10205/4.8=2, 10205/4.8=2...(8) HB2 PRO 100 - H LEU 17 OK 16 99 - 16 - 2.3/8841=3, 445/3.0=2...(6) HB3 ASP 26 - H LEU 17 OK 15 71 - 21 - ~8549=5, ~10323=3...(8) HG2 GLU 56 - H LEU 17 OK 14 84 - 17 - 445/3.0=3, 453/4.0=3...(7) HG3 GLN 19 - H LEU 17 OK 13 68 - 19 - 3.8/8841=4, 5.0/6239=4...(5) HB2 ASP 26 - H LEU 17 OK 12 61 - 20 - ~8549=5, ~10323=3...(8) HG2 GLU 75 - H LEU 17 OK 11 96 - 11 - 8346/4.8=1, 8346/4.8=1...(4) HG2 GLN 50 - H LEU 17 lone 5 73 - 7 - Peak 10807 from nnoeabs.peaks (4.56, 8.40, 118.06 ppm; 5.68 A): 1 out of 14 assignments used, quality = 1.00: HA ASP 18 + H ASP 18 OK 100 100 - 100 - 3.0=100 HA ILE 11 - H ASP 18 OK 38 99 - 39 - 8760/4.6=9, 3.2/8736=6...(12) HA ASP 65 - H ASP 18 OK 26 98 - 26 - 490=5, 8854/3.6=4...(13) HA ASP 65 - H ASP 53 OK 17 88 - 19 - 3.6/9448=7, 490=3...(5) HA ILE 11 - H ASP 53 OK 17 89 - 19 - 3.2/8736=4, 4.2/8744=4...(5) HA ASP 18 - H ASP 53 OK 15 91 - 16 - 490=3, 8851/4.7=2...(7) HA ASN 71 - H ASP 53 OK 12 55 - 21 - 2.9/6972=7, 3.6/7003=4...(4) HA TYR 39 - H ASP 53 poor 10 57 - 17 - 1098/4.0=4, ~1604=3...(5) HA THR 8 - H ASP 53 poor 9 57 - 16 - 3.0/6660=5, 91/4.7=4...(4) HA ASN 71 - H ASP 18 poor 7 65 - 10 - 3.6/7003=3, 2.9/6972=3 HB THR 37 - H ASP 18 lone 6 71 - 8 - 3.9/9448=3 HB THR 37 - H ASP 53 lone 4 60 - 7 - 3.9/9448=2 HA TYR 39 - H ASP 18 lone 4 68 - 5 - HA THR 8 - H ASP 18 lone 3 68 - 5 - Peak 10808 from nnoeabs.peaks (5.10, 7.63, 113.39 ppm; 4.82 A): 2 out of 8 assignments used, quality = 1.00: HA ASN 20 + HD21 ASN 20 OK 100 100 - 100 - 4.4=100 HA ASN 20 + HE21 GLN 19 OK 60 99 - 61 - 554=12, 4.4/6251=12...(10) HA PHE 99 - HD21 ASN 20 OK 40 100 - 40 - 565/3.5=9, 558/3.5=9...(9) HA VAL 25 - HD21 ASN 20 OK 18 100 - 18 - 558/3.5=4, 565/3.5=4...(6) HA PHE 99 - HE21 GLN 19 OK 15 99 - 15 - 4.8/10173=7, 10159/4.5=2...(5) HA ASP 46 - HD21 ASN 20 OK 12 82 - 15 - 558/3.5=4, 565/3.5=4...(5) HA VAL 25 - HE21 GLN 19 lone 4 99 - 4 - HA ASP 46 - HE21 GLN 19 lone 3 80 - 4 - Peak 10809 from nnoeabs.peaks (-0.02, 8.68, 116.09 ppm; 5.89 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 21 + H VAL 21 OK 100 100 - 100 - 4.0=100 QB ALA 95 - H VAL 21 OK 41 100 - 41 - 10124/4.0=18, 585/4.0=14...(4) Peak 10810 from nnoeabs.peaks (1.52, 8.92, 123.89 ppm; 5.12 A): 8 out of 11 assignments used, quality = 0.93: HG LEU 12 + H ALA 24 OK 60 99 - 61 - 2.1/10846=16, ~8073=8...(17) QB ALA 73 + H ALA 24 OK 34 100 - 34 - 9898=8, 2.9/7024=4...(8) HG LEU 109 + H ALA 24 OK 30 96 - 32 - 2.1/6297=4, ~3036=3...(13) HB3 LYS 84 + H ALA 24 OK 20 100 - 20 - 3237/4.7=3, 8931/4.4=3...(6) HB3 LEU 109 + H ALA 24 OK 20 65 - 30 - 3.1/6297=4, 3.0/6298=4...(13) HB3 LEU 51 + H ALA 24 OK 17 68 - 25 - 3.1/8937=7, 3.1/10845=4...(10) HD2 LYS 88 + H ALA 24 OK 16 100 - 16 - 8931/4.4=4, 8929/4.4=4...(5) HD3 LYS 88 + H ALA 24 OK 16 100 - 16 - 8931/4.4=4, 8929/4.4=4...(5) HB3 LEU 83 - H ALA 24 poor 7 61 - 11 - 8929/4.4=4, 8931/4.4=3 HB3 LYS 58 - H ALA 24 lone 4 70 - 6 - ~10866=1 HG2 PRO 43 - H ALA 24 lone 1 59 - 2 - Peak 10811 from nnoeabs.peaks (7.23, 7.17, 109.31 ppm; 3.05 A): 3 out of 8 assignments used, quality = 0.49: HZ3 TRP 60 + HE21 GLN 27 OK 25 99 - 26 - 10812/1.7=9, ~10832=4...(6) HH2 TRP 60 + HE21 GLN 27 OK 18 79 - 22 - 10812/1.7=8, ~10812=4...(5) QE PHE 10 + HE21 GLN 27 OK 17 91 - 19 - 10812/1.7=7, 9011/3.5=3...(7) H PHE 99 - HE21 GLN 27 poor 9 81 - 11 - 4.8/10177=4, 10812/1.7=3 HZ PHE 79 - HE21 GLN 27 lone 7 92 - 7 - 10812/1.7=3, 2.2/5723=1 HD1 TRP 60 - HE21 GLN 27 lone 3 70 - 5 - 2.6/8644=1 HD21 ASN 85 - HE21 GLN 27 lone 3 93 - 3 - 10812/1.7=1 HZ3 TRP 80 - HE21 GLN 27 lone 3 98 - 3 - 10812/1.7=1 Peak 10812 from nnoeabs.peaks (7.24, 6.69, 109.31 ppm; 2.99 A): 3 out of 9 assignments used, quality = 0.52: HZ3 TRP 60 + HE22 GLN 27 OK 24 96 - 26 - 10811/1.7=10...(6) HH2 TRP 60 + HE22 GLN 27 OK 22 88 - 25 - 10811/1.7=7, ~10811=4...(7) QE PHE 10 + HE22 GLN 27 OK 18 96 - 19 - 10811/1.7=6, 9011/3.5=4...(8) H PHE 99 - HE22 GLN 27 lone 8 90 - 9 - 10811/1.7=4, 9011/3.5=1 HZ PHE 79 - HE22 GLN 27 lone 7 97 - 7 - 10811/1.7=3, 9011/3.5=1 HE3 TRP 48 - HE22 GLN 27 lone 4 63 - 6 - 4.2/8626=1, 4.2/8630=1 HZ3 TRP 80 - HE22 GLN 27 lone 3 93 - 3 - 10811/1.7=1 HD21 ASN 85 - HE22 GLN 27 lone 3 85 - 3 - 10811/1.7=1 HE22 GLN 86 - HE22 GLN 27 lone 1 63 - 1 - Peak 10813 from nnoeabs.peaks (8.19, 8.00, 109.20 ppm; 3.46 A): 3 out of 5 assignments used, quality = 0.71: H VAL 29 + H GLY 32 OK 56 100 - 56 - 9079=17, 4.0/9084=10...(10) H LEU 70 + H GLY 32 OK 22 92 - 24 - 3.0/8208=5, 11215/4.6=4...(12) H PHE 10 + H GLY 32 OK 16 92 - 17 - 4.3/8209=3, 4.3/8209=3...(7) H PHE 79 - H GLY 32 lone 2 70 - 2 - HE3 TRP 42 - H GLY 32 lone 1 77 - 2 - Peak 10814 from nnoeabs.peaks (8.73, 8.00, 109.20 ppm; 6.00 A): 0 out of 2 assignments used, low quality = 0.14: H ASN 85 - H GLY 32 OK 14 73 - 19 - 2.9/3309=5, 4.0/3323=4...(6) H ALA 45 - H GLY 32 lone 4 100 - 4 - Peak 10815 from nnoeabs.peaks (7.71, 8.28, 114.78 ppm; 6.00 A): 2 out of 5 assignments used, quality = 1.00: H TYR 39 + H SER 38 OK 100 100 - 100 - 4.6=100 H LEU 51 + H SER 38 OK 50 97 - 52 - 1084/3.0=10, 1094/3.9=10...(10) QD PHE 79 - H SER 38 OK 21 88 - 24 - 1094/3.9=6, 1089/3.9=6...(5) H VAL 69 - H SER 38 lone 8 84 - 9 - 1089/3.9=2, 1094/3.9=1 HE3 TRP 16 - H SER 38 lone 5 79 - 6 - Peak 10816 from nnoeabs.peaks (7.84, 8.41, 115.44 ppm; 5.46 A): 2 out of 4 assignments used, quality = 0.95: H ALA 47 + H TRP 48 OK 93 93 - 100 - 4.6=100 HE22 GLN 49 + H TRP 48 OK 36 100 - 36 - 6.8/9353=13, 1.7/9363=12...(7) H ARG 66 - H TRP 48 OK 18 100 - 18 - 5.8/8600=3, 1337/3.6=3...(5) H THR 37 - H TRP 48 lone 7 92 - 7 - 1337/3.6=1, 6449/3.6=1 Peak 10817 from nnoeabs.peaks (3.39, 7.57, 118.11 ppm; 4.33 A): 3 out of 3 assignments used, quality = 0.92: HB3 TRP 48 + H GLN 49 OK 86 100 - 86 - 4.6=81, 4.0/9353=15...(4) HA ILE 77 + H GLN 49 OK 29 100 - 29 - 8624/3.6=9, 8621/4.6=7...(5) HB3 PHE 40 + H GLN 49 OK 16 100 - 16 - 8624/3.6=5, 8601/4.6=5...(4) Peak 10820 from nnoeabs.peaks (4.68, 8.47, 124.69 ppm; 5.62 A): 1 out of 7 assignments used, quality = 1.00: HA HIS 7 + H HIS 7 OK 100 100 - 100 - 3.0=100 HA ASN 108 - H HIS 7 OK 27 100 - 28 - 8670/3.6=8, 10736/4.3=4...(9) HA TRP 16 - H HIS 7 OK 26 81 - 32 - 85/4.0=5, 78/4.0=4...(12) HA LEU 12 - H HIS 7 OK 20 100 - 19 - 8670/3.6=4, 85/4.0=2...(9) HA ILE 90 - H HIS 7 lone 8 100 - 8 - 8670/3.6=2 HA SER 105 - H HIS 7 lone 7 98 - 7 - 8670/3.6=1 HA LEU 36 - H HIS 7 lone 5 71 - 6 - 8670/3.6=1 Peak 10821 from nnoeabs.peaks (0.86, 8.07, 118.01 ppm; 6.00 A): 4 out of 17 assignments used, quality = 0.94: QG2 ILE 11 + H THR 8 OK 58 99 - 59 - 8735/4.6=9, 162/3.0=7...(12) QD1 LEU 51 + H THR 8 OK 56 100 - 55 - 2.1/1473=9, 3.1/6056=9...(13) QG1 VAL 6 + H THR 8 OK 45 94 - 49 - 3.2/6055=11, 69/4.7=10...(9) QG2 VAL 6 + H THR 8 OK 43 88 - 49 - 3.2/6055=11, 69/4.7=10...(9) QG2 VAL 102 - H THR 8 OK 21 90 - 23 - 10216/4.6=5, 10712/4.6=5...(7) QD1 LEU 12 - H THR 8 OK 21 96 - 21 - 3.8/6049=2, 1489=2...(9) QD2 LEU 17 - H THR 8 OK 17 94 - 18 - 10216/4.6=3, 10712/4.6=3...(4) QD1 LEU 17 - H THR 8 OK 14 85 - 16 - 8681/4.6=3, 8678/3.6=2...(4) QG2 VAL 25 - H THR 8 OK 13 97 - 13 - 1489=1, 8690/4.0=1 QD1 LEU 109 - H THR 8 OK 12 92 - 13 - 8690/4.0=1, ~8687=1, 8688/4.0=1 HD2 LYS 98 - H THR 8 OK 11 100 - 11 - HG LEU 15 - H THR 8 lone 9 92 - 10 - HB2 LYS 84 - H THR 8 lone 9 88 - 10 - 3.0/10663=2, 4.0/6678=1 QG1 VAL 69 - H THR 8 poor 8 75 - 10 - 9820/9838=2 QG2 ILE 67 - H THR 8 lone 6 59 - 10 - 2108/4.6=1 QG1 VAL 103 - H THR 8 lone 5 99 - 6 - QG2 VAL 103 - H THR 8 lone 3 70 - 5 - Peak 10822 from nnoeabs.peaks (7.22, 8.77, 119.80 ppm; 6.00 A): 1 out of 16 assignments used, quality = 0.99: HD21 ASN 85 + H ASN 85 OK 99 99 - 100 - 5.6=100 HZ PHE 79 - H ASN 85 lone 7 79 - 9 - 3.8/7462=3, 5.8/7463=2 HZ3 TRP 80 - H ASN 85 lone 7 100 - 7 - 3322/4.0=1 HD1 TRP 60 - H ASN 85 lone 7 85 - 8 - 3322/4.0=1, 11239/4.7=1 HZ3 TRP 60 - H ASN 85 lone 7 100 - 7 - 3322/4.0=1, 3315/4.0=1 QE PHE 10 - H ASN 85 lone 4 77 - 5 - H PHE 99 - H ASN 85 lone 4 63 - 7 - 7882/3.6=2, 3.6/7463=2 HD21 ASN 85 - H ALA 45 lone 3 33 - 9 - 3.5/3318=2, 4.4/3304=2 HH2 TRP 60 - H ASN 85 lone 2 61 - 3 - HZ3 TRP 80 - H ALA 45 lone 2 35 - 5 - ~10908=2 HD1 TRP 60 - H ALA 45 lone 1 25 - 6 - 5639/3.0=1 H PHE 99 - H ALA 45 lone 1 17 - 5 - ~8298=1, ~9266=1 HZ3 TRP 60 - H ALA 45 lone 1 35 - 3 - QE PHE 10 - H ALA 45 lone 1 22 - 4 - HZ PHE 79 - H ALA 45 lone 1 23 - 2 - HH2 TRP 60 - H ALA 45 lone 0 17 - 3 - Peak 10823 from nnoeabs.peaks (1.41, 8.79, 119.01 ppm; 5.14 A): 5 out of 11 assignments used, quality = 0.69: HG13 ILE 11 + H ILE 90 OK 32 99 - 32 - 8764/4.9=11, 10682/4.0=5...(7) HB2 LYS 88 + H ILE 90 OK 24 88 - 27 - 3403/3.6=11, 3.0/7602=8...(5) HG LEU 70 + H ILE 90 OK 19 98 - 19 - 10682/4.0=3, 2225/4.7=3...(8) QB ALA 47 + H ILE 90 OK 16 98 - 17 - 9284=6, 8303/4.0=2 QB ALA 64 + H ILE 90 OK 12 59 - 21 - 2.9/6829=6, 5.0/1955=5...(5) HG2 LYS 31 - H ILE 90 lone 9 99 - 9 - 10682/4.0=2, 7568/4.6=1 HB3 LYS 52 - H ILE 90 lone 9 93 - 9 - 2.9/7611=1 HG3 LYS 84 - H ILE 90 poor 6 59 - 11 - 3.0/3237=2, 4.0/3215=2...(4) QB ALA 57 - H ILE 90 lone 5 82 - 6 - HG LEU 17 - H ILE 90 lone 3 75 - 4 - QB ALA 3 - H ILE 90 lone 2 79 - 2 - Peak 10901 from nnoeabs.peaks (3.03, 7.59, 125.96 ppm; 5.21 A): 4 out of 6 assignments used, quality = 0.85: HB2 ASN 68 + H ARG 44 OK 45 87 - 53 - 10902/3.9=8, 10899/3.9=8...(13) HB3 ASN 68 + H ARG 44 OK 45 87 - 53 - 10902/3.9=8, 10899/3.9=8...(13) HE3 LYS 58 + H ARG 44 OK 33 87 - 38 - 10899/3.9=8, 10902/3.9=7...(10) HB3 PHE 41 + H ARG 44 OK 23 100 - 23 - 10899/3.9=9, 10902/3.9=7...(4) HB2 PHE 99 - H ARG 44 lone 7 100 - 6 - 1802/4.8=1, 10899/3.9=1 HB3 HIS 7 - H ARG 44 lone 4 96 - 4 - Peak 10956 from nnoeabs.peaks (1.87, 7.64, 117.56 ppm; 4.97 A): 3 out of 12 assignments used, quality = 1.00: HB3 GLN 96 + HE22 GLN 96 OK 100 100 - 100 - 4.6=100 HB VAL 103 + HE22 GLN 96 OK 56 100 - 56 - ~10728=20, 3.0/11264=19...(7) HB2 GLN 89 + HE22 GLN 96 OK 47 99 - 48 - ~2675=5, 2672/3.5=5...(20) HG3 PRO 35 - HE22 GLN 96 OK 39 75 - 52 - 2.3/10957=8, 2.3/7228=7...(17) HB VAL 76 - HE22 GLN 96 OK 33 87 - 38 - 2400/1.7=7, ~2406=5...(14) HB3 LEU 12 - HE22 GLN 96 OK 20 100 - 20 - ~8786=3, 2644/4.6=2...(9) HB3 GLN 86 - HE22 GLN 96 OK 15 61 - 25 - 4.6/10958=5, 1.8/7227=3...(11) HB2 GLU 110 - HE22 GLN 96 OK 11 91 - 12 - 2644/4.6=1 HB3 ARG 44 - HE22 GLN 96 lone 9 96 - 9 - ~10897=3 HB2 LEU 17 - HE22 GLN 96 lone 8 99 - 8 - HG3 GLU 56 - HE22 GLN 96 lone 7 84 - 8 - 5.2/6713=3 HB3 GLU 56 - HE22 GLN 96 lone 6 63 - 9 - 4.0/6713=4, 4.3/9535=2 Peak 10957 from nnoeabs.peaks (3.70, 7.64, 117.56 ppm; 4.87 A): 3 out of 9 assignments used, quality = 0.94: HA GLN 96 + HE22 GLN 96 OK 84 100 - 84 - 5.4=74, 3.0/7201=12...(7) HD2 PRO 35 + HE22 GLN 96 OK 49 100 - 49 - 3.0/7228=6, 2670/3.5=6...(17) HA LEU 83 + HE22 GLN 96 OK 30 98 - 31 - 10559=4, 3.7/10592=3...(13) HA LEU 55 - HE22 GLN 96 OK 23 99 - 24 - 3.6/6713=4, 3.0/6696=3...(9) HA2 GLY 97 - HE22 GLN 96 OK 17 71 - 23 - ~2677=6, ~2668=4...(9) HA GLU 63 - HE22 GLN 96 OK 14 85 - 16 - 1964/4.6=3, 2670/3.5=2...(5) HA GLN 50 - HE22 GLN 96 lone 9 100 - 9 - HB3 PHE 79 - HE22 GLN 96 lone 6 73 - 8 - 4.4/10958=1, 5.8/10958=1 HB3 SER 38 - HE22 GLN 96 lone 4 100 - 4 - Peak 10958 from nnoeabs.peaks (7.27, 7.64, 117.56 ppm; 4.31 A): 4 out of 13 assignments used, quality = 0.62: QE PHE 104 + HE22 GLN 96 OK 26 63 - 42 - 2.2/10959=12...(12) HE22 GLN 86 + HE22 GLN 96 OK 23 100 - 23 - 11260/1.7=6, 10030/5.4=4...(7) H ASN 20 + HE22 GLN 96 OK 20 63 - 32 - 3.0/554=4, 4.1/561=4...(12) QD PHE 99 + HE22 GLN 96 OK 17 82 - 20 - 11260/1.7=4, 10730/3.5=3...(5) H PHE 99 - HE22 GLN 96 lone 8 95 - 8 - 11260/1.7=2, 10965/3.5=1...(4) HZ PHE 79 - HE22 GLN 96 lone 7 85 - 8 - 11260/1.7=2, ~11260=1 QE PHE 79 - HE22 GLN 96 lone 7 73 - 9 - 11260/1.7=2, ~11260=1 HH2 TRP 60 - HE22 GLN 96 lone 6 96 - 7 - 11260/1.7=2, 6.6/10959=1 HE3 TRP 60 - HE22 GLN 96 lone 6 84 - 7 - 5.1/10959=2, 11260/1.7=1 HE3 TRP 48 - HE22 GLN 96 lone 6 100 - 6 - 11260/1.7=2 HE3 TRP 80 - HE22 GLN 96 lone 5 82 - 6 - 11260/1.7=1, 2.5/10959=1 HH2 TRP 42 - HE22 GLN 96 lone 4 100 - 4 - 11260/1.7=1 QE PHE 10 - HE22 GLN 96 lone 3 87 - 3 - Peak 10959 from nnoeabs.peaks (7.18, 7.64, 117.56 ppm; 5.32 A): 4 out of 6 assignments used, quality = 0.78: QD PHE 104 + HE22 GLN 96 OK 61 99 - 62 - 10964/3.5=13...(17) HE21 GLN 27 + HE22 GLN 96 OK 20 100 - 19 - 10964/3.5=6, 10963/3.5=4...(5) HD21 ASN 85 + HE22 GLN 96 OK 19 77 - 25 - 10964/3.5=6, ~2669=4...(8) HD1 TRP 60 + HE22 GLN 96 OK 13 96 - 14 - 10964/3.5=3, 10696/5.4=3...(4) HD1 TRP 16 - HE22 GLN 96 lone 8 84 - 10 - 10696/5.4=3, 10964/3.5=2 HZ3 TRP 80 - HE22 GLN 96 lone 5 65 - 8 - 2.5/10958=2, ~11260=1 Peak 10967 from nnoeabs.peaks (7.01, 7.03, 114.47 ppm; diagonal): 1 out of 2 assignments used, quality = 0.99: * HE21 GLN 81 + HE21 GLN 81 OK 99 99 - 100 HD21 ASN 68 - HD21 ASN 68 OK 25 25 - 100 Peak 10968 from nnoeabs.peaks (7.33, 7.03, 114.47 ppm; 3.28 A): 1 out of 24 assignments used, quality = 1.00: * HE22 GLN 81 + HE21 GLN 81 OK 100 100 - 100 - 1.7=100 HZ PHE 10 - HE21 GLN 81 OK 14 97 - 14 - 2.2/5514=3, 5517=2...(6) HE3 TRP 80 - HE21 GLN 81 poor 10 73 - 14 - 10933/4.6=4, 11291/6.5=3...(6) QD PHE 99 - HE21 GLN 81 lone 7 73 - 9 - 5709=1 QE PHE 79 - HE21 GLN 81 lone 6 82 - 7 - 4.4/11094=1, 2.2/10841=1 H ASN 20 - HE21 GLN 81 lone 4 89 - 4 - QD PHE 99 - HD21 ASN 68 poor 4 32 - 12 - 5709=2, 3.8/5715=2...(5) HZ2 TRP 48 - HE21 GLN 81 lone 4 97 - 4 - HE3 TRP 60 - HE21 GLN 81 lone 2 71 - 3 - HZ PHE 10 - HD21 ASN 68 lone 2 48 - 5 - 2.2/5514=1 QE PHE 104 - HE21 GLN 81 lone 2 89 - 2 - HZ3 TRP 42 - HE21 GLN 81 lone 2 100 - 2 - QE PHE 79 - HD21 ASN 68 lone 2 37 - 5 - 2.2/10841=2, ~9781=1 HE22 GLN 81 - HD21 ASN 68 lone 2 52 - 3 - HH2 TRP 16 - HE21 GLN 81 lone 2 88 - 2 - HZ2 TRP 48 - HD21 ASN 68 lone 1 48 - 3 - HE22 GLN 50 - HE21 GLN 81 lone 1 94 - 1 - H ASN 20 - HD21 ASN 68 lone 1 42 - 1 - HZ3 TRP 42 - HD21 ASN 68 lone 0 52 - 1 - HH2 TRP 16 - HD21 ASN 68 lone 0 41 - 1 - QE PHE 104 - HD21 ASN 68 lone 0 42 - 1 - HE3 TRP 60 - HD21 ASN 68 lone 0 31 - 1 - HE22 GLN 50 - HD21 ASN 68 lone 0 45 - 1 - HE3 TRP 80 - HD21 ASN 68 lone 0 32 - 1 - Peak 10969 from nnoeabs.peaks (7.01, 7.33, 114.47 ppm; 3.22 A): 1 out of 12 assignments used, quality = 0.99: * HE21 GLN 81 + HE22 GLN 81 OK 99 99 - 100 - 1.7=100 QD PHE 10 - HE22 GLN 81 OK 13 82 - 16 - 10636/3.5=3, 2.2/5516=2...(6) QE PHE 99 - HE22 GLN 81 lone 6 71 - 8 - QE PHE 99 - H ASN 20 poor 4 27 - 14 - ~5707=2, ~5707=2, ~550=2...(8) H LYS 58 - HE22 GLN 81 lone 3 100 - 2 - HD21 ASN 68 - HE22 GLN 81 lone 2 59 - 3 - HE21 GLN 81 - H ASN 20 lone 2 45 - 4 - 10968=1 QD PHE 10 - H ASN 20 lone 1 33 - 3 - H ALA 57 - HE22 GLN 81 lone 1 63 - 1 - H LYS 58 - H ASN 20 lone 0 46 - 1 - HD21 ASN 68 - H ASN 20 lone 0 22 - 1 - H ALA 57 - H ASN 20 lone 0 24 - 1 - Peak 10971 from nnoeabs.peaks (7.33, 7.33, 114.47 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 81 + HE22 GLN 81 OK 100 100 - 100 H ASN 20 - H ASN 20 OK 42 42 - 100 Peak 10974 from nnoeabs.peaks (2.80, 7.03, 114.47 ppm; 6.00 A): 1 out of 16 assignments used, quality = 0.94: HG2 GLN 81 + HE21 GLN 81 OK 94 94 - 100 - 3.5=100 HB2 PHE 10 - HE21 GLN 81 OK 28 88 - 32 - 10975/1.7=5, ~10969=5...(11) HD2 ARG 66 - HE21 GLN 81 OK 23 100 - 23 - 9723/4.6=7, 10608/4.6=5...(5) HE3 LYS 84 - HE21 GLN 81 OK 13 100 - 13 - 10975/1.7=3, 10652/5.9=2...(5) HB2 PHE 10 - HD21 ASN 68 OK 12 41 - 31 - 4.0/6075=5, 9425/4.4=4...(11) HB2 TRP 48 - HE21 GLN 81 OK 12 97 - 12 - 10975/1.7=2, 10608/4.6=2...(5) HE3 LYS 52 - HE21 GLN 81 OK 12 99 - 12 - 10975/1.7=2, 10608/4.6=1 HB2 ASN 108 - HE21 GLN 81 poor 10 93 - 11 - 10975/1.7=2, 10608/4.6=2...(4) HE3 LYS 52 - HD21 ASN 68 poor 8 51 - 16 - 9425/4.4=3, 3.0/9429=2...(6) HG2 GLN 81 - HD21 ASN 68 poor 5 45 - 12 - 10636=2, 1.8/10638=2...(4) HE3 LYS 84 - HD21 ASN 68 lone 5 52 - 10 - ~9775=2 HB3 ASN 108 - HE21 GLN 81 lone 5 73 - 7 - ~10975=1, 10975/1.7=1 HB2 TRP 48 - HD21 ASN 68 lone 4 48 - 9 - 8628/5.7=4 HD2 ARG 66 - HD21 ASN 68 lone 3 52 - 6 - HB2 ASN 108 - HD21 ASN 68 lone 2 44 - 4 - ~9785=1 HB3 ASN 108 - HD21 ASN 68 lone 1 32 - 4 - ~9785=1 Peak 10975 from nnoeabs.peaks (2.80, 7.33, 114.47 ppm; 6.00 A): 3 out of 16 assignments used, quality = 0.93: HG2 GLN 81 + HE22 GLN 81 OK 88 88 - 100 - 3.5=100 HB2 PHE 10 + HE22 GLN 81 OK 25 94 - 27 - 10974/1.7=5, 2.5/10969=5...(8) HD2 ARG 66 + HE22 GLN 81 OK 22 100 - 22 - 9723/4.6=7, 10608/4.6=4...(5) HE3 LYS 84 - HE22 GLN 81 OK 13 100 - 13 - 10974/1.7=2, 10652/5.9=2...(5) HB2 TRP 48 - HE22 GLN 81 OK 12 94 - 12 - 10608/4.6=2, 10974/1.7=2...(5) HE3 LYS 52 - HE22 GLN 81 OK 11 100 - 11 - 10974/1.7=2, 10608/4.6=1 HB2 ASN 108 - HE22 GLN 81 poor 9 87 - 10 - 10974/1.7=2, 10608/4.6=2...(4) HB3 ASN 108 - HE22 GLN 81 lone 5 82 - 6 - ~10974=1 HG2 GLN 81 - H ASN 20 poor 5 36 - 13 - 4.9/10619=2, 3.7/10659=2...(6) HE3 LYS 52 - H ASN 20 lone 4 47 - 8 - 9425/3.6=2 HE3 LYS 84 - H ASN 20 lone 3 47 - 6 - HB2 TRP 48 - H ASN 20 lone 2 40 - 6 - HB2 PHE 10 - H ASN 20 lone 2 40 - 6 - HD2 ARG 66 - H ASN 20 lone 2 46 - 5 - HB2 ASN 108 - H ASN 20 lone 2 35 - 5 - 2985/5.7=1 HB3 ASN 108 - H ASN 20 lone 2 33 - 5 - Peak 10976 from nnoeabs.peaks (2.49, 7.03, 114.47 ppm; 4.80 A): 1 out of 14 assignments used, quality = 0.99: HG3 GLN 81 + HE21 GLN 81 OK 99 99 - 100 - 3.5=100 HG3 GLN 86 - HE21 GLN 81 OK 35 95 - 38 - 10600/3.5=8, 10638=7...(9) HE3 LYS 13 - HE21 GLN 81 OK 23 100 - 23 - 10600/3.5=5, 10606/4.6=5...(6) HB2 ASP 65 - HE21 GLN 81 poor 9 73 - 12 - 3.0/10466=3, 10977/1.7=2...(6) HB2 ASP 53 - HE21 GLN 81 lone 8 99 - 7 - 10977/1.7=2, 10606/4.6=1...(4) HB3 TYR 39 - HE21 GLN 81 lone 7 90 - 7 - 10977/1.7=2, 10600/3.5=2 HB2 ASP 65 - HD21 ASN 68 poor 6 32 - 18 - ~10463=8, ~6915=3...(6) HG3 GLN 81 - HD21 ASN 68 lone 4 50 - 9 - 1.8/10636=2, 10638=2 HB3 TYR 39 - HD21 ASN 68 lone 3 42 - 6 - ~6915=2, 1110/4.4=2 HG3 GLN 86 - HD21 ASN 68 lone 2 46 - 4 - HG3 GLN 49 - HE21 GLN 81 lone 1 63 - 2 - HE3 LYS 13 - HD21 ASN 68 lone 1 52 - 2 - HG3 GLN 49 - HD21 ASN 68 lone 1 27 - 3 - 9361/5.7=1 HB2 ASP 53 - HD21 ASN 68 lone 1 51 - 2 - Peak 10977 from nnoeabs.peaks (2.49, 7.33, 114.47 ppm; 4.62 A): 1 out of 12 assignments used, quality = 1.00: HG3 GLN 81 + HE22 GLN 81 OK 100 100 - 100 - 3.5=100 HG3 GLN 86 - HE22 GLN 81 OK 30 97 - 32 - 10600/3.5=8, 10976/1.7=7...(8) HE3 LYS 13 - HE22 GLN 81 OK 20 100 - 20 - 10600/3.5=5, 10606/4.6=4...(5) HB2 ASP 65 - HE22 GLN 81 poor 8 67 - 11 - ~10466=2, 10976/1.7=2...(4) HB2 ASP 53 - HE22 GLN 81 lone 7 98 - 7 - 10976/1.7=1, 10600/3.5=1 HB3 TYR 39 - HE22 GLN 81 lone 7 94 - 7 - 10600/3.5=1, 10976/1.7=1 HG3 GLN 81 - H ASN 20 lone 4 46 - 8 - 1.8/10639=2, 3.7/10659=1 HG3 GLN 86 - H ASN 20 lone 2 43 - 4 - HB2 ASP 53 - H ASN 20 lone 2 44 - 4 - HE3 LYS 13 - H ASN 20 lone 1 46 - 3 - HB3 TYR 39 - H ASN 20 lone 1 40 - 3 - HB2 ASP 65 - H ASN 20 lone 1 25 - 3 - Peak 10978 from nnoeabs.peaks (0.85, 7.33, 114.47 ppm; 5.53 A): 9 out of 28 assignments used, quality = 0.87: QD2 LEU 17 + HE22 GLN 81 OK 44 100 - 45 - ~11146=6, ~11145=6...(12) QD1 LEU 17 + HE22 GLN 81 OK 41 98 - 42 - 11146/1.7=8, ~11145=6...(12) QG2 VAL 102 + H ASN 20 OK 16 45 - 35 - 8595/4.1=7, 8596/4.1=6...(8) QD2 LEU 17 + H ASN 20 OK 14 47 - 31 - 3.1/8541=5, 2.1/10299=5...(8) QD1 LEU 17 + H ASN 20 OK 13 44 - 30 - 3.1/8541=5, 2.1/10299=5...(8) QG2 VAL 25 + H ASN 20 OK 12 47 - 25 - 8596/4.1=5, 8595/4.1=5...(6) QG2 VAL 102 + HE22 GLN 81 OK 11 99 - 11 - 11174/5.9=1, 4.0/10196=1...(4) HB2 LYS 84 + HE22 GLN 81 OK 10 99 - 11 - 11179/5.9=4, 10979/1.7=2...(4) QG2 ILE 11 + HE22 GLN 81 OK 10 100 - 10 - 11174/5.9=2, 10979/1.7=2 QD1 LEU 12 - HE22 GLN 81 lone 10 100 - 10 - 11174/5.9=2, 10979/1.7=2 QG1 VAL 103 - HE22 GLN 81 lone 8 87 - 9 - 11174/5.9=2, 10832/4.6=1...(5) QG2 VAL 25 - HE22 GLN 81 lone 7 100 - 7 - 10979/1.7=1, 11174/5.9=1 QG1 VAL 6 - HE22 GLN 81 lone 7 100 - 7 - 11174/5.9=1, 10979/1.7=1 HD2 LYS 98 - HE22 GLN 81 lone 6 92 - 7 - QG2 VAL 6 - HE22 GLN 81 lone 6 99 - 6 - 10979/1.7=1, 11174/5.9=1 HD2 LYS 98 - H ASN 20 poor 6 39 - 16 - 8596/4.1=2, 1.8/10148=2...(7) QD1 LEU 51 - HE22 GLN 81 lone 6 99 - 6 - 11174/5.9=1 HG LEU 15 - HE22 GLN 81 lone 6 100 - 6 - QD1 LEU 12 - H ASN 20 poor 5 47 - 12 - 3.1/8843=2, 8595/4.1=1...(4) QD1 LEU 109 - HE22 GLN 81 lone 4 100 - 4 - 11174/5.9=1 QG2 ILE 11 - H ASN 20 lone 4 47 - 9 - QD1 LEU 109 - H ASN 20 lone 4 46 - 8 - 10740/5.7=2, 8596/4.1=2 HG LEU 15 - H ASN 20 lone 3 46 - 7 - 8596/4.1=1 QD1 LEU 51 - H ASN 20 lone 3 45 - 7 - QG1 VAL 6 - H ASN 20 lone 3 47 - 6 - 8596/4.1=1, 8595/4.1=1 HB2 LYS 84 - H ASN 20 lone 3 45 - 6 - 8596/4.1=1, 8595/4.1=1 QG2 VAL 6 - H ASN 20 lone 3 45 - 6 - 8596/4.1=1, 8595/4.1=1 QG1 VAL 103 - H ASN 20 lone 1 35 - 4 - Peak 10979 from nnoeabs.peaks (0.84, 7.03, 114.47 ppm; 6.00 A): 7 out of 32 assignments used, quality = 0.86: QD1 LEU 17 + HE21 GLN 81 OK 49 100 - 49 - 10978/1.7=7, 11146=7...(14) QD2 LEU 17 + HE21 GLN 81 OK 48 100 - 48 - 10978/1.7=8, 2.1/11146=7...(14) QG2 ILE 11 + HE21 GLN 81 OK 13 99 - 13 - 11174/5.9=2, 4.0/6084=2...(4) QD1 LEU 51 + HD21 ASN 68 OK 13 46 - 28 - ~9774=12, 3.1/8446=3...(6) QD1 LEU 12 + HE21 GLN 81 OK 12 100 - 12 - 11174/5.9=3, 10978/1.7=2 HB2 LYS 84 + HE21 GLN 81 OK 12 100 - 12 - 11179/5.9=4, 10978/1.7=2...(4) QG2 VAL 102 + HE21 GLN 81 OK 11 100 - 11 - 10978/1.7=2, 11174/5.9=2 QG2 VAL 25 - HE21 GLN 81 lone 9 100 - 9 - 11174/5.9=1, 10978/1.7=1 QG1 VAL 103 - HE21 GLN 81 poor 8 77 - 11 - 11174/5.9=2, 10978/1.7=1...(5) QG1 VAL 6 - HE21 GLN 81 lone 8 100 - 8 - 11174/5.9=1, 10978/1.7=1 QG2 VAL 6 - HE21 GLN 81 lone 8 100 - 8 - 11174/5.9=1, 10978/1.7=1 QD1 ILE 67 - HD21 ASN 68 poor 8 24 - 34 - ~8448=12, 2139/5.7=9...(6) QG2 ILE 11 - HD21 ASN 68 poor 8 50 - 16 - 4.0/6084=4, ~9774=2...(4) HD2 LYS 98 - HE21 GLN 81 lone 8 84 - 9 - 10978/1.7=1 QD1 LEU 51 - HE21 GLN 81 lone 7 95 - 8 - 11174/5.9=1, 10978/1.7=1 HG LEU 15 - HE21 GLN 81 lone 7 100 - 7 - QD2 LEU 17 - HD21 ASN 68 poor 6 52 - 12 - ~9775=3, ~9773=1 QD1 LEU 109 - HE21 GLN 81 lone 6 100 - 6 - 11174/5.9=1 QD1 LEU 17 - HD21 ASN 68 poor 6 52 - 11 - ~9775=3, ~9773=1 HB2 LYS 84 - HD21 ASN 68 lone 5 52 - 9 - ~9775=2 HD2 LYS 98 - HD21 ASN 68 lone 4 38 - 10 - ~9774=4, 1.8/8446=1 QG2 VAL 102 - HD21 ASN 68 lone 3 52 - 7 - QG2 VAL 25 - HD21 ASN 68 lone 3 51 - 7 - 2.1/8968=1 QD1 LEU 12 - HD21 ASN 68 lone 3 52 - 6 - QG1 VAL 6 - HD21 ASN 68 lone 3 52 - 5 - QG2 VAL 6 - HD21 ASN 68 lone 3 52 - 5 - HG LEU 15 - HD21 ASN 68 lone 2 52 - 4 - QD1 ILE 67 - HE21 GLN 81 lone 2 57 - 4 - QG1 VAL 103 - HD21 ASN 68 lone 2 34 - 7 - ~8448=3 QD1 LEU 109 - HD21 ASN 68 lone 2 52 - 4 - QG2 ILE 23 - HE21 GLN 81 lone 2 61 - 3 - QG2 ILE 23 - HD21 ASN 68 lone 2 26 - 6 - 9764/4.4=1 Peak 10990 from nnoeabs.peaks (9.41, 9.41, 129.72 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 10991 from nnoeabs.peaks (7.03, 7.03, 125.38 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 11037 from nnoeabs.peaks (7.36, 8.88, 119.68 ppm; 4.31 A): 3 out of 4 assignments used, quality = 0.84: HH2 TRP 16 + H TRP 80 OK 74 100 - 75 - 10008/2.9=25...(15) HZ3 TRP 42 + H TRP 80 OK 23 85 - 27 - 10008/2.9=6, 2.5/7156=6...(8) HE22 GLN 81 + H TRP 80 OK 17 81 - 22 - 6.5/10356=13...(5) HE22 GLN 50 - H TRP 80 lone 9 99 - 9 - 10008/2.9=2, 10981/3.6=2...(4) Peak 11050 from nnoeabs.peaks (6.38, 8.89, 126.92 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.47: QE TYR 39 + H LEU 15 OK 47 71 - 66 - 8104/4.8=16...(10) HE21 GLN 50 - H LEU 15 lone 7 98 - 8 - 8890/8887=2, 8101/4.8=1 Peak 11056 from nnoeabs.peaks (8.77, 9.30, 125.35 ppm; 5.73 A): 3 out of 10 assignments used, quality = 0.73: H ALA 45 + H TRP 42 OK 53 70 - 76 - 2.9/9261=28, 8294/3.0=28...(10) H ILE 23 + H TRP 42 OK 33 65 - 51 - 3.7/9236=17, 8923/3.6=17...(6) H ASN 85 + H TRP 42 OK 15 100 - 14 - 9240/3.0=3, 7474/3.8=3...(5) H ILE 23 - H LEU 36 poor 9 50 - 18 - 6284/4.0=3, 6284/3.9=2...(8) H GLU 63 - H LEU 36 poor 8 62 - 12 - 9664/3.9=4, 6820/5.2=2...(4) H ILE 90 - H LEU 36 lone 7 74 - 10 - 7609/3.0=3, 7611/4.7=3 H GLU 63 - H TRP 42 lone 7 79 - 9 - 6818/4.6=2 H ALA 45 - H LEU 36 poor 6 54 - 11 - 4.1/9258=3, 2.9/9261=2 H ILE 90 - H TRP 42 lone 5 92 - 5 - 9284/8314=1 H ASN 85 - H LEU 36 lone 2 86 - 3 - Peak 11066 from nnoeabs.peaks (3.85, 8.68, 116.09 ppm; 6.00 A): 0 out of 11 assignments used, low quality = 0.40: HA3 GLY 32 - H VAL 21 OK 16 96 - 17 - 1.8/6265=6, 9099/4.0=4...(4) HD3 PRO 43 - H VAL 21 OK 16 99 - 16 - 9245/3.6=12, 9245/6260=1 HA GLN 81 - H VAL 21 OK 15 99 - 15 - 3.6/6269=5, 4.8/6265=3...(4) HA ALA 73 - H VAL 21 poor 8 59 - 14 - 9903/4.0=5, 3.6/6269=3...(5) HB3 SER 107 - H VAL 21 lone 4 100 - 4 - 3.0/6265=1 HB3 SER 105 - H VAL 21 lone 4 61 - 6 - 3.0/2940=1 HA LYS 98 - H VAL 21 lone 4 59 - 6 - 6.1/6262=1, 6.1/6262=1 HB2 SER 105 - H VAL 21 lone 4 59 - 6 - 3.0/2940=1 HA VAL 69 - H VAL 21 lone 3 98 - 3 - HA GLU 94 - H VAL 21 lone 3 88 - 3 - HB3 SER 4 - H VAL 21 lone 2 96 - 2 - Peak 11067 from nnoeabs.peaks (3.16, 8.68, 116.09 ppm; 6.00 A): 5 out of 8 assignments used, quality = 0.78: HB3 TRP 42 + H VAL 21 OK 40 100 - 41 - 3.8/8877=21, 8117/4.0=14...(4) HB2 TRP 42 + H VAL 21 OK 40 100 - 41 - 3.8/8877=21, 8117/4.0=14...(4) HA LYS 52 + H VAL 21 OK 21 99 - 21 - 8117/4.0=8, 8869/4.0=6 HB3 ASP 46 + H VAL 21 OK 15 100 - 15 - 1333/3.6=5, 3.0/556=4...(4) HB2 TRP 16 + H VAL 21 OK 11 84 - 13 - 8869/4.0=6, 8117/4.0=5 HB2 HIS 59 - H VAL 21 lone 5 94 - 6 - 10445/4.6=1, 8117/4.0=1 HB3 HIS 59 - H VAL 21 lone 5 92 - 6 - 10445/4.6=1 HB3 ASN 85 - H VAL 21 lone 4 85 - 5 - Peak 11124 from nnoeabs.peaks (6.92, 9.20, 127.20 ppm; 5.02 A): 0 out of 8 assignments used, low quality = 0.39: ! H LEU 17 - HE1 TRP 80 OK 18 100 - 18 - 8841/10792=5, 4.3/432=3...(6) HZ PHE 99 - HE1 TRP 80 OK 16 99 - 16 - 11109/6.4=4, 3.8/10272=3...(5) QD PHE 41 - HE1 TRP 80 OK 11 91 - 12 - ~5575=3, ~5575=3...(4) HZ3 TRP 48 - HE1 TRP 80 lone 5 95 - 5 - HE22 GLN 19 - HE1 TRP 80 lone 4 97 - 4 - 6239/8861=2 HD22 ASN 108 - HE1 TRP 80 lone 2 71 - 3 - HE21 GLN 72 - HE1 TRP 80 lone 1 68 - 2 - HD2 HIS 7 - HE1 TRP 80 lone 1 70 - 2 - Peak 11128 from nnoeabs.peaks (3.77, 7.52, 118.83 ppm; 5.14 A): 4 out of 16 assignments used, quality = 0.93: HA TRP 80 + H LEU 83 OK 72 100 - 72 - 10980=25, 10004/4.7=16...(11) HB2 PHE 79 + H LEU 83 OK 51 88 - 59 - 10580/4.7=8, 10576/4.7=8...(15) HA LYS 84 + H LEU 83 OK 31 59 - 53 - 2.9/10560=10...(17) HB3 TRP 16 + H LEU 83 OK 22 98 - 23 - 11230/4.3=3, 10580/4.7=3...(9) HA TRP 80 - H GLU 75 OK 19 98 - 20 - 10980=6, 3.6/10618=4...(5) HA3 GLY 97 - H LEU 83 OK 17 100 - 17 - 11132/4.0=3, 10576/4.7=2...(9) HD3 PRO 35 - H LEU 83 OK 16 96 - 17 - 11132/4.0=2, 1.8/10531=2...(8) HB2 PHE 79 - H GLU 75 OK 15 84 - 18 - 2501/3.6=5, 7069/4.6=1...(5) HA LYS 84 - H GLU 75 OK 11 56 - 20 - 2.9/10560=3, 10664=3...(4) HB3 TRP 16 - H GLU 75 lone 9 95 - 9 - 8834/4.2=3 HA ARG 44 - H LEU 83 lone 8 100 - 8 - 11132/4.0=1, 1256/4.0=1 HB2 SER 34 - H LEU 83 lone 6 82 - 7 - 4.9/10531=1 HA3 GLY 97 - H GLU 75 lone 3 98 - 3 - HA ARG 44 - H GLU 75 lone 3 98 - 3 - HD3 PRO 35 - H GLU 75 lone 3 93 - 3 - HB2 SER 34 - H GLU 75 lone 2 78 - 2 - Peak 11133 from nnoeabs.peaks (3.99, 8.66, 111.12 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.96: HA2 GLY 106 + H GLY 106 OK 96 96 - 100 - 2.9=100 HA ALA 64 - H GLY 106 OK 10 100 - 10 - 2956/2.9=2, 1993/4.6=2...(5) HA ALA 93 - H GLY 106 lone 8 92 - 9 - 11023/11017=4...(3) Peak 11134 from nnoeabs.peaks (3.65, 6.69, 109.31 ppm; 6.00 A): 5 out of 9 assignments used, quality = 0.96: HB3 SER 34 + HE22 GLN 27 OK 63 100 - 63 - 8557/3.5=14, 9115/6.9=13...(10) HB2 SER 9 + HE22 GLN 27 OK 47 100 - 47 - 10939/1.7=15, ~10939=13...(9) HB3 SER 9 + HE22 GLN 27 OK 46 100 - 47 - 10939/1.7=15, ~10939=13...(9) HD3 PRO 100 + HE22 GLN 27 OK 45 90 - 50 - 10177/1.7=21...(14) HA GLU 63 + HE22 GLN 27 OK 35 84 - 42 - 11135/1.7=6, 3.0/6346=5...(12) HB3 PHE 79 - HE22 GLN 27 OK 12 93 - 12 - 5.8/10812=3, 11135/1.7=2...(4) HA2 GLY 97 - HE22 GLN 27 lone 7 94 - 7 - 11135/1.7=1 HA2 GLY 30 - HE22 GLN 27 lone 6 68 - 9 - 8199/9074=3, 8199/9077=2 HA LEU 83 - HE22 GLN 27 lone 3 59 - 5 - Peak 11135 from nnoeabs.peaks (3.66, 7.17, 109.31 ppm; 5.25 A): 6 out of 11 assignments used, quality = 0.95: HB3 SER 34 + HE21 GLN 27 OK 54 100 - 55 - 8557/3.5=13, 9115/6.9=10...(9) HB3 SER 9 + HE21 GLN 27 OK 41 99 - 42 - 10939=13, 1.8/10939=12...(9) HB2 SER 9 + HE21 GLN 27 OK 41 98 - 42 - 10939=13, 1.8/10939=12...(9) HA GLU 63 + HE21 GLN 27 OK 36 97 - 37 - 3.0/6338=5, 1957/3.5=5...(12) HD3 PRO 100 + HE21 GLN 27 OK 30 70 - 43 - 10177=16, 11134/1.7=5...(12) HD2 PRO 35 + HE21 GLN 27 OK 26 65 - 41 - 2.3/6338=9, ~6346=7...(9) HA GLN 96 - HE21 GLN 27 OK 13 65 - 20 - 4.2/10964=5, 10696=4...(5) HB3 PHE 79 - HE21 GLN 27 OK 11 100 - 11 - 5.8/10811=2, 4.4/5723=2...(4) HA2 GLY 97 - HE21 GLN 27 lone 6 100 - 6 - HA LEU 83 - HE21 GLN 27 lone 4 82 - 4 - HA GLN 50 - HE21 GLN 27 lone 3 59 - 4 - Peak 11137 from nnoeabs.peaks (5.38, 7.82, 106.16 ppm; 4.42 A): 2 out of 2 assignments used, quality = 0.89: HG1 THR 37 + H THR 37 OK 86 94 - 91 - 4.7=84, 3.0/6456=26...(6) HA VAL 14 + H THR 37 OK 22 96 - 23 - 9178/3.9=6, 9180/4.1=6...(5) Peak 11187 from nnoeabs.peaks (0.13, 8.89, 126.92 ppm; 5.85 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 15 + H LEU 15 OK 99 99 - 100 - 4.8=100 QB ALA 22 + H LEU 15 OK 90 100 - 90 - 4.9/8829=32, 8887=26...(12) QD1 ILE 61 - H LEU 15 OK 24 85 - 28 - 9621/4.0=6, 385/4.0=4...(7) Peak 11193 from nnoeabs.peaks (8.88, 8.46, 129.29 ppm; 4.98 A): 5 out of 7 assignments used, quality = 0.87: H LEU 15 + H ALA 22 OK 66 98 - 67 - 8887/2.9=22, 8820=16...(10) H TRP 80 + H ALA 22 OK 42 100 - 42 - 8881/4.3=14...(7) H ALA 24 + H ALA 22 OK 19 59 - 32 - 6291/4.6=13, 8887/2.9=13...(4) H GLU 101 + H ALA 22 OK 10 82 - 13 - 8881/4.3=4, 3.0/6272=2...(4) H SER 105 + H ALA 22 OK 10 95 - 11 - 8881/4.3=2, 8887/2.9=2 H ALA 64 - H ALA 22 poor 7 71 - 10 - 6829/4.6=3, 4.6/6278=3 H LYS 13 - H ALA 22 lone 6 81 - 8 - 8881/4.3=2, 8792/8815=1 Peak 11194 from nnoeabs.peaks (1.22, 8.46, 129.29 ppm; 5.96 A): 2 out of 8 assignments used, quality = 0.99: HB3 LEU 15 + H ALA 22 OK 94 100 - 94 - 11188=25, 8128/2.9=22...(18) HG13 ILE 23 + H ALA 22 OK 78 100 - 78 - 8910/3.0=30, 635/4.6=21...(15) HD2 LYS 52 - H ALA 22 OK 31 92 - 34 - 5.1/1501=5, 10308/3.0=4...(10) HG2 LYS 84 - H ALA 22 OK 19 94 - 20 - 6287/4.6=3, 8128/2.9=3...(8) HG12 ILE 67 - H ALA 22 OK 15 87 - 17 - 6287/4.6=3, 10308/3.0=2...(4) HD2 LYS 84 - H ALA 22 OK 14 88 - 16 - 8128/2.9=2, 6287/4.6=2...(6) HB2 LEU 83 - H ALA 22 OK 14 97 - 14 - 6287/4.6=4, 10308/3.0=2...(5) HG2 LYS 88 - H ALA 22 poor 9 82 - 10 - 6287/4.6=2, 8910/3.0=2 Peak 11195 from nnoeabs.peaks (0.98, 8.46, 129.29 ppm; 6.00 A): 3 out of 9 assignments used, quality = 0.95: HB2 LEU 15 + H ALA 22 OK 82 90 - 91 - 1.8/11188=21, ~8125=20...(19) HG13 ILE 28 + H ALA 22 OK 55 85 - 64 - 2.1/6275=13, 8121/4.3=13...(14) QG1 VAL 25 + H ALA 22 OK 36 100 - 36 - 8947/4.3=7, 8949/2.9=6...(9) QG1 VAL 14 - H ALA 22 OK 33 75 - 44 - 4.2/11193=15...(7) QG1 VAL 76 - H ALA 22 OK 25 61 - 40 - 8500/4.3=12, ~574=7...(9) QG2 THR 37 - H ALA 22 OK 23 94 - 25 - 9176=6, ~8133=4, ~8132=4...(5) HG3 LYS 52 - H ALA 22 OK 23 59 - 39 - 3.8/1501=6, 2.9/11194=4...(12) QG2 THR 74 - H ALA 22 OK 20 95 - 21 - 8500/4.3=4, 8866/4.3=2...(7) QG2 THR 33 - H ALA 22 poor 8 61 - 13 - 8222/3.5=4, 9104/4.3=3 Peak 11196 from nnoeabs.peaks (0.84, 8.46, 129.29 ppm; 4.99 A): 3 out of 15 assignments used, quality = 0.95: HG LEU 15 + H ALA 22 OK 85 100 - 85 - ~8125=18, 2.1/6277=18...(18) QD2 LEU 17 + H ALA 22 OK 42 100 - 42 - 10210/2.9=10...(13) QD1 LEU 17 + H ALA 22 OK 39 100 - 40 - ~10210=7, 11190=7...(13) QG2 ILE 23 - H ALA 22 OK 34 57 - 60 - 8911/3.0=14, ~8910=12...(14) QG2 VAL 25 - H ALA 22 OK 25 100 - 26 - 8071/4.3=4, 10309/3.5=3...(7) QG2 ILE 11 - H ALA 22 OK 20 99 - 20 - 8762/4.3=5, 10309/3.5=3...(5) QG2 VAL 102 - H ALA 22 OK 17 100 - 17 - 10210/2.9=4, 10211/4.3=4...(5) HB2 LYS 84 - H ALA 22 OK 15 100 - 15 - 3.0/11194=2, 8126/2.9=2...(6) QG1 VAL 6 - H ALA 22 OK 13 100 - 13 - 2.1/57=2, 63=1, 2.1/69=1 QG2 VAL 6 - H ALA 22 OK 13 100 - 13 - 2.1/57=2, 69=1, 2.1/69=1 QD1 LEU 51 - H ALA 22 OK 13 97 - 13 - 8126/2.9=2, 8071/4.3=2...(4) QD1 LEU 12 - H ALA 22 OK 12 100 - 12 - 8126/2.9=2, 8071/4.3=1 QD1 LEU 109 - H ALA 22 lone 6 100 - 6 - HD2 LYS 98 - H ALA 22 lone 5 87 - 6 - QG1 VAL 103 - H ALA 22 lone 2 81 - 3 - Peak 11202 from nnoeabs.peaks (7.16, 9.17, 129.32 ppm; 5.39 A): 1 out of 5 assignments used, quality = 0.97: HD1 TRP 16 + H TRP 16 OK 97 100 - 97 - 5.4=96, 5.1/11203=9 QD PHE 104 - H TRP 16 OK 39 95 - 41 - 4.5/10733=12, 436/4.0=9...(8) HE21 GLN 27 - H TRP 16 OK 25 93 - 27 - 3.5/725=6, 3.5/734=4...(10) QD PHE 40 - H TRP 16 poor 10 77 - 13 - ~10371=1, 436/4.0=1, 426/4.0=1 HD2 HIS 59 - H TRP 16 lone 2 73 - 2 - Peak 11203 from nnoeabs.peaks (7.68, 9.17, 129.32 ppm; 5.76 A): 2 out of 9 assignments used, quality = 0.97: HE3 TRP 16 + H TRP 16 OK 91 100 - 91 - 6.0=88, 5.1/11202=16...(4) QD PHE 79 + H TRP 16 OK 65 99 - 65 - 5667/2.9=13, 437/4.0=12...(13) H LYS 84 - H TRP 16 OK 19 92 - 21 - 437/4.0=4, 427/4.0=2...(8) H LEU 51 - H TRP 16 OK 17 95 - 17 - 4.6/6163=3, 427/4.0=2...(6) H VAL 69 - H TRP 16 OK 15 100 - 14 - 9810/4.9=3, 427/4.0=2, 437/4.0=1 HD21 ASN 108 - H TRP 16 lone 4 63 - 6 - H GLU 94 - H TRP 16 lone 4 73 - 5 - H TYR 39 - H TRP 16 lone 3 71 - 4 - HE22 GLN 96 - H TRP 16 lone 3 61 - 5 - 10959/5.4=1 Peak 11215 from nnoeabs.peaks (8.18, 8.24, 113.07 ppm; 4.14 A): 3 out of 6 assignments used, quality = 0.85: H VAL 29 + H THR 33 OK 69 93 - 74 - 8181/3.0=28, 9060/4.0=16...(10) H LEU 70 + H THR 33 OK 40 100 - 40 - 8226/3.0=9, 6946/3.9=8...(9) H PHE 10 + H THR 33 OK 22 100 - 22 - 8226/3.0=6, 11214/4.0=5...(5) H PHE 79 - H THR 33 lone 3 96 - 3 - HE3 TRP 42 - H THR 33 lone 3 98 - 3 - H VAL 6 - H THR 33 lone 1 70 - 1 - Peak 11224 from nnoeabs.peaks (1.30, 8.54, 119.92 ppm; 6.00 A): 3 out of 8 assignments used, quality = 1.00: HB2 LYS 13 + H VAL 14 OK 100 100 - 100 - 4.6=100 HB3 LYS 98 + H VAL 14 OK 63 99 - 63 - ~10851=13, 3.0/6140=9...(15) HG2 ARG 66 + H VAL 14 OK 59 99 - 60 - 2060=9, 265/4.6=7...(14) HG12 ILE 28 - H VAL 14 OK 41 75 - 54 - 1.8/6141=8, ~10770=8...(18) HG2 LYS 58 - H VAL 14 OK 25 92 - 27 - 265/4.6=5, 5.0/9577=4...(6) HB ILE 61 - H VAL 14 OK 11 81 - 13 - 265/4.6=2 HG3 LYS 88 - H VAL 14 OK 10 92 - 11 - 6118/4.6=3, 265/4.6=1 QB ALA 93 - H VAL 14 lone 8 99 - 8 - 6118/4.6=1 Peak 11225 from nnoeabs.peaks (1.62, 8.54, 119.92 ppm; 6.00 A): 2 out of 13 assignments used, quality = 0.97: HB3 LYS 13 + H VAL 14 OK 94 94 - 100 - 4.6=100 HB ILE 28 + H VAL 14 OK 57 100 - 57 - ~10770=9, 3.0/6141=8...(17) HB2 ARG 66 - H VAL 14 OK 44 79 - 56 - 2.9/2060=8, 1.8/2051=7...(13) HB ILE 11 - H VAL 14 OK 40 98 - 41 - 2.1/8735=6, 8757/5.0=5...(11) HB2 LEU 55 - H VAL 14 OK 38 97 - 40 - 1.8/1678=6, 1669=6...(10) HG13 ILE 67 - H VAL 14 OK 34 92 - 37 - 2.1/2132=6, 3.2/2108=4...(11) HD2 LYS 58 - H VAL 14 OK 24 100 - 24 - 255/4.6=4, 5.5/9577=4...(6) HB2 LEU 70 - H VAL 14 OK 15 98 - 15 - 3.1/1694=1 HB2 ARG 44 - H VAL 14 OK 13 100 - 13 - 1.8/8811=2, 4.1/6550=2 HB2 GLN 50 - H VAL 14 lone 9 100 - 9 - HD3 LYS 31 - H VAL 14 lone 7 100 - 7 - HD2 LYS 31 - H VAL 14 lone 7 100 - 7 - HB3 PRO 43 - H VAL 14 lone 4 88 - 4 - Peak 11260 from nnoeabs.peaks (7.27, 7.92, 117.56 ppm; 4.62 A): 4 out of 13 assignments used, quality = 0.63: QE PHE 104 + HE21 GLN 96 OK 29 61 - 48 - ~10959=11, 10958/1.7=8...(12) HE22 GLN 86 + HE21 GLN 96 OK 23 100 - 24 - 10958/1.7=7, 10030/5.4=4...(7) QD PHE 99 + HE21 GLN 96 OK 17 81 - 22 - 10958/1.7=5, 10730/3.5=4...(5) H ASN 20 + HE21 GLN 96 OK 17 61 - 27 - 10958/1.7=6, 4.1/7220=4...(10) H PHE 99 - HE21 GLN 96 lone 8 96 - 9 - 10958/1.7=3, 10965/3.5=1...(4) HZ PHE 79 - HE21 GLN 96 lone 7 87 - 9 - 10958/1.7=2, ~10958=1 HH2 TRP 60 - HE21 GLN 96 lone 6 96 - 6 - 10958/1.7=2 QE PHE 79 - HE21 GLN 96 lone 6 71 - 8 - 10958/1.7=2, ~10958=1 HE3 TRP 48 - HE21 GLN 96 lone 6 100 - 6 - 10958/1.7=2, 9327/3.5=1 HE3 TRP 60 - HE21 GLN 96 lone 5 82 - 6 - 10958/1.7=2, 10916/3.5=1 HE3 TRP 80 - HE21 GLN 96 lone 5 81 - 6 - 10958/1.7=2 HH2 TRP 42 - HE21 GLN 96 lone 4 100 - 4 - 10958/1.7=1 QE PHE 10 - HE21 GLN 96 lone 3 88 - 3 - Peak 11261 from nnoeabs.peaks (1.59, 9.18, 119.24 ppm; 5.36 A): 4 out of 19 assignments used, quality = 0.93: HG LEU 36 + H GLN 27 OK 63 88 - 72 - 2.1/9142=20, 3.0/9140=18...(12) HB ILE 28 + H GLN 27 OK 53 75 - 71 - 3.9/6350=20, 9032/2.9=16...(14) HB3 LYS 13 + H GLN 27 OK 41 99 - 42 - 4.0/6110=8, 3.0/8998=7...(9) HB2 LEU 70 + H GLN 27 OK 29 95 - 31 - 2.9/8980=10, 2206/9113=3...(11) HB2 LEU 55 - H GLN 27 OK 24 96 - 25 - 3.0/8996=3, 1669/4.5=3...(6) HB2 ARG 66 - H GLN 27 OK 21 100 - 21 - 4.7/6332=3, 2041/4.5=3...(5) HG13 ILE 67 - H GLN 27 OK 20 99 - 20 - 2124/4.5=4, 5.1/6332=3...(4) HB2 GLN 50 - H GLN 27 OK 13 65 - 19 - 1.8/8999=4, 3.0/8981=3...(4) QB ALA 62 - H GLN 27 OK 11 98 - 11 - 9655/4.9=3, 9657/4.0=1 HD2 LYS 58 - H GLN 27 poor 10 73 - 14 - 3.0/8997=2, 10871/9142=1 HB3 LEU 109 - H GLN 27 poor 9 70 - 12 - 1.8/8997=2, 11275/3.6=1...(4) HD2 LYS 31 - H GLN 27 poor 7 68 - 10 - 3.6/6327=1 HD3 LYS 31 - H GLN 27 poor 7 68 - 10 - 3.6/6327=1 HB3 LYS 58 - H GLN 27 lone 7 65 - 10 - 3.0/8997=2, 1061/9142=1 HG13 ILE 77 - H GLN 27 lone 6 96 - 6 - 3.0/8997=1 HG2 ARG 44 - H GLN 27 lone 6 96 - 6 - 10895/11002=2 HG3 ARG 44 - H GLN 27 lone 6 94 - 6 - 10895/11002=2 HB3 LEU 83 - H GLN 27 lone 4 73 - 5 - HB2 ARG 44 - H GLN 27 lone 3 73 - 4 - Peak 11262 from nnoeabs.peaks (0.84, 8.47, 124.69 ppm; 5.44 A): 2 out of 16 assignments used, quality = 1.00: QG2 VAL 6 + H HIS 7 OK 100 100 - 100 - 4.3=100 QG1 VAL 6 + H HIS 7 OK 100 100 - 100 - 4.3=100 QG2 VAL 102 - H HIS 7 OK 23 100 - 23 - 10216/4.0=6, 10712/4.0=6...(7) QD2 LEU 17 - H HIS 7 OK 22 100 - 22 - 10216/4.0=4, 10712/4.0=3...(6) QD1 LEU 17 - H HIS 7 OK 21 100 - 21 - 8681/4.0=3, 8679/4.0=3...(6) QD1 LEU 12 - H HIS 7 OK 21 100 - 20 - 3.8/10820=3, 8681/4.0=2...(8) QD1 LEU 109 - H HIS 7 OK 14 100 - 14 - 3035/4.5=3, 10741/5.9=2...(5) QG2 ILE 11 - H HIS 7 OK 13 98 - 13 - 10821/4.7=3, 8681/4.0=1 QD1 LEU 51 - H HIS 7 OK 13 95 - 13 - 1489/4.7=4, 49/3.6=1...(4) QG2 VAL 25 - H HIS 7 OK 11 100 - 11 - 8681/4.0=1, 8679/4.0=1 HG LEU 15 - H HIS 7 OK 10 100 - 10 - 11190=1, 3.0/11188=1 HB2 LYS 84 - H HIS 7 lone 7 100 - 6 - HD2 LYS 98 - H HIS 7 lone 5 82 - 6 - QG1 VAL 103 - H HIS 7 lone 3 75 - 4 - QG2 ILE 23 - H HIS 7 lone 3 63 - 4 - QD1 ILE 67 - H HIS 7 lone 2 59 - 4 - Peak 11263 from nnoeabs.peaks (7.99, 6.96, 110.41 ppm; 6.00 A): 0 out of 4 assignments used, low quality = 0.34: HD22 ASN 68 - HE21 GLN 72 OK 34 100 - 34 - 9785=14, 1.7/9784=11...(6) H GLY 32 - HE21 GLN 72 lone 9 98 - 9 - 3.0/9874=1, 6404/4.5=1, ~9876=1 H GLN 96 - HE21 GLN 72 lone 6 90 - 6 - HD22 ASN 85 - HE21 GLN 72 lone 3 96 - 3 - Peak 11264 from nnoeabs.peaks (4.38, 7.64, 117.56 ppm; 5.39 A): 2 out of 5 assignments used, quality = 0.68: HA VAL 103 + HE22 GLN 96 OK 63 100 - 63 - 10728/1.7=37...(8) HA GLU 101 + HE22 GLN 96 OK 13 65 - 20 - 4.9/10175=9, 4.9/10181=6 HA ASN 85 - HE22 GLN 96 poor 10 82 - 11 - 4.4/10959=4, 2.9/7462=2 HA ASP 82 - HE22 GLN 96 poor 9 75 - 12 - 3.6/10560=2, 10389/6.5=2...(5) HA ASN 78 - HE22 GLN 96 lone 4 100 - 4 - Peak 9 from cnoeabs.peaks (4.34, 4.34, 52.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 3 + HA ALA 3 OK 100 100 - 100 Peak 10 from cnoeabs.peaks (1.39, 4.34, 52.22 ppm; 3.22 A): 1 out of 12 assignments used, quality = 1.00: * QB ALA 3 + HA ALA 3 OK 100 100 - 100 - 2.1=100 HG3 LYS 31 - HA ALA 3 OK 13 96 - 14 - 868=4, 1.8/857=3...(4) HG2 LYS 31 - HA ALA 3 poor 8 61 - 12 - 1.8/868=3, 857=2...(5) HD3 LYS 58 - HA ALA 3 lone 1 87 - 1 - HB2 LYS 88 - HA ALA 3 lone 1 100 - 1 - HB3 LYS 52 - HA ALA 3 lone 1 99 - 1 - HG LEU 17 - HA ALA 3 lone 1 100 - 1 - QB ALA 64 - HA ALA 3 lone 1 99 - 1 - HD3 LYS 84 - HA ALA 3 lone 1 97 - 1 - HG3 LYS 84 - HA ALA 3 lone 1 99 - 1 - HG LEU 83 - HA ALA 3 lone 0 70 - 1 - HG13 ILE 11 - HA ALA 3 lone 0 63 - 1 - Peak 13 from cnoeabs.peaks (4.34, 1.39, 18.93 ppm; 3.20 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 3 + QB ALA 3 OK 100 100 - 100 - 2.1=100 HA LYS 31 - QB ALA 3 lone 5 79 - 7 - 828=1 HA GLN 86 - QB ALA 3 lone 1 73 - 1 - HA THR 5 - QB ALA 3 lone 1 100 - 1 - HA ASN 85 - QB ALA 3 lone 1 93 - 1 - Peak 14 from cnoeabs.peaks (1.39, 1.39, 18.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 3 + QB ALA 3 OK 100 100 - 100 Peak 32 from cnoeabs.peaks (4.33, 4.33, 61.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 5 + HA THR 5 OK 100 100 - 100 Peak 33 from cnoeabs.peaks (4.19, 4.33, 61.50 ppm; 2.50 A): 1 out of 7 assignments used, quality = 0.72: * HB THR 5 + HA THR 5 OK 72 100 - 72 - 3.0=57, 2.1/42=22...(6) HA GLN 72 - HA THR 5 lone 4 99 - 4 - HA ALA 47 - HA THR 5 lone 4 59 - 6 - 2.9/7421=5 HA ALA 62 - HA THR 5 lone 1 100 - 0 - HA ALA 57 - HA THR 5 lone 0 90 - 1 - HA HIS 59 - HA THR 5 lone 0 92 - 0 - HB THR 74 - HA THR 5 lone 0 61 - 0 - Peak 34 from cnoeabs.peaks (1.13, 4.33, 61.50 ppm; 2.62 A): 1 out of 11 assignments used, quality = 0.74: * QG2 THR 5 + HA THR 5 OK 74 100 - 74 - 3.2=55, 2.1/37=27...(6) HD3 LYS 98 - HA THR 5 lone 3 92 - 3 - HG LEU 51 - HA THR 5 lone 3 88 - 3 - HB2 LYS 98 - HA THR 5 lone 2 98 - 2 - HB2 LEU 51 - HA THR 5 lone 2 77 - 2 - QD1 LEU 36 - HA THR 5 lone 1 96 - 1 - HG3 ARG 66 - HA THR 5 lone 1 100 - 1 - HG3 LYS 13 - HA THR 5 lone 1 96 - 1 - HG2 LYS 13 - HA THR 5 lone 1 96 - 1 - HD3 LYS 52 - HA THR 5 lone 1 87 - 1 - HB VAL 14 - HA THR 5 lone 1 99 - 1 - Peak 35 from cnoeabs.peaks (8.14, 4.33, 61.50 ppm; 2.91 A): 1 out of 7 assignments used, quality = 0.75: * H VAL 6 + HA THR 5 OK 75 100 - 75 - 3.6=54, 4.1/42=14...(8) H PHE 79 - HA THR 5 lone 4 94 - 5 - 6027=2 H LEU 109 - HA THR 5 lone 2 96 - 3 - HE3 TRP 42 - HA THR 5 lone 2 90 - 2 - H HIS 111 - HA THR 5 lone 1 100 - 1 - H LEU 70 - HA THR 5 lone 1 73 - 2 - H PHE 10 - HA THR 5 lone 1 73 - 1 - Peak 37 from cnoeabs.peaks (4.33, 4.19, 69.34 ppm; 2.60 A): 1 out of 5 assignments used, quality = 0.78: * HA THR 5 + HB THR 5 OK 78 100 - 78 - 3.0=64, 42/2.1=24...(6) HA LYS 31 - HB THR 5 lone 2 85 - 2 - HA GLN 86 - HB THR 5 lone 1 81 - 1 - HA ASN 85 - HB THR 5 lone 1 88 - 1 - HA ALA 3 - HB THR 5 lone 1 100 - 0 - Peak 38 from cnoeabs.peaks (4.19, 4.19, 69.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 5 + HB THR 5 OK 100 100 - 100 Peak 39 from cnoeabs.peaks (1.13, 4.19, 69.34 ppm; 2.40 A): 1 out of 11 assignments used, quality = 1.00: * QG2 THR 5 + HB THR 5 OK 100 100 - 100 - 2.1=100 HD3 LYS 98 - HB THR 5 lone 2 92 - 2 - HG LEU 51 - HB THR 5 lone 2 88 - 2 - HB2 LYS 98 - HB THR 5 lone 2 98 - 2 - HB2 LEU 51 - HB THR 5 lone 1 77 - 2 - HD3 LYS 52 - HB THR 5 lone 1 87 - 1 - HG3 LYS 13 - HB THR 5 lone 1 96 - 1 - HG2 LYS 13 - HB THR 5 lone 1 96 - 1 - QD1 LEU 36 - HB THR 5 lone 1 96 - 1 - HG3 ARG 66 - HB THR 5 lone 1 100 - 1 - HB VAL 14 - HB THR 5 lone 0 99 - 0 - Peak 40 from cnoeabs.peaks (8.14, 4.19, 69.34 ppm; 4.05 A): 1 out of 7 assignments used, quality = 0.86: * H VAL 6 + HB THR 5 OK 86 100 - 86 - 4.6=69, 3.6/37=35...(6) H PHE 79 - HB THR 5 lone 6 94 - 7 - 35/3.0=2, 45/2.1=2, 6028=2 H LEU 109 - HB THR 5 lone 4 96 - 4 - 35/3.0=1, 45/2.1=1 H HIS 111 - HB THR 5 lone 3 100 - 2 - HE3 TRP 42 - HB THR 5 lone 2 90 - 2 - H LEU 70 - HB THR 5 lone 2 73 - 3 - H PHE 10 - HB THR 5 lone 2 73 - 2 - Peak 42 from cnoeabs.peaks (4.33, 1.13, 21.22 ppm; 2.84 A): 1 out of 5 assignments used, quality = 0.84: * HA THR 5 + QG2 THR 5 OK 84 100 - 84 - 3.2=70, 37/2.1=31...(7) HA LYS 31 - QG2 THR 5 lone 2 85 - 3 - HA GLN 86 - QG2 THR 5 lone 1 81 - 1 - HA ASN 85 - QG2 THR 5 lone 1 88 - 1 - HA ALA 3 - QG2 THR 5 lone 1 100 - 1 - Peak 43 from cnoeabs.peaks (4.19, 1.13, 21.22 ppm; 2.55 A): 1 out of 7 assignments used, quality = 1.00: * HB THR 5 + QG2 THR 5 OK 100 100 - 100 - 2.1=100 HA GLN 72 - QG2 THR 5 lone 3 99 - 3 - HA ALA 47 - QG2 THR 5 lone 2 59 - 3 - ~7421=1 HA ALA 62 - QG2 THR 5 lone 1 100 - 1 - HA ALA 57 - QG2 THR 5 lone 1 90 - 1 - HA HIS 59 - QG2 THR 5 lone 0 92 - 0 - HB THR 74 - QG2 THR 5 lone 0 61 - 0 - Peak 44 from cnoeabs.peaks (1.13, 1.13, 21.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 5 + QG2 THR 5 OK 100 100 - 100 Peak 45 from cnoeabs.peaks (8.14, 1.13, 21.22 ppm; 4.56 A): 1 out of 7 assignments used, quality = 1.00: * H VAL 6 + QG2 THR 5 OK 100 100 - 100 - 4.1=100 H PHE 79 - QG2 THR 5 lone 7 94 - 8 - 40/2.1=3, 35/3.2=2, 6029=1 H LEU 109 - QG2 THR 5 lone 4 96 - 4 - 40/2.1=2, 35/3.2=1 H HIS 111 - QG2 THR 5 lone 3 100 - 3 - 40/2.1=1 HE3 TRP 42 - QG2 THR 5 lone 2 90 - 3 - H LEU 70 - QG2 THR 5 lone 2 73 - 3 - H PHE 10 - QG2 THR 5 lone 2 73 - 3 - Peak 46 from cnoeabs.peaks (8.14, 4.10, 61.82 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: * H VAL 6 + HA VAL 6 OK 100 100 - 100 - 3.0=100 H LEU 109 - HA VAL 6 OK 13 96 - 13 - 3.6/8670=4, 52/3.0=2...(4) H PHE 79 - HA VAL 6 OK 11 94 - 12 - 6030=2, 52/3.0=2...(4) H HIS 111 - HA VAL 6 lone 7 100 - 7 - 7371=1, 52/3.0=1 H PHE 10 - HA VAL 6 lone 6 73 - 9 - 4.6/6061=2, 52/3.0=1 H LEU 70 - HA VAL 6 lone 3 73 - 4 - HE3 TRP 42 - HA VAL 6 lone 2 90 - 2 - Peak 47 from cnoeabs.peaks (4.10, 4.10, 61.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 6 + HA VAL 6 OK 100 100 - 100 Peak 48 from cnoeabs.peaks (1.99, 4.10, 61.82 ppm; 2.89 A): 1 out of 13 assignments used, quality = 0.94: * HB VAL 6 + HA VAL 6 OK 94 100 - 94 - 3.0=88, 2.1/50=15...(14) HB2 GLN 72 - HA VAL 6 lone 6 100 - 6 - 6031/3.0=1 HB2 LYS 31 - HA VAL 6 lone 4 96 - 4 - HB3 GLN 27 - HA VAL 6 lone 3 96 - 3 - HB2 GLN 27 - HA VAL 6 lone 3 93 - 3 - HB VAL 69 - HA VAL 6 lone 3 90 - 3 - HB2 GLU 54 - HA VAL 6 lone 2 63 - 3 - HB ILE 90 - HA VAL 6 lone 2 100 - 2 - HB3 PRO 100 - HA VAL 6 lone 1 100 - 1 - HB2 GLU 94 - HA VAL 6 lone 1 97 - 1 - HG3 PRO 100 - HA VAL 6 lone 1 73 - 1 - HG2 PRO 100 - HA VAL 6 lone 1 73 - 1 - HB3 GLN 19 - HA VAL 6 lone 1 97 - 1 - Peak 49 from cnoeabs.peaks (0.84, 4.10, 61.82 ppm; 2.49 A): 2 out of 15 assignments used, quality = 0.92: * QG1 VAL 6 + HA VAL 6 OK 71 100 - 71 - 3.2=47, 2.1/48=17...(16) QG2 VAL 6 + HA VAL 6 OK 71 100 - 71 - 3.2=47, 2.1/48=17...(16) QD1 LEU 51 - HA VAL 6 lone 4 97 - 4 - QD1 LEU 109 - HA VAL 6 lone 4 100 - 4 - QD1 LEU 12 - HA VAL 6 lone 3 100 - 3 - HD2 LYS 98 - HA VAL 6 lone 2 87 - 3 - QG2 VAL 102 - HA VAL 6 lone 2 100 - 2 - QD2 LEU 17 - HA VAL 6 lone 2 100 - 2 - QG2 ILE 11 - HA VAL 6 lone 2 99 - 2 - QD1 LEU 17 - HA VAL 6 lone 2 100 - 2 - QG2 VAL 25 - HA VAL 6 lone 1 100 - 1 - HB2 LYS 84 - HA VAL 6 lone 1 100 - 1 - HG LEU 15 - HA VAL 6 lone 1 100 - 1 - QG1 VAL 103 - HA VAL 6 lone 1 81 - 1 - QG2 ILE 23 - HA VAL 6 lone 0 57 - 0 - Peak 50 from cnoeabs.peaks (0.84, 4.10, 61.82 ppm; 2.49 A): 2 out of 16 assignments used, quality = 0.92: * QG2 VAL 6 + HA VAL 6 OK 71 100 - 71 - 3.2=47, 2.1/48=17...(16) QG1 VAL 6 + HA VAL 6 OK 71 100 - 71 - 3.2=47, 2.1/48=17...(16) QD1 LEU 51 - HA VAL 6 lone 4 93 - 4 - QD1 LEU 109 - HA VAL 6 lone 4 100 - 4 - QD1 LEU 12 - HA VAL 6 lone 3 99 - 3 - QG2 VAL 102 - HA VAL 6 lone 2 100 - 2 - HD2 LYS 98 - HA VAL 6 lone 2 79 - 3 - QD2 LEU 17 - HA VAL 6 lone 2 100 - 2 - QG2 ILE 11 - HA VAL 6 lone 2 98 - 2 - QD1 LEU 17 - HA VAL 6 lone 2 100 - 2 - QG2 VAL 25 - HA VAL 6 lone 1 99 - 1 - HB2 LYS 84 - HA VAL 6 lone 1 100 - 1 - HG LEU 15 - HA VAL 6 lone 1 100 - 1 - QG1 VAL 103 - HA VAL 6 lone 1 71 - 1 - QD1 ILE 67 - HA VAL 6 lone 1 63 - 1 - QG2 ILE 23 - HA VAL 6 lone 0 68 - 0 - Peak 51 from cnoeabs.peaks (8.47, 4.10, 61.82 ppm; 3.67 A): 1 out of 8 assignments used, quality = 1.00: * H HIS 7 + HA VAL 6 OK 100 100 - 100 - 3.6=100 H SER 9 - HA VAL 6 OK 16 71 - 22 - 4.1/8666=5, 3.6/93=4...(7) H ASN 78 - HA VAL 6 lone 8 92 - 9 - 6695=2, 4.6/46=1...(4) H LEU 55 - HA VAL 6 lone 6 77 - 7 - 6695=1 H THR 74 - HA VAL 6 lone 4 100 - 4 - H ALA 22 - HA VAL 6 lone 4 96 - 4 - H ASP 82 - HA VAL 6 lone 3 98 - 3 - H ASP 46 - HA VAL 6 lone 1 57 - 2 - Peak 52 from cnoeabs.peaks (8.14, 1.99, 32.66 ppm; 3.54 A): 1 out of 7 assignments used, quality = 0.89: * H VAL 6 + HB VAL 6 OK 89 100 - 89 - 4.0=71, 3.0/48=26...(10) H LEU 109 - HB VAL 6 lone 7 96 - 7 - 46/3.0=2, 64/2.1=2, 64/2.1=2 H PHE 79 - HB VAL 6 lone 7 94 - 7 - 46/3.0=2, 6031=2 H PHE 10 - HB VAL 6 lone 5 73 - 6 - 4.6/57=1, 46/3.0=1 H HIS 111 - HB VAL 6 lone 4 100 - 4 - 46/3.0=1 H LEU 70 - HB VAL 6 lone 3 73 - 3 - HE3 TRP 42 - HB VAL 6 lone 1 90 - 1 - Peak 53 from cnoeabs.peaks (4.10, 1.99, 32.66 ppm; 2.95 A): 1 out of 5 assignments used, quality = 0.97: * HA VAL 6 + HB VAL 6 OK 97 100 - 97 - 3.0=93, 50/2.1=15...(14) HB THR 8 - HB VAL 6 OK 20 95 - 22 - 8688/2.1=3, 8688/2.1=3...(9) HA ASP 53 - HB VAL 6 lone 6 100 - 6 - HA LYS 58 - HB VAL 6 lone 5 99 - 5 - HA GLU 110 - HB VAL 6 lone 4 81 - 4 - Peak 54 from cnoeabs.peaks (1.99, 1.99, 32.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 6 + HB VAL 6 OK 100 100 - 100 Peak 55 from cnoeabs.peaks (0.84, 1.99, 32.66 ppm; 2.40 A): 2 out of 15 assignments used, quality = 1.00: * QG1 VAL 6 + HB VAL 6 OK 100 100 - 100 - 2.1=100 QG2 VAL 6 + HB VAL 6 OK 100 100 - 100 - 2.1=100 QD1 LEU 51 - HB VAL 6 lone 3 97 - 4 - QD1 LEU 109 - HB VAL 6 lone 2 100 - 2 - QD1 LEU 12 - HB VAL 6 lone 2 100 - 2 - HD2 LYS 98 - HB VAL 6 lone 2 87 - 2 - QG2 ILE 11 - HB VAL 6 lone 2 99 - 2 - QD2 LEU 17 - HB VAL 6 lone 1 100 - 1 - QG2 VAL 102 - HB VAL 6 lone 1 100 - 1 - QD1 LEU 17 - HB VAL 6 lone 1 100 - 1 - QG2 VAL 25 - HB VAL 6 lone 1 100 - 1 - HB2 LYS 84 - HB VAL 6 lone 1 100 - 1 - HG LEU 15 - HB VAL 6 lone 1 100 - 1 - QG1 VAL 103 - HB VAL 6 lone 1 81 - 1 - QG2 ILE 23 - HB VAL 6 lone 0 57 - 0 - Peak 56 from cnoeabs.peaks (0.84, 1.99, 32.66 ppm; 2.40 A): 2 out of 16 assignments used, quality = 1.00: * QG2 VAL 6 + HB VAL 6 OK 100 100 - 100 - 2.1=100 QG1 VAL 6 + HB VAL 6 OK 100 100 - 100 - 2.1=100 QD1 LEU 51 - HB VAL 6 lone 3 93 - 4 - QD1 LEU 109 - HB VAL 6 lone 2 100 - 2 - QD1 LEU 12 - HB VAL 6 lone 2 99 - 2 - HD2 LYS 98 - HB VAL 6 lone 2 79 - 2 - QG2 ILE 11 - HB VAL 6 lone 2 98 - 2 - QD2 LEU 17 - HB VAL 6 lone 1 100 - 1 - QG2 VAL 102 - HB VAL 6 lone 1 100 - 1 - QD1 LEU 17 - HB VAL 6 lone 1 100 - 1 - QG2 VAL 25 - HB VAL 6 lone 1 99 - 1 - HB2 LYS 84 - HB VAL 6 lone 1 100 - 1 - HG LEU 15 - HB VAL 6 lone 1 100 - 1 - QG1 VAL 103 - HB VAL 6 lone 1 71 - 1 - QD1 ILE 67 - HB VAL 6 lone 0 63 - 0 - QG2 ILE 23 - HB VAL 6 lone 0 68 - 0 - Peak 57 from cnoeabs.peaks (8.47, 1.99, 32.66 ppm; 5.23 A): 1 out of 8 assignments used, quality = 1.00: * H HIS 7 + HB VAL 6 OK 100 100 - 100 - 4.5=100 H SER 9 - HB VAL 6 OK 18 71 - 25 - 4.2/53=7, 51/3.0=5...(8) H ASN 78 - HB VAL 6 OK 11 92 - 12 - 51/3.0=3, 4.6/52=2...(5) H THR 74 - HB VAL 6 lone 9 100 - 9 - 51/3.0=1, 4.6/7028=1...(4) H ALA 22 - HB VAL 6 lone 8 96 - 8 - 11196/2.1=2, 11196/2.1=2 H LEU 55 - HB VAL 6 lone 6 77 - 8 - 6695/3.0=2 H ASP 82 - HB VAL 6 lone 6 98 - 6 - H ASP 46 - HB VAL 6 lone 1 57 - 2 - Peak 58 from cnoeabs.peaks (8.14, 0.84, 20.69 ppm; 3.79 A): 2 out of 21 assignments used, quality = 1.00: * H VAL 6 + QG1 VAL 6 OK 97 100 - 97 - 4.0=85, 52/2.1=29...(13) H VAL 6 + QG2 VAL 6 OK 97 100 - 97 - 4.0=85, 52/2.1=29...(13) H LEU 109 - QG1 VAL 6 OK 16 96 - 17 - 3.6/10736=3, 46/3.2=2...(8) H LEU 109 - QG2 VAL 6 OK 16 96 - 17 - 3.6/10736=3, 46/3.2=2...(8) H PHE 79 - QG1 VAL 6 lone 8 94 - 9 - 52/2.1=2, 46/3.2=2 H PHE 79 - QG2 VAL 6 lone 8 93 - 9 - 52/2.1=2, 46/3.2=2 H LEU 70 - QG1 VAL 103 poor 7 52 - 14 - 6945/2.1=3, 10479/3.9=2...(4) H PHE 10 - QG1 VAL 6 lone 7 73 - 10 - 52/2.1=1, 3.6/10738=1...(4) H PHE 10 - QG2 VAL 6 lone 7 72 - 10 - 52/2.1=1, 3.6/10738=1...(4) H LEU 109 - QG1 VAL 103 lone 6 74 - 7 - ~8587=1 H HIS 111 - QG1 VAL 6 lone 5 100 - 4 - 52/2.1=1, 46/3.2=1 H HIS 111 - QG2 VAL 6 lone 5 99 - 4 - 52/2.1=1, 46/3.2=1 H LEU 70 - QG1 VAL 6 lone 3 73 - 4 - H PHE 79 - QG1 VAL 103 lone 3 71 - 4 - H LEU 70 - QG2 VAL 6 lone 3 72 - 4 - H PHE 10 - QG1 VAL 103 lone 3 52 - 6 - H VAL 6 - QG1 VAL 103 lone 2 80 - 2 - HE3 TRP 42 - QG1 VAL 6 lone 2 90 - 2 - HE3 TRP 42 - QG2 VAL 6 lone 2 89 - 2 - H HIS 111 - QG1 VAL 103 lone 1 79 - 1 - HE3 TRP 42 - QG1 VAL 103 lone 1 66 - 1 - Peak 59 from cnoeabs.peaks (4.10, 0.84, 20.69 ppm; 2.79 A): 2 out of 15 assignments used, quality = 0.98: * HA VAL 6 + QG1 VAL 6 OK 86 100 - 86 - 3.2=66, 48/2.1=22...(16) HA VAL 6 + QG2 VAL 6 OK 86 100 - 86 - 3.2=66, 48/2.1=22...(16) HB THR 8 - QG1 VAL 6 OK 25 95 - 27 - 2.1/8673=6, 53/2.1=4...(11) HB THR 8 - QG2 VAL 6 OK 25 94 - 27 - 2.1/8673=6, 53/2.1=4...(11) HA ASP 53 - QG1 VAL 6 lone 6 100 - 6 - 53/2.1=1 HA ASP 53 - QG2 VAL 6 lone 6 100 - 6 - 53/2.1=1 HA LYS 58 - QG1 VAL 6 lone 5 99 - 5 - HA LYS 58 - QG2 VAL 6 lone 5 99 - 5 - HA GLU 110 - QG1 VAL 6 lone 3 81 - 4 - HA GLU 110 - QG2 VAL 6 lone 3 80 - 4 - HA ASP 53 - QG1 VAL 103 lone 3 80 - 3 - HA GLU 110 - QG1 VAL 103 lone 2 58 - 4 - HA VAL 6 - QG1 VAL 103 lone 1 80 - 1 - HA LYS 58 - QG1 VAL 103 lone 1 78 - 1 - HB THR 8 - QG1 VAL 103 lone 1 72 - 1 - Peak 60 from cnoeabs.peaks (1.99, 0.84, 20.69 ppm; 2.52 A): 2 out of 39 assignments used, quality = 1.00: * HB VAL 6 + QG1 VAL 6 OK 100 100 - 100 - 2.1=100 HB VAL 6 + QG2 VAL 6 OK 100 100 - 100 - 2.1=100 HB2 GLN 72 - QG1 VAL 6 lone 8 100 - 7 - HB2 GLN 72 - QG2 VAL 6 lone 7 100 - 7 - HB VAL 69 - QG1 VAL 103 lone 5 66 - 7 - ~9814=1, 2180/2.1=1 HB2 GLN 72 - QG1 VAL 103 lone 3 80 - 4 - HB3 GLN 27 - QG1 VAL 6 lone 3 96 - 3 - HB2 GLN 27 - QG1 VAL 6 lone 3 93 - 3 - HB3 GLN 27 - QG2 VAL 6 lone 3 95 - 3 - HB2 GLN 27 - QG2 VAL 6 lone 2 92 - 3 - HB VAL 69 - QG1 VAL 6 lone 2 90 - 2 - HB VAL 69 - QG2 VAL 6 lone 2 89 - 2 - HB2 GLU 54 - QG1 VAL 6 lone 2 63 - 3 - HB2 GLU 54 - QG2 VAL 6 lone 2 62 - 3 - HB2 LYS 31 - QG1 VAL 6 lone 2 96 - 2 - HB2 LYS 31 - QG2 VAL 6 lone 2 96 - 2 - HB3 PRO 100 - QG1 VAL 6 lone 1 100 - 1 - HB ILE 90 - QG1 VAL 6 lone 1 100 - 1 - HB2 GLU 94 - QG1 VAL 6 lone 1 97 - 1 - HB3 PRO 100 - QG2 VAL 6 lone 1 100 - 1 - HB ILE 90 - QG2 VAL 6 lone 1 99 - 1 - HB2 GLU 94 - QG2 VAL 6 lone 1 96 - 1 - HB3 GLN 27 - QG1 VAL 103 lone 1 73 - 1 - HB2 GLN 27 - QG1 VAL 103 lone 1 70 - 1 - HB3 PRO 100 - QG1 VAL 103 lone 1 80 - 1 - HB VAL 6 - QG1 VAL 103 lone 1 80 - 1 - HB3 GLN 19 - QG1 VAL 6 lone 1 97 - 1 - HB3 GLN 19 - QG2 VAL 6 lone 1 96 - 1 - HB2 LYS 31 - QG1 VAL 103 lone 1 74 - 1 - HG2 PRO 100 - QG1 VAL 6 lone 1 73 - 1 - HG3 PRO 100 - QG1 VAL 6 lone 1 73 - 1 - HG3 PRO 100 - QG2 VAL 6 lone 1 72 - 1 - HG2 PRO 100 - QG2 VAL 6 lone 1 72 - 1 - HB2 GLU 94 - QG1 VAL 103 lone 0 74 - 1 - HB ILE 90 - QG1 VAL 103 lone 0 79 - 1 - HB2 GLU 54 - QG1 VAL 103 lone 0 44 - 1 - HB3 GLN 19 - QG1 VAL 103 lone 0 74 - 0 - HG3 PRO 100 - QG1 VAL 103 lone 0 52 - 0 - HG2 PRO 100 - QG1 VAL 103 lone 0 52 - 0 - Peak 61 from cnoeabs.peaks (0.84, 0.84, 20.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG1 VAL 6 + QG1 VAL 6 OK 100 100 - 100 QG2 VAL 6 + QG2 VAL 6 OK 99 99 - 100 QG1 VAL 103 + QG1 VAL 103 OK 58 58 - 100 Peak 62 from cnoeabs.peaks (0.84, 0.84, 20.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: QG1 VAL 6 + QG1 VAL 6 OK 100 100 - 100 QG2 VAL 6 + QG2 VAL 6 OK 100 100 - 100 QG1 VAL 103 + QG1 VAL 103 OK 50 50 - 100 Reference assignment not found: QG2 VAL 6 - QG1 VAL 6 Peak 63 from cnoeabs.peaks (8.47, 0.84, 20.69 ppm; 4.39 A): 2 out of 24 assignments used, quality = 1.00: * H HIS 7 + QG1 VAL 6 OK 100 100 - 100 - 4.3=100 H HIS 7 + QG2 VAL 6 OK 100 100 - 100 - 4.3=100 H SER 9 - QG1 VAL 6 OK 18 71 - 26 - 4.1/8673=7, 4.2/8688=5...(7) H SER 9 - QG2 VAL 6 OK 18 70 - 26 - 4.1/8673=7, 4.2/8688=5...(7) H ALA 22 - QG1 VAL 6 OK 10 96 - 10 - 57/2.1=1, 11196=1...(4) H ALA 22 - QG2 VAL 6 OK 10 95 - 10 - 57/2.1=1, 11196=1...(4) H ASN 78 - QG1 VAL 6 poor 10 92 - 11 - 51/3.2=2, 57/2.1=2...(4) H ASN 78 - QG2 VAL 6 poor 10 91 - 11 - 51/3.2=2, 57/2.1=2...(4) H ASP 82 - QG1 VAL 103 poor 8 76 - 11 - 3.6/11174=2, 10632/3.2=2 H ASN 78 - QG1 VAL 103 poor 8 68 - 12 - 7114/3.2=2, ~2901=2...(4) H THR 74 - QG1 VAL 6 lone 8 100 - 8 - 57/2.1=2, 51/3.2=1 H THR 74 - QG2 VAL 6 lone 8 100 - 8 - 57/2.1=2, 51/3.2=1 H LEU 55 - QG1 VAL 6 lone 7 77 - 9 - 51/3.2=1, 57/2.1=1 H LEU 55 - QG2 VAL 6 lone 7 76 - 9 - 51/3.2=1, 57/2.1=1 H ASP 82 - QG1 VAL 6 lone 6 98 - 6 - 3.6/11174=1 H ASP 82 - QG2 VAL 6 lone 6 97 - 6 - 3.6/11174=1 H THR 74 - QG1 VAL 103 lone 4 80 - 5 - 7043/3.9=2 H LEU 55 - QG1 VAL 103 lone 4 55 - 7 - H ASP 46 - QG1 VAL 103 lone 2 39 - 6 - ~10228=3 H HIS 7 - QG1 VAL 103 lone 2 80 - 2 - H ALA 22 - QG1 VAL 103 lone 2 73 - 2 - H SER 9 - QG1 VAL 103 lone 1 50 - 3 - H ASP 46 - QG1 VAL 6 lone 1 57 - 2 - H ASP 46 - QG2 VAL 6 lone 1 56 - 2 - Peak 64 from cnoeabs.peaks (8.14, 0.84, 20.73 ppm; 3.69 A): 2 out of 21 assignments used, quality = 1.00: * H VAL 6 + QG2 VAL 6 OK 95 100 - 95 - 4.0=78, 52/2.1=28...(13) H VAL 6 + QG1 VAL 6 OK 95 100 - 95 - 4.0=78, 52/2.1=28...(13) H LEU 109 - QG2 VAL 6 OK 15 96 - 16 - 3.6/10736=3, 46/3.2=2...(7) H LEU 109 - QG1 VAL 6 OK 15 96 - 16 - 3.6/10736=3, 46/3.2=2...(7) H PHE 79 - QG1 VAL 6 lone 8 93 - 8 - 52/2.1=2, 46/3.2=2 H PHE 79 - QG2 VAL 6 lone 8 94 - 8 - 52/2.1=2, 46/3.2=2 H PHE 10 - QG2 VAL 6 lone 7 73 - 9 - 52/2.1=1, 3.6/10738=1...(4) H PHE 10 - QG1 VAL 6 lone 7 72 - 9 - 52/2.1=1, 3.6/10738=1...(4) H LEU 70 - QG1 VAL 103 poor 6 44 - 12 - 6945/2.1=3, 10479/3.9=2...(4) H LEU 109 - QG1 VAL 103 lone 4 64 - 7 - ~8587=1 H HIS 111 - QG2 VAL 6 lone 4 100 - 4 - 52/2.1=1, 46/3.2=1 H HIS 111 - QG1 VAL 6 lone 4 99 - 4 - 52/2.1=1, 46/3.2=1 H LEU 70 - QG1 VAL 6 lone 3 72 - 4 - H LEU 70 - QG2 VAL 6 lone 3 73 - 4 - H PHE 79 - QG1 VAL 103 lone 2 61 - 4 - H PHE 10 - QG1 VAL 103 lone 2 44 - 5 - H VAL 6 - QG1 VAL 103 lone 2 70 - 2 - HE3 TRP 42 - QG2 VAL 6 lone 1 90 - 2 - HE3 TRP 42 - QG1 VAL 6 lone 1 89 - 2 - H HIS 111 - QG1 VAL 103 lone 1 69 - 1 - HE3 TRP 42 - QG1 VAL 103 lone 1 57 - 1 - Peak 65 from cnoeabs.peaks (4.10, 0.84, 20.73 ppm; 2.72 A): 2 out of 15 assignments used, quality = 0.97: * HA VAL 6 + QG2 VAL 6 OK 83 100 - 83 - 3.2=62, 48/2.1=21...(16) HA VAL 6 + QG1 VAL 6 OK 83 100 - 83 - 3.2=62, 48/2.1=21...(16) HB THR 8 - QG2 VAL 6 OK 24 95 - 25 - 2.1/8673=5, 53/2.1=4...(11) HB THR 8 - QG1 VAL 6 OK 24 94 - 25 - 2.1/8673=5, 53/2.1=4...(11) HA ASP 53 - QG2 VAL 6 lone 6 100 - 6 - 53/2.1=1 HA ASP 53 - QG1 VAL 6 lone 6 100 - 5 - 53/2.1=1 HA LYS 58 - QG1 VAL 6 lone 4 99 - 4 - HA LYS 58 - QG2 VAL 6 lone 4 99 - 4 - HA GLU 110 - QG2 VAL 6 lone 3 81 - 4 - HA GLU 110 - QG1 VAL 6 lone 3 80 - 4 - HA ASP 53 - QG1 VAL 103 lone 2 70 - 3 - HA GLU 110 - QG1 VAL 103 lone 2 50 - 3 - HA VAL 6 - QG1 VAL 103 lone 1 70 - 1 - HA LYS 58 - QG1 VAL 103 lone 1 68 - 1 - HB THR 8 - QG1 VAL 103 lone 1 62 - 1 - Peak 66 from cnoeabs.peaks (1.99, 0.84, 20.73 ppm; 2.46 A): 2 out of 39 assignments used, quality = 1.00: * HB VAL 6 + QG2 VAL 6 OK 100 100 - 100 - 2.1=100 HB VAL 6 + QG1 VAL 6 OK 100 100 - 100 - 2.1=100 HB2 GLN 72 - QG1 VAL 6 lone 7 100 - 7 - HB2 GLN 72 - QG2 VAL 6 lone 7 100 - 7 - HB VAL 69 - QG1 VAL 103 lone 4 57 - 6 - ~9814=1 HB3 GLN 27 - QG1 VAL 6 lone 2 95 - 3 - HB3 GLN 27 - QG2 VAL 6 lone 2 96 - 2 - HB2 GLN 72 - QG1 VAL 103 lone 2 70 - 3 - HB2 GLN 27 - QG1 VAL 6 lone 2 92 - 2 - HB2 GLN 27 - QG2 VAL 6 lone 2 93 - 2 - HB VAL 69 - QG1 VAL 6 lone 2 89 - 2 - HB VAL 69 - QG2 VAL 6 lone 2 90 - 2 - HB2 GLU 54 - QG2 VAL 6 lone 2 63 - 3 - HB2 GLU 54 - QG1 VAL 6 lone 2 62 - 3 - HB2 LYS 31 - QG2 VAL 6 lone 2 96 - 2 - HB2 LYS 31 - QG1 VAL 6 lone 2 96 - 2 - HB3 PRO 100 - QG1 VAL 6 lone 1 100 - 1 - HB ILE 90 - QG1 VAL 6 lone 1 99 - 1 - HB2 GLU 94 - QG1 VAL 6 lone 1 96 - 1 - HB ILE 90 - QG2 VAL 6 lone 1 100 - 1 - HB3 PRO 100 - QG2 VAL 6 lone 1 100 - 1 - HB2 GLU 94 - QG2 VAL 6 lone 1 97 - 1 - HB3 GLN 27 - QG1 VAL 103 lone 1 63 - 1 - HB2 GLN 27 - QG1 VAL 103 lone 1 60 - 1 - HB3 GLN 19 - QG1 VAL 6 lone 1 96 - 1 - HB3 GLN 19 - QG2 VAL 6 lone 1 97 - 1 - HB3 PRO 100 - QG1 VAL 103 lone 1 70 - 1 - HB VAL 6 - QG1 VAL 103 lone 1 70 - 1 - HG3 PRO 100 - QG2 VAL 6 lone 0 73 - 1 - HG2 PRO 100 - QG2 VAL 6 lone 0 73 - 1 - HG3 PRO 100 - QG1 VAL 6 lone 0 72 - 1 - HG2 PRO 100 - QG1 VAL 6 lone 0 72 - 1 - HB2 LYS 31 - QG1 VAL 103 lone 0 64 - 1 - HB2 GLU 94 - QG1 VAL 103 lone 0 65 - 1 - HB ILE 90 - QG1 VAL 103 lone 0 69 - 0 - HB2 GLU 54 - QG1 VAL 103 lone 0 37 - 1 - HB3 GLN 19 - QG1 VAL 103 lone 0 65 - 0 - HG3 PRO 100 - QG1 VAL 103 lone 0 44 - 0 - HG2 PRO 100 - QG1 VAL 103 lone 0 44 - 0 - Peak 67 from cnoeabs.peaks (0.84, 0.84, 20.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: QG2 VAL 6 + QG2 VAL 6 OK 100 100 - 100 QG1 VAL 6 + QG1 VAL 6 OK 100 100 - 100 QG1 VAL 103 + QG1 VAL 103 OK 50 50 - 100 Reference assignment not found: QG1 VAL 6 - QG2 VAL 6 Peak 68 from cnoeabs.peaks (0.84, 0.84, 20.73 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * QG2 VAL 6 + QG2 VAL 6 OK 100 100 - 100 QG1 VAL 6 + QG1 VAL 6 OK 99 99 - 100 QG1 VAL 103 - QG1 VAL 103 OK 43 43 - 100 Peak 69 from cnoeabs.peaks (8.47, 0.84, 20.73 ppm; 4.29 A): 2 out of 24 assignments used, quality = 1.00: * H HIS 7 + QG2 VAL 6 OK 99 100 - 99 - 4.3=99 H HIS 7 + QG1 VAL 6 OK 99 100 - 99 - 4.3=99 H SER 9 - QG2 VAL 6 OK 17 71 - 25 - 4.1/8673=7, 4.2/8688=5...(7) H SER 9 - QG1 VAL 6 OK 17 70 - 25 - 4.1/8673=7, 4.2/8688=5...(7) H ALA 22 - QG2 VAL 6 poor 10 96 - 10 - 57/2.1=1, 11196=1...(4) H ALA 22 - QG1 VAL 6 poor 10 95 - 10 - 57/2.1=1, 11196=1...(4) H ASN 78 - QG2 VAL 6 poor 9 92 - 10 - 51/3.2=2, 57/2.1=2, 7119/4.0=1 H ASN 78 - QG1 VAL 6 poor 9 91 - 10 - 51/3.2=2, 57/2.1=2...(4) H THR 74 - QG1 VAL 6 lone 7 100 - 7 - 57/2.1=1, 51/3.2=1 H THR 74 - QG2 VAL 6 lone 7 100 - 7 - 57/2.1=1, 51/3.2=1 H ASP 82 - QG1 VAL 103 poor 7 66 - 10 - 3.6/11174=2, 10632/3.2=2 H ASN 78 - QG1 VAL 103 poor 7 59 - 11 - 7114/3.2=2, ~2901=2...(4) H LEU 55 - QG2 VAL 6 lone 6 77 - 8 - 51/3.2=1, 57/2.1=1 H LEU 55 - QG1 VAL 6 lone 6 76 - 8 - 51/3.2=1, 57/2.1=1 H ASP 82 - QG1 VAL 6 lone 6 97 - 6 - 3.6/11174=1 H ASP 82 - QG2 VAL 6 lone 6 98 - 6 - H THR 74 - QG1 VAL 103 lone 3 70 - 5 - 7043/3.9=2 H LEU 55 - QG1 VAL 103 lone 3 47 - 6 - H HIS 7 - QG1 VAL 103 lone 2 70 - 2 - H ASP 46 - QG1 VAL 103 lone 2 33 - 5 - ~10228=3 H ALA 22 - QG1 VAL 103 lone 1 63 - 2 - H ASP 46 - QG1 VAL 6 lone 1 56 - 2 - H ASP 46 - QG2 VAL 6 lone 1 57 - 2 - H SER 9 - QG1 VAL 103 lone 1 43 - 3 - Peak 71 from cnoeabs.peaks (4.68, 4.68, 56.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA HIS 7 + HA HIS 7 OK 100 100 - 100 HA TRP 16 + HA TRP 16 OK 55 55 - 100 Peak 72 from cnoeabs.peaks (3.10, 4.68, 56.25 ppm; 2.82 A): 2 out of 10 assignments used, quality = 0.93: * HB2 HIS 7 + HA HIS 7 OK 89 100 - 89 - 3.0=82, 1.8/73=22...(5) HB2 TRP 16 + HA TRP 16 OK 40 49 - 81 - 3.0=81 HB3 PHE 99 - HA HIS 7 OK 19 97 - 19 - 1.8/73=4, 86/3.0=2...(8) HB3 ASN 71 - HA HIS 7 OK 11 100 - 11 - ~3160=3, 86/3.0=2...(5) HB2 HIS 7 - HA TRP 16 poor 9 75 - 12 - 78=3, 1.8/85=3 HB3 PHE 99 - HA TRP 16 lone 6 70 - 9 - 1.8/73=1, 434/3.0=1, ~8838=1 HB2 TRP 16 - HA HIS 7 lone 6 75 - 7 - HB3 ASN 87 - HA HIS 7 lone 5 100 - 5 - 6050/3.6=2 HB3 ASN 87 - HA TRP 16 lone 2 75 - 2 - HB3 ASN 71 - HA TRP 16 lone 1 74 - 2 - Peak 73 from cnoeabs.peaks (3.04, 4.68, 56.25 ppm; 2.83 A): 2 out of 12 assignments used, quality = 0.90: * HB3 HIS 7 + HA HIS 7 OK 88 100 - 88 - 3.0=83, 1.8/72=16...(5) HB2 PHE 99 + HA HIS 7 OK 17 90 - 19 - 1.8/72=3, 80/3.0=3...(8) HB3 HIS 7 - HA TRP 16 poor 9 75 - 13 - 85=3, 1.8/78=3 HB3 PHE 41 - HA HIS 7 lone 6 96 - 6 - 6051/3.6=1 HB2 PHE 99 - HA TRP 16 lone 5 61 - 9 - 3795/3.0=1, ~434=1...(4) HB3 PHE 41 - HA TRP 16 lone 2 69 - 3 - 1160/3.6=2 HB2 ASN 68 - HA HIS 7 lone 1 59 - 2 - HB3 ASN 68 - HA HIS 7 lone 1 59 - 2 - HE3 LYS 58 - HA HIS 7 lone 1 59 - 2 - HE3 LYS 58 - HA TRP 16 lone 0 38 - 1 - HB2 ASN 68 - HA TRP 16 lone 0 38 - 1 - HB3 ASN 68 - HA TRP 16 lone 0 38 - 1 - Peak 77 from cnoeabs.peaks (8.47, 3.10, 30.75 ppm; 4.84 A): 1 out of 8 assignments used, quality = 1.00: * H HIS 7 + HB2 HIS 7 OK 100 100 - 100 - 4.0=100 H SER 9 - HB2 HIS 7 OK 18 71 - 25 - 4.6/6050=14, 84/1.8=5 H ASP 46 - HB2 HIS 7 poor 8 57 - 15 - 4.6/7422=11, 84/1.8=2 H THR 74 - HB2 HIS 7 lone 6 100 - 6 - 84/1.8=1, 7040/2249=1 H ASP 82 - HB2 HIS 7 lone 5 98 - 5 - 84/1.8=1 H ALA 22 - HB2 HIS 7 lone 4 96 - 5 - 84/1.8=1 H ASN 78 - HB2 HIS 7 lone 4 92 - 4 - 84/1.8=1 H LEU 55 - HB2 HIS 7 lone 3 77 - 4 - Peak 78 from cnoeabs.peaks (4.68, 3.10, 30.75 ppm; 3.19 A): 1 out of 7 assignments used, quality = 1.00: * HA HIS 7 + HB2 HIS 7 OK 100 100 - 100 - 3.0=100 HA TRP 16 - HB2 HIS 7 OK 12 82 - 15 - 85/1.8=3, 72=2...(6) HA LEU 12 - HB2 HIS 7 lone 6 100 - 6 - 85/1.8=2 HA ASN 108 - HB2 HIS 7 lone 5 100 - 5 - 85/1.8=1, 10820/4.0=1 HA ILE 90 - HB2 HIS 7 lone 2 100 - 2 - HA SER 105 - HB2 HIS 7 lone 2 98 - 2 - HA LEU 36 - HB2 HIS 7 lone 1 73 - 2 - Peak 79 from cnoeabs.peaks (3.10, 3.10, 30.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 7 + HB2 HIS 7 OK 100 100 - 100 Peak 80 from cnoeabs.peaks (3.04, 3.10, 30.75 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HB3 HIS 7 + HB2 HIS 7 OK 100 100 - 100 - 1.8=100 HB2 PHE 99 - HB2 HIS 7 OK 14 90 - 16 - 73/3.0=2, 2.7/10156=2...(6) HB3 PHE 41 - HB2 HIS 7 lone 4 96 - 4 - HB3 ASN 68 - HB2 HIS 7 lone 1 59 - 2 - HB2 ASN 68 - HB2 HIS 7 lone 1 59 - 2 - HE3 LYS 58 - HB2 HIS 7 lone 1 59 - 1 - Peak 83 from cnoeabs.peaks (8.07, 3.10, 30.75 ppm; 4.93 A): 1 out of 5 assignments used, quality = 1.00: * H THR 8 + HB2 HIS 7 OK 100 100 - 100 - 4.6=100 H ASN 87 - HB2 HIS 7 OK 19 88 - 21 - 7532=4, 3.6/3158=3...(9) H LYS 88 - HB2 HIS 7 OK 14 87 - 16 - 7552=4, 7549/4.6=3...(6) H LYS 52 - HB2 HIS 7 OK 13 91 - 14 - 6635/4.6=8, 8675/3.0=3 H GLN 50 - HB2 HIS 7 lone 8 91 - 9 - 6597/4.6=5, 8675/3.0=2 Peak 84 from cnoeabs.peaks (8.47, 3.04, 30.75 ppm; 4.99 A): 1 out of 8 assignments used, quality = 1.00: * H HIS 7 + HB3 HIS 7 OK 100 100 - 100 - 4.0=100 H SER 9 - HB3 HIS 7 OK 21 71 - 29 - 4.6/6051=19, 8676/3.0=5 H ASP 46 - HB3 HIS 7 poor 8 57 - 14 - 4.6/7422=9, 77/1.8=2 H THR 74 - HB3 HIS 7 lone 5 100 - 5 - 77/1.8=2 H ASP 82 - HB3 HIS 7 lone 5 98 - 5 - 77/1.8=2 H ALA 22 - HB3 HIS 7 lone 4 96 - 5 - 77/1.8=1 H ASN 78 - HB3 HIS 7 lone 4 92 - 4 - 77/1.8=1 H LEU 55 - HB3 HIS 7 lone 3 77 - 4 - Peak 85 from cnoeabs.peaks (4.68, 3.04, 30.75 ppm; 3.24 A): 1 out of 7 assignments used, quality = 1.00: * HA HIS 7 + HB3 HIS 7 OK 100 100 - 100 - 3.0=100 HA TRP 16 - HB3 HIS 7 OK 13 82 - 16 - 73=4, 78/1.8=3...(6) HA LEU 12 - HB3 HIS 7 lone 7 100 - 6 - 78/1.8=2 HA ASN 108 - HB3 HIS 7 lone 5 100 - 5 - 78/1.8=1, 10820/4.0=1 HA ILE 90 - HB3 HIS 7 lone 2 100 - 2 - HA SER 105 - HB3 HIS 7 lone 2 98 - 2 - HA LEU 36 - HB3 HIS 7 lone 2 73 - 2 - Peak 86 from cnoeabs.peaks (3.10, 3.04, 30.75 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HB2 HIS 7 + HB3 HIS 7 OK 100 100 - 100 - 1.8=100 HB3 PHE 99 - HB3 HIS 7 OK 13 97 - 14 - 3801=2, 72/3.0=2...(6) HB3 ASN 71 - HB3 HIS 7 OK 13 100 - 13 - ~3160=4, 1.8/3160=3, ~2259=2 HB2 TRP 16 - HB3 HIS 7 lone 4 75 - 6 - 3.0/85=1 HB3 ASN 87 - HB3 HIS 7 lone 3 100 - 3 - Peak 87 from cnoeabs.peaks (3.04, 3.04, 30.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 7 + HB3 HIS 7 OK 100 100 - 100 Peak 88 from cnoeabs.peaks (6.96, 3.04, 30.75 ppm; 3.78 A): 1 out of 10 assignments used, quality = 0.91: * HD2 HIS 7 + HB3 HIS 7 OK 91 100 - 91 - 4.0=86, 11223/1.8=25, 4.6/73=15 HZ PHE 99 - HB3 HIS 7 poor 10 88 - 11 - 11223/1.8=3, 3.8/10157=3...(5) QE PHE 41 - HB3 HIS 7 lone 9 98 - 9 - 11223/1.8=2, 2.2/5569=2...(4) H LEU 17 - HB3 HIS 7 poor 8 71 - 11 - 3.6/85=3, 11223/1.8=3...(5) HD22 ASN 108 - HB3 HIS 7 lone 4 100 - 4 - 11223/1.8=1 H ALA 57 - HB3 HIS 7 lone 3 88 - 3 - H ILE 61 - HB3 HIS 7 lone 2 95 - 3 - HE21 GLN 72 - HB3 HIS 7 lone 2 100 - 2 - HZ3 TRP 48 - HB3 HIS 7 lone 1 96 - 1 - HE22 GLN 19 - HB3 HIS 7 lone 1 93 - 1 - Peak 91 from cnoeabs.peaks (8.07, 4.59, 61.25 ppm; 4.35 A): 1 out of 5 assignments used, quality = 1.00: * H THR 8 + HA THR 8 OK 100 100 - 100 - 3.0=100 H LYS 52 - HA THR 8 OK 25 91 - 27 - 6635/3.0=9, 101/3.2=5...(6) H GLN 50 - HA THR 8 OK 17 91 - 18 - 6597/3.0=6, 101/3.2=4...(5) H LYS 88 - HA THR 8 OK 13 87 - 14 - 7549/3.0=4, 101/3.2=2...(7) H ASN 87 - HA THR 8 OK 12 88 - 13 - 7535/3.0=4, 96/3.0=2...(7) Peak 92 from cnoeabs.peaks (4.59, 4.59, 61.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 8 + HA THR 8 OK 100 100 - 100 Peak 93 from cnoeabs.peaks (4.08, 4.59, 61.25 ppm; 3.00 A): 1 out of 5 assignments used, quality = 0.99: * HB THR 8 + HA THR 8 OK 99 100 - 99 - 3.0=98, 2.1/102=22...(10) HA VAL 6 - HA THR 8 OK 18 95 - 19 - 103/3.2=4, 6055/3.0=4...(7) HA LYS 58 - HA THR 8 lone 4 85 - 5 - HA ASP 53 - HA THR 8 lone 4 92 - 4 - 6055/3.0=1 HA GLU 75 - HA THR 8 lone 1 77 - 2 - Peak 94 from cnoeabs.peaks (1.08, 4.59, 61.25 ppm; 2.79 A): 4 out of 6 assignments used, quality = 0.89: * QG2 THR 8 + HA THR 8 OK 83 100 - 83 - 3.2=65, 2.1/93=21...(11) HG12 ILE 11 + HA THR 8 OK 16 65 - 25 - 2.1/8687=4, 2.9/154=3...(9) HB2 LEU 51 + HA THR 8 OK 16 92 - 17 - 6056/3.0=3, 99/3.0=2...(6) HG LEU 51 + HA THR 8 OK 12 82 - 14 - 6056/3.0=2, ~1481=1...(5) HD3 LYS 98 - HA THR 8 lone 2 77 - 2 - HB VAL 14 - HA THR 8 lone 1 59 - 1 - Peak 95 from cnoeabs.peaks (8.51, 4.59, 61.25 ppm; 2.90 A): 3 out of 8 assignments used, quality = 0.76: * H SER 9 + HA THR 8 OK 68 100 - 68 - 3.6=54, 4.2/93=11...(7) H ILE 28 + HA THR 8 OK 13 98 - 13 - 105/3.2=5, 100/3.0=2 H HIS 7 + HA THR 8 OK 12 73 - 16 - ~6049=5, ~8675=4...(5) H THR 74 - HA THR 8 lone 3 73 - 4 - H GLU 56 - HA THR 8 lone 3 61 - 4 - 6060=1 H ASP 46 - HA THR 8 lone 2 100 - 2 - H ILE 67 - HA THR 8 lone 2 71 - 3 - H VAL 14 - HA THR 8 lone 1 63 - 2 - Peak 96 from cnoeabs.peaks (8.07, 4.08, 69.80 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.94: * H THR 8 + HB THR 8 OK 94 100 - 94 - 4.0=83, 3.0/93=28...(7) H LYS 52 - HB THR 8 OK 17 91 - 19 - 6635/4.0=6, 101/2.1=5...(5) H GLN 50 - HB THR 8 OK 11 91 - 12 - 101/2.1=4, 6597/4.0=4...(4) H LYS 88 - HB THR 8 lone 8 87 - 9 - 7549/4.0=3, 101/2.1=2...(4) H ASN 87 - HB THR 8 lone 6 88 - 7 - 7535/4.0=2, 91/3.0=2, 101/2.1=2 Peak 97 from cnoeabs.peaks (4.59, 4.08, 69.80 ppm; 2.92 A): 1 out of 5 assignments used, quality = 0.95: * HA THR 8 + HB THR 8 OK 95 100 - 95 - 3.0=90, 102/2.1=21...(10) HA ILE 11 - HB THR 8 OK 20 87 - 23 - 102/2.1=5, 3.2/8688=3...(8) HA ASN 71 - HB THR 8 lone 7 100 - 7 - 102/2.1=2, 6054/4.0=1 HA PHE 41 - HB THR 8 lone 3 92 - 3 - HB THR 37 - HB THR 8 lone 3 100 - 3 - Peak 98 from cnoeabs.peaks (4.08, 4.08, 69.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 8 + HB THR 8 OK 100 100 - 100 Peak 99 from cnoeabs.peaks (1.08, 4.08, 69.80 ppm; 2.48 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 8 + HB THR 8 OK 100 100 - 100 - 2.1=100 HG12 ILE 11 - HB THR 8 OK 11 65 - 17 - 94/3.0=2, 3.2/8688=2...(7) HB2 LEU 51 - HB THR 8 lone 8 92 - 9 - 94/3.0=2, 6056/4.0=2 HG LEU 51 - HB THR 8 lone 6 82 - 7 - 94/3.0=2, 6056/4.0=1 HD3 LYS 98 - HB THR 8 lone 1 77 - 1 - HB VAL 14 - HB THR 8 lone 0 59 - 1 - Peak 100 from cnoeabs.peaks (8.51, 4.08, 69.80 ppm; 3.73 A): 3 out of 8 assignments used, quality = 0.93: * H SER 9 + HB THR 8 OK 87 100 - 87 - 4.2=70, 95/3.0=23...(7) H HIS 7 + HB THR 8 OK 26 73 - 35 - 4.7/96=12, 6037=7...(8) H ILE 28 + HB THR 8 OK 24 98 - 24 - 105/2.1=10, 4.7/8695=5...(7) H GLU 56 - HB THR 8 poor 7 61 - 11 - 6061=2, 6062/2.1=1, 4.0/1718=1 H ILE 67 - HB THR 8 lone 4 71 - 6 - 105/2.1=1 H ASP 46 - HB THR 8 lone 4 100 - 4 - 105/2.1=1 H THR 74 - HB THR 8 lone 3 73 - 4 - 7040/3.0=1 H VAL 14 - HB THR 8 lone 2 63 - 3 - Peak 101 from cnoeabs.peaks (8.07, 1.08, 21.11 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.96: * H THR 8 + QG2 THR 8 OK 96 100 - 96 - 4.0=89, 3.0/102=26...(7) H LYS 52 - QG2 THR 8 OK 20 91 - 22 - 6635/4.0=6, 96/2.1=4...(5) H GLN 50 - QG2 THR 8 OK 17 91 - 19 - 6597/4.0=4, 96/2.1=3...(7) H LYS 88 - QG2 THR 8 poor 9 87 - 11 - 7549/4.0=3, 96/2.1=2...(5) H ASN 87 - QG2 THR 8 lone 7 88 - 7 - 7535/4.0=2, 91/3.2=2, 96/2.1=2 Peak 102 from cnoeabs.peaks (4.59, 1.08, 21.11 ppm; 2.91 A): 2 out of 5 assignments used, quality = 0.91: * HA THR 8 + QG2 THR 8 OK 88 100 - 88 - 3.2=75, 93/2.1=23...(12) HA ILE 11 + QG2 THR 8 OK 22 87 - 26 - 97/2.1=5, 3.0/8691=4...(9) HA ASN 71 - QG2 THR 8 lone 8 100 - 8 - 97/2.1=2, 6054/4.0=1 HB THR 37 - QG2 THR 8 lone 4 100 - 3 - HA PHE 41 - QG2 THR 8 lone 3 92 - 3 - Peak 103 from cnoeabs.peaks (4.08, 1.08, 21.11 ppm; 2.58 A): 1 out of 5 assignments used, quality = 1.00: * HB THR 8 + QG2 THR 8 OK 100 100 - 100 - 2.1=100 HA VAL 6 - QG2 THR 8 OK 20 95 - 22 - 3.2/8673=3, 3.2/8673=3...(10) HA LYS 58 - QG2 THR 8 lone 5 85 - 5 - HA ASP 53 - QG2 THR 8 lone 2 92 - 2 - HA GLU 75 - QG2 THR 8 lone 1 77 - 1 - Peak 104 from cnoeabs.peaks (1.08, 1.08, 21.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 8 + QG2 THR 8 OK 100 100 - 100 Peak 105 from cnoeabs.peaks (8.51, 1.08, 21.11 ppm; 3.31 A): 3 out of 8 assignments used, quality = 0.90: * H SER 9 + QG2 THR 8 OK 79 100 - 80 - 4.1=53, 95/3.2=18...(9) H ILE 28 + QG2 THR 8 OK 40 98 - 41 - 3.6/8686=11, 100/2.1=4...(14) H HIS 7 + QG2 THR 8 OK 21 73 - 28 - 4.7/101=9, 100/2.1=4...(8) H ILE 67 - QG2 THR 8 lone 6 71 - 8 - H ASP 46 - QG2 THR 8 lone 5 100 - 4 - H GLU 56 - QG2 THR 8 lone 5 61 - 7 - 6062=1, 100/2.1=1 H THR 74 - QG2 THR 8 lone 3 73 - 4 - H VAL 14 - QG2 THR 8 lone 3 63 - 4 - Peak 106 from cnoeabs.peaks (8.51, 4.47, 57.99 ppm; 3.43 A): 2 out of 32 assignments used, quality = 1.00: * H SER 9 + HA SER 9 OK 100 100 - 100 - 2.9=100 H ILE 28 + HA SER 9 OK 46 98 - 48 - 9035=9, 3.9/9031=8...(14) H ILE 28 - HA VAL 21 OK 18 64 - 28 - 3.9/9031=5, 6363/3.2=5...(8) H SER 9 - HA VAL 21 OK 16 68 - 23 - 6063=6, 4.6/6069=2...(9) H ILE 67 - HA SER 9 lone 6 71 - 9 - 6068/3.6=2 H GLU 56 - HA SER 9 lone 4 61 - 7 - 6063=1 H ILE 28 - HA SER 107 lone 4 95 - 4 - H SER 9 - HA SER 107 lone 4 98 - 4 - 6063=1 H ASP 46 - HA SER 9 lone 4 100 - 4 - 6068/3.6=1 H HIS 7 - HA SER 9 lone 4 73 - 5 - ~8676=1 H VAL 14 - HA SER 9 lone 3 63 - 4 - H ILE 28 - HA SER 4 lone 2 85 - 3 - H SER 9 - HA SER 4 lone 2 89 - 2 - H GLU 56 - HA VAL 21 lone 2 35 - 6 - 6715/3.5=1 H ASP 46 - HA VAL 21 lone 2 67 - 3 - H THR 74 - HA SER 9 lone 2 73 - 2 - H ILE 67 - HA VAL 21 lone 1 41 - 3 - H VAL 14 - HA VAL 21 lone 1 36 - 3 - 3.0/8703=1 H THR 74 - HA VAL 21 lone 1 43 - 2 - H HIS 7 - HA VAL 21 lone 1 43 - 2 - H ILE 67 - HA SER 107 lone 1 67 - 1 - H ASP 46 - HA SER 107 lone 1 97 - 1 - H ASP 46 - HA SER 4 lone 1 88 - 1 - H HIS 7 - HA SER 107 lone 1 69 - 1 - H ILE 67 - HA SER 4 lone 1 58 - 1 - H GLU 56 - HA SER 107 lone 1 57 - 1 - H HIS 7 - HA SER 4 lone 0 60 - 1 - H VAL 14 - HA SER 107 lone 0 59 - 1 - H THR 74 - HA SER 107 lone 0 69 - 1 - H GLU 56 - HA SER 4 lone 0 49 - 1 - H VAL 14 - HA SER 4 lone 0 51 - 1 - H THR 74 - HA SER 4 lone 0 60 - 0 - Peak 107 from cnoeabs.peaks (4.47, 4.47, 57.99 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA SER 9 + HA SER 9 OK 100 100 - 100 HA SER 107 + HA SER 107 OK 95 95 - 100 HA SER 4 + HA SER 4 OK 75 75 - 100 HA VAL 21 + HA VAL 21 OK 54 54 - 100 Peak 108 from cnoeabs.peaks (3.65, 4.47, 57.99 ppm; 2.74 A): 2 out of 32 assignments used, quality = 0.97: * HB2 SER 9 + HA SER 9 OK 84 100 - 84 - 3.0=74, 1.8/117=11...(10) HB3 SER 9 + HA SER 9 OK 84 100 - 84 - 3.0=74, 1.8/117=11...(10) HB2 SER 9 - HA VAL 21 OK 11 68 - 16 - 117=3, 1.8/117=2...(5) HB3 SER 9 - HA VAL 21 OK 11 68 - 16 - 117=3, 1.8/117=2...(5) HD3 PRO 100 - HA SER 9 lone 9 91 - 10 - HB3 PHE 79 - HA VAL 21 lone 4 57 - 8 - ~10838=2, ~10837=1...(5) HB3 PHE 79 - HA SER 9 lone 4 92 - 4 - 2511/3.6=1 HB3 SER 34 - HA SER 9 lone 4 100 - 4 - HB2 SER 9 - HA SER 107 lone 2 98 - 2 - HB3 SER 9 - HA SER 107 lone 2 98 - 2 - HA GLU 63 - HA SER 9 lone 2 82 - 3 - HD3 PRO 100 - HA VAL 21 lone 2 56 - 4 - ~11272=2, ~11271=1 HA2 GLY 30 - HA SER 9 lone 1 70 - 2 - HB2 SER 9 - HA SER 4 lone 1 89 - 1 - HB3 SER 9 - HA SER 4 lone 1 89 - 1 - HB3 SER 34 - HA VAL 21 lone 1 67 - 2 - HA GLU 63 - HA VAL 21 lone 1 49 - 2 - HA2 GLY 97 - HA SER 9 lone 1 93 - 1 - HD3 PRO 100 - HA SER 107 lone 1 86 - 1 - HD3 PRO 100 - HA SER 4 lone 1 76 - 1 - HB3 PHE 79 - HA SER 107 lone 0 88 - 0 - HA2 GLY 30 - HA VAL 21 lone 0 40 - 1 - HA2 GLY 97 - HA VAL 21 lone 0 58 - 1 - HB3 SER 34 - HA SER 107 lone 0 97 - 0 - HB3 PHE 79 - HA SER 4 lone 0 77 - 0 - HA GLU 63 - HA SER 107 lone 0 78 - 0 - HA2 GLY 97 - HA SER 107 lone 0 89 - 0 - HB3 SER 34 - HA SER 4 lone 0 88 - 0 - HA2 GLY 30 - HA SER 107 lone 0 65 - 0 - HA2 GLY 97 - HA SER 4 lone 0 79 - 0 - HA GLU 63 - HA SER 4 lone 0 68 - 0 - HA2 GLY 30 - HA SER 4 lone 0 56 - 0 - Peak 109 from cnoeabs.peaks (3.65, 4.47, 57.99 ppm; 2.74 A): 2 out of 36 assignments used, quality = 0.97: * HB3 SER 9 + HA SER 9 OK 84 100 - 84 - 3.0=74, 1.8/117=11...(10) HB2 SER 9 + HA SER 9 OK 84 100 - 84 - 3.0=74, 1.8/117=11...(10) HB3 SER 9 - HA VAL 21 OK 11 68 - 16 - 117=3, 1.8/117=2...(5) HB2 SER 9 - HA VAL 21 OK 11 68 - 16 - 117=3, 1.8/117=2...(5) HD3 PRO 100 - HA SER 9 lone 8 88 - 10 - HB3 PHE 79 - HA VAL 21 lone 5 59 - 8 - ~10838=2, ~10837=1...(5) HB3 PHE 79 - HA SER 9 lone 4 94 - 4 - 2511/3.6=1 HB3 SER 34 - HA SER 9 lone 4 100 - 4 - HA GLU 63 - HA SER 9 lone 2 85 - 3 - HB3 SER 9 - HA SER 107 lone 2 98 - 2 - HB2 SER 9 - HA SER 107 lone 2 98 - 2 - HD3 PRO 100 - HA VAL 21 lone 2 54 - 4 - ~11272=2, ~11271=1 HB3 SER 9 - HA SER 4 lone 1 89 - 1 - HA2 GLY 30 - HA SER 9 lone 1 65 - 2 - HB2 SER 9 - HA SER 4 lone 1 89 - 1 - HB3 SER 34 - HA VAL 21 lone 1 68 - 2 - HA GLU 63 - HA VAL 21 lone 1 51 - 2 - HA LEU 83 - HA SER 9 lone 1 61 - 1 - HA2 GLY 97 - HA SER 9 lone 1 95 - 1 - HD3 PRO 100 - HA SER 107 lone 1 84 - 1 - HD3 PRO 100 - HA SER 4 lone 1 74 - 1 - HB3 PHE 79 - HA SER 107 lone 0 90 - 0 - HA2 GLY 97 - HA VAL 21 lone 0 60 - 1 - HB3 SER 34 - HA SER 107 lone 0 98 - 0 - HA2 GLY 30 - HA VAL 21 lone 0 37 - 1 - HA GLU 63 - HA SER 107 lone 0 81 - 0 - HB3 PHE 79 - HA SER 4 lone 0 80 - 0 - HA2 GLY 97 - HA SER 107 lone 0 91 - 0 - HA LEU 83 - HA VAL 21 lone 0 35 - 1 - HB3 SER 34 - HA SER 4 lone 0 89 - 0 - HA LEU 83 - HA SER 107 lone 0 57 - 0 - HA2 GLY 97 - HA SER 4 lone 0 81 - 0 - HA2 GLY 30 - HA SER 107 lone 0 61 - 0 - HA GLU 63 - HA SER 4 lone 0 71 - 0 - HA LEU 83 - HA SER 4 lone 0 49 - 1 - HA2 GLY 30 - HA SER 4 lone 0 53 - 0 - Peak 110 from cnoeabs.peaks (8.17, 4.47, 57.99 ppm; 2.96 A): 3 out of 28 assignments used, quality = 0.82: * H PHE 10 + HA SER 9 OK 74 100 - 74 - 3.6=57, 6070/3.0=9...(11) H VAL 29 + HA SER 9 OK 24 91 - 27 - 4.5/9031=5, 6066/2.9=4...(9) H PHE 10 + HA VAL 21 OK 11 68 - 16 - 6069=6, 8043/3.2=2...(5) H VAL 29 - HA VAL 21 poor 9 56 - 15 - 6372/3.2=4, 4.5/9031=3...(6) H LEU 70 - HA SER 9 lone 8 100 - 9 - 6066/2.9=2 H PHE 79 - HA SER 9 lone 5 97 - 5 - 7146/3.0=1, 7146/3.0=1 H PHE 10 - HA SER 107 lone 4 98 - 4 - 6069=2 H VAL 6 - HA SER 9 lone 4 73 - 5 - H LEU 70 - HA SER 107 lone 2 98 - 2 - H PHE 10 - HA SER 4 lone 2 89 - 3 - 6069=1 H PHE 79 - HA VAL 21 lone 2 63 - 3 - ~10988=1 H VAL 29 - HA SER 107 lone 2 86 - 2 - H LEU 70 - HA VAL 21 lone 2 68 - 3 - HE3 TRP 42 - HA SER 9 lone 2 99 - 2 - H LEU 70 - HA SER 4 lone 1 89 - 1 - H VAL 29 - HA SER 4 lone 1 76 - 1 - HE3 TRP 42 - HA VAL 21 lone 1 65 - 1 - H PHE 79 - HA SER 107 lone 0 93 - 0 - H VAL 6 - HA VAL 21 lone 0 43 - 1 - H VAL 6 - HA SER 107 lone 0 69 - 1 - H PHE 79 - HA SER 4 lone 0 84 - 0 - HE3 TRP 42 - HA SER 107 lone 0 96 - 0 - H VAL 6 - HA SER 4 lone 0 60 - 1 - HE3 TRP 42 - HA SER 4 lone 0 87 - 0 - H HIS 111 - HA SER 9 lone 0 59 - 0 - H HIS 111 - HA SER 107 lone 0 55 - 0 - H HIS 111 - HA SER 4 lone 0 47 - 0 - H HIS 111 - HA VAL 21 lone 0 33 - 0 - Peak 111 from cnoeabs.peaks (8.51, 3.65, 64.29 ppm; 3.33 A): 4 out of 16 assignments used, quality = 0.99: * H SER 9 + HB2 SER 9 OK 80 100 - 80 - 4.0=58, 6064/1.8=14...(11) H SER 9 + HB3 SER 9 OK 80 100 - 80 - 4.0=58, 6064/1.8=14...(11) H ILE 28 + HB2 SER 9 OK 46 98 - 47 - 9049=7, 9035/3.0=7...(13) H ILE 28 + HB3 SER 9 OK 46 98 - 47 - 9049=7, 9035/3.0=7...(13) H ILE 67 - HB3 SER 9 poor 7 71 - 10 - 6068/4.3=1, 5.0/9750=1 H ILE 67 - HB2 SER 9 lone 7 71 - 10 - 6068/4.3=1, 5.0/9750=1 H GLU 56 - HB3 SER 9 lone 4 61 - 6 - H GLU 56 - HB2 SER 9 lone 4 61 - 6 - H ASP 46 - HB3 SER 9 lone 3 100 - 3 - H ASP 46 - HB2 SER 9 lone 3 100 - 3 - H VAL 14 - HB3 SER 9 lone 3 63 - 4 - H VAL 14 - HB2 SER 9 lone 3 63 - 4 - H THR 74 - HB3 SER 9 lone 2 73 - 3 - H THR 74 - HB2 SER 9 lone 2 73 - 3 - H HIS 7 - HB3 SER 9 lone 1 73 - 2 - H HIS 7 - HB2 SER 9 lone 1 73 - 2 - Peak 112 from cnoeabs.peaks (4.47, 3.65, 64.29 ppm; 2.75 A): 2 out of 18 assignments used, quality = 0.98: * HA SER 9 + HB2 SER 9 OK 85 100 - 85 - 3.0=75, 108/1.8=12...(10) HA SER 9 + HB3 SER 9 OK 85 100 - 85 - 3.0=75, 108/1.8=12...(10) HA VAL 21 - HB2 SER 9 OK 14 88 - 15 - 108=2, 108/1.8=2...(5) HA VAL 21 - HB3 SER 9 OK 13 88 - 15 - 108=2, 108/1.8=2...(5) HA PRO 100 - HB2 SER 9 poor 9 75 - 13 - 2.3/2810=2, ~2810=2...(5) HA PRO 100 - HB3 SER 9 poor 9 75 - 12 - 2.3/2810=2, ~2810=2...(5) HA2 GLY 32 - HB2 SER 9 lone 7 94 - 8 - 3.0/8209=2, ~8209=1 HA2 GLY 32 - HB3 SER 9 lone 7 94 - 8 - 3.0/8209=2, ~8209=1 HA SER 107 - HB2 SER 9 lone 2 98 - 2 - HA SER 107 - HB3 SER 9 lone 2 98 - 2 - HA SER 4 - HB2 SER 9 lone 1 90 - 1 - HA SER 4 - HB3 SER 9 lone 1 89 - 1 - HA LYS 88 - HB3 SER 9 lone 1 79 - 2 - HA LYS 88 - HB2 SER 9 lone 1 79 - 1 - HA GLN 19 - HB2 SER 9 lone 1 82 - 1 - HA GLN 19 - HB3 SER 9 lone 1 82 - 1 - HA GLN 89 - HB2 SER 9 lone 1 70 - 1 - HA GLN 89 - HB3 SER 9 lone 1 69 - 1 - Peak 113 from cnoeabs.peaks (3.65, 3.65, 64.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 9 + HB2 SER 9 OK 100 100 - 100 HB3 SER 9 + HB3 SER 9 OK 100 100 - 100 Peak 114 from cnoeabs.peaks (3.65, 3.65, 64.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 9 + HB3 SER 9 OK 100 100 - 100 HB2 SER 9 + HB2 SER 9 OK 100 100 - 100 Reference assignment not found: HB3 SER 9 - HB2 SER 9 Peak 115 from cnoeabs.peaks (8.17, 3.65, 64.29 ppm; 3.22 A): 3 out of 14 assignments used, quality = 0.94: * H PHE 10 + HB2 SER 9 OK 72 100 - 72 - 4.3=41, 6069/3.0=20...(11) H PHE 10 + HB3 SER 9 OK 72 100 - 72 - 4.3=41, 6069/3.0=20...(11) H VAL 29 + HB2 SER 9 OK 31 91 - 34 - 4.5/8171=5, 110/3.0=4...(12) H VAL 29 - HB3 SER 9 OK 31 91 - 34 - 4.5/8171=5, 110/3.0=4...(12) H PHE 79 - HB3 SER 9 lone 9 97 - 9 - 7146=2, 7146/1.8=2 H PHE 79 - HB2 SER 9 lone 9 97 - 9 - 7146=2, 7146/1.8=2 H LEU 70 - HB3 SER 9 lone 9 100 - 9 - 6066/4.0=1, 110/3.0=1 H LEU 70 - HB2 SER 9 lone 9 100 - 9 - 6066/4.0=1, 110/3.0=1 H VAL 6 - HB2 SER 9 lone 2 73 - 3 - H VAL 6 - HB3 SER 9 lone 2 73 - 3 - HE3 TRP 42 - HB3 SER 9 lone 2 99 - 2 - HE3 TRP 42 - HB2 SER 9 lone 2 99 - 2 - H HIS 111 - HB2 SER 9 lone 0 59 - 0 - H HIS 111 - HB3 SER 9 lone 0 59 - 0 - Peak 116 from cnoeabs.peaks (8.51, 3.65, 64.29 ppm; 3.26 A): 3 out of 16 assignments used, quality = 0.97: * H SER 9 + HB3 SER 9 OK 78 100 - 78 - 4.0=55, 6064/1.8=14...(10) H SER 9 + HB2 SER 9 OK 78 100 - 78 - 4.0=55, 6064/1.8=14...(10) H ILE 28 + HB3 SER 9 OK 44 98 - 45 - 9049=7, 9035/3.0=7...(13) H ILE 28 - HB2 SER 9 OK 44 98 - 45 - 9049=7, 9035/3.0=7...(13) H ILE 67 - HB3 SER 9 lone 7 71 - 10 - 6068/4.3=1, 5.0/9750=1 H ILE 67 - HB2 SER 9 lone 7 71 - 10 - 6068/4.3=1, 5.0/9750=1 H GLU 56 - HB3 SER 9 lone 4 61 - 6 - H GLU 56 - HB2 SER 9 lone 4 61 - 6 - H ASP 46 - HB3 SER 9 lone 3 100 - 3 - H ASP 46 - HB2 SER 9 lone 3 100 - 3 - H VAL 14 - HB3 SER 9 lone 2 63 - 4 - H VAL 14 - HB2 SER 9 lone 2 63 - 4 - H THR 74 - HB3 SER 9 lone 2 73 - 3 - H THR 74 - HB2 SER 9 lone 2 73 - 2 - H HIS 7 - HB3 SER 9 lone 1 73 - 2 - H HIS 7 - HB2 SER 9 lone 1 73 - 2 - Peak 117 from cnoeabs.peaks (4.47, 3.65, 64.29 ppm; 2.74 A): 2 out of 18 assignments used, quality = 0.97: * HA SER 9 + HB3 SER 9 OK 84 100 - 84 - 3.0=74, 108/1.8=12...(10) HA SER 9 + HB2 SER 9 OK 84 100 - 84 - 3.0=74, 108/1.8=12...(10) HA VAL 21 - HB3 SER 9 OK 13 88 - 15 - 108=2, 108/1.8=1...(5) HA VAL 21 - HB2 SER 9 OK 13 88 - 15 - 108=2, 108/1.8=1...(5) HA PRO 100 - HB2 SER 9 poor 9 75 - 12 - 2.3/2810=2, ~2810=2...(5) HA PRO 100 - HB3 SER 9 poor 9 75 - 12 - 2.3/2810=2, ~2810=2...(5) HA2 GLY 32 - HB3 SER 9 lone 7 94 - 8 - 3.0/8209=2, ~8209=1 HA2 GLY 32 - HB2 SER 9 lone 7 94 - 8 - 3.0/8209=2, ~8209=1 HA SER 107 - HB3 SER 9 lone 2 98 - 2 - HA SER 107 - HB2 SER 9 lone 2 98 - 2 - HA SER 4 - HB3 SER 9 lone 1 90 - 1 - HA SER 4 - HB2 SER 9 lone 1 89 - 1 - HA LYS 88 - HB3 SER 9 lone 1 79 - 1 - HA LYS 88 - HB2 SER 9 lone 1 79 - 1 - HA GLN 19 - HB2 SER 9 lone 1 82 - 1 - HA GLN 19 - HB3 SER 9 lone 1 82 - 1 - HA GLN 89 - HB2 SER 9 lone 1 69 - 1 - HA GLN 89 - HB3 SER 9 lone 1 70 - 1 - Peak 118 from cnoeabs.peaks (3.65, 3.65, 64.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 9 + HB3 SER 9 OK 100 100 - 100 HB2 SER 9 + HB2 SER 9 OK 100 100 - 100 Reference assignment not found: HB2 SER 9 - HB3 SER 9 Peak 119 from cnoeabs.peaks (3.65, 3.65, 64.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 9 + HB3 SER 9 OK 100 100 - 100 HB2 SER 9 + HB2 SER 9 OK 100 100 - 100 Peak 120 from cnoeabs.peaks (8.17, 3.65, 64.29 ppm; 3.21 A): 3 out of 14 assignments used, quality = 0.94: * H PHE 10 + HB3 SER 9 OK 71 100 - 71 - 4.3=40, 6069/3.0=20...(11) H PHE 10 + HB2 SER 9 OK 71 100 - 71 - 4.3=40, 6069/3.0=20...(11) H VAL 29 + HB3 SER 9 OK 31 91 - 34 - 4.5/8171=5, 110/3.0=4...(12) H VAL 29 - HB2 SER 9 OK 31 91 - 34 - 4.5/8171=5, 110/3.0=4...(12) H PHE 79 - HB3 SER 9 lone 9 97 - 9 - 7146=2, 7146/1.8=2 H PHE 79 - HB2 SER 9 lone 9 97 - 9 - 7146=2, 7146/1.8=2 H LEU 70 - HB3 SER 9 lone 9 100 - 9 - 110/3.0=1, 6066/4.0=1 H LEU 70 - HB2 SER 9 lone 9 100 - 9 - 110/3.0=1, 6066/4.0=1 H VAL 6 - HB3 SER 9 lone 2 73 - 3 - H VAL 6 - HB2 SER 9 lone 2 73 - 3 - HE3 TRP 42 - HB3 SER 9 lone 2 99 - 2 - HE3 TRP 42 - HB2 SER 9 lone 2 99 - 2 - H HIS 111 - HB3 SER 9 lone 0 59 - 0 - H HIS 111 - HB2 SER 9 lone 0 59 - 0 - Peak 121 from cnoeabs.peaks (8.17, 5.32, 56.62 ppm; 3.99 A): 2 out of 7 assignments used, quality = 1.00: * H PHE 10 + HA PHE 10 OK 100 100 - 100 - 3.0=100 H LEU 70 + HA PHE 10 OK 56 100 - 56 - 4.2/9803=19, 4.2/9802=12...(14) H VAL 29 - HA PHE 10 OK 43 91 - 48 - 4.7/8176=12, 4.5/9034=10...(16) H PHE 79 - HA PHE 10 OK 13 97 - 13 - 7140/3.0=2, 137/3.0=2...(6) HE3 TRP 42 - HA PHE 10 lone 10 99 - 10 - 10282/3.7=1 H VAL 6 - HA PHE 10 lone 4 73 - 5 - H HIS 111 - HA PHE 10 lone 1 59 - 1 - Peak 122 from cnoeabs.peaks (5.32, 5.32, 56.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 10 + HA PHE 10 OK 100 100 - 100 Peak 123 from cnoeabs.peaks (2.82, 5.32, 56.62 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PHE 10 + HA PHE 10 OK 100 100 - 100 - 3.0=100 HE3 LYS 52 - HA PHE 10 OK 38 95 - 40 - 130=7, 6073/3.0=4...(16) HE3 LYS 84 - HA PHE 10 OK 28 88 - 32 - 130=5, 1.8/124=3...(8) HB2 ASN 78 - HA PHE 10 OK 13 87 - 15 - 6073/3.0=2, ~9989=2...(7) HD2 ARG 66 - HA PHE 10 OK 13 84 - 15 - 6073/3.0=2, 2.8/8713=2...(6) HB3 ASN 108 - HA PHE 10 lone 6 99 - 6 - HB2 TRP 48 - HA PHE 10 lone 4 63 - 6 - Peak 124 from cnoeabs.peaks (2.66, 5.32, 56.62 ppm; 3.71 A): 1 out of 8 assignments used, quality = 1.00: * HB3 PHE 10 + HA PHE 10 OK 100 100 - 100 - 3.0=100 HB2 PHE 40 - HA PHE 10 OK 35 100 - 35 - 3.0/8045=6, 6083/3.6=4...(13) HB3 ASP 65 - HA PHE 10 OK 24 100 - 24 - 138=4, 6074/3.0=3...(10) HE2 LYS 84 - HA PHE 10 OK 20 65 - 31 - 1.8/123=5, 138=4...(10) HG3 GLN 72 - HA PHE 10 OK 20 84 - 24 - 9889/3.6=4, 6074/3.0=3...(9) HB3 GLN 81 - HA PHE 10 OK 11 77 - 14 - 5510/3.7=2, 6074/3.0=1...(6) HB2 ASP 82 - HA PHE 10 lone 5 93 - 5 - HB2 ASN 87 - HA PHE 10 lone 1 73 - 2 - Peak 125 from cnoeabs.peaks (7.04, 5.32, 56.62 ppm; 3.73 A): 1 out of 8 assignments used, quality = 1.00: * QD PHE 10 + HA PHE 10 OK 100 100 - 100 - 3.7=100 HE22 GLN 72 - HA PHE 10 OK 23 96 - 24 - 7019/3.0=4, 6075/3.0=3...(8) QE PHE 40 - HA PHE 10 OK 23 92 - 25 - 6084/3.6=3, 4.4/124=3...(8) QE PHE 99 - HA PHE 10 OK 19 100 - 19 - 6075/3.0=4, 141/3.0=2...(6) HD21 ASN 68 - HA PHE 10 OK 18 99 - 18 - 6075/3.0=4, 9771/3.0=3...(6) HE21 GLN 81 - HA PHE 10 OK 11 92 - 12 - 6075/3.0=2, 141/3.0=1...(6) HH2 TRP 48 - HA PHE 10 poor 8 75 - 11 - 6075/3.0=1, 9334/3.0=1 H LYS 58 - HA PHE 10 poor 8 67 - 11 - 8238/9161=1, 8241/9159=1 Peak 128 from cnoeabs.peaks (8.97, 5.32, 56.62 ppm; 3.07 A): 3 out of 4 assignments used, quality = 0.91: * H ILE 11 + HA PHE 10 OK 85 100 - 85 - 3.6=64, 6082/3.0=11...(16) H ASP 26 + HA PHE 10 OK 28 73 - 38 - 6316=7, 4.7/6322=5...(14) H ASN 71 + HA PHE 10 OK 17 81 - 21 - 6959/3.0=4, 4.6/121=3...(8) H GLY 30 - HA PHE 10 poor 8 75 - 11 - 6078/3.0=2, 4.6/121=2 Peak 129 from cnoeabs.peaks (8.17, 2.82, 41.66 ppm; 4.37 A): 2 out of 21 assignments used, quality = 1.00: * H PHE 10 + HB2 PHE 10 OK 100 100 - 100 - 4.0=100 H LEU 70 + HB2 PHE 10 OK 48 100 - 48 - 4.2/8453=12, 4.2/9806=9...(9) H LEU 70 - HE3 LYS 52 OK 37 91 - 41 - 4.4/9418=8, 4.4/9419=6...(10) H PHE 10 - HE3 LYS 52 OK 33 91 - 37 - 6073=7, 3.0/123=7...(10) H VAL 29 - HB2 PHE 10 OK 23 91 - 25 - 121/3.0=7, 6080/4.6=5...(6) H PHE 10 - HE3 LYS 84 OK 22 78 - 28 - 3.0/123=5, 6073=5...(9) H PHE 79 - HB2 PHE 10 OK 20 97 - 20 - 7140=3, 3.6/2472=3...(8) H VAL 29 - HE3 LYS 52 OK 12 78 - 16 - 6371/3.8=4, 6370/3.0=4...(4) H LEU 70 - HE3 LYS 84 OK 11 78 - 14 - 4.2/8453=3, 4.2/9806=3 HE3 TRP 42 - HB2 PHE 10 lone 10 99 - 10 - 10282/2.5=2, 121/3.0=2 HE3 TRP 42 - HE3 LYS 52 lone 7 89 - 8 - 4.2/1584=1, 4.2/1584=1 H PHE 79 - HE3 LYS 52 lone 5 86 - 5 - H PHE 79 - HE3 LYS 84 lone 4 72 - 6 - 7147/7.0=1 H VAL 6 - HB2 PHE 10 lone 3 73 - 4 - H VAL 29 - HE3 LYS 84 lone 3 65 - 4 - HE3 TRP 42 - HE3 LYS 84 lone 2 75 - 3 - H VAL 6 - HE3 LYS 52 lone 1 61 - 2 - H VAL 6 - HE3 LYS 84 lone 1 50 - 2 - H HIS 111 - HB2 PHE 10 lone 1 59 - 1 - H HIS 111 - HE3 LYS 52 lone 1 49 - 1 - H HIS 111 - HE3 LYS 84 lone 0 39 - 1 - Peak 130 from cnoeabs.peaks (5.32, 2.82, 41.66 ppm; 3.91 A): 2 out of 6 assignments used, quality = 1.00: * HA PHE 10 + HB2 PHE 10 OK 100 100 - 100 - 3.0=100 HA ASP 26 + HB2 PHE 10 OK 47 100 - 47 - 138/1.8=9, 5508/2.5=9...(13) HA PHE 10 - HE3 LYS 52 OK 42 91 - 46 - 123=9, 3.0/6073=5...(18) HA PHE 10 - HE3 LYS 84 OK 29 78 - 37 - 123=7, 124/1.8=4...(13) HA ASP 26 - HE3 LYS 52 lone 7 90 - 8 - HA ASP 26 - HE3 LYS 84 lone 4 77 - 5 - Peak 131 from cnoeabs.peaks (2.82, 2.82, 41.66 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 10 + HB2 PHE 10 OK 100 100 - 100 HE3 LYS 52 + HE3 LYS 52 OK 83 83 - 100 HE3 LYS 84 + HE3 LYS 84 OK 63 63 - 100 Peak 132 from cnoeabs.peaks (2.66, 2.82, 41.66 ppm; 2.70 A): 1 out of 24 assignments used, quality = 1.00: * HB3 PHE 10 + HB2 PHE 10 OK 100 100 - 100 - 1.8=100 HE2 LYS 84 - HE3 LYS 84 OK 44 44 - 100 - 1.8=100 HB3 PHE 10 - HE3 LYS 52 OK 22 91 - 24 - 3.0/123=3, 2.5/5509=2...(11) HB2 PHE 40 - HB2 PHE 10 OK 21 100 - 21 - 124/3.0=2, ~1134=2...(12) HB3 ASP 65 - HB2 PHE 10 OK 16 100 - 17 - ~10466=2, 5510/2.5=2...(10) HG3 GLN 72 - HB2 PHE 10 OK 12 84 - 14 - 2319/2.5=2, 9889/4.6=2...(5) HB3 PHE 10 - HE3 LYS 84 OK 11 78 - 14 - 3.0/123=2, 2.5/5509=1 HE2 LYS 84 - HB2 PHE 10 OK 10 65 - 16 - 124/3.0=1, ~123=1, ~5509=1 HB3 GLN 81 - HB2 PHE 10 poor 8 77 - 10 - 5510/2.5=1, ~10636=1 HE2 LYS 84 - HE3 LYS 52 poor 8 54 - 14 - ~1591=1, ~1581=1...(4) HB2 ASP 82 - HE3 LYS 84 lone 3 67 - 5 - HB2 PHE 40 - HE3 LYS 52 lone 3 91 - 3 - HB2 ASP 82 - HB2 PHE 10 lone 3 93 - 3 - HB2 PHE 40 - HE3 LYS 84 lone 3 78 - 3 - HB2 ASN 87 - HE3 LYS 84 lone 2 50 - 5 - ~3372=1 HB3 ASP 65 - HE3 LYS 52 lone 2 90 - 3 - HG3 GLN 72 - HE3 LYS 52 lone 2 71 - 3 - HB2 ASP 82 - HE3 LYS 52 lone 1 81 - 2 - HB3 GLN 81 - HE3 LYS 52 lone 1 65 - 2 - HB3 ASP 65 - HE3 LYS 84 lone 1 77 - 1 - HB3 GLN 81 - HE3 LYS 84 lone 1 53 - 2 - HB2 ASN 87 - HB2 PHE 10 lone 1 73 - 1 - HG3 GLN 72 - HE3 LYS 84 lone 1 59 - 1 - HB2 ASN 87 - HE3 LYS 52 lone 1 61 - 1 - Peak 133 from cnoeabs.peaks (7.04, 2.82, 41.66 ppm; 3.63 A): 1 out of 24 assignments used, quality = 1.00: * QD PHE 10 + HB2 PHE 10 OK 100 100 - 100 - 2.5=100 QD PHE 10 - HE3 LYS 52 OK 41 91 - 46 - 5509=5, ~11139=4...(19) HH2 TRP 48 - HE3 LYS 52 OK 36 63 - 57 - 9333/3.0=7, 2.4/9444=6...(21) QE PHE 99 - HE3 LYS 52 OK 25 91 - 28 - 9429/3.0=3, 2.2/9444=2...(14) QE PHE 99 - HB2 PHE 10 OK 24 100 - 24 - 141/1.8=3, 5514/4.4=3...(11) QD PHE 10 - HE3 LYS 84 OK 23 78 - 30 - 5509=3, 3.7/123=3...(9) HE22 GLN 72 - HB2 PHE 10 OK 22 96 - 23 - 7019/1.8=5, ~7011=3...(10) QE PHE 40 - HB2 PHE 10 OK 22 92 - 24 - ~5556=3, ~5556=3...(11) HD21 ASN 68 - HB2 PHE 10 OK 17 99 - 17 - 9771/1.8=3, 6075/4.0=3...(7) HE22 GLN 72 - HE3 LYS 52 OK 13 85 - 16 - ~9435=2, ~9440=2...(8) HE21 GLN 81 - HB2 PHE 10 OK 13 92 - 14 - ~10969=2, 5514/4.4=2...(8) HH2 TRP 48 - HB2 PHE 10 OK 12 75 - 16 - 2.4/9444=1, 141/1.8=1...(6) HD21 ASN 68 - HE3 LYS 52 poor 10 89 - 11 - 9770/4.7=2, 9772/3.8=2 HH2 TRP 48 - HE3 LYS 84 poor 8 51 - 15 - 2.4/9444=2, 9334=1...(5) QE PHE 40 - HE3 LYS 52 lone 7 80 - 9 - 9429/3.0=1 H LYS 58 - HB2 PHE 10 lone 6 67 - 9 - 5514/4.4=2, ~1749=1 HD21 ASN 68 - HE3 LYS 84 lone 5 76 - 6 - QE PHE 99 - HE3 LYS 84 lone 3 78 - 4 - HE21 GLN 81 - HE3 LYS 52 lone 3 80 - 4 - HE21 GLN 81 - HE3 LYS 84 lone 3 66 - 4 - QE PHE 40 - HE3 LYS 84 lone 3 66 - 4 - HE22 GLN 72 - HE3 LYS 84 lone 2 71 - 3 - H LYS 58 - HE3 LYS 52 lone 2 56 - 3 - H LYS 58 - HE3 LYS 84 lone 2 45 - 4 - Peak 136 from cnoeabs.peaks (8.97, 2.82, 41.66 ppm; 4.21 A): 2 out of 12 assignments used, quality = 0.95: * H ILE 11 + HB2 PHE 10 OK 92 100 - 92 - 4.6=78, 6081/3.0=27...(10) H ASP 26 + HB2 PHE 10 OK 36 73 - 49 - 4.1/8154=12, 6316/3.0=9...(10) H ILE 11 - HE3 LYS 52 OK 29 91 - 32 - 6082=8, 3.6/123=6...(9) H ASN 71 - HB2 PHE 10 OK 25 81 - 31 - 6078/4.0=6, 9850/1.8=5...(8) H ASN 71 - HE3 LYS 52 OK 20 68 - 29 - 4.9/9418=7, 4.9/9419=5...(9) H ILE 11 - HE3 LYS 84 OK 17 78 - 22 - 6082=5, 3.6/123=4...(6) H GLY 30 - HB2 PHE 10 OK 11 75 - 14 - 6078/4.0=3, 128/3.0=2...(5) H ASP 26 - HE3 LYS 52 poor 7 61 - 11 - 4.1/8154=4, 8982/3.0=1 H ASN 71 - HE3 LYS 84 lone 5 56 - 8 - 4.9/9418=2 H ASP 26 - HE3 LYS 84 lone 3 50 - 6 - 4.1/8154=2 H GLY 30 - HE3 LYS 52 lone 3 63 - 4 - H GLY 30 - HE3 LYS 84 lone 1 51 - 2 - Peak 137 from cnoeabs.peaks (8.17, 2.66, 41.66 ppm; 3.98 A): 1 out of 21 assignments used, quality = 0.99: * H PHE 10 + HB3 PHE 10 OK 99 100 - 99 - 4.0=97, 6073/1.8=25...(8) H LEU 70 - HB3 PHE 10 OK 41 100 - 41 - 4.2/8452=11, 4.2/9807=7...(8) H VAL 29 - HB3 PHE 10 OK 20 91 - 22 - 121/3.0=6, 6080/4.6=4...(6) H PHE 79 - HB3 PHE 10 OK 15 97 - 15 - 3.6/9989=4, 7140/1.8=3...(5) H PHE 10 - HB3 ASP 65 OK 14 73 - 19 - 6074=4, 3.0/124=4...(6) H PHE 10 - HE2 LYS 84 OK 12 56 - 21 - 6073/1.8=5, 6074=3...(8) H LEU 70 - HB3 ASP 65 OK 10 73 - 14 - 4.2/8452=4, 4.2/9807=3...(5) HE3 TRP 42 - HB3 PHE 10 lone 8 99 - 8 - 10282/2.5=2, 121/3.0=1 H LEU 70 - HE2 LYS 84 lone 3 56 - 5 - 4.2/8718=1, 129/1.8=1 H VAL 6 - HB3 PHE 10 lone 3 73 - 3 - H VAL 29 - HB3 ASP 65 lone 2 60 - 4 - H PHE 79 - HB3 ASP 65 lone 2 67 - 3 - HE3 TRP 42 - HB3 ASP 65 lone 2 70 - 3 - H PHE 79 - HE2 LYS 84 lone 2 51 - 4 - H VAL 29 - HE2 LYS 84 lone 1 46 - 2 - H HIS 111 - HB3 PHE 10 lone 1 59 - 1 - HE3 TRP 42 - HE2 LYS 84 lone 1 54 - 1 - H VAL 6 - HB3 ASP 65 lone 1 46 - 1 - H VAL 6 - HE2 LYS 84 lone 0 34 - 1 - H HIS 111 - HB3 ASP 65 lone 0 36 - 1 - H HIS 111 - HE2 LYS 84 lone 0 27 - 1 - Peak 138 from cnoeabs.peaks (5.32, 2.66, 41.66 ppm; 3.92 A): 2 out of 6 assignments used, quality = 1.00: * HA PHE 10 + HB3 PHE 10 OK 100 100 - 100 - 3.0=100 HA ASP 26 + HB3 PHE 10 OK 47 100 - 47 - 5508/2.5=9, 6081/4.6=9...(13) HA PHE 10 - HB3 ASP 65 OK 19 73 - 27 - 124=6, 3.0/6074=3...(11) HA PHE 10 - HE2 LYS 84 OK 19 56 - 34 - 123/1.8=6, 124=5...(12) HA ASP 26 - HB3 ASP 65 lone 6 71 - 8 - 8977/4.6=3 HA ASP 26 - HE2 LYS 84 lone 2 55 - 4 - Peak 139 from cnoeabs.peaks (2.82, 2.66, 41.66 ppm; 2.83 A): 1 out of 21 assignments used, quality = 1.00: * HB2 PHE 10 + HB3 PHE 10 OK 100 100 - 100 - 1.8=100 HE3 LYS 84 - HE2 LYS 84 OK 44 44 - 100 - 1.8=100 HE3 LYS 52 - HB3 PHE 10 OK 25 95 - 27 - 123/3.0=3, 5509/2.5=2...(14) HE3 LYS 84 - HB3 PHE 10 OK 15 88 - 17 - 123/3.0=2, 5509/2.5=2 HB2 PHE 10 - HB3 ASP 65 OK 13 73 - 19 - ~10466=2, 2.5/5510=2...(11) HB2 PHE 10 - HE2 LYS 84 poor 10 56 - 17 - 3.0/124=1, ~123=1...(6) HB2 ASN 78 - HB3 PHE 10 lone 9 87 - 10 - 3.0/9989=2, 123/3.0=1, ~2488=1 HD2 ARG 66 - HB3 PHE 10 lone 8 84 - 9 - 123/3.0=1 HE3 LYS 52 - HE2 LYS 84 poor 7 49 - 15 - ~1591=1, ~1581=1...(4) HB3 ASN 108 - HE2 LYS 84 poor 6 55 - 12 - 2990/1.8=2, 10735/5.0=1 HB3 ASN 108 - HB3 PHE 10 lone 4 99 - 4 - HD2 ARG 66 - HB3 ASP 65 lone 3 54 - 6 - 5.8/6857=3 HB2 TRP 48 - HB3 PHE 10 lone 2 63 - 3 - HE3 LYS 52 - HB3 ASP 65 lone 1 64 - 2 - HB2 TRP 48 - HE2 LYS 84 lone 1 29 - 3 - HD2 ARG 66 - HE2 LYS 84 lone 1 41 - 2 - HE3 LYS 84 - HB3 ASP 65 lone 1 58 - 1 - HB2 ASN 78 - HB3 ASP 65 lone 1 57 - 1 - HB2 ASN 78 - HE2 LYS 84 lone 0 43 - 1 - HB3 ASN 108 - HB3 ASP 65 lone 0 71 - 0 - HB2 TRP 48 - HB3 ASP 65 lone 0 39 - 1 - Peak 140 from cnoeabs.peaks (2.66, 2.66, 41.66 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 10 + HB3 PHE 10 OK 100 100 - 100 HB3 ASP 65 + HB3 ASP 65 OK 71 71 - 100 HE2 LYS 84 - HE2 LYS 84 OK 30 30 - 100 Peak 141 from cnoeabs.peaks (7.04, 2.66, 41.66 ppm; 3.68 A): 1 out of 24 assignments used, quality = 1.00: * QD PHE 10 + HB3 PHE 10 OK 100 100 - 100 - 2.5=100 HE22 GLN 72 - HB3 PHE 10 OK 29 96 - 30 - 7019=5, 1.7/7011=4...(14) QE PHE 40 - HB3 PHE 10 OK 24 92 - 26 - 2.2/5556=5, 4.4/1134=3...(12) QE PHE 99 - HB3 PHE 10 OK 23 100 - 23 - 5514/4.4=3, 6075/4.0=3...(10) QD PHE 10 - HB3 ASP 65 OK 22 72 - 31 - 10728/1.8=4, 5510=4...(13) HD21 ASN 68 - HB3 PHE 10 OK 22 99 - 22 - 9771=3, 6075/4.0=3...(9) HD21 ASN 68 - HB3 ASP 65 OK 15 70 - 22 - ~10463=5, 3.5/8445=4...(7) HE21 GLN 81 - HB3 PHE 10 OK 15 92 - 17 - ~10969=2, 5514/4.4=2...(9) QD PHE 10 - HE2 LYS 84 OK 15 56 - 27 - 5509/1.8=3, 5510=3...(9) HH2 TRP 48 - HB3 PHE 10 OK 11 75 - 15 - 9334/1.8=1, ~5621=1...(5) QE PHE 40 - HB3 ASP 65 poor 9 61 - 15 - 2.2/5556=5, 4.4/1134=3...(5) H LYS 58 - HB3 PHE 10 lone 6 68 - 8 - 5514/4.4=2, ~1749=1 HE22 GLN 72 - HB3 ASP 65 lone 5 66 - 8 - 7019=2, 1.7/7011=1 HH2 TRP 48 - HE2 LYS 84 poor 5 35 - 14 - 9334/1.8=1, 10824/3.0=1...(8) HE21 GLN 81 - HB3 ASP 65 lone 4 61 - 7 - 10466/3.0=1 QE PHE 99 - HB3 ASP 65 lone 3 72 - 4 - HD21 ASN 68 - HE2 LYS 84 lone 3 54 - 5 - 9770/3.0=1 H LYS 58 - HB3 ASP 65 lone 2 42 - 5 - 10466/3.0=2, 6747/8373=1 QE PHE 40 - HE2 LYS 84 lone 2 47 - 4 - QE PHE 99 - HE2 LYS 84 lone 2 56 - 3 - HE21 GLN 81 - HE2 LYS 84 lone 1 47 - 3 - H LYS 58 - HE2 LYS 84 lone 1 31 - 4 - HE22 GLN 72 - HE2 LYS 84 lone 1 51 - 2 - HH2 TRP 48 - HB3 ASP 65 lone 1 47 - 2 - Peak 144 from cnoeabs.peaks (8.97, 2.66, 41.66 ppm; 4.10 A): 2 out of 12 assignments used, quality = 0.94: * H ILE 11 + HB3 PHE 10 OK 91 100 - 91 - 4.6=72, 6081/3.0=26...(11) H ASP 26 + HB3 PHE 10 OK 35 73 - 48 - 4.1/8950=13, 6316/3.0=8...(10) H ASN 71 - HB3 PHE 10 OK 24 81 - 30 - 6078/4.0=5, 128/3.0=5...(8) H ILE 11 - HB3 ASP 65 OK 16 73 - 22 - 6083=5, 3.6/124=3...(7) H GLY 30 - HB3 PHE 10 OK 11 75 - 15 - 6078/4.0=3, 128/3.0=2...(6) H ILE 11 - HE2 LYS 84 poor 9 56 - 17 - 6082/1.8=4, 3.6/124=3...(6) H ASN 71 - HB3 ASP 65 lone 5 51 - 10 - 9850=2, 6956/3.0=1, 4.7/7000=1 H ASP 26 - HB3 ASP 65 lone 3 46 - 5 - 4.1/8950=2 H ASN 71 - HE2 LYS 84 lone 1 39 - 4 - H ASP 26 - HE2 LYS 84 lone 1 34 - 4 - H GLY 30 - HB3 ASP 65 lone 1 47 - 3 - H GLY 30 - HE2 LYS 84 lone 1 35 - 2 - Peak 145 from cnoeabs.peaks (8.97, 4.57, 58.90 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 11 + HA ILE 11 OK 100 100 - 100 - 3.0=100 H ASP 26 - HA ILE 11 OK 36 73 - 49 - 153/3.0=8, 161/3.2=7...(13) H ASN 71 - HA ILE 11 OK 32 81 - 39 - 6966=6, 153/3.0=5...(17) H GLY 30 - HA ILE 11 OK 22 75 - 30 - 4.2/9072=5, 3.5/9071=4...(10) Peak 146 from cnoeabs.peaks (4.57, 4.57, 58.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 11 + HA ILE 11 OK 100 100 - 100 Peak 147 from cnoeabs.peaks (1.63, 4.57, 58.90 ppm; 3.36 A): 2 out of 12 assignments used, quality = 1.00: * HB ILE 11 + HA ILE 11 OK 100 100 - 100 - 3.0=100 HB ILE 28 + HA ILE 11 OK 55 99 - 56 - 163/3.2=6, 3.2/9046=6...(25) HB2 GLN 50 - HA ILE 11 OK 28 100 - 29 - 1.8/149=5, ~157=3...(14) HB2 LEU 70 - HA ILE 11 OK 28 85 - 33 - 2.9/150=3, 163/3.2=3...(17) HD2 LYS 31 - HA ILE 11 OK 13 100 - 13 - 3.0/150=1, 163/3.2=1...(5) HD3 LYS 31 - HA ILE 11 OK 13 100 - 13 - 3.0/150=1, 163/3.2=1...(5) HB3 LYS 13 - HA ILE 11 OK 12 75 - 16 - 6097/3.6=2, 3.0/8758=2...(8) HB2 LEU 55 - HA ILE 11 OK 11 82 - 14 - 1.8/151=1, 163/3.2=1, 6088/3.0=1 HG13 ILE 67 - HA ILE 11 OK 10 71 - 15 - ~9742=1, ~8053=1...(6) HD2 LYS 58 - HA ILE 11 lone 8 99 - 8 - HB2 ARG 44 - HA ILE 11 lone 5 99 - 5 - HB3 PRO 43 - HA ILE 11 lone 4 99 - 4 - Peak 148 from cnoeabs.peaks (0.85, 4.57, 58.90 ppm; 3.12 A): 1 out of 14 assignments used, quality = 0.98: * QG2 ILE 11 + HA ILE 11 OK 98 100 - 98 - 3.2=93, 4.3/6096=12...(25) QD1 LEU 12 - HA ILE 11 OK 37 100 - 37 - 4.7/6096=10, 3.1/8783=5...(12) QD2 LEU 17 - HA ILE 11 OK 31 99 - 32 - 3.1/8760=3, 156/3.0=3...(13) QD1 LEU 17 - HA ILE 11 OK 29 96 - 30 - 3.1/8760=3, 156/3.0=3...(14) QG2 VAL 25 - HA ILE 11 OK 25 100 - 25 - ~8756=4, 6089/3.0=3...(10) QD1 LEU 109 - HA ILE 11 OK 12 99 - 12 - 3040/4.2=1, 156/3.0=1...(4) QG2 VAL 102 - HA ILE 11 OK 11 98 - 12 - 6106/3.6=2 QD1 LEU 51 - HA ILE 11 OK 11 100 - 11 - 10291=1, 156/3.0=1...(4) QG1 VAL 103 - HA ILE 11 poor 9 92 - 10 - 2.1/8760=1, ~8055=1 HB2 LYS 84 - HA ILE 11 lone 7 98 - 7 - HG LEU 15 - HA ILE 11 lone 6 99 - 6 - HD2 LYS 98 - HA ILE 11 lone 5 96 - 5 - QG1 VAL 6 - HA ILE 11 lone 4 99 - 4 - QG2 VAL 6 - HA ILE 11 lone 4 98 - 4 - Peak 149 from cnoeabs.peaks (1.05, 4.57, 58.90 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 11 + HA ILE 11 OK 100 100 - 100 - 3.8=100 HB3 GLN 50 - HA ILE 11 OK 40 94 - 42 - 157/3.0=8, 165/3.2=7...(12) QG2 THR 8 - HA ILE 11 OK 29 65 - 45 - 2.1/97=6, 8691/3.0=6...(16) QG2 THR 33 - HA ILE 11 OK 28 75 - 38 - 9106/3.8=8, 165/3.2=6...(8) Peak 150 from cnoeabs.peaks (1.42, 4.57, 58.90 ppm; 4.50 A): 3 out of 11 assignments used, quality = 1.00: * HG13 ILE 11 + HA ILE 11 OK 100 100 - 100 - 3.8=100 HG LEU 70 + HA ILE 11 OK 53 100 - 54 - 2229/3.0=8, 158/3.0=7...(20) QB ALA 47 + HA ILE 11 OK 46 100 - 47 - 8306/3.8=16, 8303/4.2=9...(10) HG LEU 17 - HA ILE 11 OK 31 59 - 53 - 3.0/8760=8, 2.1/148=5...(21) HB3 LYS 52 - HA ILE 11 OK 26 82 - 31 - 166/3.2=4, 3.4/8758=4...(13) HG2 LYS 31 - HA ILE 11 OK 23 100 - 23 - 158/3.0=3, 166/3.2=3...(10) HB2 LEU 36 - HA ILE 11 OK 22 65 - 33 - 9140/3.6=5, ~9145=4...(14) HB2 LYS 88 - HA ILE 11 lone 8 75 - 10 - 6100/3.6=2, 3.0/8758=1 QB ALA 57 - HA ILE 11 lone 5 93 - 5 - HB ILE 77 - HA ILE 11 lone 4 59 - 6 - 166/3.2=1 QB ALA 3 - HA ILE 11 lone 1 63 - 1 - Peak 151 from cnoeabs.peaks (0.77, 4.57, 58.90 ppm; 3.65 A): 2 out of 12 assignments used, quality = 0.97: * QD1 ILE 11 + HA ILE 11 OK 93 100 - 93 - 4.2=68, 2.9/162=17...(21) QG2 ILE 28 + HA ILE 11 OK 59 96 - 61 - 3.2/9046=7, 2.1/147=7...(24) QG2 VAL 69 - HA ILE 11 OK 42 98 - 43 - 9800=10, 8461/3.0=7...(12) QG1 VAL 29 - HA ILE 11 OK 41 97 - 43 - 11211/3.2=10, 9061/3.8=7...(13) QG2 ILE 90 - HA ILE 11 OK 27 96 - 28 - ~8761=3, ~8762=3...(11) QD1 ILE 23 - HA ILE 11 OK 24 98 - 24 - 186=4, 189/3.8=3...(7) QD2 LEU 36 - HA ILE 11 OK 21 87 - 24 - 9145/3.0=4, 6101/3.6=3...(10) HG2 LYS 52 - HA ILE 11 OK 17 82 - 21 - 2.9/8758=2, 167/3.2=2...(9) HB3 LEU 55 - HA ILE 11 OK 17 100 - 16 - 1.8/147=2, 167/3.2=2...(6) QD2 LEU 109 - HA ILE 11 OK 14 98 - 15 - 3033/3.2=2, 6101/3.6=2...(5) QD1 ILE 67 - HA ILE 11 OK 12 68 - 17 - ~9742=2, ~8053=1...(7) QG2 ILE 23 - HA ILE 11 poor 10 63 - 16 - 3.3/186=2, 159/3.0=1...(4) Peak 152 from cnoeabs.peaks (9.16, 4.57, 58.90 ppm; 2.84 A): 3 out of 3 assignments used, quality = 0.82: * H LEU 12 + HA ILE 11 OK 71 100 - 71 - 3.6=50, 160/3.0=9...(10) H GLN 27 + HA ILE 11 OK 30 95 - 31 - 160/3.0=6, 168/3.2=6...(9) H TRP 16 + HA ILE 11 OK 14 97 - 14 - 168/3.2=3, 160/3.0=3...(6) Peak 153 from cnoeabs.peaks (8.97, 1.63, 42.55 ppm; 3.21 A): 4 out of 4 assignments used, quality = 0.94: * H ILE 11 + HB ILE 11 OK 82 100 - 82 - 4.0=53, 161/2.1=14...(17) H ASP 26 + HB ILE 11 OK 43 73 - 58 - 3.0/8059=9, 161/2.1=7...(18) H ASN 71 + HB ILE 11 OK 26 81 - 32 - 161/2.1=5, 177/2.9=4...(11) H GLY 30 + HB ILE 11 OK 18 75 - 24 - 161/2.1=4, 169/2.9=3...(11) Peak 154 from cnoeabs.peaks (4.57, 1.63, 42.55 ppm; 3.12 A): 1 out of 6 assignments used, quality = 1.00: * HA ILE 11 + HB ILE 11 OK 100 100 - 100 - 3.0=100 HA THR 8 - HB ILE 11 OK 27 87 - 32 - 162/2.1=5, 3.2/8691=4...(13) HA ASN 71 - HB ILE 11 OK 25 85 - 29 - 162/2.1=4, 2.9/153=4...(14) HA ASP 18 - HB ILE 11 OK 16 96 - 16 - 162/2.1=3, 170/2.9=2...(5) HB THR 37 - HB ILE 11 OK 12 90 - 14 - 162/2.1=3, 170/2.9=1...(7) HA ASP 65 - HB ILE 11 lone 7 88 - 8 - 162/2.1=1, 6087/4.0=1 Peak 155 from cnoeabs.peaks (1.63, 1.63, 42.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 11 + HB ILE 11 OK 100 100 - 100 Peak 156 from cnoeabs.peaks (0.85, 1.63, 42.55 ppm; 2.68 A): 1 out of 14 assignments used, quality = 1.00: * QG2 ILE 11 + HB ILE 11 OK 100 100 - 100 - 2.1=100 QD2 LEU 17 - HB ILE 11 OK 31 99 - 31 - 3.1/8049=3, 172/2.9=2...(12) QD1 LEU 17 - HB ILE 11 OK 29 96 - 30 - 3.1/8049=3, 172/2.9=2...(10) QD1 LEU 12 - HB ILE 11 OK 29 100 - 29 - 4.7/160=4, 148/3.0=2...(13) QG2 VAL 25 - HB ILE 11 OK 15 100 - 15 - 4.1/153=3, 148/3.0=2...(6) QD1 LEU 109 - HB ILE 11 OK 12 99 - 12 - 3040/3.2=1, 172/2.9=1, 2.1/159=1 QD1 LEU 51 - HB ILE 11 OK 11 100 - 11 - 172/2.9=1 QG2 VAL 102 - HB ILE 11 lone 9 98 - 9 - QG1 VAL 103 - HB ILE 11 lone 9 92 - 10 - ~8055=1, ~10720=1 HB2 LYS 84 - HB ILE 11 lone 7 98 - 7 - HG LEU 15 - HB ILE 11 lone 6 99 - 6 - HD2 LYS 98 - HB ILE 11 lone 4 96 - 4 - QG1 VAL 6 - HB ILE 11 lone 3 99 - 3 - QG2 VAL 6 - HB ILE 11 lone 3 98 - 3 - Peak 157 from cnoeabs.peaks (1.05, 1.63, 42.55 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 11 + HB ILE 11 OK 100 100 - 100 - 2.9=100 HB3 GLN 50 - HB ILE 11 OK 44 94 - 46 - 165/2.1=7, 1414=5...(20) QG2 THR 33 - HB ILE 11 OK 32 75 - 42 - 9106/2.9=7, 165/2.1=6...(14) QG2 THR 8 - HB ILE 11 OK 22 65 - 34 - 165/2.1=5, 8691=4...(15) Peak 158 from cnoeabs.peaks (1.42, 1.63, 42.55 ppm; 3.09 A): 1 out of 11 assignments used, quality = 1.00: * HG13 ILE 11 + HB ILE 11 OK 100 100 - 100 - 2.9=100 HG LEU 70 - HB ILE 11 OK 43 100 - 43 - 166/2.1=5, ~8935=5...(19) QB ALA 47 - HB ILE 11 OK 35 100 - 35 - 8306/2.9=9, 8303/3.2=6...(10) HG LEU 17 - HB ILE 11 OK 25 59 - 42 - 2.1/156=4, 3.0/8049=4...(18) HB3 LYS 52 - HB ILE 11 OK 22 82 - 26 - 166/2.1=3, 3.4/8757=2...(8) HG2 LYS 31 - HB ILE 11 OK 18 100 - 18 - 862=2, 166/2.1=2...(5) HB2 LEU 36 - HB ILE 11 OK 13 65 - 20 - 3.1/8757=2, 9140/4.4=2...(5) HB ILE 77 - HB ILE 11 lone 6 59 - 10 - ~8936=2 HB2 LYS 88 - HB ILE 11 lone 4 75 - 6 - QB ALA 57 - HB ILE 11 lone 4 93 - 4 - QB ALA 3 - HB ILE 11 lone 0 63 - 1 - Peak 159 from cnoeabs.peaks (0.77, 1.63, 42.55 ppm; 3.06 A): 2 out of 12 assignments used, quality = 0.98: * QD1 ILE 11 + HB ILE 11 OK 94 100 - 94 - 3.2=85, 167/2.1=10...(19) QG2 ILE 28 + HB ILE 11 OK 64 96 - 67 - 3.2/8761=10, 167/2.1=6...(33) QG1 VAL 29 - HB ILE 11 OK 40 97 - 41 - 11211/2.1=10, 9061/2.9=6...(14) QG2 ILE 90 - HB ILE 11 OK 34 96 - 36 - 3.2/8761=6, ~8762=3...(12) QG2 VAL 69 - HB ILE 11 OK 27 98 - 28 - 9800/3.0=5, 8461/4.0=4...(9) QD1 ILE 23 - HB ILE 11 OK 27 98 - 28 - 189/2.9=3, 187=3...(9) QD2 LEU 36 - HB ILE 11 OK 21 87 - 24 - 10872=2, 2.1/8757=2...(10) HG2 LYS 52 - HB ILE 11 OK 21 82 - 25 - 2.9/8757=2, 2.9/158=2...(8) HB3 LEU 55 - HB ILE 11 OK 19 100 - 18 - 167/2.1=2, 175/2.9=1...(4) QD2 LEU 109 - HB ILE 11 OK 16 98 - 17 - 3033/2.1=2, 2.1/156=2, 175/2.9=1 QG2 ILE 23 - HB ILE 11 OK 14 63 - 22 - 3.3/187=1, 761=1, ~644=1...(5) QD1 ILE 67 - HB ILE 11 OK 13 68 - 19 - ~8053=1, ~8766=1...(4) Peak 160 from cnoeabs.peaks (9.16, 1.63, 42.55 ppm; 3.40 A): 3 out of 3 assignments used, quality = 0.93: * H LEU 12 + HB ILE 11 OK 80 100 - 80 - 4.4=44, 6096/3.0=23...(13) H GLN 27 + HB ILE 11 OK 54 95 - 57 - 168/2.1=11, 3.6/8059=9...(12) H TRP 16 + HB ILE 11 OK 24 97 - 24 - 168/2.1=6, 176/2.9=4...(6) Peak 161 from cnoeabs.peaks (8.97, 0.85, 17.61 ppm; 3.35 A): 3 out of 4 assignments used, quality = 0.95: * H ILE 11 + QG2 ILE 11 OK 88 100 - 88 - 4.0=58, 153/2.1=17...(19) H ASP 26 + QG2 ILE 11 OK 47 73 - 64 - 3.0/8060=12, 153/2.1=9...(22) H ASN 71 + QG2 ILE 11 OK 31 81 - 39 - 153/2.1=5, 2.9/162=4...(17) H GLY 30 - QG2 ILE 11 OK 28 75 - 37 - 4.2/11211=6, 4.2/11210=5...(14) Peak 162 from cnoeabs.peaks (4.57, 0.85, 17.61 ppm; 3.00 A): 2 out of 6 assignments used, quality = 0.95: * HA ILE 11 + QG2 ILE 11 OK 93 100 - 93 - 3.2=82, 6096/4.3=11...(24) HA THR 8 + QG2 ILE 11 OK 28 87 - 32 - 154/2.1=4, 3.2/8690=3...(11) HA ASN 71 - QG2 ILE 11 OK 24 85 - 29 - 154/2.1=4, 2.9/161=3...(12) HA ASP 18 - QG2 ILE 11 OK 16 96 - 17 - 3.0/8736=3, 154/2.1=2...(8) HB THR 37 - QG2 ILE 11 OK 15 90 - 16 - 2.1/8257=2, 154/2.1=2...(8) HA ASP 65 - QG2 ILE 11 lone 8 88 - 9 - 154/2.1=1, 6087/4.0=1 Peak 163 from cnoeabs.peaks (1.63, 0.85, 17.61 ppm; 2.67 A): 2 out of 12 assignments used, quality = 1.00: * HB ILE 11 + QG2 ILE 11 OK 100 100 - 100 - 2.1=100 HB ILE 28 + QG2 ILE 11 OK 57 99 - 58 - 3.2/8762=9, 3.0/8053=7...(25) HB2 LEU 70 - QG2 ILE 11 OK 27 85 - 32 - 2.9/166=3, 3.1/8468=2...(13) HB2 GLN 50 - QG2 ILE 11 OK 26 100 - 26 - 1.8/165=6, ~157=3...(12) HB3 LYS 13 - QG2 ILE 11 OK 13 75 - 17 - 4.0/8739=3, 1.8/8053=2 HD2 LYS 31 - QG2 ILE 11 OK 12 100 - 12 - 3.0/166=1 HD3 LYS 31 - QG2 ILE 11 OK 12 100 - 12 - 3.0/166=1 HB2 LEU 55 - QG2 ILE 11 OK 12 82 - 15 - 1.8/167=2 HG13 ILE 67 - QG2 ILE 11 OK 11 71 - 15 - 1.8/8053=2 HD2 LYS 58 - QG2 ILE 11 lone 8 99 - 8 - 3.0/8053=1 HB2 ARG 44 - QG2 ILE 11 lone 4 99 - 4 - HB3 PRO 43 - QG2 ILE 11 lone 3 99 - 3 - Peak 164 from cnoeabs.peaks (0.85, 0.85, 17.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 11 + QG2 ILE 11 OK 100 100 - 100 Peak 165 from cnoeabs.peaks (1.05, 0.85, 17.61 ppm; 2.72 A): 4 out of 4 assignments used, quality = 0.92: * HG12 ILE 11 + QG2 ILE 11 OK 82 100 - 82 - 3.2=62, 1.8/166=10...(19) HB3 GLN 50 + QG2 ILE 11 OK 27 94 - 29 - 157/2.1=5, 1.8/163=3...(11) QG2 THR 33 + QG2 ILE 11 OK 23 75 - 31 - 9106/3.2=4, 157/2.1=4...(12) QG2 THR 8 + QG2 ILE 11 OK 18 65 - 28 - 8690=3, 3.2/162=3...(11) Peak 166 from cnoeabs.peaks (1.42, 0.85, 17.61 ppm; 3.11 A): 1 out of 11 assignments used, quality = 0.98: * HG13 ILE 11 + QG2 ILE 11 OK 98 100 - 98 - 3.2=93, 1.8/165=22...(22) HG LEU 70 - QG2 ILE 11 OK 43 100 - 44 - ~8935=5, 158/2.1=5...(16) QB ALA 47 - QG2 ILE 11 OK 37 100 - 38 - 8306/3.2=9, 8303/2.9=6...(12) HB3 LYS 52 - QG2 ILE 11 OK 24 82 - 29 - 158/2.1=3, 3.4/8053=2...(10) HG LEU 17 - QG2 ILE 11 OK 23 59 - 38 - 3.0/8055=6, 3.0/11205=4...(17) HG2 LYS 31 - QG2 ILE 11 OK 17 100 - 17 - 158/2.1=2, 174/3.2=1...(6) HB2 LEU 36 - QG2 ILE 11 OK 14 65 - 21 - 9140/4.3=2, 158/2.1=1...(6) HB ILE 77 - QG2 ILE 11 poor 7 59 - 12 - ~8936=3, 3.9/8736=1 HB2 LYS 88 - QG2 ILE 11 lone 5 75 - 6 - QB ALA 57 - QG2 ILE 11 lone 4 93 - 4 - QB ALA 3 - QG2 ILE 11 lone 1 63 - 1 - Peak 167 from cnoeabs.peaks (0.77, 0.85, 17.61 ppm; 2.50 A): 3 out of 12 assignments used, quality = 0.93: * QD1 ILE 11 + QG2 ILE 11 OK 80 100 - 80 - 2.9=62, 2.1/165=13...(14) QG2 ILE 28 + QG2 ILE 11 OK 47 96 - 49 - 3.2/8762=8, 3.2/8053=6...(21) QG1 VAL 29 + QG2 ILE 11 OK 35 97 - 36 - 11211=12, 2.1/11210=6...(12) QG2 ILE 90 - QG2 ILE 11 OK 21 96 - 22 - 3.2/8762=5, 159/2.1=2...(7) QG2 VAL 69 - QG2 ILE 11 OK 21 98 - 22 - 9800/3.2=3, 8461/4.0=2...(8) QD1 ILE 23 - QG2 ILE 11 OK 19 98 - 19 - 188=3, 189/3.2=2...(5) HG2 LYS 52 - QG2 ILE 11 OK 15 82 - 18 - 2.9/8053=2, 2.9/166=1, 159/2.1=1 QD2 LEU 109 - QG2 ILE 11 OK 15 98 - 15 - 3033=3, 3.1/3017=1, 3.1/3009=1 QD2 LEU 36 - QG2 ILE 11 OK 14 87 - 16 - 9145/4.0=1, 10872/2.1=1 HB3 LEU 55 - QG2 ILE 11 OK 13 100 - 13 - 1.8/163=1 QD1 ILE 67 - QG2 ILE 11 poor 9 68 - 13 - 2.1/8053=2 QG2 ILE 23 - QG2 ILE 11 poor 9 63 - 13 - Peak 168 from cnoeabs.peaks (9.16, 0.85, 17.61 ppm; 3.23 A): 3 out of 3 assignments used, quality = 0.92: * H LEU 12 + QG2 ILE 11 OK 78 100 - 78 - 4.3=41, 6096/3.2=20...(13) H GLN 27 + QG2 ILE 11 OK 52 95 - 55 - 160/2.1=10, 3.6/8060=10...(13) H TRP 16 + QG2 ILE 11 OK 27 97 - 27 - 160/2.1=5, 152/3.2=3...(10) Peak 169 from cnoeabs.peaks (8.97, 1.05, 27.04 ppm; 3.65 A): 3 out of 4 assignments used, quality = 0.94: * H ILE 11 + HG12 ILE 11 OK 85 100 - 85 - 5.0=40, 153/2.9=16...(19) H ASP 26 + HG12 ILE 11 OK 48 73 - 65 - 3.0/10286=11, 177/1.8=8...(19) H GLY 30 + HG12 ILE 11 OK 30 75 - 40 - 3.5/10869=6, 4.2/9061=6...(14) H ASN 71 - HG12 ILE 11 OK 28 81 - 35 - 177/1.8=6, 153/2.9=5...(11) Peak 170 from cnoeabs.peaks (4.57, 1.05, 27.04 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.99: * HA ILE 11 + HG12 ILE 11 OK 99 100 - 99 - 3.8=97, 3.2/165=20...(24) HA THR 8 - HG12 ILE 11 OK 37 87 - 43 - 8687/2.1=6, 154/2.9=5...(18) HA ASN 71 - HG12 ILE 11 OK 33 85 - 38 - 154/2.9=5, 178/1.8=5...(14) HA ASP 18 - HG12 ILE 11 OK 21 96 - 22 - 178/1.8=3, 162/3.2=3...(9) HB THR 37 - HG12 ILE 11 OK 15 90 - 17 - 9193/3.2=3, 178/1.8=2...(7) HA ASP 65 - HG12 ILE 11 OK 10 88 - 11 - 178/1.8=2, 186/2.1=2...(5) Peak 171 from cnoeabs.peaks (1.63, 1.05, 27.04 ppm; 3.23 A): 2 out of 12 assignments used, quality = 1.00: * HB ILE 11 + HG12 ILE 11 OK 100 100 - 100 - 2.9=100 HB ILE 28 + HG12 ILE 11 OK 72 99 - 73 - 3.2/8763=12, 3.0/8766=7...(36) HB2 GLN 50 - HG12 ILE 11 OK 45 100 - 45 - 3.0/1433=5, 3.0/1424=5...(21) HB2 LEU 70 - HG12 ILE 11 OK 38 85 - 45 - ~8935=6, 2.9/174=4...(23) HD2 LYS 31 - HG12 ILE 11 OK 21 100 - 21 - 179/1.8=2, 1405=2...(7) HD3 LYS 31 - HG12 ILE 11 OK 21 100 - 21 - 179/1.8=2, 1405=2...(7) HG13 ILE 67 - HG12 ILE 11 OK 18 71 - 25 - 1.8/8766=3, ~10288=3...(10) HB2 LEU 55 - HG12 ILE 11 OK 17 82 - 20 - 1.8/175=2, 179/1.8=2...(4) HB3 LYS 13 - HG12 ILE 11 OK 12 75 - 16 - 4.0/8738=4, ~8053=1...(5) HD2 LYS 58 - HG12 ILE 11 OK 12 99 - 12 - 3.0/8766=1, 179/1.8=1 HB2 ARG 44 - HG12 ILE 11 lone 5 99 - 5 - HB3 PRO 43 - HG12 ILE 11 lone 5 99 - 4 - Peak 172 from cnoeabs.peaks (0.85, 1.05, 27.04 ppm; 2.91 A): 3 out of 14 assignments used, quality = 0.96: * QG2 ILE 11 + HG12 ILE 11 OK 91 100 - 91 - 3.2=77, 166/1.8=11...(22) QD2 LEU 17 + HG12 ILE 11 OK 34 99 - 35 - 156/2.9=3, 2.1/174=3...(15) QD1 LEU 17 + HG12 ILE 11 OK 32 96 - 34 - 156/2.9=3, 2.1/174=3...(17) QD1 LEU 12 - HG12 ILE 11 OK 30 100 - 31 - 4.7/6099=5, 156/2.9=3...(12) QG2 VAL 25 - HG12 ILE 11 OK 17 100 - 17 - 4.1/169=3, ~8945=2...(7) QD1 LEU 51 - HG12 ILE 11 OK 16 100 - 16 - 188/2.1=2, ~8144=1...(6) QD1 LEU 109 - HG12 ILE 11 OK 15 99 - 16 - 3040/2.1=3, 2.1/175=1...(4) QG1 VAL 103 - HG12 ILE 11 OK 10 92 - 11 - ~10720=2 QG2 VAL 102 - HG12 ILE 11 poor 10 98 - 10 - HG LEU 15 - HG12 ILE 11 lone 9 99 - 9 - 5.0/8738=1 HB2 LYS 84 - HG12 ILE 11 lone 8 98 - 8 - ~11180=1 HD2 LYS 98 - HG12 ILE 11 lone 4 96 - 4 - QG1 VAL 6 - HG12 ILE 11 lone 4 99 - 4 - QG2 VAL 6 - HG12 ILE 11 lone 4 98 - 3 - Peak 173 from cnoeabs.peaks (1.05, 1.05, 27.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 11 + HG12 ILE 11 OK 100 100 - 100 Peak 174 from cnoeabs.peaks (1.42, 1.05, 27.04 ppm; 2.45 A): 1 out of 11 assignments used, quality = 1.00: * HG13 ILE 11 + HG12 ILE 11 OK 100 100 - 100 - 1.8=100 HG LEU 70 - HG12 ILE 11 OK 26 100 - 26 - ~8935=4, 11285/2.1=3...(9) QB ALA 47 - HG12 ILE 11 OK 23 100 - 24 - 8306=6, 8303/2.1=5...(7) HG LEU 17 - HG12 ILE 11 OK 15 59 - 26 - 181=4, 2.1/172=3...(8) HB3 LYS 52 - HG12 ILE 11 OK 13 82 - 16 - 3.4/8766=2, 190/2.1=1...(5) HG2 LYS 31 - HG12 ILE 11 lone 10 100 - 10 - 158/2.9=1 HB2 LEU 36 - HG12 ILE 11 poor 7 65 - 10 - HB ILE 77 - HG12 ILE 11 lone 4 59 - 7 - ~8936=2 HB2 LYS 88 - HG12 ILE 11 lone 2 75 - 3 - QB ALA 57 - HG12 ILE 11 lone 2 93 - 2 - QB ALA 3 - HG12 ILE 11 lone 0 63 - 0 - Peak 175 from cnoeabs.peaks (0.77, 1.05, 27.04 ppm; 2.94 A): 2 out of 12 assignments used, quality = 1.00: * QD1 ILE 11 + HG12 ILE 11 OK 100 100 - 100 - 2.1=100 QG2 ILE 28 + HG12 ILE 11 OK 59 96 - 62 - 3.2/8763=10, 3.2/8766=6...(31) QG1 VAL 29 - HG12 ILE 11 OK 37 97 - 39 - 9061=7, 11211/3.2=7...(13) QG2 ILE 90 - HG12 ILE 11 OK 31 96 - 33 - 3.2/8763=6, ~8764=3...(11) QD1 ILE 23 - HG12 ILE 11 OK 30 98 - 30 - 189=6, 183/1.8=3...(11) QG2 VAL 69 - HG12 ILE 11 OK 21 98 - 22 - 9800/3.8=4, 8461/5.0=2...(8) HG2 LYS 52 - HG12 ILE 11 OK 20 82 - 24 - 2.9/8766=3, 183/1.8=2...(8) HB3 LEU 55 - HG12 ILE 11 OK 17 100 - 17 - 183/1.8=1, 1.8/171=1...(4) QD2 LEU 36 - HG12 ILE 11 OK 16 87 - 19 - 9145/5.0=2, 183/1.8=1...(6) QD2 LEU 109 - HG12 ILE 11 OK 16 98 - 16 - 2.1/172=2, 3033/3.2=2...(4) QG2 ILE 23 - HG12 ILE 11 OK 15 63 - 24 - 3.3/189=3, 3.2/8766=2...(8) QD1 ILE 67 - HG12 ILE 11 OK 13 68 - 19 - 2.1/8766=3, ~10288=2...(5) Peak 176 from cnoeabs.peaks (9.16, 1.05, 27.04 ppm; 4.16 A): 3 out of 3 assignments used, quality = 0.96: * H LEU 12 + HG12 ILE 11 OK 82 100 - 82 - 6099=28, 6096/3.8=25...(12) H GLN 27 + HG12 ILE 11 OK 69 95 - 73 - 3.6/10286=13, 160/2.9=13...(16) H TRP 16 + HG12 ILE 11 OK 34 97 - 35 - 168/3.2=6, 184/1.8=6...(8) Peak 177 from cnoeabs.peaks (8.97, 1.42, 27.04 ppm; 3.63 A): 3 out of 8 assignments used, quality = 0.95: * H ILE 11 + HG13 ILE 11 OK 84 100 - 84 - 5.0=39, 6090/1.8=20...(16) H ASP 26 + HG13 ILE 11 OK 48 73 - 65 - 3.0/10287=10, 169/1.8=9...(18) H ASN 71 + HG13 ILE 11 OK 36 81 - 45 - 169/1.8=5, 153/2.9=5...(17) H GLY 30 - HG13 ILE 11 OK 23 75 - 30 - 169/1.8=6, 161/3.2=4...(12) H ILE 11 - HG LEU 17 OK 14 49 - 28 - 6089/2.1=4, 8065/4.3=3...(12) H ASP 26 - HG LEU 17 poor 4 30 - 13 - 6314/2.1=2, ~11278=2...(6) H ASN 71 - HG LEU 17 lone 1 33 - 3 - H GLY 30 - HG LEU 17 lone 1 30 - 2 - Peak 178 from cnoeabs.peaks (4.57, 1.42, 27.04 ppm; 3.74 A): 1 out of 12 assignments used, quality = 0.98: * HA ILE 11 + HG13 ILE 11 OK 98 100 - 98 - 3.8=92, 162/3.2=17...(22) HA THR 8 - HG13 ILE 11 OK 34 87 - 39 - 170/1.8=6, 8687/2.1=6...(15) HA ASN 71 - HG13 ILE 11 OK 30 85 - 36 - 170/1.8=5, 2.9/177=5...(13) HA ASP 18 - HG13 ILE 11 OK 20 96 - 21 - 170/1.8=4, 162/3.2=3...(8) HA ILE 11 - HG LEU 17 OK 20 49 - 40 - 8760/3.0=5, 148/2.1=4...(19) HB THR 37 - HG13 ILE 11 OK 15 90 - 17 - 9193/3.2=3, 170/1.8=3...(7) HA ASP 18 - HG LEU 17 OK 12 43 - 28 - 8854/4.3=5, ~489=4...(12) HA ASP 65 - HG13 ILE 11 OK 11 88 - 13 - 170/1.8=2, 186/2.1=2...(6) HA ASP 65 - HG LEU 17 lone 3 38 - 9 - 8854/4.3=1, ~11147=1 HB THR 37 - HG LEU 17 lone 2 39 - 4 - HA THR 8 - HG LEU 17 lone 1 37 - 3 - HA ASN 71 - HG LEU 17 lone 1 36 - 2 - Peak 179 from cnoeabs.peaks (1.63, 1.42, 27.04 ppm; 3.02 A): 2 out of 24 assignments used, quality = 1.00: * HB ILE 11 + HG13 ILE 11 OK 100 100 - 100 - 2.9=100 HB ILE 28 + HG13 ILE 11 OK 66 99 - 67 - 3.2/8764=10, 3.0/10288=7...(35) HB2 LEU 70 - HG13 ILE 11 OK 37 85 - 44 - ~8935=5, 2209=3...(20) HB2 GLN 50 - HG13 ILE 11 OK 35 100 - 36 - 1.8/181=6, 171/1.8=4...(13) HD3 LYS 31 - HG13 ILE 11 OK 21 100 - 21 - 171/1.8=2, 3.0/871=2...(9) HD2 LYS 31 - HG13 ILE 11 OK 21 100 - 21 - 171/1.8=2, 3.0/871=2...(9) HB ILE 11 - HG LEU 17 OK 20 49 - 41 - 158=4, 156/2.1=4...(18) HG13 ILE 67 - HG13 ILE 11 OK 17 71 - 23 - 1.8/10288=4, ~8766=2...(9) HB2 LEU 55 - HG13 ILE 11 OK 15 82 - 18 - 1.8/183=2, 171/1.8=1...(5) HD2 LYS 58 - HG13 ILE 11 OK 10 99 - 10 - 171/1.8=1 HB3 LYS 13 - HG13 ILE 11 poor 10 75 - 13 - 4.0/10285=2, ~8053=1...(4) HB3 PRO 43 - HG13 ILE 11 lone 5 99 - 4 - HB2 ARG 44 - HG13 ILE 11 lone 4 99 - 4 - HB ILE 28 - HG LEU 17 lone 2 46 - 5 - 9032/4.3=1 HB2 ARG 44 - HG LEU 17 lone 1 47 - 3 - HD2 LYS 58 - HG LEU 17 lone 1 47 - 2 - HB2 GLN 50 - HG LEU 17 lone 1 48 - 2 - HB2 LEU 55 - HG LEU 17 lone 1 34 - 3 - HG13 ILE 67 - HG LEU 17 lone 1 29 - 3 - HD3 LYS 31 - HG LEU 17 lone 1 48 - 2 - HD2 LYS 31 - HG LEU 17 lone 1 48 - 2 - HB2 LEU 70 - HG LEU 17 lone 1 36 - 2 - HB3 LYS 13 - HG LEU 17 lone 1 30 - 2 - HB3 PRO 43 - HG LEU 17 lone 0 47 - 0 - Peak 180 from cnoeabs.peaks (0.85, 1.42, 27.04 ppm; 2.88 A): 3 out of 28 assignments used, quality = 0.97: * QG2 ILE 11 + HG13 ILE 11 OK 90 100 - 90 - 3.2=74, 165/1.8=20...(21) QD2 LEU 17 + HG LEU 17 OK 47 47 - 100 - 2.1=100 QD1 LEU 17 + HG LEU 17 OK 44 44 - 100 - 2.1=100 QD2 LEU 17 - HG13 ILE 11 OK 34 99 - 35 - 172/1.8=4, 156/2.9=3...(16) QD1 LEU 17 - HG13 ILE 11 OK 32 96 - 34 - 172/1.8=4, 156/2.9=3...(18) QD1 LEU 12 - HG13 ILE 11 OK 31 100 - 31 - 172/1.8=3, 4.7/184=3...(13) QG2 VAL 25 - HG13 ILE 11 OK 19 100 - 19 - 2.1/8945=3, 4.1/177=3...(8) QD1 LEU 51 - HG13 ILE 11 OK 17 100 - 17 - 172/1.8=2, 188/2.1=2...(6) QG2 ILE 11 - HG LEU 17 OK 16 49 - 33 - 8055/3.0=5, 11205/3.0=3...(13) QD1 LEU 109 - HG13 ILE 11 OK 14 99 - 14 - 3040/2.1=2, 172/1.8=2, 156/2.9=1 QD1 LEU 12 - HG LEU 17 OK 12 48 - 26 - ~10212=4, 228/3.0=2...(10) HG LEU 15 - HG LEU 17 OK 12 47 - 27 - ~10210=5, ~393=2...(13) QG1 VAL 103 - HG13 ILE 11 OK 11 92 - 12 - 2.1/10720=3, 172/1.8=1 QG2 VAL 102 - HG13 ILE 11 OK 10 98 - 10 - 172/1.8=1 HG LEU 15 - HG13 ILE 11 lone 9 99 - 9 - 3.0/10288=1, 172/1.8=1 HB2 LYS 84 - HG13 ILE 11 lone 8 98 - 8 - ~11180=1 QG2 VAL 102 - HG LEU 17 poor 6 46 - 13 - ~2892=1, ~2891=1...(7) HB2 LYS 84 - HG LEU 17 poor 6 45 - 13 - HD2 LYS 98 - HG13 ILE 11 lone 4 96 - 5 - QG1 VAL 6 - HG13 ILE 11 lone 3 99 - 3 - QG1 VAL 103 - HG LEU 17 lone 3 40 - 8 - 2.1/10720=2 QG2 VAL 6 - HG13 ILE 11 lone 3 98 - 3 - QD1 LEU 51 - HG LEU 17 lone 2 48 - 5 - ~10303=1 QG2 VAL 25 - HG LEU 17 lone 2 49 - 4 - HD2 LYS 98 - HG LEU 17 lone 2 43 - 4 - QD1 LEU 109 - HG LEU 17 lone 1 47 - 2 - QG1 VAL 6 - HG LEU 17 lone 1 47 - 1 - QG2 VAL 6 - HG LEU 17 lone 1 45 - 1 - Peak 181 from cnoeabs.peaks (1.05, 1.42, 27.04 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: * HG12 ILE 11 + HG13 ILE 11 OK 100 100 - 100 - 1.8=100 HB3 GLN 50 - HG13 ILE 11 OK 21 94 - 23 - 189/2.1=3, 157/2.9=3...(10) QG2 THR 33 - HG13 ILE 11 OK 18 75 - 25 - 9106=4, 189/2.1=3...(11) HG12 ILE 11 - HG LEU 17 OK 12 49 - 25 - 174=4, 172/2.1=2...(8) QG2 THR 8 - HG13 ILE 11 poor 10 65 - 15 - 165/3.2=2, 8691/2.9=2...(6) HB3 GLN 50 - HG LEU 17 lone 1 42 - 1 - QG2 THR 8 - HG LEU 17 lone 0 26 - 1 - QG2 THR 33 - HG LEU 17 lone 0 30 - 1 - Peak 182 from cnoeabs.peaks (1.42, 1.42, 27.04 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 11 + HG13 ILE 11 OK 100 100 - 100 HG LEU 17 - HG LEU 17 OK 23 23 - 100 Peak 183 from cnoeabs.peaks (0.77, 1.42, 27.04 ppm; 2.74 A): 2 out of 24 assignments used, quality = 1.00: * QD1 ILE 11 + HG13 ILE 11 OK 100 100 - 100 - 2.1=100 QG2 ILE 28 + HG13 ILE 11 OK 53 96 - 56 - 3.2/8764=8, 3.2/10288=6...(26) QG2 ILE 90 - HG13 ILE 11 OK 29 96 - 30 - 3.2/8764=5, ~8763=3...(12) QG1 VAL 29 - HG13 ILE 11 OK 28 97 - 29 - 9061/1.8=6, 11211/3.2=6...(9) QD1 ILE 23 - HG13 ILE 11 OK 27 98 - 28 - 189/1.8=4, 190=3...(10) QG2 VAL 69 - HG13 ILE 11 OK 22 98 - 23 - 9800/3.8=4, 8461/5.0=2...(9) HG2 LYS 52 - HG13 ILE 11 OK 19 82 - 23 - 2.9/10288=3, 175/1.8=2...(5) QD2 LEU 36 - HG13 ILE 11 OK 15 87 - 18 - 9145/5.0=1, 175/1.8=1...(4) HB3 LEU 55 - HG13 ILE 11 OK 15 100 - 15 - 175/1.8=1, 1.8/179=1 QD1 ILE 11 - HG LEU 17 OK 14 49 - 30 - 10311/3.0=3, 2.1/174=2...(12) QG2 ILE 23 - HG13 ILE 11 OK 13 63 - 21 - 3.2/10288=2, 3.3/190=1...(8) QD1 ILE 67 - HG13 ILE 11 OK 13 68 - 19 - 2.1/10288=3, ~8766=1...(4) QD2 LEU 109 - HG13 ILE 11 OK 12 98 - 12 - 3033/3.2=1, 175/1.8=1 HG2 LYS 52 - HG LEU 17 poor 4 34 - 11 - QG2 VAL 69 - HG LEU 17 lone 2 45 - 4 - QD1 ILE 23 - HG LEU 17 lone 2 46 - 4 - QG2 ILE 28 - HG LEU 17 lone 1 43 - 3 - QG1 VAL 29 - HG LEU 17 lone 1 45 - 3 - QD2 LEU 109 - HG LEU 17 lone 1 46 - 3 - HB3 LEU 55 - HG LEU 17 lone 1 49 - 2 - QD2 LEU 36 - HG LEU 17 lone 1 37 - 2 - QG2 ILE 90 - HG LEU 17 lone 1 44 - 2 - QD1 ILE 67 - HG LEU 17 lone 1 27 - 3 - QG2 ILE 23 - HG LEU 17 lone 1 25 - 2 - Peak 184 from cnoeabs.peaks (9.16, 1.42, 27.04 ppm; 3.99 A): 3 out of 6 assignments used, quality = 0.94: * H LEU 12 + HG13 ILE 11 OK 76 100 - 76 - 6096/3.8=23, 6099/1.8=21...(12) H GLN 27 + HG13 ILE 11 OK 64 95 - 67 - 176/1.8=13, 160/2.9=12...(15) H TRP 16 + HG13 ILE 11 OK 33 97 - 33 - 176/1.8=7, 168/3.2=6...(8) H LEU 12 - HG LEU 17 OK 16 49 - 33 - 6104/3.0=7, 8845/2.1=5...(14) H GLN 27 - HG LEU 17 OK 12 43 - 29 - 8845/2.1=4, 209/3.0=3...(10) H TRP 16 - HG LEU 17 poor 9 45 - 21 - 8845/2.1=4, 4.6/6186=4...(8) Peak 185 from cnoeabs.peaks (8.97, 0.77, 13.56 ppm; 3.80 A): 3 out of 8 assignments used, quality = 0.96: * H ILE 11 + QD1 ILE 11 OK 88 100 - 88 - 4.9=46, 6090/2.1=20...(17) H ASP 26 + QD1 ILE 11 OK 51 73 - 69 - 3.0/8063=9, 169/2.1=9...(18) H ASN 71 + QD1 ILE 11 OK 41 81 - 51 - 4.9/8935=8, 177/2.1=6...(16) H GLY 30 - QD1 ILE 11 OK 28 75 - 37 - 169/2.1=6, 161/2.9=5...(12) H ILE 11 - QD1 ILE 23 OK 24 95 - 25 - 6092=3, 3.0/186=3...(9) H ASN 71 - QD1 ILE 23 OK 15 73 - 20 - 4.9/8935=6, 3.6/10837=3...(5) H GLY 30 - QD1 ILE 23 OK 15 68 - 22 - 2.9/8199=5, 2.9/8202=4...(6) H ASP 26 - QD1 ILE 23 OK 11 66 - 17 - 3.0/8063=2, 6313/2.1=2...(7) Peak 186 from cnoeabs.peaks (4.57, 0.77, 13.56 ppm; 3.62 A): 2 out of 12 assignments used, quality = 0.95: * HA ILE 11 + QD1 ILE 11 OK 93 100 - 93 - 4.2=66, 162/2.9=17...(21) HA THR 8 + QD1 ILE 11 OK 35 87 - 40 - 8687=6, 170/2.1=5...(15) HA ASN 71 - QD1 ILE 11 OK 30 85 - 36 - 170/2.1=5, 162/2.9=4...(14) HA ILE 11 - QD1 ILE 23 OK 22 95 - 23 - 3.8/189=3, 151=3...(7) HA ASP 18 - QD1 ILE 11 OK 20 96 - 21 - 170/2.1=3, 162/2.9=3...(6) HB THR 37 - QD1 ILE 11 OK 14 90 - 16 - 9193/2.9=3, 170/2.1=2...(8) HA ASP 65 - QD1 ILE 11 OK 11 88 - 12 - 170/2.1=2, 178/2.1=1...(6) HA ASN 71 - QD1 ILE 23 poor 8 77 - 11 - 2.9/650=2, 8923/5.0=1 HB THR 37 - QD1 ILE 23 lone 7 82 - 8 - ~8263=1, ~10770=1, ~11012=1 HA THR 8 - QD1 ILE 23 lone 5 79 - 7 - 8687=2 HA ASP 65 - QD1 ILE 23 lone 5 80 - 6 - 8924/5.0=1 HA ASP 18 - QD1 ILE 23 lone 3 89 - 3 - Peak 187 from cnoeabs.peaks (1.63, 0.77, 13.56 ppm; 2.84 A): 3 out of 24 assignments used, quality = 0.96: * HB ILE 11 + QD1 ILE 11 OK 84 100 - 84 - 3.2=68, 2.1/167=9...(18) HB ILE 28 + QD1 ILE 11 OK 61 99 - 62 - 754=7, 171/2.1=5...(31) HB2 LEU 70 + QD1 ILE 11 OK 32 85 - 37 - 3.1/8935=7, 2.9/10837=3...(15) HB2 GLN 50 - QD1 ILE 11 OK 30 100 - 30 - 1.8/189=5, 171/2.1=3...(13) HB ILE 11 - QD1 ILE 23 OK 23 95 - 24 - 2.9/189=3, 159=3...(9) HB2 LEU 55 - QD1 ILE 23 OK 23 74 - 31 - 1665=2, 3.0/645=2...(13) HD2 LYS 31 - QD1 ILE 11 OK 16 100 - 16 - 179/2.1=2, 171/2.1=1...(4) HD3 LYS 31 - QD1 ILE 11 OK 16 100 - 16 - 179/2.1=2, 171/2.1=1...(4) HB ILE 28 - QD1 ILE 23 OK 16 92 - 17 - 754=2, 2.1/625=1 HG13 ILE 67 - QD1 ILE 11 OK 14 71 - 20 - 4.0/8058=2, ~10288=2...(8) HB2 LEU 55 - QD1 ILE 11 OK 14 82 - 17 - 1665=1, 171/2.1=1...(4) HG13 ILE 67 - QD1 ILE 23 OK 13 64 - 21 - 4.0/8058=2, 1.8/648=2...(5) HB2 LEU 70 - QD1 ILE 23 OK 13 77 - 16 - 3.1/8935=5, 2.9/10837=2...(4) HD2 LYS 58 - QD1 ILE 11 lone 9 99 - 9 - HB3 LYS 13 - QD1 ILE 11 poor 9 75 - 11 - ~8053=1, 163/2.9=1 HB3 PRO 43 - QD1 ILE 11 lone 4 99 - 4 - HB2 ARG 44 - QD1 ILE 11 lone 4 99 - 4 - HD2 LYS 58 - QD1 ILE 23 lone 4 93 - 4 - HB2 GLN 50 - QD1 ILE 23 lone 3 95 - 4 - 4.6/8907=1 HB3 PRO 43 - QD1 ILE 23 lone 3 93 - 3 - HD2 LYS 31 - QD1 ILE 23 lone 2 94 - 3 - HD3 LYS 31 - QD1 ILE 23 lone 2 94 - 3 - HB3 LYS 13 - QD1 ILE 23 lone 2 68 - 3 - HB2 ARG 44 - QD1 ILE 23 lone 1 93 - 1 - Peak 188 from cnoeabs.peaks (0.85, 0.77, 13.56 ppm; 2.40 A): 5 out of 28 assignments used, quality = 0.91: * QG2 ILE 11 + QD1 ILE 11 OK 75 100 - 75 - 2.9=55, 165/2.1=12...(15) QD1 LEU 12 + QD1 ILE 11 OK 23 100 - 23 - 9402=3, 2.1/8546=2...(11) QD2 LEU 17 + QD1 ILE 11 OK 23 99 - 23 - 172/2.1=2, 3.1/10311=2...(6) QD1 LEU 51 + QD1 ILE 23 OK 23 95 - 24 - 2.1/8144=4, 9402=2...(11) QD1 LEU 17 + QD1 ILE 11 OK 21 96 - 22 - 172/2.1=2, 3.1/10311=2...(7) QD1 LEU 12 - QD1 ILE 23 OK 19 95 - 20 - 8155/4.2=2, 2.1/8546=2...(9) QG2 ILE 11 - QD1 ILE 23 OK 17 95 - 18 - 167=3, 3.2/189=2...(4) QD1 LEU 51 - QD1 ILE 11 OK 14 100 - 14 - 2.1/8144=2, 9402=2...(4) QG2 VAL 25 - QD1 ILE 23 OK 14 95 - 14 - 8155/4.2=3, 673/2.1=1...(5) QD1 LEU 109 - QD1 ILE 11 OK 14 99 - 14 - 3040=3, 3.1/3008=1...(5) HB2 LYS 84 - QD1 ILE 23 OK 13 91 - 14 - 1.8/11180=2, 3.0/8919=2 QG2 VAL 25 - QD1 ILE 11 OK 13 100 - 13 - 4.1/185=1, 172/2.1=1...(4) QD1 LEU 109 - QD1 ILE 23 poor 10 93 - 11 - 3040=3, 2.1/8057=1...(4) HG LEU 15 - QD1 ILE 23 lone 9 93 - 10 - QG2 VAL 102 - QD1 ILE 11 lone 7 98 - 7 - QG1 VAL 103 - QD1 ILE 11 lone 7 92 - 8 - ~10720=1 HB2 LYS 84 - QD1 ILE 11 lone 6 98 - 7 - HG LEU 15 - QD1 ILE 11 lone 6 99 - 6 - QD2 LEU 17 - QD1 ILE 23 lone 4 94 - 4 - HD2 LYS 98 - QD1 ILE 23 lone 4 89 - 4 - HD2 LYS 98 - QD1 ILE 11 lone 3 96 - 4 - QG2 VAL 102 - QD1 ILE 23 lone 3 92 - 4 - QD1 LEU 17 - QD1 ILE 23 lone 3 89 - 3 - QG1 VAL 6 - QD1 ILE 11 lone 2 99 - 2 - QG2 VAL 6 - QD1 ILE 11 lone 2 98 - 2 - QG1 VAL 103 - QD1 ILE 23 lone 1 84 - 2 - QG1 VAL 6 - QD1 ILE 23 lone 1 94 - 1 - QG2 VAL 6 - QD1 ILE 23 lone 1 91 - 1 - Peak 189 from cnoeabs.peaks (1.05, 0.77, 13.56 ppm; 2.58 A): 1 out of 8 assignments used, quality = 1.00: * HG12 ILE 11 + QD1 ILE 11 OK 100 100 - 100 - 2.1=100 HB3 GLN 50 - QD1 ILE 11 OK 25 94 - 27 - 181/2.1=4, 165/2.9=4...(12) QG2 THR 33 - QD1 ILE 11 OK 23 75 - 30 - 8214=6, 9106/2.1=5...(11) HG12 ILE 11 - QD1 ILE 23 OK 21 95 - 22 - 175=3, 1.8/190=2...(7) QG2 THR 8 - QD1 ILE 11 OK 12 65 - 18 - 165/2.9=2, 3.2/8687=2...(8) QG2 THR 33 - QD1 ILE 23 lone 7 68 - 10 - 8214=2, 3.2/11213=2...(4) HB3 GLN 50 - QD1 ILE 23 lone 3 87 - 3 - QG2 THR 8 - QD1 ILE 23 lone 2 58 - 3 - Peak 190 from cnoeabs.peaks (1.42, 0.77, 13.56 ppm; 2.51 A): 1 out of 22 assignments used, quality = 1.00: * HG13 ILE 11 + QD1 ILE 11 OK 100 100 - 100 - 2.1=100 HG LEU 70 - QD1 ILE 11 OK 33 100 - 33 - 2.1/8935=5, 11285=4...(12) QB ALA 47 - QD1 ILE 11 OK 30 100 - 30 - 8306/2.1=6, 8303=6...(9) HG13 ILE 11 - QD1 ILE 23 OK 22 95 - 24 - 1.8/189=3, 183=3...(7) QB ALA 47 - QD1 ILE 23 OK 18 95 - 19 - 8305/2.1=5, 8303=4...(7) HB3 LYS 52 - QD1 ILE 23 OK 18 74 - 24 - 1.8/8144=4, ~8142=2...(7) HB3 LYS 52 - QD1 ILE 11 OK 17 82 - 20 - 1.8/8144=3, 174/2.1=2...(4) HG LEU 17 - QD1 ILE 11 OK 15 59 - 26 - 3.0/10311=2, 174/2.1=2...(10) HG LEU 70 - QD1 ILE 23 OK 14 95 - 15 - 2.1/8935=4, 11285=2, ~10485=1 HG2 LYS 31 - QD1 ILE 11 OK 13 100 - 12 - 174/2.1=1, 3.9/9095=1 HB ILE 77 - QD1 ILE 23 OK 12 53 - 23 - 2.1/8936=6, 3.2/8546=4...(8) HB2 LYS 88 - QD1 ILE 23 OK 11 68 - 17 - 3405/2.1=2, 1.8/647=1...(6) HB2 LEU 36 - QD1 ILE 23 OK 11 58 - 19 - 1.8/645=2, 8143/2.1=1...(4) HB2 LEU 36 - QD1 ILE 11 poor 8 65 - 12 - 1.8/645=1 HB ILE 77 - QD1 ILE 11 lone 6 59 - 10 - 2.1/8936=2, 3.2/8512=2 HB2 LYS 88 - QD1 ILE 11 lone 3 75 - 4 - HG2 LYS 31 - QD1 ILE 23 lone 2 95 - 2 - QB ALA 57 - QD1 ILE 11 lone 2 93 - 2 - HG LEU 17 - QD1 ILE 23 lone 2 53 - 3 - QB ALA 57 - QD1 ILE 23 lone 1 85 - 1 - QB ALA 3 - QD1 ILE 11 lone 0 63 - 0 - QB ALA 3 - QD1 ILE 23 lone 0 56 - 0 - Peak 191 from cnoeabs.peaks (0.77, 0.77, 13.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 11 + QD1 ILE 11 OK 100 100 - 100 QD1 ILE 23 + QD1 ILE 23 OK 92 92 - 100 Peak 192 from cnoeabs.peaks (9.16, 0.77, 13.56 ppm; 4.14 A): 3 out of 6 assignments used, quality = 0.96: * H LEU 12 + QD1 ILE 11 OK 79 100 - 79 - 6096/4.2=23, 6099/2.1=21...(15) H GLN 27 + QD1 ILE 11 OK 68 95 - 72 - 176/2.1=13, 168/2.9=13...(17) H TRP 16 + QD1 ILE 11 OK 34 97 - 35 - 168/2.9=7, 176/2.1=7...(7) H LEU 12 - QD1 ILE 23 OK 27 95 - 28 - 6101=4, 3.9/10311=3...(11) H GLN 27 - QD1 ILE 23 OK 19 88 - 22 - 3.6/8063=2, 9000=2...(6) H TRP 16 - QD1 ILE 23 OK 10 90 - 11 - 4.6/650=2, 4.6/648=1 Peak 193 from cnoeabs.peaks (9.16, 4.68, 54.08 ppm; 4.65 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 12 + HA LEU 12 OK 100 100 - 100 - 3.0=100 H GLN 27 - HA LEU 12 OK 44 95 - 46 - 4.7/10319=9, 201/3.0=8...(13) H TRP 16 - HA LEU 12 OK 43 97 - 44 - 201/3.0=8, 233/3.8=7...(14) Peak 194 from cnoeabs.peaks (4.68, 4.68, 54.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 12 + HA LEU 12 OK 100 100 - 100 Peak 195 from cnoeabs.peaks (1.18, 4.68, 54.08 ppm; 3.78 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 12 + HA LEU 12 OK 100 100 - 100 - 3.0=100 QD1 LEU 36 - HA LEU 12 OK 36 75 - 48 - 1058=5, 9142/3.0=5...(23) HG2 LYS 88 - HA LEU 12 OK 28 96 - 29 - 235/3.8=3, ~10086=3...(15) HG2 LYS 13 - HA LEU 12 OK 27 73 - 36 - 4.9/6111=12, 1.8/8789=5...(11) HG3 LYS 13 - HA LEU 12 OK 27 73 - 36 - 4.9/6111=12, 1.8/8789=5...(11) HG2 LYS 84 - HA LEU 12 OK 21 85 - 24 - 235/3.8=2, 3.0/197=2...(10) HB2 LYS 98 - HA LEU 12 OK 18 70 - 26 - ~8769=3, ~8768=3...(13) HD3 LYS 52 - HA LEU 12 OK 18 88 - 20 - 6103/3.0=2, ~8768=2...(8) HD2 LYS 84 - HA LEU 12 OK 16 92 - 17 - 235/3.8=2, 3.8/197=2...(7) Peak 196 from cnoeabs.peaks (1.86, 4.68, 54.08 ppm; 4.30 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LEU 12 + HA LEU 12 OK 100 100 - 100 - 3.0=100 HB2 LEU 17 + HA LEU 12 OK 62 100 - 63 - 3.0/10302=9, 6104/3.0=7...(27) HB VAL 76 - HA LEU 12 OK 45 95 - 47 - 9952/3.8=21, 204/3.0=7...(9) HB VAL 103 - HA LEU 12 OK 36 100 - 36 - 6113/3.6=6, 204/3.0=4...(12) HB3 GLN 96 - HA LEU 12 OK 14 99 - 14 - 236/3.8=2, 204/3.0=2...(6) HB2 GLN 89 - HA LEU 12 OK 13 100 - 13 - 4.7/7609=3, 204/3.0=1, 236/3.8=1 HB3 GLN 86 - HA LEU 12 OK 12 75 - 16 - 10670/3.0=2, 10669/3.7=2...(5) HB2 GLU 110 - HA LEU 12 lone 8 81 - 10 - ~10670=1 HB3 GLU 110 - HA LEU 12 lone 7 70 - 9 - 10670/3.0=1 HB3 ARG 44 - HA LEU 12 lone 5 90 - 5 - HB3 GLU 56 - HA LEU 12 lone 4 77 - 5 - HG3 PRO 35 - HA LEU 12 lone 3 61 - 5 - ~11002=1 HG3 GLU 56 - HA LEU 12 lone 3 71 - 4 - Peak 197 from cnoeabs.peaks (1.53, 4.68, 54.08 ppm; 4.35 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 12 + HA LEU 12 OK 100 100 - 100 - 3.7=100 QB ALA 73 - HA LEU 12 OK 42 100 - 42 - 8494/3.8=14, 8492/3.8=7...(10) HG LEU 109 - HA LEU 12 OK 38 100 - 38 - 223/3.8=6, 218=4...(18) HB3 LYS 84 - HA LEU 12 OK 34 99 - 34 - 237/3.8=3, 205/3.0=3...(16) HG LEU 36 - HA LEU 12 OK 33 61 - 54 - 2.1/1058=7, 2.1/1050=6...(23) HB3 LEU 109 - HA LEU 12 OK 33 82 - 40 - 3017/3.8=4, 3.0/218=3...(22) HD3 LYS 88 - HA LEU 12 OK 33 100 - 32 - 205/3.0=4, 3.0/195=3...(17) HD2 LYS 88 - HA LEU 12 OK 33 100 - 32 - 205/3.0=4, 3.0/195=3...(17) HB3 LEU 83 - HA LEU 12 OK 17 79 - 21 - 3.1/199=5, ~207=3...(10) HB3 LYS 58 - HA LEU 12 lone 4 85 - 5 - 6114/3.6=1 Peak 198 from cnoeabs.peaks (0.85, 4.68, 54.08 ppm; 3.00 A): 5 out of 14 assignments used, quality = 0.96: * QD1 LEU 12 + HA LEU 12 OK 68 100 - 68 - 3.8=49, ~6107=6...(11) QG2 ILE 11 + HA LEU 12 OK 53 100 - 53 - 168/3.0=11, 8055/3.0=7...(21) QG2 VAL 25 + HA LEU 12 OK 37 100 - 37 - 3.2/10292=11, 226=6...(11) QD2 LEU 17 + HA LEU 12 OK 33 100 - 33 - 10212/3.8=5, 10213/3.0=3...(13) QG2 VAL 102 + HA LEU 12 OK 31 100 - 32 - 10212/3.8=9, 10213/3.0=5...(11) QD1 LEU 17 - HA LEU 12 OK 30 99 - 30 - 4.0/10302=3, 476/3.0=3...(14) QD1 LEU 109 - HA LEU 12 OK 17 100 - 17 - 2.1/218=2, 3039/3.7=2...(7) HB2 LYS 84 - HA LEU 12 OK 17 99 - 17 - 1.8/197=2, 3219/3.7=1...(6) QG1 VAL 103 - HA LEU 12 OK 14 85 - 17 - 6115/3.6=2, 2.1/196=2...(7) HD2 LYS 98 - HA LEU 12 OK 13 91 - 14 - ~8769=2, ~8768=2...(5) QD1 LEU 51 - HA LEU 12 OK 12 99 - 12 - 226=2, 231/3.8=1...(5) HG LEU 15 - HA LEU 12 lone 6 100 - 6 - QG1 VAL 6 - HA LEU 12 lone 5 100 - 5 - 3.2/8670=1 QG2 VAL 6 - HA LEU 12 lone 5 99 - 5 - 3.2/8670=1 Peak 199 from cnoeabs.peaks (0.63, 4.68, 54.08 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 12 + HA LEU 12 OK 100 100 - 100 - 3.8=100 QD1 ILE 90 - HA LEU 12 OK 29 71 - 40 - 6107/3.0=6, 207/3.0=6...(15) QD1 LEU 83 - HA LEU 12 OK 25 84 - 29 - 207/3.0=6, 6107/3.0=5...(8) Peak 200 from cnoeabs.peaks (8.85, 4.68, 54.08 ppm; 3.21 A): 3 out of 5 assignments used, quality = 0.89: * H LYS 13 + HA LEU 12 OK 83 100 - 83 - 3.6=73, 6116/3.8=9...(9) H SER 105 + HA LEU 12 OK 25 99 - 25 - 7298=3, 10733/3.0=3...(9) H GLU 101 + HA LEU 12 OK 16 100 - 16 - 240/3.8=3, 8525/3.8=2...(7) H ALA 64 - HA LEU 12 lone 9 100 - 9 - 6108/3.0=1, 240/3.8=1...(6) H TRP 80 - HA LEU 12 lone 7 79 - 8 - 10002/3.8=2, 224/3.7=1...(4) Peak 201 from cnoeabs.peaks (9.16, 1.18, 43.12 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.98: * H LEU 12 + HB2 LEU 12 OK 98 100 - 98 - 3.9=95, 6104/1.8=19...(11) H GLN 27 - HB2 LEU 12 OK 32 95 - 34 - 193/3.0=5, 209/1.8=5...(12) H TRP 16 - HB2 LEU 12 OK 31 97 - 32 - 233/3.1=6, 193/3.0=5...(9) Peak 202 from cnoeabs.peaks (4.68, 1.18, 43.12 ppm; 4.09 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 12 + HB2 LEU 12 OK 100 100 - 100 - 3.0=100 HA SER 105 - HB2 LEU 12 OK 39 96 - 41 - 3.0/208=5, 10252/3.1=5...(15) HA ILE 90 - HB2 LEU 12 OK 37 100 - 37 - 4.2/207=5, 210/1.8=3...(17) HA TRP 16 - HB2 LEU 12 OK 30 85 - 35 - 2.9/201=6, ~233=3...(15) HA LEU 36 - HB2 LEU 12 OK 29 77 - 38 - ~8777=4, 6102/3.9=3...(17) HA ASN 108 - HB2 LEU 12 OK 13 100 - 13 - 10736/3.1=3, 234/3.1=1...(5) HA HIS 7 - HB2 LEU 12 OK 13 100 - 12 - 8678/3.1=1, 234/3.1=1...(5) Peak 203 from cnoeabs.peaks (1.18, 1.18, 43.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 12 + HB2 LEU 12 OK 100 100 - 100 Peak 204 from cnoeabs.peaks (1.86, 1.18, 43.12 ppm; 3.25 A): 3 out of 13 assignments used, quality = 1.00: * HB3 LEU 12 + HB2 LEU 12 OK 100 100 - 100 - 1.8=100 HB VAL 76 + HB2 LEU 12 OK 50 95 - 53 - 9952/3.1=14, ~8072=9...(18) HB2 LEU 17 + HB2 LEU 12 OK 47 100 - 47 - 211=5, 215/3.1=5...(21) HB VAL 103 - HB2 LEU 12 OK 31 100 - 32 - 2.1/10839=5, 2.1/10839=4...(13) HB3 GLN 96 - HB2 LEU 12 OK 14 99 - 14 - 236/3.1=1, ~8777=1, ~2644=1 HB3 GLN 86 - HB2 LEU 12 OK 11 75 - 15 - 10670=1, 10669/3.0=1 HB2 GLN 89 - HB2 LEU 12 lone 10 100 - 10 - 4.0/7570=1 HB2 GLU 110 - HB2 LEU 12 lone 7 81 - 8 - HB3 GLU 110 - HB2 LEU 12 lone 5 70 - 7 - HB3 ARG 44 - HB2 LEU 12 lone 3 90 - 3 - HB3 GLU 56 - HB2 LEU 12 lone 3 77 - 3 - HG3 GLU 56 - HB2 LEU 12 lone 2 71 - 3 - HG3 PRO 35 - HB2 LEU 12 lone 2 61 - 3 - Peak 205 from cnoeabs.peaks (1.53, 1.18, 43.12 ppm; 4.02 A): 6 out of 10 assignments used, quality = 1.00: * HG LEU 12 + HB2 LEU 12 OK 100 100 - 100 - 3.0=100 QB ALA 73 + HB2 LEU 12 OK 68 100 - 68 - 8494/3.1=15, ~8490=9...(25) HG LEU 109 + HB2 LEU 12 OK 48 100 - 48 - 223/3.1=6, 219=4...(26) HD2 LYS 88 + HB2 LEU 12 OK 47 100 - 47 - 3.0/3439=4, 3.7/3406=3...(26) HD3 LYS 88 + HB2 LEU 12 OK 47 100 - 47 - 3.0/3439=4, 3.7/3406=3...(26) HB3 LYS 84 + HB2 LEU 12 OK 46 99 - 47 - 237/3.1=4, 11181/3.1=3...(25) HB3 LEU 109 - HB2 LEU 12 OK 40 82 - 49 - 3017/3.1=4, 237/3.1=3...(28) HG LEU 36 - HB2 LEU 12 OK 29 61 - 48 - 2.1/10842=4, ~1058=4...(21) HB3 LEU 83 - HB2 LEU 12 OK 21 79 - 27 - 3.1/207=5, ~215=2...(10) HB3 LYS 58 - HB2 LEU 12 lone 6 85 - 6 - Peak 206 from cnoeabs.peaks (0.85, 1.18, 43.12 ppm; 3.22 A): 4 out of 14 assignments used, quality = 1.00: * QD1 LEU 12 + HB2 LEU 12 OK 100 100 - 100 - 3.1=100 QG2 VAL 102 + HB2 LEU 12 OK 56 100 - 56 - 10212/3.1=14, 10213=9...(19) QG2 ILE 11 + HB2 LEU 12 OK 51 100 - 51 - 8055/1.8=10, 168/3.9=9...(15) QD2 LEU 17 + HB2 LEU 12 OK 46 100 - 46 - 10212/3.1=8, 10213=6...(18) QD1 LEU 17 - HB2 LEU 12 OK 41 99 - 42 - 2.1/10213=5, 476/1.8=4...(18) QG2 VAL 25 - HB2 LEU 12 OK 39 100 - 40 - ~10292=4, 231/3.1=4...(16) QD1 LEU 109 - HB2 LEU 12 OK 30 100 - 30 - 2.1/205=2, 3039/3.0=2...(15) HB2 LYS 84 - HB2 LEU 12 OK 29 99 - 29 - 1.8/205=2, 3.0/3211=2...(11) HD2 LYS 98 - HB2 LEU 12 OK 27 91 - 29 - 3.0/8768=4, 3.0/8769=4...(11) QD1 LEU 51 - HB2 LEU 12 OK 20 99 - 20 - 2.1/8768=3, 231/3.1=2...(8) QG1 VAL 103 - HB2 LEU 12 OK 19 85 - 22 - 2.1/204=3, ~10840=3...(9) HG LEU 15 - HB2 LEU 12 lone 8 100 - 8 - QG1 VAL 6 - HB2 LEU 12 lone 6 100 - 6 - QG2 VAL 6 - HB2 LEU 12 lone 6 99 - 5 - Peak 207 from cnoeabs.peaks (0.63, 1.18, 43.12 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 12 + HB2 LEU 12 OK 100 100 - 100 - 3.1=100 QD1 ILE 90 - HB2 LEU 12 OK 26 71 - 36 - 215/1.8=5, 199/3.0=4...(16) QD1 LEU 83 - HB2 LEU 12 OK 24 84 - 28 - 215/1.8=4, 199/3.0=3...(10) Peak 208 from cnoeabs.peaks (8.85, 1.18, 43.12 ppm; 4.94 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 13 + HB2 LEU 12 OK 100 100 - 100 - 4.5=100 H SER 105 + HB2 LEU 12 OK 51 99 - 52 - 7298/3.0=9, 10733/3.9=9...(12) H GLU 101 - HB2 LEU 12 OK 41 100 - 41 - 240/3.1=8, 8525/3.1=6...(11) H ALA 64 - HB2 LEU 12 OK 24 100 - 24 - 240/3.1=4, 200/3.0=3...(7) H TRP 80 - HB2 LEU 12 OK 20 79 - 25 - 10002/3.1=6, 224/3.0=3...(8) Peak 209 from cnoeabs.peaks (9.16, 1.86, 43.12 ppm; 3.95 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 12 + HB3 LEU 12 OK 100 100 - 100 - 3.9=100 H LEU 12 - HB2 LEU 17 OK 43 89 - 49 - 6104=9, 4.3/8055=7...(16) H GLN 27 - HB3 LEU 12 OK 35 95 - 37 - 201/1.8=8, 193/3.0=5...(10) H TRP 16 - HB3 LEU 12 OK 34 97 - 35 - 201/1.8=8, 233/3.1=6...(9) H GLN 27 - HB2 LEU 17 OK 26 80 - 33 - 6325/3.0=4, 8845/3.1=4...(14) H TRP 16 - HB2 LEU 17 OK 13 83 - 16 - 8845/3.1=4, 6161/3.1=2...(4) Peak 210 from cnoeabs.peaks (4.68, 1.86, 43.12 ppm; 4.55 A): 3 out of 14 assignments used, quality = 1.00: * HA LEU 12 + HB3 LEU 12 OK 100 100 - 100 - 3.0=100 HA LEU 12 + HB2 LEU 17 OK 60 89 - 68 - 196=10, 10302/3.0=10...(28) HA SER 105 + HB3 LEU 12 OK 47 96 - 49 - 202/1.8=7, 10252/3.1=6...(20) HA ILE 90 - HB3 LEU 12 OK 44 100 - 45 - 202/1.8=6, 4.2/215=4...(18) HA TRP 16 - HB3 LEU 12 OK 36 85 - 42 - 2.9/209=5, 202/1.8=5...(16) HA LEU 36 - HB3 LEU 12 OK 34 77 - 44 - 202/1.8=5, ~8777=5...(18) HA ASN 108 - HB3 LEU 12 OK 17 100 - 17 - 10736/3.1=4, 202/1.8=2...(7) HA HIS 7 - HB3 LEU 12 OK 16 100 - 16 - 202/1.8=2, 8678/3.1=2...(5) HA HIS 7 - HB2 LEU 17 OK 15 88 - 17 - 10302/3.0=3, 8678/3.1=2...(8) HA ASN 108 - HB2 LEU 17 OK 14 88 - 16 - 10736/3.1=3, 10736/3.1=3...(6) HA TRP 16 - HB2 LEU 17 OK 12 70 - 17 - ~8845=3, 2.9/209=2...(6) HA LEU 36 - HB2 LEU 17 poor 9 62 - 14 - 10302/3.0=5, 6175/4.0=2...(4) HA SER 105 - HB2 LEU 17 poor 9 82 - 11 - 10252/3.1=1, ~10301=1, 3.0/216=1 HA ILE 90 - HB2 LEU 17 lone 5 88 - 6 - Peak 211 from cnoeabs.peaks (1.18, 1.86, 43.12 ppm; 3.32 A): 1 out of 18 assignments used, quality = 1.00: * HB2 LEU 12 + HB3 LEU 12 OK 100 100 - 100 - 1.8=100 HB2 LEU 12 - HB2 LEU 17 OK 44 89 - 50 - 204=8, 3.1/215=5...(21) HG2 LYS 88 - HB3 LEU 12 OK 32 96 - 33 - 1.8/10086=4, 235/3.1=3...(17) QD1 LEU 36 - HB3 LEU 12 OK 28 75 - 37 - 1058/3.0=4, 9142/3.9=3...(19) HG2 LYS 84 - HB3 LEU 12 OK 25 85 - 29 - 235/3.1=2, 195/3.0=2...(10) HB2 LYS 98 - HB3 LEU 12 OK 24 70 - 35 - ~8769=3, ~8768=3...(15) HG2 LYS 13 - HB3 LEU 12 OK 23 73 - 32 - 1.8/8539=3, 285/4.5=3...(12) HG3 LYS 13 - HB3 LEU 12 OK 23 73 - 32 - 1.8/8539=3, 274/4.5=3...(12) HD2 LYS 84 - HB3 LEU 12 OK 21 92 - 23 - 235/3.1=2, 3.8/213=1...(5) HD3 LYS 52 - HB3 LEU 12 OK 21 88 - 24 - ~8768=2, 235/3.1=2...(11) HG2 LYS 84 - HB2 LEU 17 OK 16 70 - 22 - 10213/3.1=2, ~462=2...(5) HD2 LYS 84 - HB2 LEU 17 OK 15 77 - 20 - 10213/3.1=2, ~462=2...(4) HD3 LYS 52 - HB2 LEU 17 OK 13 73 - 18 - 1571/4.6=1, ~462=1...(4) HG2 LYS 88 - HB2 LEU 17 lone 7 81 - 9 - 1.8/10086=1 QD1 LEU 36 - HB2 LEU 17 lone 5 60 - 9 - 9158/3.0=1, ~9160=1 HG2 LYS 13 - HB2 LEU 17 lone 4 59 - 7 - 4.9/6113=1 HG3 LYS 13 - HB2 LEU 17 lone 4 59 - 7 - 4.9/6113=1 HB2 LYS 98 - HB2 LEU 17 lone 4 55 - 7 - Peak 212 from cnoeabs.peaks (1.86, 1.86, 43.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 12 + HB3 LEU 12 OK 100 100 - 100 HB2 LEU 17 + HB2 LEU 17 OK 88 88 - 100 Peak 213 from cnoeabs.peaks (1.53, 1.86, 43.12 ppm; 4.14 A): 7 out of 20 assignments used, quality = 1.00: * HG LEU 12 + HB3 LEU 12 OK 100 100 - 100 - 3.0=100 QB ALA 73 + HB3 LEU 12 OK 70 100 - 70 - 8494/3.1=16, ~8490=10...(23) HG LEU 12 + HB2 LEU 17 OK 53 89 - 60 - 2.1/215=9, ~10212=7...(27) HG LEU 109 + HB3 LEU 12 OK 49 100 - 49 - 223/3.1=6, 220=4...(26) HD2 LYS 88 + HB3 LEU 12 OK 48 100 - 48 - 3.0/10086=4, 205/1.8=4...(26) HD3 LYS 88 + HB3 LEU 12 OK 48 100 - 48 - 3.0/10086=4, 205/1.8=4...(26) HB3 LYS 84 + HB3 LEU 12 OK 47 99 - 48 - 205/1.8=4, 237/3.1=4...(23) HB3 LEU 109 - HB3 LEU 12 OK 42 82 - 51 - 3017/3.1=4, 205/1.8=4...(31) HG LEU 36 - HB3 LEU 12 OK 31 61 - 51 - ~1058=4, ~8777=4...(22) HB3 LYS 84 - HB2 LEU 17 OK 30 86 - 35 - 3229/3.1=3, ~462=2...(16) QB ALA 73 - HB2 LEU 17 OK 25 88 - 29 - 2.1/2326=4, ~465=2...(14) HB3 LEU 83 - HB3 LEU 12 OK 22 79 - 28 - 3.1/215=4, ~207=4...(10) HD3 LYS 88 - HB2 LEU 17 OK 10 87 - 11 - 3.0/10086=1, 3.7/10077=1 HD2 LYS 88 - HB2 LEU 17 OK 10 87 - 11 - 3.0/10086=1, 3.7/10077=1 HG LEU 109 - HB2 LEU 17 lone 7 87 - 8 - HB3 LEU 109 - HB2 LEU 17 lone 6 67 - 9 - HG LEU 36 - HB2 LEU 17 poor 5 48 - 11 - ~9158=2, ~9160=2, ~9155=1 HB3 LYS 58 - HB3 LEU 12 lone 5 85 - 6 - HB3 LEU 83 - HB2 LEU 17 lone 4 64 - 7 - HB3 LYS 58 - HB2 LEU 17 lone 3 70 - 4 - Peak 214 from cnoeabs.peaks (0.85, 1.86, 43.12 ppm; 3.00 A): 5 out of 28 assignments used, quality = 1.00: * QD1 LEU 12 + HB3 LEU 12 OK 92 100 - 92 - 3.1=90, 227/1.8=7...(6) QD2 LEU 17 + HB2 LEU 17 OK 81 88 - 92 - 3.1=88, 483/3.0=10...(9) QD1 LEU 17 + HB2 LEU 17 OK 78 86 - 91 - 3.1=88, 475/3.0=8...(9) QG2 VAL 102 + HB3 LEU 12 OK 50 100 - 50 - 10212/3.1=12, ~8526=7...(17) QG2 ILE 11 + HB3 LEU 12 OK 48 100 - 49 - 8055=11, 168/3.9=8...(15) QD2 LEU 17 - HB3 LEU 12 OK 42 100 - 42 - 10212/3.1=7, 10213/1.8=5...(16) QD1 LEU 17 - HB3 LEU 12 OK 38 99 - 39 - 476=4, 3.1/460=3...(17) QG2 ILE 11 - HB2 LEU 17 OK 38 88 - 44 - 8055=10, 11205/1.8=5...(17) QG2 VAL 25 - HB3 LEU 12 OK 33 100 - 33 - ~10292=4, 231/3.1=4...(14) QD1 LEU 12 - HB2 LEU 17 OK 31 89 - 36 - 2.1/215=5, 228=4...(13) HB2 LYS 84 - HB3 LEU 12 OK 28 99 - 28 - 206/1.8=2, 238/3.1=2...(9) HG LEU 15 - HB2 LEU 17 OK 26 88 - 30 - ~10210=4, 476=4...(12) QD1 LEU 109 - HB3 LEU 12 OK 26 100 - 26 - 3039/3.0=2, 206/1.8=2...(11) HD2 LYS 98 - HB3 LEU 12 OK 22 91 - 25 - ~8769=2, ~8768=2...(8) QG1 VAL 103 - HB3 LEU 12 OK 21 85 - 24 - 2907=3, 2.1/2912=3...(9) QG2 VAL 102 - HB2 LEU 17 OK 17 87 - 20 - 2.1/10208=2, 483/3.0=2...(9) QD1 LEU 51 - HB3 LEU 12 OK 16 99 - 16 - 231/3.1=2, ~8768=2...(4) HB2 LYS 84 - HB2 LEU 17 OK 15 87 - 18 - 464/1.8=1, ~462=1 QG1 VAL 103 - HB2 LEU 17 poor 9 70 - 12 - 3.2/2897=2, 2907=2...(4) HG LEU 15 - HB3 LEU 12 lone 7 100 - 7 - QD1 LEU 51 - HB2 LEU 17 lone 6 85 - 7 - QG1 VAL 6 - HB3 LEU 12 lone 5 100 - 5 - QG2 VAL 6 - HB3 LEU 12 lone 5 99 - 5 - QG2 VAL 25 - HB2 LEU 17 lone 5 89 - 6 - HD2 LYS 98 - HB2 LEU 17 lone 4 75 - 6 - QD1 LEU 109 - HB2 LEU 17 lone 3 88 - 4 - QG1 VAL 6 - HB2 LEU 17 lone 2 88 - 3 - QG2 VAL 6 - HB2 LEU 17 lone 2 87 - 3 - Peak 215 from cnoeabs.peaks (0.63, 1.86, 43.12 ppm; 3.59 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 12 + HB3 LEU 12 OK 100 100 - 100 - 3.1=100 QD2 LEU 12 + HB2 LEU 17 OK 47 89 - 53 - 10212/3.1=10, 236=8...(21) QD1 ILE 90 - HB3 LEU 12 OK 28 71 - 39 - 207/1.8=6, 199/3.0=4...(16) QD1 LEU 83 - HB3 LEU 12 OK 25 84 - 29 - 207/1.8=6, 199/3.0=4...(8) QD1 LEU 83 - HB2 LEU 17 lone 5 68 - 7 - 10212/3.1=1 QD1 ILE 90 - HB2 LEU 17 lone 3 57 - 6 - Peak 216 from cnoeabs.peaks (8.85, 1.86, 43.12 ppm; 4.83 A): 2 out of 10 assignments used, quality = 1.00: * H LYS 13 + HB3 LEU 12 OK 100 100 - 100 - 4.5=100 H SER 105 + HB3 LEU 12 OK 51 99 - 52 - 7298/3.0=9, 208/1.8=8...(12) H GLU 101 - HB3 LEU 12 OK 41 100 - 41 - 240/3.1=7, 208/1.8=7...(9) H LYS 13 - HB2 LEU 17 OK 34 89 - 39 - 3.6/196=7, 4.6/6104=6...(10) H GLU 101 - HB2 LEU 17 OK 25 89 - 28 - 10301/3.1=6, 8525/3.1=4...(10) H ALA 64 - HB3 LEU 12 OK 25 100 - 25 - 208/1.8=4, 240/3.1=4...(7) H TRP 80 - HB3 LEU 12 OK 21 79 - 26 - 10002/3.1=5, 208/1.8=3...(8) H ALA 64 - HB2 LEU 17 OK 20 88 - 22 - 10301/3.1=4, 9682/3.1=3...(9) H SER 105 - HB2 LEU 17 OK 12 85 - 14 - 10301/3.1=2, 11189/3.1=1 H TRP 80 - HB2 LEU 17 lone 5 64 - 9 - 10301/3.1=1 Peak 217 from cnoeabs.peaks (9.16, 1.53, 26.71 ppm; 5.47 A): 2 out of 9 assignments used, quality = 1.00: * H LEU 12 + HG LEU 12 OK 100 100 - 100 - 5.3=100 H TRP 16 + HG LEU 12 OK 49 97 - 51 - 233/2.1=12, 201/3.0=9...(14) H LEU 12 - HG LEU 109 OK 45 100 - 45 - 4.7/223=7, 8067/3.7=6...(14) H GLN 27 - HG LEU 12 OK 44 95 - 47 - 201/3.0=9, 233/2.1=9...(9) H LEU 12 - HG LEU 36 OK 30 48 - 63 - 9142/2.1=14, 9140/3.0=8...(18) H GLN 27 - HG LEU 36 OK 29 42 - 70 - 9142/2.1=20, 8997/3.0=17...(10) H TRP 16 - HG LEU 36 OK 20 44 - 46 - 9142/2.1=12, 9140/3.0=7...(8) H GLN 27 - HG LEU 109 OK 13 94 - 13 - 8997/3.0=2, 3.6/11275=2 H TRP 16 - HG LEU 109 lone 7 96 - 8 - Peak 218 from cnoeabs.peaks (4.68, 1.53, 26.71 ppm; 3.93 A): 1 out of 21 assignments used, quality = 1.00: * HA LEU 12 + HG LEU 12 OK 100 100 - 100 - 3.7=100 HA LEU 12 - HG LEU 109 OK 34 100 - 35 - 3.8/223=5, 197=4...(18) HA SER 105 - HG LEU 12 OK 34 96 - 36 - 10252/2.1=5, 3.0/224=5...(16) HA LEU 36 - HG LEU 36 OK 31 31 - 100 - 3.7=100 HA ILE 90 - HG LEU 12 OK 29 100 - 29 - 202/3.0=4, 234/2.1=3...(12) HA TRP 16 - HG LEU 12 OK 24 85 - 29 - ~233=4, 234/2.1=3...(12) HA LEU 36 - HG LEU 12 OK 22 77 - 29 - ~8777=5, 202/3.0=3...(13) HA LEU 12 - HG LEU 36 OK 21 48 - 45 - 1058/2.1=5, ~9142=5...(23) HA ASN 108 - HG LEU 109 OK 21 99 - 21 - 3.6/3019=10, 10736/2.1=5...(4) HA LEU 36 - HG LEU 109 OK 17 76 - 23 - 1019/3.0=2, 1021/3.0=2...(13) HA ASN 108 - HG LEU 12 OK 14 100 - 14 - 10736/2.1=4, 3.6/3019=3...(6) HA ILE 90 - HG LEU 36 OK 12 48 - 26 - 3538/2.1=4, 1058/2.1=3...(13) HA HIS 7 - HG LEU 12 lone 9 100 - 9 - 8678/2.1=2, 202/3.0=1, 234/2.1=1 HA TRP 16 - HG LEU 36 poor 8 35 - 24 - 1058/2.1=4, ~9142=4...(9) HA ILE 90 - HG LEU 109 lone 4 99 - 4 - HA HIS 7 - HG LEU 109 lone 4 100 - 4 - HA SER 105 - HG LEU 109 lone 3 95 - 3 - HA TRP 16 - HG LEU 109 lone 3 84 - 3 - HA ASN 108 - HG LEU 36 lone 2 48 - 4 - 3.6/3019=1 HA HIS 7 - HG LEU 36 lone 2 48 - 3 - HA SER 105 - HG LEU 36 lone 1 43 - 2 - Peak 219 from cnoeabs.peaks (1.18, 1.53, 26.71 ppm; 3.81 A): 2 out of 27 assignments used, quality = 1.00: * HB2 LEU 12 + HG LEU 12 OK 100 100 - 100 - 3.0=100 HB2 LEU 12 + HG LEU 109 OK 46 100 - 46 - 3.1/223=5, 205=4...(20) HG2 LYS 88 - HG LEU 12 OK 40 96 - 42 - 235/2.1=4, 1.8/3441=3...(21) HG2 LYS 84 - HG LEU 12 OK 35 85 - 41 - 235/2.1=4, 3.0/3219=3...(24) HB2 LYS 98 - HG LEU 12 OK 31 70 - 45 - 3.0/8070=4, 235/2.1=4...(22) HD2 LYS 84 - HG LEU 12 OK 30 92 - 33 - 235/2.1=3, 3.8/3219=2...(14) QD1 LEU 36 - HG LEU 36 OK 30 30 - 100 - 2.1=100 HG2 LYS 84 - HG LEU 109 OK 29 84 - 35 - ~11180=4, 11183/2.1=4...(18) QD1 LEU 36 - HG LEU 12 OK 29 75 - 39 - 1058/3.7=4, ~8777=4...(18) HD3 LYS 52 - HG LEU 12 OK 25 88 - 28 - 235/2.1=3, 3.4/8070=2...(10) HG3 LYS 13 - HG LEU 12 OK 25 73 - 34 - 4.9/6114=6, 235/2.1=3...(17) HG2 LYS 13 - HG LEU 12 OK 25 73 - 34 - 4.9/6114=6, 235/2.1=3...(17) QD1 LEU 36 - HG LEU 109 OK 24 74 - 33 - 1059/3.0=2, 1061/3.0=2...(20) HD2 LYS 84 - HG LEU 109 OK 21 91 - 23 - 11183/2.1=3, ~11183=2...(9) HB2 LEU 12 - HG LEU 36 OK 20 48 - 43 - 10842/2.1=4, ~1058=4...(20) HG2 LYS 13 - HG LEU 36 OK 13 29 - 44 - ~1055=3, 1055/2.1=3...(28) HG3 LYS 13 - HG LEU 36 OK 13 29 - 44 - ~1055=3, 1055/2.1=3...(28) HG3 LYS 13 - HG LEU 109 OK 12 72 - 16 - 4.9/6114=2, ~3037=1...(6) HG2 LYS 13 - HG LEU 109 OK 12 72 - 16 - 4.9/6114=2, ~3037=1...(6) HD3 LYS 52 - HG LEU 36 OK 11 37 - 29 - ~1557=3, 1565/2.1=3...(14) HG2 LYS 88 - HG LEU 109 OK 10 94 - 11 - HD3 LYS 52 - HG LEU 109 lone 6 87 - 7 - HB2 LYS 98 - HG LEU 109 lone 3 68 - 4 - HG2 LYS 88 - HG LEU 36 lone 3 42 - 7 - ~10076=2, ~10873=1, ~10874=1 HB2 LYS 98 - HG LEU 36 lone 2 27 - 7 - HD2 LYS 84 - HG LEU 36 lone 2 40 - 4 - HG2 LYS 84 - HG LEU 36 lone 1 35 - 4 - Peak 220 from cnoeabs.peaks (1.86, 1.53, 26.71 ppm; 3.92 A): 4 out of 39 assignments used, quality = 1.00: * HB3 LEU 12 + HG LEU 12 OK 100 100 - 100 - 3.0=100 HB VAL 76 + HG LEU 12 OK 75 95 - 79 - 9952/2.1=26, ~8072=20...(22) HB2 LEU 17 + HG LEU 12 OK 55 100 - 55 - 215/2.1=9, 204/3.0=6...(26) HB3 LEU 12 + HG LEU 109 OK 45 100 - 46 - 3.1/223=6, 1.8/205=4...(25) HB VAL 103 - HG LEU 12 OK 30 100 - 31 - 204/3.0=4, ~10839=3...(11) HB3 LEU 12 - HG LEU 36 OK 22 48 - 47 - ~1058=4, ~8777=3...(21) HB3 GLN 96 - HG LEU 12 OK 20 99 - 20 - 236/2.1=3, ~8777=3...(8) HB3 GLN 86 - HG LEU 12 OK 18 75 - 23 - 10669=3, 10670/3.0=2...(9) HB VAL 76 - HG LEU 109 OK 15 94 - 16 - 9957=2, 9952/223=2...(6) HB2 GLN 89 - HG LEU 12 OK 13 100 - 13 - 236/2.1=1, 204/3.0=1, 4.0/7572=1 HG3 PRO 35 - HG LEU 36 OK 12 23 - 52 - ~8254=9, 11003/5.2=8...(15) HB2 GLU 110 - HG LEU 12 poor 10 81 - 12 - 1.8/10669=1, 3.6/3026=1 HB VAL 103 - HG LEU 109 lone 8 99 - 8 - 10713/3.0=2 HB3 GLU 110 - HG LEU 12 poor 8 70 - 11 - 10669=1, 3.6/3026=1, 10670/3.0=1 HB2 LEU 17 - HG LEU 109 lone 7 99 - 7 - HB VAL 76 - HG LEU 36 poor 6 42 - 15 - ~10930=2, ~8248=2...(7) HB2 GLU 110 - HG LEU 109 lone 6 79 - 8 - 3.6/3026=3, 3056/5.0=1 HB3 GLU 110 - HG LEU 109 lone 5 68 - 7 - 3.6/3026=3, 4.7/3019=1 HB2 LEU 17 - HG LEU 36 lone 5 48 - 10 - ~9158=2, ~9160=2, ~9155=1 HB3 GLN 96 - HG LEU 36 lone 5 46 - 10 - ~9162=1, ~9163=1...(4) HB3 ARG 44 - HG LEU 109 lone 4 88 - 4 - HB3 GLN 86 - HG LEU 109 lone 4 74 - 5 - HB3 ARG 44 - HG LEU 36 lone 4 38 - 9 - ~10871=1, ~10872=1 HB3 GLU 56 - HG LEU 12 lone 3 77 - 4 - HB3 ARG 44 - HG LEU 12 lone 3 90 - 3 - HG3 GLU 56 - HG LEU 12 lone 3 71 - 4 - HG3 PRO 35 - HG LEU 12 lone 3 61 - 4 - HB2 GLN 89 - HG LEU 109 lone 3 99 - 3 - HB VAL 103 - HG LEU 36 lone 3 47 - 5 - 8586/2.1=1 HB3 GLN 96 - HG LEU 109 lone 2 98 - 2 - HB3 GLU 56 - HG LEU 109 lone 1 76 - 2 - HB2 GLN 89 - HG LEU 36 lone 1 48 - 2 - HG3 GLU 56 - HG LEU 109 lone 1 70 - 1 - HB3 GLU 56 - HG LEU 36 lone 1 31 - 3 - HG3 PRO 35 - HG LEU 109 lone 1 60 - 1 - HB2 GLU 110 - HG LEU 36 lone 1 33 - 2 - HG3 GLU 56 - HG LEU 36 lone 1 28 - 2 - HB3 GLU 110 - HG LEU 36 lone 1 27 - 2 - HB3 GLN 86 - HG LEU 36 lone 0 30 - 1 - Peak 221 from cnoeabs.peaks (1.53, 1.53, 26.71 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HG LEU 12 + HG LEU 12 OK 100 100 - 100 HG LEU 109 + HG LEU 109 OK 99 99 - 100 HG LEU 36 - HG LEU 36 OK 23 23 - 100 Peak 222 from cnoeabs.peaks (0.85, 1.53, 26.71 ppm; 2.65 A): 2 out of 42 assignments used, quality = 1.00: * QD1 LEU 12 + HG LEU 12 OK 100 100 - 100 - 2.1=100 QD1 LEU 109 + HG LEU 109 OK 99 99 - 100 - 2.1=100 QG2 VAL 102 - HG LEU 12 OK 42 100 - 42 - 10212/2.1=12, ~8526=7...(14) QG2 ILE 11 - HG LEU 12 OK 30 100 - 30 - 8055/3.0=5, 168/5.3=3...(12) QD2 LEU 17 - HG LEU 12 OK 27 100 - 27 - 10212/2.1=7, 10213/3.0=3...(8) QD1 LEU 12 - HG LEU 109 OK 25 100 - 25 - 2.1/223=3, 3033/2.1=3...(8) QD1 LEU 17 - HG LEU 12 OK 24 99 - 25 - ~10212=3, 476/3.0=2...(8) QG2 VAL 25 - HG LEU 12 OK 24 100 - 24 - 231/2.1=4, 2.1/8944=3...(9) HB2 LYS 84 - HG LEU 12 OK 23 99 - 23 - 238/2.1=2, 3.0/3208=1...(7) QD1 LEU 109 - HG LEU 12 OK 22 100 - 22 - 3039=4, 2.1/3031=2...(8) HB2 LYS 84 - HG LEU 109 OK 22 99 - 22 - 3033/2.1=3, ~11180=3...(7) QD1 LEU 51 - HG LEU 109 OK 21 98 - 22 - 3033/2.1=3, 229=2...(6) HD2 LYS 98 - HG LEU 12 OK 17 91 - 19 - 3.0/8070=2, 238/2.1=1...(5) QD1 LEU 51 - HG LEU 12 OK 15 99 - 15 - 231/2.1=2, 2.1/8070=2...(4) QG2 ILE 11 - HG LEU 109 OK 14 99 - 14 - 3033/2.1=2, 3017/3.0=1...(5) QG2 VAL 25 - HG LEU 36 OK 14 48 - 29 - ~9170=4, ~8247=3...(15) QG2 VAL 102 - HG LEU 109 OK 12 99 - 12 - 3033/2.1=1, 3017/3.0=1 QG1 VAL 103 - HG LEU 12 OK 11 85 - 13 - 2907/3.0=1, ~10839=1, ~10840=1 QD1 LEU 12 - HG LEU 36 poor 9 48 - 19 - 10289/3.0=2, ~8777=2...(6) QD1 LEU 109 - HG LEU 36 poor 7 47 - 15 - 3038=2, 3037/3.0=2...(4) QG2 VAL 25 - HG LEU 109 lone 7 100 - 7 - QD1 LEU 51 - HG LEU 36 poor 6 45 - 14 - 10289/3.0=1, ~8324=1 QG2 ILE 11 - HG LEU 36 poor 5 47 - 12 - 167/2.1=1, ~8757=1 HG LEU 15 - HG LEU 12 lone 5 100 - 5 - QD2 LEU 17 - HG LEU 109 lone 5 99 - 5 - QG1 VAL 6 - HG LEU 109 lone 4 99 - 4 - QG2 VAL 6 - HG LEU 109 lone 4 99 - 4 - HG LEU 15 - HG LEU 36 lone 4 47 - 8 - ~8251=3, ~8249=2 QD1 LEU 17 - HG LEU 109 lone 4 98 - 4 - QG1 VAL 6 - HG LEU 12 lone 3 100 - 3 - QG1 VAL 103 - HG LEU 109 lone 3 84 - 4 - QG2 VAL 6 - HG LEU 12 lone 3 99 - 3 - HD2 LYS 98 - HG LEU 109 lone 2 89 - 2 - HG LEU 15 - HG LEU 109 lone 2 99 - 2 - QG2 VAL 102 - HG LEU 36 lone 1 47 - 2 - QD2 LEU 17 - HG LEU 36 lone 1 48 - 2 - HD2 LYS 98 - HG LEU 36 lone 1 39 - 2 - QD1 LEU 17 - HG LEU 36 lone 1 46 - 2 - QG1 VAL 103 - HG LEU 36 lone 1 35 - 2 - HB2 LYS 84 - HG LEU 36 lone 1 46 - 1 - QG1 VAL 6 - HG LEU 36 lone 0 48 - 1 - QG2 VAL 6 - HG LEU 36 lone 0 46 - 1 - Peak 223 from cnoeabs.peaks (0.63, 1.53, 26.71 ppm; 3.40 A): 1 out of 9 assignments used, quality = 1.00: * QD2 LEU 12 + HG LEU 12 OK 100 100 - 100 - 2.1=100 QD2 LEU 12 - HG LEU 109 OK 38 100 - 38 - 237=5, 237/3.0=2...(16) QD1 LEU 83 - HG LEU 12 OK 24 84 - 28 - 207/3.0=4, 231/2.1=3...(11) QD1 ILE 90 - HG LEU 12 OK 23 71 - 32 - 207/3.0=4, 215/3.0=3...(11) QD2 LEU 12 - HG LEU 36 OK 15 48 - 32 - 8777/3.0=6, 235/2.1=3...(10) QD1 LEU 83 - HG LEU 109 OK 11 82 - 13 - 10569/2.1=2, 2.1/10564=1 QD1 LEU 83 - HG LEU 36 poor 5 34 - 14 - 10569/2.1=2, ~10570=2...(6) QD1 ILE 90 - HG LEU 36 poor 5 28 - 17 - ~8253=1, ~9169=1...(5) QD1 ILE 90 - HG LEU 109 lone 3 70 - 4 - Peak 224 from cnoeabs.peaks (8.85, 1.53, 26.71 ppm; 4.01 A): 7 out of 15 assignments used, quality = 0.92: * H LYS 13 + HG LEU 12 OK 64 100 - 64 - 6116/2.1=21, 6111/3.7=19...(7) H SER 105 + HG LEU 12 OK 38 99 - 39 - 240/2.1=7, 7298/3.7=5...(14) H GLU 101 + HG LEU 12 OK 27 100 - 27 - 240/2.1=6, 8525/2.1=6...(8) H LYS 13 + HG LEU 109 OK 23 100 - 23 - 6114=5, 3.6/197=2...(9) H ALA 64 + HG LEU 12 OK 16 100 - 16 - 240/2.1=3, 232/2.1=2...(6) H TRP 80 + HG LEU 12 OK 15 79 - 19 - 10002/2.1=4, ~10004=2...(7) H LYS 13 + HG LEU 36 OK 12 48 - 24 - 6123/3.0=4, 6121/2.1=4...(7) H ALA 64 - HG LEU 36 poor 8 47 - 17 - 9689/3.0=3, ~10874=2...(7) H GLU 101 - HG LEU 109 lone 4 100 - 4 - H SER 105 - HG LEU 109 lone 4 98 - 4 - H TRP 80 - HG LEU 109 lone 3 77 - 4 - H ALA 64 - HG LEU 109 lone 3 99 - 3 - H TRP 80 - HG LEU 36 lone 1 32 - 4 - H SER 105 - HG LEU 36 lone 1 45 - 2 - H GLU 101 - HG LEU 36 lone 1 48 - 2 - Peak 225 from cnoeabs.peaks (9.16, 0.85, 23.88 ppm; 3.69 A): 4 out of 9 assignments used, quality = 0.95: * H LEU 12 + QD1 LEU 12 OK 80 100 - 80 - 4.7=49, 6107/2.1=20...(10) H LEU 12 + QG2 VAL 25 OK 42 99 - 43 - 8974/2.1=7, ~10292=7...(13) H TRP 16 + QD1 LEU 12 OK 35 97 - 36 - 233/2.1=7, 201/3.1=5...(11) H GLN 27 + QD1 LEU 12 OK 30 95 - 32 - 201/3.1=5, 233/2.1=5...(7) H TRP 16 - QG2 VAL 25 OK 28 94 - 29 - 8974/2.1=6, 6319/4.1=3...(12) H GLN 27 - QG2 VAL 25 OK 25 92 - 28 - 6321/4.1=9, 8974/2.1=7...(5) H LEU 12 - QD1 LEU 51 OK 15 94 - 16 - 6098=2, 4.7/231=2...(7) H TRP 16 - QD1 LEU 51 OK 12 88 - 14 - 4.6/10845=2, 6163/2.1=1...(5) H GLN 27 - QD1 LEU 51 poor 9 86 - 11 - Peak 226 from cnoeabs.peaks (4.68, 0.85, 23.88 ppm; 2.92 A): 9 out of 21 assignments used, quality = 0.92: * HA LEU 12 + QD1 LEU 12 OK 64 100 - 64 - 3.8=45, ~6107=5...(11) HA LEU 12 + QG2 VAL 25 OK 33 99 - 34 - 10292/3.2=10, 198=5...(10) HA SER 105 + QD1 LEU 12 OK 19 96 - 20 - 3.0/232=3, 202/3.1=2...(12) HA LEU 36 + QG2 VAL 25 OK 18 74 - 25 - 10319/4.1=3, 8962/2.1=3...(9) HA ILE 90 + QD1 LEU 12 OK 17 100 - 17 - 202/3.1=2, 234/2.1=2...(10) HA TRP 16 + QD1 LEU 12 OK 15 85 - 18 - 2.9/225=2, 8678=2...(9) HA LEU 36 + QD1 LEU 12 OK 14 77 - 18 - 3.0/10289=2, ~8777=2...(7) HA TRP 16 + QG2 VAL 25 OK 10 82 - 13 - 8833/2.1=3, ~8974=2...(6) HA LEU 12 + QD1 LEU 51 OK 10 94 - 11 - 198=2, 3.8/231=1...(4) HA LEU 36 - QD1 LEU 51 poor 8 67 - 12 - ~8324=2, 3.0/10289=2, 3.6/9195=1 HA ASN 108 - QD1 LEU 12 lone 8 100 - 8 - 10736=2 HA HIS 7 - QD1 LEU 12 lone 7 100 - 7 - 8678=1 HA SER 105 - QG2 VAL 25 lone 6 94 - 7 - HA ILE 90 - QG2 VAL 25 lone 4 98 - 4 - HA ASN 108 - QG2 VAL 25 lone 4 98 - 4 - 10736=1 HA SER 105 - QD1 LEU 51 lone 4 88 - 4 - HA HIS 7 - QG2 VAL 25 lone 3 99 - 3 - HA HIS 7 - QD1 LEU 51 lone 3 94 - 3 - 3.6/1489=1 HA TRP 16 - QD1 LEU 51 lone 3 75 - 4 - HA ILE 90 - QD1 LEU 51 lone 2 93 - 3 - HA ASN 108 - QD1 LEU 51 lone 2 93 - 3 - Peak 227 from cnoeabs.peaks (1.18, 0.85, 23.88 ppm; 2.84 A): 4 out of 27 assignments used, quality = 0.93: * HB2 LEU 12 + QD1 LEU 12 OK 82 100 - 82 - 3.1=77, 201/4.7=6...(5) HB2 LEU 12 + QG2 VAL 25 OK 30 99 - 31 - 3.1/231=3, ~10292=3...(15) QD1 LEU 36 + QG2 VAL 25 OK 29 72 - 40 - 9170/2.1=7, 9143/4.1=5...(17) HB2 LYS 98 + QD1 LEU 51 OK 25 60 - 42 - ~2711=3, 10152/3.9=3...(24) HG2 LYS 88 - QD1 LEU 12 OK 22 96 - 23 - 235/2.1=2, 3430/2.1=2...(9) HD3 LYS 52 - QD1 LEU 51 OK 21 78 - 27 - 1563/2.1=3, ~1552=2...(13) HG2 LYS 84 - QD1 LEU 12 OK 20 85 - 23 - 235/2.1=2, 3.0/3229=2...(6) QD1 LEU 36 - QD1 LEU 12 OK 19 75 - 26 - 1058/3.8=2, 3.1/10289=2...(7) HB2 LYS 98 - QD1 LEU 12 OK 17 70 - 25 - 235/2.1=2, 3.0/8772=2...(12) HD2 LYS 84 - QD1 LEU 12 OK 17 92 - 18 - 235/2.1=2, 3.8/3229=1 HG2 LYS 13 - QD1 LEU 12 OK 16 73 - 22 - 4.9/232=2, 235/2.1=2...(8) HG3 LYS 13 - QD1 LEU 12 OK 16 73 - 22 - 4.9/232=2, 235/2.1=2...(8) HG2 LYS 88 - QG2 VAL 25 OK 15 93 - 16 - 3427/2.1=2, ~3438=2...(4) HB2 LEU 12 - QD1 LEU 51 OK 14 94 - 15 - 8768/2.1=2, 3.1/231=2...(4) HD3 LYS 52 - QD1 LEU 12 OK 14 88 - 16 - 235/2.1=2 HD3 LYS 52 - QG2 VAL 25 OK 12 85 - 14 - ~8154=1 QD1 LEU 36 - QD1 LEU 51 OK 11 66 - 17 - ~8324=1, 3.1/10289=1, ~9401=1 HG2 LYS 13 - QD1 LEU 51 poor 10 64 - 15 - 3.0/1485=1, 3.0/1485=1 HG3 LYS 13 - QD1 LEU 51 poor 10 64 - 15 - 3.0/1485=1, 3.0/1485=1 HG3 LYS 13 - QG2 VAL 25 poor 9 70 - 12 - 8787/4.1=2, 4.9/232=1 HG2 LYS 13 - QG2 VAL 25 poor 9 70 - 12 - 8787/4.1=2, 4.9/232=1 HB2 LYS 98 - QG2 VAL 25 poor 7 66 - 10 - HG2 LYS 84 - QD1 LEU 51 lone 5 75 - 6 - HG2 LYS 84 - QG2 VAL 25 lone 5 82 - 6 - HD2 LYS 84 - QG2 VAL 25 lone 4 89 - 5 - HD2 LYS 84 - QD1 LEU 51 lone 3 82 - 4 - HG2 LYS 88 - QD1 LEU 51 lone 2 87 - 3 - Peak 228 from cnoeabs.peaks (1.86, 0.85, 23.88 ppm; 3.29 A): 2 out of 39 assignments used, quality = 1.00: * HB3 LEU 12 + QD1 LEU 12 OK 100 100 - 100 - 3.1=100 HB VAL 76 + QD1 LEU 12 OK 61 95 - 64 - 9952/2.1=19, ~8072=14...(17) HB2 LEU 17 - QD1 LEU 12 OK 41 100 - 42 - 215/2.1=7, 204/3.1=4...(20) HB3 LEU 12 - QG2 VAL 25 OK 37 99 - 38 - ~10292=5, 3.1/231=4...(16) HB VAL 103 - QD1 LEU 12 OK 24 100 - 24 - 204/3.1=3, 236/2.1=3...(12) HB3 LEU 12 - QD1 LEU 51 OK 18 94 - 19 - 3.1/231=2, ~8768=2...(8) HB3 GLN 96 - QD1 LEU 12 OK 15 99 - 15 - 236/2.1=2, ~8777=2...(6) HB VAL 76 - QG2 VAL 25 OK 13 92 - 14 - 2.1/8071=2, ~8947=1...(5) HB VAL 76 - QD1 LEU 51 OK 12 86 - 14 - 9951/2.1=2, 2.1/8071=2...(4) HB3 GLN 86 - QD1 LEU 12 OK 11 75 - 14 - 10669/2.1=1, 236/2.1=1...(4) HB2 GLN 89 - QD1 LEU 12 lone 9 100 - 9 - 236/2.1=1 HB VAL 103 - QD1 LEU 51 lone 9 93 - 9 - 10713/3.1=1 HB2 LEU 17 - QD1 LEU 51 lone 8 93 - 8 - HB2 LEU 17 - QG2 VAL 25 lone 7 98 - 7 - HB2 GLU 110 - QD1 LEU 12 lone 6 81 - 7 - HB3 GLN 96 - QG2 VAL 25 lone 5 97 - 5 - HB3 GLU 110 - QD1 LEU 12 lone 5 70 - 7 - HB VAL 103 - QG2 VAL 25 lone 3 98 - 3 - HB2 GLN 89 - QG2 VAL 25 lone 3 98 - 3 - HB3 GLU 56 - QD1 LEU 12 lone 2 77 - 3 - HB3 ARG 44 - QD1 LEU 12 lone 2 90 - 2 - HG3 PRO 35 - QD1 LEU 12 lone 2 61 - 4 - HG3 GLU 56 - QD1 LEU 12 lone 2 71 - 3 - HB3 GLN 86 - QD1 LEU 51 lone 2 66 - 3 - 4.6/1489=1 HB3 GLN 96 - QD1 LEU 51 lone 2 91 - 2 - HB3 GLN 86 - QG2 VAL 25 lone 2 72 - 2 - HG3 PRO 35 - QG2 VAL 25 lone 1 59 - 2 - HB2 GLN 89 - QD1 LEU 51 lone 1 93 - 1 - HB2 GLU 110 - QD1 LEU 51 lone 1 71 - 1 - HB2 GLU 110 - QG2 VAL 25 lone 1 77 - 1 - HB3 GLU 110 - QD1 LEU 51 lone 1 60 - 1 - HG3 GLU 56 - QG2 VAL 25 lone 1 68 - 1 - HB3 GLU 56 - QG2 VAL 25 lone 1 74 - 1 - HG3 PRO 35 - QD1 LEU 51 lone 1 53 - 2 - HB3 GLU 110 - QG2 VAL 25 lone 1 66 - 1 - HB3 ARG 44 - QD1 LEU 51 lone 1 80 - 1 - HB3 GLU 56 - QD1 LEU 51 lone 1 67 - 1 - HB3 ARG 44 - QG2 VAL 25 lone 1 86 - 1 - HG3 GLU 56 - QD1 LEU 51 lone 1 62 - 1 - Peak 229 from cnoeabs.peaks (1.53, 0.85, 23.88 ppm; 2.50 A): 1 out of 30 assignments used, quality = 1.00: * HG LEU 12 + QD1 LEU 12 OK 100 100 - 100 - 2.1=100 QB ALA 73 - QD1 LEU 12 OK 38 100 - 38 - 8494/2.1=8, 8492=5...(12) HG LEU 109 - QD1 LEU 12 OK 22 100 - 22 - 223/2.1=3, 2.1/3033=3...(6) HG LEU 12 - QG2 VAL 25 OK 21 99 - 21 - 2.1/231=4, 8944/2.1=3...(8) HB3 LYS 84 - QD1 LEU 12 OK 20 99 - 20 - 237/2.1=2, 3229=1...(4) HB3 LEU 109 - QD1 LEU 12 OK 19 82 - 23 - 3017=3, 1.8/3009=3...(5) HG LEU 109 - QD1 LEU 51 OK 18 93 - 19 - 2.1/3033=2, 3.0/3009=2...(5) QB ALA 73 - QD1 LEU 51 OK 16 94 - 17 - 8495/2.1=5, 8496/10428=3...(6) HG LEU 36 - QG2 VAL 25 OK 15 59 - 26 - ~9170=3, ~8247=3...(13) HD2 LYS 88 - QD1 LEU 12 OK 15 100 - 15 - 237/2.1=2, 205/3.1=1 HD3 LYS 88 - QD1 LEU 12 OK 15 100 - 15 - 237/2.1=2, 205/3.1=1 HB3 LEU 109 - QD1 LEU 51 OK 13 72 - 18 - 1.8/3009=3, 3017=2...(7) HG LEU 12 - QD1 LEU 51 OK 12 94 - 12 - 2.1/231=2, 8070/2.1=1 HD2 LYS 88 - QG2 VAL 25 OK 11 98 - 12 - 8944/2.1=2, 3449/2.1=1, ~8944=1 HD3 LYS 88 - QG2 VAL 25 OK 11 98 - 12 - 8944/2.1=2, 3449/2.1=1, ~8944=1 HG LEU 36 - QD1 LEU 12 OK 10 61 - 16 - 3.0/10289=2, ~8777=1, 223/2.1=1 QB ALA 73 - QG2 VAL 25 lone 7 99 - 7 - 8492=1 HB3 LEU 83 - QD1 LEU 12 lone 7 79 - 8 - 3.1/231=1 HG LEU 36 - QD1 LEU 51 poor 6 53 - 12 - 3.0/10289=1, ~8324=1 HB3 LYS 84 - QD1 LEU 51 lone 6 91 - 7 - HG LEU 109 - QG2 VAL 25 lone 6 98 - 6 - HB3 LYS 84 - QG2 VAL 25 lone 5 97 - 5 - HB3 LEU 109 - QG2 VAL 25 lone 4 79 - 6 - HB3 LYS 58 - QG2 VAL 25 lone 3 82 - 4 - HB3 LEU 83 - QG2 VAL 25 lone 3 76 - 4 - HB3 LYS 58 - QD1 LEU 12 lone 2 85 - 2 - HD2 LYS 88 - QD1 LEU 51 lone 2 93 - 2 - HD3 LYS 88 - QD1 LEU 51 lone 2 93 - 2 - HB3 LYS 58 - QD1 LEU 51 lone 1 75 - 2 - HB3 LEU 83 - QD1 LEU 51 lone 1 69 - 1 - Peak 230 from cnoeabs.peaks (0.85, 0.85, 23.88 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 12 + QD1 LEU 12 OK 100 100 - 100 QG2 VAL 25 + QG2 VAL 25 OK 99 99 - 100 QD1 LEU 51 + QD1 LEU 51 OK 91 91 - 100 Peak 231 from cnoeabs.peaks (0.63, 0.85, 23.88 ppm; 2.51 A): 1 out of 9 assignments used, quality = 1.00: * QD2 LEU 12 + QD1 LEU 12 OK 100 100 - 100 - 2.1=100 QD2 LEU 12 - QG2 VAL 25 OK 23 99 - 23 - 238=4, 8074/2.1=3...(8) QD1 ILE 90 - QD1 LEU 12 OK 13 71 - 18 - 207/3.1=2, 223/2.1=2...(6) QD2 LEU 12 - QD1 LEU 51 OK 13 94 - 13 - 238=2 QD1 LEU 83 - QD1 LEU 12 OK 12 84 - 14 - 207/3.1=2, 223/2.1=2...(4) QD1 LEU 83 - QG2 VAL 25 lone 4 81 - 5 - QD1 ILE 90 - QG2 VAL 25 lone 2 68 - 4 - QD1 LEU 83 - QD1 LEU 51 lone 2 74 - 2 - QD1 ILE 90 - QD1 LEU 51 lone 2 62 - 3 - Peak 232 from cnoeabs.peaks (8.85, 0.85, 23.88 ppm; 3.04 A): 8 out of 15 assignments used, quality = 0.87: * H LYS 13 + QD1 LEU 12 OK 46 100 - 46 - 6116/2.1=11, 6111/3.8=11...(7) H LYS 13 + QG2 VAL 25 OK 29 99 - 29 - 10800/3.2=8, 6115=5...(8) H SER 105 + QD1 LEU 12 OK 25 99 - 25 - 224/2.1=3, 240/2.1=3...(9) H GLU 101 + QD1 LEU 12 OK 23 100 - 23 - 8525=4, 240/2.1=3...(9) H LYS 13 + QD1 LEU 51 OK 15 94 - 16 - 6115=3, 8792/2.1=2, 6122/3.1=1 H GLU 101 + QG2 VAL 25 OK 15 99 - 15 - 10188/3.2=4, 8525=3...(5) H ALA 64 + QD1 LEU 12 OK 11 100 - 11 - 240/2.1=2, 224/2.1=1...(4) H TRP 80 + QD1 LEU 12 OK 10 79 - 13 - 240/2.1=2, 224/2.1=1, ~10004=1 H SER 105 - QG2 VAL 25 lone 8 96 - 8 - 8976/4.1=1, 8975/2.1=1 H TRP 80 - QD1 LEU 51 lone 5 69 - 8 - 7165/3.9=1 H ALA 64 - QG2 VAL 25 lone 5 98 - 5 - 9689/2.1=1 H SER 105 - QD1 LEU 51 lone 5 91 - 5 - 10255/2.1=1 H TRP 80 - QG2 VAL 25 lone 5 76 - 6 - H GLU 101 - QD1 LEU 51 lone 4 94 - 5 - H ALA 64 - QD1 LEU 51 lone 2 93 - 3 - Peak 233 from cnoeabs.peaks (9.16, 0.63, 25.54 ppm; 4.42 A): 2 out of 3 assignments used, quality = 0.97: * H LEU 12 + QD2 LEU 12 OK 95 100 - 95 - 4.7=85, 201/3.1=22...(10) H TRP 16 + QD2 LEU 12 OK 43 97 - 45 - 201/3.1=7, 193/3.8=6...(16) H GLN 27 - QD2 LEU 12 OK 33 95 - 35 - 201/3.1=7, 193/3.8=6...(9) Peak 234 from cnoeabs.peaks (4.68, 0.63, 25.54 ppm; 4.63 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 12 + QD2 LEU 12 OK 100 100 - 100 - 3.8=100 HA SER 105 + QD2 LEU 12 OK 46 96 - 48 - 3.0/240=7, 10252/2.1=7...(17) HA ILE 90 - QD2 LEU 12 OK 37 100 - 37 - 3.0/8075=5, 202/3.1=5...(16) HA TRP 16 - QD2 LEU 12 OK 36 85 - 42 - 2.9/233=9, 202/3.1=4...(14) HA LEU 36 - QD2 LEU 12 OK 32 77 - 42 - 3.0/8777=10, 202/3.1=4...(20) HA ASN 108 - QD2 LEU 12 OK 16 100 - 16 - 10736/2.1=4, 202/3.1=2...(7) HA HIS 7 - QD2 LEU 12 OK 14 100 - 14 - 8678/2.1=2, 202/3.1=2...(8) Peak 235 from cnoeabs.peaks (1.18, 0.63, 25.54 ppm; 3.38 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 12 + QD2 LEU 12 OK 100 100 - 100 - 3.1=100 HG2 LYS 88 - QD2 LEU 12 OK 31 96 - 32 - 3430/2.1=2, 1.8/10662=2...(16) HG2 LYS 84 - QD2 LEU 12 OK 28 85 - 33 - 4.0/8078=3, 3.0/237=3...(13) HB2 LYS 98 - QD2 LEU 12 OK 27 70 - 38 - 3.0/8073=5, 3.0/8078=3...(18) QD1 LEU 36 - QD2 LEU 12 OK 26 75 - 34 - 3.1/8777=5, 1058/3.8=3...(10) HD2 LYS 84 - QD2 LEU 12 OK 23 92 - 25 - 3.8/237=2, 5.4/8078=2...(8) HG2 LYS 13 - QD2 LEU 12 OK 22 73 - 30 - 4.9/6116=8, 3.9/8776=2...(9) HG3 LYS 13 - QD2 LEU 12 OK 22 73 - 30 - 4.9/6116=8, 3.9/8776=2...(9) HD3 LYS 52 - QD2 LEU 12 OK 19 88 - 22 - 2.9/8074=3, 211/3.1=1...(6) Peak 236 from cnoeabs.peaks (1.86, 0.63, 25.54 ppm; 3.19 A): 3 out of 13 assignments used, quality = 1.00: * HB3 LEU 12 + QD2 LEU 12 OK 100 100 - 100 - 3.1=100 HB VAL 76 + QD2 LEU 12 OK 65 95 - 69 - 2.1/8072=26, 9952=21...(20) HB2 LEU 17 + QD2 LEU 12 OK 45 100 - 46 - 215=8, 3.1/10212=8...(18) HB VAL 103 - QD2 LEU 12 OK 23 100 - 23 - 4.0/8080=3, 204/3.1=3...(10) HB3 GLN 96 - QD2 LEU 12 OK 17 99 - 18 - 1.8/8777=2, 3.0/9880=2...(6) HB3 GLN 86 - QD2 LEU 12 OK 11 75 - 15 - 1.8/8076=2, 3.0/9880=2...(4) HB2 GLN 89 - QD2 LEU 12 lone 9 100 - 9 - HB2 GLU 110 - QD2 LEU 12 lone 6 81 - 8 - 3.6/8080=1 HB3 GLU 110 - QD2 LEU 12 lone 5 70 - 7 - 3.6/8080=1 HB3 GLU 56 - QD2 LEU 12 lone 3 77 - 3 - HG3 PRO 35 - QD2 LEU 12 lone 2 61 - 4 - HB3 ARG 44 - QD2 LEU 12 lone 2 90 - 2 - HG3 GLU 56 - QD2 LEU 12 lone 2 71 - 3 - Peak 237 from cnoeabs.peaks (1.53, 0.63, 25.54 ppm; 2.86 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 12 + QD2 LEU 12 OK 100 100 - 100 - 2.1=100 QB ALA 73 + QD2 LEU 12 OK 56 100 - 56 - 8494=15, 2.1/8490=12...(19) HB3 LYS 84 - QD2 LEU 12 OK 28 99 - 29 - 3.0/8078=3, 1.8/238=2...(8) HG LEU 109 - QD2 LEU 12 OK 28 100 - 28 - 223=5, 229/2.1=2...(10) HB3 LEU 109 - QD2 LEU 12 OK 23 82 - 28 - 3.0/223=3, 3017/2.1=3...(6) HD3 LYS 88 - QD2 LEU 12 OK 20 100 - 20 - 3.0/235=2, 205/3.1=1...(5) HD2 LYS 88 - QD2 LEU 12 OK 20 100 - 20 - 3.0/235=2, 205/3.1=1...(5) HG LEU 36 - QD2 LEU 12 OK 14 61 - 23 - 3.0/8777=4, 223=2...(4) HB3 LEU 83 - QD2 LEU 12 poor 10 79 - 12 - HB3 LYS 58 - QD2 LEU 12 lone 2 85 - 3 - Peak 238 from cnoeabs.peaks (0.85, 0.63, 25.54 ppm; 2.48 A): 1 out of 14 assignments used, quality = 1.00: * QD1 LEU 12 + QD2 LEU 12 OK 100 100 - 100 - 2.1=100 QG2 VAL 102 - QD2 LEU 12 OK 45 100 - 45 - 10212=14, 2.1/8526=11...(15) QG2 ILE 11 - QD2 LEU 12 OK 29 100 - 29 - 4.3/6107=5, 8055/3.1=4...(10) QD2 LEU 17 - QD2 LEU 12 OK 29 100 - 29 - 10212=8, 3.1/215=3...(8) QD1 LEU 17 - QD2 LEU 12 OK 25 99 - 26 - 2.1/10212=6, 3.1/215=3...(4) QG2 VAL 25 - QD2 LEU 12 OK 25 100 - 25 - 231=6, 2.1/8074=3...(8) HB2 LYS 84 - QD2 LEU 12 OK 21 99 - 21 - 1.8/237=2, 3.0/8078=2...(4) QD1 LEU 109 - QD2 LEU 12 OK 18 100 - 19 - 2.1/223=3, 3039/2.1=2, 3.1/237=1 HD2 LYS 98 - QD2 LEU 12 OK 16 91 - 18 - 3.0/8073=2, 3.5/235=1 QD1 LEU 51 - QD2 LEU 12 OK 14 99 - 15 - 231=4 QG1 VAL 103 - QD2 LEU 12 OK 11 85 - 13 - 3.9/8080=2, 2.1/236=1...(4) HG LEU 15 - QD2 LEU 12 lone 7 100 - 7 - 3.0/8074=1 QG1 VAL 6 - QD2 LEU 12 lone 3 100 - 3 - QG2 VAL 6 - QD2 LEU 12 lone 3 99 - 3 - Peak 239 from cnoeabs.peaks (0.63, 0.63, 25.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + QD2 LEU 12 OK 100 100 - 100 Peak 240 from cnoeabs.peaks (8.85, 0.63, 25.54 ppm; 4.43 A): 3 out of 5 assignments used, quality = 0.94: * H LYS 13 + QD2 LEU 12 OK 78 100 - 78 - 6116=33, 6111/3.8=22...(16) H SER 105 + QD2 LEU 12 OK 49 99 - 49 - 224/2.1=7, 7298/3.8=7...(15) H GLU 101 + QD2 LEU 12 OK 47 100 - 47 - 4.6/8785=9, 8525/2.1=6...(15) H TRP 80 - QD2 LEU 12 OK 29 79 - 37 - 4.5/10835=6, 10002=5...(13) H ALA 64 - QD2 LEU 12 OK 24 100 - 24 - 224/2.1=3, 208/3.1=3...(6) Peak 241 from cnoeabs.peaks (8.85, 5.15, 53.27 ppm; 5.81 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 13 + HA LYS 13 OK 100 100 - 100 - 2.9=100 H SER 105 + HA LYS 13 OK 47 99 - 48 - 10248/3.6=20, 252/3.0=8...(11) H ALA 64 - HA LYS 13 OK 38 100 - 38 - 263/3.0=8, 9698/3.6=8...(11) H GLU 101 - HA LYS 13 OK 22 100 - 22 - 252/3.0=4, 263/3.0=4...(8) H TRP 80 - HA LYS 13 poor 9 79 - 12 - 6128/3.6=2, 252/3.0=2...(4) Peak 242 from cnoeabs.peaks (5.15, 5.15, 53.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 13 + HA LYS 13 OK 100 100 - 100 Peak 245 from cnoeabs.peaks (1.15, 5.15, 53.27 ppm; 6.00 A): 7 out of 11 assignments used, quality = 1.00: * HG2 LYS 13 + HA LYS 13 OK 100 100 - 100 - 3.9=100 HG3 LYS 13 + HA LYS 13 OK 100 100 - 100 - 3.9=100 HB2 LYS 98 + HA LYS 13 OK 67 100 - 68 - 2699/3.0=8, ~265=8...(29) HB VAL 14 + HA LYS 13 OK 67 84 - 80 - 2.1/8813=39, 4.0/6129=37...(11) HB2 LEU 12 + HA LYS 13 OK 58 73 - 79 - ~6111=22, ~200=21...(19) HG3 ARG 66 + HA LYS 13 OK 51 95 - 54 - ~265=7, 2069/3.6=6...(21) QD1 LEU 36 + HA LYS 13 OK 49 100 - 49 - 6121/2.9=4, 256/3.0=4...(21) HD3 LYS 98 - HA LYS 13 OK 44 68 - 65 - ~2739=9, ~2719=7...(27) HG LEU 51 - HA LYS 13 OK 23 61 - 37 - ~8792=6, ~10422=4...(19) HD3 LYS 52 - HA LYS 13 OK 20 99 - 20 - ~8792=3, ~8805=3...(8) QG2 THR 5 - HA LYS 13 lone 3 96 - 3 - Peak 246 from cnoeabs.peaks (1.15, 5.15, 53.27 ppm; 6.00 A): 7 out of 11 assignments used, quality = 1.00: HG2 LYS 13 + HA LYS 13 OK 100 100 - 100 - 3.9=100 * HG3 LYS 13 + HA LYS 13 OK 100 100 - 100 - 3.9=100 HB2 LYS 98 + HA LYS 13 OK 67 100 - 68 - 2699/3.0=8, ~265=8...(29) HB VAL 14 + HA LYS 13 OK 67 84 - 80 - 2.1/8813=39, 4.0/6129=37...(11) HB2 LEU 12 + HA LYS 13 OK 58 73 - 79 - ~6111=22, ~200=21...(19) HG3 ARG 66 + HA LYS 13 OK 51 95 - 54 - ~265=7, 2069/3.6=6...(21) QD1 LEU 36 + HA LYS 13 OK 49 100 - 49 - 6121/2.9=4, 256/3.0=4...(21) HD3 LYS 98 - HA LYS 13 OK 44 68 - 65 - ~2739=9, ~2719=7...(27) HG LEU 51 - HA LYS 13 OK 23 61 - 37 - ~8792=6, ~10422=4...(19) HD3 LYS 52 - HA LYS 13 OK 20 99 - 20 - ~8792=3, ~8805=3...(8) QG2 THR 5 - HA LYS 13 lone 3 96 - 3 - Peak 251 from cnoeabs.peaks (8.54, 5.15, 53.27 ppm; 4.38 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 14 + HA LYS 13 OK 100 100 - 100 - 3.6=100 H ASP 46 - HA LYS 13 OK 41 77 - 54 - 6555=6, 273/3.0=6...(18) H ILE 67 - HA LYS 13 OK 27 100 - 27 - 273/3.0=5, 9739/2.9=5...(8) H GLU 56 - HA LYS 13 OK 12 100 - 12 - 273/3.0=3, 6126/2.9=2...(4) H ILE 28 - HA LYS 13 OK 12 85 - 14 - 6126/2.9=3, 273/3.0=3...(7) H SER 9 - HA LYS 13 lone 2 63 - 3 - Peak 252 from cnoeabs.peaks (8.85, 1.31, 33.70 ppm; 4.46 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 13 + HB2 LYS 13 OK 100 100 - 100 - 4.0=100 H SER 105 - HB2 LYS 13 OK 31 99 - 32 - 10248/4.6=11, 263/1.8=6...(8) H ALA 64 - HB2 LYS 13 OK 29 100 - 29 - 263/1.8=7, 9698/4.6=4...(12) H GLU 101 - HB2 LYS 13 OK 18 100 - 18 - 263/1.8=4, 241/3.0=2...(8) H TRP 80 - HB2 LYS 13 lone 6 79 - 8 - 263/1.8=1 Peak 253 from cnoeabs.peaks (5.15, 1.31, 33.70 ppm; 4.72 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 13 + HB2 LYS 13 OK 100 100 - 100 - 3.0=100 HA ASP 46 + HB2 LYS 13 OK 59 88 - 67 - 264/1.8=15, 6117/4.0=8...(23) Peak 254 from cnoeabs.peaks (1.31, 1.31, 33.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 13 + HB2 LYS 13 OK 100 100 - 100 Peak 255 from cnoeabs.peaks (1.60, 1.31, 33.70 ppm; 3.33 A): 1 out of 17 assignments used, quality = 1.00: * HB3 LYS 13 + HB2 LYS 13 OK 100 100 - 100 - 1.8=100 HB2 ARG 66 - HB2 LYS 13 OK 37 99 - 37 - ~265=3, 2.9/257=2...(19) HD2 LYS 58 - HB2 LYS 13 OK 29 91 - 32 - 1.8/1819=3, ~10441=2...(18) HG LEU 36 - HB2 LYS 13 OK 20 70 - 30 - 2.1/256=3, 3.0/10293=2...(15) HG13 ILE 67 - HB2 LYS 13 OK 17 100 - 17 - 2.1/11166=4, ~8428=1...(4) HB ILE 11 - HB2 LYS 13 OK 13 75 - 17 - 2.1/8053=3, 8757/3.0=2...(6) HB2 LEU 55 - HB2 LYS 13 OK 11 100 - 11 - 1669/4.6=1 HB ILE 28 - HB2 LYS 13 OK 11 92 - 12 - 751/4.6=1 HB2 ARG 44 - HB2 LYS 13 lone 7 91 - 7 - QB ALA 62 - HB2 LYS 13 lone 6 87 - 7 - 10459/4.0=2 HB2 LEU 70 - HB2 LYS 13 lone 5 100 - 5 - HG13 ILE 77 - HB2 LYS 13 lone 5 82 - 6 - HB2 GLN 50 - HB2 LYS 13 lone 5 85 - 5 - HG2 ARG 44 - HB2 LYS 13 lone 4 82 - 5 - HG3 ARG 44 - HB2 LYS 13 lone 4 79 - 5 - HD2 LYS 31 - HB2 LYS 13 lone 3 87 - 3 - HD3 LYS 31 - HB2 LYS 13 lone 3 87 - 3 - Peak 256 from cnoeabs.peaks (1.15, 1.31, 33.70 ppm; 3.57 A): 3 out of 11 assignments used, quality = 1.00: * HG2 LYS 13 + HB2 LYS 13 OK 100 100 - 100 - 3.0=100 HG3 LYS 13 + HB2 LYS 13 OK 100 100 - 100 - 3.0=100 HB2 LYS 98 + HB2 LYS 13 OK 53 100 - 53 - 2699=8, 3.0/2719=5...(23) HG3 ARG 66 - HB2 LYS 13 OK 39 95 - 42 - ~265=4, 2.9/255=4...(20) QD1 LEU 36 - HB2 LYS 13 OK 36 100 - 36 - 267/1.8=3, 2.1/255=3...(18) HD3 LYS 98 - HB2 LYS 13 OK 31 68 - 47 - 1.8/2739=7, 3.0/2719=5...(17) HB2 LEU 12 - HB2 LYS 13 OK 18 73 - 24 - 4.5/6118=7, ~8539=2...(7) HB VAL 14 - HB2 LYS 13 OK 16 84 - 20 - ~8813=10, 268/1.8=2...(4) HD3 LYS 52 - HB2 LYS 13 OK 12 99 - 12 - 268/1.8=1 HG LEU 51 - HB2 LYS 13 poor 10 61 - 16 - 2.1/8794=1, 1469/3.8=1...(5) QG2 THR 5 - HB2 LYS 13 lone 1 96 - 1 - Peak 257 from cnoeabs.peaks (1.15, 1.31, 33.70 ppm; 3.57 A): 3 out of 11 assignments used, quality = 1.00: HG2 LYS 13 + HB2 LYS 13 OK 100 100 - 100 - 3.0=100 * HG3 LYS 13 + HB2 LYS 13 OK 100 100 - 100 - 3.0=100 HB2 LYS 98 + HB2 LYS 13 OK 53 100 - 53 - 2699=8, 3.0/2719=5...(23) HG3 ARG 66 - HB2 LYS 13 OK 39 95 - 42 - ~265=4, 2.9/255=4...(20) QD1 LEU 36 - HB2 LYS 13 OK 36 100 - 36 - 267/1.8=3, 2.1/255=3...(18) HD3 LYS 98 - HB2 LYS 13 OK 31 68 - 47 - 1.8/2739=7, 3.0/2719=5...(17) HB2 LEU 12 - HB2 LYS 13 OK 18 73 - 24 - 4.5/6118=7, ~8539=2...(7) HB VAL 14 - HB2 LYS 13 OK 16 84 - 20 - ~8813=10, 268/1.8=2...(4) HD3 LYS 52 - HB2 LYS 13 OK 12 99 - 12 - 268/1.8=1 HG LEU 51 - HB2 LYS 13 poor 10 61 - 16 - 2.1/8794=1, 1469/3.8=1...(5) QG2 THR 5 - HB2 LYS 13 lone 1 96 - 1 - Peak 263 from cnoeabs.peaks (8.85, 1.60, 33.70 ppm; 4.08 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 13 + HB3 LYS 13 OK 100 100 - 100 - 4.0=100 H ALA 64 - HB3 LYS 13 OK 28 100 - 28 - 252/1.8=5, 9698/4.6=3...(11) H SER 105 - HB3 LYS 13 OK 26 99 - 27 - 10248/4.6=9, 252/1.8=6...(7) H GLU 101 - HB3 LYS 13 OK 14 100 - 14 - 252/1.8=3, 241/3.0=2...(5) H TRP 80 - HB3 LYS 13 lone 5 79 - 7 - 252/1.8=1 Peak 264 from cnoeabs.peaks (5.15, 1.60, 33.70 ppm; 4.20 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 13 + HB3 LYS 13 OK 100 100 - 100 - 3.0=100 HA ASP 46 + HB3 LYS 13 OK 52 88 - 59 - 253/1.8=12, 3.0/271=7...(22) Peak 265 from cnoeabs.peaks (1.31, 1.60, 33.70 ppm; 3.17 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LYS 13 + HB3 LYS 13 OK 100 100 - 100 - 1.8=100 HB3 LYS 98 - HB3 LYS 13 OK 40 100 - 40 - ~2699=4, 1.8/267=4...(19) HG2 ARG 66 - HB3 LYS 13 OK 36 95 - 39 - 2054=4, 1.8/267=3...(21) HG2 LYS 58 - HB3 LYS 13 OK 25 82 - 30 - 1.8/269=2, 1788=2...(14) HB ILE 61 - HB3 LYS 13 poor 8 68 - 11 - ~10768=1 HG12 ILE 28 - HB3 LYS 13 poor 7 61 - 11 - HG3 LYS 88 - HB3 LYS 13 lone 5 98 - 5 - 6118/4.0=1 QB ALA 93 - HB3 LYS 13 lone 3 100 - 3 - Peak 266 from cnoeabs.peaks (1.60, 1.60, 33.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 13 + HB3 LYS 13 OK 100 100 - 100 Peak 267 from cnoeabs.peaks (1.15, 1.60, 33.70 ppm; 3.26 A): 2 out of 11 assignments used, quality = 1.00: * HG2 LYS 13 + HB3 LYS 13 OK 100 100 - 100 - 3.0=100 HG3 LYS 13 + HB3 LYS 13 OK 100 100 - 100 - 3.0=100 HB2 LYS 98 - HB3 LYS 13 OK 41 100 - 41 - 2699/1.8=7, 1.8/265=6...(15) HG3 ARG 66 - HB3 LYS 13 OK 33 95 - 35 - 1.8/265=6, 257/1.8=3...(15) QD1 LEU 36 - HB3 LYS 13 OK 31 100 - 31 - 10871=3, 257/1.8=3...(15) HD3 LYS 98 - HB3 LYS 13 OK 24 68 - 36 - 3.5/265=4, ~2739=4...(13) HB VAL 14 - HB3 LYS 13 OK 17 84 - 20 - ~8813=8, 4.0/273=6...(4) HB2 LEU 12 - HB3 LYS 13 OK 14 73 - 19 - 6112/4.0=3, ~8539=2...(7) HD3 LYS 52 - HB3 LYS 13 lone 10 99 - 10 - HG LEU 51 - HB3 LYS 13 poor 8 61 - 12 - 2.1/8796=1, 1469/3.8=1 QG2 THR 5 - HB3 LYS 13 lone 1 96 - 1 - Peak 268 from cnoeabs.peaks (1.15, 1.60, 33.70 ppm; 3.26 A): 2 out of 11 assignments used, quality = 1.00: HG2 LYS 13 + HB3 LYS 13 OK 100 100 - 100 - 3.0=100 * HG3 LYS 13 + HB3 LYS 13 OK 100 100 - 100 - 3.0=100 HB2 LYS 98 - HB3 LYS 13 OK 41 100 - 41 - 2699/1.8=7, 1.8/265=6...(15) HG3 ARG 66 - HB3 LYS 13 OK 33 95 - 35 - 1.8/265=6, 257/1.8=3...(15) QD1 LEU 36 - HB3 LYS 13 OK 31 100 - 31 - 10871=3, 257/1.8=3...(15) HD3 LYS 98 - HB3 LYS 13 OK 24 68 - 36 - 3.5/265=4, ~2739=4...(13) HB VAL 14 - HB3 LYS 13 OK 17 84 - 20 - ~8813=8, 4.0/273=6...(4) HB2 LEU 12 - HB3 LYS 13 OK 14 73 - 19 - 6112/4.0=3, ~8539=2...(7) HD3 LYS 52 - HB3 LYS 13 lone 10 99 - 10 - HG LEU 51 - HB3 LYS 13 poor 8 61 - 12 - 2.1/8796=1, 1469/3.8=1 QG2 THR 5 - HB3 LYS 13 lone 1 96 - 1 - Peak 269 from cnoeabs.peaks (1.48, 1.60, 33.70 ppm; 4.12 A): 2 out of 10 assignments used, quality = 1.00: HD3 LYS 13 + HB3 LYS 13 OK 100 100 - 100 - 3.8=100 * HD2 LYS 13 + HB3 LYS 13 OK 100 100 - 100 - 3.8=100 QB ALA 45 - HB3 LYS 13 OK 41 99 - 42 - 5.0/264=6, 8298/3.0=6...(15) HG3 LYS 58 - HB3 LYS 13 OK 41 98 - 42 - 1.8/265=5, 10293/1.8=4...(20) HB2 LEU 36 - HB3 LYS 13 OK 40 92 - 43 - 1031/3.0=5, 1031/3.0=5...(20) HB3 LEU 51 - HB3 LYS 13 OK 17 100 - 17 - 3.1/8796=2, 10293/1.8=2...(6) HB2 LEU 109 - HB3 LYS 13 lone 10 100 - 10 - 6122/4.0=1 HB ILE 77 - HB3 LYS 13 lone 9 95 - 9 - HG2 PRO 43 - HB3 LYS 13 lone 7 100 - 7 - QB ALA 57 - HB3 LYS 13 poor 7 63 - 11 - 9534/4.6=2, 3.7/6751=2...(5) Peak 270 from cnoeabs.peaks (1.48, 1.60, 33.70 ppm; 4.12 A): 2 out of 10 assignments used, quality = 1.00: * HD3 LYS 13 + HB3 LYS 13 OK 100 100 - 100 - 3.8=100 HD2 LYS 13 + HB3 LYS 13 OK 100 100 - 100 - 3.8=100 QB ALA 45 - HB3 LYS 13 OK 41 99 - 42 - 5.0/264=6, 8298/3.0=6...(15) HG3 LYS 58 - HB3 LYS 13 OK 41 98 - 42 - 1.8/265=5, 10293/1.8=4...(20) HB2 LEU 36 - HB3 LYS 13 OK 40 92 - 43 - 1031/3.0=5, 1031/3.0=5...(20) HB3 LEU 51 - HB3 LYS 13 OK 17 100 - 17 - 3.1/8796=2, 10293/1.8=2...(6) HB2 LEU 109 - HB3 LYS 13 lone 10 100 - 10 - 6122/4.0=1 HB ILE 77 - HB3 LYS 13 lone 9 95 - 9 - HG2 PRO 43 - HB3 LYS 13 lone 7 100 - 7 - QB ALA 57 - HB3 LYS 13 poor 7 63 - 11 - 9534/4.6=2, 3.7/6751=2...(5) Peak 271 from cnoeabs.peaks (2.60, 1.60, 33.70 ppm; 5.23 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 13 + HB3 LYS 13 OK 100 100 - 100 - 4.9=100 HB2 ASP 46 + HB3 LYS 13 OK 60 99 - 61 - 3.0/264=15, ~253=10...(15) HB3 GLN 81 - HB3 LYS 13 OK 11 70 - 17 - 10606/4.9=3, 315/3.8=2...(8) HB3 ASP 53 - HB3 LYS 13 lone 6 73 - 9 - 337/4.9=2 HG3 GLU 75 - HB3 LYS 13 lone 5 100 - 5 - HG3 GLN 72 - HB3 LYS 13 lone 3 61 - 5 - Peak 273 from cnoeabs.peaks (8.54, 1.60, 33.70 ppm; 4.59 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 14 + HB3 LYS 13 OK 100 100 - 100 - 4.6=100 H ASP 46 - HB3 LYS 13 OK 43 77 - 56 - 3.0/264=12, ~253=8...(17) H ILE 67 - HB3 LYS 13 OK 39 100 - 39 - 251/3.0=5, 6876/1.8=5...(16) H GLU 56 - HB3 LYS 13 OK 21 100 - 21 - 251/3.0=2, 6126/4.0=2...(5) H ILE 28 - HB3 LYS 13 OK 20 85 - 24 - 6126/4.0=3, 4.5/11261=2...(8) H SER 9 - HB3 LYS 13 lone 5 63 - 7 - Peak 274 from cnoeabs.peaks (8.85, 1.15, 23.43 ppm; 3.67 A): 2 out of 10 assignments used, quality = 0.94: H LYS 13 + HG3 LYS 13 OK 76 100 - 76 - 4.9=43, 6118/3.0=12...(17) * H LYS 13 + HG2 LYS 13 OK 76 100 - 76 - 4.9=43, 6118/3.0=12...(17) H SER 105 - HG3 LYS 13 OK 23 99 - 23 - 10248/5.0=6, 263/3.0=4...(9) H SER 105 - HG2 LYS 13 OK 23 99 - 23 - 10248/5.0=6, 263/3.0=4...(9) H ALA 64 - HG2 LYS 13 OK 17 100 - 17 - 263/3.0=4, 252/3.0=3...(4) H ALA 64 - HG3 LYS 13 OK 17 100 - 17 - 263/3.0=4, 252/3.0=3...(4) H GLU 101 - HG3 LYS 13 OK 11 100 - 11 - 252/3.0=2, 263/3.0=2, 241/3.9=1 H GLU 101 - HG2 LYS 13 OK 11 100 - 11 - 252/3.0=2, 263/3.0=2, 241/3.9=1 H TRP 80 - HG2 LYS 13 lone 4 79 - 5 - H TRP 80 - HG3 LYS 13 lone 4 79 - 5 - Peak 275 from cnoeabs.peaks (5.15, 1.15, 23.43 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 13 + HG3 LYS 13 OK 96 100 - 96 - 3.9=91, 6129/5.0=13...(19) * HA LYS 13 + HG2 LYS 13 OK 96 100 - 96 - 3.9=91, 6129/5.0=13...(19) HA ASP 46 - HG3 LYS 13 OK 43 88 - 49 - 264/3.0=8, 253/3.0=8...(22) HA ASP 46 - HG2 LYS 13 OK 43 88 - 49 - 264/3.0=8, 253/3.0=8...(22) Peak 276 from cnoeabs.peaks (1.31, 1.15, 23.43 ppm; 3.17 A): 4 out of 16 assignments used, quality = 1.00: HB2 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.0=100 * HB2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.0=100 HB3 LYS 98 + HG2 LYS 13 OK 48 100 - 48 - 2708=5, 265/3.0=4...(27) HB3 LYS 98 + HG3 LYS 13 OK 48 100 - 48 - 2708=5, 265/3.0=4...(27) HG2 ARG 66 - HG3 LYS 13 OK 40 95 - 42 - 2057=4, 265/3.0=4...(22) HG2 ARG 66 - HG2 LYS 13 OK 40 95 - 42 - 2057=4, 265/3.0=4...(22) HG2 LYS 58 - HG2 LYS 13 OK 30 82 - 36 - 3.0/10441=3, 1.8/10442=3...(17) HG2 LYS 58 - HG3 LYS 13 OK 30 82 - 36 - 3.0/10441=3, 1.8/10442=3...(17) HB ILE 61 - HG2 LYS 13 poor 9 68 - 13 - 3.2/8376=2, 2.1/8369=2, ~8369=1 HB ILE 61 - HG3 LYS 13 poor 9 68 - 13 - 3.2/8376=2, 2.1/8369=2, ~8369=1 HG12 ILE 28 - HG3 LYS 13 poor 7 61 - 11 - HG12 ILE 28 - HG2 LYS 13 poor 7 61 - 11 - HG3 LYS 88 - HG3 LYS 13 lone 5 98 - 5 - HG3 LYS 88 - HG2 LYS 13 lone 5 98 - 5 - QB ALA 93 - HG2 LYS 13 lone 3 100 - 3 - QB ALA 93 - HG3 LYS 13 lone 3 100 - 3 - Peak 277 from cnoeabs.peaks (1.60, 1.15, 23.43 ppm; 3.19 A): 2 out of 34 assignments used, quality = 1.00: * HB3 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.0=100 HB3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.0=100 HB2 ARG 66 - HG2 LYS 13 OK 37 99 - 38 - 255/3.0=3, 2.9/2057=2...(18) HB2 ARG 66 - HG3 LYS 13 OK 37 99 - 38 - 255/3.0=3, 2.9/2057=2...(18) HD2 LYS 58 - HG3 LYS 13 OK 34 91 - 37 - 1.8/10441=5, ~10441=3...(14) HD2 LYS 58 - HG2 LYS 13 OK 34 91 - 37 - 1.8/10441=5, ~10441=3...(14) HG LEU 36 - HG2 LYS 13 OK 29 70 - 42 - 2.1/1055=4, 3.0/1031=3...(17) HG LEU 36 - HG3 LYS 13 OK 29 70 - 42 - 2.1/1055=4, 3.0/1031=3...(17) HB ILE 11 - HG2 LYS 13 OK 17 75 - 23 - 4.0/8787=2, 8757/1.8=2...(9) HB ILE 11 - HG3 LYS 13 OK 17 75 - 23 - 4.0/8787=2, 8757/1.8=2...(9) HG13 ILE 67 - HG2 LYS 13 OK 15 100 - 15 - 2.1/8428=2, ~8428=2...(4) HG13 ILE 67 - HG3 LYS 13 OK 15 100 - 15 - 2.1/8428=2, ~8428=2...(4) HB2 LEU 55 - HG2 LYS 13 OK 13 100 - 13 - 1669/5.0=1, 1.8/8803=1 HB2 LEU 55 - HG3 LYS 13 OK 13 100 - 13 - 1669/5.0=1, 1.8/8803=1 HB ILE 28 - HG2 LYS 13 OK 12 92 - 13 - 751/5.0=1 HB ILE 28 - HG3 LYS 13 OK 12 92 - 13 - 751/5.0=1 HB2 ARG 44 - HG3 LYS 13 lone 7 91 - 8 - HB2 ARG 44 - HG2 LYS 13 lone 7 91 - 8 - HB2 GLN 50 - HG3 LYS 13 lone 6 85 - 8 - 4.5/8537=2 HB2 GLN 50 - HG2 LYS 13 lone 6 85 - 8 - 4.5/8537=2 HB2 LEU 70 - HG2 LYS 13 lone 6 100 - 6 - HB2 LEU 70 - HG3 LYS 13 lone 6 100 - 6 - QB ALA 62 - HG2 LYS 13 lone 6 87 - 6 - 10459/4.9=1 QB ALA 62 - HG3 LYS 13 lone 6 87 - 6 - 10459/4.9=1 HG13 ILE 77 - HG2 LYS 13 lone 5 82 - 6 - HG13 ILE 77 - HG3 LYS 13 lone 5 82 - 6 - HG2 ARG 44 - HG2 LYS 13 lone 5 82 - 5 - HG2 ARG 44 - HG3 LYS 13 lone 5 82 - 5 - HG3 ARG 44 - HG2 LYS 13 lone 4 79 - 5 - HG3 ARG 44 - HG3 LYS 13 lone 4 79 - 5 - HD2 LYS 31 - HG3 LYS 13 lone 3 87 - 4 - HD2 LYS 31 - HG2 LYS 13 lone 3 87 - 4 - HD3 LYS 31 - HG3 LYS 13 lone 3 87 - 4 - HD3 LYS 31 - HG2 LYS 13 lone 3 87 - 4 - Peak 278 from cnoeabs.peaks (1.15, 1.15, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 * HG2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 Peak 279 from cnoeabs.peaks (1.15, 1.15, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 HG2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 Reference assignment not found: HG3 LYS 13 - HG2 LYS 13 Peak 280 from cnoeabs.peaks (1.48, 1.15, 23.43 ppm; 3.01 A): 4 out of 20 assignments used, quality = 1.00: HD3 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.0=100 HD3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.0=100 * HD2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.0=100 HD2 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.0=100 HB2 LEU 36 - HG3 LYS 13 OK 37 92 - 41 - 1031=4, 1.8/1039=4...(19) HB2 LEU 36 - HG2 LYS 13 OK 37 92 - 41 - 1031=4, 1.8/1039=4...(19) HG3 LYS 58 - HG2 LYS 13 OK 31 98 - 32 - 3.0/10441=3, 10442=2...(15) HG3 LYS 58 - HG3 LYS 13 OK 31 98 - 32 - 3.0/10441=3, 10442=2...(15) QB ALA 45 - HG3 LYS 13 OK 19 99 - 19 - 9270/3.9=3, 8293/3.0=3...(7) QB ALA 45 - HG2 LYS 13 OK 19 99 - 19 - 9270/3.9=3, 8293/3.0=3...(7) HB3 LEU 51 - HG3 LYS 13 OK 15 100 - 15 - ~1453=1 HB3 LEU 51 - HG2 LYS 13 OK 15 100 - 15 - ~1453=1 HB2 LEU 109 - HG2 LYS 13 lone 9 100 - 8 - HB2 LEU 109 - HG3 LYS 13 lone 9 100 - 8 - HG2 PRO 43 - HG2 LYS 13 lone 5 100 - 5 - HG2 PRO 43 - HG3 LYS 13 lone 5 100 - 5 - HB ILE 77 - HG3 LYS 13 lone 5 95 - 5 - HB ILE 77 - HG2 LYS 13 lone 5 95 - 5 - QB ALA 57 - HG2 LYS 13 lone 2 63 - 4 - QB ALA 57 - HG3 LYS 13 lone 2 63 - 4 - Peak 281 from cnoeabs.peaks (1.48, 1.15, 23.43 ppm; 3.01 A): 4 out of 20 assignments used, quality = 1.00: * HD3 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.0=100 HD3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.0=100 HD2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.0=100 HD2 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.0=100 HB2 LEU 36 - HG3 LYS 13 OK 37 92 - 41 - 1031=4, 1.8/1039=4...(19) HB2 LEU 36 - HG2 LYS 13 OK 37 92 - 41 - 1031=4, 1.8/1039=4...(19) HG3 LYS 58 - HG2 LYS 13 OK 31 98 - 32 - 3.0/10441=3, 10442=2...(15) HG3 LYS 58 - HG3 LYS 13 OK 31 98 - 32 - 3.0/10441=3, 10442=2...(15) QB ALA 45 - HG3 LYS 13 OK 19 99 - 19 - 9270/3.9=3, 8293/3.0=3...(7) QB ALA 45 - HG2 LYS 13 OK 19 99 - 19 - 9270/3.9=3, 8293/3.0=3...(7) HB3 LEU 51 - HG3 LYS 13 OK 15 100 - 15 - ~1453=1 HB3 LEU 51 - HG2 LYS 13 OK 15 100 - 15 - ~1453=1 HB2 LEU 109 - HG2 LYS 13 lone 9 100 - 8 - HB2 LEU 109 - HG3 LYS 13 lone 9 100 - 8 - HG2 PRO 43 - HG2 LYS 13 lone 5 100 - 5 - HG2 PRO 43 - HG3 LYS 13 lone 5 100 - 5 - HB ILE 77 - HG3 LYS 13 lone 5 95 - 5 - HB ILE 77 - HG2 LYS 13 lone 5 95 - 5 - QB ALA 57 - HG2 LYS 13 lone 2 63 - 4 - QB ALA 57 - HG3 LYS 13 lone 2 63 - 4 - Peak 282 from cnoeabs.peaks (2.60, 1.15, 23.43 ppm; 3.98 A): 2 out of 12 assignments used, quality = 1.00: HE2 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.9=100 * HE2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.9=100 HB2 ASP 46 - HG3 LYS 13 OK 43 99 - 44 - 271/3.0=6, 1328/3.9=5...(15) HB2 ASP 46 - HG2 LYS 13 OK 43 99 - 44 - 271/3.0=6, 1328/3.9=5...(15) HB3 GLN 81 - HG2 LYS 13 OK 13 70 - 18 - 337/3.9=3, ~11173=2...(9) HB3 GLN 81 - HG3 LYS 13 OK 13 70 - 18 - 337/3.9=3, ~11173=2...(9) HB3 ASP 53 - HG3 LYS 13 lone 6 73 - 8 - 337/3.9=1, 4.0/6667=1 HB3 ASP 53 - HG2 LYS 13 lone 6 73 - 8 - 337/3.9=1, 4.0/6667=1 HG3 GLU 75 - HG3 LYS 13 lone 4 100 - 3 - HG3 GLU 75 - HG2 LYS 13 lone 4 100 - 3 - HG3 GLN 72 - HG2 LYS 13 lone 2 61 - 4 - HG3 GLN 72 - HG3 LYS 13 lone 2 61 - 4 - Peak 283 from cnoeabs.peaks (2.48, 1.15, 23.43 ppm; 4.24 A): 2 out of 18 assignments used, quality = 1.00: HE3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.9=100 * HE3 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.9=100 HE3 LYS 98 - HG2 LYS 13 OK 24 61 - 39 - 3.0/2738=4, ~2739=3...(19) HE3 LYS 98 - HG3 LYS 13 OK 24 61 - 39 - 3.0/2738=4, ~2739=3...(19) HG3 GLN 81 - HG3 LYS 13 OK 17 98 - 17 - 327/3.9=3, 305/3.0=2...(7) HG3 GLN 81 - HG2 LYS 13 OK 17 98 - 17 - 327/3.9=3, 305/3.0=2...(7) HG3 GLN 86 - HG3 LYS 13 OK 10 91 - 11 - 327/3.9=1, 316/3.0=1, 316/3.0=1 HG3 GLN 86 - HG2 LYS 13 OK 10 91 - 11 - 327/3.9=1, 305/3.0=1, 316/3.0=1 HB2 ASP 53 - HG3 LYS 13 lone 9 100 - 9 - 327/3.9=2, 4.0/6667=1 HB2 ASP 53 - HG2 LYS 13 lone 9 100 - 9 - 327/3.9=2, 4.0/6667=1 HG3 GLN 49 - HG3 LYS 13 poor 8 71 - 11 - 1.8/8790=1, 3.5/9377=1...(5) HG3 GLN 49 - HG2 LYS 13 poor 8 71 - 11 - 1.8/8790=1, 3.5/9377=1...(5) HB3 TYR 39 - HG3 LYS 13 lone 8 85 - 10 - 4.4/8537=6, 10315/8540=1 HB3 TYR 39 - HG2 LYS 13 lone 8 85 - 10 - 4.4/8537=6, 10315/8540=1 HB2 ASP 65 - HG3 LYS 13 lone 6 81 - 8 - 4.6/6862=2 HB2 ASP 65 - HG2 LYS 13 lone 6 81 - 8 - 4.6/6862=2 HB3 ASN 20 - HG2 LYS 13 lone 1 65 - 2 - HB3 ASN 20 - HG3 LYS 13 lone 1 65 - 2 - Peak 284 from cnoeabs.peaks (8.54, 1.15, 23.43 ppm; 5.09 A): 4 out of 12 assignments used, quality = 1.00: * H VAL 14 + HG2 LYS 13 OK 100 100 - 100 - 5.0=100 H VAL 14 + HG3 LYS 13 OK 100 100 - 100 - 5.0=100 H ASP 46 + HG3 LYS 13 OK 48 77 - 62 - ~264=8, ~253=8...(18) H ASP 46 + HG2 LYS 13 OK 48 77 - 62 - ~264=8, ~253=8...(18) H ILE 67 - HG2 LYS 13 OK 44 100 - 44 - 273/3.0=7, 251/3.9=5...(14) H ILE 67 - HG3 LYS 13 OK 44 100 - 44 - 273/3.0=7, 251/3.9=5...(14) H ILE 28 - HG2 LYS 13 OK 26 85 - 31 - 4.5/8998=5, 273/3.0=3...(10) H ILE 28 - HG3 LYS 13 OK 26 85 - 31 - 4.5/8998=5, 273/3.0=3...(10) H GLU 56 - HG3 LYS 13 OK 21 100 - 21 - 273/3.0=4, 251/3.9=2...(5) H GLU 56 - HG2 LYS 13 OK 21 100 - 21 - 273/3.0=4, 251/3.9=2...(5) H SER 9 - HG2 LYS 13 lone 4 63 - 6 - H SER 9 - HG3 LYS 13 lone 4 63 - 6 - Peak 285 from cnoeabs.peaks (8.85, 1.15, 23.43 ppm; 3.67 A): 2 out of 10 assignments used, quality = 0.94: * H LYS 13 + HG3 LYS 13 OK 76 100 - 76 - 4.9=43, 6118/3.0=12...(17) H LYS 13 + HG2 LYS 13 OK 76 100 - 76 - 4.9=43, 6118/3.0=12...(17) H SER 105 - HG3 LYS 13 OK 23 99 - 23 - 10248/5.0=6, 263/3.0=4...(9) H SER 105 - HG2 LYS 13 OK 23 99 - 23 - 10248/5.0=6, 263/3.0=4...(9) H ALA 64 - HG2 LYS 13 OK 17 100 - 17 - 263/3.0=4, 252/3.0=3...(4) H ALA 64 - HG3 LYS 13 OK 17 100 - 17 - 263/3.0=4, 252/3.0=3...(4) H GLU 101 - HG3 LYS 13 OK 11 100 - 11 - 252/3.0=2, 263/3.0=2, 241/3.9=1 H GLU 101 - HG2 LYS 13 OK 11 100 - 11 - 252/3.0=2, 263/3.0=2, 241/3.9=1 H TRP 80 - HG2 LYS 13 lone 4 79 - 5 - H TRP 80 - HG3 LYS 13 lone 4 79 - 5 - Peak 286 from cnoeabs.peaks (5.15, 1.15, 23.43 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 13 + HG3 LYS 13 OK 96 100 - 96 - 3.9=91, 6129/5.0=13...(19) HA LYS 13 + HG2 LYS 13 OK 96 100 - 96 - 3.9=91, 6129/5.0=13...(19) HA ASP 46 - HG3 LYS 13 OK 43 88 - 49 - 264/3.0=8, 253/3.0=8...(22) HA ASP 46 - HG2 LYS 13 OK 43 88 - 49 - 264/3.0=8, 253/3.0=8...(22) Peak 287 from cnoeabs.peaks (1.31, 1.15, 23.43 ppm; 3.17 A): 4 out of 16 assignments used, quality = 1.00: * HB2 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.0=100 HB2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.0=100 HB3 LYS 98 + HG2 LYS 13 OK 48 100 - 48 - 2708=5, 265/3.0=4...(27) HB3 LYS 98 + HG3 LYS 13 OK 48 100 - 48 - 2708=5, 265/3.0=4...(27) HG2 ARG 66 - HG3 LYS 13 OK 40 95 - 42 - 2057=4, 265/3.0=4...(22) HG2 ARG 66 - HG2 LYS 13 OK 40 95 - 42 - 2057=4, 265/3.0=4...(22) HG2 LYS 58 - HG2 LYS 13 OK 30 82 - 36 - 3.0/10441=3, 1.8/10442=3...(17) HG2 LYS 58 - HG3 LYS 13 OK 30 82 - 36 - 3.0/10441=3, 1.8/10442=3...(17) HB ILE 61 - HG2 LYS 13 poor 9 68 - 13 - 3.2/8376=2, 2.1/8369=2, ~8369=1 HB ILE 61 - HG3 LYS 13 poor 9 68 - 13 - 3.2/8376=2, 2.1/8369=2, ~8369=1 HG12 ILE 28 - HG3 LYS 13 poor 7 61 - 11 - HG12 ILE 28 - HG2 LYS 13 poor 7 61 - 11 - HG3 LYS 88 - HG3 LYS 13 lone 5 98 - 5 - HG3 LYS 88 - HG2 LYS 13 lone 5 98 - 5 - QB ALA 93 - HG2 LYS 13 lone 3 100 - 3 - QB ALA 93 - HG3 LYS 13 lone 3 100 - 3 - Peak 288 from cnoeabs.peaks (1.60, 1.15, 23.43 ppm; 3.19 A): 2 out of 34 assignments used, quality = 1.00: HB3 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.0=100 * HB3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.0=100 HB2 ARG 66 - HG2 LYS 13 OK 37 99 - 38 - 255/3.0=3, 2.9/2057=2...(18) HB2 ARG 66 - HG3 LYS 13 OK 37 99 - 38 - 255/3.0=3, 2.9/2057=2...(18) HD2 LYS 58 - HG3 LYS 13 OK 34 91 - 37 - 1.8/10441=5, ~10441=3...(14) HD2 LYS 58 - HG2 LYS 13 OK 34 91 - 37 - 1.8/10441=5, ~10441=3...(14) HG LEU 36 - HG2 LYS 13 OK 29 70 - 42 - 2.1/1055=4, 3.0/1031=3...(17) HG LEU 36 - HG3 LYS 13 OK 29 70 - 42 - 2.1/1055=4, 3.0/1031=3...(17) HB ILE 11 - HG2 LYS 13 OK 17 75 - 23 - 4.0/8787=2, 8757/1.8=2...(9) HB ILE 11 - HG3 LYS 13 OK 17 75 - 23 - 4.0/8787=2, 8757/1.8=2...(9) HG13 ILE 67 - HG2 LYS 13 OK 15 100 - 15 - 2.1/8428=2, ~8428=2...(4) HG13 ILE 67 - HG3 LYS 13 OK 15 100 - 15 - 2.1/8428=2, ~8428=2...(4) HB2 LEU 55 - HG2 LYS 13 OK 13 100 - 13 - 1669/5.0=1, 1.8/8803=1 HB2 LEU 55 - HG3 LYS 13 OK 13 100 - 13 - 1669/5.0=1, 1.8/8803=1 HB ILE 28 - HG2 LYS 13 OK 12 92 - 13 - 751/5.0=1 HB ILE 28 - HG3 LYS 13 OK 12 92 - 13 - 751/5.0=1 HB2 ARG 44 - HG3 LYS 13 lone 7 91 - 8 - HB2 ARG 44 - HG2 LYS 13 lone 7 91 - 8 - HB2 GLN 50 - HG3 LYS 13 lone 6 85 - 8 - 4.5/8537=2 HB2 GLN 50 - HG2 LYS 13 lone 6 85 - 8 - 4.5/8537=2 HB2 LEU 70 - HG2 LYS 13 lone 6 100 - 6 - HB2 LEU 70 - HG3 LYS 13 lone 6 100 - 6 - QB ALA 62 - HG2 LYS 13 lone 6 87 - 6 - 10459/4.9=1 QB ALA 62 - HG3 LYS 13 lone 6 87 - 6 - 10459/4.9=1 HG13 ILE 77 - HG2 LYS 13 lone 5 82 - 6 - HG13 ILE 77 - HG3 LYS 13 lone 5 82 - 6 - HG2 ARG 44 - HG2 LYS 13 lone 5 82 - 5 - HG2 ARG 44 - HG3 LYS 13 lone 5 82 - 5 - HG3 ARG 44 - HG2 LYS 13 lone 4 79 - 5 - HG3 ARG 44 - HG3 LYS 13 lone 4 79 - 5 - HD2 LYS 31 - HG3 LYS 13 lone 3 87 - 4 - HD2 LYS 31 - HG2 LYS 13 lone 3 87 - 4 - HD3 LYS 31 - HG3 LYS 13 lone 3 87 - 4 - HD3 LYS 31 - HG2 LYS 13 lone 3 87 - 4 - Peak 289 from cnoeabs.peaks (1.15, 1.15, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 HG2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 Reference assignment not found: HG2 LYS 13 - HG3 LYS 13 Peak 290 from cnoeabs.peaks (1.15, 1.15, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 HG2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 Peak 291 from cnoeabs.peaks (1.48, 1.15, 23.43 ppm; 3.01 A): 4 out of 20 assignments used, quality = 1.00: HD3 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.0=100 HD3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.0=100 HD2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.0=100 * HD2 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.0=100 HB2 LEU 36 - HG3 LYS 13 OK 37 92 - 41 - 1031=4, 1.8/1039=4...(19) HB2 LEU 36 - HG2 LYS 13 OK 37 92 - 41 - 1031=4, 1.8/1039=4...(19) HG3 LYS 58 - HG2 LYS 13 OK 31 98 - 32 - 3.0/10441=3, 10442=2...(15) HG3 LYS 58 - HG3 LYS 13 OK 31 98 - 32 - 3.0/10441=3, 10442=2...(15) QB ALA 45 - HG3 LYS 13 OK 19 99 - 19 - 9270/3.9=3, 8293/3.0=3...(7) QB ALA 45 - HG2 LYS 13 OK 19 99 - 19 - 9270/3.9=3, 8293/3.0=3...(7) HB3 LEU 51 - HG3 LYS 13 OK 15 100 - 15 - ~1453=1 HB3 LEU 51 - HG2 LYS 13 OK 15 100 - 15 - ~1453=1 HB2 LEU 109 - HG2 LYS 13 lone 9 100 - 8 - HB2 LEU 109 - HG3 LYS 13 lone 9 100 - 8 - HG2 PRO 43 - HG2 LYS 13 lone 5 100 - 5 - HG2 PRO 43 - HG3 LYS 13 lone 5 100 - 5 - HB ILE 77 - HG3 LYS 13 lone 5 95 - 5 - HB ILE 77 - HG2 LYS 13 lone 5 95 - 5 - QB ALA 57 - HG2 LYS 13 lone 2 63 - 4 - QB ALA 57 - HG3 LYS 13 lone 2 63 - 4 - Peak 292 from cnoeabs.peaks (1.48, 1.15, 23.43 ppm; 3.01 A): 4 out of 20 assignments used, quality = 1.00: HD3 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.0=100 * HD3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.0=100 HD2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.0=100 HD2 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.0=100 HB2 LEU 36 - HG3 LYS 13 OK 37 92 - 41 - 1031=4, 1.8/1039=4...(19) HB2 LEU 36 - HG2 LYS 13 OK 37 92 - 41 - 1031=4, 1.8/1039=4...(19) HG3 LYS 58 - HG2 LYS 13 OK 31 98 - 32 - 3.0/10441=3, 10442=2...(15) HG3 LYS 58 - HG3 LYS 13 OK 31 98 - 32 - 3.0/10441=3, 10442=2...(15) QB ALA 45 - HG3 LYS 13 OK 19 99 - 19 - 9270/3.9=3, 8293/3.0=3...(7) QB ALA 45 - HG2 LYS 13 OK 19 99 - 19 - 9270/3.9=3, 8293/3.0=3...(7) HB3 LEU 51 - HG3 LYS 13 OK 15 100 - 15 - ~1453=1 HB3 LEU 51 - HG2 LYS 13 OK 15 100 - 15 - ~1453=1 HB2 LEU 109 - HG2 LYS 13 lone 9 100 - 8 - HB2 LEU 109 - HG3 LYS 13 lone 9 100 - 8 - HG2 PRO 43 - HG2 LYS 13 lone 5 100 - 5 - HG2 PRO 43 - HG3 LYS 13 lone 5 100 - 5 - HB ILE 77 - HG3 LYS 13 lone 5 95 - 5 - HB ILE 77 - HG2 LYS 13 lone 5 95 - 5 - QB ALA 57 - HG2 LYS 13 lone 2 63 - 4 - QB ALA 57 - HG3 LYS 13 lone 2 63 - 4 - Peak 293 from cnoeabs.peaks (2.60, 1.15, 23.43 ppm; 3.98 A): 2 out of 12 assignments used, quality = 1.00: * HE2 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.9=100 HE2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.9=100 HB2 ASP 46 - HG3 LYS 13 OK 43 99 - 44 - 271/3.0=6, 1328/3.9=5...(15) HB2 ASP 46 - HG2 LYS 13 OK 43 99 - 44 - 271/3.0=6, 1328/3.9=5...(15) HB3 GLN 81 - HG2 LYS 13 OK 13 70 - 18 - 337/3.9=3, ~11173=2...(9) HB3 GLN 81 - HG3 LYS 13 OK 13 70 - 18 - 337/3.9=3, ~11173=2...(9) HB3 ASP 53 - HG3 LYS 13 lone 6 73 - 8 - 337/3.9=1, 4.0/6667=1 HB3 ASP 53 - HG2 LYS 13 lone 6 73 - 8 - 337/3.9=1, 4.0/6667=1 HG3 GLU 75 - HG3 LYS 13 lone 4 100 - 3 - HG3 GLU 75 - HG2 LYS 13 lone 4 100 - 3 - HG3 GLN 72 - HG2 LYS 13 lone 2 61 - 4 - HG3 GLN 72 - HG3 LYS 13 lone 2 61 - 4 - Peak 294 from cnoeabs.peaks (2.48, 1.15, 23.43 ppm; 4.24 A): 2 out of 18 assignments used, quality = 1.00: * HE3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 - 3.9=100 HE3 LYS 13 + HG2 LYS 13 OK 100 100 - 100 - 3.9=100 HE3 LYS 98 - HG2 LYS 13 OK 24 61 - 39 - 3.0/2738=4, ~2739=3...(19) HE3 LYS 98 - HG3 LYS 13 OK 24 61 - 39 - 3.0/2738=4, ~2739=3...(19) HG3 GLN 81 - HG3 LYS 13 OK 17 98 - 17 - 327/3.9=3, 305/3.0=2...(7) HG3 GLN 81 - HG2 LYS 13 OK 17 98 - 17 - 327/3.9=3, 305/3.0=2...(7) HG3 GLN 86 - HG3 LYS 13 OK 10 91 - 11 - 327/3.9=1, 316/3.0=1, 316/3.0=1 HG3 GLN 86 - HG2 LYS 13 OK 10 91 - 11 - 327/3.9=1, 305/3.0=1, 316/3.0=1 HB2 ASP 53 - HG3 LYS 13 lone 9 100 - 9 - 327/3.9=2, 4.0/6667=1 HB2 ASP 53 - HG2 LYS 13 lone 9 100 - 9 - 327/3.9=2, 4.0/6667=1 HG3 GLN 49 - HG3 LYS 13 poor 8 71 - 11 - 1.8/8790=1, 3.5/9377=1...(5) HG3 GLN 49 - HG2 LYS 13 poor 8 71 - 11 - 1.8/8790=1, 3.5/9377=1...(5) HB3 TYR 39 - HG3 LYS 13 lone 8 85 - 10 - 4.4/8537=6, 10315/8540=1 HB3 TYR 39 - HG2 LYS 13 lone 8 85 - 10 - 4.4/8537=6, 10315/8540=1 HB2 ASP 65 - HG3 LYS 13 lone 6 81 - 8 - 4.6/6862=2 HB2 ASP 65 - HG2 LYS 13 lone 6 81 - 8 - 4.6/6862=2 HB3 ASN 20 - HG2 LYS 13 lone 1 65 - 2 - HB3 ASN 20 - HG3 LYS 13 lone 1 65 - 2 - Peak 295 from cnoeabs.peaks (8.54, 1.15, 23.43 ppm; 5.09 A): 4 out of 12 assignments used, quality = 1.00: H VAL 14 + HG2 LYS 13 OK 100 100 - 100 - 5.0=100 * H VAL 14 + HG3 LYS 13 OK 100 100 - 100 - 5.0=100 H ASP 46 + HG3 LYS 13 OK 48 77 - 62 - ~264=8, ~253=8...(18) H ASP 46 + HG2 LYS 13 OK 48 77 - 62 - ~264=8, ~253=8...(18) H ILE 67 - HG2 LYS 13 OK 44 100 - 44 - 273/3.0=7, 251/3.9=5...(14) H ILE 67 - HG3 LYS 13 OK 44 100 - 44 - 273/3.0=7, 251/3.9=5...(14) H ILE 28 - HG2 LYS 13 OK 26 85 - 31 - 4.5/8998=5, 273/3.0=3...(10) H ILE 28 - HG3 LYS 13 OK 26 85 - 31 - 4.5/8998=5, 273/3.0=3...(10) H GLU 56 - HG3 LYS 13 OK 21 100 - 21 - 273/3.0=4, 251/3.9=2...(5) H GLU 56 - HG2 LYS 13 OK 21 100 - 21 - 273/3.0=4, 251/3.9=2...(5) H SER 9 - HG2 LYS 13 lone 4 63 - 6 - H SER 9 - HG3 LYS 13 lone 4 63 - 6 - Peak 297 from cnoeabs.peaks (5.15, 1.48, 28.30 ppm; 4.56 A): 4 out of 4 assignments used, quality = 1.00: HA LYS 13 + HD3 LYS 13 OK 91 100 - 91 - 5.4=62, 286/3.0=14...(23) * HA LYS 13 + HD2 LYS 13 OK 91 100 - 91 - 5.4=62, 286/3.0=14...(23) HA ASP 46 + HD3 LYS 13 OK 56 88 - 64 - 264/3.8=10, 253/3.8=10...(23) HA ASP 46 + HD2 LYS 13 OK 56 88 - 64 - 264/3.8=10, 253/3.8=10...(23) Peak 298 from cnoeabs.peaks (1.31, 1.48, 28.30 ppm; 3.58 A): 2 out of 16 assignments used, quality = 0.99: HB2 LYS 13 + HD3 LYS 13 OK 93 100 - 93 - 3.8=86, 320/3.0=8...(16) * HB2 LYS 13 + HD2 LYS 13 OK 93 100 - 93 - 3.8=86, 320/3.0=8...(16) HB3 LYS 98 - HD2 LYS 13 OK 39 100 - 39 - 265/3.8=4, 320/3.0=4...(18) HB3 LYS 98 - HD3 LYS 13 OK 39 100 - 39 - 265/3.8=4, 320/3.0=4...(18) HG2 LYS 58 - HD3 LYS 13 OK 35 82 - 42 - 1787=3, 1787/1.8=3...(24) HG2 LYS 58 - HD2 LYS 13 OK 35 82 - 42 - 1787=3, 1787/1.8=3...(24) HG2 ARG 66 - HD2 LYS 13 OK 30 95 - 32 - 265/3.8=4, 2057/3.0=3...(11) HG2 ARG 66 - HD3 LYS 13 OK 30 95 - 32 - 265/3.8=4, 2057/3.0=3...(11) HB ILE 61 - HD2 LYS 13 poor 8 68 - 11 - 3.2/9622=2, ~8372=1...(4) HB ILE 61 - HD3 LYS 13 poor 8 68 - 11 - 3.2/9622=2, ~8372=1...(4) HG12 ILE 28 - HD3 LYS 13 lone 5 61 - 8 - HG12 ILE 28 - HD2 LYS 13 lone 5 61 - 8 - HG3 LYS 88 - HD3 LYS 13 lone 5 98 - 5 - HG3 LYS 88 - HD2 LYS 13 lone 5 98 - 5 - QB ALA 93 - HD2 LYS 13 lone 3 100 - 3 - QB ALA 93 - HD3 LYS 13 lone 3 100 - 3 - Peak 299 from cnoeabs.peaks (1.60, 1.48, 28.30 ppm; 3.58 A): 2 out of 34 assignments used, quality = 1.00: * HB3 LYS 13 + HD2 LYS 13 OK 94 100 - 94 - 3.8=86, 1.8/298=8...(16) HB3 LYS 13 + HD3 LYS 13 OK 94 100 - 94 - 3.8=86, 1.8/298=8...(16) HD2 LYS 58 - HD2 LYS 13 OK 38 91 - 42 - 1.8/1820=4, 3.0/1787=3...(22) HD2 LYS 58 - HD3 LYS 13 OK 38 91 - 42 - 1.8/1820=4, 3.0/1787=3...(22) HB2 ARG 66 - HD3 LYS 13 OK 31 99 - 31 - 255/3.8=3, 321/3.0=3...(11) HB2 ARG 66 - HD2 LYS 13 OK 31 99 - 31 - 255/3.8=3, 321/3.0=3...(11) HG LEU 36 - HD3 LYS 13 OK 31 70 - 44 - 2.1/1059=3, 2.1/1051=3...(27) HG LEU 36 - HD2 LYS 13 OK 31 70 - 44 - 2.1/1059=3, 2.1/1051=3...(27) HB ILE 11 - HD2 LYS 13 OK 14 75 - 19 - 8757/3.0=2, 8757/3.0=2...(7) HB ILE 11 - HD3 LYS 13 OK 14 75 - 19 - 8757/3.0=2, 8757/3.0=2...(7) HB2 GLN 50 - HD2 LYS 13 OK 13 85 - 15 - 4.5/9393=2, 4.5/9394=2...(4) HB2 GLN 50 - HD3 LYS 13 OK 13 85 - 15 - 4.5/9393=2, 4.5/9394=2...(4) HG13 ILE 67 - HD2 LYS 13 OK 13 100 - 13 - 255/3.8=1, ~8428=1 HG13 ILE 67 - HD3 LYS 13 OK 13 100 - 13 - 255/3.8=1, ~8428=1 HB2 ARG 44 - HD3 LYS 13 OK 11 91 - 12 - 3.0/9251=1, 4.1/6549=1 HB2 ARG 44 - HD2 LYS 13 OK 11 91 - 12 - 3.0/9251=1, 4.1/6549=1 HB2 LEU 55 - HD3 LYS 13 OK 11 100 - 11 - 1.8/8804=1 HB2 LEU 55 - HD2 LYS 13 OK 11 100 - 11 - 1.8/8804=1 HB ILE 28 - HD3 LYS 13 poor 9 92 - 10 - HB ILE 28 - HD2 LYS 13 poor 9 92 - 10 - HG13 ILE 77 - HD2 LYS 13 lone 8 82 - 10 - HG13 ILE 77 - HD3 LYS 13 lone 8 82 - 10 - HG2 ARG 44 - HD2 LYS 13 lone 6 82 - 8 - 4.0/9251=1, 2.9/8798=1 HG2 ARG 44 - HD3 LYS 13 lone 6 82 - 8 - 4.0/9251=1, 2.9/8798=1 QB ALA 62 - HD3 LYS 13 lone 6 87 - 7 - 9652/3.0=2 QB ALA 62 - HD2 LYS 13 lone 6 87 - 7 - 9652/3.0=2 HG3 ARG 44 - HD2 LYS 13 lone 6 79 - 7 - 4.0/9251=1, 2.9/8798=1 HG3 ARG 44 - HD3 LYS 13 lone 6 79 - 7 - 4.0/9251=1, 2.9/8798=1 HB2 LEU 70 - HD2 LYS 13 lone 5 100 - 5 - HB2 LEU 70 - HD3 LYS 13 lone 5 100 - 5 - HD2 LYS 31 - HD2 LYS 13 lone 4 87 - 4 - HD2 LYS 31 - HD3 LYS 13 lone 4 87 - 4 - HD3 LYS 31 - HD3 LYS 13 lone 4 87 - 4 - HD3 LYS 31 - HD2 LYS 13 lone 4 87 - 4 - Peak 300 from cnoeabs.peaks (1.15, 1.48, 28.30 ppm; 3.02 A): 4 out of 22 assignments used, quality = 1.00: HG3 LYS 13 + HD2 LYS 13 OK 100 100 - 100 - 3.0=100 * HG2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 - 3.0=100 HG2 LYS 13 + HD3 LYS 13 OK 100 100 - 100 - 3.0=100 HG3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 - 3.0=100 QD1 LEU 36 - HD3 LYS 13 OK 36 100 - 36 - 1059=4, 1059/1.8=3...(15) QD1 LEU 36 - HD2 LYS 13 OK 36 100 - 36 - 1059=4, 1059/1.8=3...(15) HB2 LYS 98 - HD2 LYS 13 OK 29 100 - 29 - 2699/3.8=3, 1.8/309=2...(12) HB2 LYS 98 - HD3 LYS 13 OK 29 100 - 29 - 2699/3.8=3, 1.8/309=2...(12) HG3 ARG 66 - HD2 LYS 13 OK 21 95 - 22 - 1.8/309=2, 267/3.8=1...(9) HG3 ARG 66 - HD3 LYS 13 OK 21 95 - 22 - 1.8/309=2, 267/3.8=1...(9) HD3 LYS 98 - HD3 LYS 13 OK 18 68 - 27 - 1.8/8799=2, 3.5/298=2...(10) HD3 LYS 98 - HD2 LYS 13 OK 18 68 - 27 - 1.8/8799=2, 3.5/298=2...(10) HB2 LEU 12 - HD3 LYS 13 OK 15 73 - 20 - 4.5/6123=3, 1.8/8798=2...(5) HB2 LEU 12 - HD2 LYS 13 OK 15 73 - 20 - 4.5/6123=3, 1.8/8798=2...(5) HG LEU 51 - HD3 LYS 13 OK 13 61 - 21 - 2.1/1477=3, 3.0/1453=2...(7) HG LEU 51 - HD2 LYS 13 OK 13 61 - 21 - 2.1/1477=3, 3.0/1453=2...(7) HD3 LYS 52 - HD2 LYS 13 lone 8 99 - 8 - HD3 LYS 52 - HD3 LYS 13 lone 8 99 - 8 - HB VAL 14 - HD3 LYS 13 lone 6 84 - 7 - HB VAL 14 - HD2 LYS 13 lone 6 84 - 7 - QG2 THR 5 - HD2 LYS 13 lone 1 96 - 1 - QG2 THR 5 - HD3 LYS 13 lone 1 96 - 1 - Peak 301 from cnoeabs.peaks (1.15, 1.48, 28.30 ppm; 3.02 A): 4 out of 22 assignments used, quality = 1.00: * HG3 LYS 13 + HD2 LYS 13 OK 100 100 - 100 - 3.0=100 HG2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 - 3.0=100 HG2 LYS 13 + HD3 LYS 13 OK 100 100 - 100 - 3.0=100 HG3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 - 3.0=100 QD1 LEU 36 - HD3 LYS 13 OK 36 100 - 36 - 1059=4, 1059/1.8=3...(15) QD1 LEU 36 - HD2 LYS 13 OK 36 100 - 36 - 1059=4, 1059/1.8=3...(15) HB2 LYS 98 - HD2 LYS 13 OK 29 100 - 29 - 2699/3.8=3, 1.8/309=2...(12) HB2 LYS 98 - HD3 LYS 13 OK 29 100 - 29 - 2699/3.8=3, 1.8/309=2...(12) HG3 ARG 66 - HD2 LYS 13 OK 21 95 - 22 - 1.8/309=2, 267/3.8=1...(9) HG3 ARG 66 - HD3 LYS 13 OK 21 95 - 22 - 1.8/309=2, 267/3.8=1...(9) HD3 LYS 98 - HD3 LYS 13 OK 18 68 - 27 - 1.8/8799=2, 3.5/298=2...(10) HD3 LYS 98 - HD2 LYS 13 OK 18 68 - 27 - 1.8/8799=2, 3.5/298=2...(10) HB2 LEU 12 - HD3 LYS 13 OK 15 73 - 20 - 4.5/6123=3, 1.8/8798=2...(5) HB2 LEU 12 - HD2 LYS 13 OK 15 73 - 20 - 4.5/6123=3, 1.8/8798=2...(5) HG LEU 51 - HD3 LYS 13 OK 13 61 - 21 - 2.1/1477=3, 3.0/1453=2...(7) HG LEU 51 - HD2 LYS 13 OK 13 61 - 21 - 2.1/1477=3, 3.0/1453=2...(7) HD3 LYS 52 - HD2 LYS 13 lone 8 99 - 8 - HD3 LYS 52 - HD3 LYS 13 lone 8 99 - 8 - HB VAL 14 - HD3 LYS 13 lone 6 84 - 7 - HB VAL 14 - HD2 LYS 13 lone 6 84 - 7 - QG2 THR 5 - HD2 LYS 13 lone 1 96 - 1 - QG2 THR 5 - HD3 LYS 13 lone 1 96 - 1 - Peak 302 from cnoeabs.peaks (1.48, 1.48, 28.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 * HD2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 Peak 303 from cnoeabs.peaks (1.48, 1.48, 28.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 HD2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 Reference assignment not found: HD3 LYS 13 - HD2 LYS 13 Peak 304 from cnoeabs.peaks (2.60, 1.48, 28.30 ppm; 3.39 A): 2 out of 12 assignments used, quality = 1.00: HE2 LYS 13 + HD3 LYS 13 OK 100 100 - 100 - 3.0=100 * HE2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 - 3.0=100 HB2 ASP 46 - HD3 LYS 13 OK 35 99 - 36 - 271/3.8=4, 9276/1.8=4...(17) HB2 ASP 46 - HD2 LYS 13 OK 35 99 - 36 - 271/3.8=4, 9276/1.8=4...(17) HB3 GLN 81 - HD2 LYS 13 OK 17 70 - 24 - 337/3.0=3, 3.0/11173=3...(11) HB3 GLN 81 - HD3 LYS 13 OK 17 70 - 24 - 337/3.0=3, 3.0/11173=3...(11) HB3 ASP 53 - HD3 LYS 13 lone 6 73 - 8 - 337/3.0=1 HB3 ASP 53 - HD2 LYS 13 lone 6 73 - 8 - 337/3.0=1 HG3 GLU 75 - HD3 LYS 13 lone 3 100 - 3 - HG3 GLU 75 - HD2 LYS 13 lone 3 100 - 3 - HG3 GLN 72 - HD2 LYS 13 lone 2 61 - 3 - HG3 GLN 72 - HD3 LYS 13 lone 2 61 - 3 - Peak 305 from cnoeabs.peaks (2.48, 1.48, 28.30 ppm; 3.62 A): 2 out of 18 assignments used, quality = 1.00: HE3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 - 3.0=100 * HE3 LYS 13 + HD2 LYS 13 OK 100 100 - 100 - 3.0=100 HG3 GLN 81 - HD2 LYS 13 OK 22 98 - 23 - 327/3.0=3, 3.7/11173=2...(11) HG3 GLN 81 - HD3 LYS 13 OK 22 98 - 23 - 327/3.0=3, 3.7/11173=2...(11) HE3 LYS 98 - HD3 LYS 13 OK 13 61 - 21 - 3.0/8799=2, 327/3.0=2...(9) HE3 LYS 98 - HD2 LYS 13 OK 13 61 - 21 - 3.0/8799=2, 327/3.0=2...(9) HG3 GLN 86 - HD3 LYS 13 OK 10 91 - 11 - 327/3.0=1, 1.8/8791=1 HG3 GLN 86 - HD2 LYS 13 OK 10 91 - 11 - 327/3.0=1, 1.8/8791=1 HB2 ASP 53 - HD3 LYS 13 lone 9 100 - 9 - 327/3.0=2, ~1611=1 HB2 ASP 53 - HD2 LYS 13 lone 9 100 - 9 - 327/3.0=2, ~1611=1 HG3 GLN 49 - HD3 LYS 13 poor 7 71 - 10 - 1.8/8791=1 HG3 GLN 49 - HD2 LYS 13 poor 7 71 - 10 - 1.8/8791=1 HB3 TYR 39 - HD3 LYS 13 lone 5 85 - 6 - HB3 TYR 39 - HD2 LYS 13 lone 5 85 - 6 - HB2 ASP 65 - HD3 LYS 13 lone 4 81 - 5 - HB2 ASP 65 - HD2 LYS 13 lone 4 81 - 5 - HB3 ASN 20 - HD2 LYS 13 lone 1 65 - 1 - HB3 ASN 20 - HD3 LYS 13 lone 1 65 - 1 - Peak 307 from cnoeabs.peaks (8.85, 1.48, 28.30 ppm; 5.83 A): 2 out of 10 assignments used, quality = 1.00: * H LYS 13 + HD3 LYS 13 OK 100 100 - 100 - 5.8=100 H LYS 13 + HD2 LYS 13 OK 100 100 - 100 - 5.8=100 H SER 105 - HD3 LYS 13 OK 33 99 - 34 - 252/3.8=7, 263/3.8=6...(7) H SER 105 - HD2 LYS 13 OK 33 99 - 34 - 252/3.8=7, 263/3.8=6...(7) H ALA 64 - HD2 LYS 13 OK 26 100 - 26 - 263/3.8=7, 252/3.8=7...(5) H ALA 64 - HD3 LYS 13 OK 26 100 - 26 - 263/3.8=7, 252/3.8=7...(5) H GLU 101 - HD3 LYS 13 OK 20 100 - 20 - 252/3.8=4, 263/3.8=4...(6) H GLU 101 - HD2 LYS 13 OK 20 100 - 20 - 252/3.8=4, 263/3.8=4...(6) H TRP 80 - HD2 LYS 13 lone 8 79 - 10 - 252/3.8=1, 263/3.8=1, 241/5.4=1 H TRP 80 - HD3 LYS 13 lone 8 79 - 10 - 252/3.8=1, 263/3.8=1, 241/5.4=1 Peak 308 from cnoeabs.peaks (5.15, 1.48, 28.30 ppm; 4.56 A): 4 out of 4 assignments used, quality = 1.00: * HA LYS 13 + HD3 LYS 13 OK 91 100 - 91 - 5.4=62, 286/3.0=14...(23) HA LYS 13 + HD2 LYS 13 OK 91 100 - 91 - 5.4=62, 286/3.0=14...(23) HA ASP 46 + HD3 LYS 13 OK 56 88 - 64 - 264/3.8=10, 253/3.8=10...(23) HA ASP 46 + HD2 LYS 13 OK 56 88 - 64 - 264/3.8=10, 253/3.8=10...(23) Peak 309 from cnoeabs.peaks (1.31, 1.48, 28.30 ppm; 3.58 A): 2 out of 16 assignments used, quality = 0.99: * HB2 LYS 13 + HD3 LYS 13 OK 93 100 - 93 - 3.8=86, 320/3.0=8...(16) HB2 LYS 13 + HD2 LYS 13 OK 93 100 - 93 - 3.8=86, 320/3.0=8...(16) HB3 LYS 98 - HD2 LYS 13 OK 39 100 - 39 - 265/3.8=4, 320/3.0=4...(18) HB3 LYS 98 - HD3 LYS 13 OK 39 100 - 39 - 265/3.8=4, 320/3.0=4...(18) HG2 LYS 58 - HD3 LYS 13 OK 35 82 - 42 - 1787=3, 1787/1.8=3...(24) HG2 LYS 58 - HD2 LYS 13 OK 35 82 - 42 - 1787=3, 1787/1.8=3...(24) HG2 ARG 66 - HD2 LYS 13 OK 30 95 - 32 - 265/3.8=4, 2057/3.0=3...(11) HG2 ARG 66 - HD3 LYS 13 OK 30 95 - 32 - 265/3.8=4, 2057/3.0=3...(11) HB ILE 61 - HD2 LYS 13 poor 8 68 - 11 - 3.2/9622=2, ~8372=1...(4) HB ILE 61 - HD3 LYS 13 poor 8 68 - 11 - 3.2/9622=2, ~8372=1...(4) HG12 ILE 28 - HD3 LYS 13 lone 5 61 - 8 - HG12 ILE 28 - HD2 LYS 13 lone 5 61 - 8 - HG3 LYS 88 - HD3 LYS 13 lone 5 98 - 5 - HG3 LYS 88 - HD2 LYS 13 lone 5 98 - 5 - QB ALA 93 - HD2 LYS 13 lone 3 100 - 3 - QB ALA 93 - HD3 LYS 13 lone 3 100 - 3 - Peak 310 from cnoeabs.peaks (1.60, 1.48, 28.30 ppm; 3.58 A): 2 out of 34 assignments used, quality = 1.00: HB3 LYS 13 + HD2 LYS 13 OK 94 100 - 94 - 3.8=86, 1.8/298=8...(16) * HB3 LYS 13 + HD3 LYS 13 OK 94 100 - 94 - 3.8=86, 1.8/298=8...(16) HD2 LYS 58 - HD2 LYS 13 OK 38 91 - 42 - 1.8/1820=4, 3.0/1787=3...(22) HD2 LYS 58 - HD3 LYS 13 OK 38 91 - 42 - 1.8/1820=4, 3.0/1787=3...(22) HB2 ARG 66 - HD3 LYS 13 OK 31 99 - 31 - 255/3.8=3, 321/3.0=3...(11) HB2 ARG 66 - HD2 LYS 13 OK 31 99 - 31 - 255/3.8=3, 321/3.0=3...(11) HG LEU 36 - HD3 LYS 13 OK 31 70 - 44 - 2.1/1059=3, 2.1/1051=3...(27) HG LEU 36 - HD2 LYS 13 OK 31 70 - 44 - 2.1/1059=3, 2.1/1051=3...(27) HB ILE 11 - HD2 LYS 13 OK 14 75 - 19 - 8757/3.0=2, 8757/3.0=2...(7) HB ILE 11 - HD3 LYS 13 OK 14 75 - 19 - 8757/3.0=2, 8757/3.0=2...(7) HB2 GLN 50 - HD2 LYS 13 OK 13 85 - 15 - 4.5/9393=2, 4.5/9394=2...(4) HB2 GLN 50 - HD3 LYS 13 OK 13 85 - 15 - 4.5/9393=2, 4.5/9394=2...(4) HG13 ILE 67 - HD2 LYS 13 OK 13 100 - 13 - 255/3.8=1, ~8428=1 HG13 ILE 67 - HD3 LYS 13 OK 13 100 - 13 - 255/3.8=1, ~8428=1 HB2 ARG 44 - HD3 LYS 13 OK 11 91 - 12 - 3.0/9251=1, 4.1/6549=1 HB2 ARG 44 - HD2 LYS 13 OK 11 91 - 12 - 3.0/9251=1, 4.1/6549=1 HB2 LEU 55 - HD3 LYS 13 OK 11 100 - 11 - 1.8/8804=1 HB2 LEU 55 - HD2 LYS 13 OK 11 100 - 11 - 1.8/8804=1 HB ILE 28 - HD3 LYS 13 poor 9 92 - 10 - HB ILE 28 - HD2 LYS 13 poor 9 92 - 10 - HG13 ILE 77 - HD2 LYS 13 lone 8 82 - 10 - HG13 ILE 77 - HD3 LYS 13 lone 8 82 - 10 - HG2 ARG 44 - HD2 LYS 13 lone 6 82 - 8 - 4.0/9251=1, 2.9/8798=1 HG2 ARG 44 - HD3 LYS 13 lone 6 82 - 8 - 4.0/9251=1, 2.9/8798=1 QB ALA 62 - HD3 LYS 13 lone 6 87 - 7 - 9652/3.0=2 QB ALA 62 - HD2 LYS 13 lone 6 87 - 7 - 9652/3.0=2 HG3 ARG 44 - HD2 LYS 13 lone 6 79 - 7 - 4.0/9251=1, 2.9/8798=1 HG3 ARG 44 - HD3 LYS 13 lone 6 79 - 7 - 4.0/9251=1, 2.9/8798=1 HB2 LEU 70 - HD2 LYS 13 lone 5 100 - 5 - HB2 LEU 70 - HD3 LYS 13 lone 5 100 - 5 - HD2 LYS 31 - HD2 LYS 13 lone 4 87 - 4 - HD2 LYS 31 - HD3 LYS 13 lone 4 87 - 4 - HD3 LYS 31 - HD3 LYS 13 lone 4 87 - 4 - HD3 LYS 31 - HD2 LYS 13 lone 4 87 - 4 - Peak 311 from cnoeabs.peaks (1.15, 1.48, 28.30 ppm; 3.02 A): 4 out of 22 assignments used, quality = 1.00: HG3 LYS 13 + HD2 LYS 13 OK 100 100 - 100 - 3.0=100 HG2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 - 3.0=100 * HG2 LYS 13 + HD3 LYS 13 OK 100 100 - 100 - 3.0=100 HG3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 - 3.0=100 QD1 LEU 36 - HD3 LYS 13 OK 36 100 - 36 - 1059=4, 1059/1.8=3...(15) QD1 LEU 36 - HD2 LYS 13 OK 36 100 - 36 - 1059=4, 1059/1.8=3...(15) HB2 LYS 98 - HD2 LYS 13 OK 29 100 - 29 - 2699/3.8=3, 1.8/309=2...(12) HB2 LYS 98 - HD3 LYS 13 OK 29 100 - 29 - 2699/3.8=3, 1.8/309=2...(12) HG3 ARG 66 - HD2 LYS 13 OK 21 95 - 22 - 1.8/309=2, 267/3.8=1...(9) HG3 ARG 66 - HD3 LYS 13 OK 21 95 - 22 - 1.8/309=2, 267/3.8=1...(9) HD3 LYS 98 - HD3 LYS 13 OK 18 68 - 27 - 1.8/8799=2, 3.5/298=2...(10) HD3 LYS 98 - HD2 LYS 13 OK 18 68 - 27 - 1.8/8799=2, 3.5/298=2...(10) HB2 LEU 12 - HD3 LYS 13 OK 15 73 - 20 - 4.5/6123=3, 1.8/8798=2...(5) HB2 LEU 12 - HD2 LYS 13 OK 15 73 - 20 - 4.5/6123=3, 1.8/8798=2...(5) HG LEU 51 - HD3 LYS 13 OK 13 61 - 21 - 2.1/1477=3, 3.0/1453=2...(7) HG LEU 51 - HD2 LYS 13 OK 13 61 - 21 - 2.1/1477=3, 3.0/1453=2...(7) HD3 LYS 52 - HD2 LYS 13 lone 8 99 - 8 - HD3 LYS 52 - HD3 LYS 13 lone 8 99 - 8 - HB VAL 14 - HD3 LYS 13 lone 6 84 - 7 - HB VAL 14 - HD2 LYS 13 lone 6 84 - 7 - QG2 THR 5 - HD2 LYS 13 lone 1 96 - 1 - QG2 THR 5 - HD3 LYS 13 lone 1 96 - 1 - Peak 312 from cnoeabs.peaks (1.15, 1.48, 28.30 ppm; 3.02 A): 4 out of 22 assignments used, quality = 1.00: HG3 LYS 13 + HD2 LYS 13 OK 100 100 - 100 - 3.0=100 HG2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 - 3.0=100 HG2 LYS 13 + HD3 LYS 13 OK 100 100 - 100 - 3.0=100 * HG3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 - 3.0=100 QD1 LEU 36 - HD3 LYS 13 OK 36 100 - 36 - 1059=4, 1059/1.8=3...(15) QD1 LEU 36 - HD2 LYS 13 OK 36 100 - 36 - 1059=4, 1059/1.8=3...(15) HB2 LYS 98 - HD2 LYS 13 OK 29 100 - 29 - 2699/3.8=3, 1.8/309=2...(12) HB2 LYS 98 - HD3 LYS 13 OK 29 100 - 29 - 2699/3.8=3, 1.8/309=2...(12) HG3 ARG 66 - HD2 LYS 13 OK 21 95 - 22 - 1.8/309=2, 267/3.8=1...(9) HG3 ARG 66 - HD3 LYS 13 OK 21 95 - 22 - 1.8/309=2, 267/3.8=1...(9) HD3 LYS 98 - HD3 LYS 13 OK 18 68 - 27 - 1.8/8799=2, 3.5/298=2...(10) HD3 LYS 98 - HD2 LYS 13 OK 18 68 - 27 - 1.8/8799=2, 3.5/298=2...(10) HB2 LEU 12 - HD3 LYS 13 OK 15 73 - 20 - 4.5/6123=3, 1.8/8798=2...(5) HB2 LEU 12 - HD2 LYS 13 OK 15 73 - 20 - 4.5/6123=3, 1.8/8798=2...(5) HG LEU 51 - HD3 LYS 13 OK 13 61 - 21 - 2.1/1477=3, 3.0/1453=2...(7) HG LEU 51 - HD2 LYS 13 OK 13 61 - 21 - 2.1/1477=3, 3.0/1453=2...(7) HD3 LYS 52 - HD2 LYS 13 lone 8 99 - 8 - HD3 LYS 52 - HD3 LYS 13 lone 8 99 - 8 - HB VAL 14 - HD3 LYS 13 lone 6 84 - 7 - HB VAL 14 - HD2 LYS 13 lone 6 84 - 7 - QG2 THR 5 - HD2 LYS 13 lone 1 96 - 1 - QG2 THR 5 - HD3 LYS 13 lone 1 96 - 1 - Peak 313 from cnoeabs.peaks (1.48, 1.48, 28.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 HD2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 Reference assignment not found: HD2 LYS 13 - HD3 LYS 13 Peak 314 from cnoeabs.peaks (1.48, 1.48, 28.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 HD2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 Peak 315 from cnoeabs.peaks (2.60, 1.48, 28.30 ppm; 3.39 A): 2 out of 12 assignments used, quality = 1.00: * HE2 LYS 13 + HD3 LYS 13 OK 100 100 - 100 - 3.0=100 HE2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 - 3.0=100 HB2 ASP 46 - HD3 LYS 13 OK 35 99 - 36 - 271/3.8=4, 9276/1.8=4...(17) HB2 ASP 46 - HD2 LYS 13 OK 35 99 - 36 - 271/3.8=4, 9276/1.8=4...(17) HB3 GLN 81 - HD2 LYS 13 OK 17 70 - 24 - 337/3.0=3, 3.0/11173=3...(11) HB3 GLN 81 - HD3 LYS 13 OK 17 70 - 24 - 337/3.0=3, 3.0/11173=3...(11) HB3 ASP 53 - HD3 LYS 13 lone 6 73 - 8 - 337/3.0=1 HB3 ASP 53 - HD2 LYS 13 lone 6 73 - 8 - 337/3.0=1 HG3 GLU 75 - HD3 LYS 13 lone 3 100 - 3 - HG3 GLU 75 - HD2 LYS 13 lone 3 100 - 3 - HG3 GLN 72 - HD2 LYS 13 lone 2 61 - 3 - HG3 GLN 72 - HD3 LYS 13 lone 2 61 - 3 - Peak 316 from cnoeabs.peaks (2.48, 1.48, 28.30 ppm; 3.62 A): 2 out of 18 assignments used, quality = 1.00: * HE3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 - 3.0=100 HE3 LYS 13 + HD2 LYS 13 OK 100 100 - 100 - 3.0=100 HG3 GLN 81 - HD2 LYS 13 OK 22 98 - 23 - 327/3.0=3, 3.7/11173=2...(11) HG3 GLN 81 - HD3 LYS 13 OK 22 98 - 23 - 327/3.0=3, 3.7/11173=2...(11) HE3 LYS 98 - HD3 LYS 13 OK 13 61 - 21 - 3.0/8799=2, 327/3.0=2...(9) HE3 LYS 98 - HD2 LYS 13 OK 13 61 - 21 - 3.0/8799=2, 327/3.0=2...(9) HG3 GLN 86 - HD3 LYS 13 OK 10 91 - 11 - 327/3.0=1, 1.8/8791=1 HG3 GLN 86 - HD2 LYS 13 OK 10 91 - 11 - 327/3.0=1, 1.8/8791=1 HB2 ASP 53 - HD3 LYS 13 lone 9 100 - 9 - 327/3.0=2, ~1611=1 HB2 ASP 53 - HD2 LYS 13 lone 9 100 - 9 - 327/3.0=2, ~1611=1 HG3 GLN 49 - HD3 LYS 13 poor 7 71 - 10 - 1.8/8791=1 HG3 GLN 49 - HD2 LYS 13 poor 7 71 - 10 - 1.8/8791=1 HB3 TYR 39 - HD3 LYS 13 lone 5 85 - 6 - HB3 TYR 39 - HD2 LYS 13 lone 5 85 - 6 - HB2 ASP 65 - HD3 LYS 13 lone 4 81 - 5 - HB2 ASP 65 - HD2 LYS 13 lone 4 81 - 5 - HB3 ASN 20 - HD2 LYS 13 lone 1 65 - 1 - HB3 ASN 20 - HD3 LYS 13 lone 1 65 - 1 - Peak 320 from cnoeabs.peaks (1.31, 2.60, 41.15 ppm; 4.68 A): 2 out of 8 assignments used, quality = 0.98: * HB2 LYS 13 + HE2 LYS 13 OK 96 100 - 96 - 4.9=87, 1.8/321=15...(16) HB3 LYS 98 + HE2 LYS 13 OK 50 100 - 50 - 265/4.9=5, 3.5/8801=5...(23) HG2 ARG 66 - HE2 LYS 13 OK 36 95 - 39 - 265/4.9=5, 2.9/321=4...(14) HG2 LYS 58 - HE2 LYS 13 OK 31 82 - 38 - 3.0/321=4, 1.8/324=4...(16) HB ILE 61 - HE2 LYS 13 poor 9 68 - 13 - ~8372=3, ~8416=2...(4) HG3 LYS 88 - HE2 LYS 13 lone 6 98 - 6 - 6118/7.1=1 HG12 ILE 28 - HE2 LYS 13 lone 6 61 - 10 - 3.0/321=1 QB ALA 93 - HE2 LYS 13 lone 4 100 - 4 - Peak 321 from cnoeabs.peaks (1.60, 2.60, 41.15 ppm; 4.14 A): 6 out of 17 assignments used, quality = 0.95: * HB3 LYS 13 + HE2 LYS 13 OK 83 100 - 83 - 4.9=60, 1.8/320=13...(14) HB2 ARG 66 + HE2 LYS 13 OK 28 99 - 28 - 2.9/320=4, 255/4.9=3...(14) HD2 LYS 58 + HE2 LYS 13 OK 27 91 - 30 - 3.0/320=3, 332/1.8=3...(16) HG LEU 36 + HE2 LYS 13 OK 23 70 - 33 - 2.1/322=3, 3.0/324=3...(20) HB ILE 11 + HE2 LYS 13 OK 13 75 - 17 - 2.1/8801=3, 8757/3.9=2...(7) HG13 ILE 67 + HE2 LYS 13 OK 10 100 - 10 - 255/4.9=1, 5.1/6556=1 HB2 GLN 50 - HE2 LYS 13 poor 9 85 - 11 - 3.0/1400=2, ~1399=2, 332/1.8=1 HB2 LEU 55 - HE2 LYS 13 lone 8 100 - 8 - HB ILE 28 - HE2 LYS 13 lone 8 92 - 8 - QB ALA 62 - HE2 LYS 13 lone 7 87 - 8 - 9652/1.8=3, ~9654=1 HB2 ARG 44 - HE2 LYS 13 lone 7 91 - 8 - HG13 ILE 77 - HE2 LYS 13 lone 6 82 - 7 - HB2 LEU 70 - HE2 LYS 13 lone 5 100 - 5 - HG2 ARG 44 - HE2 LYS 13 lone 4 82 - 5 - HG3 ARG 44 - HE2 LYS 13 lone 4 79 - 5 - HD2 LYS 31 - HE2 LYS 13 lone 3 87 - 3 - HD3 LYS 31 - HE2 LYS 13 lone 3 87 - 3 - Peak 322 from cnoeabs.peaks (1.15, 2.60, 41.15 ppm; 3.80 A): 2 out of 11 assignments used, quality = 1.00: * HG2 LYS 13 + HE2 LYS 13 OK 94 100 - 94 - 3.9=91, 3.0/321=9...(13) HG3 LYS 13 + HE2 LYS 13 OK 94 100 - 94 - 3.9=91, 3.0/321=9...(13) HB2 LYS 98 - HE2 LYS 13 OK 34 100 - 34 - 1.8/320=5, 3.5/8801=4...(14) QD1 LEU 36 - HE2 LYS 13 OK 28 100 - 28 - 1059/3.0=3, 1059/3.0=3...(14) HD3 LYS 98 - HE2 LYS 13 OK 22 68 - 33 - 1.8/8801=5, 3.5/320=4...(15) HG3 ARG 66 - HE2 LYS 13 OK 21 95 - 22 - 1.8/320=4, 2.9/321=3...(11) HB2 LEU 12 - HE2 LYS 13 OK 13 73 - 18 - 3.1/8776=3, 3.1/8801=2...(6) HG LEU 51 - HE2 LYS 13 OK 12 61 - 19 - 2.1/8801=3, ~8806=2...(8) HB VAL 14 - HE2 LYS 13 lone 7 84 - 8 - 8809/8802=1 HD3 LYS 52 - HE2 LYS 13 lone 5 99 - 5 - QG2 THR 5 - HE2 LYS 13 lone 1 96 - 1 - Peak 323 from cnoeabs.peaks (1.15, 2.60, 41.15 ppm; 3.80 A): 2 out of 11 assignments used, quality = 1.00: HG2 LYS 13 + HE2 LYS 13 OK 94 100 - 94 - 3.9=91, 3.0/321=9...(13) * HG3 LYS 13 + HE2 LYS 13 OK 94 100 - 94 - 3.9=91, 3.0/321=9...(13) HB2 LYS 98 - HE2 LYS 13 OK 34 100 - 34 - 1.8/320=5, 3.5/8801=4...(14) QD1 LEU 36 - HE2 LYS 13 OK 28 100 - 28 - 1059/3.0=3, 1059/3.0=3...(14) HD3 LYS 98 - HE2 LYS 13 OK 22 68 - 33 - 1.8/8801=5, 3.5/320=4...(15) HG3 ARG 66 - HE2 LYS 13 OK 21 95 - 22 - 1.8/320=4, 2.9/321=3...(11) HB2 LEU 12 - HE2 LYS 13 OK 13 73 - 18 - 3.1/8776=3, 3.1/8801=2...(6) HG LEU 51 - HE2 LYS 13 OK 12 61 - 19 - 2.1/8801=3, ~8806=2...(8) HB VAL 14 - HE2 LYS 13 lone 7 84 - 8 - 8809/8802=1 HD3 LYS 52 - HE2 LYS 13 lone 5 99 - 5 - QG2 THR 5 - HE2 LYS 13 lone 1 96 - 1 - Peak 324 from cnoeabs.peaks (1.48, 2.60, 41.15 ppm; 3.38 A): 2 out of 10 assignments used, quality = 1.00: HD3 LYS 13 + HE2 LYS 13 OK 100 100 - 100 - 3.0=100 * HD2 LYS 13 + HE2 LYS 13 OK 100 100 - 100 - 3.0=100 HG3 LYS 58 - HE2 LYS 13 OK 22 98 - 23 - 1.8/320=2, 336/1.8=2...(11) QB ALA 45 - HE2 LYS 13 OK 22 99 - 22 - 9270=6, 3.6/6556=4...(8) HB2 LEU 36 - HE2 LYS 13 OK 21 92 - 23 - 1031/3.9=2, 1031/3.9=2...(9) HB3 LEU 51 - HE2 LYS 13 OK 14 100 - 14 - 3.1/8801=2, 335/1.8=1...(4) HB2 LEU 109 - HE2 LYS 13 lone 9 100 - 8 - 3.1/8801=1 HG2 PRO 43 - HE2 LYS 13 lone 5 100 - 5 - HB ILE 77 - HE2 LYS 13 lone 4 95 - 4 - QB ALA 57 - HE2 LYS 13 lone 1 63 - 2 - Peak 325 from cnoeabs.peaks (1.48, 2.60, 41.15 ppm; 3.38 A): 2 out of 10 assignments used, quality = 1.00: * HD3 LYS 13 + HE2 LYS 13 OK 100 100 - 100 - 3.0=100 HD2 LYS 13 + HE2 LYS 13 OK 100 100 - 100 - 3.0=100 HG3 LYS 58 - HE2 LYS 13 OK 22 98 - 23 - 1.8/320=2, 336/1.8=2...(11) QB ALA 45 - HE2 LYS 13 OK 22 99 - 22 - 9270=6, 3.6/6556=4...(8) HB2 LEU 36 - HE2 LYS 13 OK 21 92 - 23 - 1031/3.9=2, 1031/3.9=2...(9) HB3 LEU 51 - HE2 LYS 13 OK 14 100 - 14 - 3.1/8801=2, 335/1.8=1...(4) HB2 LEU 109 - HE2 LYS 13 lone 9 100 - 8 - 3.1/8801=1 HG2 PRO 43 - HE2 LYS 13 lone 5 100 - 5 - HB ILE 77 - HE2 LYS 13 lone 4 95 - 4 - QB ALA 57 - HE2 LYS 13 lone 1 63 - 2 - Peak 326 from cnoeabs.peaks (2.60, 2.60, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 13 + HE2 LYS 13 OK 100 100 - 100 Peak 327 from cnoeabs.peaks (2.48, 2.60, 41.15 ppm; 2.67 A): 1 out of 9 assignments used, quality = 1.00: * HE3 LYS 13 + HE2 LYS 13 OK 100 100 - 100 - 1.8=100 HG3 GLN 81 - HE2 LYS 13 OK 12 98 - 13 - ~10600=2, 1.8/10599=1...(6) HE3 LYS 98 - HE2 LYS 13 poor 7 61 - 11 - 3.0/8801=2, 5.2/320=1 HB2 ASP 53 - HE2 LYS 13 lone 6 100 - 6 - 1606=1 HG3 GLN 86 - HE2 LYS 13 lone 5 91 - 5 - HB3 TYR 39 - HE2 LYS 13 lone 4 85 - 4 - HG3 GLN 49 - HE2 LYS 13 lone 3 71 - 5 - HB2 ASP 65 - HE2 LYS 13 lone 3 81 - 3 - HB3 ASN 20 - HE2 LYS 13 lone 1 65 - 1 - Peak 331 from cnoeabs.peaks (1.31, 2.48, 41.15 ppm; 6.00 A): 3 out of 16 assignments used, quality = 1.00: * HB2 LYS 13 + HE3 LYS 13 OK 100 100 - 100 - 4.9=100 HB3 LYS 98 + HE3 LYS 13 OK 60 100 - 60 - 320/1.8=10, 265/4.9=8...(21) HG2 ARG 66 + HE3 LYS 13 OK 49 95 - 51 - 320/1.8=8, 265/4.9=7...(20) HG2 LYS 58 - HE3 LYS 13 OK 41 82 - 51 - 320/1.8=6, 265/4.9=5...(20) HB ILE 61 - HB2 ASP 65 OK 29 45 - 63 - ~8373=19, 2.1/8372=17...(8) HG2 ARG 66 - HB2 ASP 65 OK 22 69 - 32 - 2052/4.6=20, ~10887=2...(6) HB3 LYS 98 - HB2 ASP 65 OK 17 78 - 22 - 6861/4.6=5, 2714=2...(9) HB ILE 61 - HE3 LYS 13 OK 13 68 - 19 - 2.1/8372=4, 4.4/9654=2...(5) HG2 LYS 58 - HB2 ASP 65 OK 13 57 - 22 - 6861/4.6=5, ~8284=3...(7) HB2 LYS 13 - HB2 ASP 65 OK 11 78 - 14 - 6861/4.6=4 HG3 LYS 88 - HE3 LYS 13 OK 10 98 - 11 - 6118/7.1=2, 320/1.8=1, 265/4.9=1 HG12 ILE 28 - HE3 LYS 13 poor 9 61 - 14 - 10866/8807=1, 265/4.9=1...(5) QB ALA 93 - HE3 LYS 13 lone 8 100 - 8 - 11034/11027=2 HG3 LYS 88 - HB2 ASP 65 lone 5 73 - 7 - 6861/4.6=2 QB ALA 93 - HB2 ASP 65 lone 3 77 - 4 - 6861/4.6=1 HG12 ILE 28 - HB2 ASP 65 lone 3 41 - 8 - 6861/4.6=3 Peak 332 from cnoeabs.peaks (1.60, 2.48, 41.15 ppm; 4.26 A): 3 out of 34 assignments used, quality = 0.94: * HB3 LYS 13 + HE3 LYS 13 OK 85 100 - 85 - 4.9=65, 321/1.8=13...(15) QB ALA 62 + HB2 ASP 65 OK 42 61 - 69 - 9652=22, 8390/1.8=19...(9) HD2 LYS 58 + HE3 LYS 13 OK 30 91 - 33 - 321/1.8=4, 3.0/335=3...(18) HB2 ARG 66 - HE3 LYS 13 OK 29 99 - 30 - 321/1.8=4, 255/4.9=3...(14) HG LEU 36 - HE3 LYS 13 OK 24 70 - 35 - 321/1.8=4, 2.1/333=3...(20) HB2 ARG 66 - HB2 ASP 65 OK 15 74 - 21 - 2033/4.6=9, 9729/4.0=5...(4) HB ILE 11 - HE3 LYS 13 OK 14 75 - 18 - 8757/3.9=2, 8757/3.9=2...(7) HG13 ILE 67 - HB2 ASP 65 OK 12 78 - 15 - 9737/4.6=3, 8412/4.0=2...(4) HB2 GLN 50 - HE3 LYS 13 OK 11 85 - 13 - 3.0/1399=2, ~1400=2, 321/1.8=2 HB2 LEU 55 - HB2 ASP 65 OK 11 77 - 14 - 6859/4.6=4, ~8284=2...(6) QB ALA 62 - HE3 LYS 13 OK 10 87 - 11 - 9652=3, 2.9/9654=2, 321/1.8=1 HG13 ILE 67 - HE3 LYS 13 lone 10 100 - 10 - 321/1.8=2, 255/4.9=1 HB2 LEU 55 - HE3 LYS 13 lone 9 100 - 9 - 321/1.8=1 HB ILE 28 - HE3 LYS 13 lone 8 92 - 9 - 321/1.8=1 HB2 ARG 44 - HE3 LYS 13 lone 7 91 - 8 - 321/1.8=1 HB3 LYS 13 - HB2 ASP 65 lone 6 78 - 8 - 6859/4.6=2 HD2 LYS 58 - HB2 ASP 65 lone 6 65 - 10 - 9737/4.6=2, 3.6/8416=1, ~8851=1 HG13 ILE 77 - HE3 LYS 13 lone 6 82 - 7 - HB ILE 11 - HB2 ASP 65 poor 6 51 - 12 - 154/3.0=1, ~8917=1...(4) HB2 LEU 70 - HE3 LYS 13 lone 5 100 - 5 - HG LEU 36 - HB2 ASP 65 lone 5 47 - 10 - 1048/4.6=3 HG2 ARG 44 - HE3 LYS 13 lone 5 82 - 5 - HG3 ARG 44 - HE3 LYS 13 lone 4 79 - 5 - HD3 LYS 31 - HE3 LYS 13 lone 3 87 - 4 - HD2 LYS 31 - HE3 LYS 13 lone 3 87 - 4 - HB2 LEU 70 - HB2 ASP 65 lone 3 77 - 4 - 6859/4.6=2 HB2 GLN 50 - HB2 ASP 65 lone 2 60 - 4 - HB ILE 28 - HB2 ASP 65 lone 2 66 - 3 - HG13 ILE 77 - HB2 ASP 65 lone 2 57 - 3 - HG2 ARG 44 - HB2 ASP 65 lone 2 57 - 3 - 8290/4.0=1 HG3 ARG 44 - HB2 ASP 65 lone 2 54 - 3 - 8290/4.0=1 HD3 LYS 31 - HB2 ASP 65 lone 2 61 - 3 - HD2 LYS 31 - HB2 ASP 65 lone 2 61 - 3 - HB2 ARG 44 - HB2 ASP 65 lone 1 65 - 2 - Peak 333 from cnoeabs.peaks (1.15, 2.48, 41.15 ppm; 4.09 A): 2 out of 22 assignments used, quality = 1.00: HG3 LYS 13 + HE3 LYS 13 OK 100 100 - 100 - 3.9=100 * HG2 LYS 13 + HE3 LYS 13 OK 100 100 - 100 - 3.9=100 HB2 LYS 98 - HE3 LYS 13 OK 36 100 - 36 - ~320=5, 322/1.8=4...(16) QD1 LEU 36 - HE3 LYS 13 OK 33 100 - 33 - 1059/3.0=4, 1059/3.0=4...(14) HG3 ARG 66 - HE3 LYS 13 OK 25 95 - 26 - ~320=3, 322/1.8=3...(12) HD3 LYS 98 - HE3 LYS 13 OK 23 68 - 34 - 1.8/8806=5, ~8801=4...(17) HB2 LEU 12 - HE3 LYS 13 OK 15 73 - 20 - ~8776=3, 3.1/8806=2...(6) HG LEU 51 - HE3 LYS 13 OK 13 61 - 22 - 2.1/8806=3, ~8801=2...(12) QD1 LEU 36 - HB2 ASP 65 OK 11 78 - 14 - 1064/4.6=7, 8250/8372=2 HG3 ARG 66 - HB2 ASP 65 poor 10 69 - 14 - 4.6/6856=6, 9713/8372=1...(5) HD3 LYS 52 - HB2 ASP 65 poor 8 75 - 11 - 9432/4.6=5 HB2 LYS 98 - HB2 ASP 65 poor 8 78 - 11 - 6862/4.6=2, 3.5/2745=1 HB VAL 14 - HE3 LYS 13 lone 8 84 - 9 - 8809/8807=1, 245/6.5=1 HD3 LYS 98 - HB2 ASP 65 poor 7 45 - 16 - 2061/4.6=2, ~8718=2...(8) HD3 LYS 52 - HE3 LYS 13 lone 7 99 - 7 - HG3 LYS 13 - HB2 ASP 65 lone 6 78 - 7 - 6862/4.6=1 HG2 LYS 13 - HB2 ASP 65 lone 6 78 - 7 - 6862/4.6=1 HG LEU 51 - HB2 ASP 65 lone 2 41 - 6 - 6862/4.6=2 HB2 LEU 12 - HB2 ASP 65 lone 2 50 - 4 - HB VAL 14 - HB2 ASP 65 lone 1 59 - 2 - QG2 THR 5 - HE3 LYS 13 lone 1 96 - 1 - QG2 THR 5 - HB2 ASP 65 lone 1 71 - 1 - Peak 334 from cnoeabs.peaks (1.15, 2.48, 41.15 ppm; 4.09 A): 2 out of 22 assignments used, quality = 1.00: * HG3 LYS 13 + HE3 LYS 13 OK 100 100 - 100 - 3.9=100 HG2 LYS 13 + HE3 LYS 13 OK 100 100 - 100 - 3.9=100 HB2 LYS 98 - HE3 LYS 13 OK 36 100 - 36 - ~320=5, 322/1.8=4...(16) QD1 LEU 36 - HE3 LYS 13 OK 33 100 - 33 - 1059/3.0=4, 1059/3.0=4...(14) HG3 ARG 66 - HE3 LYS 13 OK 25 95 - 26 - ~320=3, 322/1.8=3...(12) HD3 LYS 98 - HE3 LYS 13 OK 23 68 - 34 - 1.8/8806=5, ~8801=4...(17) HB2 LEU 12 - HE3 LYS 13 OK 15 73 - 20 - ~8776=3, 3.1/8806=2...(6) HG LEU 51 - HE3 LYS 13 OK 13 61 - 22 - 2.1/8806=3, ~8801=2...(12) QD1 LEU 36 - HB2 ASP 65 OK 11 78 - 14 - 1064/4.6=7, 8250/8372=2 HG3 ARG 66 - HB2 ASP 65 poor 10 69 - 14 - 4.6/6856=6, 9713/8372=1...(5) HD3 LYS 52 - HB2 ASP 65 poor 8 75 - 11 - 9432/4.6=5 HB2 LYS 98 - HB2 ASP 65 poor 8 78 - 11 - 6862/4.6=2, 3.5/2745=1 HB VAL 14 - HE3 LYS 13 lone 8 84 - 9 - 8809/8807=1, 245/6.5=1 HD3 LYS 98 - HB2 ASP 65 poor 7 45 - 16 - 2061/4.6=2, ~8718=2...(8) HD3 LYS 52 - HE3 LYS 13 lone 7 99 - 7 - HG3 LYS 13 - HB2 ASP 65 lone 6 78 - 7 - 6862/4.6=1 HG2 LYS 13 - HB2 ASP 65 lone 6 78 - 7 - 6862/4.6=1 HG LEU 51 - HB2 ASP 65 lone 2 41 - 6 - 6862/4.6=2 HB2 LEU 12 - HB2 ASP 65 lone 2 50 - 4 - HB VAL 14 - HB2 ASP 65 lone 1 59 - 2 - QG2 THR 5 - HE3 LYS 13 lone 1 96 - 1 - QG2 THR 5 - HB2 ASP 65 lone 1 71 - 1 - Peak 335 from cnoeabs.peaks (1.48, 2.48, 41.15 ppm; 4.07 A): 2 out of 20 assignments used, quality = 1.00: HD3 LYS 13 + HE3 LYS 13 OK 100 100 - 100 - 3.0=100 * HD2 LYS 13 + HE3 LYS 13 OK 100 100 - 100 - 3.0=100 HG3 LYS 58 - HE3 LYS 13 OK 32 98 - 33 - 324/1.8=3, 10442/3.9=3...(15) HB2 LEU 36 - HE3 LYS 13 OK 31 92 - 34 - 1031/3.9=4, 1031/3.9=4...(16) QB ALA 45 - HE3 LYS 13 OK 23 99 - 23 - 9270/1.8=10, 8293/4.9=3...(5) HB3 LEU 51 - HE3 LYS 13 OK 21 100 - 21 - 3.1/8806=2, 324/1.8=2...(6) HB2 LEU 109 - HE3 LYS 13 OK 13 100 - 13 - 3.1/8806=2, 324/1.8=1...(5) HG2 PRO 43 - HE3 LYS 13 lone 7 100 - 7 - HB2 LEU 36 - HB2 ASP 65 poor 7 66 - 10 - 1032/4.6=5 HB ILE 77 - HE3 LYS 13 lone 6 95 - 7 - HG3 LYS 58 - HB2 ASP 65 lone 6 74 - 9 - 3.0/8416=1, 1795/8372=1, ~8284=1 HD2 LYS 13 - HB2 ASP 65 lone 5 78 - 7 - HD3 LYS 13 - HB2 ASP 65 lone 5 78 - 7 - QB ALA 45 - HB2 ASP 65 lone 4 75 - 5 - 8301/4.6=2 QB ALA 57 - HE3 LYS 13 lone 3 63 - 5 - 3.7/8423=1 HB3 LEU 51 - HB2 ASP 65 lone 3 77 - 4 - QB ALA 57 - HB2 ASP 65 lone 2 42 - 4 - 3.7/8423=1 HB ILE 77 - HB2 ASP 65 lone 1 69 - 2 - HB2 LEU 109 - HB2 ASP 65 lone 1 78 - 2 - HG2 PRO 43 - HB2 ASP 65 lone 1 78 - 1 - Peak 336 from cnoeabs.peaks (1.48, 2.48, 41.15 ppm; 4.07 A): 2 out of 20 assignments used, quality = 1.00: * HD3 LYS 13 + HE3 LYS 13 OK 100 100 - 100 - 3.0=100 HD2 LYS 13 + HE3 LYS 13 OK 100 100 - 100 - 3.0=100 HG3 LYS 58 - HE3 LYS 13 OK 32 98 - 33 - 324/1.8=3, 10442/3.9=3...(15) HB2 LEU 36 - HE3 LYS 13 OK 31 92 - 34 - 1031/3.9=4, 1031/3.9=4...(16) QB ALA 45 - HE3 LYS 13 OK 23 99 - 23 - 9270/1.8=10, 8293/4.9=3...(5) HB3 LEU 51 - HE3 LYS 13 OK 21 100 - 21 - 3.1/8806=2, 324/1.8=2...(6) HB2 LEU 109 - HE3 LYS 13 OK 13 100 - 13 - 3.1/8806=2, 324/1.8=1...(5) HG2 PRO 43 - HE3 LYS 13 lone 7 100 - 7 - HB2 LEU 36 - HB2 ASP 65 poor 7 66 - 10 - 1032/4.6=5 HB ILE 77 - HE3 LYS 13 lone 6 95 - 7 - HG3 LYS 58 - HB2 ASP 65 lone 6 74 - 9 - 3.0/8416=1, 1795/8372=1, ~8284=1 HD2 LYS 13 - HB2 ASP 65 lone 5 78 - 7 - HD3 LYS 13 - HB2 ASP 65 lone 5 78 - 7 - QB ALA 45 - HB2 ASP 65 lone 4 75 - 5 - 8301/4.6=2 QB ALA 57 - HE3 LYS 13 lone 3 63 - 5 - 3.7/8423=1 HB3 LEU 51 - HB2 ASP 65 lone 3 77 - 4 - QB ALA 57 - HB2 ASP 65 lone 2 42 - 4 - 3.7/8423=1 HB ILE 77 - HB2 ASP 65 lone 1 69 - 2 - HB2 LEU 109 - HB2 ASP 65 lone 1 78 - 2 - HG2 PRO 43 - HB2 ASP 65 lone 1 78 - 1 - Peak 337 from cnoeabs.peaks (2.60, 2.48, 41.15 ppm; 2.85 A): 1 out of 12 assignments used, quality = 1.00: * HE2 LYS 13 + HE3 LYS 13 OK 100 100 - 100 - 1.8=100 HB2 ASP 46 - HE3 LYS 13 OK 17 99 - 17 - ~1334=2, ~1324=2...(7) HB3 GLN 81 - HE3 LYS 13 OK 13 70 - 19 - 1.8/10631=3, 3.0/10600=2...(6) HB3 ASP 53 - HE3 LYS 13 lone 6 73 - 8 - 1611=2 HE2 LYS 13 - HB2 ASP 65 lone 3 78 - 4 - HG3 GLU 75 - HE3 LYS 13 lone 3 100 - 3 - HB3 GLN 81 - HB2 ASP 65 lone 2 47 - 4 - HG3 GLN 72 - HE3 LYS 13 lone 1 61 - 2 - HB2 ASP 46 - HB2 ASP 65 lone 1 74 - 1 - HB3 ASP 53 - HB2 ASP 65 lone 1 50 - 2 - HG3 GLN 72 - HB2 ASP 65 lone 1 41 - 1 - HG3 GLU 75 - HB2 ASP 65 lone 0 76 - 1 - Peak 338 from cnoeabs.peaks (2.48, 2.48, 41.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 13 + HE3 LYS 13 OK 100 100 - 100 HB2 ASP 65 + HB2 ASP 65 OK 56 56 - 100 Peak 341 from cnoeabs.peaks (5.36, 5.36, 59.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 14 + HA VAL 14 OK 100 100 - 100 Peak 343 from cnoeabs.peaks (0.50, 5.36, 59.20 ppm; 4.78 A): 4 out of 5 assignments used, quality = 1.00: * QG2 VAL 14 + HA VAL 14 OK 100 100 - 100 - 3.2=100 HG3 LYS 98 + HA VAL 14 OK 64 82 - 77 - 1.8/10851=14, ~8095=13...(31) QD2 LEU 51 + HA VAL 14 OK 51 85 - 60 - 2.1/8782=10, 10422/3.6=8...(26) HB2 LYS 52 + HA VAL 14 OK 48 79 - 60 - 349/3.0=6, 361/3.2=5...(31) HG12 ILE 77 - HA VAL 14 OK 33 100 - 33 - 349/3.0=4, ~2466=3...(12) Peak 344 from cnoeabs.peaks (0.95, 5.36, 59.20 ppm; 6.00 A): 5 out of 7 assignments used, quality = 1.00: * QG1 VAL 14 + HA VAL 14 OK 100 100 - 100 - 3.2=100 QG1 VAL 76 + HA VAL 14 OK 79 100 - 79 - ~10854=20, 2.1/10851=18...(20) HG3 LYS 52 + HA VAL 14 OK 74 99 - 75 - 350/3.0=9, 2.9/343=7...(31) HG13 ILE 28 + HA VAL 14 OK 58 100 - 58 - 3.2/10770=12, 6141/3.0=8...(20) QG1 VAL 25 + HA VAL 14 OK 49 82 - 60 - 4.0/8959=15, 2.1/8782=10...(20) HB2 LEU 15 - HA VAL 14 OK 43 99 - 43 - 6148/3.6=13, 350/3.0=4...(13) QG2 THR 74 - HA VAL 14 OK 20 97 - 20 - 356/3.2=2, 6141/3.0=2...(8) Peak 345 from cnoeabs.peaks (8.89, 5.36, 59.20 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 15 + HA VAL 14 OK 100 100 - 100 - 3.6=100 H ALA 24 + HA VAL 14 OK 59 82 - 71 - 10317=20, 3.0/8955=16...(13) H SER 105 - HA VAL 14 OK 14 79 - 18 - 10248/3.0=10, 357/3.2=5 H TRP 80 - HA VAL 14 OK 11 99 - 11 - 357/3.2=3, 10001/3.2=3 H GLU 101 - HA VAL 14 lone 2 59 - 4 - 6128/3.0=1 Peak 346 from cnoeabs.peaks (8.54, 1.12, 36.50 ppm; 5.09 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 14 + HB VAL 14 OK 100 100 - 100 - 4.0=100 H ILE 28 - HB VAL 14 OK 24 85 - 28 - 352/2.1=5, 358/2.1=5...(10) H ILE 67 - HB VAL 14 OK 22 100 - 22 - 352/2.1=5, 10848/3.0=3...(7) H GLU 56 - HB VAL 14 OK 17 100 - 16 - 352/2.1=5, 358/2.1=3 H ASP 46 - HB VAL 14 OK 11 77 - 14 - ~8813=6, 352/2.1=3...(4) H SER 9 - HB VAL 14 lone 4 63 - 6 - Peak 347 from cnoeabs.peaks (5.36, 1.12, 36.50 ppm; 5.30 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 14 + HB VAL 14 OK 100 100 - 100 - 3.0=100 HG1 THR 37 - HB VAL 14 OK 41 100 - 41 - 353/2.1=9, 6138/4.0=8...(9) Peak 348 from cnoeabs.peaks (1.12, 1.12, 36.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 14 + HB VAL 14 OK 100 100 - 100 Peak 349 from cnoeabs.peaks (0.50, 1.12, 36.50 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: * QG2 VAL 14 + HB VAL 14 OK 100 100 - 100 - 2.1=100 HG3 LYS 98 + HB VAL 14 OK 56 82 - 68 - ~8095=13, ~10853=9...(27) QD2 LEU 51 - HB VAL 14 OK 43 85 - 50 - 10911/2.1=7, 10422/4.6=4...(22) HB2 LYS 52 - HB VAL 14 OK 42 79 - 53 - 2.9/350=5, 361/2.1=5...(28) HG12 ILE 77 - HB VAL 14 OK 26 100 - 26 - ~2466=3, 361/2.1=3...(10) Peak 350 from cnoeabs.peaks (0.95, 1.12, 36.50 ppm; 3.88 A): 3 out of 7 assignments used, quality = 1.00: * QG1 VAL 14 + HB VAL 14 OK 100 100 - 100 - 2.1=100 QG1 VAL 76 + HB VAL 14 OK 59 100 - 59 - ~10854=13, 10930=11...(18) HG3 LYS 52 + HB VAL 14 OK 52 99 - 52 - 356/2.1=6, 2.9/349=5...(28) HG13 ILE 28 - HB VAL 14 OK 27 100 - 27 - 6141/4.0=3, 356/2.1=3...(13) QG1 VAL 25 - HB VAL 14 OK 26 82 - 31 - 3.2/8942=3, 356/2.1=3...(14) HB2 LEU 15 - HB VAL 14 OK 24 99 - 24 - 6148/4.6=5, 356/2.1=3...(11) QG2 THR 74 - HB VAL 14 OK 11 97 - 11 - 356/2.1=2, 10930=2, ~2343=1 Peak 352 from cnoeabs.peaks (8.54, 0.50, 23.02 ppm; 3.78 A): 4 out of 6 assignments used, quality = 0.95: * H VAL 14 + QG2 VAL 14 OK 91 100 - 91 - 4.0=86, 3.6/8813=16...(8) H ILE 28 + QG2 VAL 14 OK 16 85 - 19 - 6362/2.1=3, 346/2.1=3...(7) H GLU 56 + QG2 VAL 14 OK 14 100 - 14 - 4.6/8815=3, 346/2.1=2...(4) H ILE 67 + QG2 VAL 14 OK 14 100 - 14 - 346/2.1=2, 358/2.1=2 H ASP 46 - QG2 VAL 14 poor 8 77 - 11 - 3.0/8813=5, 251/8813=1 H SER 9 - QG2 VAL 14 lone 2 63 - 3 - Peak 353 from cnoeabs.peaks (5.36, 0.50, 23.02 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 14 + QG2 VAL 14 OK 100 100 - 100 - 3.2=100 HG1 THR 37 - QG2 VAL 14 OK 23 100 - 23 - 359/2.1=5, 347/2.1=5...(8) Peak 354 from cnoeabs.peaks (1.12, 0.50, 23.02 ppm; 3.33 A): 3 out of 12 assignments used, quality = 1.00: * HB VAL 14 + QG2 VAL 14 OK 100 100 - 100 - 2.1=100 HD3 LYS 98 + QG2 VAL 14 OK 55 99 - 56 - 3.0/8095=13, 1.8/8812=5...(28) HB2 LYS 98 + QG2 VAL 14 OK 48 87 - 55 - 3.0/8095=12, ~10853=5...(29) HG LEU 51 - QG2 VAL 14 OK 43 98 - 44 - 2.1/8812=5, 1471=5...(19) HB2 LEU 51 - QG2 VAL 14 OK 41 93 - 44 - 1.8/8090=7, 1455=5...(18) HD3 LYS 52 - QG2 VAL 14 OK 28 68 - 41 - 2.9/356=4, 1.8/1552=3...(18) HG2 LYS 13 - QG2 VAL 14 OK 26 84 - 31 - 3.9/8813=12, 5.0/352=8 HG3 LYS 13 - QG2 VAL 14 OK 26 84 - 31 - 3.9/8813=12, 5.0/352=8 QD1 LEU 36 - QG2 VAL 14 OK 16 82 - 19 - 3.1/10852=3, 9170/2.1=2...(4) HG3 ARG 66 - QG2 VAL 14 OK 11 99 - 11 - 2069/4.0=2 QG2 THR 8 - QG2 VAL 14 lone 2 59 - 3 - QG2 THR 5 - QG2 VAL 14 lone 1 99 - 1 - Peak 355 from cnoeabs.peaks (0.50, 0.50, 23.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 14 + QG2 VAL 14 OK 100 100 - 100 Peak 356 from cnoeabs.peaks (0.95, 0.50, 23.02 ppm; 2.62 A): 1 out of 7 assignments used, quality = 1.00: * QG1 VAL 14 + QG2 VAL 14 OK 100 100 - 100 - 2.1=100 QG1 VAL 76 - QG2 VAL 14 OK 35 100 - 35 - 2.1/10854=11, 2.1/8091=5...(8) HG3 LYS 52 - QG2 VAL 14 OK 28 99 - 28 - 350/2.1=3, 1.8/1530=2...(9) QG1 VAL 25 - QG2 VAL 14 OK 14 82 - 18 - 2.1/8812=2, 361=1...(7) HG13 ILE 28 - QG2 VAL 14 OK 14 100 - 14 - 350/2.1=1, 775/4.0=1, 3.2/8140=1 HB2 LEU 15 - QG2 VAL 14 OK 13 99 - 13 - 4.0/357=4, 3.0/8812=1, 350/2.1=1 QG2 THR 74 - QG2 VAL 14 lone 9 97 - 9 - 4.0/8815=1 Peak 357 from cnoeabs.peaks (8.89, 0.50, 23.02 ppm; 3.67 A): 4 out of 5 assignments used, quality = 0.95: * H LEU 15 + QG2 VAL 14 OK 80 100 - 80 - 4.2=67, 363/2.1=11...(9) H ALA 24 + QG2 VAL 14 OK 57 82 - 69 - 3.6/8084=21, 8937=15...(14) H SER 105 + QG2 VAL 14 OK 27 79 - 34 - 3.6/8085=18, 4.5/8818=6...(6) H TRP 80 + QG2 VAL 14 OK 19 99 - 19 - 4.5/8816=3, 10001/2.1=3...(8) H GLU 101 - QG2 VAL 14 lone 4 59 - 6 - 10203/8095=1 Peak 358 from cnoeabs.peaks (8.54, 0.95, 22.15 ppm; 4.57 A): 1 out of 18 assignments used, quality = 1.00: * H VAL 14 + QG1 VAL 14 OK 100 100 - 100 - 4.0=100 H ILE 28 - QG1 VAL 14 OK 28 85 - 32 - 352/2.1=5, 6362=4...(10) H GLU 56 - QG1 VAL 14 OK 16 100 - 16 - 352/2.1=4, 346/2.1=3...(5) H VAL 14 - QG1 VAL 25 OK 16 51 - 32 - 4.6/8805=6, 6141=5...(9) H ILE 67 - QG1 VAL 14 OK 16 100 - 16 - 352/2.1=4, 346/2.1=4 H ILE 28 - QG1 VAL 25 OK 14 37 - 37 - 9020/4.1=8, 6362=5...(14) H ASP 46 - QG1 VAL 14 poor 9 77 - 12 - ~8813=5, 352/2.1=3, 346/2.1=2 H ILE 28 - QG2 THR 74 poor 9 40 - 21 - 6362=3, 3.9/756=3...(8) H GLU 56 - QG2 THR 74 poor 7 54 - 12 - 5.2/9515=2, 6722/3.2=2...(4) H GLU 56 - QG1 VAL 25 poor 7 51 - 13 - 4.7/9509=3, 6719/2.1=1 H VAL 14 - QG2 THR 74 poor 6 54 - 11 - 6141=2, 4.0/356=2...(5) H ILE 67 - QG1 VAL 25 poor 5 50 - 11 - 6875/2.1=2 H SER 9 - QG1 VAL 14 lone 5 63 - 8 - 4.6/8707=1 H ILE 67 - QG2 THR 74 lone 4 53 - 7 - 6880/3.2=1 H SER 9 - QG1 VAL 25 poor 3 26 - 12 - 4.6/8707=5 H ASP 46 - QG1 VAL 25 lone 3 33 - 8 - 6555/3.2=1, ~666=1, 6875/2.1=1 H SER 9 - QG2 THR 74 lone 2 28 - 7 - 4.6/8707=1 H ASP 46 - QG2 THR 74 lone 1 35 - 2 - Peak 359 from cnoeabs.peaks (5.36, 0.95, 22.15 ppm; 3.63 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 14 + QG1 VAL 14 OK 100 100 - 100 - 3.2=100 HG1 THR 37 - QG1 VAL 14 OK 23 100 - 23 - 353/2.1=6, 347/2.1=5...(7) HG1 THR 37 - QG1 VAL 25 OK 17 50 - 34 - 8959/4.0=7, 8782/2.1=6...(12) HA VAL 14 - QG1 VAL 25 OK 16 51 - 31 - 8959/4.0=6, 8782/2.1=6...(10) HG1 THR 37 - QG2 THR 74 lone 5 54 - 9 - ~2339=3, ~9182=1, ~9183=1 HA VAL 14 - QG2 THR 74 lone 4 54 - 8 - 3.2/356=1 Peak 360 from cnoeabs.peaks (1.12, 0.95, 22.15 ppm; 3.30 A): 2 out of 36 assignments used, quality = 1.00: * HB VAL 14 + QG1 VAL 14 OK 100 100 - 100 - 2.1=100 HD3 LYS 98 + QG1 VAL 14 OK 50 99 - 50 - 3.0/10853=7, ~8095=6...(24) HB2 LYS 98 - QG1 VAL 14 OK 43 87 - 50 - 3.0/10853=7, ~8095=6...(25) HG LEU 51 - QG1 VAL 14 OK 35 98 - 35 - 2.1/10911=6, 1471/2.1=4...(18) HB2 LEU 51 - QG1 VAL 14 OK 33 93 - 36 - 3.1/10911=4, ~8090=4...(17) HD3 LYS 52 - QG1 VAL 14 OK 28 68 - 41 - 1.8/1555=4, 1566=4...(21) QD1 LEU 36 - QG1 VAL 25 OK 18 36 - 52 - 9170=9, 2.1/8247=8...(15) QD1 LEU 36 - QG1 VAL 14 OK 16 82 - 19 - 2.1/8247=2, ~10852=2...(6) HG3 LYS 13 - QG1 VAL 14 OK 12 84 - 15 - 4.9/8805=2, 6139/4.0=2...(4) HG2 LYS 13 - QG1 VAL 14 OK 12 84 - 15 - 4.9/8805=2, 6139/4.0=2...(4) HB VAL 14 - QG1 VAL 25 OK 12 51 - 24 - 2.1/356=3, 350=3...(10) HG LEU 51 - QG1 VAL 25 OK 10 47 - 22 - 2.1/10911=4, 1472/2.1=2...(9) HB2 LEU 51 - QG1 VAL 25 poor 9 43 - 21 - 3.1/10911=3, 3.0/10427=2...(7) HG3 ARG 66 - QG1 VAL 14 lone 9 99 - 9 - 2069/4.0=2 HG3 ARG 66 - QG1 VAL 25 poor 7 49 - 14 - 2064/2.1=2, ~2055=1, 8942/3.2=1 HD3 LYS 98 - QG1 VAL 25 poor 6 49 - 13 - 3.0/10853=1, 2752/2.1=1 HG2 LYS 13 - QG1 VAL 25 poor 6 36 - 16 - 8787/4.1=4, 4.9/8805=3...(5) HG3 LYS 13 - QG1 VAL 25 poor 6 36 - 16 - 8787/4.1=4, 4.9/8805=3...(5) HB2 LYS 98 - QG1 VAL 25 poor 5 38 - 14 - 8942/3.2=1, 3.0/10853=1 HB VAL 14 - QG2 THR 74 lone 4 54 - 8 - 2.1/356=2, 350=1 HD3 LYS 52 - QG1 VAL 25 poor 4 28 - 16 - 1.8/1555=1, 1566=1...(5) HG LEU 51 - QG2 THR 74 lone 3 50 - 6 - 2.1/10911=2 HB2 LEU 51 - QG2 THR 74 lone 3 45 - 6 - 3.1/10911=1 HD3 LYS 52 - QG2 THR 74 lone 3 30 - 8 - QD1 LEU 36 - QG2 THR 74 lone 2 38 - 6 - 2.1/8247=1 QG2 THR 8 - QG1 VAL 14 lone 2 59 - 3 - HD3 LYS 98 - QG2 THR 74 lone 1 52 - 2 - HG3 ARG 66 - QG2 THR 74 lone 1 52 - 2 - QG2 THR 5 - QG1 VAL 14 lone 1 99 - 1 - HB2 LYS 98 - QG2 THR 74 lone 1 41 - 2 - HG3 LYS 13 - QG2 THR 74 lone 1 39 - 2 - HG2 LYS 13 - QG2 THR 74 lone 1 39 - 2 - QG2 THR 8 - QG1 VAL 25 lone 1 24 - 4 - QG2 THR 8 - QG2 THR 74 lone 1 25 - 3 - QG2 THR 5 - QG1 VAL 25 lone 1 48 - 1 - QG2 THR 5 - QG2 THR 74 lone 0 51 - 1 - Peak 361 from cnoeabs.peaks (0.50, 0.95, 22.15 ppm; 3.03 A): 1 out of 15 assignments used, quality = 1.00: * QG2 VAL 14 + QG1 VAL 14 OK 100 100 - 100 - 2.1=100 HG3 LYS 98 - QG1 VAL 14 OK 39 82 - 48 - ~8095=8, 1.8/10853=7...(22) QD2 LEU 51 - QG1 VAL 14 OK 30 85 - 35 - 10911=5, 349/2.1=3...(16) HB2 LYS 52 - QG1 VAL 14 OK 29 79 - 37 - 349/2.1=3, 2.9/1533=3...(19) HG12 ILE 77 - QG1 VAL 14 OK 20 100 - 20 - 2.1/9977=2, 349/2.1=2...(9) QG2 VAL 14 - QG1 VAL 25 OK 12 51 - 24 - 356=3, 8812/2.1=3...(10) HG12 ILE 77 - QG2 THR 74 OK 11 54 - 21 - 2.1/9977=3, ~9907=3...(11) QD2 LEU 51 - QG1 VAL 25 poor 7 37 - 19 - 10911=4, 1480/2.1=2...(5) QG2 VAL 14 - QG2 THR 74 poor 7 54 - 12 - 356=2, 8815/4.0=2 HB2 LYS 52 - QG1 VAL 25 poor 4 34 - 12 - HG3 LYS 98 - QG1 VAL 25 lone 3 36 - 10 - 1.8/10853=1 HB2 LYS 52 - QG2 THR 74 lone 3 36 - 8 - QD2 LEU 51 - QG2 THR 74 lone 3 40 - 7 - 10911=2, 9405/3.2=1 HG12 ILE 77 - QG1 VAL 25 lone 2 50 - 5 - HG3 LYS 98 - QG2 THR 74 lone 1 38 - 3 - Peak 362 from cnoeabs.peaks (0.95, 0.95, 22.15 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * QG1 VAL 14 + QG1 VAL 14 OK 100 100 - 100 QG2 THR 74 + QG2 THR 74 OK 49 49 - 100 QG1 VAL 25 - QG1 VAL 25 OK 36 36 - 100 Peak 363 from cnoeabs.peaks (8.89, 0.95, 22.15 ppm; 3.77 A): 3 out of 15 assignments used, quality = 0.93: * H LEU 15 + QG1 VAL 14 OK 82 100 - 82 - 4.2=73, 357/2.1=15...(10) H ALA 24 + QG1 VAL 14 OK 47 82 - 57 - 3.6/8814=16, 8937/2.1=14...(12) H LEU 15 + QG1 VAL 25 OK 22 51 - 44 - 8828/3.2=10, 6150=6...(17) H SER 105 - QG1 VAL 14 OK 19 79 - 25 - 10248/4.0=7, 357/2.1=5...(7) H TRP 80 - QG1 VAL 14 OK 17 99 - 17 - 357/2.1=4, 10001=3...(6) H ALA 24 - QG1 VAL 25 OK 17 36 - 48 - 10318/3.2=9, 10845/2.1=7...(14) H TRP 80 - QG2 THR 74 poor 8 51 - 17 - 7152/3.2=5, 10001=3...(4) H LEU 15 - QG2 THR 74 poor 7 54 - 12 - 6150=2, 4.2/356=1, 9924/3.2=1 H TRP 80 - QG1 VAL 25 poor 6 48 - 13 - 10318/3.2=2, 10001=2...(4) H SER 105 - QG1 VAL 25 poor 4 34 - 11 - 8976/4.1=2, 10318/3.2=1 H GLU 101 - QG1 VAL 14 lone 3 59 - 5 - H ALA 24 - QG2 THR 74 lone 3 38 - 7 - H GLU 101 - QG1 VAL 25 poor 3 24 - 11 - 10188/3.2=3, 8976/4.1=2...(4) H SER 105 - QG2 THR 74 lone 1 36 - 3 - H GLU 101 - QG2 THR 74 lone 1 25 - 2 - Peak 365 from cnoeabs.peaks (4.96, 4.96, 52.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 15 + HA LEU 15 OK 100 100 - 100 Peak 366 from cnoeabs.peaks (0.96, 4.96, 52.71 ppm; 3.76 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 15 + HA LEU 15 OK 100 100 - 100 - 2.9=100 HG3 LYS 52 + HA LEU 15 OK 52 95 - 55 - 382/2.9=7, 2.9/370=6...(24) QG1 VAL 25 - HA LEU 15 OK 38 94 - 40 - 8949/4.0=5, 8974/3.6=5...(17) QG1 VAL 14 - HA LEU 15 OK 29 99 - 29 - 363/3.0=10, ~357=7...(9) QG1 VAL 76 - HA LEU 15 OK 16 96 - 16 - 6148/3.0=2, 6159/3.6=2...(7) HG13 ILE 28 - HA LEU 15 OK 12 100 - 12 - 6159/3.6=2, 6150/3.0=2 QG2 THR 74 - HA LEU 15 lone 7 100 - 7 - 6159/3.6=1, 6150/3.0=1 Peak 367 from cnoeabs.peaks (1.23, 4.96, 52.71 ppm; 5.03 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 15 + HA LEU 15 OK 100 100 - 100 - 2.9=100 HD2 LYS 52 + HA LEU 15 OK 72 93 - 77 - 375/2.9=10, 2.9/366=9...(32) HG13 ILE 23 + HA LEU 15 OK 46 100 - 46 - 6151/3.0=8, ~618=5...(18) HG2 LYS 84 - HA LEU 15 OK 32 93 - 35 - 375/2.9=5, 399/4.0=4...(15) HD2 LYS 84 - HA LEU 15 OK 29 87 - 34 - 375/2.9=4, 399/4.0=4...(16) HG12 ILE 67 - HA LEU 15 OK 24 88 - 27 - 9754/4.0=6, 375/2.9=3...(11) HB2 LEU 83 - HA LEU 15 OK 12 98 - 12 - 375/2.9=1, 6151/3.0=1...(5) HG2 LYS 88 - HA LEU 15 lone 8 81 - 9 - 375/2.9=1 Peak 368 from cnoeabs.peaks (0.84, 4.96, 52.71 ppm; 4.62 A): 3 out of 16 assignments used, quality = 1.00: * HG LEU 15 + HA LEU 15 OK 100 100 - 100 - 4.3=100 QD2 LEU 17 + HA LEU 15 OK 51 100 - 51 - 10210/4.0=15, 2.1/389=6...(16) QG2 VAL 25 + HA LEU 15 OK 51 100 - 51 - ~8828=7, 2.1/366=7...(18) QD1 LEU 17 - HA LEU 15 OK 44 100 - 44 - 393/4.0=7, 389=7...(13) QD1 LEU 51 - HA LEU 15 OK 31 96 - 32 - ~10422=7, 10845/3.0=4...(13) HB2 LYS 84 - HA LEU 15 OK 31 100 - 31 - 376/2.9=3, 384/2.9=3...(15) QG2 ILE 23 - HA LEU 15 OK 30 61 - 49 - ~8829=15, ~618=5, ~610=5...(19) QG2 ILE 11 - HA LEU 15 OK 27 99 - 27 - 168/3.6=7, 8739/3.0=4...(11) QD1 LEU 12 - HA LEU 15 OK 23 100 - 23 - 225/3.6=5, 10845/3.0=4...(9) QG2 VAL 102 - HA LEU 15 OK 21 100 - 20 - 10210/4.0=4, ~10220=3...(7) HD2 LYS 98 - HA LEU 15 OK 17 84 - 20 - 3.0/370=2, ~6147=2...(10) QD1 ILE 67 - HA LEU 15 OK 11 57 - 19 - 8429/4.0=3, 2.1/367=2...(9) QD1 LEU 109 - HA LEU 15 lone 4 100 - 4 - QG1 VAL 6 - HA LEU 15 lone 4 100 - 4 - QG2 VAL 6 - HA LEU 15 lone 4 100 - 4 - QG1 VAL 103 - HA LEU 15 lone 3 77 - 4 - Peak 369 from cnoeabs.peaks (0.12, 4.96, 52.71 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 15 + HA LEU 15 OK 100 100 - 100 - 4.0=100 QB ALA 22 + HA LEU 15 OK 68 99 - 68 - 8127/2.9=18, 8887/3.0=17...(11) QD1 ILE 61 - HA LEU 15 OK 14 95 - 15 - 377/2.9=4, 385/2.9=3...(5) Peak 370 from cnoeabs.peaks (0.44, 4.96, 52.71 ppm; 3.62 A): 5 out of 6 assignments used, quality = 0.93: * QD2 LEU 15 + HA LEU 15 OK 83 100 - 83 - 4.0=73, 411/3.6=12...(10) HB2 LYS 52 + HA LEU 15 OK 35 73 - 48 - 2.9/366=5, 386/2.9=5...(24) QD1 LEU 55 + HA LEU 15 OK 23 99 - 23 - 9511/4.0=4, 386/2.9=4...(6) QD2 LEU 51 + HA LEU 15 OK 12 65 - 19 - 10422/3.0=4, 10911/2.9=2...(9) QD1 LEU 70 + HA LEU 15 OK 10 93 - 11 - 378/2.9=2, 386/2.9=2...(5) HG3 LYS 98 - HA LEU 15 poor 9 70 - 13 - 405=2, 386/2.9=1...(4) Peak 371 from cnoeabs.peaks (9.17, 4.96, 52.71 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * H TRP 16 + HA LEU 15 OK 100 100 - 100 - 3.6=100 H GLN 27 - HA LEU 15 OK 10 100 - 10 - 6155/3.0=2, 411/4.0=2 H LEU 12 - HA LEU 15 lone 9 97 - 9 - 6155/3.0=2, 411/4.0=2 HE1 TRP 80 - HA LEU 15 lone 3 81 - 3 - 411/4.0=1, 6155/3.0=1 Peak 373 from cnoeabs.peaks (4.96, 0.96, 41.65 ppm; 5.18 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 15 + HB2 LEU 15 OK 100 100 - 100 - 2.9=100 HA SER 34 + HB2 LEU 15 OK 55 98 - 56 - 381/1.8=14, 397/3.1=11...(9) Peak 374 from cnoeabs.peaks (0.96, 0.96, 41.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 15 + HB2 LEU 15 OK 100 100 - 100 Peak 375 from cnoeabs.peaks (1.23, 0.96, 41.65 ppm; 3.90 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 15 + HB2 LEU 15 OK 100 100 - 100 - 1.8=100 HD2 LYS 52 + HB2 LEU 15 OK 73 93 - 78 - 1555=8, 1.8/1566=7...(45) HG2 LYS 84 - HB2 LEU 15 OK 36 93 - 39 - 399/3.1=3, 407/3.1=3...(19) HG13 ILE 23 - HB2 LEU 15 OK 33 100 - 33 - 6151/4.0=4, 399/3.1=4...(14) HD2 LYS 84 - HB2 LEU 15 OK 32 87 - 37 - 399/3.1=3, 1.8/11249=3...(20) HG12 ILE 67 - HB2 LEU 15 OK 24 88 - 28 - 9754/3.1=4, ~8429=3...(13) HB2 LEU 83 - HB2 LEU 15 OK 10 98 - 10 - HG2 LYS 88 - HB2 LEU 15 lone 8 81 - 10 - Peak 376 from cnoeabs.peaks (0.84, 0.96, 41.65 ppm; 4.00 A): 4 out of 16 assignments used, quality = 1.00: * HG LEU 15 + HB2 LEU 15 OK 100 100 - 100 - 3.0=100 QD2 LEU 17 + HB2 LEU 15 OK 64 100 - 65 - 10210/3.1=14, 384/1.8=6...(30) QD1 LEU 17 + HB2 LEU 15 OK 61 100 - 61 - ~10210=8, 393/3.1=7...(27) QG2 VAL 25 + HB2 LEU 15 OK 49 100 - 49 - ~8949=5, 3.2/663=4...(24) HB2 LYS 84 - HB2 LEU 15 OK 43 100 - 44 - 3.0/375=4, 384/1.8=3...(23) QD1 LEU 51 - HB2 LEU 15 OK 29 96 - 30 - 2.1/10911=5, 10845/4.0=3...(11) QG2 ILE 11 - HB2 LEU 15 OK 24 99 - 24 - 168/4.6=4, 8739/4.0=2...(9) QD1 LEU 12 - HB2 LEU 15 OK 21 100 - 21 - 2.1/8074=3, 225/4.6=3...(7) QG2 ILE 23 - HB2 LEU 15 OK 21 61 - 34 - ~8926=4, 3.2/375=3...(17) QG2 VAL 102 - HB2 LEU 15 OK 20 100 - 20 - 10210/3.1=4, 2.1/10710=3...(6) HD2 LYS 98 - HB2 LEU 15 OK 20 84 - 23 - 3.0/378=2, 384/1.8=2...(6) QD1 ILE 67 - HB2 LEU 15 OK 16 57 - 27 - 8429/3.1=3, ~9754=3...(13) QD1 LEU 109 - HB2 LEU 15 lone 5 100 - 5 - QG1 VAL 6 - HB2 LEU 15 lone 4 100 - 4 - QG2 VAL 6 - HB2 LEU 15 lone 4 100 - 4 - QG1 VAL 103 - HB2 LEU 15 lone 3 77 - 4 - Peak 377 from cnoeabs.peaks (0.12, 0.96, 41.65 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 15 + HB2 LEU 15 OK 100 100 - 100 - 3.1=100 QB ALA 22 + HB2 LEU 15 OK 77 99 - 78 - 8127=23, 8128/1.8=19...(16) QD1 ILE 61 - HB2 LEU 15 OK 26 95 - 27 - 385/1.8=4, 9621=3...(10) Peak 378 from cnoeabs.peaks (0.44, 0.96, 41.65 ppm; 4.39 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 15 + HB2 LEU 15 OK 100 100 - 100 - 3.1=100 HB2 LYS 52 + HB2 LEU 15 OK 62 73 - 85 - 386/1.8=9, 370/2.9=8...(43) QD1 LEU 55 + HB2 LEU 15 OK 56 99 - 56 - 9511/3.1=8, 386/1.8=8...(19) QD1 LEU 70 - HB2 LEU 15 OK 30 93 - 32 - 386/1.8=4, 9511/3.1=4...(11) QD2 LEU 51 - HB2 LEU 15 OK 23 65 - 35 - 10422/4.0=5, 10911=4...(14) HG3 LYS 98 - HB2 LEU 15 OK 18 70 - 26 - 386/1.8=2, 370/2.9=2...(8) Peak 380 from cnoeabs.peaks (8.89, 1.23, 41.65 ppm; 5.28 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 15 + HB3 LEU 15 OK 100 100 - 100 - 4.0=100 H SER 105 - HB3 LEU 15 OK 37 79 - 47 - 10249/2.9=19...(6) H ALA 24 - HB3 LEU 15 OK 32 82 - 39 - 4.7/6287=6, 396/3.1=6...(12) H TRP 80 - HB3 LEU 15 OK 29 99 - 30 - 10001/1.8=7, 6157/4.6=6...(6) H GLU 101 - HB3 LEU 15 lone 5 59 - 8 - 11192/1.8=1 Peak 381 from cnoeabs.peaks (4.96, 1.23, 41.65 ppm; 5.41 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 15 + HB3 LEU 15 OK 100 100 - 100 - 2.9=100 HA SER 34 + HB3 LEU 15 OK 57 98 - 58 - 373/1.8=15, 397/3.1=12...(9) Peak 382 from cnoeabs.peaks (0.96, 1.23, 41.65 ppm; 3.75 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 15 + HB3 LEU 15 OK 100 100 - 100 - 1.8=100 HG3 LYS 52 + HB3 LEU 15 OK 70 95 - 74 - 398/3.1=7, 10433/3.1=7...(40) QG1 VAL 25 - HB3 LEU 15 OK 38 94 - 40 - 8949/3.1=6, 366/2.9=4...(18) QG1 VAL 14 - HB3 LEU 15 OK 27 99 - 27 - 363/4.0=7, 366/2.9=3...(10) QG1 VAL 76 - HB3 LEU 15 OK 18 96 - 19 - 398/3.1=2, 6148/4.0=2...(8) HG13 ILE 28 - HB3 LEU 15 OK 13 100 - 13 - 366/2.9=1, 6159/4.6=1...(5) QG2 THR 74 - HB3 LEU 15 lone 9 100 - 9 - Peak 383 from cnoeabs.peaks (1.23, 1.23, 41.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 15 + HB3 LEU 15 OK 100 100 - 100 Peak 384 from cnoeabs.peaks (0.84, 1.23, 41.65 ppm; 3.63 A): 3 out of 16 assignments used, quality = 1.00: * HG LEU 15 + HB3 LEU 15 OK 100 100 - 100 - 3.0=100 QD2 LEU 17 + HB3 LEU 15 OK 57 100 - 57 - 10210/3.1=12, ~11250=4...(28) QD1 LEU 17 + HB3 LEU 15 OK 52 100 - 53 - ~10210=7, 393/3.1=6...(24) QG2 VAL 25 - HB3 LEU 15 OK 38 100 - 38 - 2.1/382=4, ~8949=4...(19) HB2 LYS 84 - HB3 LEU 15 OK 32 100 - 32 - 376/1.8=3, 400/3.1=2...(15) QD1 LEU 51 - HB3 LEU 15 OK 23 96 - 24 - ~10911=3, 10845/4.0=2...(10) QG2 ILE 23 - HB3 LEU 15 OK 21 61 - 34 - 4.0/6287=4, 2.1/616=3...(17) QG2 ILE 11 - HB3 LEU 15 OK 17 99 - 17 - 168/4.6=3, 8739/4.0=2...(6) QG2 VAL 102 - HB3 LEU 15 OK 15 100 - 15 - 10210/3.1=4, ~10710=2...(6) HD2 LYS 98 - HB3 LEU 15 OK 15 84 - 17 - 3.0/386=1, 376/1.8=1...(4) QD1 ILE 67 - HB3 LEU 15 OK 15 57 - 25 - 8429/3.1=3, ~9754=2...(12) QD1 LEU 12 - HB3 LEU 15 OK 14 100 - 14 - 225/4.6=2, 10845/4.0=2...(5) QD1 LEU 109 - HB3 LEU 15 lone 4 100 - 4 - QG1 VAL 6 - HB3 LEU 15 lone 4 100 - 3 - QG2 VAL 6 - HB3 LEU 15 lone 4 100 - 3 - QG1 VAL 103 - HB3 LEU 15 lone 2 77 - 2 - Peak 385 from cnoeabs.peaks (0.12, 1.23, 41.65 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 15 + HB3 LEU 15 OK 100 100 - 100 - 3.1=100 QB ALA 22 + HB3 LEU 15 OK 72 99 - 72 - 8128=21, 8127/1.8=19...(16) QD1 ILE 61 - HB3 LEU 15 OK 18 95 - 18 - 377/1.8=4, 409/3.1=3...(9) Peak 386 from cnoeabs.peaks (0.44, 1.23, 41.65 ppm; 4.21 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 15 + HB3 LEU 15 OK 100 100 - 100 - 3.1=100 HB2 LYS 52 + HB3 LEU 15 OK 60 73 - 82 - 2.9/382=9, 378/1.8=8...(43) QD1 LEU 55 + HB3 LEU 15 OK 53 99 - 54 - 9511/3.1=7, 378/1.8=7...(19) QD1 LEU 70 - HB3 LEU 15 OK 27 93 - 29 - 378/1.8=4, 9511/3.1=4...(10) QD2 LEU 51 - HB3 LEU 15 OK 20 65 - 31 - 10422/4.0=4, 10911/1.8=4...(12) HG3 LYS 98 - HB3 LEU 15 OK 16 70 - 23 - 378/1.8=2, 370/2.9=2...(7) Peak 389 from cnoeabs.peaks (4.96, 0.84, 25.81 ppm; 5.67 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 15 + HG LEU 15 OK 100 100 - 100 - 4.3=100 HA LEU 15 + QD1 LEU 17 OK 54 100 - 55 - 4.0/393=9, 4.0/394=7...(15) HA SER 34 + HG LEU 15 OK 50 98 - 51 - 373/3.0=14, 381/3.0=14...(5) HA SER 34 - QD1 LEU 17 OK 11 97 - 12 - 4.8/475=3, ~9121=1...(4) Peak 390 from cnoeabs.peaks (0.96, 0.84, 25.81 ppm; 3.09 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LEU 15 + HG LEU 15 OK 100 100 - 100 - 3.0=100 HG3 LYS 52 + HG LEU 15 OK 53 95 - 56 - 406/2.1=6, 398/2.1=6...(35) HB2 LEU 15 - QD1 LEU 17 OK 41 100 - 41 - ~10210=4, 3.1/393=4...(17) QG1 VAL 25 - HG LEU 15 OK 28 94 - 30 - 8949/2.1=4, 406/2.1=3...(11) QG1 VAL 76 - QD1 LEU 17 OK 19 95 - 21 - ~10211=3, 2.1/476=2...(9) QG1 VAL 14 - HG LEU 15 OK 19 99 - 19 - 363/5.0=3, 398/2.1=2...(6) HG3 LYS 52 - QD1 LEU 17 OK 17 94 - 18 - ~10303=1, 2.9/478=1...(4) QG1 VAL 76 - HG LEU 15 OK 13 96 - 14 - 398/2.1=2, 406/2.1=2...(4) QG1 VAL 25 - QD1 LEU 17 poor 10 93 - 10 - QG1 VAL 14 - QD1 LEU 17 lone 9 99 - 9 - ~10303=1, 2.1/8812=1 HG13 ILE 28 - HG LEU 15 lone 8 100 - 8 - 398/2.1=1, 406/2.1=1 QG2 THR 74 - HG LEU 15 lone 6 100 - 6 - HG13 ILE 28 - QD1 LEU 17 lone 5 100 - 5 - 9043/4.0=1 QG2 THR 74 - QD1 LEU 17 lone 5 99 - 5 - Peak 391 from cnoeabs.peaks (1.23, 0.84, 25.81 ppm; 4.01 A): 3 out of 16 assignments used, quality = 1.00: * HB3 LEU 15 + HG LEU 15 OK 100 100 - 100 - 3.0=100 HD2 LYS 52 + HG LEU 15 OK 73 93 - 79 - 10434/2.1=9, 399/2.1=8...(46) HB3 LEU 15 + QD1 LEU 17 OK 61 100 - 61 - ~10210=8, 3.1/393=7...(27) HG2 LYS 84 - HG LEU 15 OK 40 93 - 43 - 399/2.1=4, 407/2.1=4...(23) HG13 ILE 23 - HG LEU 15 OK 37 100 - 37 - 399/2.1=5, 407/2.1=3...(18) HG2 LYS 84 - QD1 LEU 17 OK 36 92 - 40 - 1.8/478=3, ~486=3...(19) HD2 LYS 84 - HG LEU 15 OK 35 87 - 41 - 399/2.1=4, 407/2.1=3...(19) HD2 LYS 84 - QD1 LEU 17 OK 30 86 - 36 - 1.8/478=3, ~486=3...(19) HD2 LYS 52 - QD1 LEU 17 OK 28 92 - 31 - ~10303=2, 1553/2.1=2...(15) HG12 ILE 67 - HG LEU 15 OK 28 88 - 31 - 9754/2.1=5, ~8429=4...(10) HB2 LEU 83 - HG LEU 15 OK 11 98 - 11 - 407/2.1=1, 399/2.1=1, 375/3.0=1 HG13 ILE 23 - QD1 LEU 17 OK 10 100 - 10 - HG2 LYS 88 - QD1 LEU 17 poor 9 80 - 11 - HG2 LYS 88 - HG LEU 15 poor 9 81 - 11 - HB2 LEU 83 - QD1 LEU 17 lone 7 97 - 7 - HG12 ILE 67 - QD1 LEU 17 lone 6 87 - 7 - Peak 392 from cnoeabs.peaks (0.84, 0.84, 25.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 15 + HG LEU 15 OK 100 100 - 100 QD1 LEU 17 + QD1 LEU 17 OK 99 99 - 100 Peak 393 from cnoeabs.peaks (0.12, 0.84, 25.81 ppm; 3.22 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 15 + HG LEU 15 OK 100 100 - 100 - 2.1=100 QB ALA 22 + HG LEU 15 OK 64 99 - 64 - 8125/2.1=16, 8126=15...(17) QD1 LEU 15 + QD1 LEU 17 OK 50 100 - 50 - 10210/2.1=12, 400=7...(22) QB ALA 22 - QD1 LEU 17 OK 25 99 - 25 - 10210/2.1=6, 8126=6...(6) QD1 ILE 61 - HG LEU 15 OK 18 95 - 19 - 409/2.1=3, 377/3.0=3...(8) QD1 ILE 61 - QD1 LEU 17 lone 6 94 - 6 - 10210/2.1=1, 8375/2.1=1 Peak 394 from cnoeabs.peaks (0.44, 0.84, 25.81 ppm; 3.47 A): 3 out of 12 assignments used, quality = 1.00: * QD2 LEU 15 + HG LEU 15 OK 100 100 - 100 - 2.1=100 QD2 LEU 15 + QD1 LEU 17 OK 55 100 - 56 - ~10210=8, 11251/2.1=7...(24) HB2 LYS 52 + HG LEU 15 OK 49 73 - 67 - 402/2.1=7, 10430/2.1=5...(39) QD1 LEU 55 - HG LEU 15 OK 44 99 - 45 - 402/2.1=6, ~8351=6...(16) QD1 LEU 70 - HG LEU 15 OK 22 93 - 24 - 402/2.1=3, 2.1/8468=3...(10) HB2 LYS 52 - QD1 LEU 17 OK 16 72 - 22 - 11251/2.1=3, 1.8/478=2...(8) QD2 LEU 51 - HG LEU 15 OK 16 65 - 24 - 10422/5.0=2, 10911/3.0=2...(10) HG3 LYS 98 - HG LEU 15 OK 13 70 - 19 - 402/2.1=2, 386/3.0=1, 378/3.0=1 QD1 LEU 55 - QD1 LEU 17 OK 10 98 - 10 - 11251/2.1=1 HG3 LYS 98 - QD1 LEU 17 poor 8 69 - 11 - 11251/2.1=1 QD2 LEU 51 - QD1 LEU 17 poor 8 65 - 12 - QD1 LEU 70 - QD1 LEU 17 lone 7 92 - 7 - Peak 396 from cnoeabs.peaks (8.89, 0.12, 23.78 ppm; 4.86 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 15 + QD1 LEU 15 OK 100 100 - 100 - 4.8=100 H SER 105 - QD1 LEU 15 OK 43 79 - 55 - 10249/4.0=13...(8) H ALA 24 - QD1 LEU 15 OK 36 82 - 43 - 3.6/8926=11, 4.7/6282=8...(12) H TRP 80 - QD1 LEU 15 OK 26 99 - 26 - 6157/4.9=5, 10001/3.1=5...(7) H GLU 101 - QD1 LEU 15 lone 4 59 - 7 - Peak 397 from cnoeabs.peaks (4.96, 0.12, 23.78 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 15 + QD1 LEU 15 OK 100 100 - 100 - 4.0=100 HA SER 34 - QD1 LEU 15 OK 39 98 - 39 - 405/2.1=10, 373/3.1=9...(6) Peak 398 from cnoeabs.peaks (0.96, 0.12, 23.78 ppm; 3.60 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 15 + QD1 LEU 15 OK 100 100 - 100 - 3.1=100 HG3 LYS 52 + QD1 LEU 15 OK 64 95 - 68 - 406/2.1=8, 382/3.1=7...(35) QG1 VAL 25 - QD1 LEU 15 OK 38 94 - 40 - 8949=6, 8948/2.1=4...(17) QG1 VAL 14 - QD1 LEU 15 OK 25 99 - 25 - 363/4.8=5, 406/2.1=3...(10) QG1 VAL 76 - QD1 LEU 15 OK 18 96 - 18 - 406/2.1=2, 382/3.1=2...(7) HG13 ILE 28 - QD1 LEU 15 OK 11 100 - 11 - 406/2.1=1, 382/3.1=1, 6159/4.9=1 QG2 THR 74 - QD1 LEU 15 lone 7 100 - 7 - Peak 399 from cnoeabs.peaks (1.23, 0.12, 23.78 ppm; 3.86 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 15 + QD1 LEU 15 OK 100 100 - 100 - 3.1=100 HD2 LYS 52 + QD1 LEU 15 OK 69 93 - 74 - 10434/2.1=8, 2.9/398=8...(42) HG13 ILE 23 - QD1 LEU 15 OK 40 100 - 41 - 4.0/8926=6, 4.9/6282=5...(17) HG2 LYS 84 - QD1 LEU 15 OK 36 93 - 39 - 407/2.1=4, 375/3.1=3...(21) HD2 LYS 84 - QD1 LEU 15 OK 32 87 - 37 - 407/2.1=3, 375/3.1=3...(18) HG12 ILE 67 - QD1 LEU 15 OK 26 88 - 29 - 9754/2.1=5, ~8429=4...(11) HB2 LEU 83 - QD1 LEU 15 lone 10 98 - 10 - 407/2.1=1 HG2 LYS 88 - QD1 LEU 15 lone 8 81 - 10 - Peak 400 from cnoeabs.peaks (0.84, 0.12, 23.78 ppm; 2.99 A): 2 out of 16 assignments used, quality = 1.00: * HG LEU 15 + QD1 LEU 15 OK 100 100 - 100 - 2.1=100 QD2 LEU 17 + QD1 LEU 15 OK 46 100 - 46 - 10210=12, 2.1/393=5...(22) QD1 LEU 17 - QD1 LEU 15 OK 45 100 - 45 - 2.1/10210=10, 393=8...(20) HB2 LYS 84 - QD1 LEU 15 OK 25 100 - 25 - 408/2.1=2, 3.0/399=2...(6) QG2 VAL 25 - QD1 LEU 15 OK 24 100 - 25 - 2.1/398=3, 408/2.1=2...(12) QD1 LEU 51 - QD1 LEU 15 OK 15 96 - 16 - 2.1/402=2, 408/2.1=1...(4) QG2 ILE 23 - QD1 LEU 15 OK 15 61 - 24 - 3.2/8926=4, 4.0/6282=4...(5) QG2 VAL 102 - QD1 LEU 15 OK 12 100 - 11 - 10210=4 HD2 LYS 98 - QD1 LEU 15 OK 11 84 - 13 - 3.0/402=1 QG2 ILE 11 - QD1 LEU 15 OK 11 99 - 11 - 168/4.9=2 QD1 LEU 12 - QD1 LEU 15 lone 10 100 - 10 - 225/4.9=1 QD1 ILE 67 - QD1 LEU 15 poor 10 57 - 17 - 8429/2.1=2, ~9754=2...(6) QD1 LEU 109 - QD1 LEU 15 lone 3 100 - 3 - QG1 VAL 6 - QD1 LEU 15 lone 2 100 - 2 - QG2 VAL 6 - QD1 LEU 15 lone 2 100 - 2 - QG1 VAL 103 - QD1 LEU 15 lone 1 77 - 2 - Peak 401 from cnoeabs.peaks (0.12, 0.12, 23.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 15 + QD1 LEU 15 OK 100 100 - 100 Peak 402 from cnoeabs.peaks (0.44, 0.12, 23.78 ppm; 2.84 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 15 + QD1 LEU 15 OK 100 100 - 100 - 2.1=100 HB2 LYS 52 - QD1 LEU 15 OK 35 73 - 47 - 2.9/398=4, 10430/2.1=3...(25) QD1 LEU 55 - QD1 LEU 15 OK 30 99 - 31 - 2.1/8351=5, 9511=3...(13) QD1 LEU 70 - QD1 LEU 15 OK 14 93 - 15 - ~2236=2, 9511=2, ~2228=2...(8) QD2 LEU 51 - QD1 LEU 15 poor 9 65 - 14 - 10422/4.8=1, 10911/3.1=1...(4) HG3 LYS 98 - QD1 LEU 15 poor 9 70 - 13 - 409=1 Peak 404 from cnoeabs.peaks (8.89, 0.44, 23.32 ppm; 4.14 A): 4 out of 10 assignments used, quality = 0.94: * H LEU 15 + QD2 LEU 15 OK 84 100 - 84 - 4.8=65, 3.0/405=26...(9) H SER 105 + QD2 LEU 15 OK 39 79 - 50 - 3.9/10251=13...(9) H ALA 24 + QD2 LEU 15 OK 22 82 - 27 - 8963/8104=5, 396/2.1=5...(10) H TRP 80 + QD2 LEU 15 OK 20 99 - 20 - 10001/3.1=4, 396/2.1=3...(5) H LEU 15 - HG3 LYS 98 poor 7 38 - 18 - 4.2/8948=2, 6146/3.0=2...(8) H SER 105 - HG3 LYS 98 poor 3 25 - 12 - ~10252=3, 10255=3...(5) H GLU 101 - QD2 LEU 15 lone 3 59 - 5 - H ALA 24 - HG3 LYS 98 lone 2 26 - 9 - ~10866=1 H GLU 101 - HG3 LYS 98 lone 2 17 - 10 - 10203/1.8=4, 10182/4.8=3 H TRP 80 - HG3 LYS 98 lone 2 36 - 5 - Peak 405 from cnoeabs.peaks (4.96, 0.44, 23.32 ppm; 3.51 A): 2 out of 4 assignments used, quality = 0.83: * HA LEU 15 + QD2 LEU 15 OK 78 100 - 78 - 4.0=67, 3.6/411=12...(10) HA SER 34 + QD2 LEU 15 OK 24 98 - 25 - 397/2.1=6, 373/3.1=5...(6) HA LEU 15 - HG3 LYS 98 poor 5 38 - 12 - 370=2, 2.9/386=1...(4) HA SER 34 - HG3 LYS 98 lone 0 35 - 1 - Peak 406 from cnoeabs.peaks (0.96, 0.44, 23.32 ppm; 3.10 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LEU 15 + QD2 LEU 15 OK 100 100 - 100 - 3.1=100 HG3 LYS 52 + QD2 LEU 15 OK 55 95 - 58 - 398/2.1=6, 390/2.1=5...(34) QG1 VAL 25 - QD2 LEU 15 OK 28 94 - 30 - 8949/2.1=4, 8948=3...(11) QG1 VAL 14 - QD2 LEU 15 OK 20 99 - 21 - 4.2/404=6, 398/2.1=2...(7) QG1 VAL 14 - HG3 LYS 98 OK 17 36 - 46 - ~8095=8, 10853/1.8=7...(20) QG1 VAL 76 - QD2 LEU 15 OK 14 96 - 15 - 398/2.1=2, 390/2.1=1, 382/3.1=1 HG13 ILE 28 - QD2 LEU 15 lone 9 100 - 9 - 398/2.1=1 HG3 LYS 52 - HG3 LYS 98 poor 9 33 - 27 - 1.8/1530=3, 1541=2...(13) QG2 THR 74 - QD2 LEU 15 lone 6 100 - 6 - QG1 VAL 25 - HG3 LYS 98 poor 5 32 - 16 - 8967/4.8=2, 8948=2...(5) HB2 LEU 15 - HG3 LYS 98 poor 5 38 - 13 - 3.1/402=1, 1.8/386=1...(4) QG1 VAL 76 - HG3 LYS 98 poor 4 33 - 13 - ~8505=4, 10930/3.0=2...(4) QG2 THR 74 - HG3 LYS 98 lone 1 37 - 3 - HG13 ILE 28 - HG3 LYS 98 lone 1 38 - 2 - Peak 407 from cnoeabs.peaks (1.23, 0.44, 23.32 ppm; 3.75 A): 2 out of 16 assignments used, quality = 1.00: * HB3 LEU 15 + QD2 LEU 15 OK 100 100 - 100 - 3.1=100 HD2 LYS 52 + QD2 LEU 15 OK 68 93 - 73 - 10434=8, 399/2.1=7...(37) HG2 LYS 84 - QD2 LEU 15 OK 36 93 - 39 - 399/2.1=4, 375/3.1=3...(22) HG13 ILE 23 - QD2 LEU 15 OK 32 100 - 32 - 399/2.1=4, 6151/4.8=3...(12) HD2 LYS 84 - QD2 LEU 15 OK 31 87 - 36 - 399/2.1=3, 375/3.1=3...(18) HG12 ILE 67 - QD2 LEU 15 OK 31 88 - 35 - 2.1/8429=5, 9754=5...(11) HD2 LYS 52 - HG3 LYS 98 OK 12 32 - 38 - 1552=4, 1.8/1563=4...(22) HB2 LEU 83 - QD2 LEU 15 OK 11 98 - 11 - 4.2/9471=2, 399/2.1=1 HG2 LYS 88 - QD2 LEU 15 lone 8 81 - 9 - HB3 LEU 15 - HG3 LYS 98 poor 8 38 - 20 - 386=2, 1.8/378=2...(6) HG13 ILE 23 - HG3 LYS 98 poor 4 38 - 11 - 8903/4.9=2, 8142=1...(5) HG2 LYS 84 - HG3 LYS 98 lone 2 32 - 8 - HG2 LYS 88 - HG3 LYS 98 lone 2 26 - 9 - ~2719=1 HG12 ILE 67 - HG3 LYS 98 lone 2 29 - 6 - HD2 LYS 84 - HG3 LYS 98 lone 1 28 - 5 - HB2 LEU 83 - HG3 LYS 98 lone 1 35 - 3 - 4.2/9471=1 Peak 408 from cnoeabs.peaks (0.84, 0.44, 23.32 ppm; 2.75 A): 1 out of 32 assignments used, quality = 1.00: * HG LEU 15 + QD2 LEU 15 OK 100 100 - 100 - 2.1=100 QD2 LEU 17 - QD2 LEU 15 OK 37 100 - 37 - 10210/2.1=8, 2.1/11251=4...(11) QD1 LEU 17 - QD2 LEU 15 OK 36 100 - 36 - ~10210=5, 393/2.1=4...(11) HD2 LYS 98 - HG3 LYS 98 OK 23 27 - 84 - 3.0=81, 2738/3.0=3...(6) HB2 LYS 84 - QD2 LEU 15 OK 22 100 - 22 - 400/2.1=2, 3.0/8099=2...(6) QG2 VAL 25 - QD2 LEU 15 OK 22 100 - 22 - 2.1/406=3, ~8949=2...(9) QD1 LEU 51 - QD2 LEU 15 OK 15 96 - 15 - 2.1/10429=1, 400/2.1=1 QD1 LEU 51 - HG3 LYS 98 OK 13 33 - 40 - 1487=3, 2.1/10429=3...(22) QG2 VAL 102 - HG3 LYS 98 OK 12 38 - 31 - 2892/1.8=6, 10303=3...(13) QG2 ILE 11 - QD2 LEU 15 OK 11 99 - 11 - 168/4.9=1 QG2 ILE 23 - QD2 LEU 15 OK 11 61 - 17 - ~8926=2, 3.2/407=1...(4) QD1 LEU 12 - QD2 LEU 15 lone 10 100 - 10 - QD1 ILE 67 - QD2 LEU 15 poor 10 57 - 17 - 8429=2, 3.1/9753=2...(5) HD2 LYS 98 - QD2 LEU 15 poor 9 84 - 11 - QG2 VAL 102 - QD2 LEU 15 lone 9 100 - 9 - 10210/2.1=3 QD1 LEU 12 - HG3 LYS 98 poor 8 37 - 22 - ~8073=2, 8772/1.8=2...(9) HG LEU 15 - HG3 LYS 98 poor 4 38 - 11 - 2.1/402=1 QG2 VAL 25 - HG3 LYS 98 lone 3 37 - 9 - 2.1/8948=1 QG1 VAL 103 - HG3 LYS 98 poor 3 24 - 14 - ~10226=3, 8673/3.0=1...(4) QD2 LEU 17 - HG3 LYS 98 lone 3 38 - 8 - 2892/1.8=1 HB2 LYS 84 - HG3 LYS 98 lone 3 38 - 8 - QD1 LEU 17 - HG3 LYS 98 lone 3 37 - 7 - QD1 LEU 109 - QD2 LEU 15 lone 2 100 - 2 - QG1 VAL 6 - QD2 LEU 15 lone 2 100 - 2 - QG2 VAL 6 - QD2 LEU 15 lone 2 100 - 2 - QG2 ILE 11 - HG3 LYS 98 lone 2 36 - 5 - QG1 VAL 103 - QD2 LEU 15 lone 1 77 - 2 - QG1 VAL 6 - HG3 LYS 98 lone 1 38 - 4 - QG2 VAL 6 - HG3 LYS 98 lone 1 38 - 4 - QG2 ILE 23 - HG3 LYS 98 lone 1 18 - 5 - QD1 LEU 109 - HG3 LYS 98 lone 1 38 - 2 - QD1 ILE 67 - HG3 LYS 98 lone 1 17 - 3 - Peak 409 from cnoeabs.peaks (0.12, 0.44, 23.32 ppm; 2.65 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 15 + QD2 LEU 15 OK 100 100 - 100 - 2.1=100 QB ALA 22 + QD2 LEU 15 OK 48 99 - 48 - 8125=11, 8127/3.1=7...(17) QD1 ILE 61 - QD2 LEU 15 OK 12 95 - 13 - 377/3.1=2, 393/2.1=2...(5) QD1 LEU 15 - HG3 LYS 98 poor 4 38 - 11 - 402=2 QD1 ILE 61 - HG3 LYS 98 lone 2 33 - 5 - 10768/3.0=1 QB ALA 22 - HG3 LYS 98 lone 1 36 - 3 - Peak 410 from cnoeabs.peaks (0.44, 0.44, 23.32 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 15 + QD2 LEU 15 OK 100 100 - 100 HG3 LYS 98 - HG3 LYS 98 OK 21 21 - 100 Peak 411 from cnoeabs.peaks (9.17, 0.44, 23.32 ppm; 4.40 A): 3 out of 8 assignments used, quality = 0.89: * H TRP 16 + QD2 LEU 15 OK 86 100 - 86 - 4.9=71, 3.6/405=25...(11) H LEU 12 + QD2 LEU 15 OK 13 97 - 13 - 6155/4.8=3, 371/4.0=2 H GLN 27 + QD2 LEU 15 OK 12 100 - 12 - 6155/4.8=3, 371/4.0=2 HE1 TRP 80 - QD2 LEU 15 lone 8 81 - 10 - 2.8/8824=3, ~8821=1...(4) H TRP 16 - HG3 LYS 98 poor 5 38 - 13 - 6163=2, 3.6/370=2...(5) H LEU 12 - HG3 LYS 98 poor 5 34 - 14 - 3.9/8770=2, 3.9/8768=2...(7) H GLN 27 - HG3 LYS 98 lone 2 38 - 4 - HE1 TRP 80 - HG3 LYS 98 lone 0 26 - 2 - Peak 412 from cnoeabs.peaks (9.17, 4.71, 56.06 ppm; 3.93 A): 1 out of 8 assignments used, quality = 1.00: * H TRP 16 + HA TRP 16 OK 100 100 - 100 - 2.9=100 H LEU 12 - HA TRP 16 OK 25 97 - 25 - 6102=4, 432/3.0=3...(11) HE1 TRP 80 - HA TRP 16 OK 13 81 - 16 - 11124/3.6=5, 432/3.0=3...(6) H GLN 27 - HA TRP 16 OK 12 100 - 12 - 4.7/10319=2, ~698=2...(5) H TRP 16 - HA HIS 7 OK 11 75 - 15 - 6165/3.0=2, 4.0/433=2...(9) H LEU 12 - HA HIS 7 lone 7 70 - 9 - 6102=2, ~10820=1 H GLN 27 - HA HIS 7 lone 2 75 - 3 - HE1 TRP 80 - HA HIS 7 lone 1 54 - 2 - Peak 413 from cnoeabs.peaks (4.71, 4.71, 56.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA TRP 16 + HA TRP 16 OK 100 100 - 100 HA HIS 7 + HA HIS 7 OK 55 55 - 100 Peak 414 from cnoeabs.peaks (3.13, 4.71, 56.06 ppm; 3.46 A): 2 out of 18 assignments used, quality = 1.00: * HB2 TRP 16 + HA TRP 16 OK 100 100 - 100 - 3.0=100 HB2 HIS 7 + HA HIS 7 OK 49 49 - 100 - 3.0=100 HB3 PHE 99 - HA HIS 7 OK 17 67 - 26 - 3801/3.0=4, 1.8/73=3...(14) HB3 PHE 99 - HA TRP 16 OK 16 95 - 16 - 434/3.0=3, ~8838=2...(6) HA LYS 52 - HA TRP 16 OK 15 95 - 16 - 6165/2.9=3, 434/3.0=3...(6) HB2 HIS 7 - HA TRP 16 OK 12 75 - 16 - 1.8/85=3, 78=3...(7) HB2 TRP 16 - HA HIS 7 poor 10 75 - 13 - 1.8/433=2, 4.0/412=1...(4) HB3 ASN 71 - HA HIS 7 poor 9 59 - 16 - ~3160=5, ~2259=2...(6) HA LYS 52 - HA HIS 7 lone 5 67 - 7 - 1490/3.6=3 HB3 ASN 87 - HA TRP 16 lone 4 84 - 5 - ~10052=1, 434/3.0=1 HB3 ASN 87 - HA HIS 7 lone 4 56 - 6 - 6050/3.6=2 HB3 ASN 71 - HA TRP 16 lone 3 87 - 4 - HB2 TRP 42 - HA TRP 16 lone 2 71 - 2 - HB3 TRP 42 - HA TRP 16 lone 2 71 - 2 - HB3 ASP 46 - HA TRP 16 lone 1 75 - 1 - HB3 ASP 46 - HA HIS 7 lone 1 49 - 1 - HB2 TRP 42 - HA HIS 7 lone 0 46 - 1 - HB3 TRP 42 - HA HIS 7 lone 0 46 - 1 - Peak 415 from cnoeabs.peaks (3.78, 4.71, 56.06 ppm; 5.60 A): 3 out of 24 assignments used, quality = 1.00: * HB3 TRP 16 + HA TRP 16 OK 100 100 - 100 - 3.0=100 HB2 PHE 79 + HA TRP 16 OK 78 99 - 79 - 2503=11, 1.8/2512=11...(23) HA TRP 80 + HA TRP 16 OK 66 100 - 66 - 10008/7.9=11...(17) HB3 TRP 16 - HA HIS 7 OK 26 75 - 35 - 433=5, 1.8/423=4...(15) HA LYS 84 - HA TRP 16 OK 18 82 - 22 - ~437=3, ~11203=2...(11) HB2 SER 34 - HA TRP 16 OK 18 59 - 29 - ~9115=10, 8229/2.9=8, ~6158=8 HD3 PRO 35 - HA TRP 16 OK 17 82 - 20 - ~11002=4, 6166/2.9=4...(4) HA3 GLY 97 - HA TRP 16 OK 12 99 - 12 - 2682/6.9=2, 8652/4.8=1...(5) HB2 SER 105 - HA TRP 16 poor 10 71 - 14 - 6166/2.9=4, ~6166=3, 425/3.0=1 HB3 SER 105 - HA TRP 16 poor 9 70 - 13 - 6166/2.9=3, ~6166=3, 425/3.0=1 HA ALA 73 - HA TRP 16 poor 8 71 - 11 - HA ARG 44 - HA TRP 16 lone 8 99 - 7 - HA LYS 98 - HA TRP 16 lone 7 71 - 9 - HA ALA 73 - HA HIS 7 lone 4 46 - 9 - ~2331=2, ~7036=2, 2324/3.0=2 HA LYS 84 - HA HIS 7 lone 3 55 - 6 - 10663/3.6=1 HB2 PHE 79 - HA HIS 7 lone 3 72 - 4 - HA ARG 44 - HA HIS 7 lone 3 73 - 4 - HA TRP 80 - HA HIS 7 lone 3 74 - 4 - HB2 SER 105 - HA HIS 7 lone 3 46 - 6 - HB3 SER 105 - HA HIS 7 lone 3 45 - 6 - HA3 GLY 97 - HA HIS 7 lone 1 72 - 2 - HD3 PRO 35 - HA HIS 7 lone 1 55 - 2 - HA LYS 98 - HA HIS 7 lone 1 46 - 2 - HB2 SER 34 - HA HIS 7 lone 1 38 - 2 - Peak 421 from cnoeabs.peaks (6.92, 4.71, 56.06 ppm; 4.04 A): 1 out of 16 assignments used, quality = 1.00: * H LEU 17 + HA TRP 16 OK 100 100 - 100 - 3.6=100 HD2 HIS 7 - HA HIS 7 OK 34 45 - 76 - 4.6=69, 4.0/73=11, 11223/3.0=11 H LEU 17 - HA HIS 7 OK 11 75 - 14 - 6175=3, 3.0/10302=2...(6) HZ PHE 99 - HA TRP 16 OK 10 99 - 11 - 10849/3.0=3, 11102/4.8=1 QD PHE 41 - HA HIS 7 lone 6 63 - 9 - 5569/3.0=2, ~88=1...(4) HD2 HIS 7 - HA TRP 16 lone 5 70 - 7 - 4.0/85=2, 4.0/78=2, 5.9/10820=1 HZ PHE 99 - HA HIS 7 lone 4 72 - 6 - 11223/3.0=1, 5.8/73=1...(4) HD22 ASN 108 - HA TRP 16 lone 2 71 - 3 - HZ3 TRP 48 - HA TRP 16 lone 2 95 - 2 - QD PHE 41 - HA TRP 16 lone 2 91 - 2 - HD22 ASN 108 - HA HIS 7 lone 2 46 - 4 - 3.5/2982=1, 3.5/2989=1 HE22 GLN 19 - HA TRP 16 lone 1 97 - 1 - HE21 GLN 72 - HA TRP 16 lone 1 68 - 1 - HZ3 TRP 48 - HA HIS 7 lone 1 67 - 1 - HE22 GLN 19 - HA HIS 7 lone 1 70 - 1 - HE21 GLN 72 - HA HIS 7 lone 1 43 - 1 - Peak 422 from cnoeabs.peaks (9.17, 3.13, 29.83 ppm; 5.05 A): 1 out of 4 assignments used, quality = 1.00: * H TRP 16 + HB2 TRP 16 OK 100 100 - 100 - 4.0=100 H LEU 12 - HB2 TRP 16 OK 23 97 - 24 - 412/3.0=6, 432/1.8=6...(5) HE1 TRP 80 - HB2 TRP 16 OK 19 81 - 24 - 11124/4.3=7, 432/1.8=5...(5) H GLN 27 - HB2 TRP 16 OK 11 100 - 11 - 412/3.0=3, 432/1.8=3, ~10302=1 Peak 423 from cnoeabs.peaks (4.71, 3.13, 29.83 ppm; 6.00 A): 2 out of 7 assignments used, quality = 1.00: * HA TRP 16 + HB2 TRP 16 OK 100 100 - 100 - 3.0=100 HA PHE 79 + HB2 TRP 16 OK 54 77 - 70 - 3.6/11048=13, 3.0/425=11...(16) HA LEU 12 - HB2 TRP 16 OK 39 85 - 46 - 193/4.0=8, 3.6/11048=7...(11) HA LEU 36 - HB2 TRP 16 OK 31 100 - 31 - 10805/4.0=6, ~1026=5...(7) HA HIS 7 - HB2 TRP 16 OK 30 82 - 37 - 433/1.8=5, ~85=3...(17) HA ASN 108 - HB2 TRP 16 lone 8 91 - 9 - 6175/4.3=2, 433/1.8=1 HA ILE 90 - HB2 TRP 16 lone 5 79 - 7 - Peak 424 from cnoeabs.peaks (3.13, 3.13, 29.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 16 + HB2 TRP 16 OK 100 100 - 100 Peak 425 from cnoeabs.peaks (3.78, 3.13, 29.83 ppm; 3.97 A): 2 out of 12 assignments used, quality = 1.00: * HB3 TRP 16 + HB2 TRP 16 OK 100 100 - 100 - 1.8=100 HB2 PHE 79 + HB2 TRP 16 OK 53 99 - 54 - 2503/3.0=8, ~437=6...(20) HA TRP 80 - HB2 TRP 16 OK 41 100 - 42 - 2.9/11048=6, 10007/6.5=5...(14) HA LYS 84 - HB2 TRP 16 poor 9 82 - 11 - ~437=2, 2.9/427=1 HA3 GLY 97 - HB2 TRP 16 lone 6 99 - 6 - HB2 SER 105 - HB2 TRP 16 lone 6 71 - 8 - 3.9/11048=3, 6166/4.0=2 HB3 SER 105 - HB2 TRP 16 lone 6 70 - 8 - 3.9/11048=3, 6166/4.0=2 HD3 PRO 35 - HB2 TRP 16 lone 6 82 - 7 - 6166/4.0=2 HB2 SER 34 - HB2 TRP 16 lone 5 59 - 8 - 8229/4.0=4 HA LYS 98 - HB2 TRP 16 lone 5 71 - 6 - 3.6/7893=2 HA ARG 44 - HB2 TRP 16 lone 4 99 - 4 - HA ALA 73 - HB2 TRP 16 lone 4 71 - 5 - Peak 426 from cnoeabs.peaks (7.16, 3.13, 29.83 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: * HD1 TRP 16 + HB2 TRP 16 OK 100 100 - 100 - 3.9=100 QD PHE 104 - HB2 TRP 16 OK 36 95 - 39 - 436/1.8=9, 10866=5...(12) HE21 GLN 27 - HB2 TRP 16 lone 8 93 - 8 - 11202/4.0=3, 436/1.8=2 QD PHE 40 - HB2 TRP 16 lone 4 77 - 6 - 436/1.8=1, 11202/4.0=1 HD2 HIS 59 - HB2 TRP 16 lone 1 73 - 1 - Peak 427 from cnoeabs.peaks (7.68, 3.13, 29.83 ppm; 6.00 A): 2 out of 8 assignments used, quality = 1.00: * HE3 TRP 16 + HB2 TRP 16 OK 100 100 - 100 - 4.2=100 QD PHE 79 + HB2 TRP 16 OK 75 100 - 76 - 437/1.8=15, 5667/3.0=13...(16) H LYS 84 - HB2 TRP 16 OK 20 90 - 23 - 437/1.8=5, 10807/7.3=4...(6) H LEU 51 - HB2 TRP 16 OK 18 96 - 19 - 4.6/6644=4, 11203/4.0=3...(5) H VAL 69 - HB2 TRP 16 OK 16 100 - 16 - 4.7/9825=2, 11203/4.0=2...(4) HD21 ASN 108 - HB2 TRP 16 lone 5 59 - 8 - H GLU 94 - HB2 TRP 16 lone 4 70 - 6 - H TYR 39 - HB2 TRP 16 lone 4 75 - 5 - Peak 432 from cnoeabs.peaks (9.17, 3.78, 29.83 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: * H TRP 16 + HB3 TRP 16 OK 100 100 - 100 - 4.0=100 H LEU 12 - HB3 TRP 16 OK 19 97 - 20 - 412/3.0=5, 422/1.8=5...(5) HE1 TRP 80 - HB3 TRP 16 OK 17 81 - 22 - 11124/4.3=6, 422/1.8=4...(7) H GLN 27 - HB3 TRP 16 lone 9 100 - 9 - 412/3.0=3, 422/1.8=2 Peak 433 from cnoeabs.peaks (4.71, 3.78, 29.83 ppm; 5.02 A): 2 out of 7 assignments used, quality = 1.00: * HA TRP 16 + HB3 TRP 16 OK 100 100 - 100 - 3.0=100 HA PHE 79 + HB3 TRP 16 OK 47 77 - 62 - 3.7/437=10, 3.0/2513=7...(17) HA LEU 12 - HB3 TRP 16 OK 29 85 - 34 - 193/4.0=6, 3.0/432=5...(12) HA LEU 36 - HB3 TRP 16 OK 24 100 - 24 - 10805/4.0=4, ~1026=4...(7) HA HIS 7 - HB3 TRP 16 OK 23 82 - 28 - 423/1.8=3, 3.0/434=3...(14) HA ASN 108 - HB3 TRP 16 lone 6 91 - 6 - 6175/4.3=2 HA ILE 90 - HB3 TRP 16 lone 4 79 - 5 - Peak 434 from cnoeabs.peaks (3.13, 3.78, 29.83 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: * HB2 TRP 16 + HB3 TRP 16 OK 100 100 - 100 - 1.8=100 HB3 PHE 99 - HB3 TRP 16 OK 23 95 - 25 - 2.7/8838=5, ~3795=3...(12) HA LYS 52 - HB3 TRP 16 OK 20 95 - 21 - 3.8/8834=4, 6165/4.0=3...(9) HB2 HIS 7 - HB3 TRP 16 OK 12 75 - 16 - 78/3.0=2, ~85=2...(8) HB3 ASN 87 - HB3 TRP 16 lone 8 84 - 9 - 3.0/10052=3, 4.0/10051=1 HB3 ASN 71 - HB3 TRP 16 lone 5 87 - 6 - HB2 TRP 42 - HB3 TRP 16 lone 2 71 - 2 - HB3 TRP 42 - HB3 TRP 16 lone 2 71 - 2 - HB3 ASP 46 - HB3 TRP 16 lone 1 75 - 2 - Peak 435 from cnoeabs.peaks (3.78, 3.78, 29.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 16 + HB3 TRP 16 OK 100 100 - 100 Peak 436 from cnoeabs.peaks (7.16, 3.78, 29.83 ppm; 4.20 A): 1 out of 5 assignments used, quality = 1.00: * HD1 TRP 16 + HB3 TRP 16 OK 100 100 - 100 - 3.9=100 QD PHE 104 - HB3 TRP 16 OK 36 95 - 39 - 426/1.8=9, 2.2/8838=6...(10) HE21 GLN 27 - HB3 TRP 16 lone 8 93 - 8 - 11202/4.0=3, 426/1.8=2 QD PHE 40 - HB3 TRP 16 lone 4 77 - 6 - 426/1.8=1, 11202/4.0=1 HD2 HIS 59 - HB3 TRP 16 lone 1 73 - 1 - Peak 437 from cnoeabs.peaks (7.68, 3.78, 29.83 ppm; 4.54 A): 2 out of 8 assignments used, quality = 1.00: * HE3 TRP 16 + HB3 TRP 16 OK 100 100 - 100 - 4.2=100 QD PHE 79 + HB3 TRP 16 OK 62 100 - 63 - 5667/3.0=9, 2.2/8838=9...(17) H LYS 84 - HB3 TRP 16 OK 21 90 - 24 - 4.9/10580=2, 4.9/10576=2...(10) H LEU 51 - HB3 TRP 16 poor 10 96 - 10 - 427/1.8=2, 11203/4.0=1 H VAL 69 - HB3 TRP 16 lone 8 100 - 8 - 427/1.8=1, 11203/4.0=1 HD21 ASN 108 - HB3 TRP 16 lone 3 59 - 4 - H GLU 94 - HB3 TRP 16 lone 2 70 - 3 - H TYR 39 - HB3 TRP 16 lone 2 75 - 3 - Peak 442 from cnoeabs.peaks (6.92, 5.05, 52.91 ppm; 4.75 A): 2 out of 16 assignments used, quality = 1.00: * H LEU 17 + HA LEU 17 OK 100 100 - 100 - 3.0=100 QD PHE 41 + HA LEU 17 OK 55 91 - 61 - 9228=16, 2.5/9229=11...(16) HZ PHE 99 - HA LEU 17 OK 21 99 - 21 - 2.2/10772=3, 466/4.3=3...(9) H LEU 17 - HA GLN 27 OK 20 56 - 36 - 6183=8, 4.0/459=5...(10) HZ3 TRP 48 - HA LEU 17 OK 13 95 - 13 - 466/4.3=2, 10855/3.0=2...(5) HE22 GLN 19 - HA LEU 17 OK 10 97 - 10 - 10304/8853=2...(4) HD22 ASN 108 - HA LEU 17 lone 7 71 - 9 - 4.5/10302=2 QD PHE 41 - HA GLN 27 poor 5 46 - 11 - 9228=3, 4.5/6494=2, 2.5/9229=2 HD2 HIS 7 - HA LEU 17 lone 5 70 - 7 - 4.6/10302=2, 8683/4.0=1 HE21 GLN 72 - HA LEU 17 lone 4 68 - 6 - 482/4.0=1, 474/4.0=1 HZ PHE 99 - HA GLN 27 lone 4 54 - 7 - 2.2/10772=2 HZ3 TRP 48 - HA GLN 27 lone 2 49 - 5 - HE21 GLN 72 - HA GLN 27 lone 2 31 - 7 - ~7016=1 HE22 GLN 19 - HA GLN 27 lone 2 51 - 4 - HD22 ASN 108 - HA GLN 27 lone 1 33 - 2 - HD2 HIS 7 - HA GLN 27 lone 1 32 - 2 - Peak 443 from cnoeabs.peaks (5.05, 5.05, 52.91 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HA LEU 17 + HA LEU 17 OK 100 100 - 100 HA GLN 27 - HA GLN 27 OK 41 41 - 100 Peak 444 from cnoeabs.peaks (1.86, 5.05, 52.91 ppm; 3.64 A): 1 out of 24 assignments used, quality = 1.00: * HB2 LEU 17 + HA LEU 17 OK 100 100 - 100 - 3.0=100 HB3 LEU 12 - HA LEU 17 OK 42 100 - 43 - 3.0/10302=7, 451=6...(17) HB2 LEU 17 - HA GLN 27 OK 18 56 - 33 - 1.8/459=5, 451=4...(14) HB3 GLU 56 - HA LEU 17 OK 14 84 - 17 - 1723/3.0=3, ~1715=2...(8) HB3 LEU 12 - HA GLN 27 OK 14 56 - 26 - 209/2.9=4, ~201=3, 451=3...(9) HB VAL 103 - HA LEU 17 OK 14 99 - 14 - 460/3.0=2, 2900/3.6=1...(6) HB VAL 76 - HA LEU 17 OK 14 98 - 14 - 460/3.0=2, 9953/4.0=2...(8) HG3 GLU 56 - HA LEU 17 poor 9 63 - 14 - 1737/3.0=2, 1.8/445=1...(7) HB3 ARG 44 - HA LEU 17 lone 5 84 - 6 - ~10896=1 HB3 GLN 96 - HA LEU 17 lone 4 97 - 4 - HB3 GLN 86 - HA LEU 17 lone 4 82 - 5 - HB2 GLN 89 - HA LEU 17 lone 3 100 - 3 - HB3 GLU 110 - HA LEU 17 lone 3 77 - 4 - HB2 GLU 110 - HA LEU 17 lone 3 73 - 4 - HB3 GLN 96 - HA GLN 27 lone 3 51 - 6 - HB VAL 103 - HA GLN 27 lone 2 53 - 5 - 8531/3.6=2 HB3 GLU 110 - HA GLN 27 lone 2 36 - 6 - HB2 GLU 110 - HA GLN 27 lone 2 34 - 6 - HB3 GLU 56 - HA GLN 27 lone 1 41 - 3 - 1719/3.6=1 HB2 GLN 89 - HA GLN 27 lone 1 56 - 2 - HB3 ARG 44 - HA GLN 27 lone 1 41 - 2 - HB VAL 76 - HA GLN 27 lone 1 52 - 2 - HG3 GLU 56 - HA GLN 27 lone 1 29 - 2 - HB3 GLN 86 - HA GLN 27 lone 1 40 - 1 - Peak 445 from cnoeabs.peaks (2.36, 5.05, 52.91 ppm; 4.62 A): 2 out of 22 assignments used, quality = 1.00: * HB3 LEU 17 + HA LEU 17 OK 100 100 - 100 - 3.0=100 HB2 PHE 41 + HA LEU 17 OK 53 91 - 58 - 2.5/9228=14, 1.8/9229=11...(17) HB3 LEU 17 - HA GLN 27 OK 26 56 - 46 - 459=9, 1.8/451=6...(14) HG2 GLU 56 - HA LEU 17 OK 22 90 - 25 - ~1737=3, ~1723=3...(13) HB3 ASP 26 - HA GLN 27 OK 21 29 - 73 - 3.0/8549=16, ~6322=14...(12) HB2 GLU 101 - HA LEU 17 OK 18 99 - 18 - 485/4.0=3, 477/4.0=2...(7) HB2 GLN 81 - HA LEU 17 OK 16 100 - 16 - ~10597=2, 477/4.0=2...(9) HG2 GLU 54 - HA LEU 17 OK 16 96 - 16 - 8346/4.0=3, 8346/4.0=3...(7) HB2 PRO 100 - HA LEU 17 OK 15 100 - 15 - 453/3.0=1, ~8841=1...(8) HB3 ASP 26 - HA LEU 17 OK 15 63 - 24 - 3.0/8549=6, 1.8/10323=3...(9) HB2 PRO 100 - HA GLN 27 OK 11 55 - 21 - ~2817=2, 2806/3.0=2...(8) HG3 GLN 19 - HA LEU 17 poor 9 75 - 12 - 6194/3.6=1, 3.5/442=1...(4) HG2 GLU 75 - HA LEU 17 lone 9 99 - 9 - HG2 GLN 50 - HA LEU 17 lone 5 81 - 6 - HB2 PHE 41 - HA GLN 27 poor 5 46 - 10 - 2.5/9228=2, 4.0/6494=2 HG2 GLN 50 - HA GLN 27 lone 4 39 - 10 - ~6328=1, ~8999=1 HG2 GLU 54 - HA GLN 27 lone 3 50 - 7 - 6324/2.9=1 HB2 GLU 101 - HA GLN 27 lone 3 54 - 5 - HG2 GLU 56 - HA GLN 27 lone 2 45 - 5 - 1726/3.6=2 HB2 GLN 81 - HA GLN 27 lone 2 55 - 4 - HG2 GLU 75 - HA GLN 27 lone 1 53 - 2 - HG3 GLN 19 - HA GLN 27 lone 1 35 - 3 - Peak 446 from cnoeabs.peaks (1.38, 5.05, 52.91 ppm; 3.95 A): 2 out of 22 assignments used, quality = 0.93: * HG LEU 17 + HA LEU 17 OK 91 100 - 91 - 4.3=79, 2.1/483=21...(12) HG13 ILE 11 + HA LEU 17 OK 26 59 - 44 - 467=4, ~8055=4, ~10311=4...(21) HG3 LYS 84 - HA LEU 17 OK 24 99 - 25 - 462/3.0=3, 486/4.0=3...(11) HD3 LYS 84 - HA LEU 17 OK 20 98 - 21 - 462/3.0=3, 6186/3.0=3...(10) HB3 LYS 52 - HA LEU 17 OK 20 98 - 20 - 1527/3.6=3, 462/3.0=3...(8) HG LEU 17 - HA GLN 27 OK 18 56 - 32 - 2.1/483=5, 467=5...(12) QB ALA 64 - HA LEU 17 OK 12 99 - 12 - 462/3.0=2, 4.6/8854=2...(5) HG13 ILE 11 - HA GLN 27 OK 12 27 - 46 - 5.0/8065=8, ~176=7...(12) HB2 LYS 88 - HA LEU 17 lone 10 99 - 10 - 10077/3.0=1, 462/3.0=1 HG3 LYS 31 - HA GLN 27 poor 8 52 - 15 - 869/3.0=3, 869/3.0=3...(4) QB ALA 64 - HA GLN 27 poor 7 54 - 12 - 9693/3.6=3, 9683/3.0=1...(4) HD3 LYS 58 - HA LEU 17 lone 6 90 - 7 - HG3 LYS 31 - HA LEU 17 lone 3 98 - 3 - HD3 LYS 58 - HA GLN 27 lone 4 45 - 8 - 10873/9158=1 HG LEU 83 - HA LEU 17 lone 3 73 - 4 - HB3 LYS 52 - HA GLN 27 lone 3 52 - 6 - QB ALA 3 - HA LEU 17 lone 2 100 - 2 - HG3 LYS 84 - HA GLN 27 lone 2 54 - 3 - HD3 LYS 84 - HA GLN 27 lone 2 52 - 3 - HB2 LYS 88 - HA GLN 27 lone 1 54 - 2 - HG LEU 83 - HA GLN 27 lone 1 34 - 2 - QB ALA 3 - HA GLN 27 lone 1 56 - 1 - Peak 447 from cnoeabs.peaks (0.84, 5.05, 52.91 ppm; 3.11 A): 3 out of 32 assignments used, quality = 0.94: * QD1 LEU 17 + HA LEU 17 OK 70 100 - 70 - 4.0=47, 2.1/483=14...(14) QD2 LEU 17 + HA LEU 17 OK 69 100 - 69 - 4.0=47, 2.1/475=10...(14) QG2 ILE 11 + HA LEU 17 OK 30 96 - 32 - 8055/3.0=6, 11205/3.0=4...(13) QD1 LEU 12 - HA LEU 17 OK 23 99 - 23 - 3.8/10302=4, 3.1/444=3...(11) QG2 ILE 11 - HA GLN 27 OK 19 51 - 38 - 168/2.9=8, 4.0/8065=6...(14) HG LEU 15 - HA LEU 17 OK 16 100 - 16 - 475=3, 476/3.0=3...(7) QG2 VAL 102 - HA LEU 17 OK 16 100 - 16 - 483=4, 2.1/735=2...(6) QD2 LEU 17 - HA GLN 27 OK 13 55 - 24 - 483=5, 2.1/475=3...(8) QD1 LEU 17 - HA GLN 27 OK 12 56 - 21 - 2.1/483=4, 475=3...(8) HB2 LYS 84 - HA LEU 17 OK 10 100 - 11 - 3.0/446=2, 463/3.0=1, 3.8/446=1 QG2 VAL 102 - HA GLN 27 poor 9 56 - 16 - 483=3, 2.1/735=2, ~734=2...(7) QD1 LEU 12 - HA GLN 27 poor 8 54 - 16 - 225/2.9=2, ~233=2...(5) QG2 VAL 25 - HA GLN 27 poor 7 53 - 13 - ~8974=2, 225/2.9=2...(4) QG1 VAL 103 - HA LEU 17 lone 5 68 - 7 - 2.1/444=1 QG2 VAL 25 - HA LEU 17 lone 4 99 - 4 - QD1 LEU 51 - HA LEU 17 lone 4 91 - 4 - QD1 LEU 51 - HA GLN 27 lone 3 46 - 6 - QD1 ILE 67 - HA GLN 27 lone 2 31 - 8 - 2132/3.6=2, 10469/3.9=1 QD1 LEU 109 - HA LEU 17 lone 2 100 - 2 - QG1 VAL 6 - HA LEU 17 lone 2 100 - 2 - QG2 VAL 6 - HA LEU 17 lone 2 100 - 2 - HD2 LYS 98 - HA LEU 17 lone 2 75 - 3 - HG LEU 15 - HA GLN 27 lone 2 55 - 3 - QG2 ILE 23 - HA LEU 17 lone 2 71 - 2 - QG2 VAL 6 - HA GLN 27 lone 2 56 - 3 - QG1 VAL 6 - HA GLN 27 lone 2 55 - 3 - QD1 LEU 109 - HA GLN 27 lone 1 55 - 3 - QD1 ILE 67 - HA LEU 17 lone 1 68 - 2 - QG2 ILE 23 - HA GLN 27 lone 1 33 - 3 - HB2 LYS 84 - HA GLN 27 lone 1 56 - 2 - HD2 LYS 98 - HA GLN 27 lone 1 35 - 2 - QG1 VAL 103 - HA GLN 27 lone 1 31 - 2 - Peak 448 from cnoeabs.peaks (0.84, 5.05, 52.91 ppm; 3.11 A): 3 out of 30 assignments used, quality = 0.94: QD1 LEU 17 + HA LEU 17 OK 70 100 - 70 - 4.0=47, 2.1/483=14...(14) * QD2 LEU 17 + HA LEU 17 OK 69 100 - 69 - 4.0=47, 2.1/475=10...(14) QG2 ILE 11 + HA LEU 17 OK 32 99 - 32 - 8055/3.0=6, 11205/3.0=4...(13) QD1 LEU 12 - HA LEU 17 OK 23 100 - 23 - 3.8/10302=4, 3.1/444=3...(11) QG2 ILE 11 - HA GLN 27 OK 21 54 - 38 - 168/2.9=8, 4.0/8065=6...(14) HG LEU 15 - HA LEU 17 OK 16 100 - 16 - 475=3, 476/3.0=3...(7) QG2 VAL 102 - HA LEU 17 OK 16 100 - 16 - 483=4, 2.1/735=2...(6) QD2 LEU 17 - HA GLN 27 OK 14 56 - 24 - 483=6, 2.1/475=3...(8) QD1 LEU 17 - HA GLN 27 OK 12 55 - 22 - 2.1/483=4, 475=3...(8) HB2 LYS 84 - HA LEU 17 OK 10 100 - 11 - 3.0/446=2, 464/3.0=1, 3.8/446=1 QG2 VAL 102 - HA GLN 27 poor 9 56 - 16 - 483=3, 2.1/735=2, ~734=2...(7) QD1 LEU 12 - HA GLN 27 poor 9 56 - 16 - 225/2.9=2, ~233=2...(5) QG2 VAL 25 - HA GLN 27 poor 7 56 - 13 - ~8974=2, 225/2.9=2...(4) QG1 VAL 103 - HA LEU 17 lone 6 81 - 8 - 2.1/444=1 QG2 VAL 25 - HA LEU 17 lone 4 100 - 4 - QD1 LEU 51 - HA LEU 17 lone 4 97 - 4 - QD1 LEU 51 - HA GLN 27 lone 3 51 - 6 - HD2 LYS 98 - HA LEU 17 lone 2 87 - 3 - QD1 LEU 109 - HA LEU 17 lone 2 100 - 2 - QG1 VAL 6 - HA LEU 17 lone 2 100 - 2 - QG2 VAL 6 - HA LEU 17 lone 2 100 - 2 - HG LEU 15 - HA GLN 27 lone 2 56 - 4 - QG1 VAL 6 - HA GLN 27 lone 2 56 - 3 - QG2 VAL 6 - HA GLN 27 lone 2 55 - 3 - QD1 LEU 109 - HA GLN 27 lone 2 56 - 3 - QG2 ILE 23 - HA LEU 17 lone 1 57 - 2 - HD2 LYS 98 - HA GLN 27 lone 1 43 - 2 - QG1 VAL 103 - HA GLN 27 lone 1 39 - 2 - HB2 LYS 84 - HA GLN 27 lone 1 55 - 2 - QG2 ILE 23 - HA GLN 27 lone 1 26 - 2 - Peak 449 from cnoeabs.peaks (8.40, 5.05, 52.91 ppm; 6.00 A): 1 out of 10 assignments used, quality = 1.00: * H ASP 18 + HA LEU 17 OK 100 100 - 100 - 3.6=100 H ASP 53 - HA LEU 17 OK 29 96 - 30 - 465/3.0=6, 473/4.3=5...(8) H ALA 73 - HA LEU 17 OK 27 92 - 30 - 465/3.0=7, 489/4.0=5...(7) H VAL 103 - HA LEU 17 OK 26 82 - 32 - 465/3.0=6, 7288/3.0=4...(9) H ASP 18 - HA GLN 27 OK 24 56 - 43 - 4.6/459=7, 6192=6...(11) H TRP 48 - HA LEU 17 OK 19 98 - 19 - 465/3.0=4, 473/4.3=3...(6) H ALA 73 - HA GLN 27 poor 7 47 - 14 - 9894/5.8=3, 7028/3.0=2...(4) H VAL 103 - HA GLN 27 poor 4 40 - 11 - 4.5/735=4, 4.3/483=3 H ASP 53 - HA GLN 27 lone 4 50 - 8 - H TRP 48 - HA GLN 27 lone 3 52 - 5 - Peak 451 from cnoeabs.peaks (5.05, 1.86, 42.84 ppm; 4.08 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 17 + HB2 LEU 17 OK 100 100 - 100 - 3.0=100 HA LEU 17 + HB3 LEU 12 OK 45 89 - 52 - 10302/3.0=8, 444=8...(21) HA GLN 27 - HB2 LEU 17 OK 32 84 - 38 - 459/1.8=6, 483/3.1=5...(14) HA PHE 40 - HB2 LEU 17 OK 23 85 - 27 - 459/1.8=5, 483/3.1=4...(11) HA PRO 35 - HB2 LEU 17 OK 22 100 - 22 - 459/1.8=4, 483/3.1=3...(8) HA GLN 27 - HB3 LEU 12 OK 21 68 - 31 - ~201=4, 2.9/209=3...(10) HA PRO 35 - HB3 LEU 12 lone 5 87 - 5 - 10941/11278=1 HA PHE 40 - HB3 LEU 12 lone 3 70 - 4 - Peak 452 from cnoeabs.peaks (1.86, 1.86, 42.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 17 + HB2 LEU 17 OK 100 100 - 100 HB3 LEU 12 + HB3 LEU 12 OK 88 88 - 100 Peak 453 from cnoeabs.peaks (2.36, 1.86, 42.84 ppm; 3.76 A): 3 out of 22 assignments used, quality = 1.00: * HB3 LEU 17 + HB2 LEU 17 OK 100 100 - 100 - 1.8=100 HB3 LEU 17 + HB3 LEU 12 OK 49 89 - 55 - 460=10, 3.0/444=5...(21) HB2 PHE 41 + HB2 LEU 17 OK 46 91 - 51 - ~9228=5, ~9229=4...(21) HG2 GLU 56 - HB2 LEU 17 OK 22 90 - 24 - ~1737=3, ~1723=2...(12) HB2 GLU 101 - HB2 LEU 17 OK 20 99 - 20 - 477/3.1=2, 485/3.1=2...(6) HG2 GLU 54 - HB2 LEU 17 OK 17 96 - 18 - 8346/3.1=2, 8346/3.1=2...(6) HB2 GLN 81 - HB2 LEU 17 OK 16 100 - 16 - ~10597=2, 4.6/8115=2...(8) HB2 PRO 100 - HB2 LEU 17 OK 14 100 - 14 - 485/3.1=1, ~2797=1...(4) HB2 GLU 101 - HB3 LEU 12 OK 13 87 - 15 - 4.0/216=2, 10205/3.1=1...(4) HG2 GLU 75 - HB3 LEU 12 OK 11 85 - 13 - 5.0/7079=2, ~8776=2...(5) HB3 ASP 26 - HB2 LEU 17 OK 11 63 - 17 - 3.0/11278=2, ~8549=2...(5) HG2 GLU 54 - HB3 LEU 12 poor 9 81 - 11 - 8346/3.1=1, ~8344=1 HG2 GLU 75 - HB2 LEU 17 lone 8 99 - 8 - HB3 ASP 26 - HB3 LEU 12 poor 8 50 - 15 - 3.0/11278=3, 4.4/209=2...(6) HG3 GLN 19 - HB2 LEU 17 lone 7 75 - 10 - 5.0/8115=3 HB2 PRO 100 - HB3 LEU 12 lone 6 87 - 7 - 2811/4.5=2, 3.9/216=2 HB2 GLN 81 - HB3 LEU 12 lone 6 88 - 7 - ~8776=1 HG2 GLN 50 - HB2 LEU 17 lone 4 81 - 5 - HG2 GLU 56 - HB3 LEU 12 lone 3 74 - 4 - HG3 GLN 19 - HB3 LEU 12 lone 2 60 - 4 - 5.0/8115=1 HB2 PHE 41 - HB3 LEU 12 lone 2 75 - 2 - HG2 GLN 50 - HB3 LEU 12 lone 1 65 - 2 - Peak 454 from cnoeabs.peaks (1.38, 1.86, 42.84 ppm; 4.30 A): 2 out of 22 assignments used, quality = 1.00: * HG LEU 17 + HB2 LEU 17 OK 100 100 - 100 - 3.0=100 HG LEU 17 + HB3 LEU 12 OK 53 89 - 60 - 468=7, ~10212=7...(25) HB2 LYS 88 - HB3 LEU 12 OK 43 87 - 49 - 3406/1.8=6, 10077=5...(27) HG3 LYS 84 - HB2 LEU 17 OK 41 99 - 41 - 462/1.8=5, 486/3.1=4...(22) HG13 ILE 11 - HB2 LEU 17 OK 39 59 - 66 - 3.2/8055=11, 2.1/10311=9...(28) HD3 LYS 84 - HB2 LEU 17 OK 37 98 - 38 - 462/1.8=4, 486/3.1=4...(17) HG3 LYS 84 - HB3 LEU 12 OK 37 87 - 42 - ~235=2, ~205=2...(26) HB3 LYS 52 - HB2 LEU 17 OK 34 98 - 35 - 462/1.8=4, 486/3.1=3...(14) HB3 LYS 52 - HB3 LEU 12 OK 30 84 - 36 - ~8768=5, 1524/1.8=3...(15) HD3 LYS 84 - HB3 LEU 12 OK 27 84 - 32 - ~235=2, 1.8/211=2...(15) HG13 ILE 11 - HB3 LEU 12 OK 27 47 - 58 - 3.2/8055=12, 2.1/10311=8...(21) QB ALA 64 - HB2 LEU 17 OK 20 99 - 20 - 462/1.8=3, 486/3.1=2...(10) HB2 LYS 88 - HB2 LEU 17 OK 20 99 - 19 - 10077=2, 462/1.8=2...(7) HG LEU 83 - HB3 LEU 12 OK 17 59 - 28 - ~207=5, 2.1/215=4...(12) QB ALA 64 - HB3 LEU 12 OK 15 87 - 17 - 1999/4.5=2, ~208=2...(7) HD3 LYS 58 - HB2 LEU 17 poor 10 90 - 10 - 462/1.8=1 HG LEU 83 - HB2 LEU 17 lone 6 73 - 8 - HG3 LYS 31 - HB2 LEU 17 lone 6 98 - 6 - HD3 LYS 58 - HB3 LEU 12 lone 6 74 - 7 - HG3 LYS 31 - HB3 LEU 12 lone 4 84 - 4 - QB ALA 3 - HB2 LEU 17 lone 2 100 - 2 - QB ALA 3 - HB3 LEU 12 lone 1 88 - 1 - Peak 455 from cnoeabs.peaks (0.84, 1.86, 42.84 ppm; 3.00 A): 3 out of 32 assignments used, quality = 1.00: QD2 LEU 17 + HB2 LEU 17 OK 91 100 - 92 - 3.1=88, 483/3.0=10...(9) * QD1 LEU 17 + HB2 LEU 17 OK 91 100 - 91 - 3.1=88, 475/3.0=8...(9) QD1 LEU 12 + HB3 LEU 12 OK 79 86 - 92 - 3.1=90, 227/1.8=7...(6) QG2 VAL 102 - HB3 LEU 12 OK 44 88 - 50 - 10212/3.1=12, ~8526=7...(18) QG2 ILE 11 - HB2 LEU 17 OK 42 96 - 44 - 8055=10, 11205/1.8=5...(17) QG2 ILE 11 - HB3 LEU 12 OK 39 82 - 48 - 8055=11, 168/3.9=8...(15) QD2 LEU 17 - HB3 LEU 12 OK 36 87 - 42 - 10212/3.1=7, 10213/1.8=5...(16) QD1 LEU 17 - HB3 LEU 12 OK 34 89 - 39 - 476=4, 3.1/460=3...(17) QD1 LEU 12 - HB2 LEU 17 OK 34 99 - 35 - 2.1/236=4, 228=4...(13) HG LEU 15 - HB2 LEU 17 OK 30 100 - 30 - ~10210=4, 476=4...(12) QG2 VAL 25 - HB3 LEU 12 OK 28 85 - 33 - ~10292=4, 231/3.1=3...(14) HB2 LYS 84 - HB3 LEU 12 OK 24 88 - 27 - 206/1.8=2, 238/3.1=2...(9) QD1 LEU 109 - HB3 LEU 12 OK 22 88 - 25 - 3039/3.0=2, 206/1.8=2...(9) QG2 VAL 102 - HB2 LEU 17 OK 20 100 - 20 - 2.1/10208=2, 483/3.0=2...(8) HB2 LYS 84 - HB2 LEU 17 OK 18 100 - 18 - 463/1.8=2, ~462=1, 3.0/454=1 HD2 LYS 98 - HB3 LEU 12 OK 14 60 - 23 - ~8769=2, ~8768=2...(7) QG1 VAL 103 - HB3 LEU 12 OK 12 54 - 23 - 2.1/2912=3, ~10839=3...(9) QD1 LEU 51 - HB3 LEU 12 OK 12 75 - 16 - 231/3.1=2, ~8768=2...(4) QG2 ILE 23 - HB3 LEU 12 poor 10 57 - 17 - ~8930=3, 3.3/10311=2...(6) QG1 VAL 103 - HB2 LEU 17 poor 8 68 - 12 - 3.2/2897=2, 3.9/7288=1...(4) HG LEU 15 - HB3 LEU 12 lone 6 88 - 7 - QD1 LEU 51 - HB2 LEU 17 lone 6 91 - 6 - QG2 VAL 25 - HB2 LEU 17 lone 6 99 - 6 - QG2 VAL 6 - HB3 LEU 12 lone 5 88 - 5 - QG1 VAL 6 - HB3 LEU 12 lone 5 87 - 5 - HD2 LYS 98 - HB2 LEU 17 lone 4 75 - 5 - QD1 LEU 109 - HB2 LEU 17 lone 4 100 - 4 - QG1 VAL 6 - HB2 LEU 17 lone 3 100 - 2 - QG2 VAL 6 - HB2 LEU 17 lone 3 100 - 2 - QG2 ILE 23 - HB2 LEU 17 lone 2 71 - 3 - QD1 ILE 67 - HB2 LEU 17 lone 2 68 - 3 - QD1 ILE 67 - HB3 LEU 12 lone 2 54 - 4 - 8441/4.5=1 Peak 456 from cnoeabs.peaks (0.84, 1.86, 42.84 ppm; 3.00 A): 3 out of 30 assignments used, quality = 1.00: * QD2 LEU 17 + HB2 LEU 17 OK 92 100 - 92 - 3.1=88, 483/3.0=10...(9) QD1 LEU 17 + HB2 LEU 17 OK 91 100 - 91 - 3.1=88, 475/3.0=8...(9) QD1 LEU 12 + HB3 LEU 12 OK 81 88 - 92 - 3.1=90, 227/1.8=7...(6) QG2 VAL 102 - HB3 LEU 12 OK 44 88 - 50 - 10212/3.1=12, ~8526=7...(18) QG2 ILE 11 - HB2 LEU 17 OK 43 99 - 44 - 8055=10, 11205/1.8=5...(17) QG2 ILE 11 - HB3 LEU 12 OK 42 87 - 48 - 8055=11, 168/3.9=8...(15) QD2 LEU 17 - HB3 LEU 12 OK 37 89 - 42 - 10212/3.1=7, 10213/1.8=5...(16) QD1 LEU 12 - HB2 LEU 17 OK 35 100 - 35 - 2.1/236=4, 228=4...(13) QD1 LEU 17 - HB3 LEU 12 OK 34 87 - 39 - 476=4, 3.1/460=3...(17) HG LEU 15 - HB2 LEU 17 OK 30 100 - 30 - ~10210=4, 476=4...(12) QG2 VAL 25 - HB3 LEU 12 OK 29 88 - 33 - ~10292=4, 231/3.1=4...(14) HB2 LYS 84 - HB3 LEU 12 OK 24 88 - 27 - 206/1.8=2, 238/3.1=2...(9) QD1 LEU 109 - HB3 LEU 12 OK 22 88 - 25 - 3039/3.0=2, 206/1.8=2...(9) QG2 VAL 102 - HB2 LEU 17 OK 20 100 - 20 - 2.1/10208=2, 483/3.0=2...(8) HB2 LYS 84 - HB2 LEU 17 OK 18 100 - 18 - 464/1.8=1, ~462=1, 3.0/454=1 HD2 LYS 98 - HB3 LEU 12 OK 17 71 - 24 - ~8769=2, ~8768=2...(7) QG1 VAL 103 - HB3 LEU 12 OK 16 65 - 24 - 2907=3, 2.1/2912=3...(9) QD1 LEU 51 - HB3 LEU 12 OK 13 83 - 16 - 231/3.1=2, ~8768=2...(4) QG1 VAL 103 - HB2 LEU 17 poor 10 81 - 12 - 3.2/2897=2, 3.9/7288=1...(4) QG2 ILE 23 - HB3 LEU 12 poor 7 45 - 16 - ~8930=3, 3.3/10311=2...(6) QD1 LEU 51 - HB2 LEU 17 lone 6 97 - 7 - HG LEU 15 - HB3 LEU 12 lone 6 88 - 7 - QG2 VAL 25 - HB2 LEU 17 lone 6 100 - 6 - HD2 LYS 98 - HB2 LEU 17 lone 5 87 - 5 - QG1 VAL 6 - HB3 LEU 12 lone 5 89 - 5 - QG2 VAL 6 - HB3 LEU 12 lone 5 88 - 5 - QD1 LEU 109 - HB2 LEU 17 lone 4 100 - 4 - QG1 VAL 6 - HB2 LEU 17 lone 3 100 - 3 - QG2 VAL 6 - HB2 LEU 17 lone 3 100 - 3 - QG2 ILE 23 - HB2 LEU 17 lone 2 57 - 3 - Peak 457 from cnoeabs.peaks (8.40, 1.86, 42.84 ppm; 4.66 A): 2 out of 10 assignments used, quality = 1.00: * H ASP 18 + HB2 LEU 17 OK 100 100 - 100 - 4.6=100 H ALA 73 + HB3 LEU 12 OK 53 77 - 70 - 8488/3.1=17, 3.0/2326=10...(20) H ASP 18 - HB3 LEU 12 OK 32 89 - 37 - 3.6/451=6, 4.6/460=6...(11) H ALA 73 - HB2 LEU 17 OK 29 92 - 31 - 465/1.8=5, 489/3.1=4...(12) H VAL 103 - HB3 LEU 12 OK 29 67 - 43 - 8080/3.1=8, 4.3/10208=7...(10) H VAL 103 - HB2 LEU 17 OK 27 82 - 33 - 7288=5, 465/1.8=4...(12) H ASP 53 - HB2 LEU 17 OK 24 96 - 25 - 465/1.8=4, 473/3.0=4...(9) H ASP 53 - HB3 LEU 12 OK 16 81 - 19 - 6667/1.8=2, 8080/3.1=2...(8) H TRP 48 - HB2 LEU 17 OK 15 98 - 15 - 465/1.8=3, 473/3.0=2...(6) H TRP 48 - HB3 LEU 12 poor 10 84 - 12 - 9313/3.1=2, 8081/3.1=2...(4) Peak 459 from cnoeabs.peaks (5.05, 2.36, 42.84 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 17 + HB3 LEU 17 OK 100 100 - 100 - 3.0=100 HA GLN 27 - HB3 LEU 17 OK 34 84 - 41 - 451/1.8=5, 483/3.1=5...(14) HA PHE 40 - HB3 LEU 17 OK 30 85 - 35 - 483/3.1=4, 3.6/6501=4...(16) HA PRO 35 - HB3 LEU 17 OK 24 100 - 24 - 451/1.8=4, 483/3.1=3...(8) Peak 460 from cnoeabs.peaks (1.86, 2.36, 42.84 ppm; 3.80 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LEU 17 + HB3 LEU 17 OK 100 100 - 100 - 1.8=100 HB3 LEU 12 + HB3 LEU 17 OK 55 100 - 55 - 453=7, 444/3.0=5, ~204=5...(21) HB3 GLU 56 - HB3 LEU 17 OK 26 84 - 32 - 1723=5, 1.8/1715=4...(16) HB VAL 76 - HB3 LEU 17 OK 21 98 - 22 - ~10211=3, 9953/3.1=2...(9) HB VAL 103 - HB3 LEU 17 OK 19 99 - 20 - ~10840=2, 4.0/465=2...(12) HG3 GLU 56 - HB3 LEU 17 OK 17 63 - 27 - 3.0/1723=4, 3.0/1715=3...(10) HB3 ARG 44 - HB3 LEU 17 lone 8 84 - 9 - 1.8/10896=1 HB3 GLN 86 - HB3 LEU 17 lone 6 82 - 7 - HB3 GLN 96 - HB3 LEU 17 lone 6 97 - 6 - HB2 GLN 89 - HB3 LEU 17 lone 5 100 - 4 - HB3 GLU 110 - HB3 LEU 17 lone 4 77 - 6 - HB2 GLU 110 - HB3 LEU 17 lone 4 73 - 5 - Peak 461 from cnoeabs.peaks (2.36, 2.36, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 17 + HB3 LEU 17 OK 100 100 - 100 Peak 462 from cnoeabs.peaks (1.38, 2.36, 42.84 ppm; 4.28 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 17 + HB3 LEU 17 OK 100 100 - 100 - 3.0=100 HG3 LYS 84 - HB3 LEU 17 OK 38 99 - 38 - 486/3.1=4, 446/3.0=3...(19) HG13 ILE 11 - HB3 LEU 17 OK 37 59 - 63 - ~8055=7, 1.8/8051=6...(30) HD3 LYS 84 - HB3 LEU 17 OK 34 98 - 35 - 486/3.1=4, 6186/4.0=2...(16) HB3 LYS 52 - HB3 LEU 17 OK 32 98 - 33 - 486/3.1=3, 1527/4.6=3...(13) QB ALA 64 - HB3 LEU 17 OK 19 99 - 19 - 486/3.1=2, 8407/3.1=2...(10) HB2 LYS 88 - HB3 LEU 17 OK 14 99 - 14 - 10077/1.8=2, 486/3.1=1...(6) HD3 LYS 58 - HB3 LEU 17 lone 9 90 - 9 - HG LEU 83 - HB3 LEU 17 lone 6 73 - 8 - HG3 LYS 31 - HB3 LEU 17 lone 5 98 - 5 - QB ALA 3 - HB3 LEU 17 lone 2 100 - 2 - Peak 463 from cnoeabs.peaks (0.84, 2.36, 42.84 ppm; 3.48 A): 3 out of 16 assignments used, quality = 1.00: * QD1 LEU 17 + HB3 LEU 17 OK 100 100 - 100 - 3.1=100 QD2 LEU 17 + HB3 LEU 17 OK 100 100 - 100 - 3.1=100 QG2 ILE 11 + HB3 LEU 17 OK 51 96 - 54 - 8055/1.8=10, 11205=8...(19) HG LEU 15 - HB3 LEU 17 OK 42 100 - 42 - 477=6, ~10210=6...(21) QD1 LEU 12 - HB3 LEU 17 OK 40 99 - 41 - 3.1/460=5, ~215=5...(20) QG2 VAL 102 - HB3 LEU 17 OK 27 100 - 27 - 483/3.0=2, 485=2...(14) HB2 LYS 84 - HB3 LEU 17 OK 24 100 - 24 - 3.0/462=3, 3.8/462=2...(6) QG1 VAL 103 - HB3 LEU 17 OK 10 68 - 15 - 2.1/460=2, ~10840=2...(7) QD1 LEU 51 - HB3 LEU 17 lone 7 91 - 8 - ~10303=1 QG2 VAL 25 - HB3 LEU 17 lone 7 99 - 7 - HD2 LYS 98 - HB3 LEU 17 lone 5 75 - 7 - QD1 LEU 109 - HB3 LEU 17 lone 4 100 - 4 - QG1 VAL 6 - HB3 LEU 17 lone 3 100 - 3 - QG2 VAL 6 - HB3 LEU 17 lone 3 100 - 3 - QD1 ILE 67 - HB3 LEU 17 lone 3 68 - 4 - QG2 ILE 23 - HB3 LEU 17 lone 3 71 - 4 - Peak 464 from cnoeabs.peaks (0.84, 2.36, 42.84 ppm; 3.48 A): 3 out of 15 assignments used, quality = 1.00: * QD2 LEU 17 + HB3 LEU 17 OK 100 100 - 100 - 3.1=100 QD1 LEU 17 + HB3 LEU 17 OK 100 100 - 100 - 3.1=100 QG2 ILE 11 + HB3 LEU 17 OK 53 99 - 54 - 8055/1.8=11, 11205=8...(19) HG LEU 15 - HB3 LEU 17 OK 42 100 - 42 - 477=6, ~10210=6...(21) QD1 LEU 12 - HB3 LEU 17 OK 40 100 - 41 - 3.1/460=5, ~215=5...(20) QG2 VAL 102 - HB3 LEU 17 OK 27 100 - 27 - 483/3.0=2, 485=2...(14) HB2 LYS 84 - HB3 LEU 17 OK 24 100 - 24 - 3.0/462=3, 3.8/462=2...(5) QG1 VAL 103 - HB3 LEU 17 OK 13 81 - 16 - 2.1/460=2, ~10840=2...(7) QD1 LEU 51 - HB3 LEU 17 lone 8 97 - 8 - ~10303=1 QG2 VAL 25 - HB3 LEU 17 lone 7 100 - 7 - HD2 LYS 98 - HB3 LEU 17 lone 6 87 - 7 - QD1 LEU 109 - HB3 LEU 17 lone 4 100 - 4 - QG1 VAL 6 - HB3 LEU 17 lone 3 100 - 3 - QG2 VAL 6 - HB3 LEU 17 lone 3 100 - 3 - QG2 ILE 23 - HB3 LEU 17 lone 2 57 - 4 - Peak 465 from cnoeabs.peaks (8.40, 2.36, 42.84 ppm; 5.30 A): 1 out of 5 assignments used, quality = 1.00: * H ASP 18 + HB3 LEU 17 OK 100 100 - 100 - 4.6=100 H ALA 73 - HB3 LEU 17 OK 33 92 - 36 - 489/3.1=5, 473/3.0=4...(12) H ASP 53 - HB3 LEU 17 OK 28 96 - 29 - 473/3.0=5, 6192/3.0=4...(9) H VAL 103 - HB3 LEU 17 OK 27 82 - 33 - 3.5/8172=5, 7288/1.8=5...(12) H TRP 48 - HB3 LEU 17 OK 18 98 - 19 - 473/3.0=3, 481/3.1=2...(8) Peak 466 from cnoeabs.peaks (6.92, 1.38, 26.78 ppm; 4.22 A): 5 out of 16 assignments used, quality = 0.94: * H LEU 17 + HG LEU 17 OK 78 100 - 78 - 5.2=53, 3.0/467=14...(9) QD PHE 41 + HG LEU 17 OK 54 91 - 59 - 2.2/11145=9, 9228/4.3=8...(17) HZ PHE 99 + HG LEU 17 OK 22 99 - 22 - 482/2.1=3, 3.8/10299=3...(10) HZ3 TRP 48 + HG LEU 17 OK 13 95 - 14 - 2.4/10824=2, 482/2.1=2...(6) H LEU 17 + HG13 ILE 11 OK 11 49 - 22 - 3.0/467=3, 4.0/462=3...(10) HE22 GLN 19 - HG LEU 17 lone 7 97 - 7 - 482/2.1=1, 474/2.1=1 HE21 GLN 72 - HG LEU 17 lone 6 68 - 9 - ~9886=2, ~9870=1...(4) HD22 ASN 108 - HG LEU 17 lone 5 71 - 7 - ~10734=1, ~10735=1...(4) HZ3 TRP 48 - HG13 ILE 11 lone 3 43 - 8 - 5.9/9346=2, 6.4/11080=1 HD2 HIS 7 - HG LEU 17 lone 3 70 - 4 - 8683/2.1=1, 8683/2.1=1 QD PHE 41 - HG13 ILE 11 lone 2 40 - 6 - HE21 GLN 72 - HG13 ILE 11 lone 2 27 - 8 - ~9870=2, 9885/2.1=2, 9869/3.2=1 HZ PHE 99 - HG13 ILE 11 lone 2 47 - 4 - HE22 GLN 19 - HG13 ILE 11 lone 1 45 - 1 - HD22 ASN 108 - HG13 ILE 11 lone 1 29 - 2 - HD2 HIS 7 - HG13 ILE 11 lone 0 28 - 1 - Peak 467 from cnoeabs.peaks (5.05, 1.38, 26.78 ppm; 4.18 A): 1 out of 8 assignments used, quality = 0.98: * HA LEU 17 + HG LEU 17 OK 98 100 - 98 - 4.3=94, 483/2.1=22...(12) HA GLN 27 - HG LEU 17 OK 27 84 - 33 - 483/2.1=6, 459/3.0=5...(11) HA LEU 17 - HG13 ILE 11 OK 23 49 - 48 - 446=5, ~8055=4, ~10311=4...(21) HA PHE 40 - HG LEU 17 OK 21 85 - 25 - 483/2.1=5, 459/3.0=4...(9) HA PRO 35 - HG LEU 17 OK 17 100 - 17 - 459/3.0=4, 483/2.1=4...(5) HA GLN 27 - HG13 ILE 11 OK 16 35 - 45 - 8065/5.0=8, ~176=8...(11) HA PHE 40 - HG13 ILE 11 OK 12 36 - 32 - 3.0/9214=6, 3.0/9216=4...(11) HA PRO 35 - HG13 ILE 11 lone 4 48 - 9 - 8065/5.0=3 Peak 468 from cnoeabs.peaks (1.86, 1.38, 26.78 ppm; 4.36 A): 2 out of 24 assignments used, quality = 1.00: * HB2 LEU 17 + HG LEU 17 OK 100 100 - 100 - 3.0=100 HB3 LEU 12 + HG LEU 17 OK 59 100 - 60 - ~10212=7, 460/3.0=7...(25) HB2 LEU 17 - HG13 ILE 11 OK 32 49 - 66 - 8055/3.2=11, 10311/2.1=8...(30) HB VAL 76 - HG LEU 17 OK 28 98 - 29 - ~10211=6, 9953/2.1=4...(13) HB3 LEU 12 - HG13 ILE 11 OK 28 49 - 57 - 8055/3.2=12, 10311/2.1=7...(21) HB3 GLU 56 - HG LEU 17 OK 24 84 - 29 - 1723/3.0=4, ~1715=3...(14) HB VAL 103 - HG LEU 17 OK 21 99 - 21 - 460/3.0=3, 476/2.1=2...(10) HG3 GLU 56 - HG LEU 17 OK 16 63 - 25 - 1737/3.0=3, 1.8/469=2...(13) HB VAL 103 - HG13 ILE 11 OK 11 46 - 25 - 8055/3.2=4, 2.1/10720=4...(9) HB3 GLN 86 - HG LEU 17 lone 7 82 - 9 - HB3 ARG 44 - HG LEU 17 lone 7 84 - 8 - ~10896=2, 460/3.0=1 HB3 GLN 96 - HG LEU 17 lone 7 97 - 7 - HB2 GLN 89 - HG LEU 17 lone 6 100 - 6 - HB VAL 76 - HG13 ILE 11 poor 5 45 - 12 - 8055/3.2=3, 8759/2.9=2...(4) HB3 GLU 110 - HG LEU 17 lone 5 77 - 6 - HB2 GLU 110 - HG LEU 17 lone 4 73 - 6 - HB2 GLN 89 - HG13 ILE 11 lone 4 49 - 8 - 4.7/10823=3 HB3 GLN 96 - HG13 ILE 11 lone 3 45 - 7 - 8055/3.2=1, 8759/2.9=1 HB3 GLU 56 - HG13 ILE 11 lone 3 35 - 8 - 8055/3.2=1 HB3 ARG 44 - HG13 ILE 11 lone 3 35 - 8 - 8759/2.9=1 HB3 GLN 86 - HG13 ILE 11 lone 2 34 - 6 - 8055/3.2=1 HG3 GLU 56 - HG13 ILE 11 lone 2 25 - 7 - ~9516=1 HB2 GLU 110 - HG13 ILE 11 lone 2 30 - 6 - HB3 GLU 110 - HG13 ILE 11 lone 2 31 - 5 - 8055/3.2=1 Peak 469 from cnoeabs.peaks (2.36, 1.38, 26.78 ppm; 4.03 A): 2 out of 22 assignments used, quality = 1.00: * HB3 LEU 17 + HG LEU 17 OK 100 100 - 100 - 3.0=100 HB2 PHE 41 + HG LEU 17 OK 50 91 - 55 - 2.5/466=8, 4.4/11145=6...(19) HB3 LEU 17 - HG13 ILE 11 OK 28 49 - 58 - ~8055=6, ~10311=5, 462=5...(28) HB2 GLU 101 - HG LEU 17 OK 21 99 - 21 - 485/2.1=3, 477/2.1=3...(7) HG2 GLU 56 - HG LEU 17 OK 20 90 - 22 - ~1737=2, 1729/3.0=2...(11) HG2 GLU 54 - HG LEU 17 OK 19 96 - 20 - 8346/2.1=3, 8346/2.1=3...(8) HB3 ASP 26 - HG13 ILE 11 OK 19 25 - 77 - ~10286=9, 8051/1.8=8...(27) HB2 GLN 81 - HG LEU 17 OK 19 100 - 19 - 4.6/11145=3, 4.6/10299=2...(9) HG2 GLU 54 - HG13 ILE 11 OK 14 43 - 33 - 9467/3.8=4, 8346/3.2=4...(13) HG2 GLN 50 - HG13 ILE 11 OK 13 33 - 38 - 1424/1.8=8, ~1433=7...(14) HB2 GLU 101 - HG13 ILE 11 OK 11 47 - 24 - 11205/3.2=3, 8051/1.8=3...(11) HB2 PRO 100 - HG LEU 17 OK 11 100 - 11 - 485/2.1=1, 477/2.1=1, 453/3.0=1 HG2 GLU 75 - HG LEU 17 lone 7 99 - 7 - 8346/2.1=1 HB3 ASP 26 - HG LEU 17 poor 7 63 - 12 - ~11278=2, ~8993=1...(5) HG3 GLN 19 - HG LEU 17 lone 6 75 - 8 - 5.0/10299=2 HG2 GLN 50 - HG LEU 17 lone 4 81 - 4 - HB2 GLN 81 - HG13 ILE 11 lone 3 48 - 6 - HG2 GLU 75 - HG13 ILE 11 lone 3 46 - 6 - HB2 PRO 100 - HG13 ILE 11 lone 2 48 - 5 - HG2 GLU 56 - HG13 ILE 11 lone 2 39 - 6 - 9516/2.1=1 HB2 PHE 41 - HG13 ILE 11 lone 1 40 - 4 - HG3 GLN 19 - HG13 ILE 11 lone 0 30 - 2 - Peak 470 from cnoeabs.peaks (1.38, 1.38, 26.78 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HG LEU 17 + HG LEU 17 OK 100 100 - 100 HG13 ILE 11 - HG13 ILE 11 OK 23 23 - 100 Peak 471 from cnoeabs.peaks (0.84, 1.38, 26.78 ppm; 2.91 A): 2 out of 32 assignments used, quality = 1.00: * QD1 LEU 17 + HG LEU 17 OK 100 100 - 100 - 2.1=100 QD2 LEU 17 + HG LEU 17 OK 100 100 - 100 - 2.1=100 QG2 ILE 11 - HG13 ILE 11 OK 39 44 - 89 - 3.2=77, 165/1.8=19...(19) HG LEU 15 - HG LEU 17 OK 33 100 - 33 - ~10210=5, 2.1/11251=4...(16) QG2 ILE 11 - HG LEU 17 OK 29 96 - 30 - 8055/3.0=5, 11205/3.0=3...(11) QD1 LEU 12 - HG LEU 17 OK 26 99 - 27 - ~10212=4, 228/3.0=2...(11) QD1 LEU 17 - HG13 ILE 11 OK 17 49 - 35 - 172/1.8=3, 156/2.9=3...(20) QD2 LEU 17 - HG13 ILE 11 OK 17 48 - 35 - 172/1.8=4, 486=3...(19) HB2 LYS 84 - HG LEU 17 OK 16 100 - 16 - 3.0/3210=1, 463/3.0=1, ~3229=1 QG2 VAL 102 - HG LEU 17 OK 16 100 - 16 - 486=2, ~2892=2...(8) QD1 LEU 12 - HG13 ILE 11 OK 13 47 - 28 - 172/1.8=3, 156/2.9=3...(13) QD1 LEU 109 - HG13 ILE 11 poor 6 48 - 13 - 3040/2.1=3, 172/1.8=2, 156/2.9=1 QG2 VAL 25 - HG13 ILE 11 poor 6 46 - 13 - 172/1.8=2, 2.1/8945=2...(7) QD1 LEU 51 - HG13 ILE 11 poor 6 40 - 15 - 172/1.8=2, ~8144=1...(5) QG1 VAL 103 - HG LEU 17 lone 6 68 - 8 - 2.1/10720=1 QD1 LEU 51 - HG LEU 17 lone 6 91 - 6 - ~10303=1 QG2 ILE 23 - HG13 ILE 11 poor 5 29 - 17 - ~644=2, ~645=1, ~617=1...(6) QG2 VAL 102 - HG13 ILE 11 lone 4 49 - 9 - 172/1.8=1 QG2 VAL 25 - HG LEU 17 lone 4 99 - 4 - HD2 LYS 98 - HG LEU 17 lone 4 75 - 5 - HB2 LYS 84 - HG13 ILE 11 lone 4 49 - 8 - ~11180=1 HG LEU 15 - HG13 ILE 11 lone 4 48 - 8 - QD1 ILE 67 - HG13 ILE 11 poor 4 27 - 13 - ~8766=2, 8431=1 QD1 ILE 67 - HG LEU 17 lone 3 68 - 4 - QD1 LEU 109 - HG LEU 17 lone 3 100 - 2 - QG1 VAL 103 - HG13 ILE 11 lone 3 27 - 10 - 2.1/10720=2, 172/1.8=1 QG2 ILE 23 - HG LEU 17 lone 2 71 - 3 - QG2 VAL 6 - HG LEU 17 lone 2 100 - 2 - QG1 VAL 6 - HG LEU 17 lone 2 100 - 2 - QG2 VAL 6 - HG13 ILE 11 lone 1 49 - 3 - QG1 VAL 6 - HG13 ILE 11 lone 1 48 - 3 - HD2 LYS 98 - HG13 ILE 11 lone 1 30 - 4 - Peak 472 from cnoeabs.peaks (0.84, 1.38, 26.78 ppm; 2.91 A): 2 out of 30 assignments used, quality = 1.00: * QD2 LEU 17 + HG LEU 17 OK 100 100 - 100 - 2.1=100 QD1 LEU 17 + HG LEU 17 OK 100 100 - 100 - 2.1=100 QG2 ILE 11 - HG13 ILE 11 OK 42 47 - 89 - 3.2=77, 165/1.8=20...(19) HG LEU 15 - HG LEU 17 OK 33 100 - 33 - ~10210=5, 2.1/11251=4...(16) QG2 ILE 11 - HG LEU 17 OK 30 99 - 30 - 8055/3.0=6, 11205/3.0=4...(11) QD1 LEU 12 - HG LEU 17 OK 26 100 - 27 - ~10212=4, 228/3.0=2...(11) QD2 LEU 17 - HG13 ILE 11 OK 17 49 - 36 - 172/1.8=4, 486=3...(19) QD1 LEU 17 - HG13 ILE 11 OK 17 48 - 35 - 172/1.8=4, 156/2.9=3...(20) HB2 LYS 84 - HG LEU 17 OK 16 100 - 16 - 3.0/3210=1, 464/3.0=1, ~3229=1 QG2 VAL 102 - HG LEU 17 OK 16 100 - 16 - 486=2, ~2892=2...(8) QD1 LEU 12 - HG13 ILE 11 OK 14 49 - 28 - 172/1.8=3, 156/2.9=3...(13) QG1 VAL 103 - HG LEU 17 lone 7 81 - 9 - 2.1/10720=1 QD1 LEU 51 - HG13 ILE 11 poor 7 45 - 15 - 172/1.8=2, 188/2.1=2...(5) QG2 VAL 25 - HG13 ILE 11 poor 7 49 - 14 - 172/1.8=2, 2.1/8945=2...(7) QD1 LEU 109 - HG13 ILE 11 poor 6 49 - 13 - 3040/2.1=3, 172/1.8=2, 156/2.9=1 QD1 LEU 51 - HG LEU 17 lone 6 97 - 6 - ~10303=1 HD2 LYS 98 - HG LEU 17 lone 5 87 - 5 - QG2 VAL 102 - HG13 ILE 11 lone 4 49 - 9 - 172/1.8=1 QG2 VAL 25 - HG LEU 17 lone 4 100 - 4 - HB2 LYS 84 - HG13 ILE 11 lone 4 48 - 8 - ~11180=1 HG LEU 15 - HG13 ILE 11 lone 4 49 - 8 - 172/1.8=1 QG2 ILE 23 - HG13 ILE 11 poor 4 22 - 16 - ~644=2, ~645=1, ~617=1...(6) QG1 VAL 103 - HG13 ILE 11 poor 3 33 - 10 - 2.1/10720=2, 172/1.8=1 QD1 LEU 109 - HG LEU 17 lone 3 100 - 2 - QG1 VAL 6 - HG LEU 17 lone 2 100 - 2 - QG2 VAL 6 - HG LEU 17 lone 2 100 - 2 - QG2 ILE 23 - HG LEU 17 lone 2 57 - 3 - HD2 LYS 98 - HG13 ILE 11 lone 1 37 - 4 - QG1 VAL 6 - HG13 ILE 11 lone 1 49 - 3 - QG2 VAL 6 - HG13 ILE 11 lone 1 48 - 3 - Peak 473 from cnoeabs.peaks (8.40, 1.38, 26.78 ppm; 5.52 A): 9 out of 10 assignments used, quality = 0.95: * H ASP 18 + HG LEU 17 OK 56 100 - 56 - 3.6/467=19, 489/2.1=14...(8) H ASP 53 + HG LEU 17 OK 34 96 - 35 - 465/3.0=5, 4.7/11251=4...(12) H ALA 73 + HG LEU 17 OK 33 92 - 36 - 465/3.0=6, 489/2.1=5...(11) H VAL 103 + HG LEU 17 OK 25 82 - 30 - 465/3.0=5, 7288/3.0=4...(11) H ASP 18 + HG13 ILE 11 OK 21 49 - 44 - 8744/2.1=6, 3.6/467=4...(15) H TRP 48 + HG LEU 17 OK 20 98 - 21 - 465/3.0=3, 481/2.1=3...(7) H TRP 48 + HG13 ILE 11 OK 19 45 - 42 - 8744/2.1=8, ~8058=8...(10) H ALA 73 + HG13 ILE 11 OK 18 40 - 44 - 8744/2.1=7, 8736/3.2=6...(13) H ASP 53 + HG13 ILE 11 OK 12 43 - 28 - 8744/2.1=4, 3.6/1493=3...(10) H VAL 103 - HG13 ILE 11 poor 6 34 - 18 - 3.9/10720=4, 8736/3.2=3...(6) Peak 474 from cnoeabs.peaks (6.92, 0.84, 25.77 ppm; 3.57 A): 6 out of 16 assignments used, quality = 0.95: * H LEU 17 + QD1 LEU 17 OK 70 100 - 70 - 4.8=42, 3.0/475=11...(13) QD PHE 41 + QD1 LEU 17 OK 46 91 - 51 - 466/2.1=7, 2.2/11146=6...(18) QD PHE 41 + HG LEU 15 OK 37 90 - 42 - 2.2/11146=7, 9231/2.1=6...(13) H LEU 17 + HG LEU 15 OK 24 100 - 24 - 8823/2.1=5, 8102/2.1=4...(9) HZ PHE 99 + QD1 LEU 17 OK 19 99 - 20 - 466/2.1=3, 482/2.1=2...(10) HZ3 TRP 48 + HG LEU 15 OK 13 94 - 14 - 8823/2.1=2, 8102/2.1=2...(6) HZ3 TRP 48 - QD1 LEU 17 lone 10 95 - 10 - 466/2.1=2, 482/2.1=1 HZ PHE 99 - HG LEU 15 lone 9 98 - 9 - 8823/2.1=2, 8102/2.1=1 HE21 GLN 72 - QD1 LEU 17 poor 8 68 - 12 - 3.5/9868=1, 1.7/9886=1...(4) HE22 GLN 19 - QD1 LEU 17 lone 7 97 - 7 - HD22 ASN 108 - QD1 LEU 17 lone 6 71 - 9 - 3.5/10734=2, 3.5/10735=1 HD2 HIS 7 - QD1 LEU 17 lone 5 70 - 7 - 4.0/8681=1, 4.0/8679=1 HE21 GLN 72 - HG LEU 15 lone 3 67 - 4 - HD22 ASN 108 - HG LEU 15 lone 2 70 - 3 - HE22 GLN 19 - HG LEU 15 lone 2 96 - 2 - HD2 HIS 7 - HG LEU 15 lone 2 69 - 3 - Peak 475 from cnoeabs.peaks (5.05, 0.84, 25.77 ppm; 3.96 A): 1 out of 8 assignments used, quality = 0.99: * HA LEU 17 + QD1 LEU 17 OK 99 100 - 99 - 4.0=97, 483/2.1=21...(14) HA GLN 27 - QD1 LEU 17 OK 27 84 - 32 - 483/2.1=5, 459/3.1=4...(11) HA LEU 17 - HG LEU 15 OK 24 100 - 24 - 3.0/476=4, 3.0/477=4...(9) HA PHE 40 - QD1 LEU 17 OK 23 85 - 27 - 483/2.1=4, 459/3.1=4...(12) HA PRO 35 - QD1 LEU 17 OK 18 100 - 18 - 483/2.1=3, 459/3.1=3...(6) HA PHE 40 - HG LEU 15 OK 11 84 - 13 - ~8280=5, 3.0/9210=2, ~8281=2 HA PRO 35 - HG LEU 15 lone 5 99 - 5 - 4.8/389=3 HA GLN 27 - HG LEU 15 lone 5 83 - 6 - ~411=1 Peak 476 from cnoeabs.peaks (1.86, 0.84, 25.77 ppm; 3.61 A): 2 out of 24 assignments used, quality = 1.00: * HB2 LEU 17 + QD1 LEU 17 OK 100 100 - 100 - 3.1=100 HB3 LEU 12 + QD1 LEU 17 OK 52 100 - 52 - 460/3.1=5, ~10212=5...(23) HB2 LEU 17 - HG LEU 15 OK 42 100 - 42 - ~10210=6, 1.8/477=4...(21) HB VAL 76 - QD1 LEU 17 OK 25 98 - 26 - ~10211=4, 9953=3...(11) HB VAL 103 - QD1 LEU 17 OK 17 99 - 17 - 460/3.1=2, ~10720=2...(8) HB3 GLU 56 - QD1 LEU 17 OK 17 84 - 20 - 1723/3.1=3, ~1715=2...(7) HB VAL 76 - HG LEU 15 OK 14 97 - 14 - 2.1/390=2, 9953=2...(5) HG3 GLU 56 - QD1 LEU 17 OK 11 63 - 17 - 1737/3.1=2, 1.8/477=2...(8) HB3 LEU 12 - HG LEU 15 OK 10 100 - 10 - HB3 GLU 56 - HG LEU 15 lone 6 83 - 8 - ~9517=2, ~9520=2 HB3 GLN 96 - QD1 LEU 17 lone 5 97 - 5 - HB3 GLN 86 - QD1 LEU 17 lone 5 82 - 6 - HG3 GLU 56 - HG LEU 15 lone 5 63 - 8 - ~9517=3, 9520/2.1=2, ~9515=1 HB3 ARG 44 - QD1 LEU 17 lone 5 84 - 5 - ~10896=1 HB2 GLN 89 - QD1 LEU 17 lone 4 100 - 4 - HB3 GLU 110 - QD1 LEU 17 lone 4 77 - 4 - HB2 GLU 110 - QD1 LEU 17 lone 3 73 - 4 - HB VAL 103 - HG LEU 15 lone 2 98 - 2 - HB3 GLN 96 - HG LEU 15 lone 2 96 - 2 - HB3 GLN 86 - HG LEU 15 lone 1 81 - 1 - HB2 GLN 89 - HG LEU 15 lone 1 100 - 1 - HB3 GLU 110 - HG LEU 15 lone 1 76 - 1 - HB2 GLU 110 - HG LEU 15 lone 1 72 - 1 - HB3 ARG 44 - HG LEU 15 lone 1 83 - 1 - Peak 477 from cnoeabs.peaks (2.36, 0.84, 25.77 ppm; 3.49 A): 1 out of 22 assignments used, quality = 1.00: * HB3 LEU 17 + QD1 LEU 17 OK 100 100 - 100 - 3.1=100 HB3 LEU 17 - HG LEU 15 OK 41 100 - 41 - ~10210=6, 463=5...(21) HB2 PHE 41 - QD1 LEU 17 OK 40 91 - 45 - 2.5/474=5, ~10712=4...(20) HB2 GLU 101 - QD1 LEU 17 OK 25 99 - 26 - 3.0/10204=3, 485/2.1=2...(11) HB2 PHE 41 - HG LEU 15 OK 25 90 - 28 - 2.5/474=4, ~9231=4...(10) HG2 GLU 54 - QD1 LEU 17 OK 21 96 - 22 - 1.8/8344=3, 8346=3...(8) HB2 GLN 81 - QD1 LEU 17 OK 18 100 - 19 - 3.0/11174=2, 4.6/11146=2...(9) HG2 GLU 56 - QD1 LEU 17 OK 15 90 - 16 - 1729/3.1=2, ~1737=2...(7) HB2 PRO 100 - QD1 LEU 17 OK 11 100 - 11 - 4.9/10204=2, 3.9/8525=1 HB3 ASP 26 - QD1 LEU 17 poor 9 63 - 14 - 3.0/8993=1, ~11278=1...(4) HG2 GLU 56 - HG LEU 15 lone 9 89 - 10 - 9517/2.1=3, ~9520=2, 9515/3.0=1 HG2 GLU 75 - QD1 LEU 17 lone 8 99 - 8 - HG3 GLN 19 - QD1 LEU 17 lone 6 75 - 8 - 5.0/8116=2 HG2 GLU 54 - HG LEU 15 lone 5 95 - 5 - HB2 GLU 101 - HG LEU 15 lone 4 99 - 4 - HG2 GLU 75 - HG LEU 15 lone 3 98 - 3 - HB2 GLN 81 - HG LEU 15 lone 3 99 - 3 - HG2 GLN 50 - QD1 LEU 17 lone 3 81 - 4 - HB3 ASP 26 - HG LEU 15 lone 2 63 - 4 - HB2 PRO 100 - HG LEU 15 lone 2 99 - 2 - HG2 GLN 50 - HG LEU 15 lone 1 80 - 2 - HG3 GLN 19 - HG LEU 15 lone 1 74 - 2 - Peak 478 from cnoeabs.peaks (1.38, 0.84, 25.77 ppm; 3.22 A): 2 out of 22 assignments used, quality = 1.00: * HG LEU 17 + QD1 LEU 17 OK 100 100 - 100 - 2.1=100 HB3 LYS 52 + HG LEU 15 OK 56 97 - 57 - 10431/2.1=6, 1.8/394=4...(36) HG LEU 17 - HG LEU 15 OK 40 100 - 41 - ~10210=7, 11251/2.1=6...(17) HG3 LYS 84 - QD1 LEU 17 OK 31 99 - 32 - 486/2.1=3, 3251=3...(13) HD3 LYS 84 - QD1 LEU 17 OK 28 98 - 29 - 486/2.1=3, 3251=2...(13) HG3 LYS 84 - HG LEU 15 OK 27 99 - 27 - 3251=2, 1.8/391=2...(13) HG13 ILE 11 - QD1 LEU 17 OK 26 59 - 44 - 1.8/172=4, 2.9/156=3...(22) HD3 LYS 84 - HG LEU 15 OK 25 97 - 26 - 3251=2, 1.8/391=2...(13) HB3 LYS 52 - QD1 LEU 17 OK 24 98 - 24 - 486/2.1=3, ~10303=2...(10) HD3 LYS 58 - HG LEU 15 OK 21 89 - 24 - 9551/2.1=7, ~9549=3...(8) QB ALA 64 - QD1 LEU 17 OK 15 99 - 15 - 486/2.1=2, 8407=1...(5) HB2 LYS 88 - QD1 LEU 17 lone 10 99 - 10 - 486/2.1=1 HB2 LYS 88 - HG LEU 15 lone 7 99 - 7 - HG13 ILE 11 - HG LEU 15 poor 6 58 - 11 - 1.8/172=1 HD3 LYS 58 - QD1 LEU 17 lone 6 90 - 6 - QB ALA 64 - HG LEU 15 lone 5 99 - 5 - HG LEU 83 - QD1 LEU 17 lone 4 73 - 5 - HG LEU 83 - HG LEU 15 lone 3 72 - 5 - HG3 LYS 31 - QD1 LEU 17 lone 3 98 - 3 - HG3 LYS 31 - HG LEU 15 lone 2 97 - 2 - QB ALA 3 - QD1 LEU 17 lone 1 100 - 1 - QB ALA 3 - HG LEU 15 lone 1 100 - 1 - Peak 479 from cnoeabs.peaks (0.84, 0.84, 25.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 17 + QD1 LEU 17 OK 100 100 - 100 HG LEU 15 + HG LEU 15 OK 99 99 - 100 Peak 480 from cnoeabs.peaks (0.84, 0.84, 25.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG LEU 15 + HG LEU 15 OK 100 100 - 100 QD1 LEU 17 + QD1 LEU 17 OK 100 100 - 100 Reference assignment not found: QD2 LEU 17 - QD1 LEU 17 Peak 481 from cnoeabs.peaks (8.40, 0.84, 25.77 ppm; 5.20 A): 1 out of 10 assignments used, quality = 1.00: * H ASP 18 + QD1 LEU 17 OK 100 100 - 100 - 4.9=100 H ALA 73 - QD1 LEU 17 OK 39 92 - 42 - 489/2.1=5, 465/3.1=5...(15) H ASP 53 - QD1 LEU 17 OK 29 96 - 30 - 473/2.1=5, 465/3.1=4...(11) H VAL 103 - QD1 LEU 17 OK 28 82 - 34 - 465/3.1=4, 7288/3.1=4...(14) H ASP 53 - HG LEU 15 OK 27 95 - 28 - 4.8/390=6, 4.7/394=5...(7) H ASP 18 - HG LEU 15 OK 25 100 - 26 - 3.6/475=4, 4.6/476=4...(8) H TRP 48 - QD1 LEU 17 OK 21 98 - 21 - 473/2.1=3, 465/3.1=3...(9) H ALA 73 - HG LEU 15 OK 19 91 - 20 - ~8830=2, 2.9/8492=2...(8) H TRP 48 - HG LEU 15 OK 11 97 - 11 - 8820/5.0=1, 3.0/9317=1, ~9320=1 H VAL 103 - HG LEU 15 lone 7 81 - 8 - 4.3/2887=1 Peak 482 from cnoeabs.peaks (6.92, 0.84, 22.53 ppm; 4.21 A): 2 out of 16 assignments used, quality = 0.95: * H LEU 17 + QD2 LEU 17 OK 89 100 - 89 - 4.8=68, 3.0/483=19...(13) QD PHE 41 + QD2 LEU 17 OK 57 91 - 63 - 466/2.1=9, 9228/4.0=8...(19) HZ PHE 99 - QD2 LEU 17 OK 27 99 - 28 - 466/2.1=4, 3.8/8844=3...(13) HZ PHE 99 - QG2 VAL 102 OK 18 81 - 22 - 3.8/8844=5, 5.8/10216=4...(7) H LEU 17 - QG2 VAL 102 OK 17 84 - 20 - 3.0/483=3, 6188=3...(7) HZ3 TRP 48 - QD2 LEU 17 OK 14 95 - 14 - 466/2.1=2, 474/2.1=2...(6) HE21 GLN 72 - QD2 LEU 17 OK 12 68 - 17 - 3.5/9868=2, 3.5/9867=2...(10) HE22 GLN 19 - QD2 LEU 17 OK 10 97 - 11 - 466/2.1=1, 474/2.1=1 HD22 ASN 108 - QD2 LEU 17 poor 9 71 - 13 - 3.5/10734=2, 4.5/10736=2...(6) HE21 GLN 72 - QG2 VAL 102 poor 8 50 - 16 - 3.5/9868=3, 5.4/9861=2...(8) QD PHE 41 - QG2 VAL 102 poor 8 71 - 11 - ~9007=2, 2.5/10712=1...(4) HD2 HIS 7 - QD2 LEU 17 poor 7 70 - 10 - 4.0/8681=2, 4.0/10216=2...(5) HD2 HIS 7 - QG2 VAL 102 poor 6 52 - 11 - 4.0/8681=3, 4.0/10216=3...(4) HE22 GLN 19 - QG2 VAL 102 lone 4 78 - 5 - HZ3 TRP 48 - QG2 VAL 102 lone 4 75 - 5 - HD22 ASN 108 - QG2 VAL 102 lone 2 53 - 3 - Peak 483 from cnoeabs.peaks (5.05, 0.84, 22.53 ppm; 3.27 A): 5 out of 8 assignments used, quality = 0.87: * HA LEU 17 + QD2 LEU 17 OK 75 100 - 75 - 4.0=54, 475/2.1=11...(14) HA GLN 27 + QD2 LEU 17 OK 20 84 - 24 - 475/2.1=3, 459/3.1=3...(8) HA PHE 40 + QD2 LEU 17 OK 16 85 - 19 - 475/2.1=3, 459/3.1=2...(7) HA LEU 17 + QG2 VAL 102 OK 13 84 - 16 - 447=2, 3.0/463=1...(7) HA PRO 35 + QD2 LEU 17 OK 12 100 - 12 - 459/3.1=2, 475/2.1=2...(6) HA GLN 27 - QG2 VAL 102 poor 10 64 - 16 - 735/2.1=2, ~734=2...(6) HA PRO 35 - QG2 VAL 102 lone 4 83 - 5 - 978/2.1=1 HA PHE 40 - QG2 VAL 102 lone 4 66 - 6 - ~8279=1 Peak 484 from cnoeabs.peaks (1.86, 0.84, 22.53 ppm; 3.42 A): 3 out of 24 assignments used, quality = 1.00: * HB2 LEU 17 + QD2 LEU 17 OK 100 100 - 100 - 3.1=100 HB3 LEU 12 + QD2 LEU 17 OK 49 100 - 49 - 3.1/10212=6, 476/2.1=5...(21) HB3 LEU 12 + QG2 VAL 102 OK 47 84 - 56 - 3.1/10212=11, ~8526=10...(20) HB VAL 76 - QG2 VAL 102 OK 35 79 - 44 - ~8505=13, 2.1/10211=12...(10) HB VAL 76 - QD2 LEU 17 OK 24 98 - 25 - 2.1/10211=5, 9953=2...(9) HB VAL 103 - QG2 VAL 102 OK 24 80 - 30 - 2900/4.3=11, ~10226=6...(8) HB2 LEU 17 - QG2 VAL 102 OK 21 84 - 25 - 10208/2.1=3, 3.0/483=2...(12) HB VAL 103 - QD2 LEU 17 OK 16 99 - 16 - 460/3.1=2, 476/2.1=2...(7) HB3 GLU 56 - QD2 LEU 17 OK 15 84 - 18 - 1723/3.1=3, ~1715=2...(5) HG3 GLU 56 - QD2 LEU 17 poor 10 63 - 16 - 1737/3.1=2, 1.8/485=1...(5) HB3 GLN 96 - QG2 VAL 102 poor 8 78 - 10 - 2656/2.1=1, 10208/2.1=1 HB3 GLN 86 - QD2 LEU 17 lone 5 82 - 6 - HB3 GLN 96 - QD2 LEU 17 lone 5 97 - 5 - HB2 GLU 110 - QG2 VAL 102 lone 5 55 - 8 - HB3 GLU 110 - QG2 VAL 102 lone 5 58 - 8 - HB3 ARG 44 - QD2 LEU 17 lone 4 84 - 5 - HB2 GLN 89 - QD2 LEU 17 lone 4 100 - 4 - HB3 GLU 110 - QD2 LEU 17 lone 3 77 - 4 - HB2 GLU 110 - QD2 LEU 17 lone 3 73 - 4 - HB2 GLN 89 - QG2 VAL 102 lone 3 84 - 3 - HB3 GLN 86 - QG2 VAL 102 lone 2 63 - 4 - HB3 GLU 56 - QG2 VAL 102 lone 2 64 - 3 - HB3 ARG 44 - QG2 VAL 102 lone 2 64 - 2 - HG3 GLU 56 - QG2 VAL 102 lone 1 47 - 2 - Peak 485 from cnoeabs.peaks (2.36, 0.84, 22.53 ppm; 3.97 A): 2 out of 22 assignments used, quality = 1.00: * HB3 LEU 17 + QD2 LEU 17 OK 100 100 - 100 - 3.1=100 HB2 PHE 41 + QD2 LEU 17 OK 48 91 - 53 - 2.5/11147=9, 1.8/10712=6...(19) HB2 GLU 101 - QD2 LEU 17 OK 34 99 - 34 - 3.0/10204=4, 4.0/10301=3...(13) HB3 LEU 17 - QG2 VAL 102 OK 29 84 - 35 - 463=3, ~10208=3...(17) HG2 GLU 54 - QD2 LEU 17 OK 26 96 - 28 - 1.8/8344=4, 8346=4...(8) HB2 GLU 101 - QG2 VAL 102 OK 25 82 - 31 - 4.1/2889=9, 3.0/10204=6...(8) HB2 GLN 81 - QD2 LEU 17 OK 23 100 - 24 - 3.0/11174=3, 4.6/10978=2...(10) HG2 GLU 56 - QD2 LEU 17 OK 19 90 - 21 - ~1737=2, 1729/3.1=2...(11) HB2 PRO 100 - QD2 LEU 17 OK 17 100 - 17 - 3.9/10301=3, 4.9/10204=3...(5) HB2 PRO 100 - QG2 VAL 102 OK 14 83 - 17 - 3.9/10301=4, 7272/4.0=4...(4) HB3 ASP 26 - QD2 LEU 17 OK 13 63 - 21 - 4.4/8845=3, 3.0/8993=2...(9) HG2 GLU 75 - QD2 LEU 17 OK 11 99 - 11 - 8346=1 HG2 GLU 54 - QG2 VAL 102 poor 8 76 - 11 - 1.8/8344=2, 8346=2...(4) HG3 GLN 19 - QD2 LEU 17 poor 8 75 - 11 - 5.0/8116=2 HB2 GLN 81 - QG2 VAL 102 lone 7 83 - 9 - 2849/4.0=2, 3.0/11174=1 HB2 PHE 41 - QG2 VAL 102 lone 6 71 - 9 - ~9007=2, 1.8/10712=1 HB3 ASP 26 - QG2 VAL 102 poor 5 47 - 11 - ~9006=2, 4.4/8845=2...(5) HG2 GLU 75 - QG2 VAL 102 lone 5 80 - 6 - HG2 GLN 50 - QD2 LEU 17 lone 5 81 - 6 - HG2 GLN 50 - QG2 VAL 102 lone 4 61 - 6 - HG3 GLN 19 - QG2 VAL 102 lone 3 57 - 6 - 5.0/8116=2 HG2 GLU 56 - QG2 VAL 102 lone 2 70 - 3 - Peak 486 from cnoeabs.peaks (1.38, 0.84, 22.53 ppm; 3.32 A): 1 out of 22 assignments used, quality = 1.00: * HG LEU 17 + QD2 LEU 17 OK 100 100 - 100 - 2.1=100 HG3 LYS 84 - QD2 LEU 17 OK 33 99 - 33 - 3251=3, 478/2.1=2...(13) HD3 LYS 84 - QD2 LEU 17 OK 29 98 - 30 - 3251=3, 1.8/10213=2...(12) HG13 ILE 11 - QD2 LEU 17 OK 27 59 - 46 - 1.8/172=5, 2.9/156=4...(23) HB3 LYS 52 - QD2 LEU 17 OK 25 98 - 26 - 1.8/10303=4, 462/3.1=2...(9) HG LEU 17 - QG2 VAL 102 OK 17 84 - 20 - ~2892=2, 471=2, ~2891=2...(9) QB ALA 64 - QD2 LEU 17 OK 16 99 - 16 - 2.9/10301=2, 8407/2.1=2...(5) HB2 LYS 88 - QD2 LEU 17 OK 10 99 - 10 - HB3 LYS 52 - QG2 VAL 102 lone 8 80 - 10 - 1.8/10303=2, ~8527=1, ~10710=1 QB ALA 64 - QG2 VAL 102 lone 7 82 - 8 - 2.9/10301=1 HD3 LYS 58 - QD2 LEU 17 lone 6 90 - 7 - HG13 ILE 11 - QG2 VAL 102 poor 6 43 - 13 - 1.8/172=1, 2.9/156=1 HG3 LYS 84 - QG2 VAL 102 lone 4 82 - 5 - HG LEU 83 - QD2 LEU 17 lone 4 73 - 5 - HD3 LYS 84 - QG2 VAL 102 lone 3 80 - 4 - HG3 LYS 31 - QD2 LEU 17 lone 3 98 - 3 - HG LEU 83 - QG2 VAL 102 lone 2 55 - 4 - ~8526=1, 2.1/10212=1 HB2 LYS 88 - QG2 VAL 102 lone 2 82 - 2 - HD3 LYS 58 - QG2 VAL 102 lone 2 70 - 2 - QB ALA 3 - QD2 LEU 17 lone 1 100 - 1 - HG3 LYS 31 - QG2 VAL 102 lone 1 79 - 1 - QB ALA 3 - QG2 VAL 102 lone 0 84 - 1 - Peak 487 from cnoeabs.peaks (0.84, 0.84, 22.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 17 + QD2 LEU 17 OK 100 100 - 100 QG2 VAL 102 + QG2 VAL 102 OK 84 84 - 100 Reference assignment not found: QD1 LEU 17 - QD2 LEU 17 Peak 488 from cnoeabs.peaks (0.84, 0.84, 22.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 17 + QD2 LEU 17 OK 100 100 - 100 QG2 VAL 102 + QG2 VAL 102 OK 84 84 - 100 Peak 489 from cnoeabs.peaks (8.40, 0.84, 22.53 ppm; 4.16 A): 3 out of 10 assignments used, quality = 0.94: * H ASP 18 + QD2 LEU 17 OK 79 100 - 79 - 4.9=62, 3.6/483=16...(11) H VAL 103 + QG2 VAL 102 OK 59 63 - 94 - 4.3=90, 7285/2.1=21...(7) H ALA 73 + QD2 LEU 17 OK 30 92 - 33 - 465/3.1=3, 481/2.1=3...(16) H ALA 73 - QG2 VAL 102 OK 27 72 - 38 - 7026/4.0=6, 2888/2.1=5...(13) H VAL 103 - QD2 LEU 17 OK 22 82 - 27 - 7286=3, 7288/3.1=3...(13) H ASP 53 - QD2 LEU 17 OK 22 96 - 23 - 4.7/10303=3, 473/2.1=3...(9) H TRP 48 - QD2 LEU 17 OK 14 98 - 14 - 465/3.1=2, 473/2.1=2...(6) H ASP 18 - QG2 VAL 102 OK 12 84 - 14 - 3.6/483=3, 4.6/485=2...(6) H ASP 53 - QG2 VAL 102 poor 8 76 - 10 - 2888/2.1=1, 4.7/10303=1 H TRP 48 - QG2 VAL 102 lone 4 79 - 6 - Peak 490 from cnoeabs.peaks (8.40, 4.55, 56.94 ppm; 4.32 A): 1 out of 10 assignments used, quality = 1.00: * H ASP 18 + HA ASP 18 OK 100 100 - 100 - 3.0=100 H ASP 18 - HA ASP 65 OK 16 96 - 17 - 3.6/8854=2, 9448/3.6=2...(4) H ASP 53 - HA ASP 65 OK 11 89 - 13 - 9448/3.6=5, 10807=1, 6671/3.0=1 H TRP 48 - HA ASP 18 lone 9 98 - 9 - 4.6/7418=2, ~9302=1, 6674/3.0=1 H ASP 53 - HA ASP 18 lone 9 96 - 9 - 4.7/8851=1, 10807=1, ~6670=1 H TRP 48 - HA ASP 65 lone 7 92 - 7 - 10816/3.6=2, 4.6/7418=2 H ALA 73 - HA ASP 18 lone 5 92 - 5 - H ALA 73 - HA ASP 65 lone 4 85 - 5 - 7031/3.0=2 H VAL 103 - HA ASP 18 lone 4 82 - 5 - H VAL 103 - HA ASP 65 lone 2 75 - 3 - Peak 491 from cnoeabs.peaks (4.55, 4.55, 56.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 18 + HA ASP 18 OK 100 100 - 100 HA ASP 65 + HA ASP 65 OK 95 95 - 100 Peak 492 from cnoeabs.peaks (2.75, 4.55, 56.94 ppm; 3.02 A): 2 out of 10 assignments used, quality = 1.00: * HB2 ASP 18 + HA ASP 18 OK 100 100 - 100 - 3.0=100 HB3 ASP 18 + HA ASP 18 OK 100 100 - 100 - 3.0=100 HB2 ASP 18 - HA ASP 65 lone 5 96 - 5 - 496=1, 3.9/490=1 HB3 ASP 18 - HA ASP 65 lone 5 96 - 5 - 501=1, 3.9/490=1 HG2 GLN 81 - HA ASP 65 lone 3 65 - 4 - 3.5/10466=1 HB2 TRP 48 - HA ASP 18 lone 2 61 - 3 - HG2 GLN 81 - HA ASP 18 lone 1 71 - 2 - HB2 ASN 108 - HA ASP 18 lone 1 73 - 1 - HB2 TRP 48 - HA ASP 65 lone 1 55 - 2 - HB2 ASN 108 - HA ASP 65 lone 0 67 - 0 - Peak 493 from cnoeabs.peaks (2.74, 4.55, 56.94 ppm; 3.02 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ASP 18 + HA ASP 18 OK 100 100 - 100 - 3.0=100 HB2 ASP 18 + HA ASP 18 OK 100 100 - 100 - 3.0=100 HB3 ASP 18 - HA ASP 65 lone 5 96 - 5 - 501=1, 3.9/490=1 HB2 ASP 18 - HA ASP 65 lone 5 96 - 5 - 496=1, 3.9/490=1 HG2 GLN 81 - HA ASP 65 lone 3 59 - 4 - 3.5/10466=1 HG2 GLN 81 - HA ASP 18 lone 1 65 - 2 - HB2 ASN 108 - HA ASP 18 lone 1 68 - 1 - HB2 ASN 108 - HA ASP 65 lone 0 61 - 0 - Peak 495 from cnoeabs.peaks (8.40, 2.75, 41.20 ppm; 3.45 A): 2 out of 10 assignments used, quality = 0.96: * H ASP 18 + HB2 ASP 18 OK 81 100 - 81 - 3.9=69, 3.0/496=15...(8) H ASP 18 + HB3 ASP 18 OK 81 100 - 81 - 3.9=69, 3.0/496=15...(8) H ASP 53 - HB2 ASP 18 lone 3 96 - 3 - 490/3.0=1 H ASP 53 - HB3 ASP 18 lone 3 95 - 3 - 490/3.0=1 H TRP 48 - HB2 ASP 18 lone 3 98 - 3 - 490/3.0=1 H TRP 48 - HB3 ASP 18 lone 3 97 - 3 - 490/3.0=1 H ALA 73 - HB2 ASP 18 lone 2 92 - 3 - H ALA 73 - HB3 ASP 18 lone 2 92 - 3 - H VAL 103 - HB2 ASP 18 lone 2 82 - 2 - H VAL 103 - HB3 ASP 18 lone 2 82 - 2 - Peak 496 from cnoeabs.peaks (4.55, 2.75, 41.20 ppm; 2.74 A): 2 out of 10 assignments used, quality = 0.95: * HA ASP 18 + HB2 ASP 18 OK 79 100 - 79 - 3.0=75, 3.0/495=7...(4) HA ASP 18 + HB3 ASP 18 OK 79 100 - 79 - 3.0=75, 3.0/495=7...(4) HA ASP 65 - HB2 ASP 18 lone 4 100 - 4 - HA ASP 65 - HB3 ASP 18 lone 4 99 - 4 - HA ILE 11 - HB2 ASP 18 lone 4 96 - 4 - HA ILE 11 - HB3 ASP 18 lone 4 95 - 4 - HA TYR 39 - HB2 ASP 18 lone 0 77 - 1 - HA TYR 39 - HB3 ASP 18 lone 0 77 - 1 - HB THR 37 - HB2 ASP 18 lone 0 61 - 0 - HB THR 37 - HB3 ASP 18 lone 0 61 - 0 - Peak 497 from cnoeabs.peaks (2.75, 2.75, 41.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 18 + HB2 ASP 18 OK 100 100 - 100 HB3 ASP 18 + HB3 ASP 18 OK 100 100 - 100 Peak 498 from cnoeabs.peaks (2.74, 2.75, 41.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 18 + HB3 ASP 18 OK 100 100 - 100 HB2 ASP 18 + HB2 ASP 18 OK 100 100 - 100 Reference assignment not found: HB3 ASP 18 - HB2 ASP 18 Peak 500 from cnoeabs.peaks (8.40, 2.74, 41.20 ppm; 3.45 A): 2 out of 10 assignments used, quality = 0.96: * H ASP 18 + HB3 ASP 18 OK 81 100 - 81 - 3.9=69, 3.0/501=15...(8) H ASP 18 + HB2 ASP 18 OK 81 100 - 81 - 3.9=69, 3.0/501=15...(8) H ASP 53 - HB2 ASP 18 lone 3 95 - 3 - 490/3.0=1 H ASP 53 - HB3 ASP 18 lone 3 96 - 3 - 490/3.0=1 H TRP 48 - HB2 ASP 18 lone 3 97 - 3 - 490/3.0=1 H TRP 48 - HB3 ASP 18 lone 3 98 - 3 - 490/3.0=1 H ALA 73 - HB2 ASP 18 lone 2 92 - 3 - H ALA 73 - HB3 ASP 18 lone 2 92 - 3 - H VAL 103 - HB3 ASP 18 lone 2 82 - 2 - H VAL 103 - HB2 ASP 18 lone 2 82 - 2 - Peak 501 from cnoeabs.peaks (4.55, 2.74, 41.20 ppm; 2.74 A): 2 out of 10 assignments used, quality = 0.95: * HA ASP 18 + HB3 ASP 18 OK 79 100 - 79 - 3.0=75, 3.0/500=7...(4) HA ASP 18 + HB2 ASP 18 OK 79 100 - 79 - 3.0=75, 3.0/500=7...(4) HA ASP 65 - HB3 ASP 18 lone 4 100 - 4 - HA ASP 65 - HB2 ASP 18 lone 4 99 - 4 - HA ILE 11 - HB3 ASP 18 lone 4 96 - 4 - HA ILE 11 - HB2 ASP 18 lone 4 95 - 4 - HA TYR 39 - HB3 ASP 18 lone 0 77 - 1 - HA TYR 39 - HB2 ASP 18 lone 0 77 - 1 - HB THR 37 - HB3 ASP 18 lone 0 61 - 0 - HB THR 37 - HB2 ASP 18 lone 0 61 - 0 - Peak 502 from cnoeabs.peaks (2.75, 2.74, 41.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 18 + HB3 ASP 18 OK 100 100 - 100 HB2 ASP 18 + HB2 ASP 18 OK 100 100 - 100 Reference assignment not found: HB2 ASP 18 - HB3 ASP 18 Peak 503 from cnoeabs.peaks (2.74, 2.74, 41.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 18 + HB3 ASP 18 OK 100 100 - 100 HB2 ASP 18 + HB2 ASP 18 OK 100 100 - 100 Peak 506 from cnoeabs.peaks (4.50, 4.50, 55.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 19 + HA GLN 19 OK 100 100 - 100 Peak 507 from cnoeabs.peaks (2.26, 4.50, 55.95 ppm; 3.20 A): 1 out of 16 assignments used, quality = 1.00: * HB2 GLN 19 + HA GLN 19 OK 100 100 - 100 - 3.0=100 HG2 GLN 89 - HA GLN 19 OK 17 96 - 18 - 3.0/3509=3, 3.0/3500=2...(5) HB3 GLN 49 - HA GLN 19 OK 16 98 - 17 - 1369/3.8=2, 2.9/509=2...(6) HG3 GLN 89 - HA GLN 19 OK 14 84 - 17 - 3.0/3509=3, 3.0/3500=2...(5) HG2 GLN 49 - HA GLN 19 OK 11 65 - 17 - 3.5/3142=3, 1.8/509=2...(5) HB2 GLU 75 - HA GLN 19 OK 11 99 - 11 - 515=1, 525/3.0=1, 1.8/515=1 HB3 GLU 75 - HA GLN 19 OK 11 99 - 11 - 515=1, 525/3.0=1, 1.8/515=1 HB3 GLN 72 - HA GLN 19 lone 10 96 - 10 - 4.0/6986=2, 525/3.0=1, 1.8/508=1 HG2 GLN 96 - HA GLN 19 lone 8 100 - 9 - 3.5/8856=2, 6234/3.6=1 HB2 GLN 86 - HA GLN 19 lone 8 100 - 8 - 515=1 HG2 GLU 101 - HA GLN 19 lone 6 92 - 7 - 4.9/7256=2 HG3 GLU 101 - HA GLN 19 lone 6 91 - 7 - 4.9/7256=2 HG3 GLU 54 - HA GLN 19 lone 5 100 - 5 - HG2 GLN 86 - HA GLN 19 lone 5 88 - 6 - HG3 GLU 94 - HA GLN 19 lone 5 99 - 5 - HG2 GLN 72 - HA GLN 19 lone 5 73 - 7 - 5.1/6986=1 Peak 508 from cnoeabs.peaks (1.98, 4.50, 55.95 ppm; 3.47 A): 2 out of 18 assignments used, quality = 1.00: * HB3 GLN 19 + HA GLN 19 OK 100 100 - 100 - 3.0=100 HB3 PRO 100 + HA GLN 19 OK 47 96 - 49 - 1.8/2804=8, 2812=6...(23) HG3 PRO 100 - HA GLN 19 OK 38 94 - 42 - 2.3/2804=7, 2828=5...(13) HG2 PRO 100 - HA GLN 19 OK 38 94 - 42 - 2.3/2804=7, 2828=5...(13) HB3 GLN 89 - HA GLN 19 OK 20 84 - 25 - 3509=4, 1.8/3500=3...(9) HB2 GLN 72 - HA GLN 19 OK 11 98 - 12 - 4.0/6986=2, 1.8/507=2 HB3 GLU 101 - HA GLN 19 lone 7 71 - 10 - 4.0/7256=3 HB2 GLU 94 - HA GLN 19 lone 6 100 - 6 - HB2 GLU 54 - HA GLN 19 lone 5 88 - 6 - HB VAL 69 - HA GLN 19 lone 4 99 - 4 - HB ILE 90 - HA GLN 19 lone 4 100 - 4 - HB2 LYS 31 - HA GLN 19 lone 4 100 - 4 - HB3 GLN 27 - HA GLN 19 lone 4 100 - 4 - HB2 GLN 27 - HA GLN 19 lone 4 100 - 4 - HB3 LEU 70 - HA GLN 19 lone 3 75 - 4 - 4.6/6956=2 HG13 ILE 90 - HA GLN 19 lone 3 84 - 4 - HB VAL 6 - HA GLN 19 lone 1 97 - 1 - HB3 GLU 63 - HA GLN 19 lone 1 63 - 1 - Peak 509 from cnoeabs.peaks (2.42, 4.50, 55.95 ppm; 3.33 A): 2 out of 8 assignments used, quality = 0.96: * HG2 GLN 19 + HA GLN 19 OK 88 100 - 88 - 3.8=70, 527/3.0=13...(16) HG3 GLN 19 + HA GLN 19 OK 66 75 - 87 - 3.8=70, 1.8/533=12...(16) HB3 ASN 20 - HA GLN 19 OK 31 90 - 35 - 6242/3.6=7, 3.5/8856=6...(9) HG3 GLN 49 - HA GLN 19 OK 16 85 - 19 - 3.5/3142=3, 2.9/507=2...(8) HE2 LYS 98 - HA GLN 19 lone 3 95 - 3 - 6242/3.6=1 HE3 LYS 98 - HA GLN 19 lone 3 92 - 3 - 6242/3.6=1 HB2 ASP 65 - HA GLN 19 lone 2 77 - 3 - HG2 GLN 50 - HA GLN 19 lone 1 70 - 1 - Peak 510 from cnoeabs.peaks (2.39, 4.50, 55.95 ppm; 3.26 A): 2 out of 10 assignments used, quality = 0.95: * HG3 GLN 19 + HA GLN 19 OK 86 100 - 86 - 3.8=66, 528/3.0=13...(16) HG2 GLN 19 + HA GLN 19 OK 64 75 - 85 - 3.8=66, 1.8/542=12...(16) HB2 PRO 100 - HA GLN 19 OK 36 87 - 42 - 2804=8, 1.8/2812=5...(18) HG2 GLU 75 - HA GLN 19 lone 6 92 - 7 - 3.0/507=1, 3.0/507=1 HB2 GLU 101 - HA GLN 19 lone 5 59 - 8 - 4.0/7256=2 HB3 LEU 17 - HA GLN 19 lone 4 75 - 5 - 8541/3.6=1 HB2 PHE 41 - HA GLN 19 lone 3 99 - 3 - HG2 GLN 50 - HA GLN 19 lone 2 100 - 2 - HG2 GLU 56 - HA GLN 19 lone 2 99 - 2 - HB2 GLN 81 - HA GLN 19 lone 2 63 - 2 - Peak 513 from cnoeabs.peaks (7.31, 4.50, 55.95 ppm; 4.01 A): 1 out of 13 assignments used, quality = 1.00: * H ASN 20 + HA GLN 19 OK 100 100 - 100 - 3.6=100 QD PHE 99 - HA GLN 19 OK 22 99 - 22 - 4.5/2780=4, 4.5/2788=4...(6) HE3 TRP 60 - HA GLN 19 OK 15 99 - 15 - 4.2/3141=5, 4.2/1890=3...(5) HE3 TRP 80 - HA GLN 19 lone 7 99 - 7 - 5.0/10513=4 QE PHE 104 - HA GLN 19 lone 7 100 - 7 - HZ PHE 10 - HA GLN 19 lone 5 99 - 5 - HE22 GLN 81 - HA GLN 19 lone 5 90 - 5 - HZ3 TRP 42 - HA GLN 19 lone 5 85 - 6 - 9264/3142=2 HZ2 TRP 48 - HA GLN 19 lone 5 99 - 5 - HE22 GLN 86 - HA GLN 19 lone 4 59 - 6 - QE PHE 79 - HA GLN 19 lone 3 100 - 3 - HH2 TRP 42 - HA GLN 19 lone 3 68 - 4 - HE3 TRP 48 - HA GLN 19 lone 2 59 - 3 - Peak 515 from cnoeabs.peaks (4.50, 2.26, 29.89 ppm; 3.25 A): 1 out of 44 assignments used, quality = 1.00: * HA GLN 19 + HB2 GLN 19 OK 100 100 - 100 - 3.0=100 HA PRO 100 - HB2 GLN 19 OK 37 100 - 38 - 524/1.8=7, 2797/3.0=4...(19) HA LYS 88 - HB2 GLN 86 OK 28 100 - 29 - 3.9/10037=3, ~10068=3...(13) HA GLN 89 - HB2 GLN 19 OK 19 100 - 19 - 524/1.8=4, 3494=2...(8) HA GLN 89 - HB2 GLN 86 OK 19 99 - 19 - 3492/1.8=2, 3494=2...(6) HA LYS 88 - HB2 GLN 19 OK 11 100 - 11 - 524/1.8=1 HA TRP 60 - HB2 GLN 19 OK 10 97 - 11 - ~3141=2, 524/1.8=2 HA GLN 19 - HB2 GLU 75 poor 10 80 - 12 - 507=2, 507/1.8=2, 3.0/525=1 HA GLN 19 - HB3 GLU 75 poor 10 79 - 12 - 507=2, 507/1.8=2, 3.0/525=1 HA GLN 19 - HB2 GLN 86 lone 9 100 - 9 - 507=2 HA LYS 88 - HB2 GLU 75 lone 6 79 - 7 - HA LYS 88 - HB3 GLU 75 lone 6 79 - 7 - HA PRO 100 - HB2 GLU 75 lone 5 79 - 7 - 3.5/7266=1 HA PRO 100 - HB3 GLU 75 lone 5 79 - 7 - 3.5/7266=1 HA GLN 89 - HB2 GLU 75 lone 5 78 - 6 - HA GLN 89 - HB3 GLU 75 lone 5 78 - 6 - HA TYR 39 - HB2 GLN 86 lone 4 80 - 5 - 1098/3.0=1, 3.0/3339=1 HA ALA 45 - HB2 GLN 19 lone 4 96 - 4 - HA ASN 68 - HB2 GLN 19 lone 3 98 - 3 - HA ASN 68 - HB2 GLN 86 lone 3 97 - 3 - HA TRP 60 - HB2 GLN 86 lone 2 97 - 2 - HA PRO 100 - HB2 GLN 86 lone 2 100 - 2 - HA TYR 39 - HB2 GLN 19 lone 2 81 - 2 - HA SER 9 - HB2 GLN 19 lone 2 82 - 2 - HA SER 4 - HB2 GLN 19 lone 1 100 - 1 - HA TRP 60 - HB2 GLU 75 lone 1 74 - 2 - HA TRP 60 - HB3 GLU 75 lone 1 73 - 2 - HA SER 107 - HB2 GLN 19 lone 1 96 - 1 - HA ALA 45 - HB2 GLU 75 lone 1 72 - 1 - HA ALA 45 - HB3 GLU 75 lone 1 71 - 1 - HA ASN 68 - HB2 GLU 75 lone 1 75 - 1 - HA ASN 68 - HB3 GLU 75 lone 1 74 - 1 - HA SER 9 - HB2 GLN 86 lone 1 82 - 1 - HA SER 9 - HB2 GLU 75 lone 1 59 - 1 - HA SER 9 - HB3 GLU 75 lone 1 58 - 1 - HA SER 4 - HB2 GLN 86 lone 1 100 - 1 - HA ALA 45 - HB2 GLN 86 lone 1 95 - 1 - HA SER 107 - HB2 GLN 86 lone 1 96 - 1 - HA TYR 39 - HB2 GLU 75 lone 0 57 - 1 - HA SER 4 - HB2 GLU 75 lone 0 79 - 1 - HA TYR 39 - HB3 GLU 75 lone 0 57 - 1 - HA SER 4 - HB3 GLU 75 lone 0 78 - 1 - HA SER 107 - HB2 GLU 75 lone 0 73 - 1 - HA SER 107 - HB3 GLU 75 lone 0 72 - 1 - Peak 516 from cnoeabs.peaks (2.26, 2.26, 29.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLN 19 + HB2 GLN 19 OK 100 100 - 100 HB2 GLN 86 + HB2 GLN 86 OK 100 100 - 100 HB2 GLU 75 + HB2 GLU 75 OK 78 78 - 100 HB3 GLU 75 + HB3 GLU 75 OK 77 77 - 100 Peak 517 from cnoeabs.peaks (1.98, 2.26, 29.89 ppm; 2.55 A): 1 out of 72 assignments used, quality = 1.00: * HB3 GLN 19 + HB2 GLN 19 OK 100 100 - 100 - 1.8=100 HB3 PRO 100 - HB2 GLN 19 OK 29 96 - 30 - 2812/3.0=2, 2.3/515=2...(11) HB2 GLN 72 - HB2 GLU 75 OK 22 75 - 30 - ~9943=2, 3.0/2281=2...(12) HB2 GLN 72 - HB3 GLU 75 OK 22 75 - 30 - ~9943=2, 3.0/2281=2...(12) HG3 PRO 100 - HB2 GLN 19 OK 22 94 - 24 - 508/3.0=2, 2.3/519=2...(8) HG2 PRO 100 - HB2 GLN 19 OK 22 94 - 24 - 508/3.0=2, 2.3/519=2...(8) HB2 GLU 54 - HB2 GLU 75 OK 13 64 - 21 - 3.0/1619=2, 1.8/1637=1...(5) HB2 GLU 54 - HB3 GLU 75 OK 13 64 - 21 - 3.0/1619=2, 1.8/1637=1...(5) HB3 GLN 89 - HB2 GLN 19 OK 10 84 - 12 - 3512=1, 1.8/3503=1, 3509/3.0=1 HB3 GLN 89 - HB2 GLN 86 poor 9 83 - 11 - 3510/1.8=1, 3512=1, 1.8/3503=1 HB3 GLN 19 - HB2 GLU 75 lone 8 80 - 10 - 525=2, 525/1.8=1 HB3 GLN 19 - HB3 GLU 75 lone 8 79 - 10 - 525=2, 525/1.8=1 HB2 GLN 72 - HB2 GLN 19 lone 6 98 - 6 - HB2 GLU 94 - HB2 GLU 75 lone 6 80 - 8 - HB2 GLU 94 - HB3 GLU 75 lone 6 79 - 8 - HB3 GLN 19 - HB2 GLN 86 lone 6 100 - 6 - 525=1 HB3 GLU 101 - HB2 GLU 75 poor 6 50 - 12 - ~10950=1 HB3 GLU 101 - HB3 GLU 75 poor 6 49 - 12 - ~10950=1 HB2 GLN 72 - HB2 GLN 86 lone 5 98 - 5 - HB2 LYS 31 - HB2 GLN 86 lone 5 100 - 4 - HB2 GLU 94 - HB2 GLN 19 lone 4 100 - 4 - HB3 GLU 101 - HB2 GLN 19 lone 3 71 - 4 - HB2 GLU 94 - HB2 GLN 86 lone 3 100 - 3 - HB2 GLU 54 - HB2 GLN 19 lone 3 88 - 3 - HB3 PRO 100 - HB2 GLU 75 lone 3 73 - 4 - HB3 PRO 100 - HB3 GLU 75 lone 3 72 - 4 - HB3 GLN 89 - HB2 GLU 75 lone 2 60 - 4 - HB3 GLN 89 - HB3 GLU 75 lone 2 60 - 4 - HB VAL 69 - HB2 GLN 19 lone 2 99 - 2 - HB ILE 90 - HB2 GLN 19 lone 2 100 - 2 - HB VAL 69 - HB2 GLU 75 lone 2 78 - 2 - HB VAL 69 - HB3 GLU 75 lone 2 77 - 2 - HG3 PRO 100 - HB2 GLU 75 lone 2 70 - 2 - HG2 PRO 100 - HB2 GLU 75 lone 2 70 - 2 - HG2 PRO 100 - HB3 GLU 75 lone 2 69 - 2 - HG3 PRO 100 - HB3 GLU 75 lone 2 69 - 2 - HB3 GLN 27 - HB2 GLN 19 lone 2 100 - 1 - HB2 GLN 27 - HB2 GLN 19 lone 2 100 - 1 - HG13 ILE 90 - HB2 GLN 19 lone 2 84 - 2 - HB2 GLU 54 - HB2 GLN 86 lone 1 88 - 2 - HB ILE 90 - HB2 GLU 75 lone 1 78 - 2 - HB ILE 90 - HB3 GLU 75 lone 1 78 - 2 - HG13 ILE 90 - HB2 GLU 75 lone 1 60 - 2 - HG13 ILE 90 - HB3 GLU 75 lone 1 60 - 2 - HB2 LYS 31 - HB2 GLN 19 lone 1 100 - 1 - HB3 GLU 63 - HB2 GLN 86 lone 1 63 - 2 - HB VAL 69 - HB2 GLN 86 lone 1 99 - 1 - HB3 PRO 100 - HB2 GLN 86 lone 1 96 - 1 - HB3 GLU 101 - HB2 GLN 86 lone 1 71 - 1 - HB3 GLN 27 - HB2 GLN 86 lone 1 100 - 1 - HB2 GLN 27 - HB2 GLN 86 lone 1 100 - 1 - HG13 ILE 90 - HB2 GLN 86 lone 1 83 - 1 - HB3 LEU 70 - HB2 GLN 19 lone 1 75 - 1 - HB ILE 90 - HB2 GLN 86 lone 1 99 - 1 - HG2 PRO 100 - HB2 GLN 86 lone 1 93 - 1 - HG3 PRO 100 - HB2 GLN 86 lone 1 93 - 1 - HB VAL 6 - HB2 GLN 19 lone 1 97 - 1 - HB VAL 6 - HB2 GLN 86 lone 0 97 - 0 - HB3 GLN 27 - HB2 GLU 75 lone 0 79 - 1 - HB3 GLN 27 - HB3 GLU 75 lone 0 79 - 1 - HB2 GLN 27 - HB2 GLU 75 lone 0 79 - 1 - HB2 GLN 27 - HB3 GLU 75 lone 0 78 - 1 - HB VAL 6 - HB2 GLU 75 lone 0 74 - 1 - HB VAL 6 - HB3 GLU 75 lone 0 73 - 1 - HB2 LYS 31 - HB2 GLU 75 lone 0 80 - 1 - HB2 LYS 31 - HB3 GLU 75 lone 0 79 - 1 - HB3 GLU 63 - HB2 GLN 19 lone 0 63 - 1 - HB3 GLU 63 - HB2 GLU 75 lone 0 43 - 1 - HB3 GLU 63 - HB3 GLU 75 lone 0 43 - 1 - HB3 LEU 70 - HB2 GLN 86 lone 0 75 - 0 - HB3 LEU 70 - HB2 GLU 75 lone 0 53 - 0 - HB3 LEU 70 - HB3 GLU 75 lone 0 52 - 0 - Peak 518 from cnoeabs.peaks (2.42, 2.26, 29.89 ppm; 2.73 A): 2 out of 32 assignments used, quality = 0.96: * HG2 GLN 19 + HB2 GLN 19 OK 88 100 - 88 - 3.0=75, 527/1.8=13...(15) HG3 GLN 19 + HB2 GLN 19 OK 65 75 - 87 - 3.0=75, 527/1.8=10...(15) HB3 ASN 20 - HB2 GLN 19 OK 28 90 - 32 - 3.5/8857=6, ~8858=5...(10) HG3 GLN 49 - HB2 GLN 86 OK 21 85 - 25 - 1.8/1375=4, 1383=3...(9) HG3 GLN 49 - HB2 GLN 19 OK 15 85 - 18 - 1.8/1375=2, 1383=2...(7) HG3 GLN 49 - HB2 GLU 75 OK 13 61 - 22 - 1.8/1375=3, 1383=3...(8) HG3 GLN 49 - HB3 GLU 75 OK 13 61 - 22 - 1.8/1375=3, 1383=3...(8) HG2 GLN 19 - HB2 GLU 75 lone 7 80 - 8 - HG2 GLN 19 - HB3 GLU 75 lone 7 79 - 8 - HG2 GLN 19 - HB2 GLN 86 lone 5 100 - 5 - HG3 GLN 19 - HB2 GLU 75 lone 4 53 - 8 - 543=1 HG3 GLN 19 - HB3 GLU 75 lone 4 52 - 8 - 543=1 HG3 GLN 19 - HB2 GLN 86 lone 3 75 - 5 - HE2 LYS 98 - HB2 GLN 19 lone 3 95 - 3 - HE3 LYS 98 - HB2 GLN 19 lone 2 92 - 3 - HG2 GLN 50 - HB2 GLN 19 lone 2 70 - 3 - HB3 ASN 20 - HB2 GLU 75 lone 1 65 - 2 - HB3 ASN 20 - HB3 GLU 75 lone 1 65 - 2 - HG2 GLN 50 - HB2 GLN 86 lone 1 69 - 2 - HB3 ASN 20 - HB2 GLN 86 lone 1 89 - 1 - HG2 GLN 50 - HB2 GLU 75 lone 1 48 - 2 - HG2 GLN 50 - HB3 GLU 75 lone 1 48 - 2 - HB2 ASP 65 - HB2 GLN 19 lone 1 77 - 1 - HE2 LYS 98 - HB2 GLN 86 lone 1 94 - 1 - HE3 LYS 98 - HB2 GLN 86 lone 1 91 - 1 - HE2 LYS 98 - HB2 GLU 75 lone 1 71 - 1 - HB2 ASP 65 - HB2 GLN 86 lone 1 77 - 1 - HE2 LYS 98 - HB3 GLU 75 lone 1 70 - 1 - HE3 LYS 98 - HB2 GLU 75 lone 1 68 - 1 - HE3 LYS 98 - HB3 GLU 75 lone 0 67 - 1 - HB2 ASP 65 - HB2 GLU 75 lone 0 54 - 1 - HB2 ASP 65 - HB3 GLU 75 lone 0 54 - 1 - Peak 519 from cnoeabs.peaks (2.39, 2.26, 29.89 ppm; 2.61 A): 4 out of 40 assignments used, quality = 0.98: * HG3 GLN 19 + HB2 GLN 19 OK 82 100 - 82 - 3.0=65, 528/1.8=13...(15) HG2 GLN 19 + HB2 GLN 19 OK 61 75 - 81 - 3.0=65, 528/1.8=9...(15) HG2 GLU 75 + HB2 GLU 75 OK 54 68 - 79 - 3.0=65, 2354/3.0=8...(12) HG2 GLU 75 + HB3 GLU 75 OK 53 67 - 79 - 3.0=65, 2354/3.0=8...(12) HB2 PRO 100 - HB2 GLN 19 OK 27 87 - 32 - 528/1.8=4, 2804/3.0=3...(14) HB2 GLN 81 - HB2 GLN 86 poor 10 63 - 16 - 3.0/3339=2, ~10606=1...(5) HG3 GLN 19 - HB2 GLU 75 lone 7 80 - 9 - 543=1 HG3 GLN 19 - HB3 GLU 75 lone 7 79 - 9 - 543=1 HG2 GLU 75 - HB2 GLN 86 lone 6 91 - 6 - HB2 GLU 101 - HB2 GLU 75 poor 5 40 - 12 - ~10950=1, 2387/3.0=1 HB2 GLU 101 - HB3 GLU 75 poor 5 40 - 12 - ~10950=1, 2387/3.0=1 HG3 GLN 19 - HB2 GLN 86 lone 5 100 - 4 - HG2 GLU 75 - HB2 GLN 19 lone 4 92 - 5 - HG2 GLN 19 - HB2 GLU 75 lone 4 53 - 7 - HB2 GLN 81 - HB2 GLU 75 lone 4 43 - 9 - HG2 GLN 19 - HB3 GLU 75 lone 4 52 - 7 - HB2 GLN 81 - HB3 GLU 75 lone 4 43 - 9 - HB2 PHE 41 - HB2 GLN 19 lone 3 99 - 3 - HG2 GLN 19 - HB2 GLN 86 lone 3 75 - 4 - HB2 GLU 101 - HB2 GLN 19 lone 3 59 - 5 - HG2 GLN 50 - HB2 GLN 19 lone 3 100 - 3 - HB3 LEU 17 - HB2 GLN 19 lone 3 75 - 4 - HG2 GLU 56 - HB2 GLN 86 lone 3 99 - 3 - HB2 PRO 100 - HB2 GLU 75 lone 3 63 - 4 - HB2 PRO 100 - HB3 GLU 75 lone 3 62 - 4 - HG2 GLU 56 - HB2 GLU 75 lone 2 77 - 3 - HG2 GLU 56 - HB3 GLU 75 lone 2 77 - 3 - HG2 GLN 50 - HB2 GLU 75 lone 2 79 - 3 - HG2 GLN 50 - HB3 GLU 75 lone 2 79 - 3 - HB3 LEU 17 - HB2 GLU 75 lone 2 53 - 4 - HB3 LEU 17 - HB2 GLN 86 lone 2 75 - 3 - HB2 PHE 41 - HB2 GLU 75 lone 2 77 - 3 - HB3 LEU 17 - HB3 GLU 75 lone 2 52 - 4 - HB2 PHE 41 - HB3 GLU 75 lone 2 76 - 3 - HG2 GLN 50 - HB2 GLN 86 lone 2 100 - 2 - HG2 GLU 56 - HB2 GLN 19 lone 1 99 - 1 - HB2 GLN 81 - HB2 GLN 19 lone 1 63 - 2 - HB2 PRO 100 - HB2 GLN 86 lone 1 86 - 1 - HB2 GLU 101 - HB2 GLN 86 lone 1 59 - 1 - HB2 PHE 41 - HB2 GLN 86 lone 0 99 - 0 - Peak 520 from cnoeabs.peaks (7.63, 2.26, 29.89 ppm; 4.10 A): 2 out of 36 assignments used, quality = 0.95: * HE21 GLN 19 + HB2 GLN 19 OK 85 100 - 85 - 4.5=75, 8856/3.0=14...(7) HD21 ASN 20 + HB2 GLN 19 OK 66 100 - 66 - 1.7/8857=21, ~8858=20...(14) H GLU 54 - HB2 GLU 75 OK 36 79 - 46 - 6683/3.0=8, 6684/3.0=6...(16) H GLU 54 - HB3 GLU 75 OK 35 78 - 46 - 6683/3.0=8, 6684/3.0=6...(16) HE22 GLN 96 - HB2 GLU 75 OK 24 77 - 31 - 7227=4, ~10498=4...(16) HE22 GLN 96 - HB3 GLU 75 OK 24 77 - 31 - 7227=4, ~10498=4...(16) HE22 GLN 96 - HB2 GLN 86 OK 23 99 - 24 - 10958/4.6=3, 7227=3...(10) HE22 GLN 96 - HB2 GLN 19 OK 18 99 - 18 - 10958/4.6=3, 8856/3.0=3...(4) H GLU 94 - HB2 GLU 75 OK 17 73 - 23 - 7185/4.0=4, 7186/4.6=3...(9) H GLU 94 - HB3 GLU 75 OK 17 72 - 23 - 7185/4.0=4, 7186/4.6=3...(9) H LYS 84 - HB2 GLN 86 OK 15 82 - 19 - 6678/4.6=4, 3.6/10532=4...(6) H GLU 94 - HB2 GLN 19 lone 10 96 - 10 - 8856/3.0=2, 7184=1, 7181/1.8=1 H GLU 94 - HB2 GLN 86 poor 10 96 - 10 - 7185/4.0=2, 7184=1, 3.6/10093=1 HE21 GLN 19 - HB2 GLU 75 poor 9 80 - 12 - 6218=1, 4.5/525=1...(4) HE21 GLN 19 - HB3 GLU 75 poor 9 79 - 11 - 6218=1, 4.5/525=1...(4) H LYS 84 - HB2 GLU 75 poor 9 59 - 15 - 3.6/10532=3, 6684/3.0=2...(9) H LYS 84 - HB3 GLU 75 poor 9 58 - 15 - 3.6/10532=3, 6684/3.0=2...(9) H GLU 54 - HB2 GLN 86 lone 9 100 - 9 - 6678/4.6=1, 6682/3.0=1 H GLU 54 - HB2 GLN 19 lone 8 100 - 8 - 8856/3.0=1 HE21 GLN 19 - HB2 GLN 86 lone 6 100 - 6 - HD21 ASN 108 - HB2 GLN 19 lone 6 99 - 6 - 7334/4.5=2 HD21 ASN 20 - HB2 GLU 75 lone 6 79 - 7 - 1.7/8857=1, ~8857=1 HD21 ASN 20 - HB3 GLU 75 lone 5 79 - 7 - 1.7/8857=1, ~8857=1 H LYS 84 - HB2 GLN 19 lone 5 82 - 6 - 8856/3.0=1 HD21 ASN 20 - HB2 GLN 86 lone 4 100 - 4 - 1.7/8857=1 H ASN 68 - HB2 GLN 19 lone 3 63 - 4 - H ASN 68 - HB2 GLN 86 lone 2 63 - 3 - 6895/1.8=1 HD21 ASN 108 - HB2 GLU 75 lone 2 77 - 2 - HD21 ASN 108 - HB3 GLU 75 lone 2 76 - 2 - H ARG 44 - HB2 GLN 19 lone 1 63 - 2 - HD21 ASN 108 - HB2 GLN 86 lone 1 99 - 1 - H ARG 44 - HB2 GLN 86 lone 1 63 - 1 - H ASN 68 - HB2 GLU 75 lone 1 43 - 2 - H ASN 68 - HB3 GLU 75 lone 1 43 - 2 - H ARG 44 - HB2 GLU 75 lone 1 43 - 1 - H ARG 44 - HB3 GLU 75 lone 1 43 - 1 - Peak 522 from cnoeabs.peaks (7.31, 2.26, 29.89 ppm; 3.99 A): 3 out of 52 assignments used, quality = 0.93: * H ASN 20 + HB2 GLN 19 OK 82 100 - 82 - 4.6=66, 531/1.8=17...(10) HE22 GLN 86 + HB2 GLN 86 OK 50 59 - 85 - 4.6=67, 7519/3.0=16...(9) QD PHE 99 + HB2 GLU 75 OK 22 77 - 29 - 10729=4, ~9945=3...(13) QD PHE 99 - HB3 GLU 75 OK 22 76 - 29 - 10729=4, ~9945=3...(13) QD PHE 99 - HB2 GLN 19 OK 18 99 - 19 - 531/1.8=4, 513/3.0=3...(6) HE22 GLN 81 - HB2 GLN 86 OK 16 89 - 18 - 3.5/3339=4, 10977/3.0=4...(6) HE3 TRP 60 - HB2 GLN 19 lone 10 99 - 10 - 513/3.0=2, 531/1.8=2, 10916=2 QD PHE 99 - HB2 GLN 86 lone 10 99 - 10 - 10729=1 H ASN 20 - HB2 GLN 86 lone 9 100 - 9 - 6234=2, 3.6/507=1 H ASN 20 - HB2 GLU 75 poor 9 80 - 11 - 6234=2, 6234/1.8=1...(4) H ASN 20 - HB3 GLU 75 poor 9 79 - 11 - 6234=2, 6234/1.8=1...(4) HE22 GLN 81 - HB2 GLU 75 poor 8 65 - 12 - ~9945=3, ~9946=2...(4) HE22 GLN 81 - HB3 GLU 75 poor 8 65 - 12 - ~9945=3, ~9946=2...(4) QE PHE 104 - HB2 GLN 19 lone 6 100 - 6 - 2.2/10860=1, 531/1.8=1 HE3 TRP 80 - HB2 GLN 86 lone 6 99 - 6 - 11240/4.6=3 HE22 GLN 86 - HB2 GLU 75 poor 6 40 - 14 - ~10496=2, 3.5/3339=2...(6) HE22 GLN 86 - HB3 GLU 75 poor 6 40 - 14 - ~10496=2, 3.5/3339=2...(6) HE22 GLN 81 - HB2 GLN 19 lone 6 90 - 6 - 531/1.8=1 QE PHE 79 - HB2 GLN 86 lone 5 100 - 5 - HZ2 TRP 48 - HB2 GLN 19 lone 5 99 - 5 - 531/1.8=1 HE3 TRP 80 - HB2 GLN 19 lone 5 99 - 5 - 513/3.0=1 HZ PHE 10 - HB2 GLN 19 lone 4 99 - 4 - HE22 GLN 86 - HB2 GLN 19 lone 4 59 - 7 - HZ3 TRP 42 - HB2 GLN 19 lone 4 85 - 5 - QE PHE 104 - HB2 GLN 86 lone 4 100 - 4 - QE PHE 79 - HB2 GLN 19 lone 4 100 - 4 - HE3 TRP 60 - HB2 GLN 86 lone 3 98 - 3 - QE PHE 104 - HB2 GLU 75 lone 3 80 - 4 - QE PHE 104 - HB3 GLU 75 lone 3 79 - 4 - HH2 TRP 42 - HB2 GLN 19 lone 3 68 - 4 - HZ PHE 10 - HB2 GLN 86 lone 2 99 - 2 - HE3 TRP 48 - HB2 GLN 86 lone 2 59 - 4 - 7503/4.0=1 QE PHE 79 - HB2 GLU 75 lone 2 79 - 3 - QE PHE 79 - HB3 GLU 75 lone 2 78 - 3 - HZ2 TRP 48 - HB2 GLN 86 lone 2 99 - 2 - HE3 TRP 80 - HB2 GLU 75 lone 2 77 - 3 - HE3 TRP 80 - HB3 GLU 75 lone 2 76 - 3 - HZ2 TRP 48 - HB2 GLU 75 lone 2 77 - 3 - HZ2 TRP 48 - HB3 GLU 75 lone 2 77 - 3 - HE3 TRP 48 - HB2 GLN 19 lone 2 59 - 3 - HE3 TRP 60 - HB2 GLU 75 lone 2 76 - 2 - HE3 TRP 60 - HB3 GLU 75 lone 2 75 - 2 - HZ3 TRP 42 - HB2 GLN 86 lone 1 85 - 2 - HZ PHE 10 - HB2 GLU 75 lone 1 77 - 2 - HZ PHE 10 - HB3 GLU 75 lone 1 77 - 2 - HH2 TRP 42 - HB2 GLN 86 lone 1 67 - 2 - HZ3 TRP 42 - HB2 GLU 75 lone 1 61 - 2 - HZ3 TRP 42 - HB3 GLU 75 lone 1 61 - 2 - HE3 TRP 48 - HB2 GLU 75 lone 1 40 - 3 - HE3 TRP 48 - HB3 GLU 75 lone 1 40 - 3 - HH2 TRP 42 - HB2 GLU 75 lone 1 47 - 2 - HH2 TRP 42 - HB3 GLU 75 lone 1 46 - 2 - Peak 524 from cnoeabs.peaks (4.50, 1.98, 29.89 ppm; 3.40 A): 1 out of 11 assignments used, quality = 1.00: * HA GLN 19 + HB3 GLN 19 OK 100 100 - 100 - 3.0=100 HA PRO 100 - HB3 GLN 19 OK 40 100 - 41 - 2798=5, 2.3/528=5...(18) HA GLN 89 - HB3 GLN 19 OK 23 100 - 23 - 3493=3, 515/1.8=2...(9) HA TRP 60 - HB3 GLN 19 OK 11 97 - 11 - ~3141=2, 515/1.8=1...(5) HA LYS 88 - HB3 GLN 19 lone 8 100 - 8 - 515/1.8=1, 3.6/7578=1 HA ALA 45 - HB3 GLN 19 lone 4 96 - 4 - HA ASN 68 - HB3 GLN 19 lone 4 98 - 4 - HA TYR 39 - HB3 GLN 19 lone 2 81 - 2 - HA SER 9 - HB3 GLN 19 lone 2 82 - 2 - HA SER 4 - HB3 GLN 19 lone 1 100 - 1 - HA SER 107 - HB3 GLN 19 lone 1 96 - 1 - Peak 525 from cnoeabs.peaks (2.26, 1.98, 29.89 ppm; 2.47 A): 1 out of 16 assignments used, quality = 1.00: * HB2 GLN 19 + HB3 GLN 19 OK 100 100 - 100 - 1.8=100 HB3 GLN 49 - HB3 GLN 19 OK 11 98 - 11 - 1369/3.0=1, 1368/1.8=1 HG2 GLN 89 - HB3 GLN 19 OK 10 96 - 11 - 4.0/524=1, 507/3.0=1 HG3 GLN 89 - HB3 GLN 19 poor 9 84 - 11 - 4.0/524=1 HB3 GLN 72 - HB3 GLN 19 lone 7 96 - 8 - HG2 GLN 49 - HB3 GLN 19 poor 7 65 - 11 - 1375/1.8=1 HB2 GLU 75 - HB3 GLN 19 lone 7 99 - 7 - HB3 GLU 75 - HB3 GLN 19 lone 7 99 - 7 - HB2 GLN 86 - HB3 GLN 19 lone 5 100 - 5 - HG2 GLN 96 - HB3 GLN 19 lone 4 100 - 4 - HG2 GLN 72 - HB3 GLN 19 lone 4 73 - 5 - HG2 GLU 101 - HB3 GLN 19 lone 3 92 - 4 - HG3 GLU 101 - HB3 GLN 19 lone 3 91 - 4 - HG3 GLU 54 - HB3 GLN 19 lone 3 100 - 3 - HG3 GLU 94 - HB3 GLN 19 lone 3 99 - 3 - HG2 GLN 86 - HB3 GLN 19 lone 3 88 - 3 - Peak 526 from cnoeabs.peaks (1.98, 1.98, 29.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 19 + HB3 GLN 19 OK 100 100 - 100 Peak 527 from cnoeabs.peaks (2.42, 1.98, 29.89 ppm; 2.82 A): 2 out of 8 assignments used, quality = 0.97: * HG2 GLN 19 + HB3 GLN 19 OK 91 100 - 91 - 3.0=83, 518/1.8=10...(17) HG3 GLN 19 + HB3 GLN 19 OK 69 75 - 91 - 3.0=83, 1.8/535=9...(17) HB3 ASN 20 - HB3 GLN 19 OK 31 90 - 34 - 3.5/8858=8, 4.1/531=5...(12) HG3 GLN 49 - HB3 GLN 19 OK 13 85 - 15 - 518/1.8=2, 535=1...(4) HE2 LYS 98 - HB3 GLN 19 lone 2 95 - 2 - HE3 LYS 98 - HB3 GLN 19 lone 2 92 - 2 - HG2 GLN 50 - HB3 GLN 19 lone 1 70 - 2 - HB2 ASP 65 - HB3 GLN 19 lone 1 77 - 1 - Peak 528 from cnoeabs.peaks (2.39, 1.98, 29.89 ppm; 2.82 A): 2 out of 10 assignments used, quality = 0.97: * HG3 GLN 19 + HB3 GLN 19 OK 92 100 - 92 - 3.0=83, 543/1.8=11...(17) HG2 GLN 19 + HB3 GLN 19 OK 69 75 - 91 - 3.0=83, 1.8/544=9...(17) HB2 PRO 100 - HB3 GLN 19 OK 27 87 - 32 - 2.3/524=4, 2804/3.0=3...(15) HG2 GLU 75 - HB3 GLN 19 lone 5 92 - 6 - HB2 PHE 41 - HB3 GLN 19 lone 3 99 - 3 - HB2 GLU 101 - HB3 GLN 19 lone 3 59 - 6 - HB3 LEU 17 - HB3 GLN 19 lone 3 75 - 4 - HG2 GLN 50 - HB3 GLN 19 lone 2 100 - 2 - HB2 GLN 81 - HB3 GLN 19 lone 1 63 - 2 - HG2 GLU 56 - HB3 GLN 19 lone 1 99 - 1 - Peak 531 from cnoeabs.peaks (7.31, 1.98, 29.89 ppm; 4.49 A): 1 out of 13 assignments used, quality = 0.97: * H ASN 20 + HB3 GLN 19 OK 97 100 - 97 - 4.6=94, 5.7/8858=16...(10) QD PHE 99 - HB3 GLN 19 OK 24 99 - 24 - 513/3.0=4, 549/3.0=3...(10) HE3 TRP 60 - HB3 GLN 19 OK 11 99 - 11 - 513/3.0=3, 10916/1.8=2...(4) QE PHE 104 - HB3 GLN 19 lone 7 100 - 7 - ~10860=2, 513/3.0=1 HE22 GLN 81 - HB3 GLN 19 lone 6 90 - 6 - HZ2 TRP 48 - HB3 GLN 19 lone 6 99 - 6 - HZ PHE 10 - HB3 GLN 19 lone 5 99 - 5 - 513/3.0=1 HZ3 TRP 42 - HB3 GLN 19 lone 5 85 - 5 - HE22 GLN 86 - HB3 GLN 19 lone 5 59 - 8 - HE3 TRP 80 - HB3 GLN 19 lone 4 99 - 5 - 513/3.0=1 QE PHE 79 - HB3 GLN 19 lone 4 100 - 4 - HH2 TRP 42 - HB3 GLN 19 lone 3 68 - 5 - HE3 TRP 48 - HB3 GLN 19 lone 2 59 - 3 - Peak 533 from cnoeabs.peaks (4.50, 2.42, 33.69 ppm; 3.07 A): 3 out of 33 assignments used, quality = 0.94: * HA GLN 19 + HG2 GLN 19 OK 80 100 - 80 - 3.8=55, 510/1.8=13...(16) HA GLN 19 + HG3 GLN 19 OK 59 75 - 78 - 3.8=55, 509/1.8=13...(16) HA PRO 100 + HG2 GLN 19 OK 28 100 - 28 - 2797/1.8=5, 10173/3.5=4...(9) HA PRO 100 - HG3 GLN 19 OK 18 75 - 24 - 10173/3.5=4, 524/3.0=4...(8) HA GLN 89 - HG2 GLN 19 OK 11 100 - 11 - 524/3.0=2, 515/3.0=1 HA GLN 19 - HG3 GLN 49 poor 9 51 - 17 - 3142/3.5=3, 509=3...(6) HA GLN 89 - HG3 GLN 19 poor 8 74 - 10 - 524/3.0=2, 515/3.0=1 HA LYS 88 - HG3 GLN 49 poor 5 51 - 11 - ~1380=3, ~1372=2...(4) HA TRP 60 - HG2 GLN 19 lone 4 97 - 4 - 524/3.0=1 HA LYS 88 - HG2 GLN 19 lone 4 100 - 4 - HA ALA 45 - HG2 GLN 19 lone 3 96 - 3 - HA TRP 60 - HG3 GLN 19 lone 3 69 - 4 - 524/3.0=1 HA LYS 88 - HG3 GLN 19 lone 3 75 - 4 - HA ASN 68 - HG3 GLN 49 lone 2 47 - 5 - ~6891=1, ~9360=1 HA ALA 45 - HG3 GLN 19 lone 2 68 - 3 - HA ASN 68 - HG2 GLN 19 lone 2 98 - 2 - HA ALA 45 - HG3 GLN 49 lone 2 45 - 3 - 4.9/553=1, ~9271=1 HA GLN 89 - HG3 GLN 49 lone 1 50 - 3 - HA ASN 68 - HG3 GLN 19 lone 1 70 - 2 - HA SER 9 - HG2 GLN 19 lone 1 82 - 1 - HA TYR 39 - HG3 GLN 49 lone 1 35 - 3 - HA TYR 39 - HG2 GLN 19 lone 1 81 - 1 - HA SER 4 - HG2 GLN 19 lone 1 100 - 1 - HA SER 107 - HG2 GLN 19 lone 1 96 - 1 - HA TRP 60 - HG3 GLN 49 lone 1 47 - 2 - HA TYR 39 - HG3 GLN 19 lone 1 54 - 1 - HA SER 9 - HG3 GLN 19 lone 1 55 - 1 - HA SER 4 - HG3 GLN 19 lone 1 75 - 1 - HA SER 107 - HG3 GLN 19 lone 1 69 - 1 - HA PRO 100 - HG3 GLN 49 lone 0 51 - 1 - HA SER 4 - HG3 GLN 49 lone 0 51 - 0 - HA SER 107 - HG3 GLN 49 lone 0 46 - 0 - HA SER 9 - HG3 GLN 49 lone 0 36 - 0 - Peak 534 from cnoeabs.peaks (2.26, 2.42, 33.69 ppm; 2.60 A): 3 out of 48 assignments used, quality = 0.96: * HB2 GLN 19 + HG2 GLN 19 OK 82 100 - 82 - 3.0=65, 1.8/527=12...(16) HB2 GLN 19 + HG3 GLN 19 OK 61 75 - 81 - 3.0=65, 1.8/528=9...(16) HB3 GLN 49 + HG3 GLN 49 OK 39 48 - 82 - 2.9=70, 1375/1.8=13...(17) HG2 GLN 49 - HG3 GLN 49 OK 27 27 - 100 - 1.8=100 HB3 GLN 49 - HG2 GLN 19 OK 14 98 - 14 - 1369=2, 1.8/1361=2...(4) HB2 GLN 86 - HG3 GLN 49 poor 10 51 - 19 - 1375/1.8=3, 518=3...(6) HB2 GLU 75 - HG3 GLN 49 poor 9 50 - 19 - 1375/1.8=2, 518=2...(7) HB3 GLU 75 - HG3 GLN 49 poor 9 49 - 18 - 1375/1.8=2, 518=2...(7) HB3 GLN 49 - HG3 GLN 19 poor 9 71 - 12 - 1369/1.8=2, ~1361=1, 525/3.0=1 HG2 GLN 49 - HG2 GLN 19 poor 9 65 - 13 - 1377=2, 2.9/1369=1...(4) HB2 GLU 75 - HG2 GLN 19 lone 8 99 - 8 - 518=1 HB3 GLU 75 - HG2 GLN 19 lone 8 99 - 8 - HB2 GLN 19 - HG3 GLN 49 poor 8 51 - 15 - 518=2, 1375/1.8=2...(7) HG2 GLN 89 - HG2 GLN 19 lone 7 96 - 7 - 525/3.0=1 HG3 GLN 89 - HG2 GLN 19 lone 6 84 - 7 - HB3 GLN 72 - HG2 GLN 19 lone 6 96 - 6 - HG2 GLN 86 - HG3 GLN 49 poor 6 40 - 14 - 1375/1.8=2, 3.0/518=1 HB2 GLU 75 - HG3 GLN 19 lone 5 73 - 7 - HB3 GLU 75 - HG3 GLN 19 lone 5 73 - 7 - HG2 GLN 89 - HG3 GLN 19 lone 5 68 - 7 - 525/3.0=1 HG2 GLN 49 - HG3 GLN 19 poor 5 42 - 11 - 1377/1.8=2 HB2 GLN 86 - HG2 GLN 19 lone 4 100 - 4 - HG2 GLN 89 - HG3 GLN 49 lone 4 45 - 9 - 1375/1.8=1 HG2 GLN 96 - HG2 GLN 19 lone 4 100 - 4 - HG3 GLN 89 - HG3 GLN 19 lone 4 56 - 7 - HB3 GLN 72 - HG3 GLN 19 lone 4 68 - 5 - HG3 GLN 89 - HG3 GLN 49 lone 3 37 - 9 - 1375/1.8=1 HG2 GLU 101 - HG2 GLN 19 lone 3 92 - 3 - HB2 GLN 86 - HG3 GLN 19 lone 3 75 - 4 - HG3 GLU 101 - HG2 GLN 19 lone 3 91 - 3 - HG3 GLU 54 - HG2 GLN 19 lone 3 100 - 3 - HG3 GLU 94 - HG2 GLN 19 lone 3 99 - 3 - HG2 GLN 86 - HG2 GLN 19 lone 3 88 - 3 - HG2 GLN 96 - HG3 GLN 19 lone 3 75 - 4 - HG2 GLN 72 - HG2 GLN 19 lone 3 73 - 4 - HG3 GLU 54 - HG3 GLN 49 lone 2 51 - 5 - HG3 GLU 54 - HG3 GLN 19 lone 2 75 - 3 - HB3 GLN 72 - HG3 GLN 49 lone 2 45 - 4 - HG3 GLU 94 - HG3 GLN 19 lone 2 73 - 2 - HG2 GLU 101 - HG3 GLN 19 lone 2 64 - 3 - HG3 GLU 101 - HG3 GLN 19 lone 2 63 - 3 - HG2 GLN 86 - HG3 GLN 19 lone 2 60 - 3 - HG2 GLN 72 - HG3 GLN 19 lone 2 48 - 3 - HG2 GLU 101 - HG3 GLN 49 lone 1 42 - 3 - HG3 GLU 101 - HG3 GLN 49 lone 1 41 - 3 - HG3 GLU 94 - HG3 GLN 49 lone 1 49 - 3 - HG2 GLN 96 - HG3 GLN 49 lone 1 51 - 2 - HG2 GLN 72 - HG3 GLN 49 lone 1 31 - 3 - Peak 535 from cnoeabs.peaks (1.98, 2.42, 33.69 ppm; 2.83 A): 2 out of 54 assignments used, quality = 0.98: * HB3 GLN 19 + HG2 GLN 19 OK 92 100 - 92 - 3.0=83, 528/1.8=15...(17) HB3 GLN 19 + HG3 GLN 19 OK 69 75 - 92 - 3.0=83, 527/1.8=14...(17) HB3 PRO 100 - HG2 GLN 19 OK 27 96 - 29 - 2813/1.8=3, 2.3/533=3...(11) HG3 PRO 100 - HG2 GLN 19 OK 18 94 - 20 - 2821/1.8=2, 508/3.8=2...(7) HG2 PRO 100 - HG2 GLN 19 OK 18 94 - 20 - 2821/1.8=2, 508/3.8=2...(7) HB3 PRO 100 - HG3 GLN 19 OK 16 69 - 24 - 508/3.8=2, 2.3/533=2...(9) HG3 PRO 100 - HG3 GLN 19 poor 10 66 - 16 - 508/3.8=2, 517/3.0=1, 3.8/533=1 HG2 PRO 100 - HG3 GLN 19 poor 10 66 - 16 - 508/3.8=2, 517/3.0=1, 3.8/533=1 HB3 GLN 19 - HG3 GLN 49 poor 10 51 - 19 - 527=3, 1.8/518=2...(6) HB3 GLN 89 - HG2 GLN 19 poor 9 84 - 11 - 3509/3.8=1 HB2 GLN 72 - HG2 GLN 19 lone 6 98 - 6 - HB3 GLN 89 - HG3 GLN 19 poor 6 56 - 10 - 3509/3.8=1 HB2 GLN 72 - HG3 GLN 19 lone 4 71 - 6 - HB2 GLU 94 - HG2 GLN 19 lone 3 100 - 3 - HB3 GLU 101 - HG2 GLN 19 lone 3 71 - 4 - HB2 GLU 54 - HG2 GLN 19 lone 3 88 - 3 - HB2 GLU 94 - HG3 GLN 19 lone 2 75 - 3 - HB2 GLN 72 - HG3 GLN 49 lone 2 48 - 4 - HB2 GLU 54 - HG3 GLN 19 lone 2 60 - 3 - HB3 GLU 101 - HG3 GLN 19 lone 2 46 - 3 - HB VAL 69 - HG2 GLN 19 lone 2 99 - 1 - HB3 GLN 27 - HG2 GLN 19 lone 2 100 - 1 - HB2 GLN 27 - HG2 GLN 19 lone 1 100 - 1 - HB3 GLN 27 - HG3 GLN 49 lone 2 51 - 3 - HB2 GLN 27 - HG3 GLN 49 lone 2 51 - 3 - HB2 GLU 54 - HG3 GLN 49 lone 1 40 - 4 - HB ILE 90 - HG2 GLN 19 lone 1 100 - 1 - HB3 GLN 89 - HG3 GLN 49 lone 1 37 - 4 - HB2 LYS 31 - HG2 GLN 19 lone 1 100 - 1 - HB2 GLU 94 - HG3 GLN 49 lone 1 51 - 2 - HG13 ILE 90 - HG2 GLN 19 lone 1 84 - 1 - HB VAL 69 - HG3 GLN 19 lone 1 73 - 1 - HB3 GLN 27 - HG3 GLN 19 lone 1 75 - 1 - HB2 GLN 27 - HG3 GLN 19 lone 1 75 - 1 - HB ILE 90 - HG3 GLN 19 lone 1 74 - 1 - HB2 LYS 31 - HG3 GLN 19 lone 1 75 - 1 - HB3 GLU 63 - HG3 GLN 49 lone 1 26 - 3 - HB VAL 69 - HG3 GLN 49 lone 1 50 - 2 - HB3 LEU 70 - HG2 GLN 19 lone 1 75 - 1 - HG13 ILE 90 - HG3 GLN 19 lone 1 56 - 1 - HB3 GLU 101 - HG3 GLN 49 lone 1 30 - 2 - HB VAL 6 - HG2 GLN 19 lone 1 97 - 1 - HB VAL 6 - HG3 GLN 19 lone 0 69 - 1 - HB3 LEU 70 - HG3 GLN 19 lone 0 49 - 1 - HB3 LEU 70 - HG3 GLN 49 lone 0 32 - 1 - HB3 GLU 63 - HG2 GLN 19 lone 0 63 - 1 - HG13 ILE 90 - HG3 GLN 49 lone 0 37 - 1 - HB2 LYS 31 - HG3 GLN 49 lone 0 51 - 1 - HB ILE 90 - HG3 GLN 49 lone 0 50 - 1 - HB3 PRO 100 - HG3 GLN 49 lone 0 46 - 1 - HG2 PRO 100 - HG3 GLN 49 lone 0 44 - 1 - HG3 PRO 100 - HG3 GLN 49 lone 0 44 - 1 - HB3 GLU 63 - HG3 GLN 19 lone 0 41 - 1 - HB VAL 6 - HG3 GLN 49 lone 0 47 - 0 - Peak 536 from cnoeabs.peaks (2.42, 2.42, 33.69 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 19 + HG2 GLN 19 OK 100 100 - 100 HG3 GLN 19 + HG3 GLN 19 OK 49 49 - 100 HG3 GLN 49 - HG3 GLN 49 OK 38 38 - 100 Peak 537 from cnoeabs.peaks (2.39, 2.42, 33.69 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: HG3 GLN 19 + HG3 GLN 19 OK 75 75 - 100 HG2 GLN 19 + HG2 GLN 19 OK 75 75 - 100 Reference assignment not found: HG3 GLN 19 - HG2 GLN 19 Peak 538 from cnoeabs.peaks (7.63, 2.42, 33.69 ppm; 3.98 A): 3 out of 27 assignments used, quality = 1.00: * HE21 GLN 19 + HG2 GLN 19 OK 100 100 - 100 - 3.5=100 HE21 GLN 19 + HG3 GLN 19 OK 75 75 - 100 - 3.5=100 HD21 ASN 20 + HG2 GLN 19 OK 59 100 - 59 - ~8858=15, ~8857=13...(14) HD21 ASN 20 - HG3 GLN 19 OK 41 75 - 56 - ~8858=15, ~8857=13...(13) HE22 GLN 96 - HG2 GLN 19 OK 11 99 - 12 - 10958/5.0=2, 8856/3.8=2 HE22 GLN 96 - HG3 GLN 19 poor 8 73 - 11 - 10958/5.0=2, 8856/3.8=2 HD21 ASN 108 - HG2 GLN 19 lone 6 99 - 6 - 7334/3.5=3 HE21 GLN 19 - HG3 GLN 49 poor 6 51 - 11 - 4.5/527=2, 5.1/509=1...(7) H GLU 94 - HG2 GLN 19 lone 6 96 - 6 - 8856/3.8=1, 7184/3.0=1 H GLU 54 - HG2 GLN 19 lone 5 100 - 5 - 8856/3.8=1 HD21 ASN 20 - HG3 GLN 49 poor 5 51 - 10 - 3.5/560=1, 6250=1 H GLU 54 - HG3 GLN 49 lone 4 50 - 9 - 6677/4.0=3 HD21 ASN 108 - HG3 GLN 19 lone 4 72 - 6 - 7334/3.5=3 H GLU 94 - HG3 GLN 19 lone 4 69 - 5 - 8856/3.8=1, 7184/3.0=1 H GLU 54 - HG3 GLN 19 lone 4 74 - 5 - 8856/3.8=1 HE22 GLN 96 - HG3 GLN 49 lone 3 49 - 5 - H GLU 94 - HG3 GLN 49 lone 2 46 - 5 - 1447/4.0=2, 7184/2.9=1 H LYS 84 - HG2 GLN 19 lone 2 82 - 3 - H ASN 68 - HG2 GLN 19 lone 2 63 - 3 - H ASN 68 - HG3 GLN 49 lone 2 26 - 7 - 6891/3.5=4 H LYS 84 - HG3 GLN 19 lone 1 55 - 2 - H ASN 68 - HG3 GLN 19 lone 1 41 - 3 - H LYS 84 - HG3 GLN 49 lone 1 36 - 3 - 6677/4.0=1 H ARG 44 - HG3 GLN 19 lone 1 41 - 3 - H ARG 44 - HG2 GLN 19 lone 1 63 - 1 - HD21 ASN 108 - HG3 GLN 49 lone 1 49 - 1 - H ARG 44 - HG3 GLN 49 lone 0 26 - 1 - Peak 540 from cnoeabs.peaks (7.31, 2.42, 33.69 ppm; 4.24 A): 2 out of 39 assignments used, quality = 0.94: * H ASN 20 + HG2 GLN 19 OK 84 100 - 84 - 5.0=61, 531/3.0=16...(12) H ASN 20 + HG3 GLN 19 OK 61 75 - 81 - 5.0=61, 531/3.0=16...(9) QD PHE 99 - HG2 GLN 19 OK 17 99 - 17 - 531/3.0=4, 513/3.8=3...(4) QD PHE 99 - HG3 GLN 19 OK 12 72 - 17 - 531/3.0=4, 513/3.8=3...(4) H ASN 20 - HG3 GLN 49 poor 9 51 - 17 - 6242=3, 3.6/509=3...(8) HE3 TRP 60 - HG2 GLN 19 lone 8 99 - 9 - 513/3.8=2, 531/3.0=2 QD PHE 99 - HG3 GLN 49 poor 8 49 - 16 - 10729/2.9=2, 10732/4.0=2...(6) HE3 TRP 80 - HG3 GLN 49 poor 7 49 - 15 - 11240/3.5=8, 11172/4.0=3 HE22 GLN 86 - HG3 GLN 49 poor 7 24 - 28 - ~1378=6, 7518/1.8=3...(11) HE3 TRP 60 - HG3 GLN 19 lone 6 72 - 8 - 513/3.8=2, 531/3.0=2 QE PHE 104 - HG2 GLN 19 lone 5 100 - 5 - ~10860=1, 531/3.0=1, 513/3.8=1 HE22 GLN 81 - HG2 GLN 19 lone 5 90 - 5 - HZ2 TRP 48 - HG2 GLN 19 lone 5 99 - 5 - HZ PHE 10 - HG2 GLN 19 lone 5 99 - 5 - HE3 TRP 80 - HG2 GLN 19 lone 4 99 - 4 - 513/3.8=1 HZ PHE 10 - HG3 GLN 49 lone 4 49 - 8 - ~10929=2, 3.8/10728=2...(4) QE PHE 104 - HG3 GLN 19 lone 4 75 - 5 - ~10860=1, 531/3.0=1, 513/3.8=1 HZ3 TRP 42 - HG2 GLN 19 lone 4 85 - 4 - HE3 TRP 48 - HG3 GLN 49 poor 4 24 - 15 - 9296/4.0=6, 9352/4.9=4...(5) HE22 GLN 81 - HG3 GLN 19 lone 3 61 - 5 - HZ2 TRP 48 - HG3 GLN 19 lone 3 73 - 4 - HE22 GLN 86 - HG2 GLN 19 lone 3 59 - 5 - QE PHE 79 - HG2 GLN 19 lone 3 100 - 3 - HE3 TRP 60 - HG3 GLN 49 lone 3 48 - 5 - 10916/2.9=1, 9352/4.9=1 HZ PHE 10 - HG3 GLN 19 lone 3 73 - 4 - HE3 TRP 80 - HG3 GLN 19 lone 2 72 - 3 - 513/3.8=1 HH2 TRP 42 - HG2 GLN 19 lone 2 68 - 4 - HZ3 TRP 42 - HG3 GLN 19 lone 2 58 - 4 - QE PHE 79 - HG3 GLN 49 lone 2 51 - 4 - HE3 TRP 48 - HG2 GLN 19 lone 2 59 - 3 - QE PHE 79 - HG3 GLN 19 lone 2 75 - 3 - HE22 GLN 86 - HG3 GLN 19 lone 2 38 - 5 - HZ2 TRP 48 - HG3 GLN 49 lone 2 49 - 4 - 9352/4.9=1 HH2 TRP 42 - HG3 GLN 19 lone 1 43 - 3 - QE PHE 104 - HG3 GLN 49 lone 1 51 - 2 - HZ3 TRP 42 - HG3 GLN 49 lone 1 38 - 3 - HE3 TRP 48 - HG3 GLN 19 lone 1 38 - 3 - HE22 GLN 81 - HG3 GLN 49 lone 1 41 - 2 - HH2 TRP 42 - HG3 GLN 49 lone 1 28 - 2 - Peak 542 from cnoeabs.peaks (4.50, 2.39, 33.69 ppm; 3.16 A): 3 out of 22 assignments used, quality = 0.96: * HA GLN 19 + HG3 GLN 19 OK 83 100 - 83 - 3.8=60, 509/1.8=14...(16) HA GLN 19 + HG2 GLN 19 OK 61 75 - 82 - 3.8=60, 510/1.8=14...(16) HA PRO 100 + HG3 GLN 19 OK 32 100 - 33 - 2797=6, 10173/3.5=5...(14) HA PRO 100 - HG2 GLN 19 OK 21 75 - 29 - 2797/1.8=5, 10173/3.5=5...(9) HA GLN 89 - HG3 GLN 19 OK 12 100 - 12 - 524/3.0=3, 515/3.0=1 HA GLN 89 - HG2 GLN 19 poor 8 74 - 11 - 524/3.0=3, 515/3.0=1 HA TRP 60 - HG3 GLN 19 lone 5 97 - 5 - 524/3.0=1 HA LYS 88 - HG3 GLN 19 lone 4 100 - 4 - HA ALA 45 - HG3 GLN 19 lone 3 96 - 4 - 2.1/8299=1 HA TRP 60 - HG2 GLN 19 lone 3 69 - 4 - 524/3.0=1 HA LYS 88 - HG2 GLN 19 lone 3 75 - 4 - HA ALA 45 - HG2 GLN 19 lone 2 68 - 3 - HA ASN 68 - HG3 GLN 19 lone 2 98 - 2 - HA ASN 68 - HG2 GLN 19 lone 1 70 - 2 - HA SER 9 - HG3 GLN 19 lone 1 82 - 1 - HA TYR 39 - HG3 GLN 19 lone 1 81 - 1 - HA SER 4 - HG3 GLN 19 lone 1 100 - 1 - HA SER 107 - HG3 GLN 19 lone 1 96 - 1 - HA SER 9 - HG2 GLN 19 lone 1 55 - 1 - HA TYR 39 - HG2 GLN 19 lone 1 54 - 1 - HA SER 4 - HG2 GLN 19 lone 1 75 - 1 - HA SER 107 - HG2 GLN 19 lone 1 69 - 1 - Peak 543 from cnoeabs.peaks (2.26, 2.39, 33.69 ppm; 2.64 A): 3 out of 32 assignments used, quality = 0.95: * HB2 GLN 19 + HG3 GLN 19 OK 84 100 - 84 - 3.0=68, 1.8/528=13...(16) HB2 GLN 19 + HG2 GLN 19 OK 62 75 - 83 - 3.0=68, 1.8/528=10...(16) HB3 GLN 49 + HG3 GLN 19 OK 13 98 - 13 - 1369/1.8=2, ~1361=1, 525/3.0=1 HB2 GLU 75 - HG3 GLN 19 lone 8 99 - 8 - HB3 GLU 75 - HG3 GLN 19 lone 8 99 - 8 - HG2 GLN 49 - HG3 GLN 19 poor 8 65 - 12 - 1377/1.8=2 HG2 GLN 89 - HG3 GLN 19 lone 7 96 - 8 - 525/3.0=1 HB3 GLN 72 - HG3 GLN 19 lone 6 96 - 6 - HB3 GLN 49 - HG2 GLN 19 lone 6 71 - 9 - 525/3.0=1 HG3 GLN 89 - HG3 GLN 19 lone 6 84 - 7 - HB2 GLU 75 - HG2 GLN 19 lone 6 73 - 7 - HB3 GLU 75 - HG2 GLN 19 lone 5 73 - 7 - HG2 GLN 89 - HG2 GLN 19 lone 5 68 - 7 - 525/3.0=1 HB2 GLN 86 - HG3 GLN 19 lone 4 100 - 4 - HG2 GLN 96 - HG3 GLN 19 lone 4 100 - 4 - HB3 GLN 72 - HG2 GLN 19 lone 4 68 - 6 - HG3 GLN 89 - HG2 GLN 19 lone 4 56 - 7 - HG2 GLU 101 - HG3 GLN 19 lone 4 92 - 4 - HG3 GLU 101 - HG3 GLN 19 lone 3 91 - 4 - HG2 GLN 49 - HG2 GLN 19 lone 3 42 - 8 - HG3 GLU 54 - HG3 GLN 19 lone 3 100 - 3 - HB2 GLN 86 - HG2 GLN 19 lone 3 75 - 4 - HG2 GLN 72 - HG3 GLN 19 lone 3 73 - 4 - HG3 GLU 94 - HG3 GLN 19 lone 3 99 - 3 - HG2 GLN 96 - HG2 GLN 19 lone 3 75 - 4 - HG2 GLN 86 - HG3 GLN 19 lone 2 88 - 3 - HG2 GLU 101 - HG2 GLN 19 lone 2 64 - 3 - HG3 GLU 54 - HG2 GLN 19 lone 2 75 - 3 - HG3 GLU 101 - HG2 GLN 19 lone 2 63 - 3 - HG3 GLU 94 - HG2 GLN 19 lone 2 73 - 3 - HG2 GLN 86 - HG2 GLN 19 lone 2 60 - 3 - HG2 GLN 72 - HG2 GLN 19 lone 2 48 - 3 - Peak 544 from cnoeabs.peaks (1.98, 2.39, 33.69 ppm; 2.78 A): 2 out of 36 assignments used, quality = 0.97: * HB3 GLN 19 + HG3 GLN 19 OK 90 100 - 90 - 3.0=79, 527/1.8=14...(17) HB3 GLN 19 + HG2 GLN 19 OK 67 75 - 90 - 3.0=79, 528/1.8=14...(17) HB3 PRO 100 - HG3 GLN 19 OK 28 96 - 29 - 2813=4, 2.3/2797=3...(13) HG3 PRO 100 - HG3 GLN 19 OK 20 94 - 21 - 2.3/2813=3, 2829=2...(8) HG2 PRO 100 - HG3 GLN 19 OK 20 94 - 21 - 2.3/2813=3, 2821=2...(8) HB3 PRO 100 - HG2 GLN 19 OK 18 69 - 27 - 2813/1.8=3, 508/3.8=2...(11) HG3 PRO 100 - HG2 GLN 19 OK 12 66 - 19 - 2829/1.8=2, 508/3.8=2...(7) HG2 PRO 100 - HG2 GLN 19 OK 12 66 - 19 - 2821/1.8=2, 508/3.8=2...(7) HB3 GLN 89 - HG3 GLN 19 poor 9 84 - 11 - 3509/3.8=1 HB2 GLN 72 - HG3 GLN 19 lone 6 98 - 6 - HB3 GLN 89 - HG2 GLN 19 poor 6 56 - 10 - 3509/3.8=1 HB2 GLN 72 - HG2 GLN 19 lone 4 71 - 6 - HB3 GLU 101 - HG3 GLN 19 lone 3 71 - 5 - HB2 GLU 94 - HG3 GLN 19 lone 3 100 - 3 - HB2 GLU 54 - HG3 GLN 19 lone 3 88 - 3 - HB2 GLU 94 - HG2 GLN 19 lone 2 75 - 3 - HB3 GLN 27 - HG3 GLN 19 lone 2 100 - 2 - HB2 GLN 27 - HG3 GLN 19 lone 2 100 - 2 - HB2 GLU 54 - HG2 GLN 19 lone 2 60 - 3 - HB3 GLU 101 - HG2 GLN 19 lone 2 46 - 3 - HB VAL 69 - HG3 GLN 19 lone 1 99 - 1 - HB ILE 90 - HG3 GLN 19 lone 1 100 - 1 - HB2 LYS 31 - HG3 GLN 19 lone 1 100 - 1 - HG13 ILE 90 - HG3 GLN 19 lone 1 84 - 1 - HB3 GLN 27 - HG2 GLN 19 lone 1 75 - 1 - HB VAL 69 - HG2 GLN 19 lone 1 73 - 1 - HB2 GLN 27 - HG2 GLN 19 lone 1 75 - 1 - HB ILE 90 - HG2 GLN 19 lone 1 74 - 1 - HB2 LYS 31 - HG2 GLN 19 lone 1 75 - 1 - HB3 LEU 70 - HG3 GLN 19 lone 1 75 - 1 - HG13 ILE 90 - HG2 GLN 19 lone 1 56 - 1 - HB VAL 6 - HG3 GLN 19 lone 1 97 - 1 - HB3 LEU 70 - HG2 GLN 19 lone 0 49 - 1 - HB VAL 6 - HG2 GLN 19 lone 0 69 - 1 - HB3 GLU 63 - HG3 GLN 19 lone 0 63 - 1 - HB3 GLU 63 - HG2 GLN 19 lone 0 41 - 1 - Peak 545 from cnoeabs.peaks (2.42, 2.39, 33.69 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: HG3 GLN 19 + HG3 GLN 19 OK 75 75 - 100 HG2 GLN 19 + HG2 GLN 19 OK 75 75 - 100 Reference assignment not found: HG2 GLN 19 - HG3 GLN 19 Peak 546 from cnoeabs.peaks (2.39, 2.39, 33.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 19 + HG3 GLN 19 OK 100 100 - 100 HG2 GLN 19 + HG2 GLN 19 OK 49 49 - 100 Peak 547 from cnoeabs.peaks (7.63, 2.39, 33.69 ppm; 4.22 A): 3 out of 18 assignments used, quality = 1.00: * HE21 GLN 19 + HG3 GLN 19 OK 100 100 - 100 - 3.5=100 HE21 GLN 19 + HG2 GLN 19 OK 75 75 - 100 - 3.5=100 HD21 ASN 20 + HG3 GLN 19 OK 61 100 - 61 - ~8858=17, ~8857=14...(13) HD21 ASN 20 - HG2 GLN 19 OK 43 75 - 58 - ~8858=17, ~8857=14...(14) HE22 GLN 96 - HG3 GLN 19 OK 13 99 - 13 - 10958/5.0=3, 8856/3.8=2 HE22 GLN 96 - HG2 GLN 19 poor 9 73 - 12 - 10958/5.0=3, 8856/3.8=2 HD21 ASN 108 - HG3 GLN 19 lone 7 99 - 7 - 7334/3.5=3 H GLU 54 - HG3 GLN 19 lone 6 100 - 6 - 8856/3.8=1 H GLU 94 - HG3 GLN 19 lone 6 96 - 6 - 8856/3.8=1, 7184/3.0=1 HD21 ASN 108 - HG2 GLN 19 lone 5 72 - 7 - 7334/3.5=3 H GLU 94 - HG2 GLN 19 lone 4 69 - 6 - 8856/3.8=1, 7184/3.0=1 H GLU 54 - HG2 GLN 19 lone 4 74 - 5 - 8856/3.8=1 H ARG 44 - HG3 GLN 19 lone 3 63 - 5 - 3.9/10896=1 H LYS 84 - HG3 GLN 19 lone 3 82 - 3 - H ASN 68 - HG3 GLN 19 lone 2 63 - 4 - H LYS 84 - HG2 GLN 19 lone 2 55 - 3 - H ASN 68 - HG2 GLN 19 lone 1 41 - 3 - H ARG 44 - HG2 GLN 19 lone 1 41 - 2 - Peak 549 from cnoeabs.peaks (7.31, 2.39, 33.69 ppm; 4.26 A): 2 out of 26 assignments used, quality = 0.93: * H ASN 20 + HG3 GLN 19 OK 82 100 - 82 - 5.0=62, 531/3.0=16...(9) H ASN 20 + HG2 GLN 19 OK 62 75 - 82 - 5.0=62, 531/3.0=16...(12) QD PHE 99 - HG3 GLN 19 OK 20 99 - 20 - 531/3.0=4, 513/3.8=3...(6) QD PHE 99 - HG2 GLN 19 OK 11 72 - 16 - 531/3.0=4, 513/3.8=3...(4) HE3 TRP 60 - HG3 GLN 19 lone 8 99 - 8 - 513/3.8=2, 10916/3.0=2 HE3 TRP 60 - HG2 GLN 19 lone 6 72 - 8 - 513/3.8=2, 10916/3.0=2 HE22 GLN 81 - HG3 GLN 19 lone 6 90 - 6 - QE PHE 104 - HG3 GLN 19 lone 5 100 - 5 - ~10860=1, 531/3.0=1, 513/3.8=1 HZ2 TRP 48 - HG3 GLN 19 lone 5 99 - 5 - QE PHE 104 - HG2 GLN 19 lone 4 75 - 5 - ~10860=1, 531/3.0=1, 513/3.8=1 HZ PHE 10 - HG3 GLN 19 lone 4 99 - 4 - HE3 TRP 80 - HG3 GLN 19 lone 4 99 - 4 - 513/3.8=1 HZ3 TRP 42 - HG3 GLN 19 lone 4 85 - 4 - HE22 GLN 81 - HG2 GLN 19 lone 3 61 - 5 - HZ2 TRP 48 - HG2 GLN 19 lone 3 73 - 4 - HE22 GLN 86 - HG3 GLN 19 lone 3 59 - 5 - HZ PHE 10 - HG2 GLN 19 lone 3 73 - 4 - QE PHE 79 - HG3 GLN 19 lone 3 100 - 3 - HE3 TRP 80 - HG2 GLN 19 lone 3 72 - 4 - 513/3.8=1 HZ3 TRP 42 - HG2 GLN 19 lone 2 58 - 4 - HH2 TRP 42 - HG3 GLN 19 lone 2 68 - 3 - QE PHE 79 - HG2 GLN 19 lone 2 75 - 3 - HE22 GLN 86 - HG2 GLN 19 lone 2 38 - 5 - HE3 TRP 48 - HG3 GLN 19 lone 2 59 - 3 - HH2 TRP 42 - HG2 GLN 19 lone 1 43 - 3 - HE3 TRP 48 - HG2 GLN 19 lone 1 38 - 3 - Peak 550 from cnoeabs.peaks (7.31, 5.11, 51.97 ppm; 4.13 A): 2 out of 26 assignments used, quality = 1.00: * H ASN 20 + HA ASN 20 OK 100 100 - 100 - 3.0=100 QD PHE 99 + HA ASN 20 OK 55 99 - 55 - 5707=11, 2.7/3800=8...(17) HE3 TRP 80 - HA ASN 20 OK 19 99 - 19 - 5.0/10512=7, 4.3/10726=6...(5) H ASN 20 - HA ASP 46 OK 19 77 - 24 - 6240=4, 9264/3.6=4...(11) HZ3 TRP 42 - HA ASP 46 OK 17 59 - 29 - 10409=8, 2.5/9262=8...(6) HZ3 TRP 42 - HA ASN 20 OK 12 85 - 14 - 2.5/10410=3, 10409=2...(5) QE PHE 104 - HA ASN 20 OK 12 100 - 12 - ~8114=2, 557/2.9=1 QD PHE 99 - HA ASP 46 OK 10 74 - 13 - 5707=2, 2.7/3800=2...(6) HH2 TRP 42 - HA ASN 20 poor 8 68 - 12 - 4.3/10410=3, 2.4/10409=2 HH2 TRP 42 - HA ASP 46 poor 8 44 - 17 - 2.4/10409=9, 4.3/10410=7 QE PHE 79 - HA ASN 20 lone 5 100 - 5 - HE22 GLN 81 - HA ASN 20 lone 4 90 - 4 - HZ PHE 10 - HA ASN 20 lone 3 99 - 3 - HE3 TRP 80 - HA ASP 46 lone 3 74 - 4 - 4.3/11243=1 HE3 TRP 60 - HA ASN 20 lone 3 99 - 3 - HZ2 TRP 48 - HA ASN 20 lone 3 99 - 3 - QE PHE 104 - HA ASP 46 lone 2 77 - 3 - HZ2 TRP 48 - HA ASP 46 lone 2 74 - 3 - 9264/3.6=1 QE PHE 79 - HA ASP 46 lone 2 76 - 2 - HZ PHE 10 - HA ASP 46 lone 2 74 - 2 - HE3 TRP 48 - HA ASN 20 lone 1 59 - 2 - HE3 TRP 60 - HA ASP 46 lone 1 73 - 1 - HE22 GLN 86 - HA ASN 20 lone 1 59 - 2 - HE22 GLN 81 - HA ASP 46 lone 1 63 - 2 - HE3 TRP 48 - HA ASP 46 lone 0 39 - 1 - HE22 GLN 86 - HA ASP 46 lone 0 39 - 1 - Peak 551 from cnoeabs.peaks (5.11, 5.11, 51.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 20 + HA ASN 20 OK 100 100 - 100 HA ASP 46 + HA ASP 46 OK 63 63 - 100 Peak 552 from cnoeabs.peaks (2.21, 5.11, 51.97 ppm; 4.13 A): 1 out of 18 assignments used, quality = 1.00: * HB2 ASN 20 + HA ASN 20 OK 100 100 - 100 - 2.9=100 HG3 GLN 96 - HA ASN 20 OK 34 99 - 34 - 566/2.9=5, 6241/3.0=5...(17) HB VAL 102 - HA ASN 20 OK 28 91 - 32 - ~8595=4, 566/2.9=4...(14) HB2 ASN 20 - HA ASP 46 OK 18 77 - 23 - 558=5, 1.8/565=4...(12) HG3 GLN 89 - HA ASN 20 OK 12 84 - 14 - 6241/3.0=2, ~8115=2...(5) HG2 GLN 89 - HA ASN 20 poor 8 65 - 13 - ~8115=2, 6241/3.0=2...(4) HB2 PRO 35 - HA ASN 20 lone 5 82 - 6 - 6261/3.6=1 HG3 GLN 27 - HA ASN 20 lone 5 84 - 5 - 6241/3.0=1 HG3 GLN 27 - HA ASP 46 lone 4 58 - 7 - ~733=1, ~9277=1...(4) HB VAL 102 - HA ASP 46 lone 3 64 - 4 - HG3 GLN 96 - HA ASP 46 lone 2 74 - 3 - HG2 GLU 63 - HA ASN 20 lone 2 63 - 2 - HG3 GLU 63 - HA ASN 20 lone 1 61 - 2 - HB2 PRO 35 - HA ASP 46 lone 1 56 - 2 - HG2 GLU 63 - HA ASP 46 lone 1 41 - 3 - HG3 GLU 63 - HA ASP 46 lone 1 40 - 3 - HG3 GLN 89 - HA ASP 46 lone 1 58 - 2 - HG2 GLN 89 - HA ASP 46 lone 1 43 - 2 - Peak 553 from cnoeabs.peaks (2.45, 5.11, 51.97 ppm; 3.85 A): 1 out of 16 assignments used, quality = 1.00: * HB3 ASN 20 + HA ASN 20 OK 100 100 - 100 - 2.9=100 HG2 GLN 19 - HA ASN 20 OK 45 90 - 50 - 6242/3.0=9, 560/2.9=7...(15) HG3 GLN 49 - HA ASP 46 OK 36 76 - 48 - 9375/3.0=8, ~9277=7...(13) HE3 LYS 98 - HA ASN 20 OK 17 100 - 17 - 6242/3.0=2, 560/2.9=2...(7) HE2 LYS 98 - HA ASN 20 OK 17 100 - 17 - 6242/3.0=2, 560/2.9=2...(7) HB3 ASN 20 - HA ASP 46 OK 16 77 - 20 - 565=4, 1.8/558=4...(10) HE3 LYS 13 - HA ASP 46 OK 14 43 - 33 - 1.8/1324=5, ~6556=4...(16) HG3 GLN 49 - HA ASN 20 OK 10 100 - 10 - 6242/3.0=2, 560/2.9=2 HB2 ASP 65 - HA ASN 20 lone 4 99 - 4 - HB2 ASP 53 - HA ASN 20 lone 3 73 - 4 - HG2 GLN 19 - HA ASP 46 lone 3 63 - 5 - 5.0/6240=2 HB2 ASP 65 - HA ASP 46 lone 3 75 - 4 - HB2 ASP 53 - HA ASP 46 lone 2 49 - 4 - HE3 LYS 13 - HA ASN 20 lone 2 65 - 3 - HE3 LYS 98 - HA ASP 46 lone 1 77 - 2 - HE2 LYS 98 - HA ASP 46 lone 1 76 - 1 - Peak 554 from cnoeabs.peaks (7.63, 5.11, 51.97 ppm; 4.47 A): 2 out of 14 assignments used, quality = 1.00: * HD21 ASN 20 + HA ASN 20 OK 100 100 - 100 - 4.4=100 HE21 GLN 19 + HA ASN 20 OK 54 100 - 55 - 6251/4.4=10, 561/2.9=9...(10) HE22 GLN 96 - HA ASN 20 OK 34 100 - 34 - 561/2.9=6, 568/2.9=5...(12) HD21 ASN 20 - HA ASP 46 OK 10 77 - 13 - 3.5/558=3, 3.5/565=3...(5) H GLU 54 - HA ASN 20 lone 5 100 - 5 - HD21 ASN 108 - HA ASN 20 lone 5 100 - 5 - 568/2.9=1 H GLU 54 - HA ASP 46 lone 5 76 - 6 - 6683/3.0=2, 6690/3.0=1 H GLU 94 - HA ASN 20 lone 4 98 - 4 - HE21 GLN 19 - HA ASP 46 lone 3 76 - 3 - H LYS 84 - HA ASN 20 lone 3 87 - 3 - HE22 GLN 96 - HA ASP 46 lone 2 76 - 3 - H LYS 84 - HA ASP 46 lone 1 60 - 2 - H GLU 94 - HA ASP 46 lone 1 72 - 1 - HD21 ASN 108 - HA ASP 46 lone 1 75 - 1 - Peak 556 from cnoeabs.peaks (8.68, 5.11, 51.97 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 21 + HA ASN 20 OK 100 100 - 100 - 3.6=100 H VAL 21 - HA ASP 46 poor 10 77 - 12 - 6260=4, 4.4/558=2...(5) H GLY 106 - HA ASN 20 lone 5 95 - 5 - 563/2.9=2, 570/2.9=2, 6245/3.0=1 H GLY 106 - HA ASP 46 lone 1 68 - 1 - Peak 557 from cnoeabs.peaks (7.31, 2.21, 45.42 ppm; 4.59 A): 2 out of 13 assignments used, quality = 1.00: * H ASN 20 + HB2 ASN 20 OK 100 100 - 100 - 4.1=100 QD PHE 99 + HB2 ASN 20 OK 49 99 - 50 - 10730=11, 5707/2.9=9...(11) HZ3 TRP 42 - HB2 ASN 20 OK 13 85 - 15 - 10409/2.9=4, ~10410=3...(5) QE PHE 104 - HB2 ASN 20 lone 10 100 - 10 - 550/2.9=1, 10874=1 HE3 TRP 80 - HB2 ASN 20 lone 9 99 - 9 - 4.3/8112=5, 550/2.9=2 HH2 TRP 42 - HB2 ASN 20 poor 8 68 - 11 - ~10409=3, ~10409=2, ~9265=2 QE PHE 79 - HB2 ASN 20 lone 4 100 - 4 - HE3 TRP 60 - HB2 ASN 20 lone 4 99 - 4 - HE22 GLN 81 - HB2 ASN 20 lone 3 90 - 4 - HZ2 TRP 48 - HB2 ASN 20 lone 3 99 - 3 - HZ PHE 10 - HB2 ASN 20 lone 3 99 - 3 - HE3 TRP 48 - HB2 ASN 20 lone 2 59 - 3 - HE22 GLN 86 - HB2 ASN 20 lone 1 59 - 2 - Peak 558 from cnoeabs.peaks (5.11, 2.21, 45.42 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: * HA ASN 20 + HB2 ASN 20 OK 100 100 - 100 - 2.9=100 HA PHE 99 + HB2 ASN 20 OK 48 100 - 48 - 565/1.8=10, 6240/4.1=7...(14) HA VAL 25 - HB2 ASN 20 OK 24 100 - 24 - 565/1.8=5, 3.2/8595=4...(10) HA ASP 46 - HB2 ASN 20 OK 21 90 - 24 - 565/1.8=4, 552=4...(12) Peak 559 from cnoeabs.peaks (2.21, 2.21, 45.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 20 + HB2 ASN 20 OK 100 100 - 100 Peak 560 from cnoeabs.peaks (2.45, 2.21, 45.42 ppm; 3.36 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ASN 20 + HB2 ASN 20 OK 100 100 - 100 - 1.8=100 HG2 GLN 19 - HB2 ASN 20 OK 38 90 - 42 - 3.5/8112=7, 5.0/6241=6...(16) HE3 LYS 98 - HB2 ASN 20 lone 10 100 - 10 - 553/2.9=1, 6242/4.1=1 HE2 LYS 98 - HB2 ASN 20 lone 10 100 - 10 - 553/2.9=1, 6242/4.1=1 HG3 GLN 49 - HB2 ASN 20 lone 8 100 - 8 - 6242/4.1=1 HB2 ASP 65 - HB2 ASN 20 lone 4 99 - 4 - HB2 ASP 53 - HB2 ASN 20 lone 3 73 - 4 - HE3 LYS 13 - HB2 ASN 20 lone 1 65 - 2 - Peak 561 from cnoeabs.peaks (7.63, 2.21, 45.42 ppm; 4.28 A): 2 out of 7 assignments used, quality = 1.00: * HD21 ASN 20 + HB2 ASN 20 OK 100 100 - 100 - 3.5=100 HE21 GLN 19 + HB2 ASN 20 OK 61 100 - 62 - 1.7/8112=15, 6251/3.5=12...(11) HE22 GLN 96 - HB2 ASN 20 OK 39 100 - 39 - 7228=6, 568/1.8=5...(15) HD21 ASN 108 - HB2 ASN 20 lone 6 100 - 6 - 568/1.8=1 H GLU 54 - HB2 ASN 20 lone 5 100 - 5 - 568/1.8=1 H GLU 94 - HB2 ASN 20 lone 4 98 - 4 - H LYS 84 - HB2 ASN 20 lone 4 87 - 4 - Peak 562 from cnoeabs.peaks (6.53, 2.21, 45.42 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 20 + HB2 ASN 20 OK 100 100 - 100 - 3.5=100 Peak 563 from cnoeabs.peaks (8.68, 2.21, 45.42 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 21 + HB2 ASN 20 OK 100 100 - 100 - 4.4=100 H GLY 106 - HB2 ASN 20 lone 8 95 - 8 - 570/1.8=3, 556/2.9=2, 6245/4.1=2 Peak 565 from cnoeabs.peaks (5.11, 2.45, 45.42 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: * HA ASN 20 + HB3 ASN 20 OK 100 100 - 100 - 2.9=100 HA PHE 99 + HB3 ASN 20 OK 48 100 - 48 - 558/1.8=9, 6240/4.1=6...(16) HA VAL 25 - HB3 ASN 20 OK 22 100 - 22 - 558/1.8=5, 3.2/8596=3...(10) HA ASP 46 - HB3 ASN 20 OK 20 90 - 22 - 558/1.8=4, 553=3...(12) Peak 566 from cnoeabs.peaks (2.21, 2.45, 45.42 ppm; 3.43 A): 1 out of 9 assignments used, quality = 1.00: * HB2 ASN 20 + HB3 ASN 20 OK 100 100 - 100 - 1.8=100 HG3 GLN 96 - HB3 ASN 20 OK 23 99 - 23 - 552/2.9=3, 6241/4.1=3...(12) HB VAL 102 - HB3 ASN 20 OK 18 91 - 20 - ~8595=4, 2.1/8596=3...(10) HG3 GLN 89 - HB3 ASN 20 lone 6 84 - 8 - 6241/4.1=1, 552/2.9=1 HG2 GLN 89 - HB3 ASN 20 lone 5 65 - 7 - HB2 PRO 35 - HB3 ASN 20 lone 3 82 - 4 - HG3 GLN 27 - HB3 ASN 20 lone 2 84 - 3 - HG2 GLU 63 - HB3 ASN 20 lone 1 63 - 1 - HG3 GLU 63 - HB3 ASN 20 lone 1 61 - 1 - Peak 567 from cnoeabs.peaks (2.45, 2.45, 45.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 20 + HB3 ASN 20 OK 100 100 - 100 Peak 568 from cnoeabs.peaks (7.63, 2.45, 45.42 ppm; 4.84 A): 2 out of 7 assignments used, quality = 1.00: * HD21 ASN 20 + HB3 ASN 20 OK 100 100 - 100 - 3.5=100 HE21 GLN 19 + HB3 ASN 20 OK 66 100 - 66 - 1.7/8113=16, 6251/3.5=14...(12) HE22 GLN 96 - HB3 ASN 20 OK 39 100 - 40 - 561/1.8=8, 3.5/566=6...(13) HD21 ASN 108 - HB3 ASN 20 lone 8 100 - 7 - 561/1.8=1 H GLU 54 - HB3 ASN 20 lone 7 100 - 7 - 561/1.8=1 H LYS 84 - HB3 ASN 20 lone 5 87 - 5 - H GLU 94 - HB3 ASN 20 lone 4 98 - 4 - Peak 570 from cnoeabs.peaks (8.68, 2.45, 45.42 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 21 + HB3 ASN 20 OK 100 100 - 100 - 4.4=100 H GLY 106 - HB3 ASN 20 lone 7 95 - 7 - 563/1.8=3, 556/2.9=2, 6245/4.1=2 Peak 571 from cnoeabs.peaks (8.68, 4.45, 58.32 ppm; 4.80 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 21 + HA VAL 21 OK 100 100 - 100 - 3.0=100 H VAL 21 - HA SER 9 OK 21 68 - 32 - 6265=8, 4.0/590=5...(12) H GLY 106 - HA VAL 21 lone 9 95 - 9 - 589/3.2=4, 10859/3.0=3 H VAL 21 - HA SER 107 lone 3 48 - 6 - 11066/3.0=1, 6265=1 H GLY 106 - HA SER 9 lone 1 60 - 2 - H GLY 106 - HA SER 107 lone 0 41 - 1 - Peak 572 from cnoeabs.peaks (4.45, 4.45, 58.32 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HA VAL 21 + HA VAL 21 OK 100 100 - 100 HA SER 9 + HA SER 9 OK 54 54 - 100 HA SER 107 - HA SER 107 OK 26 26 - 100 Peak 573 from cnoeabs.peaks (-0.02, 4.45, 58.32 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 21 + HA VAL 21 OK 100 100 - 100 - 3.0=100 QB ALA 95 - HA VAL 21 OK 38 100 - 38 - 10124/3.2=10, 585/3.2=9...(10) HB VAL 21 - HA SER 9 OK 17 68 - 26 - 578=6, 2.1/590=5...(8) QB ALA 95 - HA SER 9 lone 2 68 - 3 - HB VAL 21 - HA SER 107 lone 2 48 - 3 - QB ALA 95 - HA SER 107 lone 0 47 - 1 - Peak 574 from cnoeabs.peaks (0.31, 4.45, 58.32 ppm; 4.16 A): 1 out of 12 assignments used, quality = 1.00: * QG1 VAL 21 + HA VAL 21 OK 100 100 - 100 - 3.2=100 QG2 VAL 76 - HA VAL 21 OK 44 96 - 46 - 592/3.2=9, 580/3.0=9...(10) QD2 LEU 55 - HA VAL 21 OK 25 90 - 28 - 1695/3.5=4, 592/3.2=4...(13) QG1 VAL 21 - HA SER 9 OK 21 68 - 32 - 584=7, 2.1/590=6...(8) QG2 ILE 61 - HA VAL 21 lone 6 79 - 8 - 1921/5.0=2, 6267/3.0=1 QD2 LEU 55 - HA SER 9 poor 6 55 - 11 - 10505/3.6=1 QG2 VAL 76 - HA SER 9 lone 4 62 - 7 - 10505/3.6=2 QG1 VAL 21 - HA SER 107 lone 2 48 - 4 - QG2 ILE 61 - HA SER 9 lone 2 46 - 4 - QG2 ILE 61 - HA SER 107 lone 1 31 - 4 - 1916/3.0=1 QG2 VAL 76 - HA SER 107 lone 1 43 - 1 - QD2 LEU 55 - HA SER 107 lone 0 38 - 1 - Peak 575 from cnoeabs.peaks (0.70, 4.45, 58.32 ppm; 3.25 A): 2 out of 12 assignments used, quality = 1.00: * QG2 VAL 21 + HA VAL 21 OK 100 100 - 100 - 3.2=100 QD1 ILE 28 + HA VAL 21 OK 49 97 - 51 - 8173=9, 581/3.0=7...(17) QD1 ILE 28 - HA SER 9 OK 39 63 - 62 - 8173=12, 8043/3.6=9...(25) QG2 VAL 21 - HA SER 9 OK 18 68 - 26 - 590=6, 2.1/578=4...(8) QD1 ILE 90 - HA VAL 21 OK 12 65 - 19 - 10933/3.0=2, 8173=2...(5) QG2 VAL 29 - HA SER 9 OK 12 46 - 26 - 8554/2.9=5, 4.0/9070=3...(9) QG2 VAL 29 - HA VAL 21 lone 5 79 - 7 - 4.0/9070=3 QD1 ILE 90 - HA SER 9 poor 5 37 - 13 - 8043/3.6=3, 8173=2 QD1 ILE 28 - HA SER 107 lone 2 43 - 3 - QG2 VAL 21 - HA SER 107 lone 1 48 - 3 - QG2 VAL 29 - HA SER 107 lone 0 31 - 1 - QD1 ILE 90 - HA SER 107 lone 0 25 - 1 - Peak 576 from cnoeabs.peaks (8.46, 4.45, 58.32 ppm; 3.48 A): 1 out of 18 assignments used, quality = 0.99: * H ALA 22 + HA VAL 21 OK 99 100 - 99 - 3.5=99, 2.9/10310=14 H ASP 82 - HA VAL 21 OK 14 100 - 14 - 10362=3, 594/3.2=2...(4) H ALA 22 - HA SER 9 OK 12 68 - 18 - 6272=5, 4.3/590=3...(6) H LEU 55 - HA VAL 21 OK 11 97 - 11 - 594/3.2=2, 588/3.2=2...(5) H ASN 78 - HA VAL 21 OK 11 100 - 11 - 594/3.2=4, 588/3.2=4, 6269/3.0=2 H THR 74 - HA VAL 21 lone 6 95 - 7 - 594/3.2=2, 588/3.2=2, 6269/3.0=1 H HIS 7 - HA VAL 21 lone 4 95 - 4 - H LEU 55 - HA SER 9 lone 3 63 - 5 - 6715/2.9=1 H HIS 7 - HA SER 9 lone 2 60 - 4 - ~8676=1 H ASN 78 - HA SER 9 lone 2 68 - 3 - H ALA 22 - HA SER 107 lone 1 48 - 3 - H THR 74 - HA SER 9 lone 1 60 - 2 - H ASP 82 - HA SER 9 lone 1 68 - 1 - H ASP 82 - HA SER 107 lone 1 47 - 1 - H LEU 55 - HA SER 107 lone 0 43 - 1 - H ASN 78 - HA SER 107 lone 0 47 - 1 - H THR 74 - HA SER 107 lone 0 41 - 1 - H HIS 7 - HA SER 107 lone 0 41 - 1 - Peak 578 from cnoeabs.peaks (4.45, -0.02, 33.22 ppm; 3.81 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 21 + HB VAL 21 OK 100 100 - 100 - 3.0=100 HA SER 9 - HB VAL 21 OK 23 88 - 26 - 590/2.1=6, 573=5...(8) HA2 GLY 32 - HB VAL 21 OK 15 100 - 15 - 590/2.1=4, 584/2.1=3...(6) HA ASP 82 - HB VAL 21 OK 12 77 - 16 - 584/2.1=3, 590/2.1=2...(8) HA GLU 101 - HB VAL 21 poor 10 85 - 11 - 590/2.1=2, 584/2.1=2...(4) HA SER 107 - HB VAL 21 lone 2 68 - 3 - Peak 579 from cnoeabs.peaks (-0.02, -0.02, 33.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 21 + HB VAL 21 OK 100 100 - 100 Peak 580 from cnoeabs.peaks (0.31, -0.02, 33.22 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 21 + HB VAL 21 OK 100 100 - 100 - 2.1=100 QG2 VAL 76 - HB VAL 21 OK 42 96 - 44 - ~8500=10, 592/2.1=10...(10) QD2 LEU 55 - HB VAL 21 OK 16 90 - 18 - 592/2.1=4, 574/3.0=3...(9) QG2 ILE 61 - HB VAL 21 lone 4 79 - 5 - Peak 581 from cnoeabs.peaks (0.70, -0.02, 33.22 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 21 + HB VAL 21 OK 100 100 - 100 - 2.1=100 QD1 ILE 28 + HB VAL 21 OK 57 97 - 59 - 587/2.1=11, 8173/3.0=7...(20) QD1 ILE 90 - HB VAL 21 OK 16 65 - 24 - 10933=4, 587/2.1=3...(7) QG2 VAL 29 - HB VAL 21 lone 3 79 - 3 - Peak 583 from cnoeabs.peaks (8.68, 0.31, 20.01 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.96: * H VAL 21 + QG1 VAL 21 OK 96 100 - 96 - 4.0=95, 3.6/8872=4...(4) H GLY 106 - QG1 VAL 21 lone 6 95 - 6 - 589/2.1=3, 10859/2.1=2 Peak 584 from cnoeabs.peaks (4.45, 0.31, 20.01 ppm; 4.14 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 21 + QG1 VAL 21 OK 100 100 - 100 - 3.2=100 HA SER 9 - QG1 VAL 21 OK 26 88 - 30 - 590/2.1=6, 578/2.1=5...(8) HA2 GLY 32 - QG1 VAL 21 OK 17 100 - 17 - 590/2.1=4, 578/2.1=4...(7) HA ASP 82 - QG1 VAL 21 OK 16 77 - 20 - 578/2.1=3, 590/2.1=3...(10) HA GLU 101 - QG1 VAL 21 OK 12 85 - 14 - 590/2.1=3, 578/2.1=2...(5) HA SER 107 - QG1 VAL 21 lone 3 68 - 4 - Peak 585 from cnoeabs.peaks (-0.02, 0.31, 20.01 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 21 + QG1 VAL 21 OK 100 100 - 100 - 2.1=100 QB ALA 95 - QG1 VAL 21 OK 42 100 - 42 - 10124/2.1=11...(9) Peak 586 from cnoeabs.peaks (0.31, 0.31, 20.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 21 + QG1 VAL 21 OK 100 100 - 100 Peak 587 from cnoeabs.peaks (0.70, 0.31, 20.01 ppm; 3.12 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 21 + QG1 VAL 21 OK 100 100 - 100 - 2.1=100 QD1 ILE 28 - QG1 VAL 21 OK 45 97 - 46 - 581/2.1=8, 3.2/8141=6...(14) QD1 ILE 90 - QG1 VAL 21 OK 11 65 - 17 - 10933/2.1=3, 3.2/8141=2...(4) QG2 VAL 29 - QG1 VAL 21 lone 2 79 - 3 - Peak 588 from cnoeabs.peaks (8.46, 0.31, 20.01 ppm; 5.09 A): 2 out of 6 assignments used, quality = 1.00: * H ALA 22 + QG1 VAL 21 OK 100 100 - 100 - 4.3=100 H ASN 78 + QG1 VAL 21 OK 74 100 - 74 - 3.9/8865=35, 3.6/8118=27...(10) H LEU 55 - QG1 VAL 21 OK 38 97 - 39 - 594/2.1=4, 4.0/8868=4...(14) H THR 74 - QG1 VAL 21 OK 33 95 - 34 - 3.6/9903=7, 594/2.1=5...(12) H ASP 82 - QG1 VAL 21 OK 29 100 - 29 - 594/2.1=5, 576/3.2=4...(11) H HIS 7 - QG1 VAL 21 lone 9 95 - 9 - 594/2.1=2, ~10988=1, 576/3.2=1 Peak 589 from cnoeabs.peaks (8.68, 0.70, 22.15 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 21 + QG2 VAL 21 OK 100 100 - 100 - 4.0=100 H GLY 106 - QG2 VAL 21 OK 14 95 - 14 - 10859/2.1=3, 583/2.1=3...(6) Peak 590 from cnoeabs.peaks (4.45, 0.70, 22.15 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 21 + QG2 VAL 21 OK 100 100 - 100 - 3.2=100 HA SER 9 - QG2 VAL 21 OK 23 88 - 26 - 8706=4, 578/2.1=4...(8) HA2 GLY 32 - QG2 VAL 21 OK 14 100 - 14 - 578/2.1=3, 584/2.1=2...(7) HA ASP 82 - QG2 VAL 21 poor 10 77 - 13 - 3.0/594=2, 584/2.1=2...(5) HA GLU 101 - QG2 VAL 21 poor 9 85 - 11 - 3.0/8881=2, 584/2.1=2, 578/2.1=2 HA SER 107 - QG2 VAL 21 lone 2 68 - 3 - Peak 591 from cnoeabs.peaks (-0.02, 0.70, 22.15 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 21 + QG2 VAL 21 OK 100 100 - 100 - 2.1=100 QB ALA 95 - QG2 VAL 21 OK 44 100 - 44 - 10124=11, 585/2.1=10...(9) Peak 592 from cnoeabs.peaks (0.31, 0.70, 22.15 ppm; 3.04 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 21 + QG2 VAL 21 OK 100 100 - 100 - 2.1=100 QG2 VAL 76 - QG2 VAL 21 OK 36 96 - 38 - 2.1/8500=13, 580/2.1=6...(10) QD2 LEU 55 - QG2 VAL 21 OK 14 90 - 16 - 580/2.1=2, 574/3.2=2...(5) QG2 ILE 61 - QG2 VAL 21 lone 3 79 - 4 - Peak 593 from cnoeabs.peaks (0.70, 0.70, 22.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 21 + QG2 VAL 21 OK 100 100 - 100 Peak 594 from cnoeabs.peaks (8.46, 0.70, 22.15 ppm; 3.81 A): 5 out of 6 assignments used, quality = 0.90: * H ALA 22 + QG2 VAL 21 OK 79 100 - 79 - 4.3=71, 576/3.2=18, ~10310=8 H ASN 78 + QG2 VAL 21 OK 26 100 - 26 - 3.6/8870=14, 588/2.1=5...(4) H ASP 82 + QG2 VAL 21 OK 16 100 - 16 - 576/3.2=3, 588/2.1=2...(7) H THR 74 + QG2 VAL 21 OK 15 95 - 15 - 4.0/8500=3, 3.6/8871=3...(7) H LEU 55 + QG2 VAL 21 OK 13 97 - 14 - 588/2.1=3, 4.5/592=2...(4) H HIS 7 - QG2 VAL 21 lone 5 95 - 5 - Peak 595 from cnoeabs.peaks (8.46, 5.61, 47.96 ppm; 5.15 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 22 + HA ALA 22 OK 100 100 - 100 - 3.0=100 H LEU 55 - HA ALA 22 OK 18 97 - 19 - 4.8/8909=6, 599/2.1=5...(4) H ASP 82 - HA ALA 22 lone 8 100 - 8 - 599/2.1=2, ~10390=2, ~6272=2 H ASN 78 - HA ALA 22 lone 6 100 - 6 - 599/2.1=2 H THR 74 - HA ALA 22 lone 6 95 - 6 - 599/2.1=2, 7040/8133=1 H HIS 7 - HA ALA 22 lone 5 95 - 5 - 599/2.1=1 Peak 596 from cnoeabs.peaks (5.61, 5.61, 47.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 22 + HA ALA 22 OK 100 100 - 100 Peak 597 from cnoeabs.peaks (0.13, 5.61, 47.96 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: * QB ALA 22 + HA ALA 22 OK 100 100 - 100 - 2.1=100 QD1 LEU 15 + HA ALA 22 OK 62 99 - 62 - ~8125=11, 6277/3.0=8...(21) QD1 ILE 61 - HA ALA 22 poor 9 84 - 11 - 6277/3.0=1, 6282/3.6=1...(4) Peak 598 from cnoeabs.peaks (8.80, 5.61, 47.96 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.99: * H ILE 23 + HA ALA 22 OK 99 100 - 99 - 3.6=99, 602/2.1=28...(8) H GLU 63 - HA ALA 22 OK 13 100 - 13 - 602/2.1=4, 603/5.0=3...(4) H ILE 90 - HA ALA 22 OK 11 96 - 11 - 602/2.1=3, 603/5.0=2...(4) H ASN 85 - HA ALA 22 lone 2 63 - 4 - Peak 599 from cnoeabs.peaks (8.46, 0.13, 21.17 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 22 + QB ALA 22 OK 100 100 - 100 - 2.9=100 H LEU 55 - QB ALA 22 OK 13 97 - 13 - 4.5/8125=4, 595/2.1=2...(5) H ASP 82 - QB ALA 22 lone 6 100 - 6 - 576/5.0=1 H ASN 78 - QB ALA 22 lone 5 100 - 5 - H THR 74 - QB ALA 22 lone 5 95 - 5 - H HIS 7 - QB ALA 22 lone 3 95 - 3 - Peak 600 from cnoeabs.peaks (5.61, 0.13, 21.17 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 22 + QB ALA 22 OK 100 100 - 100 - 2.1=100 HA TRP 42 - QB ALA 22 OK 24 98 - 25 - 3.0/8888=7, ~8886=4...(8) Peak 601 from cnoeabs.peaks (0.13, 0.13, 21.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 22 + QB ALA 22 OK 100 100 - 100 Peak 602 from cnoeabs.peaks (8.80, 0.13, 21.17 ppm; 3.35 A): 2 out of 4 assignments used, quality = 0.88: * H ILE 23 + QB ALA 22 OK 86 100 - 86 - 3.7=74, 6281/2.1=26...(10) H GLU 63 + QB ALA 22 OK 12 100 - 12 - 598/2.1=3, 603/4.9=2...(5) H ILE 90 - QB ALA 22 lone 9 96 - 9 - 598/2.1=3, 603/4.9=2, 6278/2.9=2 H ASN 85 - QB ALA 22 lone 2 63 - 3 - Peak 603 from cnoeabs.peaks (8.80, 5.50, 58.37 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 23 + HA ILE 23 OK 100 100 - 100 - 3.0=100 H GLU 63 - HA ILE 23 OK 33 100 - 33 - 611/3.0=6, 635/4.0=5...(11) H ILE 90 - HA ILE 23 OK 30 96 - 31 - 611/3.0=5, 4.0/620=4...(12) H ASN 85 - HA ILE 23 poor 7 63 - 10 - 643/4.2=2, 611/3.0=2...(4) Peak 605 from cnoeabs.peaks (1.77, 5.50, 58.37 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 23 + HA ILE 23 OK 100 100 - 100 - 3.0=100 HG LEU 55 - HA ILE 23 OK 26 75 - 35 - 6284/3.0=3, 3.0/609=3...(17) HB3 LEU 36 - HA ILE 23 OK 25 81 - 32 - 621/3.2=3, 637/4.0=3...(12) HB3 PRO 35 - HA ILE 23 OK 15 94 - 16 - 6284/3.0=2, 621/3.2=2...(10) HB ILE 67 - HA ILE 23 OK 14 59 - 23 - 637/4.0=2, 3.2/606=2...(10) Peak 606 from cnoeabs.peaks (0.80, 5.50, 58.37 ppm; 3.23 A): 1 out of 17 assignments used, quality = 1.00: * QG2 ILE 23 + HA ILE 23 OK 100 100 - 100 - 3.2=100 HG2 LYS 52 - HA ILE 23 OK 25 99 - 25 - 2.9/8925=3, 614/3.0=3...(11) QD2 LEU 36 - HA ILE 23 OK 23 98 - 24 - 3.1/605=3, 614/3.0=3...(7) QG2 ILE 90 - HA ILE 23 OK 22 89 - 24 - 620=7, 4.0/603=3...(7) QD1 ILE 67 - HA ILE 23 OK 19 100 - 19 - 2134/3.0=2, 3.2/605=2...(6) QG2 ILE 28 - HA ILE 23 OK 19 91 - 21 - 620=6, 6294/3.6=2...(6) HG LEU 15 - HA ILE 23 OK 18 61 - 29 - 5.0/8829=9, 2.1/8926=5...(9) HB3 LEU 55 - HA ILE 23 OK 17 69 - 25 - 3.0/628=4, 614/3.0=2...(10) HB2 LYS 84 - HA ILE 23 OK 10 67 - 15 - 614/3.0=1, ~8929=1...(5) QG2 VAL 102 - HA ILE 23 poor 8 65 - 11 - 2.1/8927=3, 6294/3.6=2 QG2 VAL 69 - HA ILE 23 lone 7 87 - 8 - 8461/3.6=1 QD1 ILE 11 - HA ILE 23 poor 7 63 - 10 - 644=1, 645/3.0=1 QD1 LEU 109 - HA ILE 23 lone 5 61 - 9 - QD2 LEU 17 - HA ILE 23 lone 4 57 - 6 - 10210/4.9=2 QD1 LEU 17 - HA ILE 23 lone 3 71 - 5 - QG2 VAL 6 - HA ILE 23 lone 1 67 - 1 - QG1 VAL 6 - HA ILE 23 lone 1 57 - 1 - Peak 607 from cnoeabs.peaks (1.72, 5.50, 58.37 ppm; 4.54 A): 3 out of 8 assignments used, quality = 1.00: * HG12 ILE 23 + HA ILE 23 OK 100 100 - 100 - 4.0=100 HB VAL 25 + HA ILE 23 OK 52 98 - 54 - 2.1/8961=18, 2.1/8155=17...(11) HG LEU 55 + HA ILE 23 OK 52 88 - 59 - 628=14, 615/3.0=6...(25) HB3 LEU 36 - HA ILE 23 OK 36 84 - 43 - 615/3.0=5, 1038/3.2=4...(24) HB3 ARG 66 - HA ILE 23 OK 24 100 - 24 - 615/3.0=3, 6295/3.6=3...(9) HB3 LYS 88 - HA ILE 23 OK 23 75 - 30 - ~10076=4, 3.0/636=4...(13) HB3 PRO 35 - HA ILE 23 OK 12 65 - 18 - 615/3.0=2, ~987=2...(7) HB2 GLN 96 - HA ILE 23 lone 7 100 - 7 - 615/3.0=1 Peak 608 from cnoeabs.peaks (1.23, 5.50, 58.37 ppm; 5.73 A): 4 out of 8 assignments used, quality = 1.00: * HG13 ILE 23 + HA ILE 23 OK 100 100 - 100 - 4.0=100 HB3 LEU 15 + HA ILE 23 OK 78 100 - 78 - 4.0/8829=36, 8128/4.9=17...(22) HD2 LYS 52 + HA ILE 23 OK 59 96 - 61 - 3.4/8925=7, 616/3.0=6...(27) HB2 LEU 83 + HA ILE 23 OK 55 99 - 55 - ~8930=11, ~11200=8...(15) HG12 ILE 67 - HA ILE 23 OK 43 93 - 46 - 616/3.0=5, 3.0/605=4...(22) HG2 LYS 84 - HA ILE 23 OK 35 88 - 40 - 11183/4.2=5, 616/3.0=4...(19) HG2 LYS 88 - HA ILE 23 OK 33 73 - 45 - ~10076=9, 636=7...(17) HD2 LYS 84 - HA ILE 23 OK 23 81 - 29 - 11183/4.2=4, 616/3.0=3...(11) Peak 609 from cnoeabs.peaks (0.75, 5.50, 58.37 ppm; 4.11 A): 1 out of 11 assignments used, quality = 0.99: * QD1 ILE 23 + HA ILE 23 OK 99 100 - 99 - 4.2=97, 3.3/620=28...(18) HB3 LEU 55 - HA ILE 23 OK 42 96 - 44 - 3.0/628=8, 617/3.0=5...(18) QD1 ILE 11 - HA ILE 23 OK 30 98 - 31 - 644=8, 645/3.0=4...(7) QG2 ILE 90 - HA ILE 23 OK 25 82 - 30 - 4.0/603=4, 620=3...(11) QD2 LEU 36 - HA ILE 23 OK 22 65 - 33 - 3.1/605=5, 617/3.0=3...(20) HG2 LYS 52 - HA ILE 23 OK 20 59 - 34 - 2.9/8925=5, ~8139=3...(18) QG2 ILE 28 - HA ILE 23 OK 19 81 - 24 - 620=2, 3.2/10772=2...(7) QD2 LEU 109 - HA ILE 23 OK 19 100 - 18 - 617/3.0=3, 6297/3.6=2...(8) QG1 VAL 29 - HA ILE 23 OK 17 100 - 17 - 4.2/610=3, 814/3.6=3...(6) QG2 VAL 69 - HA ILE 23 OK 11 85 - 13 - 8461/3.6=2, 617/3.0=1...(4) QG2 VAL 29 - HA ILE 23 OK 11 79 - 14 - 4.2/610=3, 3.2/10772=2...(5) Peak 610 from cnoeabs.peaks (8.92, 5.50, 58.37 ppm; 3.33 A): 2 out of 5 assignments used, quality = 0.96: * H ALA 24 + HA ILE 23 OK 93 100 - 94 - 3.6=82, 6293/3.0=15...(14) H LEU 15 + HA ILE 23 OK 42 82 - 51 - 4.2/8084=14, 8829=13...(13) H GLY 30 - HA ILE 23 OK 17 95 - 17 - 618/3.0=4, 626/3.2=2...(7) H ASN 71 - HA ILE 23 lone 9 92 - 9 - ~8923=2, 618/3.0=2...(4) H TRP 80 - HA ILE 23 lone 3 61 - 5 - Peak 611 from cnoeabs.peaks (8.80, 1.77, 41.91 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 23 + HB ILE 23 OK 100 100 - 100 - 3.9=100 H GLU 63 - HB ILE 23 OK 35 100 - 36 - 635/3.0=7, 627/3.0=6...(11) H ILE 90 - HB ILE 23 OK 27 96 - 28 - 603/3.0=5, 635/3.0=5...(9) H ASN 85 - HB ILE 23 poor 9 63 - 14 - 4.7/8929=2, 643/3.2=2...(8) Peak 612 from cnoeabs.peaks (5.50, 1.77, 41.91 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 23 + HB ILE 23 OK 100 100 - 100 - 3.0=100 Peak 613 from cnoeabs.peaks (1.77, 1.77, 41.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 23 + HB ILE 23 OK 100 100 - 100 Peak 614 from cnoeabs.peaks (0.80, 1.77, 41.91 ppm; 2.74 A): 1 out of 17 assignments used, quality = 1.00: * QG2 ILE 23 + HB ILE 23 OK 100 100 - 100 - 2.1=100 HG2 LYS 52 - HB ILE 23 OK 25 99 - 25 - 2.9/8139=3, 2.9/616=2...(8) QD2 LEU 36 - HB ILE 23 OK 25 98 - 25 - 1052=2, 3.1/615=2...(8) QD1 ILE 67 - HB ILE 23 OK 19 100 - 19 - 2134=2, 2136/3.0=2...(4) HB3 LEU 55 - HB ILE 23 OK 18 70 - 27 - 3.0/615=3, ~628=1...(5) QG2 ILE 28 - HB ILE 23 OK 14 91 - 15 - 621=3, 620/3.0=2 QG2 ILE 90 - HB ILE 23 OK 13 90 - 15 - 621=3, 620/3.0=3, 4.0/611=2 HB2 LYS 84 - HB ILE 23 OK 13 68 - 19 - ~11180=2, 1.8/8929=2...(5) HG LEU 15 - HB ILE 23 OK 10 61 - 17 - ~8926=2, 3.0/616=2...(5) QD1 ILE 11 - HB ILE 23 poor 8 63 - 13 - 645=2, ~10288=1 QD1 LEU 109 - HB ILE 23 poor 6 61 - 10 - 2.1/8929=1 QG2 VAL 69 - HB ILE 23 lone 6 87 - 7 - QG2 VAL 102 - HB ILE 23 lone 5 65 - 7 - ~8927=1 QD1 LEU 17 - HB ILE 23 lone 2 71 - 3 - QD2 LEU 17 - HB ILE 23 lone 2 57 - 3 - QG2 VAL 6 - HB ILE 23 lone 0 68 - 1 - QG1 VAL 6 - HB ILE 23 lone 0 57 - 1 - Peak 615 from cnoeabs.peaks (1.72, 1.77, 41.91 ppm; 3.17 A): 1 out of 8 assignments used, quality = 1.00: * HG12 ILE 23 + HB ILE 23 OK 100 100 - 100 - 3.0=100 HG LEU 55 - HB ILE 23 OK 36 88 - 41 - 629=6, 628/3.0=4...(17) HB VAL 25 - HB ILE 23 OK 28 98 - 29 - ~8961=5, ~8155=4...(11) HB3 LEU 36 - HB ILE 23 OK 27 84 - 32 - 1038/2.1=3, 1.8/1028=3...(15) HB3 LYS 88 - HB ILE 23 OK 19 75 - 26 - ~10076=2, 10320/2.1=2...(10) HB3 ARG 66 - HB ILE 23 OK 18 100 - 18 - 623/2.1=2, 647/3.2=2...(4) HB3 PRO 35 - HB ILE 23 OK 13 65 - 19 - 1.8/987=3, 2.3/1003=2...(6) HB2 GLN 96 - HB ILE 23 lone 6 100 - 5 - Peak 616 from cnoeabs.peaks (1.23, 1.77, 41.91 ppm; 3.81 A): 2 out of 8 assignments used, quality = 1.00: * HG13 ILE 23 + HB ILE 23 OK 100 100 - 100 - 3.0=100 HB2 LEU 83 + HB ILE 23 OK 49 99 - 49 - 3.1/8930=10, 1.8/8929=4...(21) HD2 LYS 52 - HB ILE 23 OK 44 96 - 46 - 3.4/8139=5, 624/2.1=4...(24) HB3 LEU 15 - HB ILE 23 OK 37 100 - 37 - 4.0/618=5, 6287/3.9=4...(16) HG12 ILE 67 - HB ILE 23 OK 32 93 - 35 - 2.1/614=3, 2122/2.1=3...(19) HG2 LYS 88 - HB ILE 23 OK 31 73 - 42 - ~10076=5, 637=4...(18) HG2 LYS 84 - HB ILE 23 OK 29 88 - 33 - 11183/3.2=3, ~11180=3...(10) HD2 LYS 84 - HB ILE 23 OK 20 81 - 25 - 11183/3.2=3, 3.8/8929=2...(10) Peak 617 from cnoeabs.peaks (0.75, 1.77, 41.91 ppm; 3.06 A): 2 out of 11 assignments used, quality = 0.95: * QD1 ILE 23 + HB ILE 23 OK 92 100 - 92 - 3.2=85, 2.1/629=12...(13) HB3 LEU 55 + HB ILE 23 OK 36 96 - 37 - 3.0/615=3, 641/3.0=3...(14) QD1 ILE 11 - HB ILE 23 OK 26 98 - 26 - 645=5, 644/3.0=3...(10) QD2 LEU 36 - HB ILE 23 OK 19 65 - 29 - 3.1/615=2, 1052=2...(10) HG2 LYS 52 - HB ILE 23 OK 17 59 - 29 - 2.9/8139=4, 2.9/616=2...(11) QD2 LEU 109 - HB ILE 23 OK 16 100 - 16 - 2.1/8929=2, 641/3.0=1...(5) QG2 ILE 90 - HB ILE 23 OK 12 82 - 15 - 4.0/611=2, 609/3.0=1...(4) QG2 ILE 28 - HB ILE 23 OK 12 81 - 14 - 3.2/10771=1, 620/3.0=1, 621=1 QG1 VAL 29 - HB ILE 23 OK 11 100 - 11 - 4.2/618=2, 814/4.4=1 QG2 VAL 69 - HB ILE 23 lone 8 85 - 9 - QG2 VAL 29 - HB ILE 23 lone 7 79 - 9 - 4.2/618=2 Peak 618 from cnoeabs.peaks (8.92, 1.77, 41.91 ppm; 3.72 A): 3 out of 5 assignments used, quality = 0.94: * H ALA 24 + HB ILE 23 OK 89 100 - 89 - 4.4=58, 6292/3.0=34...(17) H LEU 15 + HB ILE 23 OK 33 82 - 40 - 8829/3.0=15, 4.2/10852=9...(9) H GLY 30 + HB ILE 23 OK 26 95 - 27 - 626/2.1=4, ~9092=3...(11) H ASN 71 - HB ILE 23 OK 11 92 - 12 - 650/3.2=2, 626/2.1=2...(5) H TRP 80 - HB ILE 23 lone 4 61 - 7 - Peak 619 from cnoeabs.peaks (8.80, 0.80, 17.01 ppm; 3.48 A): 2 out of 12 assignments used, quality = 0.94: * H ILE 23 + QG2 ILE 23 OK 86 100 - 86 - 4.0=65, 3.0/620=24...(10) H ILE 90 + QG2 ILE 90 OK 59 80 - 73 - 4.0=67, 3570/3.2=7...(4) H GLU 63 - QG2 ILE 23 OK 28 100 - 28 - 611/2.1=5, 635/3.2=5...(9) H ILE 90 - QG2 ILE 23 OK 23 96 - 24 - 611/2.1=4, 603/3.2=4...(8) H GLU 63 - QG2 ILE 90 OK 23 86 - 26 - 6823/3.2=4, 3542/2.1=4...(8) H ILE 23 - QG2 ILE 90 OK 18 88 - 21 - 3.0/620=4, 6285=3...(9) H ILE 23 - QG2 ILE 28 OK 15 91 - 17 - 3.0/620=4, 3.6/8911=2...(5) H ILE 90 - QG2 ILE 28 OK 12 83 - 14 - 3.0/3538=3, 4.9/3555=2...(6) H GLU 63 - QG2 ILE 28 OK 11 89 - 13 - ~8171=1, 3.0/8174=1...(4) H ASN 85 - QG2 ILE 23 poor 9 63 - 13 - 3.6/8912=4, 4.7/8931=1...(6) H ASN 85 - QG2 ILE 90 lone 2 50 - 4 - H ASN 85 - QG2 ILE 28 lone 1 52 - 2 - Peak 620 from cnoeabs.peaks (5.50, 0.80, 17.01 ppm; 2.99 A): 3 out of 3 assignments used, quality = 0.93: * HA ILE 23 + QG2 ILE 23 OK 91 100 - 91 - 3.2=81, 6292/4.4=14...(20) HA ILE 23 + QG2 ILE 90 OK 16 88 - 18 - 606=3, 603/4.0=2...(4) HA ILE 23 + QG2 ILE 28 OK 14 91 - 16 - 606=3, 3.6/6294=2...(5) Peak 621 from cnoeabs.peaks (1.77, 0.80, 17.01 ppm; 2.73 A): 1 out of 15 assignments used, quality = 1.00: * HB ILE 23 + QG2 ILE 23 OK 100 100 - 100 - 2.1=100 HB3 LEU 36 - QG2 ILE 23 OK 21 81 - 27 - 1.8/1030=2, 1038=2...(11) HG LEU 55 - QG2 ILE 23 OK 19 75 - 25 - 637/3.2=2, 605/3.2=2...(8) HB ILE 23 - QG2 ILE 28 OK 14 91 - 15 - 614=3, 3.0/620=2 HB ILE 23 - QG2 ILE 90 OK 13 88 - 15 - 3.0/620=3, 614=3, 611/4.0=1 HB ILE 67 - QG2 ILE 23 OK 13 59 - 22 - 2.1/2114=2, 3.0/2122=2...(7) HB ILE 67 - QG2 ILE 28 OK 12 48 - 26 - 2.1/2114=3, 3.0/2122=2...(10) HB3 LEU 36 - QG2 ILE 90 OK 12 65 - 19 - 1.8/1030=2, 1038=2...(7) HB3 PRO 35 - QG2 ILE 23 OK 12 94 - 12 - 605/3.2=1, 629/3.2=1...(5) HB3 LEU 36 - QG2 ILE 28 poor 9 67 - 13 - 8245/3.2=1, 1.8/1030=1...(4) HG LEU 55 - QG2 ILE 28 lone 6 62 - 10 - HB3 PRO 35 - QG2 ILE 28 lone 4 81 - 5 - ~9032=2, ~9040=1 HB ILE 67 - QG2 ILE 90 lone 3 46 - 6 - HG LEU 55 - QG2 ILE 90 lone 2 60 - 4 - HB3 PRO 35 - QG2 ILE 90 lone 1 78 - 2 - Peak 622 from cnoeabs.peaks (0.80, 0.80, 17.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 23 + QG2 ILE 23 OK 100 100 - 100 QG2 ILE 28 + QG2 ILE 28 OK 78 78 - 100 QG2 ILE 90 + QG2 ILE 90 OK 73 73 - 100 Peak 623 from cnoeabs.peaks (1.72, 0.80, 17.01 ppm; 3.14 A): 1 out of 24 assignments used, quality = 0.98: * HG12 ILE 23 + QG2 ILE 23 OK 98 100 - 98 - 3.2=96, 4.0/620=13...(16) HG LEU 55 - QG2 ILE 23 OK 33 88 - 38 - 615/2.1=5, 628/3.2=4...(15) HB VAL 25 - QG2 ILE 23 OK 30 98 - 31 - ~8961=4, ~8155=4...(13) HB3 LEU 36 - QG2 ILE 23 OK 29 84 - 34 - 1038=3, 615/2.1=3...(13) HB3 LYS 88 - QG2 ILE 23 OK 24 75 - 33 - 3.0/10076=4, 615/2.1=2...(15) HB3 ARG 66 - QG2 ILE 28 OK 22 90 - 25 - 2.9/11165=2, 2051/4.0=2...(9) HB3 ARG 66 - QG2 ILE 23 OK 22 100 - 22 - 615/2.1=2, 647/3.3=1...(5) HB3 LEU 36 - QG2 ILE 90 OK 18 68 - 27 - 1038=3, 1.8/1030=2...(10) HG12 ILE 23 - QG2 ILE 28 OK 16 91 - 18 - 4.0/620=2, 3.0/614=1...(5) HG12 ILE 23 - QG2 ILE 90 OK 14 88 - 16 - 4.0/620=2, 627/4.0=2...(6) HB3 LEU 36 - QG2 ILE 28 OK 13 71 - 18 - 1038=2, 8245/3.2=2...(5) HG LEU 55 - QG2 ILE 28 OK 12 75 - 16 - HB VAL 25 - QG2 ILE 28 OK 12 86 - 13 - 4.4/10322=2, 10320=1...(5) HB3 PRO 35 - QG2 ILE 23 poor 8 65 - 13 - 615/2.1=2, ~987=1...(6) HB3 ARG 66 - QG2 ILE 90 lone 6 87 - 7 - HB2 GLN 96 - QG2 ILE 23 lone 6 100 - 6 - HB VAL 25 - QG2 ILE 90 lone 5 83 - 6 - HG LEU 55 - QG2 ILE 90 lone 5 72 - 7 - HB3 LYS 88 - QG2 ILE 28 lone 5 62 - 7 - HB3 PRO 35 - QG2 ILE 28 lone 4 54 - 8 - ~9032=2, ~9040=2, ~9043=1 HB3 LYS 88 - QG2 ILE 90 lone 3 60 - 5 - HB2 GLN 96 - QG2 ILE 28 lone 2 90 - 2 - HB2 GLN 96 - QG2 ILE 90 lone 1 88 - 1 - HB3 PRO 35 - QG2 ILE 90 lone 1 51 - 2 - Peak 624 from cnoeabs.peaks (1.23, 0.80, 17.01 ppm; 3.09 A): 1 out of 24 assignments used, quality = 0.96: * HG13 ILE 23 + QG2 ILE 23 OK 96 100 - 96 - 3.2=91, 4.0/620=13...(15) HB2 LEU 83 - QG2 ILE 23 OK 36 99 - 37 - 3.1/10570=5, ~8930=3...(16) HD2 LYS 52 - QG2 ILE 23 OK 36 96 - 37 - 3.4/8140=3, 616/2.1=3...(12) HD2 LYS 52 - QG2 ILE 28 OK 32 84 - 38 - 1554=3, 2.9/1543=3...(11) HG12 ILE 67 - QG2 ILE 28 OK 28 80 - 35 - 2122=5, 2121/2.1=3...(13) HB3 LEU 15 - QG2 ILE 23 OK 25 100 - 25 - 6287/4.0=3, 616/2.1=2...(10) HG12 ILE 67 - QG2 ILE 23 OK 25 93 - 27 - 2122=3, 616/2.1=2...(11) HG2 LYS 88 - QG2 ILE 23 OK 24 73 - 33 - 1.8/10076=5, 3.0/8931=2...(14) HG2 LYS 84 - QG2 ILE 23 OK 21 88 - 24 - 4.0/8912=3, 11183/3.3=2...(6) HG13 ILE 23 - QG2 ILE 28 OK 15 91 - 17 - 4.0/620=2, 638=2...(5) HD2 LYS 84 - QG2 ILE 23 OK 14 81 - 18 - 11183/3.3=2, 3.8/8931=2...(4) HG13 ILE 23 - QG2 ILE 90 OK 14 88 - 16 - 4.0/620=2, 635/4.0=2...(5) HG12 ILE 67 - QG2 ILE 90 poor 8 77 - 10 - 2122=1 HD2 LYS 52 - QG2 ILE 90 lone 7 81 - 8 - HB3 LEU 15 - QG2 ILE 28 lone 6 90 - 7 - HB2 LEU 83 - QG2 ILE 28 lone 4 88 - 5 - HB2 LEU 83 - QG2 ILE 90 lone 4 86 - 5 - HG2 LYS 88 - QG2 ILE 28 lone 3 61 - 5 - HG2 LYS 88 - QG2 ILE 90 lone 3 58 - 5 - HB3 LEU 15 - QG2 ILE 90 lone 2 87 - 2 - HG2 LYS 84 - QG2 ILE 90 lone 2 72 - 2 - HG2 LYS 84 - QG2 ILE 28 lone 2 75 - 2 - HD2 LYS 84 - QG2 ILE 28 lone 1 67 - 2 - HD2 LYS 84 - QG2 ILE 90 lone 1 65 - 2 - Peak 625 from cnoeabs.peaks (0.75, 0.80, 17.01 ppm; 2.40 A): 12 out of 31 assignments used, quality = 0.94: * QD1 ILE 23 + QG2 ILE 23 OK 61 100 - 61 - 3.3=40, 645/2.1=8...(11) QD1 ILE 11 + QG2 ILE 28 OK 35 87 - 41 - 646=5, 187/2.1=3...(23) HB3 LEU 55 + QG2 ILE 23 OK 17 96 - 18 - 617/2.1=3, 641/3.2=1...(5) QG1 VAL 29 + QG2 ILE 28 OK 17 91 - 18 - 809/4.1=5, 810/3.2=2...(4) QD1 ILE 11 + QG2 ILE 23 OK 17 98 - 17 - 646=2, 645/2.1=2...(5) QD1 ILE 11 + QG2 ILE 90 OK 16 84 - 19 - 646=2, ~8763=2, ~8764=1...(7) QG2 VAL 29 + QG2 ILE 28 OK 12 66 - 18 - 803/4.1=4, 8554/4.0=2...(5) QG2 ILE 90 + QG2 ILE 28 OK 12 69 - 17 - 3.2/3555=2, 754/2.1=1...(8) QG2 ILE 28 + QG2 ILE 90 OK 12 65 - 18 - 2.1/754=2, 2564/3.2=2...(7) QD1 ILE 23 + QG2 ILE 28 OK 11 91 - 12 - 646=2, 4.2/620=1 HG2 LYS 52 + QG2 ILE 23 OK 11 59 - 18 - 2.9/8140=2, 1.8/1543=2...(6) HG2 LYS 52 + QG2 ILE 28 OK 11 48 - 22 - 1.8/1543=2, 2.9/8140=2...(7) QD2 LEU 109 - QG2 ILE 23 lone 10 100 - 10 - 617/2.1=1 QD2 LEU 36 - QG2 ILE 23 poor 9 65 - 14 - 2.1/1062=2, 617/2.1=1...(4) QD1 ILE 23 - QG2 ILE 90 lone 8 88 - 9 - 646=1, 4.2/620=1 HB3 LEU 55 - QG2 ILE 28 lone 7 84 - 9 - QG2 ILE 28 - QG2 ILE 23 lone 7 81 - 8 - QG2 VAL 69 - QG2 ILE 28 lone 7 72 - 9 - QG1 VAL 29 - QG2 ILE 23 lone 6 100 - 6 - QG2 VAL 69 - QG2 ILE 90 lone 6 69 - 9 - QD2 LEU 36 - QG2 ILE 28 poor 6 54 - 11 - 2.1/1062=1, 8247/3.2=1 QD2 LEU 36 - QG2 ILE 90 poor 6 51 - 12 - 2.1/1062=2 QG2 VAL 69 - QG2 ILE 23 lone 6 85 - 7 - QG2 ILE 90 - QG2 ILE 23 lone 6 82 - 7 - QD2 LEU 109 - QG2 ILE 28 lone 5 91 - 5 - 3028/3.2=1 QG2 VAL 29 - QG2 ILE 23 lone 4 79 - 5 - QG1 VAL 29 - QG2 ILE 90 lone 3 88 - 4 - HB3 LEU 55 - QG2 ILE 90 lone 2 81 - 3 - QG2 VAL 29 - QG2 ILE 90 lone 2 63 - 3 - HG2 LYS 52 - QG2 ILE 90 lone 2 46 - 4 - QD2 LEU 109 - QG2 ILE 90 lone 2 88 - 2 - Peak 626 from cnoeabs.peaks (8.92, 0.80, 17.01 ppm; 3.30 A): 4 out of 15 assignments used, quality = 0.92: * H ALA 24 + QG2 ILE 23 OK 80 100 - 80 - 4.4=43, 6292/3.2=26...(14) H LEU 15 + QG2 ILE 23 OK 32 82 - 39 - 8829/3.2=11, 3.6/10770=9...(10) H GLY 30 + QG2 ILE 23 OK 22 95 - 23 - 618/2.1=4, 2.9/9092=4...(9) H ALA 24 + QG2 ILE 28 OK 20 91 - 22 - 6294=4, 3.6/620=3...(8) H GLY 30 - QG2 ILE 28 OK 14 82 - 18 - 4.6/766=4, 3.5/760=3...(6) H ASN 71 - QG2 ILE 28 OK 13 79 - 17 - 6959/4.1=3, 6961/2.1=2...(5) H ASN 71 - QG2 ILE 23 OK 13 92 - 14 - 618/2.1=2, 650/3.3=2, 610/3.2=1 H ALA 24 - QG2 ILE 90 OK 10 88 - 12 - 3.6/620=3, 6294=2...(4) H LEU 15 - QG2 ILE 28 poor 9 69 - 12 - 3.6/10770=4, 4.2/8140=1, 10804=1 H ASN 71 - QG2 ILE 90 poor 8 76 - 10 - 4.7/9859=1, 6962/3.2=1 H TRP 80 - QG2 ILE 23 lone 4 61 - 7 - H GLY 30 - QG2 ILE 90 lone 4 79 - 5 - H TRP 80 - QG2 ILE 28 lone 3 50 - 6 - H LEU 15 - QG2 ILE 90 lone 3 66 - 4 - H TRP 80 - QG2 ILE 90 lone 1 48 - 2 - Peak 627 from cnoeabs.peaks (8.80, 1.72, 25.35 ppm; 3.91 A): 5 out of 8 assignments used, quality = 0.95: * H ILE 23 + HG12 ILE 23 OK 83 100 - 83 - 4.9=52, 635/1.8=20...(12) H GLU 63 + HG12 ILE 23 OK 36 100 - 36 - 635/1.8=8, 3.0/1964=6...(10) H ILE 23 + HG LEU 55 OK 30 80 - 38 - 6286=8, 3.0/628=7...(13) H ILE 90 + HG12 ILE 23 OK 25 96 - 26 - 635/1.8=6, 643/2.1=5...(8) H GLU 63 + HG LEU 55 OK 13 78 - 16 - 3.0/1964=3, 4.6/9689=2...(4) H ASN 85 - HG12 ILE 23 poor 7 63 - 11 - 4.6/9469=2, 643/2.1=2...(4) H ILE 90 - HG LEU 55 lone 3 72 - 5 - H ASN 85 - HG LEU 55 lone 1 44 - 3 - 4.6/9469=1 Peak 628 from cnoeabs.peaks (5.50, 1.72, 25.35 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 23 + HG12 ILE 23 OK 100 100 - 100 - 4.0=100 HA ILE 23 + HG LEU 55 OK 47 80 - 59 - 607=8, 3.0/6286=7...(26) Peak 629 from cnoeabs.peaks (1.77, 1.72, 25.35 ppm; 2.97 A): 1 out of 9 assignments used, quality = 0.96: * HB ILE 23 + HG12 ILE 23 OK 96 100 - 96 - 3.0=94, 645/2.1=12...(13) HB ILE 23 - HG LEU 55 OK 29 80 - 36 - 615=6, 3.0/628=4...(11) HB3 LEU 36 - HG12 ILE 23 OK 23 81 - 28 - 637/1.8=4, 645/2.1=3...(10) HG LEU 55 - HG12 ILE 23 OK 22 75 - 30 - 637/1.8=4, 645/2.1=4...(11) HB3 LEU 36 - HG LEU 55 OK 22 57 - 39 - 1.8/1028=4, 3.1/1052=3...(15) HB3 PRO 35 - HG12 ILE 23 OK 16 94 - 17 - 637/1.8=2, 645/2.1=2...(5) HB ILE 67 - HG12 ILE 23 OK 14 59 - 23 - 637/1.8=3, 645/2.1=2...(9) HB3 PRO 35 - HG LEU 55 OK 13 70 - 19 - 1.8/987=2, 2.3/1003=2...(6) HB ILE 67 - HG LEU 55 OK 13 40 - 33 - ~9753=3, ~8426=3...(12) Peak 630 from cnoeabs.peaks (0.80, 1.72, 25.35 ppm; 3.20 A): 2 out of 34 assignments used, quality = 1.00: * QG2 ILE 23 + HG12 ILE 23 OK 100 100 - 100 - 3.2=100 HB3 LEU 55 + HG LEU 55 OK 48 48 - 100 - 3.0=100 QD2 LEU 36 - HG LEU 55 OK 39 75 - 53 - 8248/2.1=11, 1052=6...(20) HG2 LYS 52 - HG12 ILE 23 OK 35 99 - 35 - 638/1.8=3, 2.9/8932=3...(15) QD2 LEU 36 - HG12 ILE 23 OK 34 98 - 35 - 1052=3, 614/3.0=3...(12) QD1 ILE 67 - HG LEU 55 OK 34 80 - 42 - 8429/2.1=10, ~9754=4...(14) HG2 LYS 52 - HG LEU 55 OK 33 77 - 43 - 10432/2.1=8, ~10433=5...(15) QG2 ILE 23 - HG LEU 55 OK 31 80 - 39 - 2.1/615=5, 623=4...(16) QD1 ILE 67 - HG12 ILE 23 OK 29 100 - 29 - 2136/1.8=3, 2134/3.0=2...(11) HB3 LEU 55 - HG12 ILE 23 OK 25 70 - 36 - 3.0/629=2, 3.1/1699=2...(20) HB2 LYS 84 - HG12 ILE 23 OK 21 68 - 31 - ~11180=4, ~8919=2...(17) QG2 ILE 28 - HG12 ILE 23 OK 17 91 - 18 - 620/4.0=2, 623=2...(5) QG2 VAL 69 - HG LEU 55 OK 16 63 - 26 - 8450/2.1=6, ~8451=5...(6) QG2 ILE 90 - HG12 ILE 23 OK 16 90 - 17 - 620/4.0=3, 4.0/627=2...(6) QD1 ILE 11 - HG12 ILE 23 OK 15 63 - 24 - ~10288=3, 2.1/8143=2...(12) HG LEU 15 - HG LEU 55 OK 13 42 - 31 - ~8351=5, ~9511=3...(14) HG LEU 15 - HG12 ILE 23 OK 12 61 - 19 - ~399=2, 3.0/632=1...(9) QG2 ILE 28 - HG LEU 55 OK 11 67 - 16 - 623=2 QG2 VAL 69 - HG12 ILE 23 poor 9 87 - 11 - QD1 LEU 109 - HG12 ILE 23 poor 8 61 - 13 - 3040/2.1=1 QD1 ILE 11 - HG LEU 55 poor 6 44 - 15 - QG2 ILE 90 - HG LEU 55 lone 5 66 - 7 - QG2 VAL 102 - HG12 ILE 23 lone 4 65 - 6 - QD1 LEU 17 - HG12 ILE 23 lone 3 71 - 4 - QD2 LEU 17 - HG12 ILE 23 lone 3 57 - 5 - QD1 LEU 17 - HG LEU 55 lone 3 50 - 5 - QD2 LEU 17 - HG LEU 55 lone 2 39 - 5 - QG2 VAL 102 - HG LEU 55 lone 2 45 - 4 - 10211/2.1=1, ~8505=1 HB2 LYS 84 - HG LEU 55 lone 2 47 - 3 - QD1 LEU 109 - HG LEU 55 lone 1 42 - 3 - QG2 VAL 6 - HG12 ILE 23 lone 1 68 - 1 - QG2 VAL 6 - HG LEU 55 lone 1 47 - 1 - QG1 VAL 6 - HG12 ILE 23 lone 1 57 - 1 - QG1 VAL 6 - HG LEU 55 lone 0 39 - 1 - Peak 631 from cnoeabs.peaks (1.72, 1.72, 25.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 23 + HG12 ILE 23 OK 100 100 - 100 HG LEU 55 + HG LEU 55 OK 64 64 - 100 Peak 632 from cnoeabs.peaks (1.23, 1.72, 25.35 ppm; 2.96 A): 1 out of 16 assignments used, quality = 1.00: * HG13 ILE 23 + HG12 ILE 23 OK 100 100 - 100 - 1.8=100 HB2 LEU 83 - HG12 ILE 23 OK 33 99 - 34 - 648/2.1=3, ~10545=3...(18) HD2 LYS 52 - HG12 ILE 23 OK 29 96 - 30 - 648/2.1=3, 3.4/8932=2...(11) HG13 ILE 23 - HG LEU 55 OK 29 80 - 36 - 639=5, 2.1/647=3...(14) HD2 LYS 52 - HG LEU 55 OK 27 73 - 37 - 10434/2.1=5, ~8333=5...(13) HG12 ILE 67 - HG LEU 55 OK 23 69 - 34 - 9754/2.1=5, ~8429=5...(13) HG2 LYS 88 - HG12 ILE 23 OK 22 73 - 30 - 1.8/3438=3, 3427=2...(13) HB3 LEU 15 - HG LEU 55 OK 21 79 - 27 - 386/2.1=3, ~8351=3...(15) HG12 ILE 67 - HG12 ILE 23 OK 21 93 - 22 - 648/2.1=2, 616/3.0=2...(9) HB3 LEU 15 - HG12 ILE 23 OK 20 100 - 20 - 616/3.0=2, 6287/4.9=2...(9) HG2 LYS 84 - HG12 ILE 23 OK 19 88 - 22 - 11183/2.1=3, ~11180=2...(7) HD2 LYS 84 - HG12 ILE 23 OK 13 81 - 16 - 11183/2.1=2, 3.0/8915=1...(5) HB2 LEU 83 - HG LEU 55 lone 4 77 - 5 - HG2 LYS 88 - HG LEU 55 lone 2 51 - 4 - HG2 LYS 84 - HG LEU 55 lone 2 64 - 3 - HD2 LYS 84 - HG LEU 55 lone 1 57 - 2 - Peak 633 from cnoeabs.peaks (0.75, 1.72, 25.35 ppm; 3.06 A): 2 out of 22 assignments used, quality = 1.00: * QD1 ILE 23 + HG12 ILE 23 OK 100 100 - 100 - 2.1=100 HB3 LEU 55 + HG LEU 55 OK 73 73 - 100 - 3.0=100 HB3 LEU 55 - HG12 ILE 23 OK 35 96 - 36 - 641/1.8=4, 617/3.0=3...(18) QD1 ILE 23 - HG LEU 55 OK 31 80 - 39 - 647=5, 2.1/639=4...(17) QD1 ILE 11 - HG12 ILE 23 OK 30 98 - 30 - 647=4, 641/1.8=3...(13) QD2 LEU 36 - HG LEU 55 OK 21 45 - 46 - 8248/2.1=7, ~8250=4...(16) QD2 LEU 36 - HG12 ILE 23 OK 19 65 - 29 - 1052=2, 3.1/629=2...(9) HG2 LYS 52 - HG12 ILE 23 OK 17 59 - 29 - 2.9/8932=3, ~8142=2...(12) QD2 LEU 109 - HG12 ILE 23 OK 15 100 - 15 - 641/1.8=2, 617/3.0=2 QG2 VAL 69 - HG LEU 55 OK 15 62 - 25 - 8450/2.1=6, ~8451=5...(7) HG2 LYS 52 - HG LEU 55 OK 15 40 - 37 - 10432/2.1=4, ~10433=4...(14) QD1 ILE 11 - HG LEU 55 OK 14 75 - 18 - 647=2, 1698/2.1=1, 1665/3.0=1 QG2 ILE 28 - HG12 ILE 23 OK 11 81 - 13 - 641/1.8=1, 617/3.0=1 QG2 ILE 90 - HG12 ILE 23 OK 11 82 - 13 - 4.0/627=2, 641/1.8=1, 617/3.0=1 QG1 VAL 29 - HG12 ILE 23 lone 9 100 - 9 - 4.2/634=1, 641/1.8=1 QG2 VAL 69 - HG12 ILE 23 lone 8 85 - 9 - QG2 ILE 28 - HG LEU 55 poor 8 57 - 14 - 1698/2.1=1, 1665/3.0=1 QG2 VAL 29 - HG12 ILE 23 lone 6 79 - 8 - 4.2/634=1 QD2 LEU 109 - HG LEU 55 lone 4 80 - 5 - QG2 ILE 90 - HG LEU 55 lone 4 59 - 6 - QG1 VAL 29 - HG LEU 55 lone 3 80 - 3 - QG2 VAL 29 - HG LEU 55 lone 2 56 - 3 - Peak 634 from cnoeabs.peaks (8.92, 1.72, 25.35 ppm; 5.37 A): 3 out of 10 assignments used, quality = 0.97: * H ALA 24 + HG12 ILE 23 OK 91 100 - 91 - 6292/4.0=45, 6293/3.0=31...(13) H LEU 15 + HG12 ILE 23 OK 50 82 - 61 - 8829/4.0=27, 618/3.0=9...(15) H GLY 30 + HG12 ILE 23 OK 45 95 - 48 - 642/1.8=8, 618/3.0=7...(11) H ALA 24 - HG LEU 55 OK 37 80 - 46 - 3.6/628=12, 6295=6...(12) H ASN 71 - HG12 ILE 23 OK 24 92 - 26 - 4.9/10485=5, 650/2.1=4...(8) H ASN 71 - HG LEU 55 OK 23 68 - 34 - 6965/2.1=14, 4.9/10485=7...(6) H LEU 15 - HG LEU 55 OK 20 59 - 34 - 8820/4.8=5, ~370=4...(10) H TRP 80 - HG12 ILE 23 poor 9 61 - 15 - ~9999=2, 7153/8914=2...(5) H GLY 30 - HG LEU 55 poor 8 71 - 11 - 2245/2.1=2, 6383/3.0=1 H TRP 80 - HG LEU 55 poor 4 42 - 11 - 10003/2.1=3, 7154/4.8=1 Peak 635 from cnoeabs.peaks (8.80, 1.23, 25.35 ppm; 3.71 A): 3 out of 8 assignments used, quality = 0.87: * H ILE 23 + HG13 ILE 23 OK 77 100 - 77 - 4.9=44, 627/1.8=14...(11) H GLU 63 + HG13 ILE 23 OK 30 100 - 30 - 627/1.8=6, 611/3.0=5...(7) H ILE 90 + HG13 ILE 23 OK 22 96 - 23 - 627/1.8=4, 643/2.1=4...(7) H ASN 85 - HG13 ILE 23 poor 8 63 - 12 - 3.6/3209=2, 643/2.1=2...(6) H ILE 23 - HG2 LYS 88 poor 8 45 - 17 - 6287=3, 3.0/636=3...(7) H ILE 90 - HG2 LYS 88 poor 5 40 - 13 - 4.6/7570=4, 7602/3.9=3...(4) H GLU 63 - HG2 LYS 88 lone 4 44 - 9 - 9659/3.0=2, ~1964=1, ~10061=1 H ASN 85 - HG2 LYS 88 poor 3 23 - 12 - 3.6/3209=3, 4.7/3231=2...(5) Peak 636 from cnoeabs.peaks (5.50, 1.23, 25.35 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 23 + HG13 ILE 23 OK 100 100 - 100 - 4.0=100 HA ILE 23 - HG2 LYS 88 OK 16 45 - 35 - ~10076=6, 3.0/616=4...(16) Peak 637 from cnoeabs.peaks (1.77, 1.23, 25.35 ppm; 3.31 A): 1 out of 10 assignments used, quality = 1.00: * HB ILE 23 + HG13 ILE 23 OK 100 100 - 100 - 3.0=100 HG LEU 55 - HG13 ILE 23 OK 28 75 - 37 - 645/2.1=4, 629/1.8=4...(17) HB3 LEU 36 - HG13 ILE 23 OK 26 81 - 32 - 645/2.1=4, 629/1.8=4...(13) HB ILE 67 - HG13 ILE 23 OK 18 59 - 30 - 2.1/2112=3, 3.0/2092=2...(10) HB ILE 23 - HG2 LYS 88 OK 14 45 - 32 - ~10076=4, 616=3...(13) HB3 PRO 35 - HG13 ILE 23 OK 14 94 - 15 - 629/1.8=3, 645/2.1=2...(5) HG LEU 55 - HG2 LYS 88 lone 1 28 - 5 - HB ILE 67 - HG2 LYS 88 lone 1 21 - 6 - ~10076=1 HB3 LEU 36 - HG2 LYS 88 lone 1 31 - 4 - HB3 PRO 35 - HG2 LYS 88 lone 1 39 - 1 - Peak 638 from cnoeabs.peaks (0.80, 1.23, 25.35 ppm; 3.32 A): 1 out of 34 assignments used, quality = 1.00: * QG2 ILE 23 + HG13 ILE 23 OK 100 100 - 100 - 3.2=100 HG2 LYS 52 - HG13 ILE 23 OK 39 99 - 40 - 2.9/8142=4, 1534=4...(18) QD1 ILE 67 - HG13 ILE 23 OK 31 100 - 31 - 2136=4, 3.1/2112=2...(13) QD2 LEU 36 - HG13 ILE 23 OK 30 98 - 30 - 1052/1.8=3, 3.1/637=3...(12) HB3 LEU 55 - HG13 ILE 23 OK 24 70 - 35 - 3.0/637=4, 614/3.0=2...(18) HB2 LYS 84 - HG13 ILE 23 OK 20 68 - 29 - ~11180=5, ~8919=2...(15) QG2 ILE 23 - HG2 LYS 88 OK 17 45 - 39 - 10076/1.8=6, 624=3...(17) QG2 ILE 28 - HG13 ILE 23 OK 17 91 - 19 - 620/4.0=2, 624=2...(5) QD1 ILE 11 - HG13 ILE 23 OK 17 63 - 26 - 2.1/10288=4, 2.1/8766=2...(12) QG2 ILE 90 - HG13 ILE 23 OK 17 90 - 18 - 620/4.0=3, 4.0/635=2...(6) HG LEU 15 - HG13 ILE 23 OK 16 61 - 26 - 2.1/399=3, 2.1/407=2...(10) HB2 LYS 84 - HG2 LYS 88 poor 10 24 - 40 - ~3442=3, ~3441=3...(20) QG2 VAL 69 - HG13 ILE 23 poor 9 87 - 10 - 646/2.1=1 QD1 LEU 109 - HG13 ILE 23 poor 8 61 - 13 - 3040/2.1=2 HG2 LYS 52 - HG2 LYS 88 poor 6 43 - 15 - 10076/1.8=3, 1531/3.0=1 QD1 ILE 67 - HG2 LYS 88 poor 5 45 - 11 - 11166/1.8=2, 8431/3.0=1 QD1 LEU 17 - HG13 ILE 23 lone 4 71 - 6 - QD2 LEU 36 - HG2 LYS 88 lone 4 42 - 9 - 10076/1.8=2, 9166/3.8=2...(4) QG2 VAL 102 - HG13 ILE 23 lone 4 65 - 6 - QD2 LEU 17 - HG13 ILE 23 lone 4 57 - 6 - QG2 VAL 69 - HG2 LYS 88 lone 3 34 - 8 - 10076/1.8=2, 8449/3.0=1 QG2 ILE 28 - HG2 LYS 88 lone 2 36 - 6 - 10076/1.8=1 QG2 ILE 90 - HG2 LYS 88 lone 2 36 - 6 - 10076/1.8=1 HB3 LEU 55 - HG2 LYS 88 lone 2 25 - 7 - 10076/1.8=1 QD1 LEU 17 - HG2 LYS 88 lone 2 26 - 7 - HG LEU 15 - HG2 LYS 88 lone 1 22 - 6 - QD2 LEU 17 - HG2 LYS 88 lone 1 20 - 7 - QD1 ILE 11 - HG2 LYS 88 lone 1 23 - 5 - QD1 LEU 109 - HG2 LYS 88 lone 1 22 - 4 - QG2 VAL 6 - HG13 ILE 23 lone 1 68 - 1 - QG1 VAL 6 - HG13 ILE 23 lone 1 57 - 1 - QG2 VAL 102 - HG2 LYS 88 lone 0 23 - 2 - QG2 VAL 6 - HG2 LYS 88 lone 0 24 - 0 - QG1 VAL 6 - HG2 LYS 88 lone 0 20 - 0 - Peak 639 from cnoeabs.peaks (1.72, 1.23, 25.35 ppm; 2.90 A): 1 out of 16 assignments used, quality = 1.00: * HG12 ILE 23 + HG13 ILE 23 OK 100 100 - 100 - 1.8=100 HG LEU 55 - HG13 ILE 23 OK 29 88 - 33 - 632=4, 647/2.1=3...(14) HB3 LYS 88 - HG2 LYS 88 OK 27 28 - 97 - 3.0=94, 3418/1.8=10...(33) HB3 LEU 36 - HG13 ILE 23 OK 19 84 - 23 - 615/3.0=2, 647/2.1=2...(7) HB3 LYS 88 - HG13 ILE 23 OK 17 75 - 23 - 647/2.1=2, ~3405=2...(10) HB VAL 25 - HG13 ILE 23 OK 17 98 - 17 - 615/3.0=2, 647/2.1=2...(7) HB3 ARG 66 - HG13 ILE 23 OK 16 100 - 16 - 647/2.1=2, 615/3.0=1, 623/3.2=1 HG12 ILE 23 - HG2 LYS 88 OK 12 45 - 27 - 632=3, ~10076=2...(10) HB3 ARG 66 - HG2 LYS 88 poor 10 44 - 22 - 3438/1.8=2, 3405/3.0=1...(4) HB VAL 25 - HG2 LYS 88 poor 7 42 - 16 - 3418/1.8=2, 3417=2, 3405/3.0=1 HB2 GLN 96 - HG2 LYS 88 poor 7 45 - 15 - ~10137=2, 10136/1.8=2, ~10086=1 HB3 PRO 35 - HG13 ILE 23 lone 6 65 - 8 - 615/3.0=1 HB2 GLN 96 - HG13 ILE 23 lone 5 100 - 5 - HG LEU 55 - HG2 LYS 88 lone 1 35 - 4 - HB3 LEU 36 - HG2 LYS 88 lone 1 32 - 3 - HB3 PRO 35 - HG2 LYS 88 lone 0 23 - 1 - Peak 640 from cnoeabs.peaks (1.23, 1.23, 25.35 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 23 + HG13 ILE 23 OK 100 100 - 100 HG2 LYS 88 - HG2 LYS 88 OK 27 27 - 100 Peak 641 from cnoeabs.peaks (0.75, 1.23, 25.35 ppm; 3.19 A): 1 out of 22 assignments used, quality = 1.00: * QD1 ILE 23 + HG13 ILE 23 OK 100 100 - 100 - 2.1=100 HB3 LEU 55 - HG13 ILE 23 OK 34 96 - 35 - 617/3.0=4, 3.0/637=3...(17) QD1 ILE 11 - HG13 ILE 23 OK 32 98 - 32 - 2.1/10288=4, 648=4...(13) HG2 LYS 52 - HG13 ILE 23 OK 19 59 - 32 - 2.9/8142=4, 1.8/1545=3...(13) QD2 LEU 36 - HG13 ILE 23 OK 16 65 - 25 - 3.1/637=3, 1052/1.8=2...(9) QD2 LEU 109 - HG13 ILE 23 OK 15 100 - 15 - 617/3.0=2, 633/1.8=1, ~3040=1 QD1 ILE 23 - HG2 LYS 88 OK 15 45 - 33 - 648=3, ~10076=2...(14) QG2 ILE 90 - HG13 ILE 23 OK 11 82 - 14 - 4.0/635=2, 617/3.0=1, 609/4.0=1 QG2 ILE 28 - HG13 ILE 23 OK 11 81 - 14 - 617/3.0=1 QG1 VAL 29 - HG13 ILE 23 lone 10 100 - 9 - 4.2/642=2, 617/3.0=1 QG2 VAL 69 - HG13 ILE 23 lone 8 85 - 9 - QG2 VAL 29 - HG13 ILE 23 lone 6 79 - 8 - 4.2/642=2 HB3 LEU 55 - HG2 LYS 88 lone 3 40 - 6 - HG2 LYS 52 - HG2 LYS 88 poor 2 21 - 11 - QD2 LEU 109 - HG2 LYS 88 lone 2 45 - 5 - QD1 ILE 11 - HG2 LYS 88 lone 2 42 - 5 - QG2 VAL 69 - HG2 LYS 88 lone 2 33 - 6 - 8449/3.0=1, 8449/3.0=1 QD2 LEU 36 - HG2 LYS 88 lone 1 23 - 6 - 9166/3.8=1 QG2 ILE 90 - HG2 LYS 88 lone 1 31 - 4 - QG2 ILE 28 - HG2 LYS 88 lone 1 31 - 4 - QG1 VAL 29 - HG2 LYS 88 lone 1 45 - 2 - QG2 VAL 29 - HG2 LYS 88 lone 0 30 - 1 - Peak 642 from cnoeabs.peaks (8.92, 1.23, 25.35 ppm; 5.51 A): 3 out of 10 assignments used, quality = 0.97: * H ALA 24 + HG13 ILE 23 OK 89 100 - 89 - 6292/4.0=46, 6293/3.0=32...(13) H LEU 15 + HG13 ILE 23 OK 55 82 - 67 - 8829/4.0=28, 618/3.0=10...(14) H GLY 30 + HG13 ILE 23 OK 46 95 - 48 - 618/3.0=7, 6382/2.1=6...(12) H ASN 71 - HG13 ILE 23 OK 20 92 - 22 - 650/2.1=4, 634/1.8=3...(6) H ALA 24 - HG2 LYS 88 OK 12 45 - 26 - 3.6/636=5, 4.4/616=3...(10) H TRP 80 - HG13 ILE 23 poor 9 61 - 15 - 2.9/9999=3, 634/1.8=1...(4) H LEU 15 - HG2 LYS 88 poor 3 31 - 10 - 8829/636=2, 4.0/375=1 H ASN 71 - HG2 LYS 88 lone 2 37 - 6 - 6956/3.9=2 H TRP 80 - HG2 LYS 88 lone 1 22 - 6 - ~9998=2 H GLY 30 - HG2 LYS 88 lone 1 39 - 3 - Peak 643 from cnoeabs.peaks (8.80, 0.75, 13.70 ppm; 4.05 A): 4 out of 8 assignments used, quality = 0.94: * H ILE 23 + QD1 ILE 23 OK 82 100 - 83 - 5.0=54, 635/2.1=19...(9) H GLU 63 + QD1 ILE 23 OK 33 100 - 33 - 635/2.1=7, 627/2.1=7...(7) H ILE 90 + QD1 ILE 23 OK 28 96 - 29 - 635/2.1=6, 627/2.1=5...(9) H ILE 23 + QD1 ILE 11 OK 25 95 - 27 - 3.0/644=6, 6288=5...(9) H ILE 90 - QD1 ILE 11 OK 16 89 - 18 - 10823/2.1=5, 3.0/3538=2...(6) H ASN 85 - QD1 ILE 23 OK 13 63 - 21 - 4.7/11180=6, 3.6/8919=5...(6) H GLU 63 - QD1 ILE 11 lone 5 94 - 5 - H ASN 85 - QD1 ILE 11 lone 4 56 - 8 - 4.7/11180=2, 3.6/8919=2 Peak 644 from cnoeabs.peaks (5.50, 0.75, 13.70 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 23 + QD1 ILE 23 OK 100 100 - 100 - 4.2=100 HA ILE 23 - QD1 ILE 11 OK 33 95 - 35 - 3.0/645=5, 3.0/643=5...(10) Peak 645 from cnoeabs.peaks (1.77, 0.75, 13.70 ppm; 2.95 A): 3 out of 10 assignments used, quality = 0.92: * HB ILE 23 + QD1 ILE 23 OK 86 100 - 86 - 3.2=76, 629/2.1=12...(12) HG LEU 55 + QD1 ILE 23 OK 24 75 - 33 - 637/2.1=4, 629/2.1=3...(14) HB ILE 23 + QD1 ILE 11 OK 23 95 - 24 - 617=5, 3.0/644=3...(9) HB3 LEU 36 - QD1 ILE 23 OK 22 81 - 28 - 637/2.1=3, 629/2.1=3...(9) HB ILE 67 - QD1 ILE 23 OK 13 59 - 22 - 3.0/8058=2, 637/2.1=2...(7) HB3 PRO 35 - QD1 ILE 23 OK 12 94 - 13 - 629/2.1=2, 637/2.1=2...(5) HB3 LEU 36 - QD1 ILE 11 OK 10 73 - 14 - HG LEU 55 - QD1 ILE 11 poor 9 68 - 14 - 2.1/1698=1, 3.0/1665=1 HB ILE 67 - QD1 ILE 11 poor 9 53 - 17 - 3.0/8058=2, ~9758=1...(6) HB3 PRO 35 - QD1 ILE 11 lone 3 87 - 4 - Peak 646 from cnoeabs.peaks (0.80, 0.75, 13.70 ppm; 2.40 A): 7 out of 33 assignments used, quality = 0.90: * QG2 ILE 23 + QD1 ILE 23 OK 61 100 - 61 - 3.3=40, 2.1/645=8...(11) QG2 ILE 28 + QD1 ILE 11 OK 34 83 - 41 - 625=5, 2.1/187=3...(24) HG2 LYS 52 + QD1 ILE 23 OK 21 99 - 22 - 2.9/8144=3, 638/2.1=2...(7) QD2 LEU 36 + QD1 ILE 23 OK 16 98 - 16 - 1052/2.1=2, 3.1/645=1...(4) QG2 ILE 23 + QD1 ILE 11 OK 16 95 - 17 - 625=2, 2.1/645=2...(5) QD1 ILE 67 + QD1 ILE 23 OK 16 100 - 16 - 2136/2.1=2, 2.1/648=1...(5) QG2 ILE 90 + QD1 ILE 11 OK 15 82 - 19 - 625=2, ~8763=2, ~8764=1...(6) HG2 LYS 52 - QD1 ILE 11 OK 15 93 - 16 - 2.9/8144=2, 9413/8935=2 QG2 VAL 69 - QD1 ILE 11 OK 14 79 - 17 - 9800/4.2=2, 8577/8935=2...(6) QD1 ILE 67 - QD1 ILE 11 OK 13 95 - 14 - 10468/8935=1, 4.2/8058=1 HB3 LEU 55 - QD1 ILE 23 OK 12 70 - 18 - 3.0/645=2, 1.8/1665=2 QG2 ILE 28 - QD1 ILE 23 OK 11 91 - 12 - 625=2, 620/4.2=1 QD1 LEU 17 - QD1 ILE 11 OK 11 64 - 17 - 3.1/10311=2, 3.1/8052=2, ~172=1 HB2 LYS 84 - QD1 ILE 23 OK 11 68 - 16 - 1.8/11180=3, 3.0/8919=2 QD2 LEU 36 - QD1 ILE 11 OK 10 91 - 12 - 9145/4.9=1 QD1 ILE 11 - QD1 ILE 23 poor 9 63 - 14 - 2.1/189=2, 2.1/183=2...(4) QD2 LEU 17 - QD1 ILE 11 poor 9 51 - 17 - 3.1/10311=2, 3.1/8052=2 QG2 ILE 90 - QD1 ILE 23 lone 9 90 - 10 - 625=1, 620/4.2=1 QG2 VAL 69 - QD1 ILE 23 lone 8 87 - 9 - 8577/8935=1 HG LEU 15 - QD1 ILE 23 poor 6 61 - 10 - QD1 LEU 109 - QD1 ILE 23 lone 6 61 - 9 - 3040=2, 3.1/3008=1...(4) HB3 LEU 55 - QD1 ILE 11 lone 5 62 - 9 - QD1 LEU 109 - QD1 ILE 11 lone 5 55 - 9 - 3040=2, 3.1/3008=1...(4) HB2 LYS 84 - QD1 ILE 11 lone 3 60 - 5 - QG2 VAL 102 - QD1 ILE 11 lone 3 58 - 5 - QG2 VAL 102 - QD1 ILE 23 lone 2 65 - 3 - HG LEU 15 - QD1 ILE 11 lone 2 55 - 4 - QD1 LEU 17 - QD1 ILE 23 lone 2 71 - 3 - QD2 LEU 17 - QD1 ILE 23 lone 2 57 - 3 - QG2 VAL 6 - QD1 ILE 11 lone 1 60 - 1 - QG1 VAL 6 - QD1 ILE 11 lone 1 51 - 1 - QG2 VAL 6 - QD1 ILE 23 lone 0 68 - 1 - QG1 VAL 6 - QD1 ILE 23 lone 0 57 - 1 - Peak 647 from cnoeabs.peaks (1.72, 0.75, 13.70 ppm; 2.88 A): 1 out of 16 assignments used, quality = 1.00: * HG12 ILE 23 + QD1 ILE 23 OK 100 100 - 100 - 2.1=100 HG LEU 55 - QD1 ILE 23 OK 30 88 - 34 - 639/2.1=3, 633=3...(13) HG12 ILE 23 - QD1 ILE 11 OK 26 95 - 27 - 1.8/641=3, 633=3...(12) HB3 LEU 36 - QD1 ILE 23 OK 21 84 - 25 - 639/2.1=2, 615/3.2=2...(9) HB3 LYS 88 - QD1 ILE 23 OK 18 75 - 24 - 639/2.1=2, 10320=2...(13) HB3 ARG 66 - QD1 ILE 23 OK 18 100 - 18 - 639/2.1=2, 615/3.2=1...(4) HB VAL 25 - QD1 ILE 23 OK 17 98 - 18 - 615/3.2=2, 639/2.1=2...(9) HG LEU 55 - QD1 ILE 11 OK 13 80 - 16 - 633=1, 2.1/1698=1, 3.0/1665=1 HB VAL 25 - QD1 ILE 11 OK 13 91 - 14 - 4.4/185=2, ~8945=2...(6) HB3 LEU 36 - QD1 ILE 11 OK 11 76 - 14 - HB3 ARG 66 - QD1 ILE 11 lone 7 95 - 7 - HB3 PRO 35 - QD1 ILE 23 lone 6 65 - 9 - 2.3/10311=1 HB2 GLN 96 - QD1 ILE 23 lone 5 100 - 5 - HB3 LYS 88 - QD1 ILE 11 lone 4 68 - 5 - HB2 GLN 96 - QD1 ILE 11 lone 3 95 - 3 - HB3 PRO 35 - QD1 ILE 11 lone 2 58 - 3 - Peak 648 from cnoeabs.peaks (1.23, 0.75, 13.70 ppm; 2.84 A): 1 out of 16 assignments used, quality = 1.00: * HG13 ILE 23 + QD1 ILE 23 OK 100 100 - 100 - 2.1=100 HB2 LEU 83 - QD1 ILE 23 OK 33 99 - 33 - 3.1/8546=5, 3.1/10570=3...(16) HD2 LYS 52 - QD1 ILE 23 OK 30 96 - 31 - 3.4/8144=3, 632/2.1=2...(8) HG13 ILE 23 - QD1 ILE 11 OK 25 95 - 26 - 641=4, 10288/2.1=3...(10) HD2 LYS 52 - QD1 ILE 11 OK 21 89 - 24 - 10288/2.1=3, 9415/8935=2...(6) HG2 LYS 84 - QD1 ILE 23 OK 21 88 - 24 - 3.0/11180=4, 11183=3...(8) HG12 ILE 67 - QD1 ILE 23 OK 20 93 - 21 - 632/2.1=2, 2.1/646=2...(7) HG2 LYS 88 - QD1 ILE 23 OK 19 73 - 26 - ~10076=2, 641=2...(12) HB3 LEU 15 - QD1 ILE 23 OK 18 100 - 18 - 616/3.2=2, 632/2.1=2...(7) HD2 LYS 84 - QD1 ILE 23 OK 16 81 - 20 - 3.8/11180=3, 2.9/11183=2...(5) HG12 ILE 67 - QD1 ILE 11 OK 16 85 - 19 - 10288/2.1=3, 4.0/8058=2...(5) HB3 LEU 15 - QD1 ILE 11 lone 8 95 - 9 - 4.6/192=1, 10288/2.1=1 HG2 LYS 84 - QD1 ILE 11 lone 6 80 - 8 - 3.0/11180=1, 11183=1 HB2 LEU 83 - QD1 ILE 11 lone 5 93 - 5 - HD2 LYS 84 - QD1 ILE 11 lone 4 73 - 6 - 3.8/11180=1 HG2 LYS 88 - QD1 ILE 11 lone 3 66 - 4 - Peak 649 from cnoeabs.peaks (0.75, 0.75, 13.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 23 + QD1 ILE 23 OK 100 100 - 100 QD1 ILE 11 + QD1 ILE 11 OK 92 92 - 100 Peak 650 from cnoeabs.peaks (8.92, 0.75, 13.70 ppm; 4.01 A): 5 out of 10 assignments used, quality = 0.95: * H ALA 24 + QD1 ILE 23 OK 74 100 - 74 - 6292/4.2=28, 6293/3.2=21...(12) H ASN 71 + QD1 ILE 11 OK 41 84 - 49 - 4.9/8935=10, 3.6/10837=6...(15) H GLY 30 + QD1 ILE 23 OK 34 95 - 36 - 2.9/8199=6, 2.9/8202=5...(11) H LEU 15 + QD1 ILE 23 OK 33 82 - 41 - 8829/4.2=15, 618/3.2=6...(10) H ALA 24 + QD1 ILE 11 OK 29 95 - 30 - 3.6/644=5, 6297=4...(13) H GLY 30 - QD1 ILE 11 OK 26 88 - 29 - 2.9/8199=5, 2.9/8202=5...(9) H ASN 71 - QD1 ILE 23 OK 26 92 - 28 - 4.9/8935=7, 3.6/10837=3...(9) H LEU 15 - QD1 ILE 11 OK 12 74 - 15 - 4.6/192=3, 6152/2.9=2...(4) H TRP 80 - QD1 ILE 23 poor 7 61 - 11 - 7153/8918=1, 4.5/8907=1, ~9999=1 H TRP 80 - QD1 ILE 11 lone 3 55 - 6 - Peak 651 from cnoeabs.peaks (8.92, 4.25, 50.30 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: * H ALA 24 + HA ALA 24 OK 100 100 - 100 - 3.0=100 H LEU 15 - HA ALA 24 OK 31 82 - 38 - 3.6/8955=16, 655/2.1=9...(6) H GLY 30 - HA ALA 24 OK 25 95 - 27 - 2.9/8205=4, 6380=4...(12) H ASN 71 - HA ALA 24 OK 11 92 - 11 - 655/2.1=2, 2.9/2254=2, ~2246=1 H TRP 80 - HA ALA 24 lone 3 61 - 5 - 10275/3.6=1 Peak 652 from cnoeabs.peaks (4.25, 4.25, 50.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 24 + HA ALA 24 OK 100 100 - 100 Peak 653 from cnoeabs.peaks (0.20, 4.25, 50.30 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 24 + HA ALA 24 OK 100 100 - 100 - 2.1=100 QG1 VAL 102 - HA ALA 24 OK 26 79 - 33 - 6299/3.0=5, 2884=4...(16) Peak 654 from cnoeabs.peaks (7.45, 4.25, 50.30 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.96: * H VAL 25 + HA ALA 24 OK 96 100 - 96 - 3.6=93, 6304/2.1=29...(10) H GLY 97 - HA ALA 24 lone 4 88 - 5 - 4.5/8966=1 HZ2 TRP 60 - HA ALA 24 lone 4 98 - 4 - 658/2.1=2 HZ3 TRP 16 - HA ALA 24 lone 3 100 - 3 - 658/2.1=1 HE22 GLN 89 - HA ALA 24 lone 2 95 - 2 - HZ2 TRP 16 - HA ALA 24 lone 2 90 - 2 - Peak 655 from cnoeabs.peaks (8.92, 0.20, 23.38 ppm; 3.99 A): 1 out of 5 assignments used, quality = 1.00: * H ALA 24 + QB ALA 24 OK 100 100 - 100 - 2.9=100 H LEU 15 - QB ALA 24 OK 40 82 - 48 - 3.6/8957=12, 4.6/8808=8...(13) H GLY 30 - QB ALA 24 OK 16 95 - 17 - 651/2.1=5, ~8205=2...(7) H ASN 71 - QB ALA 24 lone 9 92 - 9 - 651/2.1=2, ~2246=1 H TRP 80 - QB ALA 24 lone 4 61 - 6 - 10318/4.4=1, 10275/3.5=1 Peak 656 from cnoeabs.peaks (4.25, 0.20, 23.38 ppm; 3.45 A): 1 out of 10 assignments used, quality = 1.00: * HA ALA 24 + QB ALA 24 OK 100 100 - 100 - 2.1=100 HA VAL 102 - QB ALA 24 OK 31 99 - 31 - 6298/2.9=4, 2874=4...(14) HA ILE 28 - QB ALA 24 OK 19 100 - 19 - 9055=3, 6303/3.5=2...(7) HA VAL 29 - QB ALA 24 OK 11 94 - 12 - 3.5/655=2, 6298/2.9=2 HA LEU 109 - QB ALA 24 lone 9 100 - 9 - 6298/2.9=2, 4.0/8149=1, ~3012=1 HA SER 38 - QB ALA 24 lone 7 98 - 7 - ~6463=2, 9221/8279=1 HA ALA 47 - QB ALA 24 lone 5 85 - 6 - 9221/8279=1, 6303/3.5=1 HB THR 74 - QB ALA 24 lone 4 84 - 5 - HA ASN 87 - QB ALA 24 lone 1 82 - 2 - HA3 GLY 106 - QB ALA 24 lone 1 93 - 1 - Peak 657 from cnoeabs.peaks (0.20, 0.20, 23.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 24 + QB ALA 24 OK 100 100 - 100 Peak 658 from cnoeabs.peaks (7.45, 0.20, 23.38 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 25 + QB ALA 24 OK 100 100 - 100 - 3.5=100 HZ2 TRP 60 - QB ALA 24 lone 8 98 - 8 - 659/4.4=2, 654/2.1=1 HZ3 TRP 16 - QB ALA 24 lone 5 100 - 5 - 659/4.4=2 HZ2 TRP 16 - QB ALA 24 lone 4 90 - 4 - H GLY 97 - QB ALA 24 lone 4 88 - 4 - 654/2.1=1 HE22 GLN 89 - QB ALA 24 lone 3 95 - 3 - Peak 659 from cnoeabs.peaks (7.45, 5.11, 60.23 ppm; 4.54 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 25 + HA VAL 25 OK 100 100 - 100 - 3.0=100 HZ2 TRP 60 - HA VAL 25 OK 18 98 - 19 - 677/3.2=3, 665/3.0=2...(9) HZ3 TRP 16 - HA VAL 25 OK 17 100 - 17 - 8840/3.2=4, 665/3.0=2...(5) HZ2 TRP 16 - HA VAL 25 lone 9 90 - 10 - 677/3.2=2, 671/3.2=1, 665/3.0=1 H GLY 97 - HA VAL 25 lone 9 88 - 10 - 665/3.0=2, 677/3.2=1, 671/3.2=1 HE22 GLN 89 - HA VAL 25 lone 6 95 - 7 - 665/3.0=1, 677/3.2=1 Peak 660 from cnoeabs.peaks (5.11, 5.11, 60.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 25 + HA VAL 25 OK 100 100 - 100 Peak 661 from cnoeabs.peaks (1.71, 5.11, 60.23 ppm; 5.30 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 25 + HA VAL 25 OK 100 100 - 100 - 3.0=100 HB3 LEU 36 - HA VAL 25 OK 45 59 - 75 - ~8244=11, 3.1/8942=10...(29) HB3 LYS 88 - HA VAL 25 OK 40 94 - 42 - 666=6, 679/3.2=5...(15) HG12 ILE 23 - HA VAL 25 OK 33 98 - 34 - 6306/3.0=5, 679/3.2=4...(15) HB3 ARG 66 - HA VAL 25 OK 33 100 - 33 - 6306/3.0=4, 2.9/8942=3...(17) HG LEU 55 - HA VAL 25 OK 32 65 - 50 - ~8947=8, ~8150=7...(19) HB2 GLN 96 - HA VAL 25 OK 14 96 - 14 - 4.1/659=2, 6306/3.0=1 HB3 LYS 31 - HA VAL 25 lone 7 68 - 9 - 6313/3.6=1, ~8952=1 Peak 662 from cnoeabs.peaks (0.85, 5.11, 60.23 ppm; 3.39 A): 1 out of 14 assignments used, quality = 1.00: * QG2 VAL 25 + HA VAL 25 OK 100 100 - 100 - 3.2=100 QD1 LEU 12 - HA VAL 25 OK 42 100 - 42 - 3.8/10292=12, 672=7...(11) HG LEU 15 - HA VAL 25 OK 29 100 - 29 - 5.0/8828=4, 3.0/663=3...(13) QD1 LEU 51 - HA VAL 25 OK 25 99 - 25 - 672=4, 6307/3.0=2...(11) QG2 ILE 11 - HA VAL 25 OK 23 100 - 23 - 161/3.6=5, 4.0/664=2...(9) QG2 VAL 102 - HA VAL 25 OK 17 99 - 17 - 6307/3.0=2, 8149/4.4=2...(4) HD2 LYS 98 - HA VAL 25 OK 14 92 - 15 - 3.5/8942=1, 1.8/8942=1 QD2 LEU 17 - HA VAL 25 lone 10 100 - 10 - 6314/3.6=1 QD1 LEU 17 - HA VAL 25 lone 8 99 - 9 - 6314/3.6=1 HB2 LYS 84 - HA VAL 25 lone 8 99 - 8 - QD1 LEU 109 - HA VAL 25 lone 8 100 - 8 - 6307/3.0=1 QG1 VAL 103 - HA VAL 25 lone 3 87 - 4 - QG1 VAL 6 - HA VAL 25 lone 3 100 - 3 - QG2 VAL 6 - HA VAL 25 lone 3 99 - 3 - Peak 663 from cnoeabs.peaks (0.97, 5.11, 60.23 ppm; 3.67 A): 1 out of 8 assignments used, quality = 1.00: * QG1 VAL 25 + HA VAL 25 OK 100 100 - 100 - 3.2=100 QG2 THR 37 - HA VAL 25 OK 43 90 - 48 - 8266/3.0=14, 8263/3.0=8...(14) HB2 LEU 15 - HA VAL 25 OK 34 94 - 36 - 4.0/8828=7, 3.0/662=3...(16) QG1 VAL 14 - HA VAL 25 OK 31 82 - 38 - 4.2/8828=6, ~8959=5...(13) HG13 ILE 28 - HA VAL 25 OK 17 91 - 19 - 6315/3.6=6, 6308/3.0=2...(6) HG3 LYS 52 - HA VAL 25 OK 11 68 - 16 - 2.9/8942=2, 669/3.0=1 QG1 VAL 76 - HA VAL 25 OK 10 70 - 15 - 9915/3.0=2, ~8947=1, 669/3.0=1 QG2 THR 74 - HA VAL 25 lone 6 98 - 6 - 9915/3.0=1 Peak 664 from cnoeabs.peaks (9.00, 5.11, 60.23 ppm; 3.39 A): 2 out of 3 assignments used, quality = 0.92: * H ASP 26 + HA VAL 25 OK 91 100 - 91 - 3.6=85, 682/3.2=15...(9) H ILE 11 + HA VAL 25 OK 13 73 - 17 - 682/3.2=7, 676/3.2=3...(5) H SER 34 - HA VAL 25 lone 8 98 - 8 - 682/3.2=2, 670/3.0=2...(4) Peak 665 from cnoeabs.peaks (7.45, 1.71, 35.27 ppm; 3.74 A): 1 out of 12 assignments used, quality = 0.97: * H VAL 25 + HB VAL 25 OK 97 100 - 97 - 3.8=94, 671/2.1=16...(9) HE22 GLN 89 - HB3 LYS 88 OK 17 85 - 20 - 6.9/3423=4, 5.9/3414=2...(8) H VAL 25 - HB3 LYS 88 OK 15 93 - 16 - 6306=4, 3.0/666=3...(6) HZ2 TRP 60 - HB VAL 25 OK 12 98 - 12 - 677/2.1=3, 659/3.0=2...(4) HZ3 TRP 16 - HB VAL 25 OK 11 100 - 11 - 8840/2.1=3, 659/3.0=2...(4) H GLY 97 - HB3 LYS 88 poor 10 78 - 12 - 10139/3.0=2, 3.6/10063=2...(4) H GLY 97 - HB VAL 25 lone 8 88 - 8 - 659/3.0=1, 677/2.1=1...(4) HE22 GLN 89 - HB VAL 25 lone 6 95 - 6 - HZ2 TRP 60 - HB3 LYS 88 lone 6 89 - 6 - HZ2 TRP 16 - HB VAL 25 lone 5 90 - 6 - 677/2.1=2, 659/3.0=1 HZ2 TRP 16 - HB3 LYS 88 lone 5 79 - 6 - 10588/10073=3, 10295/3.0=2 HZ3 TRP 16 - HB3 LYS 88 lone 3 92 - 3 - 10588/10073=2 Peak 666 from cnoeabs.peaks (5.11, 1.71, 35.27 ppm; 4.14 A): 1 out of 8 assignments used, quality = 1.00: * HA VAL 25 + HB VAL 25 OK 100 100 - 100 - 3.0=100 HA PHE 99 - HB VAL 25 OK 45 100 - 45 - 678/2.1=8, 10160/2.1=7...(17) HA VAL 25 - HB3 LYS 88 OK 27 93 - 28 - 3.2/679=4, 661=3...(14) HA ASN 20 - HB VAL 25 OK 22 100 - 22 - 678/2.1=4, 672/2.1=3...(10) HA ASP 46 - HB VAL 25 OK 12 90 - 13 - 3.6/8970=3, 6305/3.8=2...(5) HA PHE 99 - HB3 LYS 88 lone 3 93 - 4 - HA ASP 46 - HB3 LYS 88 lone 3 79 - 3 - HA ASN 20 - HB3 LYS 88 lone 2 93 - 2 - Peak 667 from cnoeabs.peaks (1.71, 1.71, 35.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 25 + HB VAL 25 OK 100 100 - 100 HB3 LYS 88 + HB3 LYS 88 OK 84 84 - 100 Peak 668 from cnoeabs.peaks (0.85, 1.71, 35.27 ppm; 3.03 A): 1 out of 28 assignments used, quality = 1.00: * QG2 VAL 25 + HB VAL 25 OK 100 100 - 100 - 2.1=100 HB2 LYS 84 - HB3 LYS 88 OK 35 91 - 39 - 3.0/3417=3, 1.8/3419=2...(23) QD1 LEU 12 - HB VAL 25 OK 31 100 - 31 - 673=4, 672/3.0=3...(12) HG LEU 15 - HB VAL 25 OK 25 100 - 25 - ~8949=3, 390/2.1=3...(12) QD1 LEU 12 - HB3 LYS 88 OK 24 93 - 25 - 673=3, 3.1/3417=2...(12) QD1 LEU 51 - HB VAL 25 OK 22 99 - 22 - 680/2.1=2, 673=2...(8) QG2 VAL 25 - HB3 LYS 88 OK 21 93 - 22 - 2.1/679=3, 673=2...(11) QG2 ILE 11 - HB VAL 25 OK 19 100 - 19 - 161/4.4=3, 680/2.1=2...(7) HD2 LYS 98 - HB VAL 25 OK 11 92 - 12 - 680/2.1=1 QG2 VAL 102 - HB VAL 25 OK 11 99 - 11 - 6307/3.8=1, 662/3.0=1, 680/2.1=1 HB2 LYS 84 - HB VAL 25 lone 8 99 - 8 - QD1 LEU 109 - HB VAL 25 lone 8 100 - 8 - QD2 LEU 17 - HB VAL 25 lone 7 100 - 7 - QD2 LEU 17 - HB3 LYS 88 lone 7 93 - 7 - 486/1.8=1 QD1 LEU 17 - HB VAL 25 lone 6 99 - 6 - QD1 LEU 17 - HB3 LYS 88 lone 6 90 - 7 - HG LEU 15 - HB3 LYS 88 lone 6 92 - 6 - QD1 LEU 109 - HB3 LYS 88 lone 5 92 - 6 - QG2 ILE 11 - HB3 LYS 88 lone 5 93 - 5 - HD2 LYS 98 - HB3 LYS 88 lone 4 82 - 5 - QD1 LEU 51 - HB3 LYS 88 lone 4 91 - 4 - QG1 VAL 6 - HB VAL 25 lone 2 100 - 2 - QG2 VAL 6 - HB VAL 25 lone 2 99 - 2 - QG2 VAL 102 - HB3 LYS 88 lone 2 92 - 2 - QG1 VAL 103 - HB VAL 25 lone 2 87 - 2 - QG1 VAL 103 - HB3 LYS 88 lone 1 76 - 1 - QG1 VAL 6 - HB3 LYS 88 lone 1 93 - 1 - QG2 VAL 6 - HB3 LYS 88 lone 1 91 - 1 - Peak 669 from cnoeabs.peaks (0.97, 1.71, 35.27 ppm; 2.92 A): 1 out of 16 assignments used, quality = 1.00: * QG1 VAL 25 + HB VAL 25 OK 100 100 - 100 - 2.1=100 QG2 THR 37 - HB VAL 25 OK 34 90 - 38 - 8263=11, 8266/3.8=7...(11) QG1 VAL 25 - HB3 LYS 88 OK 23 93 - 24 - 679=5, 8945/1.8=2...(9) HB2 LEU 15 - HB VAL 25 OK 22 94 - 23 - 663/3.0=2, ~8949=2...(12) QG1 VAL 14 - HB VAL 25 OK 16 82 - 19 - 663/3.0=2, 679=2...(9) HG13 ILE 28 - HB VAL 25 OK 11 91 - 12 - 6315/4.4=3, 663/3.0=1 HG3 LYS 52 - HB VAL 25 poor 9 68 - 13 - 1.8/10320=1 HG3 LYS 52 - HB3 LYS 88 poor 8 58 - 14 - 1.8/10320=1, ~10076=1 QG1 VAL 76 - HB VAL 25 poor 7 70 - 10 - ~8947=1 QG2 THR 37 - HB3 LYS 88 lone 5 79 - 6 - 8263=2 HB2 LEU 15 - HB3 LYS 88 lone 5 84 - 5 - QG1 VAL 76 - HB3 LYS 88 lone 4 60 - 7 - 4.2/3423=2, 2.1/10087=1 QG2 THR 74 - HB VAL 25 lone 3 98 - 3 - HG13 ILE 28 - HB3 LYS 88 lone 3 81 - 3 - QG1 VAL 14 - HB3 LYS 88 lone 1 72 - 2 - QG2 THR 74 - HB3 LYS 88 lone 1 89 - 1 - Peak 670 from cnoeabs.peaks (9.00, 1.71, 35.27 ppm; 4.69 A): 1 out of 6 assignments used, quality = 1.00: * H ASP 26 + HB VAL 25 OK 100 100 - 100 - 4.4=100 H ILE 11 - HB VAL 25 OK 25 73 - 35 - 682/2.1=12, 676/2.1=6...(8) H SER 34 - HB VAL 25 OK 18 98 - 18 - 682/2.1=4, 6309/3.8=3...(4) H ASP 26 - HB3 LYS 88 OK 17 93 - 18 - 3.6/666=4, 6313=4...(5) H ILE 11 - HB3 LYS 88 lone 4 63 - 7 - H SER 34 - HB3 LYS 88 lone 3 89 - 4 - Peak 671 from cnoeabs.peaks (7.45, 0.85, 24.01 ppm; 3.39 A): 3 out of 18 assignments used, quality = 0.88: * H VAL 25 + QG2 VAL 25 OK 82 100 - 82 - 4.0=61, 6306/2.1=17...(10) H VAL 25 + QD1 LEU 12 OK 25 99 - 26 - 6307=6, 3.0/672=4...(8) H VAL 25 + QD1 LEU 51 OK 15 83 - 18 - 6307=4, 3.0/662=2...(7) HZ2 TRP 16 - QD1 LEU 12 poor 10 86 - 11 - 10987/2.1=4, ~10297=2, ~10297=2 HZ2 TRP 60 - QG2 VAL 25 lone 10 98 - 10 - 677/2.1=2, 659/3.2=2...(4) HZ3 TRP 16 - QG2 VAL 25 lone 9 100 - 9 - 8840/2.1=2, 659/3.2=2...(4) HZ3 TRP 16 - QD1 LEU 12 lone 7 98 - 7 - ~10297=2, ~10297=2 H GLY 97 - QG2 VAL 25 lone 5 88 - 6 - 665/2.1=1 HZ2 TRP 16 - QG2 VAL 25 lone 5 90 - 6 - 677/2.1=1 HZ3 TRP 16 - QD1 LEU 51 lone 5 81 - 6 - HE22 GLN 89 - QG2 VAL 25 lone 4 95 - 4 - H GLY 97 - QD1 LEU 12 lone 4 85 - 4 - HE22 GLN 89 - QD1 LEU 12 lone 3 92 - 3 - HZ2 TRP 60 - QD1 LEU 12 lone 3 95 - 3 - H GLY 97 - QD1 LEU 51 lone 2 67 - 3 - 4.5/8157=1 HZ2 TRP 60 - QD1 LEU 51 lone 2 78 - 3 - HZ2 TRP 16 - QD1 LEU 51 lone 2 68 - 2 - HE22 GLN 89 - QD1 LEU 51 lone 1 74 - 1 - Peak 672 from cnoeabs.peaks (5.11, 0.85, 24.01 ppm; 3.02 A): 2 out of 12 assignments used, quality = 0.94: * HA VAL 25 + QG2 VAL 25 OK 92 100 - 92 - 3.2=84, 678/2.1=18...(9) HA VAL 25 + QD1 LEU 12 OK 33 99 - 34 - 10292/3.8=9, 662=5...(10) HA PHE 99 - QG2 VAL 25 OK 29 100 - 29 - 678/2.1=5, 666/2.1=4...(16) HA VAL 25 - QD1 LEU 51 OK 16 83 - 20 - 662=3, 3.0/6307=2...(7) HA ASN 20 - QG2 VAL 25 OK 15 100 - 15 - 678/2.1=2, 2.9/8595=2...(6) HA PHE 99 - QD1 LEU 12 OK 11 99 - 11 - 10292/3.8=3, ~10914=2 HA ASP 46 - QG2 VAL 25 lone 7 90 - 8 - 678/2.1=1, 3.6/8969=1, 666/2.1=1 HA PHE 99 - QD1 LEU 51 lone 7 83 - 8 - 3.0/10161=1, ~10915=1 HA ASN 20 - QD1 LEU 12 lone 5 99 - 5 - 10292/3.8=1 HA ASP 46 - QD1 LEU 12 lone 3 86 - 4 - 10292/3.8=1 HA ASN 20 - QD1 LEU 51 lone 2 83 - 2 - HA ASP 46 - QD1 LEU 51 lone 2 68 - 2 - Peak 673 from cnoeabs.peaks (1.71, 0.85, 24.01 ppm; 2.63 A): 1 out of 24 assignments used, quality = 1.00: * HB VAL 25 + QG2 VAL 25 OK 100 100 - 100 - 2.1=100 HB VAL 25 - QD1 LEU 12 OK 23 99 - 24 - 2.1/680=3, 668=3...(11) HG12 ILE 23 - QD1 LEU 12 OK 18 95 - 19 - 4.0/8155=3, ~8930=2...(5) HG12 ILE 23 - QD1 LEU 51 OK 18 78 - 23 - 8932/2.1=3, 4.0/8155=3...(10) HB3 LEU 36 - QG2 VAL 25 OK 17 59 - 30 - ~8244=3, 8245/2.1=3...(14) HB3 LYS 88 - QD1 LEU 12 OK 17 91 - 19 - 668=2, 3417/3.1=1...(5) HG12 ILE 23 - QG2 VAL 25 OK 16 98 - 16 - 4.0/8155=4, 679/2.1=2...(4) HB3 LYS 88 - QG2 VAL 25 OK 16 94 - 17 - 679/2.1=2, 668=2...(5) HB3 ARG 66 - QD1 LEU 51 OK 14 81 - 18 - 2044/3.9=2, 3.0/1483=2...(5) HB VAL 25 - QD1 LEU 51 OK 13 83 - 16 - 668=2, 2.1/680=2...(5) HG LEU 55 - QG2 VAL 25 OK 13 65 - 20 - 2.1/8071=4, ~8947=3...(9) HB3 ARG 66 - QG2 VAL 25 OK 11 100 - 11 - 679/2.1=2 HB3 LEU 36 - QD1 LEU 12 OK 10 57 - 18 - 1034/3.8=1, 1.8/10321=1 HG LEU 55 - QD1 LEU 51 poor 8 47 - 16 - 2.1/8071=3, 8932/2.1=2...(4) HB2 GLN 96 - QD1 LEU 12 lone 6 93 - 7 - HG LEU 55 - QD1 LEU 12 lone 6 62 - 9 - 2.1/8071=2, ~8072=1, ~8504=1 HB3 LEU 36 - QD1 LEU 51 poor 5 43 - 13 - ~1477=1, 8324/2.1=1 HB2 GLN 96 - QG2 VAL 25 lone 4 96 - 4 - HB3 ARG 66 - QD1 LEU 12 lone 3 98 - 3 - HB3 LYS 88 - QD1 LEU 51 lone 2 73 - 3 - HB3 LYS 31 - QG2 VAL 25 lone 2 68 - 3 - HB2 GLN 96 - QD1 LEU 51 lone 1 75 - 1 - HB3 LYS 31 - QD1 LEU 12 lone 1 64 - 1 - HB3 LYS 31 - QD1 LEU 51 lone 0 49 - 1 - Peak 674 from cnoeabs.peaks (0.85, 0.85, 24.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 VAL 25 + QG2 VAL 25 OK 100 100 - 100 QD1 LEU 12 + QD1 LEU 12 OK 99 99 - 100 QD1 LEU 51 + QD1 LEU 51 OK 80 80 - 100 Peak 675 from cnoeabs.peaks (0.97, 0.85, 24.01 ppm; 2.40 A): 1 out of 24 assignments used, quality = 1.00: * QG1 VAL 25 + QG2 VAL 25 OK 100 100 - 100 - 2.1=100 QG1 VAL 25 - QD1 LEU 12 OK 25 99 - 26 - 680=4, 8944/2.1=2...(10) QG2 THR 37 - QG2 VAL 25 OK 23 90 - 25 - 8257=5, 8263/2.1=5...(9) QG1 VAL 76 - QD1 LEU 12 OK 22 66 - 34 - ~8072=7, ~8504=6...(11) HB2 LEU 15 - QG2 VAL 25 OK 18 94 - 19 - 669/2.1=2, 663/3.2=1...(8) QG1 VAL 14 - QD1 LEU 12 OK 14 79 - 18 - 2.1/8812=3, ~8090=2...(7) QG1 VAL 25 - QD1 LEU 51 OK 14 83 - 16 - 680=3, 10911/2.1=2...(4) QG1 VAL 14 - QD1 LEU 51 OK 13 61 - 22 - 10911/2.1=3, 2.1/8812=3...(7) QG1 VAL 14 - QG2 VAL 25 OK 13 82 - 16 - 2.1/8812=2, 3.2/8782=2...(6) QG2 THR 37 - QD1 LEU 51 OK 11 68 - 17 - 8259/2.1=3, 8257=3...(7) HG3 LYS 52 - QD1 LEU 51 poor 9 49 - 19 - 10911/2.1=3, ~1530=2...(5) HG13 ILE 28 - QG2 VAL 25 lone 8 91 - 8 - 6315/4.1=2 HB2 LEU 15 - QD1 LEU 51 lone 7 73 - 10 - 10911/2.1=2 HG3 LYS 52 - QD1 LEU 12 poor 7 64 - 10 - 8074/2.1=1 HG3 LYS 52 - QG2 VAL 25 lone 6 68 - 9 - QG2 THR 37 - QD1 LEU 12 lone 6 86 - 7 - 8257=1 HB2 LEU 15 - QD1 LEU 12 lone 6 91 - 6 - QG1 VAL 76 - QG2 VAL 25 lone 5 70 - 7 - 2.1/8071=1 QG1 VAL 76 - QD1 LEU 51 lone 4 51 - 8 - 10911/2.1=1, 2.1/8071=1 QG2 THR 74 - QD1 LEU 12 lone 4 95 - 4 - 8074/2.1=1 QG2 THR 74 - QD1 LEU 51 lone 3 78 - 4 - HG13 ILE 28 - QD1 LEU 12 lone 3 88 - 4 - QG2 THR 74 - QG2 VAL 25 lone 3 98 - 3 - HG13 ILE 28 - QD1 LEU 51 lone 2 70 - 3 - Peak 676 from cnoeabs.peaks (9.00, 0.85, 24.01 ppm; 3.43 A): 6 out of 9 assignments used, quality = 0.94: * H ASP 26 + QG2 VAL 25 OK 81 100 - 81 - 4.1=57, 6312/3.2=22...(11) H ASP 26 + QD1 LEU 12 OK 34 99 - 35 - 6314=6, 10319/3.8=6...(12) H ILE 11 + QG2 VAL 25 OK 25 73 - 34 - 682/2.1=9, 6089=5...(11) H ILE 11 + QD1 LEU 12 OK 21 70 - 30 - 6095/4.7=5, 6089=4...(10) H SER 34 + QG2 VAL 25 OK 12 98 - 13 - 682/2.1=3, 670/2.1=2...(4) H ASP 26 + QD1 LEU 51 OK 11 83 - 13 - 6314=2, 3.6/662=2...(5) H SER 34 - QD1 LEU 12 lone 7 96 - 7 - 8228/4.7=2 H ILE 11 - QD1 LEU 51 poor 6 54 - 11 - 6089=2, 3.0/148=1, 4.0/156=1 H SER 34 - QD1 LEU 51 lone 3 78 - 4 - Peak 677 from cnoeabs.peaks (7.45, 0.97, 22.57 ppm; 4.35 A): 1 out of 12 assignments used, quality = 1.00: * H VAL 25 + QG1 VAL 25 OK 100 100 - 100 - 4.0=100 HZ2 TRP 60 - QG1 VAL 25 OK 23 98 - 24 - 2.5/8967=4, 8239/9170=4...(7) HZ3 TRP 16 - QG1 VAL 25 OK 22 100 - 21 - 8840=4, 659/3.2=3...(8) H VAL 25 - QG1 VAL 14 OK 20 51 - 40 - 8959/3.2=14, 6308=6...(10) HZ2 TRP 16 - QG1 VAL 25 OK 14 90 - 16 - 4.3/8840=3, 7.6/8833=2...(8) H GLY 97 - QG1 VAL 25 lone 9 88 - 10 - 665/2.1=2, 659/3.2=2, 671/2.1=1 HZ3 TRP 16 - QG1 VAL 14 poor 8 49 - 17 - 8840=4, 2.5/8839=4...(5) HE22 GLN 89 - QG1 VAL 25 lone 7 95 - 7 - 665/2.1=1, 659/3.2=1, 671/2.1=1 HZ2 TRP 60 - QG1 VAL 14 poor 5 47 - 11 - 2.5/8967=1, ~8817=1, 9606/2.1=1 HZ2 TRP 16 - QG1 VAL 14 poor 5 40 - 11 - 4.3/8840=3, 5.0/8839=2 H GLY 97 - QG1 VAL 14 lone 1 39 - 2 - HE22 GLN 89 - QG1 VAL 14 lone 1 44 - 1 - Peak 678 from cnoeabs.peaks (5.11, 0.97, 22.57 ppm; 3.03 A): 2 out of 8 assignments used, quality = 0.94: * HA VAL 25 + QG1 VAL 25 OK 92 100 - 92 - 3.2=85, 672/2.1=13...(10) HA PHE 99 + QG1 VAL 25 OK 28 100 - 28 - 672/2.1=4, 666/2.1=4...(14) HA VAL 25 - QG1 VAL 14 OK 13 51 - 26 - 8828/4.2=4, 663=3...(10) HA ASN 20 - QG1 VAL 25 OK 13 100 - 12 - 672/2.1=2, 666/2.1=2...(5) HA ASP 46 - QG1 VAL 25 lone 6 90 - 6 - 666/2.1=1 HA PHE 99 - QG1 VAL 14 lone 4 51 - 8 - ~8817=2, 3.0/10917=1 HA ASP 46 - QG1 VAL 14 lone 2 40 - 5 - 6129/4.0=1, 8828/4.2=1 HA ASN 20 - QG1 VAL 14 lone 1 51 - 2 - Peak 679 from cnoeabs.peaks (1.71, 0.97, 22.57 ppm; 2.88 A): 1 out of 16 assignments used, quality = 1.00: * HB VAL 25 + QG1 VAL 25 OK 100 100 - 100 - 2.1=100 HB3 LEU 36 - QG1 VAL 25 OK 25 59 - 43 - 3.1/9170=7, 1.8/8244=7...(15) HB3 LYS 88 - QG1 VAL 25 OK 22 94 - 23 - 669=4, 1.8/8945=2...(8) HG12 ILE 23 - QG1 VAL 25 OK 19 98 - 20 - 4.0/8961=5, 673/2.1=2 HG LEU 55 - QG1 VAL 25 OK 17 65 - 26 - 2.1/8947=6, ~8150=2...(8) HB3 ARG 66 - QG1 VAL 25 OK 15 100 - 15 - 3.4/8154=2, 673/2.1=1...(4) HG12 ILE 23 - QG1 VAL 14 OK 11 47 - 25 - ~10852=4, 4.0/8961=4...(11) HB VAL 25 - QG1 VAL 14 poor 10 51 - 19 - 669=3, 3.0/663=2...(8) HB2 GLN 96 - QG1 VAL 25 lone 4 96 - 4 - HB3 ARG 66 - QG1 VAL 14 lone 3 49 - 6 - 2051/4.0=2 HB3 LEU 36 - QG1 VAL 14 poor 3 24 - 12 - 1.8/8244=2, 3.1/8247=2...(4) HB3 LYS 31 - QG1 VAL 25 lone 3 68 - 4 - HG LEU 55 - QG1 VAL 14 lone 2 27 - 7 - 2.1/8947=1 HB3 LYS 88 - QG1 VAL 14 lone 1 43 - 2 - HB2 GLN 96 - QG1 VAL 14 lone 0 45 - 1 - HB3 LYS 31 - QG1 VAL 14 lone 0 28 - 1 - Peak 680 from cnoeabs.peaks (0.85, 0.97, 22.57 ppm; 2.50 A): 1 out of 28 assignments used, quality = 1.00: * QG2 VAL 25 + QG1 VAL 25 OK 100 100 - 100 - 2.1=100 QD1 LEU 12 - QG1 VAL 25 OK 28 100 - 28 - 675=4, 2.1/8074=3...(11) QG2 ILE 11 - QG1 VAL 25 OK 20 100 - 20 - 4.0/8756=3, 161/4.1=2...(5) HG LEU 15 - QG1 VAL 25 OK 19 100 - 19 - 390=2, 2.1/8949=2...(8) QD1 LEU 51 - QG1 VAL 25 OK 17 99 - 18 - 2.1/10911=2, 675=2...(5) QD1 LEU 51 - QG1 VAL 14 OK 11 48 - 23 - 2.1/10911=3, 8812/2.1=3...(8) HD2 LYS 98 - QG1 VAL 14 OK 11 42 - 25 - 8812/2.1=3, ~8095=3...(11) QD1 LEU 12 - QG1 VAL 14 OK 10 51 - 20 - 8812/2.1=3, 2.1/8074=3...(9) QG2 VAL 102 - QG1 VAL 14 poor 9 49 - 19 - 10303/2.1=4, ~8095=4...(5) QG2 VAL 25 - QG1 VAL 14 poor 9 51 - 18 - 8812/2.1=2, 675=2...(7) HD2 LYS 98 - QG1 VAL 25 lone 9 92 - 10 - 3.0/8948=1 QG2 VAL 102 - QG1 VAL 25 lone 9 99 - 9 - QD2 LEU 17 - QG1 VAL 25 lone 7 100 - 7 - HB2 LYS 84 - QG1 VAL 25 lone 7 99 - 7 - QD1 LEU 109 - QG1 VAL 25 lone 6 100 - 6 - QD1 LEU 17 - QG1 VAL 25 lone 6 99 - 6 - HG LEU 15 - QG1 VAL 14 poor 6 50 - 11 - 6152/4.2=2, 2.1/406=1...(6) QG2 ILE 11 - QG1 VAL 14 lone 4 50 - 7 - 8735/4.0=1 QD2 LEU 17 - QG1 VAL 14 lone 3 50 - 6 - 10303/2.1=2 QD1 LEU 17 - QG1 VAL 14 lone 2 48 - 5 - QG1 VAL 103 - QG1 VAL 14 lone 2 38 - 6 - 10234/4.0=2, ~8091=1 QG1 VAL 6 - QG1 VAL 25 lone 2 100 - 2 - QG2 VAL 6 - QG1 VAL 25 lone 2 99 - 2 - QG1 VAL 103 - QG1 VAL 25 lone 2 87 - 2 - QD1 LEU 109 - QG1 VAL 14 lone 1 50 - 3 - HB2 LYS 84 - QG1 VAL 14 lone 1 49 - 3 - QG1 VAL 6 - QG1 VAL 14 lone 1 50 - 1 - QG2 VAL 6 - QG1 VAL 14 lone 1 49 - 1 - Peak 681 from cnoeabs.peaks (0.97, 0.97, 22.57 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 25 + QG1 VAL 25 OK 100 100 - 100 QG1 VAL 14 - QG1 VAL 14 OK 36 36 - 100 Peak 682 from cnoeabs.peaks (9.00, 0.97, 22.57 ppm; 3.07 A): 3 out of 6 assignments used, quality = 0.81: * H ASP 26 + QG1 VAL 25 OK 69 100 - 69 - 4.1=41, 6312/3.2=18...(11) H ILE 11 + QG1 VAL 25 OK 32 73 - 43 - 8756=10, 4.6/8950=6...(14) H SER 34 + QG1 VAL 25 OK 11 98 - 11 - 676/2.1=2, 664/3.2=2...(4) H ASP 26 - QG1 VAL 14 poor 9 51 - 18 - 6315=4, 8976/4.2=2...(5) H ILE 11 - QG1 VAL 14 lone 3 31 - 9 - 8756=2, 3.6/8714=1 H SER 34 - QG1 VAL 14 lone 1 47 - 3 - Peak 683 from cnoeabs.peaks (9.00, 5.31, 52.61 ppm; 3.87 A): 3 out of 3 assignments used, quality = 1.00: * H ASP 26 + HA ASP 26 OK 100 100 - 100 - 3.0=100 H ILE 11 + HA ASP 26 OK 51 73 - 70 - 6081=13, 4.0/8060=12...(19) H SER 34 + HA ASP 26 OK 50 98 - 51 - 8228/3.6=16, 8216/3.0=11...(9) Peak 684 from cnoeabs.peaks (5.31, 5.31, 52.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 26 + HA ASP 26 OK 100 100 - 100 Peak 685 from cnoeabs.peaks (2.32, 5.31, 52.61 ppm; 3.60 A): 2 out of 10 assignments used, quality = 1.00: * HB2 ASP 26 + HA ASP 26 OK 100 100 - 100 - 3.0=100 HB3 ASP 26 + HA ASP 26 OK 100 100 - 100 - 3.0=100 HG2 GLU 54 - HA ASP 26 lone 8 84 - 9 - 6318/3.0=1 HG2 GLN 49 - HA ASP 26 lone 5 88 - 6 - 3.5/8977=2 HG2 GLN 72 - HA ASP 26 lone 5 82 - 6 - 3.0/11277=1 HB2 GLU 101 - HA ASP 26 lone 3 70 - 5 - HG3 GLU 101 - HA ASP 26 lone 2 61 - 4 - HG2 GLU 101 - HA ASP 26 lone 2 59 - 4 - HB2 GLN 81 - HA ASP 26 lone 2 65 - 3 - HG2 GLN 86 - HA ASP 26 lone 1 65 - 2 - Peak 686 from cnoeabs.peaks (2.33, 5.31, 52.61 ppm; 3.62 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ASP 26 + HA ASP 26 OK 100 100 - 100 - 3.0=100 HB2 ASP 26 + HA ASP 26 OK 100 100 - 100 - 3.0=100 HB3 LEU 17 - HA ASP 26 OK 15 63 - 23 - 3.0/8549=4, 1.8/11278=3...(8) HG2 GLU 54 - HA ASP 26 lone 9 91 - 10 - 6318/3.0=1, 6324/3.6=1 HG2 GLN 49 - HA ASP 26 lone 5 81 - 6 - 3.5/8977=2 HB2 GLU 101 - HA ASP 26 lone 4 79 - 5 - HG2 GLN 72 - HA ASP 26 lone 4 73 - 5 - 3.0/11277=1 HB2 GLN 81 - HA ASP 26 lone 3 75 - 3 - Peak 687 from cnoeabs.peaks (9.18, 5.31, 52.61 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.95: * H GLN 27 + HA ASP 26 OK 92 100 - 92 - 3.6=80, 6323/3.0=11...(22) H LEU 12 + HA ASP 26 OK 39 95 - 41 - 4.3/8060=8, 4.4/8059=7...(12) H TRP 16 - HA ASP 26 OK 16 100 - 16 - 6319/3.0=3, 697/3.0=1, 697/3.0=1 HE1 TRP 80 - HA ASP 26 lone 2 85 - 3 - Peak 688 from cnoeabs.peaks (9.00, 2.32, 43.62 ppm; 3.71 A): 4 out of 6 assignments used, quality = 1.00: * H ASP 26 + HB2 ASP 26 OK 86 100 - 86 - 4.0=78, 6317/1.8=17...(8) H ASP 26 + HB3 ASP 26 OK 86 100 - 86 - 4.0=78, 6317/1.8=17...(8) H SER 34 + HB2 ASP 26 OK 55 98 - 56 - 8216=16, 8216/1.8=14...(7) H SER 34 + HB3 ASP 26 OK 55 98 - 56 - 8216=17, 8216/1.8=13...(7) H ILE 11 - HB3 ASP 26 OK 31 73 - 43 - 6081/3.0=10, 4.0/8049=7...(11) H ILE 11 - HB2 ASP 26 OK 31 73 - 42 - 6081/3.0=10, 4.0/8049=6...(11) Peak 689 from cnoeabs.peaks (5.31, 2.32, 43.62 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 26 + HB2 ASP 26 OK 100 100 - 100 - 3.0=100 HA ASP 26 + HB3 ASP 26 OK 100 100 - 100 - 3.0=100 HA PHE 10 - HB3 ASP 26 OK 34 99 - 35 - 6322/4.4=9, 6316/4.0=8...(9) HA PHE 10 - HB2 ASP 26 OK 34 99 - 34 - 6322/4.4=9, 6316/4.0=8...(9) Peak 690 from cnoeabs.peaks (2.32, 2.32, 43.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 26 + HB2 ASP 26 OK 100 100 - 100 HB3 ASP 26 + HB3 ASP 26 OK 100 100 - 100 Peak 691 from cnoeabs.peaks (2.33, 2.32, 43.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 26 + HB3 ASP 26 OK 100 100 - 100 HB2 ASP 26 + HB2 ASP 26 OK 100 100 - 100 Reference assignment not found: HB3 ASP 26 - HB2 ASP 26 Peak 692 from cnoeabs.peaks (9.18, 2.32, 43.62 ppm; 3.91 A): 2 out of 8 assignments used, quality = 0.99: * H GLN 27 + HB2 ASP 26 OK 89 100 - 89 - 4.4=69, 6322/3.0=25...(13) H GLN 27 + HB3 ASP 26 OK 89 100 - 89 - 4.4=69, 6322/3.0=25...(13) H LEU 12 - HB3 ASP 26 OK 33 94 - 35 - 687/3.0=9, 6319/4.0=6...(8) H LEU 12 - HB2 ASP 26 OK 33 95 - 34 - 687/3.0=9, 6319/4.0=6...(8) H TRP 16 - HB3 ASP 26 OK 14 100 - 14 - 687/3.0=4, 6319/4.0=4 H TRP 16 - HB2 ASP 26 OK 14 100 - 14 - 687/3.0=4, 6319/4.0=4 HE1 TRP 80 - HB2 ASP 26 lone 2 85 - 3 - HE1 TRP 80 - HB3 ASP 26 lone 2 85 - 3 - Peak 693 from cnoeabs.peaks (9.00, 2.33, 43.62 ppm; 3.71 A): 4 out of 6 assignments used, quality = 1.00: * H ASP 26 + HB3 ASP 26 OK 86 100 - 86 - 4.0=78, 6317/1.8=17...(8) H ASP 26 + HB2 ASP 26 OK 86 100 - 86 - 4.0=78, 6317/1.8=17...(8) H SER 34 + HB3 ASP 26 OK 55 98 - 57 - 8216=17, 8216/1.8=13...(7) H SER 34 + HB2 ASP 26 OK 55 98 - 57 - 8216=17, 8216/1.8=14...(7) H ILE 11 - HB3 ASP 26 OK 32 73 - 43 - 6081/3.0=10, 4.0/8049=7...(11) H ILE 11 - HB2 ASP 26 OK 31 73 - 43 - 6081/3.0=10, 4.0/8049=6...(11) Peak 694 from cnoeabs.peaks (5.31, 2.33, 43.62 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 26 + HB3 ASP 26 OK 100 100 - 100 - 3.0=100 HA ASP 26 + HB2 ASP 26 OK 100 100 - 100 - 3.0=100 HA PHE 10 - HB3 ASP 26 OK 35 99 - 35 - 6322/4.4=9, 6316/4.0=8...(9) HA PHE 10 - HB2 ASP 26 OK 34 99 - 35 - 6322/4.4=9, 6316/4.0=8...(9) Peak 695 from cnoeabs.peaks (2.32, 2.33, 43.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 26 + HB3 ASP 26 OK 100 100 - 100 HB2 ASP 26 + HB2 ASP 26 OK 100 100 - 100 Reference assignment not found: HB2 ASP 26 - HB3 ASP 26 Peak 696 from cnoeabs.peaks (2.33, 2.33, 43.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 26 + HB3 ASP 26 OK 100 100 - 100 HB2 ASP 26 + HB2 ASP 26 OK 100 100 - 100 Peak 697 from cnoeabs.peaks (9.18, 2.33, 43.62 ppm; 3.91 A): 2 out of 8 assignments used, quality = 0.99: * H GLN 27 + HB3 ASP 26 OK 89 100 - 89 - 4.4=69, 6322/3.0=25...(13) H GLN 27 + HB2 ASP 26 OK 89 100 - 89 - 4.4=69, 6322/3.0=25...(13) H LEU 12 - HB3 ASP 26 OK 34 95 - 36 - 687/3.0=9, 4.4/8049=7...(8) H LEU 12 - HB2 ASP 26 OK 33 94 - 35 - 687/3.0=9, 6319/4.0=6...(8) H TRP 16 - HB3 ASP 26 OK 15 100 - 14 - 687/3.0=4, 6319/4.0=4 H TRP 16 - HB2 ASP 26 OK 14 100 - 14 - 687/3.0=4, 6319/4.0=4 HE1 TRP 80 - HB3 ASP 26 lone 2 85 - 3 - HE1 TRP 80 - HB2 ASP 26 lone 2 85 - 3 - Peak 698 from cnoeabs.peaks (9.18, 5.03, 53.30 ppm; 4.70 A): 1 out of 8 assignments used, quality = 1.00: * H GLN 27 + HA GLN 27 OK 100 100 - 100 - 2.9=100 H LEU 12 - HA GLN 27 OK 44 95 - 46 - 4.7/8065=13, 6350/3.6=9...(15) H TRP 16 - HA GLN 27 OK 30 100 - 30 - 725/3.9=4, 6350/3.6=4...(12) H GLN 27 - HA LEU 17 OK 25 56 - 45 - 6325=6, 3.6/8549=5...(21) H LEU 12 - HA LEU 17 OK 19 49 - 38 - 6104/3.0=8, 8845/4.0=5...(10) H TRP 16 - HA LEU 17 poor 9 56 - 15 - 8845/4.0=5, 6161/4.0=3...(4) HE1 TRP 80 - HA GLN 27 lone 7 85 - 8 - 6350/3.6=2, 725/3.9=1 HE1 TRP 80 - HA LEU 17 poor 5 42 - 11 - 11124/3.0=8, 8845/4.0=1 Peak 699 from cnoeabs.peaks (5.03, 5.03, 53.30 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HA GLN 27 + HA GLN 27 OK 100 100 - 100 HA LEU 17 - HA LEU 17 OK 41 41 - 100 Peak 700 from cnoeabs.peaks (1.97, 5.03, 53.30 ppm; 3.34 A): 2 out of 36 assignments used, quality = 1.00: * HB2 GLN 27 + HA GLN 27 OK 100 100 - 100 - 3.0=100 HB3 GLN 27 + HA GLN 27 OK 100 100 - 100 - 3.0=100 HB VAL 69 - HA GLN 27 OK 14 100 - 14 - 708=1, 6353/3.6=1, 6327/2.9=1 HG3 PRO 100 - HA GLN 27 OK 13 98 - 14 - ~2817=1 HG2 PRO 100 - HA GLN 27 OK 13 98 - 14 - ~2817=1 HB3 PRO 100 - HA GLN 27 OK 13 92 - 15 - 717=1 HB3 GLU 63 - HA GLN 27 OK 13 73 - 17 - 1.8/702=2, 3.0/703=2...(7) HB3 LEU 70 - HA GLN 27 OK 11 84 - 13 - ~8980=2, ~9819=1...(4) HB2 LYS 31 - HA GLN 27 OK 11 100 - 11 - 717=1, ~837=1, ~847=1 HB2 GLN 27 - HA LEU 17 OK 11 56 - 19 - 4.0/6325=2, 708=2...(9) HB3 GLN 27 - HA LEU 17 OK 11 56 - 19 - 4.0/6325=2, 717=2...(9) HB ILE 90 - HA GLN 27 lone 8 98 - 8 - 6353/3.6=2 HG13 ILE 90 - HA GLN 27 lone 6 91 - 7 - 6352/3.6=1 HB2 GLN 72 - HA GLN 27 lone 4 95 - 4 - HB2 GLU 94 - HA GLN 27 lone 4 100 - 4 - HB VAL 69 - HA LEU 17 lone 4 56 - 6 - ~9814=1 HB2 GLU 54 - HA GLN 27 lone 3 94 - 4 - HB2 GLN 72 - HA LEU 17 lone 3 49 - 7 - HB3 PRO 100 - HA LEU 17 lone 3 47 - 6 - HB3 GLN 19 - HA LEU 17 lone 3 55 - 5 - HB VAL 6 - HA GLN 27 lone 3 93 - 3 - HG2 PRO 100 - HA LEU 17 lone 3 52 - 5 - HG3 PRO 100 - HA LEU 17 lone 3 52 - 5 - HB2 GLU 54 - HA LEU 17 lone 3 48 - 6 - HB3 GLU 101 - HA LEU 17 lone 3 39 - 7 - HB3 GLU 101 - HA GLN 27 lone 2 81 - 2 - HB3 GLN 19 - HA GLN 27 lone 2 100 - 2 - HB3 GLN 89 - HA GLN 27 lone 1 91 - 2 - HB2 LYS 31 - HA LEU 17 lone 1 56 - 2 - HG13 ILE 90 - HA LEU 17 lone 1 46 - 2 - HB ILE 90 - HA LEU 17 lone 1 52 - 2 - HB3 GLU 63 - HA LEU 17 lone 1 34 - 3 - HB2 GLU 94 - HA LEU 17 lone 1 55 - 1 - HB VAL 6 - HA LEU 17 lone 1 47 - 2 - HB3 GLN 89 - HA LEU 17 lone 1 46 - 2 - HB3 LEU 70 - HA LEU 17 lone 1 41 - 2 - Peak 701 from cnoeabs.peaks (1.98, 5.03, 53.30 ppm; 3.34 A): 2 out of 36 assignments used, quality = 1.00: * HB3 GLN 27 + HA GLN 27 OK 100 100 - 100 - 3.0=100 HB2 GLN 27 + HA GLN 27 OK 100 100 - 100 - 3.0=100 HB VAL 69 - HA GLN 27 OK 14 100 - 14 - 708=1, 6353/3.6=1, 6327/2.9=1 HB3 PRO 100 - HA GLN 27 OK 14 95 - 15 - 717=1 HG2 PRO 100 - HA GLN 27 OK 13 96 - 14 - ~2817=1 HG3 PRO 100 - HA GLN 27 OK 13 96 - 14 - ~2817=1 HB3 GLU 63 - HA GLN 27 OK 12 68 - 17 - 1.8/702=2, 3.0/703=2...(7) HB2 LYS 31 - HA GLN 27 OK 11 100 - 11 - 717=1, ~837=1, ~847=1 HB3 GLN 27 - HA LEU 17 OK 11 56 - 19 - 4.0/6325=2, 717=2...(9) HB2 GLN 27 - HA LEU 17 OK 11 56 - 19 - 4.0/6325=2, 708=2...(9) HB3 LEU 70 - HA GLN 27 OK 10 79 - 13 - ~8980=2, ~9819=1...(4) HB ILE 90 - HA GLN 27 lone 8 99 - 8 - 6353/3.6=2 HG13 ILE 90 - HA GLN 27 lone 6 87 - 7 - 6352/3.6=1 HB2 GLN 72 - HA GLN 27 lone 4 97 - 5 - HB2 GLU 94 - HA GLN 27 lone 4 100 - 4 - HB VAL 69 - HA LEU 17 lone 4 55 - 6 - ~9814=1 HB2 GLN 72 - HA LEU 17 lone 3 51 - 7 - HB2 GLU 54 - HA GLN 27 lone 3 91 - 4 - HB3 PRO 100 - HA LEU 17 lone 3 49 - 6 - HB VAL 6 - HA GLN 27 lone 3 96 - 3 - HB3 GLN 19 - HA LEU 17 lone 3 56 - 5 - HG2 PRO 100 - HA LEU 17 lone 3 50 - 5 - HG3 PRO 100 - HA LEU 17 lone 3 50 - 5 - HB2 GLU 54 - HA LEU 17 lone 3 46 - 6 - HB3 GLU 101 - HA LEU 17 lone 2 35 - 6 - HB3 GLN 19 - HA GLN 27 lone 2 100 - 2 - HB3 GLU 101 - HA GLN 27 lone 2 75 - 2 - HB3 GLN 89 - HA GLN 27 lone 1 87 - 2 - HB ILE 90 - HA LEU 17 lone 1 54 - 2 - HB2 LYS 31 - HA LEU 17 lone 1 56 - 2 - HG13 ILE 90 - HA LEU 17 lone 1 43 - 2 - HB VAL 6 - HA LEU 17 lone 1 50 - 2 - HB2 GLU 94 - HA LEU 17 lone 1 56 - 1 - HB3 GLU 63 - HA LEU 17 lone 1 31 - 3 - HB3 GLN 89 - HA LEU 17 lone 1 43 - 2 - HB3 LEU 70 - HA LEU 17 lone 1 38 - 2 - Peak 702 from cnoeabs.peaks (2.07, 5.03, 53.30 ppm; 4.44 A): 2 out of 16 assignments used, quality = 1.00: * HG2 GLN 27 + HA GLN 27 OK 100 100 - 100 - 3.9=100 HG2 PRO 35 + HA GLN 27 OK 83 99 - 84 - 1001=15, ~11001=14...(26) HB2 GLU 63 - HA GLN 27 OK 29 85 - 34 - 6354/3.6=5, 6328/2.9=4...(15) HG3 GLU 110 - HA GLN 27 OK 15 91 - 16 - 6328/2.9=2, 738/3.9=2...(6) HG2 PRO 35 - HA LEU 17 OK 13 54 - 24 - 1001=5, 2.3/985=4...(6) QE MET 92 - HA GLN 27 OK 13 65 - 20 - 11029/3.9=6, 11016/2.9=5...(4) HG3 GLN 50 - HA GLN 27 OK 12 79 - 15 - 6354/3.6=3, 6328/2.9=2, ~8999=1 HB2 GLN 49 - HA GLN 27 OK 10 98 - 10 - 6328/2.9=1, 6354/3.6=1 HG2 GLN 27 - HA LEU 17 OK 10 56 - 18 - 726=3, 4.9/6325=3...(5) HB2 TYR 39 - HA GLN 27 lone 3 61 - 5 - 4.6/6485=2 QE MET 92 - HA LEU 17 lone 3 30 - 9 - 11028/3.0=3, 11036/4.0=2 HB2 GLU 63 - HA LEU 17 lone 2 42 - 5 - HG3 GLU 110 - HA LEU 17 lone 2 46 - 4 - HG3 GLN 50 - HA LEU 17 lone 2 38 - 5 - HB2 TYR 39 - HA LEU 17 lone 2 28 - 6 - 4.6/6485=3, 9203/3.0=1, ~9204=1 HB2 GLN 49 - HA LEU 17 lone 1 52 - 2 - Peak 703 from cnoeabs.peaks (2.18, 5.03, 53.30 ppm; 4.33 A): 2 out of 20 assignments used, quality = 1.00: * HG3 GLN 27 + HA GLN 27 OK 100 100 - 100 - 3.9=100 HB2 PRO 35 + HA GLN 27 OK 84 100 - 84 - ~11001=15, 11002/2.9=15...(28) HB VAL 102 - HA GLN 27 OK 35 100 - 36 - 735=6, 734/2.9=5...(12) HG2 GLU 63 - HA GLN 27 OK 33 99 - 34 - 6355/3.6=5, 6329/2.9=3...(13) HG3 GLU 63 - HA GLN 27 OK 33 98 - 34 - 6355/3.6=4, 6329/2.9=3...(13) HB2 PRO 35 - HA LEU 17 OK 17 56 - 31 - 985=5, 1.8/993=4...(11) HB VAL 102 - HA LEU 17 OK 17 55 - 31 - 735=4, 2.1/483=3...(16) HG2 GLU 110 - HA GLN 27 OK 15 93 - 16 - 1.8/702=2, 3069/3.9=2...(6) HG3 GLN 96 - HA GLN 27 OK 13 96 - 13 - 10964/5.8=2, 6329/2.9=1 HG3 GLN 27 - HA LEU 17 OK 10 56 - 18 - 1.8/726=3, 4.9/6325=3...(6) HB2 ASN 20 - HA LEU 17 poor 5 41 - 12 - 8595/4.0=3, 8595/4.0=3...(4) HB3 GLU 94 - HA GLN 27 lone 4 70 - 6 - HG2 GLU 94 - HA GLN 27 lone 4 61 - 6 - HB2 ASN 20 - HA GLN 27 lone 3 84 - 4 - HG2 GLU 63 - HA LEU 17 lone 3 53 - 6 - HG3 GLU 63 - HA LEU 17 lone 3 52 - 6 - HG3 GLN 96 - HA LEU 17 lone 3 50 - 5 - HG2 GLU 110 - HA LEU 17 lone 2 47 - 5 - HB3 GLU 94 - HA LEU 17 lone 1 32 - 2 - HG2 GLU 94 - HA LEU 17 lone 1 28 - 2 - Peak 706 from cnoeabs.peaks (8.52, 5.03, 53.30 ppm; 3.21 A): 2 out of 12 assignments used, quality = 0.89: * H ILE 28 + HA GLN 27 OK 86 100 - 86 - 3.6=73, 6350/2.9=9...(14) H SER 9 + HA GLN 27 OK 22 98 - 22 - 4.1/8686=9, 733/3.9=3...(8) H ILE 67 - HA GLN 27 lone 9 91 - 10 - 6332/2.9=2, 733/3.9=1, 742/3.9=1 H ILE 28 - HA LEU 17 poor 8 56 - 14 - 6351=4, 4.5/6325=2...(4) H VAL 14 - HA GLN 27 lone 7 85 - 8 - 6332/2.9=2, 733/3.9=1 H ASP 46 - HA GLN 27 lone 5 100 - 5 - 733/3.9=1, 6332/2.9=1 H GLU 56 - HA GLN 27 lone 5 84 - 6 - 6332/2.9=1 H GLU 56 - HA LEU 17 lone 2 41 - 5 - 6725/3.0=2 H SER 9 - HA LEU 17 lone 2 52 - 3 - H ILE 67 - HA LEU 17 lone 1 46 - 2 - H VAL 14 - HA LEU 17 lone 1 42 - 2 - H ASP 46 - HA LEU 17 lone 1 55 - 1 - Peak 707 from cnoeabs.peaks (9.18, 1.97, 31.64 ppm; 3.66 A): 2 out of 20 assignments used, quality = 0.99: * H GLN 27 + HB2 GLN 27 OK 89 100 - 89 - 4.0=76, 725/3.0=14...(14) H GLN 27 + HB3 GLN 27 OK 89 100 - 89 - 4.0=76, 725/3.0=14...(14) H LEU 12 - HB2 GLN 27 OK 23 95 - 25 - 6350/4.6=4, 725/3.0=4...(6) H LEU 12 - HB3 GLN 27 OK 23 95 - 25 - 6350/4.6=4, 725/3.0=4...(6) H TRP 16 - HB2 GLN 27 OK 17 100 - 17 - 725/3.0=3, 698/3.0=2...(5) H TRP 16 - HB3 GLN 27 OK 17 100 - 17 - 725/3.0=3, 698/3.0=2...(5) H GLN 27 - HB VAL 69 OK 12 80 - 14 - 6327=2, 9000/2.1=2...(5) H LEU 12 - HB VAL 69 OK 11 72 - 15 - 6101/2.1=3, 4.7/8075=3...(6) H GLN 27 - HB2 LYS 31 lone 8 89 - 8 - 6327=1 H GLN 27 - HB3 PRO 100 poor 7 59 - 11 - 6327=1, 2.9/701=1...(4) H LEU 12 - HB2 LYS 31 lone 6 81 - 8 - 6100/3.0=1 H TRP 16 - HB VAL 69 lone 4 80 - 5 - HE1 TRP 80 - HB2 GLN 27 lone 4 85 - 4 - HE1 TRP 80 - HB3 GLN 27 lone 4 85 - 4 - H LEU 12 - HB3 PRO 100 lone 3 52 - 6 - 6108/3.9=2 HE1 TRP 80 - HB3 PRO 100 lone 3 44 - 6 - ~10513=2, ~10513=2 H TRP 16 - HB2 LYS 31 lone 2 89 - 2 - H TRP 16 - HB3 PRO 100 lone 1 59 - 2 - HE1 TRP 80 - HB VAL 69 lone 1 62 - 1 - HE1 TRP 80 - HB2 LYS 31 lone 1 71 - 1 - Peak 708 from cnoeabs.peaks (5.03, 1.97, 31.64 ppm; 3.41 A): 2 out of 20 assignments used, quality = 1.00: * HA GLN 27 + HB2 GLN 27 OK 100 100 - 100 - 3.0=100 HA GLN 27 + HB3 GLN 27 OK 100 100 - 100 - 3.0=100 HA PRO 35 - HB2 GLN 27 OK 38 93 - 41 - 726/3.0=7, 6325/4.0=5...(15) HA PRO 35 - HB3 GLN 27 OK 38 93 - 41 - 726/3.0=7, 6325/4.0=5...(15) HA LEU 17 - HB2 GLN 27 OK 16 84 - 19 - 6325/4.0=2, 726/3.0=2...(9) HA LEU 17 - HB3 GLN 27 OK 16 84 - 18 - 6325/4.0=2, 726/3.0=2...(9) HA GLN 27 - HB VAL 69 OK 12 80 - 15 - 701=2, 3.6/6353=1, 2.9/6327=1 HA PHE 40 - HB2 GLN 27 OK 12 100 - 12 - 6351/4.6=2, 726/3.0=2...(4) HA PHE 40 - HB3 GLN 27 OK 12 100 - 12 - 6351/4.6=2, 726/3.0=2...(4) HA GLN 27 - HB2 LYS 31 OK 11 89 - 12 - 701=1, ~837=1, ~847=1 HA GLN 27 - HB3 PRO 100 OK 11 59 - 18 - 701=2, 700/2.3=1, 700/2.3=1 HA PHE 40 - HB VAL 69 lone 4 80 - 5 - HA LEU 17 - HB VAL 69 lone 4 61 - 7 - ~9814=1 HA LEU 17 - HB3 PRO 100 lone 3 43 - 7 - HA PHE 40 - HB2 LYS 31 lone 3 89 - 3 - HA PRO 35 - HB VAL 69 lone 2 70 - 3 - HA LEU 17 - HB2 LYS 31 lone 2 69 - 2 - HA PRO 35 - HB2 LYS 31 lone 1 78 - 2 - HA PRO 35 - HB3 PRO 100 lone 1 50 - 1 - HA PHE 40 - HB3 PRO 100 lone 1 59 - 1 - Peak 709 from cnoeabs.peaks (1.97, 1.97, 31.64 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 GLN 27 + HB2 GLN 27 OK 100 100 - 100 HB3 GLN 27 + HB3 GLN 27 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 89 89 - 100 HB VAL 69 + HB VAL 69 OK 80 80 - 100 HB3 PRO 100 + HB3 PRO 100 OK 49 49 - 100 Peak 710 from cnoeabs.peaks (1.98, 1.97, 31.64 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB3 GLN 27 + HB3 GLN 27 OK 100 100 - 100 HB2 GLN 27 + HB2 GLN 27 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 89 89 - 100 HB VAL 69 + HB VAL 69 OK 79 79 - 100 HB3 PRO 100 + HB3 PRO 100 OK 52 52 - 100 Reference assignment not found: HB3 GLN 27 - HB2 GLN 27 Peak 711 from cnoeabs.peaks (2.07, 1.97, 31.64 ppm; 2.83 A): 2 out of 40 assignments used, quality = 1.00: * HG2 GLN 27 + HB2 GLN 27 OK 94 100 - 94 - 3.0=88, 728/1.8=11...(11) HG2 GLN 27 + HB3 GLN 27 OK 93 100 - 94 - 3.0=88, 728/1.8=11...(11) HG2 PRO 35 - HB2 GLN 27 OK 42 99 - 42 - 1001/3.0=4, 738/3.0=4...(25) HG2 PRO 35 - HB3 GLN 27 OK 42 99 - 42 - 1001/3.0=4, 738/3.0=4...(25) HB2 GLU 63 - HB2 GLN 27 OK 18 85 - 21 - 738/3.0=2, 6354/4.6=1...(8) HB2 GLU 63 - HB3 GLN 27 OK 17 85 - 21 - 738/3.0=2, 6354/4.6=1...(8) HG2 GLN 27 - HB3 PRO 100 poor 9 59 - 15 - 728=2, 727/2.3=1...(4) HG2 GLN 27 - HB VAL 69 lone 7 80 - 9 - 728=1 HG2 GLN 27 - HB2 LYS 31 lone 7 89 - 8 - 728=1 HG3 GLU 110 - HB2 GLN 27 lone 7 91 - 7 - 738/3.0=1 HG3 GLU 110 - HB3 GLN 27 lone 7 90 - 7 - 738/3.0=1 QE MET 92 - HB2 GLN 27 lone 5 65 - 8 - 11029/3.0=3, 11016/4.0=1 QE MET 92 - HB3 GLN 27 lone 5 65 - 8 - 11029/3.0=3, 11016/4.0=1 HB2 GLN 49 - HB2 GLN 27 lone 5 98 - 5 - HB2 GLN 49 - HB3 GLN 27 lone 5 98 - 5 - HG3 GLN 50 - HB2 GLN 27 lone 4 79 - 6 - HG3 GLN 50 - HB3 GLN 27 lone 4 79 - 6 - HB2 GLN 49 - HB VAL 69 lone 3 76 - 4 - HG3 GLN 50 - HB2 LYS 31 lone 3 64 - 4 - HB2 GLU 63 - HB VAL 69 lone 2 62 - 3 - HB2 GLU 63 - HB2 LYS 31 lone 2 71 - 3 - HB2 GLU 63 - HB3 PRO 100 lone 2 44 - 4 - 1971/3.9=1 HG2 PRO 35 - HB VAL 69 lone 1 78 - 2 - HG2 PRO 35 - HB2 LYS 31 lone 1 87 - 1 - HG3 GLN 50 - HB VAL 69 lone 1 56 - 2 - HG3 GLN 50 - HB3 PRO 100 lone 1 40 - 2 - HB2 TYR 39 - HB VAL 69 lone 1 42 - 2 - HG2 PRO 35 - HB3 PRO 100 lone 1 57 - 1 - HB2 TYR 39 - HB2 GLN 27 lone 1 61 - 1 - HB2 TYR 39 - HB3 GLN 27 lone 1 61 - 1 - QE MET 92 - HB3 PRO 100 lone 1 32 - 2 - 11028/1.8=1 HB2 GLN 49 - HB2 LYS 31 lone 1 85 - 1 - HG3 GLU 110 - HB VAL 69 lone 1 67 - 1 - HG3 GLU 110 - HB2 LYS 31 lone 0 76 - 1 - QE MET 92 - HB VAL 69 lone 0 46 - 1 - QE MET 92 - HB2 LYS 31 lone 0 52 - 1 - HB2 GLN 49 - HB3 PRO 100 lone 0 55 - 1 - HB2 TYR 39 - HB3 PRO 100 lone 0 29 - 1 - HG3 GLU 110 - HB3 PRO 100 lone 0 48 - 0 - HB2 TYR 39 - HB2 LYS 31 lone 0 49 - 0 - Peak 712 from cnoeabs.peaks (2.18, 1.97, 31.64 ppm; 3.20 A): 4 out of 50 assignments used, quality = 1.00: * HG3 GLN 27 + HB2 GLN 27 OK 100 100 - 100 - 3.0=100 HG3 GLN 27 + HB3 GLN 27 OK 100 100 - 100 - 3.0=100 HB2 PRO 35 + HB2 GLN 27 OK 57 100 - 58 - 985/3.0=7, 730/3.0=6...(31) HB2 PRO 35 + HB3 GLN 27 OK 57 100 - 58 - 985/3.0=7, 730/3.0=6...(31) HG2 GLU 63 - HB2 GLN 27 OK 25 99 - 26 - 730/3.0=2, 6355/4.6=2...(11) HG2 GLU 63 - HB3 GLN 27 OK 25 98 - 26 - 730/3.0=2, 6355/4.6=2...(10) HG3 GLU 63 - HB2 GLN 27 OK 25 98 - 26 - 730/3.0=2, 6355/4.6=2...(11) HG3 GLU 63 - HB3 GLN 27 OK 25 98 - 26 - 730/3.0=2, 6355/4.6=2...(10) HB VAL 102 - HB2 GLN 27 OK 25 100 - 25 - 737=3, 730/3.0=3...(10) HB VAL 102 - HB3 GLN 27 OK 25 100 - 25 - 737=3, 730/3.0=3...(10) HB3 GLU 94 - HB VAL 69 OK 13 49 - 27 - 3.0/2590=2, 3.0/2611=2...(17) HG3 GLN 27 - HB3 PRO 100 OK 11 59 - 19 - 1.8/728=2, 737=2...(6) HG2 GLU 94 - HB VAL 69 OK 10 42 - 24 - 2610/3.0=3, 10114/2.1=2...(8) HG2 GLU 110 - HB2 GLN 27 poor 10 93 - 10 - 3069/3.0=2 HG2 GLU 110 - HB3 GLN 27 poor 10 93 - 10 - 3069/3.0=2 HG3 GLN 27 - HB2 LYS 31 poor 9 89 - 11 - 1.8/728=1, 737=1 HG3 GLN 96 - HB3 PRO 100 poor 9 52 - 18 - ~10171=7, ~10173=3...(4) HG3 GLN 27 - HB VAL 69 poor 9 80 - 11 - 1.8/728=1, 737=1 HG3 GLN 96 - HB3 GLN 27 lone 8 95 - 8 - 10964/4.5=2 HG3 GLN 96 - HB2 GLN 27 lone 7 96 - 8 - 10964/4.5=2 HB2 ASN 20 - HB3 PRO 100 poor 7 43 - 16 - ~8583=3, ~10184=2...(8) HG2 GLU 63 - HB VAL 69 lone 5 77 - 7 - 8394/2.1=1 HG3 GLU 63 - HB VAL 69 lone 5 76 - 7 - 8394/2.1=1 HG2 GLU 63 - HB2 LYS 31 lone 4 86 - 5 - HG3 GLU 63 - HB2 LYS 31 lone 4 85 - 5 - HB3 GLU 94 - HB2 GLN 27 lone 4 70 - 6 - HB3 GLU 94 - HB3 GLN 27 lone 4 69 - 6 - HG2 GLU 94 - HB2 GLN 27 lone 3 61 - 5 - HG2 GLU 94 - HB3 GLN 27 lone 3 61 - 5 - HB VAL 102 - HB VAL 69 lone 3 80 - 4 - HB VAL 102 - HB3 PRO 100 lone 3 58 - 5 - HB2 ASN 20 - HB2 GLN 27 lone 2 84 - 3 - HB2 ASN 20 - HB3 GLN 27 lone 2 84 - 3 - HG2 GLU 63 - HB3 PRO 100 lone 2 56 - 4 - HG3 GLU 63 - HB3 PRO 100 lone 2 55 - 4 - HB2 PRO 35 - HB VAL 69 lone 2 80 - 2 - HB2 PRO 35 - HB2 LYS 31 lone 2 89 - 2 - HB3 GLU 94 - HB3 PRO 100 lone 2 34 - 4 - HB VAL 102 - HB2 LYS 31 lone 1 89 - 1 - HG3 GLN 96 - HB VAL 69 lone 1 73 - 2 - HB3 GLU 94 - HB2 LYS 31 lone 1 56 - 2 - HG3 GLN 96 - HB2 LYS 31 lone 1 82 - 1 - HG2 GLU 94 - HB3 PRO 100 lone 1 29 - 4 - HB2 PRO 35 - HB3 PRO 100 lone 1 59 - 2 - HG2 GLU 110 - HB VAL 69 lone 1 70 - 1 - HG2 GLU 94 - HB2 LYS 31 lone 1 49 - 2 - HG2 GLU 110 - HB2 LYS 31 lone 1 78 - 1 - HB2 ASN 20 - HB2 LYS 31 lone 1 69 - 1 - HB2 ASN 20 - HB VAL 69 lone 0 61 - 1 - HG2 GLU 110 - HB3 PRO 100 lone 0 50 - 1 - Peak 713 from cnoeabs.peaks (7.17, 1.97, 31.64 ppm; 4.48 A): 2 out of 25 assignments used, quality = 1.00: * HE21 GLN 27 + HB2 GLN 27 OK 99 100 - 99 - 4.5=97, 6338/3.0=25...(15) HE21 GLN 27 + HB3 GLN 27 OK 99 100 - 99 - 4.5=97, 6338/3.0=25...(15) HE21 GLN 27 - HB3 PRO 100 OK 20 59 - 34 - 10177/3.0=13, 6337=3...(10) QD PHE 104 - HB3 GLN 27 OK 18 100 - 18 - 731/3.0=4, 740/3.0=3...(5) QD PHE 104 - HB2 GLN 27 OK 18 100 - 18 - 731/3.0=4, 740/3.0=3...(5) QD PHE 104 - HB3 PRO 100 OK 10 59 - 17 - 10177/3.0=10, ~10170=2, ~10169=2 HD1 TRP 60 - HB2 GLN 27 poor 9 91 - 10 - 731/3.0=2, 740/3.0=1...(4) HD1 TRP 60 - HB3 GLN 27 lone 9 90 - 10 - 731/3.0=2, 740/3.0=1...(4) HE21 GLN 27 - HB VAL 69 poor 8 80 - 10 - 3.5/728=1, 1.7/6345=1, 6337=1 HE21 GLN 27 - HB2 LYS 31 lone 8 89 - 9 - 3.5/728=1, 6337=1 HD1 TRP 60 - HB2 LYS 31 lone 6 76 - 8 - ~9596=2, 10779/3.0=2 QD PHE 104 - HB2 LYS 31 lone 6 89 - 6 - HD1 TRP 16 - HB2 GLN 27 lone 6 92 - 6 - 731/3.0=1, 5.4/707=1 HD1 TRP 16 - HB3 GLN 27 lone 5 92 - 6 - 731/3.0=1, 5.4/707=1 QD PHE 104 - HB VAL 69 lone 4 80 - 5 - HD21 ASN 85 - HB2 LYS 31 lone 3 52 - 5 - 7483/4.6=1 HD1 TRP 60 - HB VAL 69 lone 3 67 - 4 - ~9599=1 HD21 ASN 85 - HB2 GLN 27 lone 3 65 - 4 - HD21 ASN 85 - HB3 GLN 27 lone 3 65 - 4 - HD1 TRP 60 - HB3 PRO 100 lone 2 48 - 5 - 10177/3.0=2 HD1 TRP 16 - HB VAL 69 lone 2 68 - 3 - HD1 TRP 16 - HB3 PRO 100 lone 2 49 - 4 - 10177/3.0=2 HD1 TRP 16 - HB2 LYS 31 lone 1 77 - 1 - HD21 ASN 85 - HB3 PRO 100 lone 1 32 - 2 - HD21 ASN 85 - HB VAL 69 lone 1 46 - 1 - Peak 715 from cnoeabs.peaks (8.52, 1.97, 31.64 ppm; 4.07 A): 2 out of 30 assignments used, quality = 0.99: * H ILE 28 + HB2 GLN 27 OK 88 100 - 88 - 4.6=68, 6351/3.0=26...(13) H ILE 28 + HB3 GLN 27 OK 88 100 - 88 - 4.6=68, 6351/3.0=26...(13) H SER 9 - HB2 GLN 27 OK 28 98 - 29 - 4.1/8031=7, 733/3.0=7...(7) H SER 9 - HB3 GLN 27 OK 28 98 - 29 - 733/3.0=7, 4.1/8031=7...(7) H ILE 67 - HB VAL 69 OK 27 67 - 40 - 6882/2.1=7, 6922/4.0=7...(11) H ILE 28 - HB VAL 69 OK 19 80 - 24 - 6364/4.4=4, 6922/4.0=3...(7) H ILE 67 - HB2 GLN 27 OK 17 91 - 19 - 733/3.0=3, 742/3.0=3...(6) H ILE 67 - HB3 GLN 27 OK 17 90 - 19 - 733/3.0=3, 742/3.0=3...(7) H VAL 14 - HB2 GLN 27 OK 11 85 - 13 - 6332/4.0=3, 733/3.0=2...(4) H VAL 14 - HB3 GLN 27 OK 11 85 - 13 - 6332/4.0=3, 733/3.0=2...(4) H SER 9 - HB VAL 69 poor 10 76 - 13 - 4.6/2181=2, 6066/4.4=2...(5) H GLU 56 - HB VAL 69 poor 9 61 - 15 - 6922/4.0=3, 4.7/10472=3...(5) H ASP 46 - HB2 GLN 27 lone 9 100 - 8 - 733/3.0=2, 6332/4.0=1...(4) H ASP 46 - HB3 GLN 27 lone 9 100 - 8 - 733/3.0=2, 6332/4.0=1...(4) H GLU 56 - HB2 GLN 27 lone 8 84 - 10 - 6332/4.0=1, 733/3.0=1...(4) H GLU 56 - HB3 GLN 27 lone 8 84 - 10 - 6332/4.0=1, 733/3.0=1...(4) H ILE 28 - HB2 LYS 31 lone 8 89 - 9 - 6353=1 H SER 9 - HB3 PRO 100 poor 8 55 - 14 - ~2804=2, 6725/1.8=2...(6) H ILE 28 - HB3 PRO 100 poor 8 59 - 13 - 9035/2.3=2, 6353=1...(6) H ASP 46 - HB VAL 69 lone 5 80 - 6 - 6922/4.0=2 H ILE 67 - HB2 LYS 31 lone 5 76 - 7 - H VAL 14 - HB VAL 69 lone 5 62 - 7 - 6922/4.0=2, 8810/2.1=1 H ASP 46 - HB3 PRO 100 lone 4 58 - 6 - ~8583=1 H SER 9 - HB2 LYS 31 lone 3 85 - 4 - H GLU 56 - HB2 LYS 31 lone 3 69 - 4 - H ASP 46 - HB2 LYS 31 lone 2 89 - 2 - H ILE 67 - HB3 PRO 100 lone 2 48 - 4 - H GLU 56 - HB3 PRO 100 lone 2 43 - 4 - 6725/1.8=1 H VAL 14 - HB2 LYS 31 lone 2 71 - 2 - H VAL 14 - HB3 PRO 100 lone 2 44 - 4 - 6128/3.9=1 Peak 716 from cnoeabs.peaks (9.18, 1.98, 31.64 ppm; 3.66 A): 2 out of 20 assignments used, quality = 0.99: * H GLN 27 + HB3 GLN 27 OK 89 100 - 89 - 4.0=76, 725/3.0=14...(14) H GLN 27 + HB2 GLN 27 OK 89 100 - 89 - 4.0=76, 725/3.0=14...(14) H LEU 12 - HB3 GLN 27 OK 23 95 - 25 - 6350/4.6=4, 725/3.0=4...(6) H LEU 12 - HB2 GLN 27 OK 23 95 - 25 - 6350/4.6=4, 725/3.0=4...(6) H TRP 16 - HB2 GLN 27 OK 17 100 - 17 - 725/3.0=3, 698/3.0=2...(5) H TRP 16 - HB3 GLN 27 OK 17 100 - 17 - 725/3.0=3, 698/3.0=2...(5) H GLN 27 - HB VAL 69 OK 11 80 - 14 - 6327=2, 9000/2.1=2...(5) H LEU 12 - HB VAL 69 OK 11 71 - 15 - 6101/2.1=3, 4.7/8075=3...(6) H GLN 27 - HB2 LYS 31 lone 8 90 - 9 - 6327=1 H GLN 27 - HB3 PRO 100 poor 7 62 - 11 - 6327=1, 2.9/701=1...(4) H LEU 12 - HB2 LYS 31 lone 6 81 - 8 - 6100/3.0=1 H TRP 16 - HB VAL 69 lone 4 79 - 5 - HE1 TRP 80 - HB3 GLN 27 lone 4 85 - 4 - HE1 TRP 80 - HB2 GLN 27 lone 4 85 - 4 - H LEU 12 - HB3 PRO 100 lone 3 54 - 6 - 6108/3.9=2 HE1 TRP 80 - HB3 PRO 100 lone 3 46 - 6 - ~10513=2, ~10513=2 H TRP 16 - HB2 LYS 31 lone 2 89 - 2 - H TRP 16 - HB3 PRO 100 lone 1 62 - 2 - HE1 TRP 80 - HB VAL 69 lone 1 61 - 1 - HE1 TRP 80 - HB2 LYS 31 lone 1 71 - 1 - Peak 717 from cnoeabs.peaks (5.03, 1.98, 31.64 ppm; 3.41 A): 2 out of 20 assignments used, quality = 1.00: * HA GLN 27 + HB3 GLN 27 OK 100 100 - 100 - 3.0=100 HA GLN 27 + HB2 GLN 27 OK 100 100 - 100 - 3.0=100 HA PRO 35 - HB3 GLN 27 OK 38 93 - 41 - 726/3.0=7, 6325/4.0=5...(15) HA PRO 35 - HB2 GLN 27 OK 38 93 - 41 - 726/3.0=7, 6325/4.0=5...(15) HA LEU 17 - HB3 GLN 27 OK 16 84 - 18 - 6325/4.0=2, 726/3.0=2...(9) HA LEU 17 - HB2 GLN 27 OK 16 84 - 19 - 6325/4.0=2, 726/3.0=2...(9) HA GLN 27 - HB VAL 69 OK 12 80 - 15 - 701=2, 3.6/6353=1, 2.9/6327=1 HA PHE 40 - HB3 GLN 27 OK 12 100 - 12 - 6351/4.6=2, 726/3.0=2...(4) HA PHE 40 - HB2 GLN 27 OK 12 100 - 12 - 6351/4.6=2, 726/3.0=2...(4) HA GLN 27 - HB3 PRO 100 OK 11 62 - 18 - 701=2, 700/2.3=1, 700/2.3=1 HA GLN 27 - HB2 LYS 31 OK 11 90 - 12 - 701=1, ~837=1, ~847=1 HA PHE 40 - HB VAL 69 lone 4 79 - 5 - HA LEU 17 - HB VAL 69 lone 4 60 - 7 - ~9814=1 HA LEU 17 - HB3 PRO 100 lone 3 45 - 7 - HA PHE 40 - HB2 LYS 31 lone 3 90 - 3 - HA PRO 35 - HB VAL 69 lone 2 69 - 3 - HA LEU 17 - HB2 LYS 31 lone 2 70 - 2 - HA PRO 35 - HB2 LYS 31 lone 1 79 - 2 - HA PRO 35 - HB3 PRO 100 lone 1 53 - 1 - HA PHE 40 - HB3 PRO 100 lone 1 62 - 1 - Peak 718 from cnoeabs.peaks (1.97, 1.98, 31.64 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB3 GLN 27 + HB3 GLN 27 OK 100 100 - 100 HB2 GLN 27 + HB2 GLN 27 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 89 89 - 100 HB VAL 69 + HB VAL 69 OK 79 79 - 100 HB3 PRO 100 + HB3 PRO 100 OK 52 52 - 100 Reference assignment not found: HB2 GLN 27 - HB3 GLN 27 Peak 719 from cnoeabs.peaks (1.98, 1.98, 31.64 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 GLN 27 + HB3 GLN 27 OK 100 100 - 100 HB2 GLN 27 + HB2 GLN 27 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 90 90 - 100 HB VAL 69 + HB VAL 69 OK 78 78 - 100 HB3 PRO 100 + HB3 PRO 100 OK 54 54 - 100 Peak 720 from cnoeabs.peaks (2.07, 1.98, 31.64 ppm; 2.83 A): 2 out of 40 assignments used, quality = 1.00: * HG2 GLN 27 + HB3 GLN 27 OK 94 100 - 94 - 3.0=88, 728/1.8=11...(11) HG2 GLN 27 + HB2 GLN 27 OK 93 100 - 94 - 3.0=88, 728/1.8=11...(11) HG2 PRO 35 - HB3 GLN 27 OK 42 99 - 42 - 1001/3.0=4, 738/3.0=4...(25) HG2 PRO 35 - HB2 GLN 27 OK 42 99 - 42 - 1001/3.0=4, 738/3.0=4...(25) HB2 GLU 63 - HB3 GLN 27 OK 17 85 - 20 - 738/3.0=2, 6354/4.6=1...(8) HB2 GLU 63 - HB2 GLN 27 OK 17 85 - 20 - 738/3.0=2, 6354/4.6=1...(8) HG2 GLN 27 - HB3 PRO 100 poor 9 62 - 15 - 728=2, 727/2.3=1...(4) HG2 GLN 27 - HB2 LYS 31 lone 7 90 - 8 - 728=1 HG2 GLN 27 - HB VAL 69 lone 7 80 - 9 - 728=1 HG3 GLU 110 - HB3 GLN 27 lone 7 91 - 7 - 738/3.0=1 HG3 GLU 110 - HB2 GLN 27 lone 7 90 - 7 - 738/3.0=1 QE MET 92 - HB3 GLN 27 lone 5 65 - 8 - 11029/3.0=3, 11016/4.0=1 QE MET 92 - HB2 GLN 27 lone 5 65 - 8 - 11029/3.0=3, 11016/4.0=1 HB2 GLN 49 - HB3 GLN 27 lone 5 98 - 5 - HB2 GLN 49 - HB2 GLN 27 lone 5 98 - 5 - HG3 GLN 50 - HB3 GLN 27 lone 4 79 - 6 - HG3 GLN 50 - HB2 GLN 27 lone 4 79 - 6 - HB2 GLN 49 - HB VAL 69 lone 3 75 - 4 - HG3 GLN 50 - HB2 LYS 31 lone 3 65 - 4 - HB2 GLU 63 - HB3 PRO 100 lone 2 46 - 4 - 1971/3.9=1 HB2 GLU 63 - HB2 LYS 31 lone 2 71 - 3 - HB2 GLU 63 - HB VAL 69 lone 2 61 - 3 - HG2 PRO 35 - HB VAL 69 lone 1 77 - 2 - HG2 PRO 35 - HB2 LYS 31 lone 1 87 - 1 - HG3 GLN 50 - HB3 PRO 100 lone 1 42 - 3 - HG3 GLN 50 - HB VAL 69 lone 1 56 - 2 - HB2 TYR 39 - HB VAL 69 lone 1 42 - 2 - HG2 PRO 35 - HB3 PRO 100 lone 1 60 - 1 - HB2 TYR 39 - HB3 GLN 27 lone 1 61 - 1 - HB2 TYR 39 - HB2 GLN 27 lone 1 61 - 1 - QE MET 92 - HB3 PRO 100 lone 1 33 - 2 - 11028/1.8=1 HB2 GLN 49 - HB2 LYS 31 lone 1 85 - 1 - HG3 GLU 110 - HB VAL 69 lone 1 66 - 1 - HG3 GLU 110 - HB2 LYS 31 lone 0 77 - 1 - QE MET 92 - HB VAL 69 lone 0 45 - 1 - HB2 GLN 49 - HB3 PRO 100 lone 0 58 - 1 - QE MET 92 - HB2 LYS 31 lone 0 53 - 1 - HB2 TYR 39 - HB3 PRO 100 lone 0 31 - 1 - HG3 GLU 110 - HB3 PRO 100 lone 0 51 - 0 - HB2 TYR 39 - HB2 LYS 31 lone 0 49 - 0 - Peak 721 from cnoeabs.peaks (2.18, 1.98, 31.64 ppm; 3.20 A): 4 out of 50 assignments used, quality = 1.00: * HG3 GLN 27 + HB3 GLN 27 OK 100 100 - 100 - 3.0=100 HG3 GLN 27 + HB2 GLN 27 OK 100 100 - 100 - 3.0=100 HB2 PRO 35 + HB3 GLN 27 OK 57 100 - 58 - 985/3.0=7, 730/3.0=6...(31) HB2 PRO 35 + HB2 GLN 27 OK 57 100 - 58 - 985/3.0=7, 730/3.0=6...(31) HG2 GLU 63 - HB3 GLN 27 OK 25 99 - 25 - 730/3.0=2, 6355/4.6=2...(10) HG2 GLU 63 - HB2 GLN 27 OK 25 98 - 25 - 730/3.0=2, 6355/4.6=2...(10) HB VAL 102 - HB3 GLN 27 OK 25 100 - 25 - 737=3, 730/3.0=3...(10) HB VAL 102 - HB2 GLN 27 OK 25 100 - 25 - 737=3, 730/3.0=3...(10) HG3 GLU 63 - HB3 GLN 27 OK 25 98 - 25 - 730/3.0=2, 6355/4.6=2...(10) HG3 GLU 63 - HB2 GLN 27 OK 25 98 - 25 - 730/3.0=2, 6355/4.6=2...(10) HB3 GLU 94 - HB VAL 69 OK 13 48 - 27 - 3.0/2590=2, 3.0/2611=2...(17) HG3 GLN 27 - HB3 PRO 100 OK 12 62 - 19 - 1.8/728=2, 737=2...(6) HG2 GLU 94 - HB VAL 69 OK 10 42 - 24 - 2610/3.0=3, 10114/2.1=2...(8) HG3 GLN 96 - HB3 PRO 100 poor 10 55 - 18 - ~10171=7, ~10173=3...(5) HG2 GLU 110 - HB3 GLN 27 poor 10 93 - 10 - 3069/3.0=2 HG2 GLU 110 - HB2 GLN 27 poor 10 93 - 10 - 3069/3.0=2 HG3 GLN 27 - HB2 LYS 31 poor 9 90 - 11 - 1.8/728=1, 737=1 HG3 GLN 27 - HB VAL 69 poor 9 80 - 11 - 1.8/728=1, 737=1 HG3 GLN 96 - HB3 GLN 27 lone 8 96 - 8 - 10964/4.5=2 HG3 GLN 96 - HB2 GLN 27 lone 8 95 - 8 - 10964/4.5=2 HB2 ASN 20 - HB3 PRO 100 poor 7 45 - 16 - ~8583=3, ~10184=2...(8) HG2 GLU 63 - HB VAL 69 lone 5 76 - 7 - 8394/2.1=1 HG3 GLU 63 - HB VAL 69 lone 5 75 - 7 - 8394/2.1=1 HG2 GLU 63 - HB2 LYS 31 lone 4 86 - 5 - HG3 GLU 63 - HB2 LYS 31 lone 4 85 - 5 - HB3 GLU 94 - HB3 GLN 27 lone 4 70 - 6 - HB3 GLU 94 - HB2 GLN 27 lone 4 69 - 6 - HG2 GLU 94 - HB3 GLN 27 lone 3 61 - 5 - HG2 GLU 94 - HB2 GLN 27 lone 3 61 - 5 - HB VAL 102 - HB VAL 69 lone 3 79 - 4 - HB VAL 102 - HB3 PRO 100 lone 3 61 - 5 - HG2 GLU 63 - HB3 PRO 100 lone 2 59 - 4 - HG3 GLU 63 - HB3 PRO 100 lone 2 58 - 4 - HB2 ASN 20 - HB3 GLN 27 lone 2 84 - 3 - HB2 ASN 20 - HB2 GLN 27 lone 2 84 - 3 - HB2 PRO 35 - HB VAL 69 lone 2 79 - 2 - HB2 PRO 35 - HB2 LYS 31 lone 2 90 - 2 - HB3 GLU 94 - HB3 PRO 100 lone 2 36 - 4 - HB VAL 102 - HB2 LYS 31 lone 1 89 - 1 - HG2 GLU 94 - HB3 PRO 100 lone 1 31 - 4 - HG3 GLN 96 - HB VAL 69 lone 1 72 - 2 - HB3 GLU 94 - HB2 LYS 31 lone 1 56 - 2 - HG3 GLN 96 - HB2 LYS 31 lone 1 82 - 1 - HB2 PRO 35 - HB3 PRO 100 lone 1 62 - 2 - HG2 GLU 110 - HB VAL 69 lone 1 69 - 1 - HG2 GLU 94 - HB2 LYS 31 lone 1 49 - 2 - HG2 GLU 110 - HB2 LYS 31 lone 1 79 - 1 - HB2 ASN 20 - HB2 LYS 31 lone 1 70 - 1 - HB2 ASN 20 - HB VAL 69 lone 0 60 - 1 - HG2 GLU 110 - HB3 PRO 100 lone 0 53 - 1 - Peak 722 from cnoeabs.peaks (7.17, 1.98, 31.64 ppm; 4.48 A): 2 out of 25 assignments used, quality = 1.00: * HE21 GLN 27 + HB3 GLN 27 OK 99 100 - 99 - 4.5=97, 6338/3.0=25...(15) HE21 GLN 27 + HB2 GLN 27 OK 99 100 - 99 - 4.5=97, 6338/3.0=25...(15) HE21 GLN 27 - HB3 PRO 100 OK 21 62 - 34 - 10177/3.0=13, 6337=3...(10) QD PHE 104 - HB3 GLN 27 OK 18 100 - 18 - 731/3.0=4, 740/3.0=3...(5) QD PHE 104 - HB2 GLN 27 OK 18 100 - 18 - 731/3.0=4, 740/3.0=3...(5) QD PHE 104 - HB3 PRO 100 OK 11 62 - 18 - 10177/3.0=10, ~10170=2, ~10169=2 HD1 TRP 60 - HB3 GLN 27 lone 9 91 - 10 - 731/3.0=2, 740/3.0=1...(4) HD1 TRP 60 - HB2 GLN 27 poor 9 90 - 10 - 731/3.0=2, 740/3.0=1...(4) HE21 GLN 27 - HB VAL 69 poor 8 80 - 10 - 3.5/728=1, 1.7/6345=1, 6337=1 HE21 GLN 27 - HB2 LYS 31 lone 8 90 - 9 - 3.5/728=1, 6337=1 HD1 TRP 60 - HB2 LYS 31 lone 6 77 - 8 - ~9596=2, 10779/3.0=2 QD PHE 104 - HB2 LYS 31 lone 6 90 - 6 - HD1 TRP 16 - HB3 GLN 27 lone 6 92 - 6 - 731/3.0=1, 5.4/707=1 HD1 TRP 16 - HB2 GLN 27 lone 5 92 - 6 - 731/3.0=1, 5.4/707=1 QD PHE 104 - HB VAL 69 lone 4 79 - 5 - HD21 ASN 85 - HB2 LYS 31 lone 3 53 - 5 - 7483/4.6=1 HD21 ASN 85 - HB3 GLN 27 lone 3 65 - 4 - HD21 ASN 85 - HB2 GLN 27 lone 3 65 - 4 - HD1 TRP 60 - HB VAL 69 lone 3 66 - 4 - ~9599=1 HD1 TRP 60 - HB3 PRO 100 lone 3 51 - 5 - 10177/3.0=2 HD1 TRP 16 - HB3 PRO 100 lone 2 52 - 4 - 10177/3.0=2 HD1 TRP 16 - HB VAL 69 lone 2 68 - 3 - HD1 TRP 16 - HB2 LYS 31 lone 1 78 - 1 - HD21 ASN 85 - HB3 PRO 100 lone 1 33 - 2 - HD21 ASN 85 - HB VAL 69 lone 1 45 - 1 - Peak 724 from cnoeabs.peaks (8.52, 1.98, 31.64 ppm; 4.07 A): 2 out of 30 assignments used, quality = 0.99: * H ILE 28 + HB3 GLN 27 OK 88 100 - 88 - 4.6=68, 6351/3.0=26...(13) H ILE 28 + HB2 GLN 27 OK 88 100 - 88 - 4.6=68, 6351/3.0=26...(13) H SER 9 - HB2 GLN 27 OK 28 98 - 29 - 733/3.0=7, 4.1/8031=7...(7) H SER 9 - HB3 GLN 27 OK 28 98 - 29 - 733/3.0=7, 4.1/8031=7...(7) H ILE 67 - HB VAL 69 OK 26 66 - 40 - 6882/2.1=7, 6922/4.0=7...(10) H ILE 28 - HB VAL 69 OK 19 80 - 24 - 6364/4.4=4, 6922/4.0=3...(7) H ILE 67 - HB2 GLN 27 OK 17 90 - 19 - 733/3.0=3, 742/3.0=3...(6) H ILE 67 - HB3 GLN 27 OK 17 91 - 19 - 733/3.0=3, 742/3.0=3...(7) H VAL 14 - HB3 GLN 27 OK 11 85 - 13 - 6332/4.0=3, 733/3.0=2...(4) H VAL 14 - HB2 GLN 27 OK 11 85 - 13 - 6332/4.0=3, 733/3.0=2...(4) H SER 9 - HB VAL 69 poor 10 75 - 13 - 4.6/2181=2, 6066/4.4=2...(5) H GLU 56 - HB VAL 69 poor 9 60 - 15 - 6922/4.0=3, 4.7/10472=3...(5) H ASP 46 - HB2 GLN 27 lone 9 100 - 8 - 733/3.0=2, 6332/4.0=1...(4) H ASP 46 - HB3 GLN 27 lone 9 100 - 8 - 733/3.0=2, 6332/4.0=1...(4) H SER 9 - HB3 PRO 100 poor 8 58 - 15 - ~2804=2, 6725/1.8=2...(6) H GLU 56 - HB2 GLN 27 lone 8 84 - 10 - 6332/4.0=1, 733/3.0=1...(4) H GLU 56 - HB3 GLN 27 lone 8 84 - 10 - 6332/4.0=1, 733/3.0=1...(4) H ILE 28 - HB3 PRO 100 poor 8 62 - 13 - 9035/2.3=2, 6353=1...(6) H ILE 28 - HB2 LYS 31 lone 8 90 - 9 - 6353=1 H ASP 46 - HB VAL 69 lone 5 79 - 6 - 6922/4.0=2 H ILE 67 - HB2 LYS 31 lone 5 77 - 6 - H VAL 14 - HB VAL 69 lone 4 61 - 7 - 6922/4.0=2, 8810/2.1=1 H ASP 46 - HB3 PRO 100 lone 4 61 - 6 - ~8583=1 H SER 9 - HB2 LYS 31 lone 3 85 - 4 - H GLU 56 - HB2 LYS 31 lone 3 70 - 4 - H ILE 67 - HB3 PRO 100 lone 2 51 - 4 - H ASP 46 - HB2 LYS 31 lone 2 89 - 2 - H GLU 56 - HB3 PRO 100 lone 2 45 - 4 - 6725/1.8=1 H VAL 14 - HB3 PRO 100 lone 2 46 - 4 - 6128/3.9=1 H VAL 14 - HB2 LYS 31 lone 2 71 - 2 - Peak 725 from cnoeabs.peaks (9.18, 2.07, 33.17 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.93: * H GLN 27 + HG2 GLN 27 OK 93 100 - 93 - 4.9=71, 2.9/726=22...(20) H LEU 12 - HG2 GLN 27 OK 25 95 - 27 - 734/1.8=5, 698/3.9=4...(11) H TRP 16 - HG2 GLN 27 OK 22 100 - 22 - 734/1.8=4, 11202/3.5=3...(8) HE1 TRP 80 - HG2 GLN 27 lone 5 85 - 6 - Peak 726 from cnoeabs.peaks (5.03, 2.07, 33.17 ppm; 3.76 A): 2 out of 4 assignments used, quality = 0.98: * HA GLN 27 + HG2 GLN 27 OK 96 100 - 96 - 3.9=87, 2.9/725=15...(20) HA PRO 35 + HG2 GLN 27 OK 45 93 - 49 - 2.3/730=9, 2.3/996=8...(15) HA PHE 40 - HG2 GLN 27 OK 12 100 - 12 - 735/1.8=2, 6325/4.9=1 HA LEU 17 - HG2 GLN 27 OK 10 84 - 12 - 6325/4.9=2, 735/1.8=2...(5) Peak 727 from cnoeabs.peaks (1.97, 2.07, 33.17 ppm; 2.93 A): 2 out of 18 assignments used, quality = 1.00: * HB2 GLN 27 + HG2 GLN 27 OK 99 100 - 99 - 3.0=98, 3.0/726=10...(11) HB3 GLN 27 + HG2 GLN 27 OK 99 100 - 99 - 3.0=98, 3.0/726=10...(11) HB3 GLU 63 - HG2 GLN 27 OK 15 73 - 21 - 3.0/730=2, 3.0/730=2...(10) HG3 PRO 100 - HG2 GLN 27 OK 13 98 - 13 - 736/1.8=1, 6336/3.5=1 HG2 PRO 100 - HG2 GLN 27 OK 13 98 - 13 - 736/1.8=1, 6336/3.5=1 HB3 PRO 100 - HG2 GLN 27 OK 12 92 - 13 - 720=1, 737/1.8=1, 6337/3.5=1 HB VAL 69 - HG2 GLN 27 lone 9 100 - 9 - HB2 LYS 31 - HG2 GLN 27 lone 9 100 - 9 - HB3 LEU 70 - HG2 GLN 27 lone 6 84 - 7 - HB ILE 90 - HG2 GLN 27 lone 5 98 - 5 - HG13 ILE 90 - HG2 GLN 27 lone 4 91 - 4 - HB2 GLU 94 - HG2 GLN 27 lone 3 100 - 3 - HB2 GLN 72 - HG2 GLN 27 lone 3 95 - 3 - HB VAL 6 - HG2 GLN 27 lone 2 93 - 2 - HB2 GLU 54 - HG2 GLN 27 lone 2 94 - 2 - HB3 GLN 19 - HG2 GLN 27 lone 1 100 - 1 - HB3 GLN 89 - HG2 GLN 27 lone 1 91 - 1 - HB3 GLU 101 - HG2 GLN 27 lone 1 81 - 1 - Peak 728 from cnoeabs.peaks (1.98, 2.07, 33.17 ppm; 2.93 A): 2 out of 18 assignments used, quality = 1.00: * HB3 GLN 27 + HG2 GLN 27 OK 99 100 - 99 - 3.0=98, 3.0/726=10...(11) HB2 GLN 27 + HG2 GLN 27 OK 99 100 - 99 - 3.0=98, 3.0/726=10...(11) HB3 GLU 63 - HG2 GLN 27 OK 14 68 - 21 - 3.0/730=2, 3.0/730=2...(10) HB3 PRO 100 - HG2 GLN 27 OK 13 95 - 13 - 720=1, 737/1.8=1, 6337/3.5=1 HG2 PRO 100 - HG2 GLN 27 OK 13 96 - 13 - 736/1.8=1, 6336/3.5=1 HG3 PRO 100 - HG2 GLN 27 OK 13 96 - 13 - 736/1.8=1, 6336/3.5=1 HB VAL 69 - HG2 GLN 27 lone 9 100 - 9 - HB2 LYS 31 - HG2 GLN 27 lone 9 100 - 9 - HB3 LEU 70 - HG2 GLN 27 lone 6 79 - 7 - HB ILE 90 - HG2 GLN 27 lone 5 99 - 5 - HG13 ILE 90 - HG2 GLN 27 lone 4 87 - 4 - HB2 GLU 94 - HG2 GLN 27 lone 3 100 - 3 - HB2 GLN 72 - HG2 GLN 27 lone 3 97 - 3 - HB VAL 6 - HG2 GLN 27 lone 2 96 - 2 - HB2 GLU 54 - HG2 GLN 27 lone 2 91 - 2 - HB3 GLN 19 - HG2 GLN 27 lone 1 100 - 1 - HB3 GLN 89 - HG2 GLN 27 lone 1 87 - 1 - HB3 GLU 101 - HG2 GLN 27 lone 1 75 - 1 - Peak 729 from cnoeabs.peaks (2.07, 2.07, 33.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 27 + HG2 GLN 27 OK 100 100 - 100 Peak 730 from cnoeabs.peaks (2.18, 2.07, 33.17 ppm; 2.70 A): 2 out of 10 assignments used, quality = 1.00: * HG3 GLN 27 + HG2 GLN 27 OK 100 100 - 100 - 1.8=100 HB2 PRO 35 + HG2 GLN 27 OK 46 100 - 46 - 988=6, 1.8/996=5...(20) HB VAL 102 - HG2 GLN 27 OK 19 100 - 19 - 738=4, 741/3.5=2...(10) HG2 GLU 63 - HG2 GLN 27 OK 17 99 - 18 - 1981=2, 1.8/1981=1...(5) HG3 GLU 63 - HG2 GLN 27 OK 17 98 - 17 - 1981=2, 1.8/1981=1...(5) HG2 GLU 110 - HG2 GLN 27 OK 10 93 - 11 - 3069=2 HG3 GLN 96 - HG2 GLN 27 lone 6 96 - 6 - 10964/3.5=1 HB3 GLU 94 - HG2 GLN 27 lone 2 70 - 2 - HB2 ASN 20 - HG2 GLN 27 lone 1 84 - 2 - HG2 GLU 94 - HG2 GLN 27 lone 1 61 - 2 - Peak 731 from cnoeabs.peaks (7.17, 2.07, 33.17 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * HE21 GLN 27 + HG2 GLN 27 OK 100 100 - 100 - 3.5=100 QD PHE 104 - HG2 GLN 27 OK 13 100 - 13 - 740/1.8=3, 6348/3.5=1...(4) HD1 TRP 60 - HG2 GLN 27 lone 6 91 - 6 - 740/1.8=1, 6348/3.5=1 HD1 TRP 16 - HG2 GLN 27 lone 5 92 - 5 - 5.4/725=2 HD21 ASN 85 - HG2 GLN 27 lone 2 65 - 3 - Peak 732 from cnoeabs.peaks (6.69, 2.07, 33.17 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 27 + HG2 GLN 27 OK 100 100 - 100 - 3.5=100 HD1 TRP 48 - HG2 GLN 27 OK 12 99 - 12 - 741/1.8=3, 6340/3.5=1 Peak 733 from cnoeabs.peaks (8.52, 2.07, 33.17 ppm; 4.14 A): 5 out of 6 assignments used, quality = 0.87: * H ILE 28 + HG2 GLN 27 OK 70 100 - 70 - 6354=21, 6351/3.9=21...(15) H SER 9 + HG2 GLN 27 OK 33 98 - 34 - 4.1/8032=14, 742/1.8=6...(10) H ILE 67 + HG2 GLN 27 OK 16 91 - 17 - 742/1.8=3, 5.0/10469=3...(6) H VAL 14 + HG2 GLN 27 OK 11 85 - 13 - 6332/4.9=2, 4.0/10327=2...(5) H ASP 46 + HG2 GLN 27 OK 11 100 - 10 - 742/1.8=2, 3.9/9277=1...(5) H GLU 56 - HG2 GLN 27 lone 7 84 - 9 - 742/1.8=1, 6332/4.9=1 Peak 734 from cnoeabs.peaks (9.18, 2.18, 33.17 ppm; 4.37 A): 2 out of 8 assignments used, quality = 0.96: * H GLN 27 + HG3 GLN 27 OK 93 100 - 93 - 4.9=70, 725/1.8=25...(18) H GLN 27 + HB VAL 102 OK 37 99 - 37 - 6329=6, 2.9/735=4...(14) H LEU 12 - HG3 GLN 27 OK 27 95 - 29 - 725/1.8=7, 698/3.9=4...(11) H TRP 16 - HG3 GLN 27 OK 22 100 - 22 - 725/1.8=6, 11202/3.5=3...(5) H LEU 12 - HB VAL 102 OK 19 93 - 20 - 8845/2.1=4, 8067/3.0=4...(6) H TRP 16 - HB VAL 102 lone 9 99 - 9 - 8845/2.1=3, 9024/3.0=1 HE1 TRP 80 - HG3 GLN 27 lone 5 85 - 6 - 725/1.8=1 HE1 TRP 80 - HB VAL 102 lone 4 84 - 5 - Peak 735 from cnoeabs.peaks (5.03, 2.18, 33.17 ppm; 3.84 A): 2 out of 8 assignments used, quality = 0.99: * HA GLN 27 + HG3 GLN 27 OK 98 100 - 98 - 3.9=93, 726/1.8=23...(21) HA PRO 35 + HG3 GLN 27 OK 52 93 - 56 - 726/1.8=11, 978=8...(18) HA GLN 27 - HB VAL 102 OK 28 99 - 28 - 2.9/734=4, 3.6/6355=4...(11) HA LEU 17 - HB VAL 102 OK 19 82 - 24 - 483/2.1=2, 4.0/2891=2...(11) HA PRO 35 - HB VAL 102 OK 12 91 - 13 - 978=2, ~2885=1, 2.3/994=1 HA LEU 17 - HG3 GLN 27 OK 11 84 - 13 - 726/1.8=2, 6325/4.9=2...(4) HA PHE 40 - HG3 GLN 27 OK 11 100 - 11 - 726/1.8=3, 6325/4.9=1...(4) HA PHE 40 - HB VAL 102 lone 8 99 - 8 - ~8279=2 Peak 736 from cnoeabs.peaks (1.97, 2.18, 33.17 ppm; 2.98 A): 2 out of 36 assignments used, quality = 1.00: * HB2 GLN 27 + HG3 GLN 27 OK 100 100 - 100 - 3.0=100 HB3 GLN 27 + HG3 GLN 27 OK 100 100 - 100 - 3.0=100 HB2 GLN 27 - HB VAL 102 OK 21 99 - 21 - 3.0/730=2, 4.5/741=2...(10) HB3 GLN 27 - HB VAL 102 OK 21 99 - 21 - 3.0/730=2, 4.5/741=2...(10) HG2 PRO 100 - HG3 GLN 27 OK 14 98 - 14 - 727/1.8=1, 6336/3.5=1 HG3 PRO 100 - HG3 GLN 27 OK 14 98 - 14 - 727/1.8=1, 6336/3.5=1 HB3 GLU 63 - HG3 GLN 27 OK 13 73 - 18 - 1.8/738=3, 727/1.8=2...(4) HB3 PRO 100 - HG3 GLN 27 OK 13 92 - 14 - 728/1.8=1, 6337/3.5=1 HB3 GLU 101 - HB VAL 102 OK 12 79 - 15 - 4.1/7277=8, ~10204=2, ~8172=1 HB2 GLN 72 - HB VAL 102 OK 12 93 - 12 - 2284/4.0=2, 4.0/2877=2...(6) HB VAL 69 - HG3 GLN 27 lone 9 100 - 9 - 728/1.8=1 HB2 LYS 31 - HG3 GLN 27 lone 9 100 - 9 - HB3 LEU 70 - HG3 GLN 27 lone 6 84 - 8 - ~9819=1 HB ILE 90 - HG3 GLN 27 lone 5 98 - 5 - HG3 PRO 100 - HB VAL 102 lone 4 96 - 4 - 7273/4.0=1 HG2 PRO 100 - HB VAL 102 lone 4 96 - 4 - 7273/4.0=1 HG13 ILE 90 - HG3 GLN 27 lone 4 91 - 4 - HB3 GLU 63 - HB VAL 102 lone 4 72 - 5 - HB2 GLU 54 - HB VAL 102 lone 4 92 - 4 - HB2 GLU 94 - HG3 GLN 27 lone 3 100 - 3 - HB3 PRO 100 - HB VAL 102 lone 3 90 - 3 - HB VAL 69 - HB VAL 102 lone 3 99 - 3 - HB3 GLN 19 - HB VAL 102 lone 3 99 - 3 - HB2 GLN 72 - HG3 GLN 27 lone 3 95 - 3 - HG13 ILE 90 - HB VAL 102 lone 2 89 - 3 - HB2 GLU 94 - HB VAL 102 lone 2 99 - 2 - HB3 LEU 70 - HB VAL 102 lone 2 82 - 3 - HB VAL 6 - HG3 GLN 27 lone 2 93 - 2 - HB3 GLU 101 - HG3 GLN 27 lone 2 81 - 2 - 4.1/7277=1 HB ILE 90 - HB VAL 102 lone 2 97 - 2 - HB2 GLU 54 - HG3 GLN 27 lone 2 94 - 2 - HB3 GLN 19 - HG3 GLN 27 lone 2 100 - 2 - HB VAL 6 - HB VAL 102 lone 1 91 - 2 - HB3 GLN 89 - HB VAL 102 lone 1 89 - 2 - HB3 GLN 89 - HG3 GLN 27 lone 1 91 - 1 - HB2 LYS 31 - HB VAL 102 lone 1 99 - 1 - Peak 737 from cnoeabs.peaks (1.98, 2.18, 33.17 ppm; 2.98 A): 2 out of 36 assignments used, quality = 1.00: * HB3 GLN 27 + HG3 GLN 27 OK 100 100 - 100 - 3.0=100 HB2 GLN 27 + HG3 GLN 27 OK 100 100 - 100 - 3.0=100 HB3 GLN 27 - HB VAL 102 OK 21 99 - 21 - 3.0/730=2, 4.5/741=2...(10) HB2 GLN 27 - HB VAL 102 OK 21 99 - 21 - 3.0/730=2, 4.5/741=2...(10) HG2 PRO 100 - HG3 GLN 27 OK 13 96 - 14 - 727/1.8=1, 6336/3.5=1 HG3 PRO 100 - HG3 GLN 27 OK 13 96 - 14 - 727/1.8=1, 6336/3.5=1 HB3 PRO 100 - HG3 GLN 27 OK 13 95 - 14 - 728/1.8=1, 6337/3.5=1 HB3 GLU 63 - HG3 GLN 27 OK 12 68 - 18 - 1.8/738=3, 727/1.8=2...(4) HB2 GLN 72 - HB VAL 102 OK 12 96 - 13 - 2284/4.0=2, 4.0/2877=2...(6) HB3 GLU 101 - HB VAL 102 OK 11 73 - 15 - 4.1/7277=8, ~10204=2, ~8172=1 HB VAL 69 - HG3 GLN 27 lone 9 100 - 9 - 728/1.8=1 HB2 LYS 31 - HG3 GLN 27 lone 9 100 - 9 - HB3 LEU 70 - HG3 GLN 27 lone 6 79 - 7 - ~9819=1 HB ILE 90 - HG3 GLN 27 lone 5 99 - 5 - HG2 PRO 100 - HB VAL 102 lone 4 94 - 4 - HG3 PRO 100 - HB VAL 102 lone 4 94 - 4 - HG13 ILE 90 - HG3 GLN 27 lone 4 87 - 4 - HB2 GLU 54 - HB VAL 102 lone 3 89 - 4 - HB3 PRO 100 - HB VAL 102 lone 3 93 - 3 - HB3 GLU 63 - HB VAL 102 lone 3 66 - 5 - HB2 GLU 94 - HG3 GLN 27 lone 3 100 - 3 - HB VAL 69 - HB VAL 102 lone 3 99 - 3 - HB3 GLN 19 - HB VAL 102 lone 3 99 - 3 - HB2 GLN 72 - HG3 GLN 27 lone 3 97 - 3 - HB2 GLU 94 - HB VAL 102 lone 2 99 - 2 - HB VAL 6 - HG3 GLN 27 lone 2 96 - 2 - HG13 ILE 90 - HB VAL 102 lone 2 85 - 3 - HB3 LEU 70 - HB VAL 102 lone 2 77 - 3 - HB ILE 90 - HB VAL 102 lone 2 98 - 2 - HB3 GLU 101 - HG3 GLN 27 lone 2 75 - 2 - 4.1/7277=1 HB3 GLN 19 - HG3 GLN 27 lone 2 100 - 2 - HB2 GLU 54 - HG3 GLN 27 lone 2 91 - 2 - HB VAL 6 - HB VAL 102 lone 2 94 - 2 - HB3 GLN 89 - HB VAL 102 lone 1 85 - 2 - HB3 GLN 89 - HG3 GLN 27 lone 1 87 - 1 - HB2 LYS 31 - HB VAL 102 lone 1 99 - 1 - Peak 738 from cnoeabs.peaks (2.07, 2.18, 33.17 ppm; 2.64 A): 1 out of 16 assignments used, quality = 1.00: * HG2 GLN 27 + HG3 GLN 27 OK 100 100 - 100 - 1.8=100 HG2 PRO 35 - HG3 GLN 27 OK 39 99 - 39 - 1002=4, 2.3/994=4...(18) HG2 GLN 27 - HB VAL 102 OK 18 99 - 18 - 730=4, 3.5/741=2...(7) HB2 GLU 63 - HG3 GLN 27 OK 15 85 - 18 - 1969=2, 6338/3.5=1...(4) HG3 GLU 110 - HG3 GLN 27 lone 9 91 - 10 - 3075=2 HG2 PRO 35 - HB VAL 102 lone 7 98 - 7 - QE MET 92 - HG3 GLN 27 lone 5 65 - 7 - 11029=3, 11020/3.5=2 HB2 GLN 49 - HG3 GLN 27 lone 4 98 - 4 - HG3 GLU 110 - HB VAL 102 lone 4 89 - 5 - HG3 GLN 50 - HG3 GLN 27 lone 3 79 - 4 - HB2 GLU 63 - HB VAL 102 lone 3 84 - 4 - QE MET 92 - HB VAL 102 lone 3 64 - 4 - 11029=2, 11036/2.1=1 HB2 TYR 39 - HB VAL 102 lone 2 60 - 3 - HG3 GLN 50 - HB VAL 102 lone 2 77 - 2 - HB2 GLN 49 - HB VAL 102 lone 1 97 - 1 - HB2 TYR 39 - HG3 GLN 27 lone 1 61 - 1 - Peak 739 from cnoeabs.peaks (2.18, 2.18, 33.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 27 + HG3 GLN 27 OK 100 100 - 100 HB VAL 102 + HB VAL 102 OK 99 99 - 100 Peak 740 from cnoeabs.peaks (7.17, 2.18, 33.17 ppm; 3.62 A): 1 out of 10 assignments used, quality = 1.00: * HE21 GLN 27 + HG3 GLN 27 OK 100 100 - 100 - 3.5=100 QD PHE 104 - HB VAL 102 OK 35 99 - 35 - 10923/2.1=10...(9) HE21 GLN 27 - HB VAL 102 OK 26 99 - 27 - 1.7/741=6, 6339=6...(11) QD PHE 104 - HG3 GLN 27 OK 14 100 - 14 - 731/1.8=4, 11020/11029=2...(7) HD1 TRP 60 - HG3 GLN 27 lone 6 91 - 7 - 731/1.8=2, 6348/3.5=1 HD1 TRP 16 - HG3 GLN 27 lone 5 92 - 5 - 731/1.8=1, 5.4/734=1 HD1 TRP 60 - HB VAL 102 lone 3 89 - 4 - 10828/2.1=1 HD1 TRP 16 - HB VAL 102 lone 3 90 - 3 - HD21 ASN 85 - HG3 GLN 27 lone 2 65 - 3 - HD21 ASN 85 - HB VAL 102 lone 1 64 - 2 - Peak 741 from cnoeabs.peaks (6.69, 2.18, 33.17 ppm; 4.08 A): 1 out of 4 assignments used, quality = 1.00: * HE22 GLN 27 + HG3 GLN 27 OK 100 100 - 100 - 3.5=100 HE22 GLN 27 - HB VAL 102 OK 30 99 - 30 - 1.7/740=6, 6347=6...(11) HD1 TRP 48 - HG3 GLN 27 OK 11 99 - 11 - 732/1.8=4, 6340/3.5=1 HD1 TRP 48 - HB VAL 102 lone 5 98 - 5 - ~9340=1 Peak 742 from cnoeabs.peaks (8.52, 2.18, 33.17 ppm; 4.09 A): 6 out of 12 assignments used, quality = 0.91: * H ILE 28 + HG3 GLN 27 OK 66 100 - 66 - 6351/3.9=21, 6354/1.8=18...(11) H ILE 28 + HB VAL 102 OK 35 99 - 35 - 6355=7, 6358/3.0=4...(13) H SER 9 + HG3 GLN 27 OK 32 98 - 33 - 4.1/8693=11, 733/1.8=8...(9) H ILE 67 + HG3 GLN 27 OK 19 91 - 21 - 733/1.8=4, 706/3.9=2...(10) H VAL 14 + HB VAL 102 OK 13 84 - 16 - 10219/2.1=8, 4.0/10209=2...(4) H VAL 14 + HG3 GLN 27 OK 11 85 - 12 - 733/1.8=3, 6332/4.9=2...(4) H ILE 67 - HB VAL 102 poor 9 89 - 10 - 10219/2.1=2, 9752=1, 4.0/9747=1 H ASP 46 - HG3 GLN 27 lone 9 100 - 9 - 733/1.8=3, 6332/4.9=1, 706/3.9=1 H SER 9 - HB VAL 102 lone 8 97 - 8 - 4.1/8693=3 H GLU 56 - HG3 GLN 27 lone 8 84 - 9 - 733/1.8=2, 6332/4.9=1 H ASP 46 - HB VAL 102 lone 4 99 - 4 - H GLU 56 - HB VAL 102 lone 4 82 - 4 - 10219/2.1=1 Peak 743 from cnoeabs.peaks (8.52, 4.25, 61.29 ppm; 3.63 A): 2 out of 12 assignments used, quality = 1.00: * H ILE 28 + HA ILE 28 OK 100 100 - 100 - 3.0=100 H SER 9 + HA ILE 28 OK 49 98 - 51 - 751/3.0=8, 767/3.9=6...(15) H ILE 67 - HA ILE 28 OK 26 91 - 29 - 751/3.0=4, 6366/3.6=4...(10) H ILE 28 - HA VAL 102 OK 24 81 - 30 - 6358=6, 6355/3.0=4...(12) H VAL 14 - HA ILE 28 OK 22 85 - 26 - 751/3.0=3, 775/3.9=3...(11) H ASP 46 - HA ILE 28 OK 13 100 - 13 - 3.6/8295=3, 751/3.0=2...(5) H GLU 56 - HA ILE 28 OK 13 84 - 15 - 751/3.0=2, 6366/3.6=2...(5) H VAL 14 - HA VAL 102 poor 10 63 - 15 - 10219/3.2=5, 4.0/748=2 H SER 9 - HA VAL 102 lone 5 77 - 6 - H ILE 67 - HA VAL 102 lone 5 68 - 7 - 10219/3.2=1, 742/3.0=1 H ASP 46 - HA VAL 102 lone 3 81 - 4 - H GLU 56 - HA VAL 102 lone 3 62 - 4 - Peak 744 from cnoeabs.peaks (4.25, 4.25, 61.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ILE 28 + HA ILE 28 OK 100 100 - 100 HA VAL 102 + HA VAL 102 OK 78 78 - 100 Peak 745 from cnoeabs.peaks (1.62, 4.25, 61.29 ppm; 3.68 A): 2 out of 26 assignments used, quality = 1.00: * HB ILE 28 + HA ILE 28 OK 100 100 - 100 - 3.0=100 HB ILE 11 + HA ILE 28 OK 67 99 - 68 - 8761/4.1=11, 2.1/8061=9...(28) HG13 ILE 67 - HA ILE 28 OK 41 90 - 46 - 1.8/747=5, 6359/3.0=4...(24) HB2 LEU 70 - HA ILE 28 OK 32 97 - 33 - 2.9/10331=5, 2205/3.6=4...(11) HB2 LEU 55 - HA ILE 28 OK 23 96 - 24 - 1669/3.0=2, 1665/3.2=2...(8) HB2 ARG 66 - HA ILE 28 OK 23 75 - 30 - 2.9/747=3, 6359/3.0=2...(15) HB2 GLN 50 - HA ILE 28 OK 22 100 - 22 - 1.8/9056=4, 3.0/10414=2...(8) HB ILE 28 - HA VAL 102 OK 22 81 - 27 - 752=4, 3.9/6358=3...(9) HD2 LYS 58 - HA ILE 28 OK 22 100 - 22 - 769/3.9=2, 3.0/747=2...(10) HB ILE 11 - HA VAL 102 OK 15 78 - 20 - 2.1/8061=3, 4.4/8067=2...(6) HB3 LYS 13 - HA VAL 102 OK 15 70 - 21 - 8797/3.2=6, ~8795=4...(6) HB3 LYS 13 - HA ILE 28 OK 14 92 - 16 - 273/3.0=2, 4.6/743=1, 1.8/747=1 HD2 LYS 31 - HA ILE 28 lone 9 100 - 9 - HD3 LYS 31 - HA ILE 28 lone 9 100 - 9 - HG13 ILE 67 - HA VAL 102 lone 6 67 - 8 - HB2 LEU 70 - HA VAL 102 lone 6 76 - 7 - 2.9/10331=2 HB2 GLN 50 - HA VAL 102 lone 5 81 - 7 - HB2 ARG 44 - HA ILE 28 lone 4 100 - 4 - HB3 PRO 43 - HA ILE 28 lone 4 91 - 4 - HB2 LEU 55 - HA VAL 102 lone 3 74 - 4 - HD2 LYS 58 - HA VAL 102 lone 2 81 - 2 - HB2 ARG 44 - HA VAL 102 lone 2 81 - 2 - HB2 ARG 66 - HA VAL 102 lone 2 54 - 3 - HD2 LYS 31 - HA VAL 102 lone 1 81 - 2 - HD3 LYS 31 - HA VAL 102 lone 1 81 - 2 - HB3 PRO 43 - HA VAL 102 lone 1 68 - 1 - Peak 746 from cnoeabs.peaks (0.78, 4.25, 61.29 ppm; 2.82 A): 3 out of 24 assignments used, quality = 0.94: * QG2 ILE 28 + HA ILE 28 OK 85 100 - 85 - 3.2=69, 4.1/750=6...(26) QD1 ILE 11 + HA ILE 28 OK 41 96 - 43 - 2.1/9056=5, 2.9/8061=4...(22) QG2 ILE 90 + HA ILE 28 OK 29 100 - 29 - 760=4, 754/3.0=2...(10) QG1 VAL 29 - HA ILE 28 OK 27 77 - 35 - 809/3.6=7, 810=6...(10) QD1 ILE 67 - HA ILE 28 OK 25 93 - 27 - 2132/3.0=3, 2.1/747=3...(10) HG2 LYS 52 - HA ILE 28 OK 23 99 - 23 - 1.8/748=2, 754/3.0=2...(10) QG1 VAL 29 - HA VAL 102 OK 15 56 - 27 - 810=5, 2.1/804=5...(9) QG2 ILE 23 - HA ILE 28 OK 15 91 - 16 - 760=2 QG2 VAL 69 - HA ILE 28 OK 14 100 - 15 - 2187/3.6=2, 4.2/750=2 QD2 LEU 36 - HA ILE 28 OK 13 99 - 13 - 8247/3.9=2, 6360/3.0=2 HB3 LEU 55 - HA ILE 28 OK 13 98 - 13 - 1678/3.0=1, 1.8/745=1 QG2 ILE 28 - HA VAL 102 OK 13 81 - 16 - 760=2, 2.1/752=2...(7) QD1 ILE 23 - HA ILE 28 OK 12 81 - 14 - QD2 LEU 109 - HA ILE 28 poor 10 81 - 12 - 3028=3, 2.1/3036=2...(4) QD2 LEU 109 - HA VAL 102 poor 8 59 - 14 - 3028=3, 2.1/3036=2...(5) QD1 ILE 11 - HA VAL 102 poor 8 74 - 11 - 2.9/8061=2 QG2 ILE 23 - HA VAL 102 lone 5 68 - 8 - 4.4/6298=2, ~8927=1 HG2 LYS 52 - HA VAL 102 lone 4 78 - 5 - QG2 VAL 69 - HA VAL 102 lone 4 81 - 5 - QD1 ILE 67 - HA VAL 102 lone 3 71 - 5 - QD1 ILE 23 - HA VAL 102 lone 3 59 - 5 - QG2 ILE 90 - HA VAL 102 lone 3 81 - 3 - QD2 LEU 36 - HA VAL 102 lone 3 80 - 3 - HB3 LEU 55 - HA VAL 102 lone 2 76 - 2 - Peak 747 from cnoeabs.peaks (1.27, 4.25, 61.29 ppm; 3.89 A): 1 out of 16 assignments used, quality = 0.99: * HG12 ILE 28 + HA ILE 28 OK 99 100 - 99 - 3.9=99 HG12 ILE 67 - HA ILE 28 OK 42 90 - 48 - 6361/3.0=7, 755/3.0=5...(20) HD2 LYS 52 - HA ILE 28 OK 34 84 - 40 - 755/3.0=5, 779/3.9=4...(16) HG2 ARG 66 - HA ILE 28 OK 30 91 - 33 - 6361/3.0=4, 755/3.0=4...(16) HG2 LYS 58 - HA ILE 28 OK 21 99 - 21 - 755/3.0=3, 6361/3.0=3...(8) HG12 ILE 28 - HA VAL 102 OK 18 81 - 22 - 768=4, 1.8/776=3...(7) HB2 LYS 13 - HA ILE 28 poor 9 61 - 15 - 4.6/743=2, ~273=1...(5) HB ILE 61 - HA ILE 28 lone 9 100 - 9 - 755/3.0=1, 6361/3.0=1 HB2 LYS 13 - HA VAL 102 poor 9 43 - 20 - ~8797=5, 8795/3.2=4...(7) HG12 ILE 67 - HA VAL 102 lone 6 67 - 9 - HD2 LYS 52 - HA VAL 102 lone 6 62 - 9 - 1560/3.5=1, ~10710=1 HB2 LEU 83 - HA ILE 28 lone 4 73 - 6 - HG2 ARG 66 - HA VAL 102 lone 2 68 - 3 - HG2 LYS 58 - HA VAL 102 lone 2 78 - 2 - HB2 LEU 83 - HA VAL 102 lone 2 53 - 3 - HB ILE 61 - HA VAL 102 lone 1 81 - 2 - Peak 748 from cnoeabs.peaks (0.95, 4.25, 61.29 ppm; 3.56 A): 1 out of 14 assignments used, quality = 0.95: * HG13 ILE 28 + HA ILE 28 OK 95 100 - 95 - 3.9=76, 2.1/749=16...(25) HG3 LYS 52 - HA ILE 28 OK 36 97 - 37 - 756/3.0=5, 772/3.9=4...(15) QG1 VAL 76 - HA VAL 102 OK 28 76 - 37 - ~8505=9, ~10211=7...(12) QG1 VAL 14 - HA VAL 102 OK 26 80 - 32 - 10853/3.2=7, ~8095=6...(9) QG1 VAL 14 - HA ILE 28 OK 24 100 - 24 - 6362/3.0=3, 756/3.0=3...(11) QG1 VAL 76 - HA ILE 28 OK 24 98 - 25 - 8500/4.1=4, 10929/3.2=3...(8) QG1 VAL 25 - HA ILE 28 OK 23 91 - 26 - 4.1/9023=5, 6362/3.0=4...(10) QG2 THR 74 - HA ILE 28 OK 21 99 - 21 - 8500/4.1=4, 756/3.0=2...(7) HG13 ILE 28 - HA VAL 102 OK 16 81 - 19 - 776=4, 1.8/768=3...(7) QG1 VAL 25 - HA VAL 102 poor 10 68 - 15 - 4.0/6303=2, 10710/3.2=2...(4) HB2 LEU 15 - HA ILE 28 lone 9 100 - 9 - 6362/3.0=1, 756/3.0=1 QG2 THR 74 - HA VAL 102 poor 9 80 - 11 - 4.0/7047=2, 10710/3.2=1, 2347=1 HB2 LEU 15 - HA VAL 102 lone 8 81 - 9 - 10710/3.2=2, ~10210=1 HG3 LYS 52 - HA VAL 102 lone 7 76 - 9 - 10710/3.2=2, 1549/3.5=1 Peak 749 from cnoeabs.peaks (0.68, 4.25, 61.29 ppm; 3.43 A): 3 out of 6 assignments used, quality = 0.97: * QD1 ILE 28 + HA ILE 28 OK 90 100 - 90 - 4.1=58, 757/3.0=15...(24) QD1 ILE 90 + HA ILE 28 OK 43 90 - 48 - 757/3.0=7, 6363/3.0=6...(12) QG2 VAL 21 + HA ILE 28 OK 42 97 - 44 - 757/3.0=7, 11149/3.2=7...(12) QD1 ILE 28 - HA VAL 102 OK 15 81 - 18 - 784=3, 2.1/768=2...(7) QG2 VAL 21 - HA VAL 102 lone 6 76 - 8 - 11149/3.2=1, ~10211=1 QD1 ILE 90 - HA VAL 102 lone 4 67 - 6 - Peak 750 from cnoeabs.peaks (8.20, 4.25, 61.29 ppm; 2.80 A): 4 out of 10 assignments used, quality = 0.88: * H VAL 29 + HA ILE 28 OK 72 100 - 72 - 3.6=48, 6372/4.1=7...(16) H PHE 10 + HA ILE 28 OK 35 91 - 39 - 8043/4.1=6, 6068/3.0=6...(14) H LEU 70 + HA ILE 28 OK 20 91 - 22 - 3.0/10331=3, 6364/3.0=3...(7) H VAL 29 + HA VAL 102 OK 16 81 - 20 - 6367=4, 4.0/804=2...(5) H LEU 70 - HA VAL 102 lone 5 68 - 8 - 6953/3.0=2, 10479/3.5=1 H PHE 10 - HA VAL 102 lone 3 68 - 5 - H PHE 79 - HA ILE 28 lone 2 68 - 4 - HE3 TRP 42 - HA ILE 28 lone 2 75 - 2 - H PHE 79 - HA VAL 102 lone 1 48 - 1 - HE3 TRP 42 - HA VAL 102 lone 0 54 - 1 - Peak 751 from cnoeabs.peaks (8.52, 1.62, 37.39 ppm; 3.09 A): 3 out of 6 assignments used, quality = 0.92: * H ILE 28 + HB ILE 28 OK 79 100 - 79 - 3.9=49, 6363/3.2=11...(19) H SER 9 + HB ILE 28 OK 50 98 - 52 - 2.9/9031=8, 4.0/8171=5...(17) H ILE 67 + HB ILE 28 OK 25 91 - 28 - 767/3.0=3, 759/2.1=3...(12) H VAL 14 - HB ILE 28 OK 19 85 - 23 - 775/3.0=3, 767/3.0=2...(8) H GLU 56 - HB ILE 28 OK 11 84 - 13 - 767/3.0=1, 775/3.0=1, 759/2.1=1 H ASP 46 - HB ILE 28 OK 10 100 - 10 - 767/3.0=1 Peak 752 from cnoeabs.peaks (4.25, 1.62, 37.39 ppm; 3.75 A): 2 out of 10 assignments used, quality = 1.00: * HA ILE 28 + HB ILE 28 OK 100 100 - 100 - 3.0=100 HA VAL 29 + HB ILE 28 OK 67 95 - 70 - 3.0/758=10, 768/3.0=7...(25) HA VAL 102 - HB ILE 28 OK 26 99 - 26 - 6358/3.9=3, 745=2...(10) HA ALA 24 - HB ILE 28 OK 25 100 - 25 - 776/3.0=2, 768/3.0=2...(15) HB THR 74 - HB ILE 28 OK 20 85 - 23 - 2.1/756=3, 2343/3.0=3...(11) HA ALA 47 - HB ILE 28 OK 16 87 - 19 - ~8305=2, ~8303=2, 1341=2...(10) HA LEU 109 - HB ILE 28 OK 14 99 - 13 - 3000/2.1=2, 768/3.0=1, 776/3.0=1 HA SER 38 - HB ILE 28 lone 6 98 - 6 - HA ASN 87 - HB ILE 28 lone 2 81 - 3 - HA3 GLY 106 - HB ILE 28 lone 2 94 - 2 - Peak 753 from cnoeabs.peaks (1.62, 1.62, 37.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 28 + HB ILE 28 OK 100 100 - 100 Peak 754 from cnoeabs.peaks (0.78, 1.62, 37.39 ppm; 2.70 A): 2 out of 12 assignments used, quality = 1.00: * QG2 ILE 28 + HB ILE 28 OK 100 100 - 100 - 2.1=100 QD1 ILE 11 + HB ILE 28 OK 54 96 - 57 - 187=6, 2.1/179=4...(29) QG2 ILE 90 - HB ILE 28 OK 36 100 - 36 - 3.2/757=4, 761=4...(8) HG2 LYS 52 - HB ILE 28 OK 32 99 - 33 - 1.8/756=4, 2.9/755=3...(10) QD1 ILE 67 - HB ILE 28 OK 29 93 - 31 - 2.1/755=3, 2137=3...(11) QD2 LEU 36 - HB ILE 28 OK 20 99 - 20 - 8247/3.0=2, 10872=2...(4) QG1 VAL 29 - HB ILE 28 OK 19 77 - 25 - 809/4.5=4, 3.2/752=3...(9) HB3 LEU 55 - HB ILE 28 OK 15 98 - 16 - QG2 ILE 23 - HB ILE 28 OK 15 91 - 16 - 761=2 QG2 VAL 69 - HB ILE 28 OK 15 100 - 15 - 4.2/758=2, 2187/4.5=1 QD1 ILE 23 - HB ILE 28 OK 12 81 - 15 - 187=2 QD2 LEU 109 - HB ILE 28 lone 6 81 - 7 - 3028/3.0=1 Peak 755 from cnoeabs.peaks (1.27, 1.62, 37.39 ppm; 3.27 A): 1 out of 8 assignments used, quality = 1.00: * HG12 ILE 28 + HB ILE 28 OK 100 100 - 100 - 3.0=100 HG12 ILE 67 - HB ILE 28 OK 40 90 - 45 - 779/3.0=4, 6361/3.9=4...(21) HD2 LYS 52 - HB ILE 28 OK 38 84 - 45 - 2.9/756=5, 779/3.0=4...(19) HG2 ARG 66 - HB ILE 28 OK 26 91 - 29 - 11165/2.1=3, 779/3.0=2...(9) HG2 LYS 58 - HB ILE 28 OK 24 99 - 25 - 1788=2, 779/3.0=2...(9) HB ILE 61 - HB ILE 28 lone 10 100 - 10 - HB2 LYS 13 - HB ILE 28 poor 8 61 - 13 - 4.6/751=2, 255=1 HB2 LEU 83 - HB ILE 28 lone 4 73 - 5 - Peak 756 from cnoeabs.peaks (0.95, 1.62, 37.39 ppm; 3.44 A): 2 out of 7 assignments used, quality = 1.00: * HG13 ILE 28 + HB ILE 28 OK 100 100 - 100 - 3.0=100 HG3 LYS 52 + HB ILE 28 OK 49 97 - 51 - 772/3.0=6, 2.9/755=4...(31) QG1 VAL 76 - HB ILE 28 OK 25 98 - 25 - 8500/3.2=5, 10929/2.1=4...(9) QG1 VAL 14 - HB ILE 28 OK 24 100 - 24 - ~10770=3, 772/3.0=2...(11) QG1 VAL 25 - HB ILE 28 OK 22 91 - 24 - 4.1/8984=4, 6362/3.9=3...(8) QG2 THR 74 - HB ILE 28 OK 21 99 - 21 - 8500/3.2=4, 10929/2.1=3...(9) HB2 LEU 15 - HB ILE 28 OK 10 100 - 10 - 772/3.0=1 Peak 757 from cnoeabs.peaks (0.68, 1.62, 37.39 ppm; 3.10 A): 3 out of 3 assignments used, quality = 0.99: * QD1 ILE 28 + HB ILE 28 OK 96 100 - 96 - 3.2=88, 765/2.1=12...(26) QG2 VAL 21 + HB ILE 28 OK 48 97 - 50 - 11149/2.1=8, 8121/3.0=8...(17) QD1 ILE 90 + HB ILE 28 OK 46 90 - 51 - 773/3.0=6, 781/3.0=6...(15) Peak 758 from cnoeabs.peaks (8.20, 1.62, 37.39 ppm; 4.19 A): 3 out of 5 assignments used, quality = 1.00: * H VAL 29 + HB ILE 28 OK 96 100 - 96 - 4.5=82, 6372/3.2=20...(18) H PHE 10 + HB ILE 28 OK 76 91 - 84 - 8043/3.2=17, 3.0/9034=14...(22) H LEU 70 + HB ILE 28 OK 46 91 - 51 - 774/3.0=6, 766/2.1=6...(19) H PHE 79 - HB ILE 28 poor 7 68 - 10 - 782/3.0=2, 4.1/8171=1 HE3 TRP 42 - HB ILE 28 lone 5 75 - 7 - Peak 759 from cnoeabs.peaks (8.52, 0.78, 17.00 ppm; 3.44 A): 3 out of 18 assignments used, quality = 0.96: * H ILE 28 + QG2 ILE 28 OK 87 100 - 87 - 4.0=62, 751/2.1=15...(15) H SER 9 + QG2 ILE 28 OK 54 98 - 56 - 751/2.1=10, 767/3.2=6...(17) H ILE 67 + QG2 ILE 28 OK 34 91 - 37 - 751/2.1=5, 767/3.2=4...(16) H ILE 28 - QG2 ILE 90 OK 30 100 - 30 - 6363/3.2=6, 6360=4...(11) H VAL 14 - QG2 ILE 28 OK 24 85 - 29 - 3.0/10770=5, 751/2.1=4...(12) H ILE 67 - QG2 ILE 23 OK 20 78 - 26 - 6885=3, 6875/3.2=3...(11) H VAL 14 - QG2 ILE 23 OK 17 72 - 23 - 3.0/10770=9, 4.0/8140=4...(6) H GLU 56 - QG2 ILE 28 OK 16 84 - 19 - 751/2.1=2, 767/3.2=2...(7) H ILE 28 - QG2 ILE 23 OK 15 91 - 17 - 6360=2, 8743/3.3=1...(5) H ASP 46 - QG2 ILE 28 OK 11 100 - 11 - 751/2.1=2, 767/3.2=1...(4) H SER 9 - QG2 ILE 90 poor 10 97 - 10 - H GLU 56 - QG2 ILE 23 poor 9 71 - 13 - 6719/3.2=2, 6719/2.1=1...(5) H ILE 67 - QG2 ILE 90 poor 9 90 - 10 - 6885=1 H SER 9 - QG2 ILE 23 lone 5 87 - 6 - H GLU 56 - QG2 ILE 90 lone 5 83 - 6 - H VAL 14 - QG2 ILE 90 lone 5 84 - 5 - H ASP 46 - QG2 ILE 23 lone 3 90 - 3 - H ASP 46 - QG2 ILE 90 lone 2 99 - 2 - Peak 760 from cnoeabs.peaks (4.25, 0.78, 17.00 ppm; 2.91 A): 3 out of 30 assignments used, quality = 0.97: * HA ILE 28 + QG2 ILE 28 OK 89 100 - 89 - 3.2=76, 749/3.2=8...(27) HA VAL 29 + QG2 ILE 28 OK 47 95 - 50 - 6367/4.1=7, 752/2.1=5...(21) HA ALA 24 + QG2 ILE 23 OK 41 91 - 45 - 8956/3.2=10, 3.0/6294=6...(17) HA ILE 28 - QG2 ILE 90 OK 31 100 - 32 - 749/3.2=4, 746=4...(10) HA VAL 102 - QG2 ILE 28 OK 16 99 - 17 - 752/2.1=2, 746=2...(7) HA ALA 24 - QG2 ILE 28 OK 16 100 - 16 - 752/2.1=2, 3.0/6294=2...(5) HA ILE 28 - QG2 ILE 23 OK 16 91 - 17 - 746=2, 6298/4.4=1...(4) HB THR 74 - QG2 ILE 28 OK 12 85 - 14 - 2.1/10929=2, 2343/3.2=2...(7) HA ALA 47 - QG2 ILE 28 OK 11 87 - 12 - 2.1/8303=2, 752/2.1=1, ~8305=1 HA LEU 109 - QG2 ILE 28 lone 10 99 - 10 - 3000=1, 752/2.1=1 HA VAL 29 - QG2 ILE 90 lone 9 94 - 9 - 3.0/766=2, ~6372=1 HA VAL 29 - QG2 ILE 23 lone 8 82 - 9 - 3.5/626=1, 3.0/766=1 HA LEU 109 - QG2 ILE 23 lone 7 89 - 8 - 3000/3.3=1 HA VAL 102 - QG2 ILE 23 lone 7 88 - 8 - 6298/4.4=2, ~8927=1 HA ALA 47 - QG2 ILE 23 lone 7 74 - 9 - ~8305=2, ~8303=1, 3.6/11154=1 HA VAL 102 - QG2 ILE 90 lone 4 98 - 4 - HA ALA 24 - QG2 ILE 90 lone 4 100 - 4 - HA SER 38 - QG2 ILE 28 lone 4 98 - 3 - HA ALA 47 - QG2 ILE 90 lone 3 86 - 4 - HA LEU 109 - QG2 ILE 90 lone 3 99 - 3 - HB THR 74 - QG2 ILE 23 lone 2 72 - 3 - HA ASN 87 - QG2 ILE 23 lone 2 67 - 3 - 3.6/10336=1 HA ASN 87 - QG2 ILE 28 lone 2 81 - 2 - HB THR 74 - QG2 ILE 90 lone 2 84 - 2 - HA SER 38 - QG2 ILE 23 lone 1 87 - 2 - HA3 GLY 106 - QG2 ILE 28 lone 1 94 - 1 - HA SER 38 - QG2 ILE 90 lone 1 97 - 1 - HA ASN 87 - QG2 ILE 90 lone 1 79 - 1 - HA3 GLY 106 - QG2 ILE 23 lone 1 81 - 1 - HA3 GLY 106 - QG2 ILE 90 lone 1 93 - 1 - Peak 761 from cnoeabs.peaks (1.62, 0.78, 17.00 ppm; 2.64 A): 2 out of 39 assignments used, quality = 1.00: * HB ILE 28 + QG2 ILE 28 OK 100 100 - 100 - 2.1=100 HB ILE 11 + QG2 ILE 28 OK 53 99 - 54 - 8761/3.2=7, 159=5...(27) HB ILE 28 - QG2 ILE 90 OK 35 100 - 35 - 754=5, 757/3.2=4...(7) HB ILE 11 - QG2 ILE 90 OK 26 98 - 27 - 8761/3.2=5, 159=3...(9) HG13 ILE 67 - QG2 ILE 28 OK 25 90 - 28 - 1.8/2122=3, ~755=2...(13) HB2 LEU 55 - QG2 ILE 23 OK 22 83 - 26 - ~617=2, 1665=1...(9) HB2 LEU 70 - QG2 ILE 28 OK 19 97 - 19 - 2205/4.1=1, 4.0/766=1...(5) HD2 LYS 58 - QG2 ILE 28 OK 16 100 - 16 - 769/3.2=1, 1.8/9552=1...(5) HB2 LEU 70 - QG2 ILE 90 OK 15 96 - 15 - 2208/3.2=1 HB2 LEU 55 - QG2 ILE 28 OK 14 96 - 15 - 1665=1 HB ILE 28 - QG2 ILE 23 OK 14 91 - 16 - 754=2 HB ILE 11 - QG2 ILE 23 OK 14 87 - 16 - 159/3.3=1, 159=1 HG13 ILE 67 - QG2 ILE 23 OK 14 76 - 18 - 1.8/2122=2, 3.0/2106=1...(4) HB2 ARG 66 - QG2 ILE 28 OK 13 75 - 17 - 2.9/11165=1, 1.8/623=1 HB2 GLN 50 - QG2 ILE 28 OK 10 100 - 10 - HB2 LEU 70 - QG2 ILE 23 poor 9 85 - 10 - ~8935=2 HB2 ARG 66 - QG2 ILE 23 poor 8 62 - 13 - 1.8/623=1 HB3 LYS 13 - QG2 ILE 28 lone 7 92 - 8 - HD3 LYS 31 - QG2 ILE 28 lone 7 100 - 7 - HD2 LYS 31 - QG2 ILE 28 lone 7 100 - 7 - HG13 ILE 67 - QG2 ILE 90 lone 6 88 - 7 - HB2 LEU 55 - QG2 ILE 90 lone 5 95 - 5 - HD2 LYS 31 - QG2 ILE 90 lone 5 100 - 5 - HD3 LYS 31 - QG2 ILE 90 lone 5 100 - 5 - HD2 LYS 58 - QG2 ILE 23 lone 4 91 - 4 - HD2 LYS 58 - QG2 ILE 90 lone 4 100 - 4 - HB2 ARG 66 - QG2 ILE 90 lone 4 74 - 5 - HB3 LYS 13 - QG2 ILE 23 lone 3 79 - 3 - 8941/4.4=1 HB2 ARG 44 - QG2 ILE 28 lone 2 100 - 2 - HB3 PRO 43 - QG2 ILE 28 lone 2 91 - 2 - HB2 GLN 50 - QG2 ILE 23 lone 2 90 - 2 - HD3 LYS 31 - QG2 ILE 23 lone 2 90 - 2 - HD2 LYS 31 - QG2 ILE 23 lone 2 90 - 2 - HB3 PRO 43 - QG2 ILE 23 lone 2 78 - 2 - HB2 GLN 50 - QG2 ILE 90 lone 2 99 - 2 - HB3 LYS 13 - QG2 ILE 90 lone 2 91 - 2 - HB3 PRO 43 - QG2 ILE 90 lone 1 90 - 1 - HB2 ARG 44 - QG2 ILE 23 lone 1 91 - 1 - HB2 ARG 44 - QG2 ILE 90 lone 1 100 - 1 - Peak 762 from cnoeabs.peaks (0.78, 0.78, 17.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 28 + QG2 ILE 28 OK 100 100 - 100 QG2 ILE 90 + QG2 ILE 90 OK 100 100 - 100 QG2 ILE 23 + QG2 ILE 23 OK 78 78 - 100 Peak 763 from cnoeabs.peaks (1.27, 0.78, 17.00 ppm; 2.87 A): 3 out of 24 assignments used, quality = 0.95: * HG12 ILE 28 + QG2 ILE 28 OK 88 100 - 88 - 3.2=73, 2.1/765=11...(23) HG12 ILE 28 + QG2 ILE 90 OK 41 100 - 41 - 770=6, 773/3.2=5...(12) HG12 ILE 67 + QG2 ILE 28 OK 32 90 - 36 - 2122=4, 755/2.1=4...(14) HD2 LYS 52 - QG2 ILE 28 OK 31 84 - 37 - 755/2.1=4, 779/3.2=3...(12) HG2 ARG 66 - QG2 ILE 28 OK 21 91 - 23 - 755/2.1=3, 11165=2...(9) HD2 LYS 52 - QG2 ILE 23 OK 19 71 - 26 - 3.4/8140=2, 2.9/1543=2...(5) HG2 LYS 58 - QG2 ILE 28 OK 18 99 - 18 - 755/2.1=2, 779/3.2=1...(6) HB2 LEU 83 - QG2 ILE 23 OK 16 61 - 27 - 3.1/10570=5, 3.1/10569=3...(9) HG12 ILE 67 - QG2 ILE 23 OK 16 76 - 20 - 2122=3, 2118/2.1=2...(8) HG12 ILE 28 - QG2 ILE 23 OK 13 91 - 14 - 770=2, 2.1/765=1, 1.8/778=1 HG2 ARG 66 - QG2 ILE 23 OK 11 78 - 15 - 11165=1, 2055/3.2=1 HB ILE 61 - QG2 ILE 28 lone 9 100 - 9 - 2.1/9616=1, 755/2.1=1 HG12 ILE 67 - QG2 ILE 90 lone 9 88 - 10 - 2122=1 HD2 LYS 52 - QG2 ILE 90 lone 6 83 - 7 - HB2 LYS 13 - QG2 ILE 28 lone 5 61 - 9 - HG2 ARG 66 - QG2 ILE 90 lone 4 90 - 5 - HB ILE 61 - QG2 ILE 23 lone 4 90 - 4 - HG2 LYS 58 - QG2 ILE 23 lone 4 87 - 4 - HG2 LYS 58 - QG2 ILE 90 lone 4 98 - 4 - HB2 LEU 83 - QG2 ILE 28 lone 3 73 - 5 - HB2 LEU 83 - QG2 ILE 90 lone 3 72 - 4 - HB ILE 61 - QG2 ILE 90 lone 2 100 - 2 - HB2 LYS 13 - QG2 ILE 90 lone 1 60 - 2 - HB2 LYS 13 - QG2 ILE 23 lone 1 50 - 2 - Peak 764 from cnoeabs.peaks (0.95, 0.78, 17.00 ppm; 2.67 A): 4 out of 21 assignments used, quality = 0.94: * HG13 ILE 28 + QG2 ILE 28 OK 79 100 - 79 - 3.2=59, 2.1/765=10...(16) HG13 ILE 28 + QG2 ILE 90 OK 35 100 - 35 - 778=5, 781/3.2=4...(8) HG3 LYS 52 + QG2 ILE 28 OK 34 97 - 36 - 756/2.1=4, 1543=3...(13) QG1 VAL 14 + QG2 ILE 23 OK 31 90 - 35 - 8814/3.2=8, ~8084=6...(10) HG3 LYS 52 - QG2 ILE 23 OK 23 85 - 28 - 1543=3, 2.9/8140=2...(7) QG1 VAL 76 - QG2 ILE 28 OK 18 98 - 18 - 10929=3, 8500/3.2=3...(7) QG1 VAL 14 - QG2 ILE 28 OK 16 100 - 16 - 3.2/10770=2, 756/2.1=2...(7) QG2 THR 74 - QG2 ILE 28 OK 15 99 - 15 - 8500/3.2=3, 10929=2...(4) QG1 VAL 25 - QG2 ILE 23 OK 14 78 - 19 - 8961/3.2=4, ~8155=2...(5) QG1 VAL 25 - QG2 ILE 28 OK 13 91 - 15 - 756/2.1=2, 4.1/10322=1...(4) HB2 LEU 15 - QG2 ILE 23 OK 12 90 - 13 - 4.0/10804=1, ~8926=1...(5) HG13 ILE 28 - QG2 ILE 23 OK 11 91 - 13 - 778=1, 2.1/765=1, 1.8/763=1 HG3 LYS 52 - QG2 ILE 90 lone 7 96 - 7 - HB2 LEU 15 - QG2 ILE 28 lone 7 100 - 7 - QG1 VAL 76 - QG2 ILE 23 lone 6 86 - 7 - 2.1/8141=2, 10929=1 QG1 VAL 25 - QG2 ILE 90 lone 6 90 - 6 - QG1 VAL 76 - QG2 ILE 90 lone 4 97 - 5 - QG1 VAL 14 - QG2 ILE 90 lone 4 99 - 4 - QG2 THR 74 - QG2 ILE 23 lone 3 89 - 3 - QG2 THR 74 - QG2 ILE 90 lone 2 99 - 2 - HB2 LEU 15 - QG2 ILE 90 lone 2 100 - 2 - Peak 765 from cnoeabs.peaks (0.68, 0.78, 17.00 ppm; 2.40 A): 5 out of 9 assignments used, quality = 0.94: * QD1 ILE 28 + QG2 ILE 28 OK 68 100 - 68 - 3.2=41, 757/2.1=9...(13) QD1 ILE 90 + QG2 ILE 90 OK 44 88 - 50 - 3.2=42, 2.1/3554=3, 3570/4.0=2 QG2 VAL 21 + QG2 ILE 28 OK 32 97 - 34 - 11149=6, 757/2.1=5...(14) QD1 ILE 90 + QG2 ILE 28 OK 29 90 - 32 - 757/2.1=4, 3573=4...(10) QD1 ILE 28 + QG2 ILE 90 OK 25 100 - 25 - 786=4, 2.1/770=2...(8) QG2 VAL 21 - QG2 ILE 90 lone 9 96 - 9 - 11149=2, 2.1/8141=1 QD1 ILE 28 - QG2 ILE 23 lone 8 91 - 9 - 786=1 QD1 ILE 90 - QG2 ILE 23 lone 5 76 - 7 - QG2 VAL 21 - QG2 ILE 23 lone 4 85 - 5 - 11149=1, 2.1/8141=1 Peak 766 from cnoeabs.peaks (8.20, 0.78, 17.00 ppm; 3.07 A): 3 out of 15 assignments used, quality = 0.91: * H VAL 29 + QG2 ILE 28 OK 74 100 - 74 - 4.1=41, 6372/3.2=12...(14) H PHE 10 + QG2 ILE 28 OK 51 91 - 56 - 8043/3.2=9, 758/2.1=6...(22) H LEU 70 + QG2 ILE 28 OK 30 91 - 34 - 758/2.1=4, 6944=3...(10) H VAL 29 - QG2 ILE 90 OK 18 100 - 19 - 6372/3.2=4, 6369=3...(5) H LEU 70 - QG2 ILE 90 OK 16 90 - 17 - 6944=2, 6943/2.1=2...(5) H PHE 10 - QG2 ILE 90 OK 14 90 - 16 - 8043/3.2=3, ~8717=1, 8709=1 H VAL 29 - QG2 ILE 23 OK 12 91 - 13 - 6369=2, 8908/3.3=1 H LEU 70 - QG2 ILE 23 OK 10 78 - 13 - 8908/3.3=1, 6944=1, 6952/4.4=1 H PHE 10 - QG2 ILE 23 lone 6 78 - 8 - H PHE 79 - QG2 ILE 28 lone 5 68 - 7 - HE3 TRP 42 - QG2 ILE 28 lone 3 75 - 4 - H PHE 79 - QG2 ILE 90 lone 2 66 - 2 - H PHE 79 - QG2 ILE 23 lone 2 56 - 3 - HE3 TRP 42 - QG2 ILE 23 lone 1 62 - 2 - 4.7/8911=1 HE3 TRP 42 - QG2 ILE 90 lone 1 74 - 2 - Peak 767 from cnoeabs.peaks (8.52, 1.27, 27.47 ppm; 3.42 A): 3 out of 6 assignments used, quality = 0.94: * H ILE 28 + HG12 ILE 28 OK 82 100 - 82 - 4.8=35, 6363/2.1=17...(18) H SER 9 + HG12 ILE 28 OK 54 98 - 55 - 775/1.8=8, 751/3.0=7...(19) H ILE 67 + HG12 ILE 28 OK 34 91 - 37 - 6883=5, 775/1.8=4...(13) H VAL 14 - HG12 ILE 28 OK 24 85 - 28 - 775/1.8=4, 751/3.0=3...(11) H GLU 56 - HG12 ILE 28 OK 13 84 - 16 - 775/1.8=2, 751/3.0=2...(4) H ASP 46 - HG12 ILE 28 OK 11 100 - 10 - 751/3.0=2, 775/1.8=1...(4) Peak 768 from cnoeabs.peaks (4.25, 1.27, 27.47 ppm; 3.63 A): 2 out of 10 assignments used, quality = 0.99: * HA ILE 28 + HG12 ILE 28 OK 97 100 - 97 - 3.9=81, 749/2.1=16...(27) HA VAL 29 + HG12 ILE 28 OK 61 95 - 64 - 3.0/6370=11, ~6372=9...(19) HA ALA 24 - HG12 ILE 28 OK 20 100 - 20 - 776/1.8=3, 752/3.0=2...(6) HA VAL 102 - HG12 ILE 28 OK 19 99 - 19 - 776/1.8=3, 749/2.1=3...(7) HB THR 74 - HG12 ILE 28 OK 18 85 - 21 - ~8500=4, 2343/1.8=3...(9) HA ALA 47 - HG12 ILE 28 OK 14 87 - 16 - 2.1/8305=3, 776/1.8=2...(6) HA LEU 109 - HG12 ILE 28 lone 10 99 - 9 - 776/1.8=1, 752/3.0=1...(4) HA SER 38 - HG12 ILE 28 lone 5 98 - 5 - HA ASN 87 - HG12 ILE 28 lone 2 81 - 2 - HA3 GLY 106 - HG12 ILE 28 lone 2 94 - 2 - Peak 769 from cnoeabs.peaks (1.62, 1.27, 27.47 ppm; 3.16 A): 2 out of 13 assignments used, quality = 1.00: * HB ILE 28 + HG12 ILE 28 OK 100 100 - 100 - 3.0=100 HB ILE 11 + HG12 ILE 28 OK 72 99 - 73 - 8761/2.1=14, 2.1/8053=13...(29) HG13 ILE 67 - HG12 ILE 28 OK 34 90 - 38 - 2.1/11166=4, 777/1.8=3...(17) HD2 LYS 58 - HG12 ILE 28 OK 26 100 - 25 - 1.8/1819=2, 777/1.8=2...(10) HB2 LEU 70 - HG12 ILE 28 OK 24 97 - 25 - 4.0/774=3, 777/1.8=2...(8) HB2 LEU 55 - HG12 ILE 28 OK 20 96 - 20 - 777/1.8=2, 1.8/770=2...(6) HB2 ARG 66 - HG12 ILE 28 OK 18 75 - 25 - 4.7/767=2, 777/1.8=2...(11) HB2 GLN 50 - HG12 ILE 28 OK 11 100 - 11 - ~8551=1 HB3 LYS 13 - HG12 ILE 28 OK 11 92 - 12 - 4.6/767=1, 777/1.8=1 HD3 LYS 31 - HG12 ILE 28 lone 9 100 - 9 - HD2 LYS 31 - HG12 ILE 28 lone 9 100 - 9 - HB2 ARG 44 - HG12 ILE 28 lone 3 100 - 3 - HB3 PRO 43 - HG12 ILE 28 lone 3 91 - 3 - Peak 770 from cnoeabs.peaks (0.78, 1.27, 27.47 ppm; 2.87 A): 3 out of 12 assignments used, quality = 0.97: * QG2 ILE 28 + HG12 ILE 28 OK 88 100 - 88 - 3.2=72, 765/2.1=11...(23) QD1 ILE 11 + HG12 ILE 28 OK 61 96 - 63 - 2.9/8053=9, 2.1/10288=8...(26) QG2 ILE 90 + HG12 ILE 28 OK 41 100 - 42 - 763=6, 3.2/773=5...(12) HG2 LYS 52 - HG12 ILE 28 OK 38 99 - 39 - 1.8/772=6, 1533/1.8=4...(18) QD1 ILE 67 - HG12 ILE 28 OK 31 93 - 33 - 11166=5, 778/1.8=3...(15) QD2 LEU 36 - HG12 ILE 28 OK 22 99 - 22 - 8247/1.8=4, ~9170=2...(4) QG1 VAL 29 - HG12 ILE 28 OK 21 77 - 27 - 4.0/6370=5, 3.2/768=4...(12) HB3 LEU 55 - HG12 ILE 28 OK 16 98 - 17 - 1.8/769=2, 778/1.8=2...(4) QG2 VAL 69 - HG12 ILE 28 OK 14 100 - 14 - 4.2/774=2, 778/1.8=1, 786/2.1=1 QG2 ILE 23 - HG12 ILE 28 OK 13 91 - 14 - 763=2, 765/2.1=1, 764/1.8=1 QD1 ILE 23 - HG12 ILE 28 OK 11 81 - 14 - QD2 LEU 109 - HG12 ILE 28 lone 5 81 - 6 - 3028/3.9=1 Peak 771 from cnoeabs.peaks (1.27, 1.27, 27.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 28 + HG12 ILE 28 OK 100 100 - 100 Peak 772 from cnoeabs.peaks (0.95, 1.27, 27.47 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HG13 ILE 28 + HG12 ILE 28 OK 100 100 - 100 - 1.8=100 HG3 LYS 52 - HG12 ILE 28 OK 29 97 - 30 - 788/2.1=3, 1.8/770=3...(11) QG1 VAL 76 - HG12 ILE 28 OK 12 98 - 13 - 8500/2.1=4, 10929/3.2=1 QG1 VAL 14 - HG12 ILE 28 OK 12 100 - 12 - 788/2.1=1, 756/3.0=1...(4) QG2 THR 74 - HG12 ILE 28 OK 11 99 - 11 - 8500/2.1=3, 756/3.0=1...(4) QG1 VAL 25 - HG12 ILE 28 OK 10 91 - 11 - 4.1/9021=2, 788/2.1=1, 756/3.0=1 HB2 LEU 15 - HG12 ILE 28 lone 5 100 - 5 - Peak 773 from cnoeabs.peaks (0.68, 1.27, 27.47 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 28 + HG12 ILE 28 OK 100 100 - 100 - 2.1=100 QG2 VAL 21 - HG12 ILE 28 OK 44 97 - 45 - 8121/1.8=10, 757/3.0=5...(16) QD1 ILE 90 - HG12 ILE 28 OK 43 90 - 48 - 781/1.8=7, 787=6...(16) Peak 774 from cnoeabs.peaks (8.20, 1.27, 27.47 ppm; 4.18 A): 2 out of 5 assignments used, quality = 0.96: * H VAL 29 + HG12 ILE 28 OK 85 100 - 85 - 6372/2.1=25, 6370=22...(20) H PHE 10 + HG12 ILE 28 OK 75 91 - 82 - 8043/2.1=21, 782/1.8=14...(23) H LEU 70 - HG12 ILE 28 OK 41 91 - 46 - 782/1.8=7, 758/3.0=6...(16) H PHE 79 - HG12 ILE 28 lone 7 68 - 10 - 782/1.8=2, 4.1/9050=1 HE3 TRP 42 - HG12 ILE 28 lone 5 75 - 6 - Peak 775 from cnoeabs.peaks (8.52, 0.95, 27.47 ppm; 3.63 A): 3 out of 6 assignments used, quality = 0.95: * H ILE 28 + HG13 ILE 28 OK 85 100 - 85 - 4.8=42, 6363/2.1=19...(16) H SER 9 + HG13 ILE 28 OK 56 98 - 57 - 767/1.8=10, 751/3.0=8...(17) H VAL 14 + HG13 ILE 28 OK 28 85 - 33 - 767/1.8=4, 6141=4...(14) H ILE 67 - HG13 ILE 28 OK 28 91 - 31 - 767/1.8=6, 751/3.0=4...(11) H GLU 56 - HG13 ILE 28 OK 14 84 - 16 - 767/1.8=2, 751/3.0=2...(7) H ASP 46 - HG13 ILE 28 lone 10 100 - 9 - 767/1.8=2, 751/3.0=2...(4) Peak 776 from cnoeabs.peaks (4.25, 0.95, 27.47 ppm; 3.61 A): 2 out of 10 assignments used, quality = 0.98: * HA ILE 28 + HG13 ILE 28 OK 96 100 - 96 - 3.9=79, 749/2.1=16...(25) HA VAL 29 + HG13 ILE 28 OK 58 95 - 62 - 3.0/6371=11, 768/1.8=9...(17) HB THR 74 - HG13 ILE 28 OK 21 85 - 25 - 2343=4, ~8500=4...(11) HA ALA 24 - HG13 ILE 28 OK 20 100 - 20 - 768/1.8=3, 752/3.0=2...(7) HA VAL 102 - HG13 ILE 28 OK 18 99 - 18 - 768/1.8=3, 749/2.1=3...(7) HA ALA 47 - HG13 ILE 28 OK 12 87 - 14 - ~8305=3, 768/1.8=2...(6) HA LEU 109 - HG13 ILE 28 lone 9 99 - 9 - 768/1.8=1, 752/3.0=1...(4) HA SER 38 - HG13 ILE 28 lone 4 98 - 4 - HA ASN 87 - HG13 ILE 28 lone 2 81 - 2 - HA3 GLY 106 - HG13 ILE 28 lone 1 94 - 2 - Peak 777 from cnoeabs.peaks (1.62, 0.95, 27.47 ppm; 3.35 A): 2 out of 13 assignments used, quality = 1.00: * HB ILE 28 + HG13 ILE 28 OK 100 100 - 100 - 3.0=100 HB ILE 11 + HG13 ILE 28 OK 73 99 - 74 - 8761/2.1=15, ~8762=11...(31) HG13 ILE 67 - HG13 ILE 28 OK 37 90 - 42 - 1.8/779=6, 769/1.8=4...(20) HB2 LEU 70 - HG13 ILE 28 OK 24 97 - 25 - 4.0/782=3, 769/1.8=3...(8) HD2 LYS 58 - HG13 ILE 28 OK 24 100 - 23 - 769/1.8=3, 3.0/779=2...(8) HB2 LEU 55 - HG13 ILE 28 OK 21 96 - 22 - 769/1.8=2, 1.8/778=2...(8) HB2 ARG 66 - HG13 ILE 28 OK 19 75 - 25 - 2.9/779=2, 769/1.8=2...(6) HB3 LYS 13 - HG13 ILE 28 OK 12 92 - 12 - 4.6/6141=2, 4.0/8805=1 HB2 GLN 50 - HG13 ILE 28 OK 10 100 - 10 - ~8551=1, 769/1.8=1, 785/2.1=1 HD3 LYS 31 - HG13 ILE 28 lone 9 100 - 9 - 769/1.8=1 HD2 LYS 31 - HG13 ILE 28 lone 9 100 - 9 - 769/1.8=1 HB2 ARG 44 - HG13 ILE 28 lone 3 100 - 3 - HB3 PRO 43 - HG13 ILE 28 lone 3 91 - 3 - Peak 778 from cnoeabs.peaks (0.78, 0.95, 27.47 ppm; 2.89 A): 3 out of 12 assignments used, quality = 0.97: * QG2 ILE 28 + HG13 ILE 28 OK 88 100 - 88 - 3.2=74, 765/2.1=11...(22) QD1 ILE 11 + HG13 ILE 28 OK 57 96 - 60 - ~8763=6, ~8764=6...(25) HG2 LYS 52 + HG13 ILE 28 OK 42 99 - 43 - 1533=6, 2.9/779=4...(17) QG2 ILE 90 - HG13 ILE 28 OK 41 100 - 41 - 764=5, 3.2/781=4...(12) QD1 ILE 67 - HG13 ILE 28 OK 29 93 - 31 - 11166/1.8=5, 2.1/779=4...(13) QD2 LEU 36 - HG13 ILE 28 OK 24 99 - 24 - 8247=5, 2.1/9170=2...(7) QG1 VAL 29 - HG13 ILE 28 OK 19 77 - 25 - 4.0/6371=5, 3.2/776=4...(10) HB3 LEU 55 - HG13 ILE 28 OK 16 98 - 17 - 1.8/777=2, 770/1.8=2...(5) QG2 VAL 69 - HG13 ILE 28 OK 14 100 - 14 - 4.2/782=2, 770/1.8=1, 786/2.1=1 QG2 ILE 23 - HG13 ILE 28 OK 13 91 - 14 - 764=2, 765/2.1=1, 763/1.8=1 QD1 ILE 23 - HG13 ILE 28 OK 11 81 - 13 - 770/1.8=1 QD2 LEU 109 - HG13 ILE 28 lone 4 81 - 5 - 3028/3.9=1 Peak 779 from cnoeabs.peaks (1.27, 0.95, 27.47 ppm; 2.56 A): 1 out of 8 assignments used, quality = 1.00: * HG12 ILE 28 + HG13 ILE 28 OK 100 100 - 100 - 1.8=100 HD2 LYS 52 - HG13 ILE 28 OK 26 84 - 31 - 787/2.1=3, 1.8/1566=2...(11) HG12 ILE 67 - HG13 ILE 28 OK 23 90 - 26 - 787/2.1=3, 755/3.0=2...(11) HG2 ARG 66 - HG13 ILE 28 OK 13 91 - 15 - 787/2.1=2, 755/3.0=2 HG2 LYS 58 - HG13 ILE 28 OK 12 99 - 12 - 755/3.0=1, 787/2.1=1, 3.0/777=1 HB ILE 61 - HG13 ILE 28 lone 5 100 - 5 - HB2 LYS 13 - HG13 ILE 28 lone 4 61 - 6 - 4.6/6141=1 HB2 LEU 83 - HG13 ILE 28 lone 2 73 - 2 - Peak 780 from cnoeabs.peaks (0.95, 0.95, 27.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 28 + HG13 ILE 28 OK 100 100 - 100 Peak 781 from cnoeabs.peaks (0.68, 0.95, 27.47 ppm; 3.02 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 28 + HG13 ILE 28 OK 100 100 - 100 - 2.1=100 QG2 VAL 21 + HG13 ILE 28 OK 53 97 - 55 - 8121=15, 773/1.8=8...(17) QD1 ILE 90 - HG13 ILE 28 OK 44 90 - 49 - 773/1.8=8, 788=6...(17) Peak 782 from cnoeabs.peaks (8.20, 0.95, 27.47 ppm; 4.22 A): 2 out of 5 assignments used, quality = 0.96: * H VAL 29 + HG13 ILE 28 OK 83 100 - 83 - 6372/2.1=26, 6371=22...(18) H PHE 10 + HG13 ILE 28 OK 77 91 - 85 - 8043/2.1=21, 8707=15...(24) H LEU 70 - HG13 ILE 28 OK 39 91 - 43 - 774/1.8=8, 758/3.0=6...(12) H PHE 79 - HG13 ILE 28 OK 11 68 - 16 - 4.6/9990=2, 4.6/9991=2...(6) HE3 TRP 42 - HG13 ILE 28 lone 5 75 - 6 - Peak 783 from cnoeabs.peaks (8.52, 0.68, 12.63 ppm; 3.50 A): 3 out of 12 assignments used, quality = 0.94: * H ILE 28 + QD1 ILE 28 OK 82 100 - 82 - 5.0=34, 6361/2.1=15...(21) H SER 9 + QD1 ILE 28 OK 58 98 - 59 - 2.9/8173=9, 4.6/8043=9...(19) H ILE 28 + QD1 ILE 90 OK 28 64 - 43 - 6363=12, 3.0/749=6...(11) H ILE 67 - QD1 ILE 28 OK 26 91 - 29 - 767/2.1=5, 775/2.1=4...(9) H VAL 14 - QD1 ILE 28 OK 23 85 - 27 - 775/2.1=4, 767/2.1=4...(11) H GLU 56 - QD1 ILE 28 OK 12 84 - 14 - 767/2.1=2, 775/2.1=2...(4) H ASP 46 - QD1 ILE 28 lone 10 100 - 10 - 767/2.1=2, 751/3.2=1, 775/2.1=1 H SER 9 - QD1 ILE 90 poor 9 60 - 16 - 4.6/8043=3, 2.9/8706=2 H ILE 67 - QD1 ILE 90 lone 4 53 - 8 - H VAL 14 - QD1 ILE 90 lone 3 48 - 6 - H GLU 56 - QD1 ILE 90 lone 2 47 - 4 - H ASP 46 - QD1 ILE 90 lone 2 64 - 3 - Peak 784 from cnoeabs.peaks (4.25, 0.68, 12.63 ppm; 3.46 A): 2 out of 20 assignments used, quality = 0.96: * HA ILE 28 + QD1 ILE 28 OK 91 100 - 91 - 4.1=60, 3.0/757=15...(24) HA VAL 29 + QD1 ILE 28 OK 59 95 - 62 - 3.0/6372=16, 768/2.1=8...(21) HA ILE 28 - QD1 ILE 90 OK 33 64 - 51 - 749=11, 3.0/757=7...(12) HA VAL 102 - QD1 ILE 28 OK 19 99 - 19 - 749=4, 768/2.1=2...(7) HA ALA 24 - QD1 ILE 28 OK 18 100 - 18 - 776/2.1=3, 768/2.1=2...(6) HB THR 74 - QD1 ILE 28 OK 17 85 - 20 - 2.1/8500=6, 2343/2.1=3...(6) HA ALA 47 - QD1 ILE 28 OK 14 87 - 16 - 2.1/8552=3, ~8305=2...(6) HA VAL 29 - QD1 ILE 90 poor 10 56 - 17 - 3.0/6372=6 HA LEU 109 - QD1 ILE 28 lone 9 99 - 9 - 768/2.1=1, 776/2.1=1...(4) HA SER 38 - QD1 ILE 28 lone 5 98 - 5 - HA VAL 102 - QD1 ILE 90 lone 5 61 - 7 - 749=1 HA ALA 47 - QD1 ILE 90 lone 3 49 - 6 - HA ALA 24 - QD1 ILE 90 lone 3 64 - 5 - HA LEU 109 - QD1 ILE 90 lone 2 62 - 3 - HB THR 74 - QD1 ILE 90 lone 2 48 - 4 - HA ASN 87 - QD1 ILE 28 lone 2 81 - 2 - HA3 GLY 106 - QD1 ILE 28 lone 2 94 - 2 - HA SER 38 - QD1 ILE 90 lone 1 60 - 2 - HA ASN 87 - QD1 ILE 90 lone 0 45 - 1 - HA3 GLY 106 - QD1 ILE 90 lone 0 56 - 1 - Peak 785 from cnoeabs.peaks (1.62, 0.68, 12.63 ppm; 2.88 A): 2 out of 26 assignments used, quality = 0.96: * HB ILE 28 + QD1 ILE 28 OK 88 100 - 88 - 3.2=71, 2.1/765=11...(24) HB ILE 11 + QD1 ILE 28 OK 66 99 - 67 - 2.1/8762=16, 8761=13...(20) HB ILE 28 - QD1 ILE 90 OK 31 64 - 49 - 757=10, 3.0/773=5...(13) HG13 ILE 67 - QD1 ILE 28 OK 27 90 - 30 - 1.8/787=4, 769/2.1=3...(12) HB ILE 11 - QD1 ILE 90 OK 25 61 - 41 - 2.1/8762=9, 8761=8...(10) HB2 LEU 70 - QD1 ILE 28 OK 21 97 - 22 - 2.9/10329=3, 769/2.1=2...(5) HD2 LYS 58 - QD1 ILE 28 OK 16 100 - 16 - 769/2.1=2, 777/2.1=2...(4) HB2 LEU 55 - QD1 ILE 28 OK 15 96 - 15 - 769/2.1=2, 777/2.1=2...(4) HB2 ARG 66 - QD1 ILE 28 OK 13 75 - 17 - 2.9/787=2, 769/2.1=1...(4) HB2 LEU 70 - QD1 ILE 90 OK 10 59 - 17 - 2208/2.1=2, 2.9/10329=1...(4) HB2 GLN 50 - QD1 ILE 28 lone 10 100 - 10 - 1.8/8551=2 HB3 LYS 13 - QD1 ILE 28 lone 7 92 - 8 - HD3 LYS 31 - QD1 ILE 28 lone 7 100 - 7 - HD2 LYS 31 - QD1 ILE 28 lone 7 100 - 7 - HG13 ILE 67 - QD1 ILE 90 lone 4 52 - 8 - HD2 LYS 31 - QD1 ILE 90 lone 3 64 - 5 - HD3 LYS 31 - QD1 ILE 90 lone 3 64 - 5 - HB2 LEU 55 - QD1 ILE 90 lone 3 57 - 5 - HD2 LYS 58 - QD1 ILE 90 lone 2 64 - 4 - HB2 ARG 44 - QD1 ILE 28 lone 2 100 - 2 - HB3 PRO 43 - QD1 ILE 28 lone 2 91 - 2 - HB2 ARG 66 - QD1 ILE 90 lone 2 41 - 5 - HB2 GLN 50 - QD1 ILE 90 lone 2 64 - 3 - HB3 LYS 13 - QD1 ILE 90 lone 1 54 - 2 - HB3 PRO 43 - QD1 ILE 90 lone 1 53 - 1 - HB2 ARG 44 - QD1 ILE 90 lone 1 64 - 1 - Peak 786 from cnoeabs.peaks (0.78, 0.68, 12.63 ppm; 2.40 A): 5 out of 24 assignments used, quality = 0.94: * QG2 ILE 28 + QD1 ILE 28 OK 68 100 - 68 - 3.2=41, 2.1/757=9...(16) QD1 ILE 11 + QD1 ILE 28 OK 47 96 - 49 - 2.9/8762=8, 2.1/8763=8...(15) QG2 ILE 90 + QD1 ILE 90 OK 32 64 - 50 - 3.2=42, 3554/2.1=3...(5) QG2 ILE 90 + QD1 ILE 28 OK 27 100 - 27 - 765=6, 770/2.1=2...(9) HG2 LYS 52 + QD1 ILE 28 OK 26 99 - 26 - 1.8/788=3, 1533/2.1=3...(8) QG2 ILE 28 - QD1 ILE 90 OK 22 64 - 34 - 765=6, 2.1/757=4...(10) QD1 ILE 67 - QD1 ILE 28 OK 19 93 - 20 - 11166/2.1=3, 2.1/787=2...(6) QD1 ILE 11 - QD1 ILE 90 OK 16 57 - 27 - 2.1/8763=5, 2.1/8764=5...(4) QG1 VAL 29 - QD1 ILE 28 OK 15 77 - 20 - 4.0/6372=5, 3.2/784=2...(8) QD2 LEU 36 - QD1 ILE 28 OK 13 99 - 13 - 8247/2.1=3, 770/2.1=1 QG2 VAL 69 - QD1 ILE 28 OK 10 100 - 11 - 4.2/790=1 HB3 LEU 55 - QD1 ILE 28 poor 10 98 - 10 - QG2 ILE 23 - QD1 ILE 28 lone 8 91 - 9 - 765=2 QD1 ILE 23 - QD1 ILE 28 lone 7 81 - 9 - QG2 VAL 69 - QD1 ILE 90 lone 6 64 - 9 - QD2 LEU 36 - QD1 ILE 90 lone 6 62 - 9 - QG2 ILE 23 - QD1 ILE 90 lone 4 53 - 7 - 2564=1 QD1 ILE 67 - QD1 ILE 90 lone 3 55 - 6 - QD1 ILE 23 - QD1 ILE 90 lone 3 45 - 7 - HG2 LYS 52 - QD1 ILE 90 lone 3 61 - 5 - QD2 LEU 109 - QD1 ILE 28 lone 3 81 - 3 - QG1 VAL 29 - QD1 ILE 90 lone 3 42 - 6 - 4.0/6372=2 HB3 LEU 55 - QD1 ILE 90 lone 2 60 - 3 - QD2 LEU 109 - QD1 ILE 90 lone 1 45 - 2 - Peak 787 from cnoeabs.peaks (1.27, 0.68, 12.63 ppm; 2.78 A): 1 out of 16 assignments used, quality = 1.00: * HG12 ILE 28 + QD1 ILE 28 OK 100 100 - 100 - 2.1=100 HG12 ILE 28 - QD1 ILE 90 OK 30 64 - 47 - 773=10, 1.8/781=6...(13) HD2 LYS 52 - QD1 ILE 28 OK 29 84 - 34 - 779/2.1=4, 2.9/788=3...(11) HG12 ILE 67 - QD1 ILE 28 OK 27 90 - 30 - 779/2.1=4, 755/3.2=3...(12) HG2 ARG 66 - QD1 ILE 28 OK 16 91 - 17 - 779/2.1=2, 755/3.2=2...(4) HG2 LYS 58 - QD1 ILE 28 OK 14 99 - 14 - 779/2.1=2, 755/3.2=2 HB ILE 61 - QD1 ILE 28 lone 6 100 - 6 - HG12 ILE 67 - QD1 ILE 90 lone 4 52 - 8 - HB2 LYS 13 - QD1 ILE 28 lone 4 61 - 7 - HD2 LYS 52 - QD1 ILE 90 lone 3 47 - 6 - HG2 ARG 66 - QD1 ILE 90 lone 2 53 - 4 - HB2 LEU 83 - QD1 ILE 28 lone 2 73 - 3 - HG2 LYS 58 - QD1 ILE 90 lone 2 61 - 3 - HB2 LEU 83 - QD1 ILE 90 lone 1 40 - 3 - HB ILE 61 - QD1 ILE 90 lone 1 64 - 1 - HB2 LYS 13 - QD1 ILE 90 lone 0 32 - 1 - Peak 788 from cnoeabs.peaks (0.95, 0.68, 12.63 ppm; 2.77 A): 1 out of 14 assignments used, quality = 1.00: * HG13 ILE 28 + QD1 ILE 28 OK 100 100 - 100 - 2.1=100 HG3 LYS 52 - QD1 ILE 28 OK 34 97 - 35 - 772/2.1=5, 756/3.2=3...(15) HG13 ILE 28 - QD1 ILE 90 OK 28 64 - 44 - 781=9, 1.8/773=7...(12) QG1 VAL 76 - QD1 ILE 28 OK 18 98 - 19 - 8500=7, 772/2.1=2...(5) QG2 THR 74 - QD1 ILE 28 OK 17 99 - 17 - 8500=6, 772/2.1=2...(6) QG1 VAL 14 - QD1 ILE 28 OK 15 100 - 15 - 772/2.1=2, 756/3.2=2...(4) QG1 VAL 25 - QD1 ILE 28 OK 13 91 - 14 - 4.1/8182=3, 772/2.1=2...(4) HB2 LEU 15 - QD1 ILE 28 lone 6 100 - 6 - HG3 LYS 52 - QD1 ILE 90 lone 4 59 - 6 - QG1 VAL 25 - QD1 ILE 90 lone 3 53 - 6 - QG1 VAL 76 - QD1 ILE 90 lone 2 60 - 4 - QG1 VAL 14 - QD1 ILE 90 lone 2 63 - 3 - QG2 THR 74 - QD1 ILE 90 lone 1 62 - 2 - HB2 LEU 15 - QD1 ILE 90 lone 1 64 - 1 - Peak 789 from cnoeabs.peaks (0.68, 0.68, 12.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 28 + QD1 ILE 28 OK 100 100 - 100 QD1 ILE 90 + QD1 ILE 90 OK 52 52 - 100 Peak 790 from cnoeabs.peaks (8.20, 0.68, 12.63 ppm; 3.74 A): 3 out of 10 assignments used, quality = 0.96: * H VAL 29 + QD1 ILE 28 OK 79 100 - 80 - 6372=29, 6371/2.1=14...(21) H PHE 10 + QD1 ILE 28 OK 71 91 - 78 - 8043=21, 782/2.1=10...(22) H LEU 70 + QD1 ILE 28 OK 36 91 - 40 - 774/2.1=6, 782/2.1=5...(15) H VAL 29 - QD1 ILE 90 OK 25 64 - 39 - 6372=11, 3.6/749=6...(13) H PHE 10 - QD1 ILE 90 OK 15 53 - 28 - 8043=8, 3.0/8717=4...(7) H LEU 70 - QD1 ILE 90 OK 11 53 - 21 - 6948/2.1=2, 3.0/10329=2...(6) H PHE 79 - QD1 ILE 28 lone 6 68 - 8 - 782/2.1=1 HE3 TRP 42 - QD1 ILE 28 lone 4 75 - 5 - H PHE 79 - QD1 ILE 90 lone 2 36 - 4 - 6.5/10509=2 HE3 TRP 42 - QD1 ILE 90 lone 1 41 - 3 - Peak 791 from cnoeabs.peaks (8.20, 4.24, 60.60 ppm; 3.22 A): 1 out of 10 assignments used, quality = 1.00: * H VAL 29 + HA VAL 29 OK 100 100 - 100 - 3.0=100 H LEU 70 - HA VAL 29 OK 28 91 - 31 - 809/3.2=5, 797/3.0=5...(9) H PHE 10 - HA VAL 29 OK 24 91 - 27 - 803/3.2=5, 809/3.2=4...(8) H VAL 29 - HA VAL 102 OK 19 75 - 25 - 6373=5, 4.0/804=3...(9) H LEU 70 - HA VAL 102 poor 7 63 - 11 - 6953/3.0=3, 10479/3.5=2 H PHE 10 - HA VAL 102 lone 4 63 - 6 - HE3 TRP 42 - HA VAL 29 lone 2 75 - 3 - H PHE 79 - HA VAL 29 lone 2 68 - 3 - H PHE 79 - HA VAL 102 lone 1 44 - 2 - HE3 TRP 42 - HA VAL 102 lone 1 49 - 1 - Peak 792 from cnoeabs.peaks (4.24, 4.24, 60.60 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 29 + HA VAL 29 OK 100 100 - 100 HA VAL 102 + HA VAL 102 OK 74 74 - 100 Peak 793 from cnoeabs.peaks (1.81, 4.24, 60.60 ppm; 3.15 A): 1 out of 12 assignments used, quality = 1.00: * HB VAL 29 + HA VAL 29 OK 100 100 - 100 - 3.0=100 HB VAL 29 - HA VAL 102 OK 24 75 - 32 - 798=7, 2.1/804=6...(10) HB ILE 67 - HA VAL 29 OK 19 100 - 19 - 6374/3.0=6, ~9732=2...(6) HB VAL 76 - HA VAL 102 OK 11 48 - 24 - ~8505=6, ~10211=5...(9) HB3 GLU 110 - HA VAL 29 lone 8 96 - 8 - 805/3.2=1, 811/3.2=1 HB VAL 76 - HA VAL 29 lone 5 73 - 7 - ~6371=1 HB3 GLU 110 - HA VAL 102 lone 4 69 - 6 - HB ILE 67 - HA VAL 102 lone 4 75 - 5 - HB3 GLU 56 - HA VAL 29 lone 3 93 - 4 - 6374/3.0=1 HB3 GLN 86 - HA VAL 29 lone 3 94 - 3 - HB3 GLN 86 - HA VAL 102 lone 2 66 - 2 - HB3 GLU 56 - HA VAL 102 lone 1 65 - 1 - Peak 794 from cnoeabs.peaks (0.72, 4.24, 60.60 ppm; 2.55 A): 5 out of 10 assignments used, quality = 0.92: * QG2 VAL 29 + HA VAL 29 OK 71 100 - 71 - 3.2=50, 2.1/810=12...(14) QG1 VAL 29 + HA VAL 29 OK 57 82 - 70 - 3.2=50, 2.1/804=12...(12) QG2 VAL 29 + HA VAL 102 OK 19 75 - 25 - 804=6, 2.1/810=4...(7) QG1 VAL 29 + HA VAL 102 OK 12 55 - 22 - 810=5, 2.1/804=4...(7) QD2 LEU 109 + HA VAL 29 OK 11 79 - 13 - 3028=3, 2.1/3036=2...(4) QD2 LEU 109 - HA VAL 102 poor 5 52 - 10 - 3028=2, 2.1/3036=2...(4) QD1 ILE 23 - HA VAL 29 lone 5 79 - 6 - QG2 VAL 21 - HA VAL 29 lone 3 79 - 4 - 6372/3.0=2 QD1 ILE 23 - HA VAL 102 lone 2 52 - 3 - QG2 VAL 21 - HA VAL 102 lone 2 52 - 3 - Peak 795 from cnoeabs.peaks (0.75, 4.24, 60.60 ppm; 2.60 A): 4 out of 20 assignments used, quality = 0.94: * QG1 VAL 29 + HA VAL 29 OK 73 100 - 73 - 3.2=54, 2.1/804=13...(12) QG2 VAL 29 + HA VAL 29 OK 60 82 - 73 - 3.2=54, 2.1/810=12...(14) QG2 ILE 28 + HA VAL 29 OK 30 77 - 39 - 4.1/6373=5, 2.1/752=4...(19) QD1 ILE 11 + HA VAL 29 OK 26 97 - 27 - 2.1/10869=3, 6376/3.0=3...(13) QG1 VAL 29 - HA VAL 102 OK 19 75 - 26 - 810=6, 2.1/804=4...(8) QD2 LEU 109 - HA VAL 29 OK 15 100 - 15 - 3028=3, 2.1/3036=2...(5) QG2 VAL 29 - HA VAL 102 OK 13 55 - 24 - 804=6, 2.1/810=4...(7) QG2 VAL 69 - HA VAL 29 poor 9 82 - 12 - 2187/3.0=2, 8461/3.5=2 QD2 LEU 109 - HA VAL 102 poor 9 75 - 12 - 3028=3, 2.1/3036=2...(4) QD1 ILE 23 - HA VAL 29 lone 8 100 - 7 - 650/3.5=1 QD1 ILE 11 - HA VAL 102 lone 6 70 - 9 - 2.9/8061=1 QG2 ILE 28 - HA VAL 102 poor 6 51 - 11 - 2.1/752=1, 760=1...(4) QG2 ILE 90 - HA VAL 29 lone 4 79 - 6 - QD1 ILE 23 - HA VAL 102 lone 3 75 - 4 - HB3 LEU 55 - HA VAL 29 lone 3 95 - 3 - QG2 VAL 69 - HA VAL 102 lone 2 55 - 4 - QD2 LEU 36 - HA VAL 29 lone 1 61 - 2 - QG2 ILE 90 - HA VAL 102 lone 1 52 - 2 - HB3 LEU 55 - HA VAL 102 lone 1 67 - 1 - QD2 LEU 36 - HA VAL 102 lone 1 39 - 2 - Peak 796 from cnoeabs.peaks (8.94, 4.24, 60.60 ppm; 4.18 A): 1 out of 8 assignments used, quality = 1.00: * H GLY 30 + HA VAL 29 OK 100 100 - 100 - 3.5=100 H ILE 11 - HA VAL 29 OK 30 75 - 40 - 3.0/9071=7, 5.0/10869=6...(11) H ASN 71 - HA VAL 29 OK 30 100 - 30 - 6959/3.0=6, 2.9/2254=5...(7) H ALA 24 - HA VAL 102 OK 29 67 - 43 - 6298=8, 6299/3.2=7...(17) H GLY 30 - HA VAL 102 OK 22 75 - 29 - 4.2/804=5, 6380=5...(9) H ASN 71 - HA VAL 102 OK 21 75 - 27 - 2.9/2254=7, 6971/3.0=6...(7) H ALA 24 - HA VAL 29 OK 19 95 - 20 - 6298=3, 814/3.2=3...(6) H ILE 11 - HA VAL 102 poor 8 49 - 16 - 4.0/8061=3, 3.0/9071=2...(6) Peak 797 from cnoeabs.peaks (8.20, 1.81, 33.28 ppm; 3.16 A): 3 out of 5 assignments used, quality = 0.87: * H VAL 29 + HB VAL 29 OK 80 100 - 80 - 4.0=51, 803/2.1=20...(13) H LEU 70 + HB VAL 29 OK 22 91 - 24 - 809/2.1=6, 803/2.1=6...(7) H PHE 10 + HB VAL 29 OK 19 91 - 22 - 803/2.1=6, 809/2.1=5...(6) H PHE 79 - HB VAL 29 lone 2 68 - 3 - HE3 TRP 42 - HB VAL 29 lone 1 75 - 2 - Peak 798 from cnoeabs.peaks (4.24, 1.81, 33.28 ppm; 3.06 A): 1 out of 10 assignments used, quality = 1.00: * HA VAL 29 + HB VAL 29 OK 100 100 - 100 - 3.0=100 HA ILE 28 - HB VAL 29 OK 34 95 - 36 - 3.6/6374=13, 804/2.1=6...(9) HA VAL 102 - HB VAL 29 OK 29 100 - 30 - 793=6, 804/2.1=5...(10) HA LEU 109 - HB VAL 29 OK 11 85 - 13 - 810/2.1=3, 804/2.1=3...(4) HA ALA 24 - HB VAL 29 lone 8 94 - 9 - 651/4.5=1, 810/2.1=1, 804/2.1=1 HA ALA 47 - HB VAL 29 lone 7 100 - 7 - 810/2.1=2, 804/2.1=1, ~8303=1 HB THR 74 - HB VAL 29 lone 5 99 - 5 - HA SER 38 - HB VAL 29 lone 3 100 - 3 - HA3 GLY 106 - HB VAL 29 lone 2 100 - 2 - HA HIS 59 - HB VAL 29 lone 1 84 - 1 - Peak 799 from cnoeabs.peaks (1.81, 1.81, 33.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 29 + HB VAL 29 OK 100 100 - 100 Peak 800 from cnoeabs.peaks (0.72, 1.81, 33.28 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: * QG2 VAL 29 + HB VAL 29 OK 100 100 - 100 - 2.1=100 QG1 VAL 29 + HB VAL 29 OK 82 82 - 100 - 2.1=100 QD2 LEU 109 - HB VAL 29 lone 7 79 - 10 - ~11211=2, ~11210=1, 3028/3.0=1 QD1 ILE 23 - HB VAL 29 lone 3 79 - 3 - QG2 VAL 21 - HB VAL 29 lone 2 79 - 2 - Peak 801 from cnoeabs.peaks (0.75, 1.81, 33.28 ppm; 2.40 A): 2 out of 10 assignments used, quality = 1.00: * QG1 VAL 29 + HB VAL 29 OK 100 100 - 100 - 2.1=100 QG2 VAL 29 + HB VAL 29 OK 82 82 - 100 - 2.1=100 QD1 ILE 11 - HB VAL 29 OK 16 97 - 17 - ~9061=2, ~8196=2...(7) QG2 ILE 28 - HB VAL 29 OK 13 77 - 17 - 4.1/6374=6, 3.2/798=2...(4) QD2 LEU 109 - HB VAL 29 lone 10 100 - 10 - 3028/3.0=2, ~11211=2, ~11210=1 QG2 VAL 69 - HB VAL 29 lone 6 82 - 7 - 4.2/797=1 QD1 ILE 23 - HB VAL 29 lone 4 100 - 4 - QG2 ILE 90 - HB VAL 29 lone 2 79 - 3 - HB3 LEU 55 - HB VAL 29 lone 2 95 - 2 - QD2 LEU 36 - HB VAL 29 lone 1 61 - 1 - Peak 803 from cnoeabs.peaks (8.20, 0.72, 20.00 ppm; 3.08 A): 3 out of 5 assignments used, quality = 0.87: * H VAL 29 + QG2 VAL 29 OK 78 100 - 78 - 4.0=45, 6374/2.1=20...(14) H PHE 10 + QG2 VAL 29 OK 24 91 - 27 - 797/2.1=5, 4.6/8554=3...(9) H LEU 70 + QG2 VAL 29 OK 22 91 - 25 - 797/2.1=5, 791/3.2=3...(8) H PHE 79 - QG2 VAL 29 lone 2 68 - 3 - HE3 TRP 42 - QG2 VAL 29 lone 1 75 - 2 - Peak 804 from cnoeabs.peaks (4.24, 0.72, 20.00 ppm; 2.70 A): 4 out of 10 assignments used, quality = 0.90: * HA VAL 29 + QG2 VAL 29 OK 77 100 - 78 - 3.2=60, 3.0/803=11...(14) HA ILE 28 + QG2 VAL 29 OK 29 95 - 30 - 3.6/803=9, 3.0/8554=5...(7) HA VAL 102 + QG2 VAL 29 OK 25 100 - 26 - 794=5, 798/2.1=4...(8) HA LEU 109 + QG2 VAL 29 OK 12 85 - 14 - 3000/2.1=2, 3000=2...(6) HA ALA 24 - QG2 VAL 29 lone 7 94 - 7 - 651/4.2=1, 798/2.1=1 HA ALA 47 - QG2 VAL 29 lone 6 100 - 6 - HB THR 74 - QG2 VAL 29 lone 4 99 - 4 - 2.1/8500=1 HA SER 38 - QG2 VAL 29 lone 2 100 - 2 - HA3 GLY 106 - QG2 VAL 29 lone 2 100 - 2 - HA HIS 59 - QG2 VAL 29 lone 0 84 - 0 - Peak 805 from cnoeabs.peaks (1.81, 0.72, 20.00 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 29 + QG2 VAL 29 OK 100 100 - 100 - 2.1=100 HB ILE 67 - QG2 VAL 29 lone 7 100 - 7 - 6374/4.0=2, 793/3.2=1 HB3 GLU 110 - QG2 VAL 29 lone 6 96 - 6 - HB3 GLU 56 - QG2 VAL 29 lone 2 93 - 2 - HB VAL 76 - QG2 VAL 29 lone 2 73 - 3 - 2.1/8500=1 HB3 GLN 86 - QG2 VAL 29 lone 2 94 - 2 - Peak 806 from cnoeabs.peaks (0.72, 0.72, 20.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 29 + QG2 VAL 29 OK 100 100 - 100 Peak 807 from cnoeabs.peaks (0.75, 0.72, 20.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.82: QG2 VAL 29 + QG2 VAL 29 OK 82 82 - 100 Reference assignment not found: QG1 VAL 29 - QG2 VAL 29 Peak 809 from cnoeabs.peaks (8.20, 0.75, 20.64 ppm; 3.40 A): 3 out of 5 assignments used, quality = 0.93: * H VAL 29 + QG1 VAL 29 OK 87 100 - 87 - 4.0=60, 6374/2.1=24...(17) H LEU 70 + QG1 VAL 29 OK 31 91 - 34 - 797/2.1=6, 3.0/8189=5...(11) H PHE 10 + QG1 VAL 29 OK 27 91 - 30 - 797/2.1=6, 791/3.2=3...(8) H PHE 79 - QG1 VAL 29 lone 2 68 - 4 - HE3 TRP 42 - QG1 VAL 29 lone 2 75 - 2 - Peak 810 from cnoeabs.peaks (4.24, 0.75, 20.64 ppm; 2.73 A): 4 out of 10 assignments used, quality = 0.90: * HA VAL 29 + QG1 VAL 29 OK 79 100 - 79 - 3.2=62, 794/2.1=12...(12) HA ILE 28 + QG1 VAL 29 OK 28 95 - 30 - 3.6/809=8, 798/2.1=4...(9) HA VAL 102 + QG1 VAL 29 OK 25 100 - 25 - 798/2.1=4, 795=3...(9) HA LEU 109 + QG1 VAL 29 OK 15 85 - 18 - 3000=4, 4.0/11211=2...(6) HA ALA 47 - QG1 VAL 29 lone 8 100 - 8 - 2.1/8303=2, 3000=1 HA ALA 24 - QG1 VAL 29 lone 7 94 - 7 - 651/4.2=1, 798/2.1=1, 3.0/814=1 HB THR 74 - QG1 VAL 29 lone 4 99 - 4 - HA SER 38 - QG1 VAL 29 lone 2 100 - 2 - HA3 GLY 106 - QG1 VAL 29 lone 2 100 - 2 - HA HIS 59 - QG1 VAL 29 lone 0 84 - 0 - Peak 811 from cnoeabs.peaks (1.81, 0.75, 20.64 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 29 + QG1 VAL 29 OK 100 100 - 100 - 2.1=100 HB ILE 67 - QG1 VAL 29 lone 6 100 - 6 - 6374/4.0=2, 793/3.2=1 HB3 GLU 110 - QG1 VAL 29 lone 5 96 - 5 - HB VAL 76 - QG1 VAL 29 lone 2 73 - 3 - HB3 GLU 56 - QG1 VAL 29 lone 2 93 - 2 - HB3 GLN 86 - QG1 VAL 29 lone 1 94 - 2 - Peak 812 from cnoeabs.peaks (0.72, 0.75, 20.64 ppm; diagonal): 1 out of 1 assignment used, quality = 0.82: QG1 VAL 29 + QG1 VAL 29 OK 82 82 - 100 Reference assignment not found: QG2 VAL 29 - QG1 VAL 29 Peak 813 from cnoeabs.peaks (0.75, 0.75, 20.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 29 + QG1 VAL 29 OK 100 100 - 100 Peak 814 from cnoeabs.peaks (8.94, 0.75, 20.64 ppm; 4.78 A): 1 out of 4 assignments used, quality = 1.00: * H GLY 30 + QG1 VAL 29 OK 100 100 - 100 - 4.2=100 H ILE 11 - QG1 VAL 29 OK 40 75 - 53 - 4.0/11211=12, 5.0/9061=9...(13) H ASN 71 - QG1 VAL 29 OK 37 100 - 37 - 3.6/8189=8, 4.6/809=7...(9) H ALA 24 - QG1 VAL 29 OK 23 95 - 24 - 6297=3, 6298/3.2=3...(10) Peak 815 from cnoeabs.peaks (8.94, 3.61, 46.79 ppm; 4.33 A): 1 out of 4 assignments used, quality = 1.00: * H GLY 30 + HA2 GLY 30 OK 100 100 - 100 - 2.9=100 H ALA 24 - HA2 GLY 30 OK 22 95 - 24 - 819/1.8=6, 3.0/8205=5...(7) H ASN 71 - HA2 GLY 30 OK 14 100 - 14 - 819/1.8=7, 3.6/817=3, ~2246=2 H ILE 11 - HA2 GLY 30 OK 11 75 - 15 - 4.0/9089=5, 4.9/8199=3...(4) Peak 816 from cnoeabs.peaks (3.61, 3.61, 46.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 30 + HA2 GLY 30 OK 100 100 - 100 Peak 817 from cnoeabs.peaks (3.92, 3.61, 46.79 ppm; 2.59 A): 1 out of 5 assignments used, quality = 1.00: * HA3 GLY 30 + HA2 GLY 30 OK 100 100 - 100 - 1.8=100 HA LEU 70 - HA2 GLY 30 lone 8 79 - 10 - 2201/2.9=2, ~2206=1...(5) HB THR 33 - HA2 GLY 30 lone 2 77 - 3 - HA ILE 61 - HA2 GLY 30 lone 1 93 - 1 - HB2 SER 107 - HA2 GLY 30 lone 0 82 - 0 - Peak 819 from cnoeabs.peaks (8.94, 3.92, 46.79 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: * H GLY 30 + HA3 GLY 30 OK 100 100 - 100 - 2.9=100 H ASN 71 - HA3 GLY 30 OK 33 100 - 32 - 6960=6, 815/1.8=4...(9) H ALA 24 - HA3 GLY 30 OK 27 95 - 28 - 815/1.8=6, 4.4/9092=6...(7) H ILE 11 - HA3 GLY 30 OK 11 75 - 15 - 4.9/8202=4, 815/1.8=3, ~145=2 Peak 820 from cnoeabs.peaks (3.61, 3.92, 46.79 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: * HA2 GLY 30 + HA3 GLY 30 OK 100 100 - 100 - 1.8=100 HA TRP 48 - HA3 GLY 30 lone 2 73 - 2 - HD3 PRO 100 - HA3 GLY 30 lone 2 98 - 2 - HB2 SER 9 - HA3 GLY 30 lone 2 70 - 2 - HB3 SER 9 - HA3 GLY 30 lone 1 65 - 2 - HB3 TRP 60 - HA3 GLY 30 lone 0 63 - 1 - Peak 821 from cnoeabs.peaks (3.92, 3.92, 46.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 30 + HA3 GLY 30 OK 100 100 - 100 Peak 824 from cnoeabs.peaks (4.31, 4.31, 55.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HA LYS 31 OK 100 100 - 100 Peak 825 from cnoeabs.peaks (1.98, 4.31, 55.72 ppm; 2.67 A): 4 out of 18 assignments used, quality = 0.92: * HB2 LYS 31 + HA LYS 31 OK 88 100 - 88 - 3.0=72, 1.8/826=22...(12) HB3 GLN 27 + HA LYS 31 OK 13 100 - 13 - 835=3, 1.8/835=2...(4) HB2 GLN 27 + HA LYS 31 OK 13 100 - 13 - 835=3, 1.8/835=2, 837/3.0=1 HB3 LEU 70 + HA LYS 31 OK 11 77 - 14 - 2.9/827=2, 1.8/829=2...(5) HB3 PRO 100 - HA LYS 31 lone 9 96 - 9 - 835=3, 837/3.0=1 HG3 PRO 100 - HA LYS 31 lone 7 95 - 7 - 2.3/835=2 HG2 PRO 100 - HA LYS 31 lone 7 95 - 7 - 2.3/835=2 HB VAL 69 - HA LYS 31 lone 6 100 - 6 - 2.1/9095=2 HB ILE 90 - HA LYS 31 lone 5 99 - 5 - 2.1/9095=1 HG13 ILE 90 - HA LYS 31 lone 3 85 - 4 - HB VAL 6 - HA LYS 31 lone 2 96 - 2 - HB2 GLN 72 - HA LYS 31 lone 1 98 - 1 - HB2 GLU 94 - HA LYS 31 lone 1 100 - 1 - HB3 GLN 19 - HA LYS 31 lone 1 100 - 1 - HB2 GLU 54 - HA LYS 31 lone 1 90 - 1 - HB3 GLN 89 - HA LYS 31 lone 1 85 - 1 - HB3 GLU 63 - HA LYS 31 lone 1 65 - 1 - HB3 GLU 101 - HA LYS 31 lone 0 73 - 1 - Peak 826 from cnoeabs.peaks (1.67, 4.31, 55.72 ppm; 2.81 A): 1 out of 4 assignments used, quality = 0.93: * HB3 LYS 31 + HA LYS 31 OK 93 100 - 93 - 3.0=84, 1.8/825=18...(12) HB3 LYS 88 - HA LYS 31 OK 23 95 - 24 - 1.8/828=4, 870/3.9=3...(7) HB3 PRO 43 - HA LYS 31 OK 11 75 - 14 - 846=4, 870/3.9=1...(5) HB VAL 25 - HA LYS 31 lone 2 68 - 3 - Peak 827 from cnoeabs.peaks (1.42, 4.31, 55.72 ppm; 3.16 A): 5 out of 10 assignments used, quality = 0.93: * HG2 LYS 31 + HA LYS 31 OK 87 100 - 87 - 3.9=55, 1.8/868=26...(18) HG LEU 70 + HA LYS 31 OK 19 100 - 19 - 849/3.0=3, 871/3.9=2...(8) HB2 LYS 88 + HA LYS 31 OK 15 73 - 20 - 1.8/826=7, 3405/3.0=3...(7) HG13 ILE 11 + HA LYS 31 OK 14 100 - 14 - 2.1/9095=4, 849/3.0=2...(6) QB ALA 47 + HA LYS 31 OK 10 100 - 10 - 2.9/7421=6 HB3 LYS 52 - HA LYS 31 lone 7 81 - 8 - 2.9/9095=2 HB2 LEU 36 - HA LYS 31 lone 6 68 - 9 - 3.1/9095=3 QB ALA 3 - HA LYS 31 lone 3 61 - 5 - 13=1 QB ALA 57 - HA LYS 31 lone 2 94 - 2 - HB ILE 77 - HA LYS 31 lone 1 61 - 1 - Peak 828 from cnoeabs.peaks (1.37, 4.31, 55.72 ppm; 2.77 A): 3 out of 10 assignments used, quality = 0.82: * HG3 LYS 31 + HA LYS 31 OK 75 100 - 75 - 3.9=37, 1.8/857=22...(15) HB2 LYS 88 + HA LYS 31 OK 16 91 - 17 - 1.8/826=6, 3405/3.0=3...(6) HD3 LYS 58 + HA LYS 31 OK 15 99 - 15 - 850/3.0=2, 1.8/829=2...(4) HG LEU 83 - HA LYS 31 lone 6 93 - 6 - HB3 LYS 52 - HA LYS 31 lone 5 85 - 6 - 2.9/9095=2 QB ALA 3 - HA LYS 31 lone 5 96 - 5 - 13=1 QB ALA 64 - HA LYS 31 lone 3 100 - 3 - HG3 LYS 84 - HA LYS 31 lone 2 100 - 2 - HD3 LYS 84 - HA LYS 31 lone 2 100 - 2 - HG LEU 17 - HA LYS 31 lone 1 98 - 1 - Peak 829 from cnoeabs.peaks (1.62, 4.31, 55.72 ppm; 2.88 A): 4 out of 13 assignments used, quality = 0.94: * HD2 LYS 31 + HA LYS 31 OK 73 100 - 73 - 4.7=24, 3.0/857=16...(19) HD3 LYS 31 + HA LYS 31 OK 73 100 - 73 - 4.7=24, 3.0/857=16...(19) HD2 LYS 58 + HA LYS 31 OK 13 100 - 14 - 1.8/828=4, 879=2...(6) HB2 LEU 70 + HA LYS 31 OK 13 94 - 14 - 2.9/827=2, 1.8/825=2...(6) HB ILE 11 - HA LYS 31 lone 9 100 - 9 - 3.2/9095=2, 2.9/827=2, 158/3.9=1 HB3 PRO 43 - HA LYS 31 lone 9 95 - 10 - 846=2 HB ILE 28 - HA LYS 31 lone 5 100 - 5 - 2.1/9095=2 HG13 ILE 67 - HA LYS 31 lone 3 84 - 4 - 2.1/9095=1 HB2 ARG 44 - HA LYS 31 lone 3 100 - 3 - HB2 LEU 55 - HA LYS 31 lone 3 92 - 3 - HB2 GLN 50 - HA LYS 31 lone 2 100 - 2 - HB2 ARG 66 - HA LYS 31 lone 1 68 - 2 - HB3 LYS 13 - HA LYS 31 lone 1 87 - 1 - Peak 830 from cnoeabs.peaks (1.62, 4.31, 55.72 ppm; 2.88 A): 4 out of 13 assignments used, quality = 0.94: HD2 LYS 31 + HA LYS 31 OK 73 100 - 73 - 4.7=24, 3.0/857=16...(19) * HD3 LYS 31 + HA LYS 31 OK 73 100 - 73 - 4.7=24, 3.0/857=16...(19) HD2 LYS 58 + HA LYS 31 OK 13 100 - 14 - 1.8/828=4, 879=2...(6) HB2 LEU 70 + HA LYS 31 OK 13 94 - 14 - 2.9/827=2, 1.8/825=2...(6) HB ILE 11 - HA LYS 31 lone 9 100 - 9 - 3.2/9095=2, 2.9/827=2, 158/3.9=1 HB3 PRO 43 - HA LYS 31 lone 9 95 - 10 - 846=2 HB ILE 28 - HA LYS 31 lone 5 100 - 5 - 2.1/9095=2 HG13 ILE 67 - HA LYS 31 lone 3 84 - 4 - 2.1/9095=1 HB2 ARG 44 - HA LYS 31 lone 3 100 - 3 - HB2 LEU 55 - HA LYS 31 lone 3 92 - 3 - HB2 GLN 50 - HA LYS 31 lone 2 100 - 2 - HB2 ARG 66 - HA LYS 31 lone 1 68 - 2 - HB3 LYS 13 - HA LYS 31 lone 1 87 - 1 - Peak 831 from cnoeabs.peaks (2.94, 4.31, 55.72 ppm; 4.09 A): 2 out of 13 assignments used, quality = 0.99: HE3 LYS 31 + HA LYS 31 OK 90 100 - 90 - 5.8=35, 3.9/857=24...(22) * HE2 LYS 31 + HA LYS 31 OK 90 100 - 90 - 5.8=35, 3.9/857=24...(22) HE2 LYS 52 - HA LYS 31 OK 17 100 - 17 - 3.8/9095=3, 901=3...(6) HD2 ARG 44 - HA LYS 31 lone 7 82 - 8 - HD3 ARG 44 - HA LYS 31 lone 6 81 - 8 - HB3 PHE 104 - HA LYS 31 lone 5 100 - 5 - HB2 PHE 104 - HA LYS 31 lone 5 99 - 5 - HB2 ASN 71 - HA LYS 31 lone 4 100 - 4 - HD3 ARG 66 - HA LYS 31 lone 3 65 - 4 - HB3 ASP 82 - HA LYS 31 lone 2 100 - 2 - HB2 TRP 60 - HA LYS 31 lone 2 87 - 3 - HB3 HIS 111 - HA LYS 31 lone 1 100 - 1 - HB3 ASN 78 - HA LYS 31 lone 1 61 - 2 - Peak 832 from cnoeabs.peaks (2.94, 4.31, 55.72 ppm; 4.09 A): 2 out of 13 assignments used, quality = 0.99: * HE3 LYS 31 + HA LYS 31 OK 90 100 - 90 - 5.8=35, 3.9/857=24...(22) HE2 LYS 31 + HA LYS 31 OK 90 100 - 90 - 5.8=35, 3.9/857=24...(22) HE2 LYS 52 - HA LYS 31 OK 17 100 - 17 - 3.8/9095=3, 901=3...(6) HD2 ARG 44 - HA LYS 31 lone 7 82 - 8 - HD3 ARG 44 - HA LYS 31 lone 6 81 - 8 - HB3 PHE 104 - HA LYS 31 lone 5 100 - 5 - HB2 PHE 104 - HA LYS 31 lone 5 99 - 5 - HB2 ASN 71 - HA LYS 31 lone 4 100 - 4 - HD3 ARG 66 - HA LYS 31 lone 3 65 - 4 - HB3 ASP 82 - HA LYS 31 lone 2 100 - 2 - HB2 TRP 60 - HA LYS 31 lone 2 87 - 3 - HB3 HIS 111 - HA LYS 31 lone 1 100 - 1 - HB3 ASN 78 - HA LYS 31 lone 1 61 - 2 - Peak 833 from cnoeabs.peaks (8.00, 4.31, 55.72 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.99: * H GLY 32 + HA LYS 31 OK 99 100 - 99 - 3.6=98, 6405/3.0=18...(7) HD22 ASN 68 - HA LYS 31 OK 16 99 - 16 - 877/3.9=4, 855/3.0=4...(5) HD22 ASN 85 - HA LYS 31 lone 2 81 - 3 - H GLN 96 - HA LYS 31 lone 1 70 - 2 - Peak 835 from cnoeabs.peaks (4.31, 1.98, 31.91 ppm; 2.88 A): 1 out of 20 assignments used, quality = 0.96: * HA LYS 31 + HB2 LYS 31 OK 96 100 - 96 - 3.0=90, 826/1.8=25...(12) HA LYS 31 - HB3 GLN 27 OK 13 90 - 15 - 825=4, 825/1.8=3...(5) HA LYS 31 - HB2 GLN 27 OK 13 89 - 15 - 825=4, 825/1.8=3...(5) HA LYS 31 - HB3 PRO 100 OK 12 92 - 13 - 825=3, 3.0/837=2...(4) HA GLN 86 - HB2 LYS 31 lone 9 100 - 8 - 846/1.8=2, 868/3.0=2, 857/3.0=1 HA ALA 3 - HB2 LYS 31 poor 9 79 - 11 - 868/3.0=2, 846/1.8=2, 857/3.0=2 HA THR 5 - HB2 LYS 31 lone 5 85 - 6 - 8661=1, 846/1.8=1 HA ASN 87 - HB2 LYS 31 lone 4 77 - 5 - 846/1.8=1 HA THR 5 - HB3 GLN 27 lone 2 71 - 2 - HA THR 5 - HB2 GLN 27 lone 2 71 - 2 - HA ASN 87 - HB3 PRO 100 lone 1 65 - 2 - HA THR 5 - HB3 PRO 100 lone 1 73 - 1 - HA GLN 86 - HB3 PRO 100 lone 1 92 - 1 - HA GLN 86 - HB3 GLN 27 lone 1 89 - 1 - HA GLN 86 - HB2 GLN 27 lone 1 89 - 1 - HA ALA 3 - HB3 GLN 27 lone 0 65 - 1 - HA ALA 3 - HB2 GLN 27 lone 0 64 - 1 - HA ALA 3 - HB3 PRO 100 lone 0 67 - 0 - HA ASN 87 - HB3 GLN 27 lone 0 63 - 0 - HA ASN 87 - HB2 GLN 27 lone 0 63 - 0 - Peak 836 from cnoeabs.peaks (1.98, 1.98, 31.91 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 LYS 31 + HB2 LYS 31 OK 100 100 - 100 HB3 GLN 27 + HB3 GLN 27 OK 90 90 - 100 HB2 GLN 27 + HB2 GLN 27 OK 89 89 - 100 HB3 PRO 100 + HB3 PRO 100 OK 85 85 - 100 Peak 837 from cnoeabs.peaks (1.67, 1.98, 31.91 ppm; 2.40 A): 1 out of 16 assignments used, quality = 1.00: * HB3 LYS 31 + HB2 LYS 31 OK 100 100 - 100 - 1.8=100 HB3 LYS 88 - HB2 LYS 31 OK 22 95 - 23 - 870/3.0=3, 859/3.0=3...(8) HB3 LYS 31 - HB3 GLN 27 OK 12 90 - 13 - 847=3, 847/1.8=2...(5) HB3 LYS 31 - HB2 GLN 27 OK 12 89 - 13 - 847=3, 847/1.8=2...(5) HB3 LYS 31 - HB3 PRO 100 OK 11 92 - 11 - 847=2, 3.0/835=1 HB3 PRO 43 - HB2 LYS 31 poor 9 75 - 12 - 847=2, 870/3.0=1...(4) HB VAL 25 - HB3 PRO 100 lone 3 57 - 5 - HB VAL 25 - HB3 GLN 27 lone 2 55 - 4 - HB VAL 25 - HB2 GLN 27 lone 2 54 - 4 - HB3 LYS 88 - HB3 PRO 100 lone 2 84 - 2 - HB VAL 25 - HB2 LYS 31 lone 2 68 - 3 - HB3 LYS 88 - HB3 GLN 27 lone 1 81 - 1 - HB3 LYS 88 - HB2 GLN 27 lone 1 81 - 1 - HB3 PRO 43 - HB3 PRO 100 lone 0 64 - 1 - HB3 PRO 43 - HB3 GLN 27 lone 0 62 - 1 - HB3 PRO 43 - HB2 GLN 27 lone 0 61 - 1 - Peak 838 from cnoeabs.peaks (1.42, 1.98, 31.91 ppm; 3.01 A): 1 out of 40 assignments used, quality = 1.00: * HG2 LYS 31 + HB2 LYS 31 OK 100 100 - 100 - 3.0=100 HG LEU 70 - HB2 LYS 31 OK 28 100 - 28 - 849/1.8=3, 871/3.0=3...(10) HB2 LYS 88 - HB2 LYS 31 OK 21 73 - 29 - 1.8/837=5, 3405/1.8=4...(12) HB2 LEU 36 - HB3 GLN 27 OK 20 55 - 37 - 3.1/8253=5, 9140/4.0=3...(19) HB2 LEU 36 - HB2 GLN 27 OK 20 54 - 37 - 3.1/8253=5, 9140/4.0=3...(19) HG2 LYS 31 - HB3 GLN 27 OK 18 90 - 20 - 858=4, 1.8/869=3...(6) HG2 LYS 31 - HB2 GLN 27 OK 17 89 - 20 - 858=4, 1.8/869=3...(6) HG13 ILE 11 - HB2 LYS 31 OK 17 100 - 17 - 849/1.8=2, 827/3.0=2...(7) HG2 LYS 31 - HB3 PRO 100 OK 14 92 - 16 - 858=3, 1.8/869=2...(6) HG13 ILE 11 - HB3 GLN 27 OK 14 90 - 15 - 184/4.0=4, 8742/4.6=3 HG13 ILE 11 - HB2 GLN 27 OK 14 89 - 15 - 184/4.0=4, 8742/4.6=3 HG LEU 70 - HB3 GLN 27 OK 12 89 - 13 - ~9819=2, ~10472=1, 2225/1.8=1 HG LEU 70 - HB2 GLN 27 OK 12 89 - 13 - ~9819=2, ~10472=1...(4) HB2 LEU 36 - HB2 LYS 31 poor 8 68 - 12 - 3.1/8253=2, 3.1/9169=1 HB3 LYS 52 - HB2 LYS 31 poor 8 81 - 10 - 871/3.0=1 QB ALA 47 - HB2 LYS 31 lone 8 100 - 8 - ~7421=2, 827/3.0=1, 849/1.8=1 QB ALA 3 - HB2 LYS 31 lone 5 61 - 8 - 2.1/835=2, ~846=1, ~10=1 HG13 ILE 11 - HB3 PRO 100 lone 4 92 - 5 - 10285/3.9=2 QB ALA 57 - HB2 LYS 31 lone 2 94 - 3 - HB2 LYS 88 - HB3 PRO 100 lone 2 62 - 4 - HG LEU 70 - HB3 PRO 100 lone 2 92 - 3 - QB ALA 47 - HB2 GLN 27 lone 2 89 - 2 - QB ALA 47 - HB3 GLN 27 lone 2 89 - 2 - HB3 LYS 52 - HB2 GLN 27 lone 2 66 - 2 - HB3 LYS 52 - HB3 GLN 27 lone 2 66 - 2 - QB ALA 57 - HB2 GLN 27 lone 1 80 - 2 - QB ALA 57 - HB3 GLN 27 lone 1 80 - 2 - HB2 LEU 36 - HB3 PRO 100 lone 1 57 - 2 - QB ALA 57 - HB3 PRO 100 lone 1 83 - 2 - HB ILE 77 - HB2 LYS 31 lone 1 61 - 1 - HB2 LYS 88 - HB2 GLN 27 lone 1 59 - 2 - HB2 LYS 88 - HB3 GLN 27 lone 1 60 - 2 - QB ALA 47 - HB3 PRO 100 lone 1 92 - 1 - HB3 LYS 52 - HB3 PRO 100 lone 1 69 - 1 - HB ILE 77 - HB3 PRO 100 lone 1 51 - 1 - HB ILE 77 - HB2 GLN 27 lone 0 49 - 1 - HB ILE 77 - HB3 GLN 27 lone 0 49 - 1 - QB ALA 3 - HB3 GLN 27 lone 0 49 - 1 - QB ALA 3 - HB2 GLN 27 lone 0 49 - 1 - QB ALA 3 - HB3 PRO 100 lone 0 51 - 0 - Peak 839 from cnoeabs.peaks (1.37, 1.98, 31.91 ppm; 2.88 A): 1 out of 40 assignments used, quality = 0.97: * HG3 LYS 31 + HB2 LYS 31 OK 97 100 - 97 - 3.0=91, 868/3.0=16...(24) HD3 LYS 58 - HB2 LYS 31 OK 28 99 - 28 - 850/1.8=3, 861/3.0=3...(10) HB2 LYS 88 - HB2 LYS 31 OK 26 91 - 29 - 1.8/837=5, 3405/1.8=5...(12) HG3 LYS 31 - HB3 GLN 27 OK 16 90 - 18 - 869=3, 869/1.8=2...(6) HG3 LYS 31 - HB2 GLN 27 OK 16 89 - 18 - 869=3, 869/1.8=2...(6) HG3 LYS 31 - HB3 PRO 100 OK 13 92 - 14 - 869=2, 1.8/858=2...(6) QB ALA 64 - HB3 PRO 100 OK 12 91 - 13 - 2.9/2819=1, ~2811=1...(5) HG LEU 83 - HB2 LYS 31 poor 10 93 - 10 - ~10565=1, 850/1.8=1...(5) QB ALA 3 - HB2 LYS 31 lone 9 96 - 9 - 2.1/835=2, 850/1.8=1...(4) HG LEU 17 - HB3 GLN 27 poor 9 85 - 10 - 467/3.0=2, ~483=1 HG LEU 17 - HB2 GLN 27 poor 9 84 - 10 - 467/3.0=2, ~483=1 QB ALA 64 - HB2 GLN 27 lone 8 89 - 9 - 9693/4.6=1 QB ALA 64 - HB3 GLN 27 lone 8 89 - 9 - 9693/4.6=1 HB3 LYS 52 - HB2 LYS 31 lone 8 85 - 9 - 861/3.0=1 QB ALA 64 - HB2 LYS 31 lone 4 100 - 4 - HG LEU 17 - HB3 PRO 100 lone 4 87 - 5 - HD3 LYS 58 - HB3 GLN 27 lone 4 87 - 5 - HD3 LYS 58 - HB2 GLN 27 lone 4 87 - 5 - HG3 LYS 84 - HB2 LYS 31 lone 3 100 - 3 - HD3 LYS 84 - HB2 LYS 31 lone 3 100 - 3 - HB2 LYS 88 - HB3 PRO 100 lone 3 79 - 4 - HG LEU 17 - HB2 LYS 31 lone 2 98 - 2 - HG LEU 83 - HB3 PRO 100 lone 1 81 - 2 - HB3 LYS 52 - HB2 GLN 27 lone 1 71 - 2 - HB3 LYS 52 - HB3 GLN 27 lone 1 71 - 2 - HG LEU 83 - HB2 GLN 27 lone 1 78 - 2 - HG LEU 83 - HB3 GLN 27 lone 1 79 - 2 - HB2 LYS 88 - HB2 GLN 27 lone 1 76 - 2 - HB2 LYS 88 - HB3 GLN 27 lone 1 77 - 2 - HD3 LYS 58 - HB3 PRO 100 lone 1 90 - 1 - HG3 LYS 84 - HB3 GLN 27 lone 1 89 - 1 - HG3 LYS 84 - HB2 GLN 27 lone 1 89 - 1 - HD3 LYS 84 - HB2 GLN 27 lone 1 89 - 1 - HD3 LYS 84 - HB3 GLN 27 lone 1 90 - 1 - HD3 LYS 84 - HB3 PRO 100 lone 1 92 - 1 - HG3 LYS 84 - HB3 PRO 100 lone 1 91 - 1 - HB3 LYS 52 - HB3 PRO 100 lone 1 73 - 1 - QB ALA 3 - HB3 GLN 27 lone 0 83 - 1 - QB ALA 3 - HB2 GLN 27 lone 0 83 - 1 - QB ALA 3 - HB3 PRO 100 lone 0 86 - 0 - Peak 840 from cnoeabs.peaks (1.62, 1.98, 31.91 ppm; 2.59 A): 2 out of 52 assignments used, quality = 0.96: * HD2 LYS 31 + HB2 LYS 31 OK 81 100 - 81 - 3.6=39, 881/1.8=10...(39) HD3 LYS 31 + HB2 LYS 31 OK 81 100 - 81 - 3.6=39, 892/1.8=10...(39) HB2 LEU 70 - HB2 LYS 31 OK 17 94 - 18 - 852/1.8=2, 862/3.0=2...(6) HB ILE 28 - HB3 GLN 27 OK 17 89 - 19 - 9032/3.0=5, 751/4.6=3...(4) HB ILE 28 - HB2 GLN 27 OK 16 89 - 19 - 9032/3.0=5, 751/4.6=3...(4) HD2 LYS 58 - HB2 LYS 31 OK 15 100 - 15 - 1.8/839=2, 881/1.8=2...(6) HD3 LYS 31 - HB3 GLN 27 poor 10 90 - 11 - 3.0/869=1, 3.0/858=1, 3.6/847=1 HD2 LYS 31 - HB3 GLN 27 poor 10 90 - 11 - 3.0/869=1, 3.0/858=1, 3.6/847=1 HB ILE 11 - HB2 GLN 27 poor 10 88 - 11 - 160/4.0=4, 6359/4.6=2 HB ILE 11 - HB3 GLN 27 poor 10 88 - 11 - 160/4.0=4, 6359/4.6=2 HD2 LYS 31 - HB2 GLN 27 poor 10 89 - 11 - 3.0/869=1, 3.0/858=1, 3.6/847=1 HD3 LYS 31 - HB2 GLN 27 poor 10 89 - 11 - 3.0/869=1, 3.0/858=1, 3.6/847=1 HB3 PRO 43 - HB2 LYS 31 lone 9 95 - 10 - ~1228=1 HB ILE 11 - HB2 LYS 31 lone 9 100 - 9 - 158/3.0=1 HB2 LEU 70 - HB3 GLN 27 poor 8 80 - 10 - HB2 LEU 70 - HB2 GLN 27 poor 8 80 - 10 - HD3 LYS 31 - HB3 PRO 100 lone 6 92 - 6 - HD2 LYS 31 - HB3 PRO 100 lone 6 92 - 6 - HG13 ILE 67 - HB2 GLN 27 lone 5 69 - 7 - HG13 ILE 67 - HB3 GLN 27 lone 5 70 - 7 - HB ILE 28 - HB2 LYS 31 lone 4 100 - 4 - HB ILE 28 - HB3 PRO 100 lone 4 92 - 4 - HG13 ILE 67 - HB2 LYS 31 lone 4 84 - 4 - HB2 ARG 44 - HB2 LYS 31 lone 3 100 - 3 - HB2 GLN 50 - HB3 GLN 27 lone 3 90 - 3 - HB2 GLN 50 - HB2 GLN 27 lone 3 89 - 3 - HD2 LYS 58 - HB3 GLN 27 lone 3 89 - 3 - HD2 LYS 58 - HB2 GLN 27 lone 3 89 - 3 - HB2 LEU 55 - HB2 LYS 31 lone 2 92 - 3 - HB2 GLN 50 - HB2 LYS 31 lone 2 100 - 2 - HB2 LEU 55 - HB2 GLN 27 lone 2 77 - 3 - HB2 LEU 55 - HB3 GLN 27 lone 2 78 - 3 - HB ILE 11 - HB3 PRO 100 lone 2 91 - 2 - HB2 ARG 66 - HB3 GLN 27 lone 2 55 - 4 - HB2 ARG 66 - HB2 GLN 27 lone 2 54 - 4 - HB2 GLN 50 - HB3 PRO 100 lone 2 92 - 2 - HB2 LEU 70 - HB3 PRO 100 lone 2 83 - 2 - HB3 LYS 13 - HB3 GLN 27 lone 2 72 - 2 - HB3 LYS 13 - HB2 GLN 27 lone 2 72 - 2 - HB3 LYS 13 - HB3 PRO 100 lone 1 75 - 2 - HB2 ARG 66 - HB2 LYS 31 lone 1 68 - 2 - HB2 ARG 44 - HB3 GLN 27 lone 1 89 - 1 - HB2 ARG 44 - HB2 GLN 27 lone 1 89 - 1 - HB2 ARG 44 - HB3 PRO 100 lone 1 92 - 1 - HB3 LYS 13 - HB2 LYS 31 lone 1 87 - 1 - HD2 LYS 58 - HB3 PRO 100 lone 1 92 - 1 - HG13 ILE 67 - HB3 PRO 100 lone 1 72 - 1 - HB3 PRO 43 - HB3 PRO 100 lone 1 84 - 1 - HB3 PRO 43 - HB3 GLN 27 lone 1 81 - 1 - HB3 PRO 43 - HB2 GLN 27 lone 1 81 - 1 - HB2 ARG 66 - HB3 PRO 100 lone 0 57 - 1 - HB2 LEU 55 - HB3 PRO 100 lone 0 80 - 0 - Peak 841 from cnoeabs.peaks (1.62, 1.98, 31.91 ppm; 2.59 A): 2 out of 52 assignments used, quality = 0.96: HD2 LYS 31 + HB2 LYS 31 OK 81 100 - 81 - 3.6=39, 881/1.8=10...(39) * HD3 LYS 31 + HB2 LYS 31 OK 81 100 - 81 - 3.6=39, 892/1.8=10...(39) HB2 LEU 70 - HB2 LYS 31 OK 17 94 - 18 - 852/1.8=2, 862/3.0=2...(6) HB ILE 28 - HB3 GLN 27 OK 17 89 - 19 - 9032/3.0=5, 751/4.6=3...(4) HB ILE 28 - HB2 GLN 27 OK 16 89 - 19 - 9032/3.0=5, 751/4.6=3...(4) HD2 LYS 58 - HB2 LYS 31 OK 15 100 - 15 - 1.8/839=2, 881/1.8=2...(6) HD3 LYS 31 - HB3 GLN 27 poor 10 90 - 11 - 3.0/869=1, 3.0/858=1, 3.6/847=1 HD2 LYS 31 - HB3 GLN 27 poor 10 90 - 11 - 3.0/869=1, 3.0/858=1, 3.6/847=1 HB ILE 11 - HB2 GLN 27 poor 10 88 - 11 - 160/4.0=4, 6359/4.6=2 HB ILE 11 - HB3 GLN 27 poor 10 88 - 11 - 160/4.0=4, 6359/4.6=2 HD2 LYS 31 - HB2 GLN 27 poor 10 89 - 11 - 3.0/869=1, 3.0/858=1, 3.6/847=1 HD3 LYS 31 - HB2 GLN 27 poor 10 89 - 11 - 3.0/869=1, 3.0/858=1, 3.6/847=1 HB3 PRO 43 - HB2 LYS 31 lone 9 95 - 10 - ~1228=1 HB ILE 11 - HB2 LYS 31 lone 9 100 - 9 - 158/3.0=1 HB2 LEU 70 - HB3 GLN 27 poor 8 80 - 10 - HB2 LEU 70 - HB2 GLN 27 poor 8 80 - 10 - HD3 LYS 31 - HB3 PRO 100 lone 6 92 - 6 - HD2 LYS 31 - HB3 PRO 100 lone 6 92 - 6 - HG13 ILE 67 - HB2 GLN 27 lone 5 69 - 7 - HG13 ILE 67 - HB3 GLN 27 lone 5 70 - 7 - HB ILE 28 - HB2 LYS 31 lone 4 100 - 4 - HB ILE 28 - HB3 PRO 100 lone 4 92 - 4 - HG13 ILE 67 - HB2 LYS 31 lone 4 84 - 4 - HB2 ARG 44 - HB2 LYS 31 lone 3 100 - 3 - HB2 GLN 50 - HB3 GLN 27 lone 3 90 - 3 - HB2 GLN 50 - HB2 GLN 27 lone 3 89 - 3 - HD2 LYS 58 - HB3 GLN 27 lone 3 89 - 3 - HD2 LYS 58 - HB2 GLN 27 lone 3 89 - 3 - HB2 LEU 55 - HB2 LYS 31 lone 2 92 - 3 - HB2 GLN 50 - HB2 LYS 31 lone 2 100 - 2 - HB2 LEU 55 - HB2 GLN 27 lone 2 77 - 3 - HB2 LEU 55 - HB3 GLN 27 lone 2 78 - 3 - HB ILE 11 - HB3 PRO 100 lone 2 91 - 2 - HB2 ARG 66 - HB3 GLN 27 lone 2 55 - 4 - HB2 ARG 66 - HB2 GLN 27 lone 2 54 - 4 - HB2 GLN 50 - HB3 PRO 100 lone 2 92 - 2 - HB2 LEU 70 - HB3 PRO 100 lone 2 83 - 2 - HB3 LYS 13 - HB3 GLN 27 lone 2 72 - 2 - HB3 LYS 13 - HB2 GLN 27 lone 2 72 - 2 - HB3 LYS 13 - HB3 PRO 100 lone 1 75 - 2 - HB2 ARG 66 - HB2 LYS 31 lone 1 68 - 2 - HB2 ARG 44 - HB3 GLN 27 lone 1 89 - 1 - HB2 ARG 44 - HB2 GLN 27 lone 1 89 - 1 - HB2 ARG 44 - HB3 PRO 100 lone 1 92 - 1 - HB3 LYS 13 - HB2 LYS 31 lone 1 87 - 1 - HD2 LYS 58 - HB3 PRO 100 lone 1 92 - 1 - HG13 ILE 67 - HB3 PRO 100 lone 1 72 - 1 - HB3 PRO 43 - HB3 PRO 100 lone 1 84 - 1 - HB3 PRO 43 - HB3 GLN 27 lone 1 81 - 1 - HB3 PRO 43 - HB2 GLN 27 lone 1 81 - 1 - HB2 ARG 66 - HB3 PRO 100 lone 0 57 - 1 - HB2 LEU 55 - HB3 PRO 100 lone 0 80 - 0 - Peak 842 from cnoeabs.peaks (2.94, 1.98, 31.91 ppm; 5.07 A): 2 out of 52 assignments used, quality = 1.00: * HE2 LYS 31 + HB2 LYS 31 OK 100 100 - 100 - 5.2=93, 865/3.0=18...(40) HE3 LYS 31 + HB2 LYS 31 OK 100 100 - 100 - 5.2=93, 865/3.0=18...(40) HB2 ASN 71 - HB3 PRO 100 OK 27 92 - 30 - 2255/2.3=5, ~10172=5...(8) HE2 LYS 52 - HB2 LYS 31 OK 27 100 - 27 - 865/3.0=4, 875/3.0=4...(13) HE3 LYS 31 - HB3 GLN 27 OK 21 90 - 24 - 3.9/869=3, 3.9/858=3...(11) HE2 LYS 31 - HB3 GLN 27 OK 21 90 - 24 - 3.9/869=3, 3.9/858=3...(11) HE2 LYS 31 - HB2 GLN 27 OK 21 89 - 24 - 3.9/869=3, 3.9/858=3...(11) HE3 LYS 31 - HB2 GLN 27 OK 21 89 - 24 - 3.9/869=3, 3.9/858=3...(11) HD2 ARG 44 - HB2 LYS 31 OK 15 82 - 18 - 864/3.0=1, 875/3.0=1...(12) HD3 ARG 44 - HB2 LYS 31 OK 15 81 - 18 - 1298/3.6=1, 1298/3.6=1...(12) HE3 LYS 31 - HB3 PRO 100 OK 15 92 - 16 - 3.9/869=2, 3.9/858=2...(4) HE2 LYS 31 - HB3 PRO 100 OK 15 92 - 16 - 3.9/869=2, 3.9/858=2...(4) HB3 PHE 104 - HB3 PRO 100 OK 14 91 - 16 - ~10177=8, 4.4/2819=2, 2.5/722=1 HB2 PHE 104 - HB3 PRO 100 OK 14 90 - 16 - ~10177=8, 4.4/2819=2, 2.5/722=1 HB3 PHE 104 - HB3 GLN 27 OK 14 89 - 15 - ~731=3, ~10932=2, ~740=2...(7) HB3 PHE 104 - HB2 GLN 27 OK 13 88 - 15 - ~731=3, ~10932=2, ~740=2...(7) HB2 PHE 104 - HB3 GLN 27 OK 13 88 - 15 - ~731=3, ~10932=2, ~740=2...(7) HB2 PHE 104 - HB2 GLN 27 OK 13 87 - 15 - ~731=3, ~10932=2, ~740=2...(7) HB3 PHE 104 - HB2 LYS 31 OK 11 100 - 11 - 854/1.8=1 HB2 PHE 104 - HB2 LYS 31 OK 11 99 - 11 - 854/1.8=1 HD3 ARG 66 - HB3 GLN 27 poor 7 53 - 14 - 2087/4.6=2, ~9001=2, 5.3/2031=2 HD3 ARG 66 - HB2 GLN 27 poor 7 52 - 14 - 2087/4.6=2, ~9001=2, 5.3/2031=2 HB2 ASN 71 - HB2 LYS 31 lone 7 100 - 7 - 4.1/6962=1 HE2 LYS 52 - HB2 GLN 27 lone 7 89 - 8 - HE2 LYS 52 - HB3 GLN 27 lone 7 89 - 8 - HB2 TRP 60 - HB3 PRO 100 lone 7 75 - 9 - HD3 ARG 66 - HB2 LYS 31 lone 5 65 - 8 - HB3 ASP 82 - HB2 LYS 31 lone 4 100 - 4 - HB2 TRP 60 - HB3 GLN 27 lone 4 72 - 6 - 1883/4.5=1 HB2 TRP 60 - HB2 GLN 27 lone 4 72 - 6 - 1883/4.5=1 HB2 TRP 60 - HB2 LYS 31 lone 4 87 - 5 - HB2 ASN 71 - HB2 GLN 27 lone 4 89 - 4 - 4.1/6962=1 HB2 ASN 71 - HB3 GLN 27 lone 4 89 - 4 - 4.1/6962=1 HE2 LYS 52 - HB3 PRO 100 lone 4 92 - 4 - HB3 ASP 82 - HB3 PRO 100 lone 3 92 - 3 - HD2 ARG 44 - HB3 PRO 100 lone 3 70 - 4 - HD3 ARG 44 - HB3 PRO 100 lone 3 69 - 4 - HD3 ARG 66 - HB3 PRO 100 lone 2 55 - 4 - HB3 HIS 111 - HB2 LYS 31 lone 2 100 - 2 - HB3 ASP 82 - HB3 GLN 27 lone 2 90 - 2 - HB3 ASP 82 - HB2 GLN 27 lone 2 89 - 2 - HD2 ARG 44 - HB3 GLN 27 lone 2 68 - 3 - HD2 ARG 44 - HB2 GLN 27 lone 2 68 - 3 - HD3 ARG 44 - HB3 GLN 27 lone 2 66 - 3 - HD3 ARG 44 - HB2 GLN 27 lone 2 66 - 3 - HB3 ASN 78 - HB2 LYS 31 lone 2 61 - 3 - HB3 HIS 111 - HB3 PRO 100 lone 1 91 - 1 - HB3 HIS 111 - HB3 GLN 27 lone 1 88 - 1 - HB3 HIS 111 - HB2 GLN 27 lone 1 88 - 1 - HB3 ASN 78 - HB3 GLN 27 lone 1 49 - 2 - HB3 ASN 78 - HB2 GLN 27 lone 1 49 - 2 - HB3 ASN 78 - HB3 PRO 100 lone 1 51 - 2 - Peak 843 from cnoeabs.peaks (2.94, 1.98, 31.91 ppm; 5.07 A): 2 out of 52 assignments used, quality = 1.00: HE2 LYS 31 + HB2 LYS 31 OK 100 100 - 100 - 5.2=93, 865/3.0=18...(40) * HE3 LYS 31 + HB2 LYS 31 OK 100 100 - 100 - 5.2=93, 865/3.0=18...(40) HB2 ASN 71 - HB3 PRO 100 OK 27 92 - 30 - 2255/2.3=5, ~10172=5...(8) HE2 LYS 52 - HB2 LYS 31 OK 27 100 - 27 - 865/3.0=4, 875/3.0=4...(13) HE3 LYS 31 - HB3 GLN 27 OK 21 90 - 24 - 3.9/869=3, 3.9/858=3...(11) HE2 LYS 31 - HB3 GLN 27 OK 21 90 - 24 - 3.9/869=3, 3.9/858=3...(11) HE2 LYS 31 - HB2 GLN 27 OK 21 89 - 24 - 3.9/869=3, 3.9/858=3...(11) HE3 LYS 31 - HB2 GLN 27 OK 21 89 - 24 - 3.9/869=3, 3.9/858=3...(11) HD2 ARG 44 - HB2 LYS 31 OK 15 82 - 18 - 864/3.0=1, 875/3.0=1...(12) HD3 ARG 44 - HB2 LYS 31 OK 15 81 - 18 - 1298/3.6=1, 1298/3.6=1...(12) HE3 LYS 31 - HB3 PRO 100 OK 15 92 - 16 - 3.9/869=2, 3.9/858=2...(4) HE2 LYS 31 - HB3 PRO 100 OK 15 92 - 16 - 3.9/869=2, 3.9/858=2...(4) HB3 PHE 104 - HB3 PRO 100 OK 14 91 - 16 - ~10177=8, 4.4/2819=2, 2.5/722=1 HB2 PHE 104 - HB3 PRO 100 OK 14 90 - 16 - ~10177=8, 4.4/2819=2, 2.5/722=1 HB3 PHE 104 - HB3 GLN 27 OK 14 89 - 15 - ~731=3, ~10932=2, ~740=2...(7) HB3 PHE 104 - HB2 GLN 27 OK 13 88 - 15 - ~731=3, ~10932=2, ~740=2...(7) HB2 PHE 104 - HB3 GLN 27 OK 13 88 - 15 - ~731=3, ~10932=2, ~740=2...(7) HB2 PHE 104 - HB2 GLN 27 OK 13 87 - 15 - ~731=3, ~10932=2, ~740=2...(7) HB3 PHE 104 - HB2 LYS 31 OK 11 100 - 11 - 854/1.8=1 HB2 PHE 104 - HB2 LYS 31 OK 11 99 - 11 - 854/1.8=1 HD3 ARG 66 - HB3 GLN 27 poor 7 53 - 14 - 2087/4.6=2, ~9001=2, 5.3/2031=2 HD3 ARG 66 - HB2 GLN 27 poor 7 52 - 14 - 2087/4.6=2, ~9001=2, 5.3/2031=2 HB2 ASN 71 - HB2 LYS 31 lone 7 100 - 7 - 4.1/6962=1 HE2 LYS 52 - HB2 GLN 27 lone 7 89 - 8 - HE2 LYS 52 - HB3 GLN 27 lone 7 89 - 8 - HB2 TRP 60 - HB3 PRO 100 lone 7 75 - 9 - HD3 ARG 66 - HB2 LYS 31 lone 5 65 - 8 - HB3 ASP 82 - HB2 LYS 31 lone 4 100 - 4 - HB2 TRP 60 - HB3 GLN 27 lone 4 72 - 6 - 1883/4.5=1 HB2 TRP 60 - HB2 GLN 27 lone 4 72 - 6 - 1883/4.5=1 HB2 TRP 60 - HB2 LYS 31 lone 4 87 - 5 - HB2 ASN 71 - HB2 GLN 27 lone 4 89 - 4 - 4.1/6962=1 HB2 ASN 71 - HB3 GLN 27 lone 4 89 - 4 - 4.1/6962=1 HE2 LYS 52 - HB3 PRO 100 lone 4 92 - 4 - HB3 ASP 82 - HB3 PRO 100 lone 3 92 - 3 - HD2 ARG 44 - HB3 PRO 100 lone 3 70 - 4 - HD3 ARG 44 - HB3 PRO 100 lone 3 69 - 4 - HD3 ARG 66 - HB3 PRO 100 lone 2 55 - 4 - HB3 HIS 111 - HB2 LYS 31 lone 2 100 - 2 - HB3 ASP 82 - HB3 GLN 27 lone 2 90 - 2 - HB3 ASP 82 - HB2 GLN 27 lone 2 89 - 2 - HD2 ARG 44 - HB3 GLN 27 lone 2 68 - 3 - HD2 ARG 44 - HB2 GLN 27 lone 2 68 - 3 - HD3 ARG 44 - HB3 GLN 27 lone 2 66 - 3 - HD3 ARG 44 - HB2 GLN 27 lone 2 66 - 3 - HB3 ASN 78 - HB2 LYS 31 lone 2 61 - 3 - HB3 HIS 111 - HB3 PRO 100 lone 1 91 - 1 - HB3 HIS 111 - HB3 GLN 27 lone 1 88 - 1 - HB3 HIS 111 - HB2 GLN 27 lone 1 88 - 1 - HB3 ASN 78 - HB3 GLN 27 lone 1 49 - 2 - HB3 ASN 78 - HB2 GLN 27 lone 1 49 - 2 - HB3 ASN 78 - HB3 PRO 100 lone 1 51 - 2 - Peak 844 from cnoeabs.peaks (8.00, 1.98, 31.91 ppm; 4.81 A): 1 out of 16 assignments used, quality = 1.00: * H GLY 32 + HB2 LYS 31 OK 100 100 - 100 - 4.6=100 HD22 ASN 68 - HB2 LYS 31 OK 35 99 - 36 - 877/3.0=10, 855/1.8=8...(6) H GLY 32 - HB3 GLN 27 OK 20 90 - 23 - 6404=4, 9084/8193=4...(6) H GLY 32 - HB2 GLN 27 OK 20 89 - 22 - 6404=4, 9084/8193=4...(6) H GLY 32 - HB3 PRO 100 OK 15 92 - 16 - 3.6/835=3, 8209/3.0=3...(6) HD22 ASN 68 - HB3 GLN 27 OK 11 87 - 12 - ~11088=2, ~9015=2 HD22 ASN 68 - HB2 GLN 27 OK 10 87 - 12 - ~11088=2, ~9015=2 HD22 ASN 68 - HB3 PRO 100 lone 6 90 - 7 - 6915/2.3=1 HD22 ASN 85 - HB2 LYS 31 lone 5 81 - 5 - 855/1.8=1 HD22 ASN 85 - HB3 GLN 27 lone 4 66 - 6 - ~11090=1 HD22 ASN 85 - HB2 GLN 27 lone 4 66 - 6 - ~11090=1 H GLN 96 - HB3 PRO 100 lone 4 58 - 6 - 6.5/10181=3, 4.8/2305=1 H GLN 96 - HB2 LYS 31 lone 3 70 - 4 - H GLN 96 - HB3 GLN 27 lone 3 56 - 5 - H GLN 96 - HB2 GLN 27 lone 3 56 - 5 - HD22 ASN 85 - HB3 PRO 100 lone 2 69 - 2 - Peak 846 from cnoeabs.peaks (4.31, 1.67, 31.91 ppm; 3.01 A): 1 out of 10 assignments used, quality = 1.00: * HA LYS 31 + HB3 LYS 31 OK 100 100 - 100 - 3.0=100 HA LYS 31 - HB3 PRO 43 OK 13 75 - 17 - 826=4, 3.9/870=2...(6) HA ALA 3 - HB3 LYS 31 poor 9 79 - 12 - 868/3.0=2, 857/3.0=2...(4) HA GLN 86 - HB3 LYS 31 lone 9 100 - 9 - 835/1.8=2, 868/3.0=2, 857/3.0=1 HA ASN 87 - HB3 LYS 31 lone 6 77 - 8 - 3.6/7557=2, 868/3.0=1 HA THR 5 - HB3 LYS 31 lone 5 85 - 5 - 8661/1.8=1 HA GLN 86 - HB3 PRO 43 lone 1 75 - 2 - HA ALA 3 - HB3 PRO 43 lone 0 52 - 1 - HA THR 5 - HB3 PRO 43 lone 0 57 - 0 - HA ASN 87 - HB3 PRO 43 lone 0 50 - 0 - Peak 847 from cnoeabs.peaks (1.98, 1.67, 31.91 ppm; 2.40 A): 1 out of 36 assignments used, quality = 1.00: * HB2 LYS 31 + HB3 LYS 31 OK 100 100 - 100 - 1.8=100 HB3 GLN 27 - HB3 LYS 31 OK 13 100 - 14 - 837=3, 1.8/837=2...(5) HB2 GLN 27 - HB3 LYS 31 OK 13 100 - 14 - 837=3, 1.8/837=2...(5) HB3 LEU 70 - HB3 LYS 31 OK 13 77 - 17 - 858/3.0=1, 2.9/849=1...(5) HB3 PRO 100 - HB3 LYS 31 OK 10 96 - 10 - 837=3, 835/3.0=1 HB2 LYS 31 - HB3 PRO 43 poor 9 75 - 12 - 837=3, 3.0/870=1...(4) HG3 PRO 100 - HB3 LYS 31 lone 8 95 - 8 - 2.3/837=1 HG2 PRO 100 - HB3 LYS 31 lone 8 95 - 8 - 2.3/837=1 HB VAL 69 - HB3 LYS 31 lone 5 100 - 5 - HB ILE 90 - HB3 LYS 31 lone 4 99 - 4 - HG13 ILE 90 - HB3 LYS 31 lone 3 85 - 4 - HB3 LEU 70 - HB3 PRO 43 lone 3 50 - 6 - HB VAL 69 - HB3 PRO 43 lone 2 73 - 3 - HB2 GLN 72 - HB3 PRO 43 lone 2 70 - 2 - HB3 GLN 89 - HB3 LYS 31 lone 2 85 - 2 - HB VAL 6 - HB3 LYS 31 lone 1 96 - 1 - HB3 GLU 63 - HB3 LYS 31 lone 1 65 - 2 - HB3 GLN 19 - HB3 LYS 31 lone 1 100 - 1 - HB2 GLU 54 - HB3 LYS 31 lone 1 90 - 1 - HB2 GLN 72 - HB3 LYS 31 lone 1 98 - 1 - HB2 GLU 94 - HB3 LYS 31 lone 1 100 - 1 - HB2 GLU 94 - HB3 PRO 43 lone 1 75 - 1 - HB3 GLN 27 - HB3 PRO 43 lone 1 75 - 1 - HB2 GLN 27 - HB3 PRO 43 lone 1 74 - 1 - HB3 PRO 100 - HB3 PRO 43 lone 0 67 - 1 - HB3 GLU 101 - HB3 LYS 31 lone 0 73 - 1 - HB ILE 90 - HB3 PRO 43 lone 0 73 - 0 - HG3 PRO 100 - HB3 PRO 43 lone 0 66 - 1 - HG2 PRO 100 - HB3 PRO 43 lone 0 66 - 1 - HB2 GLU 54 - HB3 PRO 43 lone 0 61 - 0 - HG13 ILE 90 - HB3 PRO 43 lone 0 57 - 0 - HB3 GLU 63 - HB3 PRO 43 lone 0 42 - 0 - HB3 GLN 89 - HB3 PRO 43 lone 0 57 - 0 - HB VAL 6 - HB3 PRO 43 lone 0 68 - 0 - HB3 GLN 19 - HB3 PRO 43 lone 0 75 - 0 - HB3 GLU 101 - HB3 PRO 43 lone 0 48 - 0 - Peak 848 from cnoeabs.peaks (1.67, 1.67, 31.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 31 + HB3 LYS 31 OK 100 100 - 100 HB3 PRO 43 + HB3 PRO 43 OK 49 49 - 100 Peak 849 from cnoeabs.peaks (1.42, 1.67, 31.91 ppm; 3.00 A): 1 out of 20 assignments used, quality = 1.00: * HG2 LYS 31 + HB3 LYS 31 OK 100 100 - 100 - 3.0=100 HB2 LYS 88 - HB3 LYS 31 OK 25 73 - 35 - 3405=5, 3.0/3394=3...(14) HG LEU 70 - HB3 LYS 31 OK 25 100 - 26 - 871/3.0=3, 827/3.0=3...(10) HG2 LYS 31 - HB3 PRO 43 OK 16 75 - 22 - 859=5, 1.8/870=3...(8) HG13 ILE 11 - HB3 LYS 31 OK 15 100 - 15 - 827/3.0=2, 871/3.0=2...(7) HB ILE 77 - HB3 PRO 43 OK 11 39 - 29 - ~2444=4, 2436/1.8=3...(14) QB ALA 47 - HB3 PRO 43 OK 11 74 - 15 - 8313/4.5=7, 8304/1.8=6 HG LEU 70 - HB3 PRO 43 poor 8 74 - 11 - 2225/2.3=1 QB ALA 47 - HB3 LYS 31 lone 7 100 - 7 - ~7421=2, 827/3.0=1 HB3 LYS 52 - HB3 LYS 31 lone 7 81 - 9 - 871/3.0=1 HB2 LEU 36 - HB3 LYS 31 poor 7 68 - 10 - QB ALA 3 - HB3 LYS 31 lone 5 61 - 8 - 2.1/846=2, ~10=1 HB2 LYS 88 - HB3 PRO 43 lone 4 48 - 8 - 10072/1.8=2, ~10073=2...(4) QB ALA 57 - HB3 PRO 43 lone 4 65 - 6 - HG13 ILE 11 - HB3 PRO 43 lone 3 75 - 4 - QB ALA 57 - HB3 LYS 31 lone 2 94 - 2 - HB2 LEU 36 - HB3 PRO 43 lone 1 43 - 3 - HB ILE 77 - HB3 LYS 31 lone 1 61 - 1 - HB3 LYS 52 - HB3 PRO 43 lone 1 53 - 1 - QB ALA 3 - HB3 PRO 43 lone 0 39 - 0 - Peak 850 from cnoeabs.peaks (1.37, 1.67, 31.91 ppm; 2.99 A): 1 out of 20 assignments used, quality = 1.00: * HG3 LYS 31 + HB3 LYS 31 OK 100 100 - 100 - 3.0=100 HB2 LYS 88 - HB3 LYS 31 OK 34 91 - 38 - 3405=7, 861/3.0=3...(15) HD3 LYS 58 - HB3 LYS 31 OK 28 99 - 28 - 861/3.0=3, 839/1.8=3...(8) HD3 LYS 58 - HB3 PRO 43 OK 20 72 - 28 - 1820/2.3=3, 1.8/851=2...(10) HG3 LYS 31 - HB3 PRO 43 OK 17 75 - 22 - 870=5, 1.8/859=3...(9) HG LEU 83 - HB3 LYS 31 OK 11 93 - 12 - 2.1/10565=3, 3.0/11176=2...(4) QB ALA 3 - HB3 LYS 31 lone 10 96 - 10 - 2.1/846=2, 861/3.0=1...(5) HG LEU 83 - HB3 PRO 43 poor 9 64 - 14 - 2549/1.8=2, 3.0/11176=2...(9) HB3 LYS 52 - HB3 LYS 31 lone 8 85 - 9 - 861/3.0=1 HB2 LYS 88 - HB3 PRO 43 lone 6 62 - 9 - 10072/1.8=3, ~10073=2...(4) QB ALA 64 - HB3 LYS 31 lone 4 100 - 4 - HG3 LYS 84 - HB3 LYS 31 lone 4 100 - 4 - HD3 LYS 84 - HB3 LYS 31 lone 4 100 - 3 - QB ALA 64 - HB3 PRO 43 lone 2 74 - 3 - 9695/3.7=1 HG LEU 17 - HB3 LYS 31 lone 2 98 - 2 - HG3 LYS 84 - HB3 PRO 43 lone 2 74 - 2 - HD3 LYS 84 - HB3 PRO 43 lone 1 75 - 1 - HB3 LYS 52 - HB3 PRO 43 lone 1 57 - 1 - QB ALA 3 - HB3 PRO 43 lone 0 68 - 1 - HG LEU 17 - HB3 PRO 43 lone 0 70 - 0 - Peak 851 from cnoeabs.peaks (1.62, 1.67, 31.91 ppm; 2.53 A): 2 out of 25 assignments used, quality = 0.96: HD3 LYS 31 + HB3 LYS 31 OK 79 100 - 79 - 3.6=36, 1.8/881=9...(38) * HD2 LYS 31 + HB3 LYS 31 OK 79 100 - 79 - 3.6=36, 1.8/892=9...(38) HD2 LYS 58 - HB3 PRO 43 OK 16 75 - 22 - 892=3, 1.8/850=2...(7) HB2 LEU 70 - HB3 LYS 31 OK 15 94 - 16 - 1.8/847=2, 2.9/849=2...(6) HD2 LYS 58 - HB3 LYS 31 OK 15 100 - 15 - 1.8/850=3, 881=3...(7) HD2 LYS 31 - HB3 PRO 43 OK 13 75 - 18 - 881=2, 3.0/870=2...(4) HD3 LYS 31 - HB3 PRO 43 OK 13 75 - 18 - 881=2, 3.0/870=2...(4) HB2 ARG 44 - HB3 PRO 43 OK 13 75 - 17 - 6532/3.7=3, ~9251=2...(4) HB ILE 11 - HB3 LYS 31 lone 7 100 - 7 - 158/3.0=1, 2.9/849=1 HB2 LEU 70 - HB3 PRO 43 lone 6 65 - 9 - HB3 PRO 43 - HB3 LYS 31 lone 6 95 - 6 - HG13 ILE 67 - HB3 LYS 31 lone 3 84 - 4 - HB ILE 28 - HB3 LYS 31 lone 3 100 - 3 - HB2 ARG 44 - HB3 LYS 31 lone 3 100 - 3 - HB2 GLN 50 - HB3 PRO 43 lone 3 75 - 4 - HB2 GLN 50 - HB3 LYS 31 lone 2 100 - 2 - HG13 ILE 67 - HB3 PRO 43 lone 2 56 - 4 - HB ILE 11 - HB3 PRO 43 lone 2 73 - 2 - HB2 LEU 55 - HB3 LYS 31 lone 2 92 - 2 - HB ILE 28 - HB3 PRO 43 lone 1 74 - 1 - HB2 LEU 55 - HB3 PRO 43 lone 1 63 - 2 - HB3 LYS 13 - HB3 PRO 43 lone 1 59 - 2 - HB2 ARG 66 - HB3 LYS 31 lone 1 68 - 1 - HB2 ARG 66 - HB3 PRO 43 lone 1 43 - 2 - HB3 LYS 13 - HB3 LYS 31 lone 1 87 - 1 - Peak 852 from cnoeabs.peaks (1.62, 1.67, 31.91 ppm; 2.53 A): 2 out of 25 assignments used, quality = 0.96: * HD3 LYS 31 + HB3 LYS 31 OK 79 100 - 79 - 3.6=36, 1.8/881=9...(38) HD2 LYS 31 + HB3 LYS 31 OK 79 100 - 79 - 3.6=36, 1.8/892=9...(38) HD2 LYS 58 - HB3 PRO 43 OK 16 75 - 22 - 892=3, 1.8/850=2...(7) HB2 LEU 70 - HB3 LYS 31 OK 15 94 - 16 - 1.8/847=2, 2.9/849=2...(6) HD2 LYS 58 - HB3 LYS 31 OK 15 100 - 15 - 1.8/850=3, 881=3...(7) HD2 LYS 31 - HB3 PRO 43 OK 13 75 - 18 - 881=2, 3.0/870=2...(4) HD3 LYS 31 - HB3 PRO 43 OK 13 75 - 18 - 881=2, 3.0/870=2...(4) HB2 ARG 44 - HB3 PRO 43 OK 13 75 - 17 - 6532/3.7=3, ~9251=2...(4) HB ILE 11 - HB3 LYS 31 lone 7 100 - 7 - 158/3.0=1, 2.9/849=1 HB2 LEU 70 - HB3 PRO 43 lone 6 65 - 9 - HB3 PRO 43 - HB3 LYS 31 lone 6 95 - 6 - HG13 ILE 67 - HB3 LYS 31 lone 3 84 - 4 - HB ILE 28 - HB3 LYS 31 lone 3 100 - 3 - HB2 ARG 44 - HB3 LYS 31 lone 3 100 - 3 - HB2 GLN 50 - HB3 PRO 43 lone 3 75 - 4 - HB2 GLN 50 - HB3 LYS 31 lone 2 100 - 2 - HG13 ILE 67 - HB3 PRO 43 lone 2 56 - 4 - HB ILE 11 - HB3 PRO 43 lone 2 73 - 2 - HB2 LEU 55 - HB3 LYS 31 lone 2 92 - 2 - HB ILE 28 - HB3 PRO 43 lone 1 74 - 1 - HB2 LEU 55 - HB3 PRO 43 lone 1 63 - 2 - HB3 LYS 13 - HB3 PRO 43 lone 1 59 - 2 - HB2 ARG 66 - HB3 LYS 31 lone 1 68 - 1 - HB2 ARG 66 - HB3 PRO 43 lone 1 43 - 2 - HB3 LYS 13 - HB3 LYS 31 lone 1 87 - 1 - Peak 853 from cnoeabs.peaks (2.94, 1.67, 31.91 ppm; 5.22 A): 2 out of 26 assignments used, quality = 1.00: HE3 LYS 31 + HB3 LYS 31 OK 100 100 - 100 - 5.2=100 * HE2 LYS 31 + HB3 LYS 31 OK 100 100 - 100 - 5.2=100 HE2 LYS 52 - HB3 LYS 31 OK 26 100 - 26 - 865/3.0=4, 876/3.0=4...(14) HE3 LYS 31 - HB3 PRO 43 OK 25 75 - 34 - 3.9/870=4, 3.9/859=4...(15) HE2 LYS 31 - HB3 PRO 43 OK 25 75 - 34 - 3.9/870=4, 3.9/859=4...(15) HD2 ARG 44 - HB3 LYS 31 OK 14 82 - 17 - 864/3.0=1, 1298/3.6=1...(10) HD3 ARG 44 - HB3 LYS 31 OK 14 81 - 17 - 1298/3.6=1, 1298/3.6=1...(10) HD2 ARG 44 - HB3 PRO 43 OK 14 55 - 25 - 6536/3.7=8, 3.5/852=2...(11) HD3 ARG 44 - HB3 PRO 43 OK 13 53 - 25 - 6536/3.7=8, 3.5/852=2...(11) HB3 PHE 104 - HB3 LYS 31 OK 11 100 - 11 - HB2 PHE 104 - HB3 LYS 31 OK 11 99 - 11 - HB3 ASP 82 - HB3 LYS 31 lone 5 100 - 5 - HD3 ARG 66 - HB3 LYS 31 lone 5 65 - 7 - HB2 ASN 71 - HB3 LYS 31 lone 5 100 - 5 - HD3 ARG 66 - HB3 PRO 43 lone 4 42 - 10 - ~9726=2, 9727/3.0=1...(4) HB3 ASP 82 - HB3 PRO 43 lone 4 75 - 5 - 10247/1.8=2, ~10404=1 HB2 TRP 60 - HB3 LYS 31 lone 4 87 - 4 - HB2 ASN 71 - HB3 PRO 43 lone 3 74 - 4 - HE2 LYS 52 - HB3 PRO 43 lone 3 74 - 4 - HB3 PHE 104 - HB3 PRO 43 lone 3 74 - 4 - 10247/1.8=1 HB2 PHE 104 - HB3 PRO 43 lone 3 73 - 4 - 10247/1.8=1 HB3 HIS 111 - HB3 LYS 31 lone 2 100 - 2 - HB2 TRP 60 - HB3 PRO 43 lone 2 59 - 3 - HB3 ASN 78 - HB3 LYS 31 lone 1 61 - 2 - HB3 ASN 78 - HB3 PRO 43 lone 1 39 - 3 - HB3 HIS 111 - HB3 PRO 43 lone 1 73 - 2 - Peak 854 from cnoeabs.peaks (2.94, 1.67, 31.91 ppm; 5.22 A): 2 out of 26 assignments used, quality = 1.00: * HE3 LYS 31 + HB3 LYS 31 OK 100 100 - 100 - 5.2=100 HE2 LYS 31 + HB3 LYS 31 OK 100 100 - 100 - 5.2=100 HE2 LYS 52 - HB3 LYS 31 OK 26 100 - 26 - 865/3.0=4, 876/3.0=4...(14) HE3 LYS 31 - HB3 PRO 43 OK 25 75 - 34 - 3.9/870=4, 3.9/859=4...(15) HE2 LYS 31 - HB3 PRO 43 OK 25 75 - 34 - 3.9/870=4, 3.9/859=4...(15) HD2 ARG 44 - HB3 LYS 31 OK 14 82 - 17 - 864/3.0=1, 1298/3.6=1...(10) HD3 ARG 44 - HB3 LYS 31 OK 14 81 - 17 - 1298/3.6=1, 1298/3.6=1...(10) HD2 ARG 44 - HB3 PRO 43 OK 14 55 - 25 - 6536/3.7=8, 3.5/852=2...(11) HD3 ARG 44 - HB3 PRO 43 OK 13 53 - 25 - 6536/3.7=8, 3.5/852=2...(11) HB3 PHE 104 - HB3 LYS 31 OK 11 100 - 11 - HB2 PHE 104 - HB3 LYS 31 OK 11 99 - 11 - HB3 ASP 82 - HB3 LYS 31 lone 5 100 - 5 - HD3 ARG 66 - HB3 LYS 31 lone 5 65 - 7 - HB2 ASN 71 - HB3 LYS 31 lone 5 100 - 5 - HD3 ARG 66 - HB3 PRO 43 lone 4 42 - 10 - ~9726=2, 9727/3.0=1...(4) HB3 ASP 82 - HB3 PRO 43 lone 4 75 - 5 - 10247/1.8=2, ~10404=1 HB2 TRP 60 - HB3 LYS 31 lone 4 87 - 4 - HB2 ASN 71 - HB3 PRO 43 lone 3 74 - 4 - HE2 LYS 52 - HB3 PRO 43 lone 3 74 - 4 - HB3 PHE 104 - HB3 PRO 43 lone 3 74 - 4 - 10247/1.8=1 HB2 PHE 104 - HB3 PRO 43 lone 3 73 - 4 - 10247/1.8=1 HB3 HIS 111 - HB3 LYS 31 lone 2 100 - 2 - HB2 TRP 60 - HB3 PRO 43 lone 2 59 - 3 - HB3 ASN 78 - HB3 LYS 31 lone 1 61 - 2 - HB3 ASN 78 - HB3 PRO 43 lone 1 39 - 3 - HB3 HIS 111 - HB3 PRO 43 lone 1 73 - 2 - Peak 855 from cnoeabs.peaks (8.00, 1.67, 31.91 ppm; 4.72 A): 1 out of 8 assignments used, quality = 1.00: * H GLY 32 + HB3 LYS 31 OK 100 100 - 100 - 4.6=100 HD22 ASN 68 - HB3 LYS 31 OK 32 99 - 33 - 877/3.0=10, 866/3.0=7...(7) H GLY 32 - HB3 PRO 43 OK 13 75 - 17 - 6405=4, 3.6/846=4...(5) HD22 ASN 68 - HB3 PRO 43 poor 7 72 - 10 - 6914/3.7=6, ~9777=1 HD22 ASN 85 - HB3 LYS 31 lone 4 81 - 5 - H GLN 96 - HB3 LYS 31 lone 2 70 - 3 - HD22 ASN 85 - HB3 PRO 43 lone 1 53 - 2 - H GLN 96 - HB3 PRO 43 lone 1 45 - 1 - Peak 857 from cnoeabs.peaks (4.31, 1.42, 24.63 ppm; 3.09 A): 1 out of 5 assignments used, quality = 0.85: * HA LYS 31 + HG2 LYS 31 OK 85 100 - 85 - 3.9=51, 828/1.8=22...(16) HA ALA 3 - HG2 LYS 31 poor 10 79 - 13 - 10/1.8=3, 846/3.0=2...(5) HA GLN 86 - HG2 LYS 31 lone 7 100 - 7 - 846/3.0=2, 835/3.0=1 HA ASN 87 - HG2 LYS 31 lone 4 77 - 5 - 846/3.0=1 HA THR 5 - HG2 LYS 31 lone 4 85 - 4 - 8661/3.0=1 Peak 858 from cnoeabs.peaks (1.98, 1.42, 24.63 ppm; 2.98 A): 1 out of 18 assignments used, quality = 1.00: * HB2 LYS 31 + HG2 LYS 31 OK 100 100 - 100 - 3.0=100 HB3 LEU 70 - HG2 LYS 31 OK 22 77 - 29 - 1.8/863=3, 3.1/2234=2...(11) HB3 GLN 27 - HG2 LYS 31 OK 17 100 - 17 - 838=2, 837/3.0=2...(6) HB2 GLN 27 - HG2 LYS 31 OK 17 100 - 17 - 838=2, 837/3.0=2...(6) HB3 PRO 100 - HG2 LYS 31 OK 11 96 - 12 - 838=2, 837/3.0=2...(4) HB VAL 69 - HG2 LYS 31 lone 9 100 - 9 - 2.1/9813=1, ~11217=1, 4.4/6949=1 HG3 PRO 100 - HG2 LYS 31 lone 9 95 - 9 - 2.3/838=1, 847/3.0=1 HG2 PRO 100 - HG2 LYS 31 lone 9 95 - 9 - 2.3/838=1, 847/3.0=1 HB ILE 90 - HG2 LYS 31 lone 7 99 - 7 - HG13 ILE 90 - HG2 LYS 31 lone 6 85 - 7 - HB2 GLU 54 - HG2 LYS 31 lone 2 90 - 2 - HB3 GLU 63 - HG2 LYS 31 lone 2 65 - 3 - HB3 GLN 89 - HG2 LYS 31 lone 2 85 - 2 - HB2 GLU 94 - HG2 LYS 31 lone 2 100 - 2 - HB VAL 6 - HG2 LYS 31 lone 1 96 - 2 - HB2 GLN 72 - HG2 LYS 31 lone 1 98 - 1 - HB3 GLN 19 - HG2 LYS 31 lone 1 100 - 1 - HB3 GLU 101 - HG2 LYS 31 lone 1 73 - 1 - Peak 859 from cnoeabs.peaks (1.67, 1.42, 24.63 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 31 + HG2 LYS 31 OK 100 100 - 100 - 3.0=100 HB3 LYS 88 - HG2 LYS 31 OK 34 95 - 36 - 1.8/861=5, 3415/1.8=4...(17) HB3 PRO 43 - HG2 LYS 31 OK 15 75 - 19 - 849=3, 850/1.8=2...(8) HB VAL 25 - HG2 LYS 31 lone 4 68 - 5 - Peak 860 from cnoeabs.peaks (1.42, 1.42, 24.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 31 + HG2 LYS 31 OK 100 100 - 100 Peak 861 from cnoeabs.peaks (1.37, 1.42, 24.63 ppm; 2.40 A): 1 out of 10 assignments used, quality = 1.00: * HG3 LYS 31 + HG2 LYS 31 OK 100 100 - 100 - 1.8=100 HD3 LYS 58 - HG2 LYS 31 OK 19 99 - 19 - 1.8/862=2, 850/3.0=2...(8) HB2 LYS 88 - HG2 LYS 31 OK 18 91 - 20 - 1.8/859=5, ~870=3...(6) HB3 LYS 52 - HG2 LYS 31 lone 8 85 - 9 - QB ALA 3 - HG2 LYS 31 lone 6 96 - 7 - 2.1/857=2, ~10=1 HG LEU 83 - HG2 LYS 31 lone 5 93 - 5 - QB ALA 64 - HG2 LYS 31 lone 2 100 - 2 - HD3 LYS 84 - HG2 LYS 31 lone 2 100 - 2 - HG3 LYS 84 - HG2 LYS 31 lone 2 100 - 2 - HG LEU 17 - HG2 LYS 31 lone 1 98 - 1 - Peak 862 from cnoeabs.peaks (1.62, 1.42, 24.63 ppm; 2.59 A): 2 out of 13 assignments used, quality = 0.98: * HD2 LYS 31 + HG2 LYS 31 OK 86 100 - 86 - 3.0=67, 4.7/857=6...(26) HD3 LYS 31 + HG2 LYS 31 OK 86 100 - 86 - 3.0=67, 4.7/857=6...(26) HB2 LEU 70 - HG2 LYS 31 OK 19 94 - 21 - 1.8/858=3, 3.1/2234=2...(7) HD2 LYS 58 - HG2 LYS 31 OK 18 100 - 19 - 1.8/861=4, 893=2...(5) HB ILE 11 - HG2 LYS 31 OK 12 100 - 12 - 158=2, 2.1/166=1, 2.9/174=1 HB3 PRO 43 - HG2 LYS 31 lone 9 95 - 9 - HG13 ILE 67 - HG2 LYS 31 lone 6 84 - 7 - HB2 GLN 50 - HG2 LYS 31 lone 5 100 - 5 - HB2 ARG 44 - HG2 LYS 31 lone 4 100 - 4 - HB ILE 28 - HG2 LYS 31 lone 4 100 - 4 - HB2 LEU 55 - HG2 LYS 31 lone 3 92 - 3 - HB2 ARG 66 - HG2 LYS 31 lone 1 68 - 2 - HB3 LYS 13 - HG2 LYS 31 lone 1 87 - 1 - Peak 863 from cnoeabs.peaks (1.62, 1.42, 24.63 ppm; 2.59 A): 2 out of 13 assignments used, quality = 0.98: HD2 LYS 31 + HG2 LYS 31 OK 86 100 - 86 - 3.0=67, 4.7/857=6...(26) * HD3 LYS 31 + HG2 LYS 31 OK 86 100 - 86 - 3.0=67, 4.7/857=6...(26) HB2 LEU 70 - HG2 LYS 31 OK 19 94 - 21 - 1.8/858=3, 3.1/2234=2...(7) HD2 LYS 58 - HG2 LYS 31 OK 18 100 - 19 - 1.8/861=4, 893=2...(5) HB ILE 11 - HG2 LYS 31 OK 12 100 - 12 - 158=2, 2.1/166=1, 2.9/174=1 HB3 PRO 43 - HG2 LYS 31 lone 9 95 - 9 - HG13 ILE 67 - HG2 LYS 31 lone 6 84 - 7 - HB2 GLN 50 - HG2 LYS 31 lone 5 100 - 5 - HB2 ARG 44 - HG2 LYS 31 lone 4 100 - 4 - HB ILE 28 - HG2 LYS 31 lone 4 100 - 4 - HB2 LEU 55 - HG2 LYS 31 lone 3 92 - 3 - HB2 ARG 66 - HG2 LYS 31 lone 1 68 - 2 - HB3 LYS 13 - HG2 LYS 31 lone 1 87 - 1 - Peak 864 from cnoeabs.peaks (2.94, 1.42, 24.63 ppm; 3.47 A): 2 out of 13 assignments used, quality = 1.00: HE3 LYS 31 + HG2 LYS 31 OK 94 100 - 94 - 3.9=70, 3.0/862=12...(38) * HE2 LYS 31 + HG2 LYS 31 OK 94 100 - 94 - 3.9=70, 3.0/862=12...(38) HE2 LYS 52 - HG2 LYS 31 OK 20 100 - 21 - 904=2, 905/1.8=2...(10) HD2 ARG 44 - HG2 LYS 31 lone 7 82 - 9 - HD3 ARG 44 - HG2 LYS 31 lone 7 81 - 9 - HB2 ASN 71 - HG2 LYS 31 lone 4 100 - 4 - 4.1/6963=2 HB3 PHE 104 - HG2 LYS 31 lone 4 100 - 4 - HB2 PHE 104 - HG2 LYS 31 lone 4 99 - 4 - HD3 ARG 66 - HG2 LYS 31 lone 3 65 - 4 - HB3 ASP 82 - HG2 LYS 31 lone 2 100 - 2 - HB2 TRP 60 - HG2 LYS 31 lone 1 87 - 2 - HB3 HIS 111 - HG2 LYS 31 lone 1 100 - 1 - HB3 ASN 78 - HG2 LYS 31 lone 1 61 - 1 - Peak 865 from cnoeabs.peaks (2.94, 1.42, 24.63 ppm; 3.47 A): 2 out of 13 assignments used, quality = 1.00: * HE3 LYS 31 + HG2 LYS 31 OK 94 100 - 94 - 3.9=70, 3.0/862=12...(38) HE2 LYS 31 + HG2 LYS 31 OK 94 100 - 94 - 3.9=70, 3.0/862=12...(38) HE2 LYS 52 - HG2 LYS 31 OK 20 100 - 21 - 904=2, 905/1.8=2...(10) HD2 ARG 44 - HG2 LYS 31 lone 7 82 - 9 - HD3 ARG 44 - HG2 LYS 31 lone 7 81 - 9 - HB2 ASN 71 - HG2 LYS 31 lone 4 100 - 4 - 4.1/6963=2 HB3 PHE 104 - HG2 LYS 31 lone 4 100 - 4 - HB2 PHE 104 - HG2 LYS 31 lone 4 99 - 4 - HD3 ARG 66 - HG2 LYS 31 lone 3 65 - 4 - HB3 ASP 82 - HG2 LYS 31 lone 2 100 - 2 - HB2 TRP 60 - HG2 LYS 31 lone 1 87 - 2 - HB3 HIS 111 - HG2 LYS 31 lone 1 100 - 1 - HB3 ASN 78 - HG2 LYS 31 lone 1 61 - 1 - Peak 866 from cnoeabs.peaks (8.00, 1.42, 24.63 ppm; 6.00 A): 2 out of 4 assignments used, quality = 0.91: * H GLY 32 + HG2 LYS 31 OK 84 100 - 84 - 6403/3.9=42, 6405/3.0=37...(6) HD22 ASN 68 + HG2 LYS 31 OK 43 99 - 43 - 9775/1.8=10, 855/3.0=9...(9) HD22 ASN 85 - HG2 LYS 31 lone 5 81 - 6 - 855/3.0=1 H GLN 96 - HG2 LYS 31 lone 3 70 - 5 - Peak 868 from cnoeabs.peaks (4.31, 1.37, 24.63 ppm; 3.14 A): 2 out of 5 assignments used, quality = 0.87: * HA LYS 31 + HG3 LYS 31 OK 85 100 - 85 - 3.9=54, 826/3.0=20...(15) HA ALA 3 + HG3 LYS 31 OK 11 79 - 14 - 10=4, 846/3.0=2...(4) HA GLN 86 - HG3 LYS 31 lone 8 100 - 8 - 846/3.0=2, 835/3.0=1 HA ASN 87 - HG3 LYS 31 lone 5 77 - 6 - 3.6/7556=2, 846/3.0=1 HA THR 5 - HG3 LYS 31 lone 4 85 - 4 - 8661/3.0=1 Peak 869 from cnoeabs.peaks (1.98, 1.37, 24.63 ppm; 3.00 A): 1 out of 18 assignments used, quality = 1.00: * HB2 LYS 31 + HG3 LYS 31 OK 100 100 - 100 - 3.0=100 HB3 LEU 70 - HG3 LYS 31 OK 22 77 - 28 - 2.9/871=3, 1.8/873=3...(10) HB3 GLN 27 - HG3 LYS 31 OK 17 100 - 17 - 839=3, 837/3.0=2...(5) HB2 GLN 27 - HG3 LYS 31 OK 17 100 - 17 - 839=3, 837/3.0=2...(5) HB3 PRO 100 - HG3 LYS 31 OK 12 96 - 12 - 839=2, 837/3.0=2...(4) HG2 PRO 100 - HG3 LYS 31 lone 9 95 - 9 - 2.3/839=1, 847/3.0=1 HG3 PRO 100 - HG3 LYS 31 lone 9 95 - 9 - 2.3/839=1, 847/3.0=1 HB VAL 69 - HG3 LYS 31 lone 8 100 - 8 - 2.1/11217=2 HB ILE 90 - HG3 LYS 31 lone 7 99 - 7 - HG13 ILE 90 - HG3 LYS 31 lone 5 85 - 6 - HB3 GLU 63 - HG3 LYS 31 lone 3 65 - 5 - HB3 GLN 89 - HG3 LYS 31 lone 2 85 - 2 - HB2 GLU 54 - HG3 LYS 31 lone 2 90 - 2 - HB2 GLU 94 - HG3 LYS 31 lone 2 100 - 2 - HB VAL 6 - HG3 LYS 31 lone 2 96 - 2 - HB2 GLN 72 - HG3 LYS 31 lone 2 98 - 2 - HB3 GLN 19 - HG3 LYS 31 lone 1 100 - 1 - HB3 GLU 101 - HG3 LYS 31 lone 1 73 - 1 - Peak 870 from cnoeabs.peaks (1.67, 1.37, 24.63 ppm; 3.00 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 31 + HG3 LYS 31 OK 100 100 - 100 - 3.0=100 HB3 LYS 88 - HG3 LYS 31 OK 36 95 - 38 - 3415=4, 1.8/871=4...(18) HB3 PRO 43 - HG3 LYS 31 OK 15 75 - 20 - 850=3, 849/1.8=2...(9) HB VAL 25 - HG3 LYS 31 lone 3 68 - 5 - Peak 871 from cnoeabs.peaks (1.42, 1.37, 24.63 ppm; 2.40 A): 1 out of 10 assignments used, quality = 1.00: * HG2 LYS 31 + HG3 LYS 31 OK 100 100 - 100 - 1.8=100 HG LEU 70 - HG3 LYS 31 OK 17 100 - 18 - 2.9/869=1, 849/3.0=1...(8) HB2 LYS 88 - HG3 LYS 31 OK 14 73 - 20 - 1.8/870=5, ~859=3...(5) HG13 ILE 11 - HG3 LYS 31 lone 10 100 - 10 - HB3 LYS 52 - HG3 LYS 31 lone 7 81 - 9 - HB2 LEU 36 - HG3 LYS 31 lone 5 68 - 8 - 3.1/10873=2, 3.1/10874=1 QB ALA 47 - HG3 LYS 31 lone 4 100 - 4 - QB ALA 3 - HG3 LYS 31 lone 3 61 - 5 - 2.1/10=2 QB ALA 57 - HG3 LYS 31 lone 3 94 - 3 - 3.7/6752=1 HB ILE 77 - HG3 LYS 31 lone 1 61 - 1 - Peak 872 from cnoeabs.peaks (1.37, 1.37, 24.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + HG3 LYS 31 OK 100 100 - 100 Peak 873 from cnoeabs.peaks (1.62, 1.37, 24.63 ppm; 2.57 A): 2 out of 13 assignments used, quality = 0.98: * HD2 LYS 31 + HG3 LYS 31 OK 85 100 - 85 - 3.0=66, 881/3.0=6...(25) HD3 LYS 31 + HG3 LYS 31 OK 85 100 - 85 - 3.0=66, 892/3.0=6...(25) HD2 LYS 58 - HG3 LYS 31 OK 22 100 - 22 - 3.0/1789=2, 1811=2...(9) HB2 LEU 70 - HG3 LYS 31 OK 19 94 - 20 - 1.8/869=2, 2.9/871=2...(6) HB ILE 11 - HG3 LYS 31 lone 9 100 - 9 - 158/1.8=2, 2.9/871=1 HB3 PRO 43 - HG3 LYS 31 lone 9 95 - 10 - 2.3/1800=1 HG13 ILE 67 - HG3 LYS 31 lone 6 84 - 8 - 2.1/8431=1 HB2 GLN 50 - HG3 LYS 31 lone 5 100 - 5 - HB2 ARG 44 - HG3 LYS 31 lone 4 100 - 4 - HB ILE 28 - HG3 LYS 31 lone 3 100 - 3 - HB2 LEU 55 - HG3 LYS 31 lone 3 92 - 3 - HB2 ARG 66 - HG3 LYS 31 lone 2 68 - 2 - HB3 LYS 13 - HG3 LYS 31 lone 1 87 - 1 - Peak 874 from cnoeabs.peaks (1.62, 1.37, 24.63 ppm; 2.57 A): 2 out of 13 assignments used, quality = 0.98: HD2 LYS 31 + HG3 LYS 31 OK 85 100 - 85 - 3.0=66, 881/3.0=6...(25) * HD3 LYS 31 + HG3 LYS 31 OK 85 100 - 85 - 3.0=66, 892/3.0=6...(25) HD2 LYS 58 - HG3 LYS 31 OK 22 100 - 22 - 3.0/1789=2, 1811=2...(9) HB2 LEU 70 - HG3 LYS 31 OK 19 94 - 20 - 1.8/869=2, 2.9/871=2...(6) HB ILE 11 - HG3 LYS 31 lone 9 100 - 9 - 158/1.8=2, 2.9/871=1 HB3 PRO 43 - HG3 LYS 31 lone 9 95 - 10 - 2.3/1800=1 HG13 ILE 67 - HG3 LYS 31 lone 6 84 - 8 - 2.1/8431=1 HB2 GLN 50 - HG3 LYS 31 lone 5 100 - 5 - HB2 ARG 44 - HG3 LYS 31 lone 4 100 - 4 - HB ILE 28 - HG3 LYS 31 lone 3 100 - 3 - HB2 LEU 55 - HG3 LYS 31 lone 3 92 - 3 - HB2 ARG 66 - HG3 LYS 31 lone 2 68 - 2 - HB3 LYS 13 - HG3 LYS 31 lone 1 87 - 1 - Peak 875 from cnoeabs.peaks (2.94, 1.37, 24.63 ppm; 3.44 A): 2 out of 13 assignments used, quality = 1.00: HE3 LYS 31 + HG3 LYS 31 OK 93 100 - 93 - 3.9=68, 3.0/873=12...(37) * HE2 LYS 31 + HG3 LYS 31 OK 93 100 - 93 - 3.9=68, 3.0/873=12...(37) HE2 LYS 52 - HG3 LYS 31 OK 19 100 - 19 - 916=2, 1.8/3300=2...(7) HD2 ARG 44 - HG3 LYS 31 lone 7 82 - 9 - HD3 ARG 44 - HG3 LYS 31 lone 7 81 - 9 - HB2 TRP 60 - HG3 LYS 31 lone 4 87 - 5 - 5.3/9596=1 HB3 PHE 104 - HG3 LYS 31 lone 4 100 - 4 - HB2 PHE 104 - HG3 LYS 31 lone 4 99 - 4 - HD3 ARG 66 - HG3 LYS 31 lone 3 65 - 4 - HB3 ASP 82 - HG3 LYS 31 lone 3 100 - 2 - HB2 ASN 71 - HG3 LYS 31 lone 2 100 - 2 - HB3 HIS 111 - HG3 LYS 31 lone 1 100 - 1 - HB3 ASN 78 - HG3 LYS 31 lone 1 61 - 1 - Peak 876 from cnoeabs.peaks (2.94, 1.37, 24.63 ppm; 3.44 A): 2 out of 13 assignments used, quality = 1.00: * HE3 LYS 31 + HG3 LYS 31 OK 93 100 - 93 - 3.9=68, 3.0/873=12...(37) HE2 LYS 31 + HG3 LYS 31 OK 93 100 - 93 - 3.9=68, 3.0/873=12...(37) HE2 LYS 52 - HG3 LYS 31 OK 19 100 - 19 - 916=2, 1.8/3300=2...(7) HD2 ARG 44 - HG3 LYS 31 lone 7 82 - 9 - HD3 ARG 44 - HG3 LYS 31 lone 7 81 - 9 - HB2 TRP 60 - HG3 LYS 31 lone 4 87 - 5 - 5.3/9596=1 HB3 PHE 104 - HG3 LYS 31 lone 4 100 - 4 - HB2 PHE 104 - HG3 LYS 31 lone 4 99 - 4 - HD3 ARG 66 - HG3 LYS 31 lone 3 65 - 4 - HB3 ASP 82 - HG3 LYS 31 lone 3 100 - 2 - HB2 ASN 71 - HG3 LYS 31 lone 2 100 - 2 - HB3 HIS 111 - HG3 LYS 31 lone 1 100 - 1 - HB3 ASN 78 - HG3 LYS 31 lone 1 61 - 1 - Peak 877 from cnoeabs.peaks (8.00, 1.37, 24.63 ppm; 5.06 A): 2 out of 4 assignments used, quality = 0.87: * H GLY 32 + HG3 LYS 31 OK 78 100 - 78 - 6403/3.9=37, 6405/3.0=32...(6) HD22 ASN 68 + HG3 LYS 31 OK 41 99 - 41 - 9775=10, 1.7/9770=9...(10) HD22 ASN 85 - HG3 LYS 31 lone 4 81 - 5 - H GLN 96 - HG3 LYS 31 lone 3 70 - 4 - Peak 879 from cnoeabs.peaks (4.31, 1.62, 28.68 ppm; 3.53 A): 2 out of 25 assignments used, quality = 0.99: HA LYS 31 + HD3 LYS 31 OK 91 100 - 91 - 4.7=44, 857/3.0=24...(23) * HA LYS 31 + HD2 LYS 31 OK 91 100 - 91 - 4.7=44, 857/3.0=24...(23) HA LYS 31 - HD2 LYS 58 OK 20 98 - 20 - 828/1.8=5, 829=3...(8) HA GLN 86 - HD3 LYS 31 OK 11 100 - 11 - 868/3.0=2, 857/3.0=2...(4) HA GLN 86 - HD2 LYS 31 OK 11 100 - 11 - 868/3.0=2, 857/3.0=2...(4) HA ALA 3 - HD2 LYS 31 OK 11 79 - 13 - 868/3.0=3, 857/3.0=3...(4) HA ALA 3 - HD3 LYS 31 OK 11 79 - 13 - 868/3.0=3, 857/3.0=3...(4) HA GLN 86 - HG13 ILE 67 lone 7 84 - 8 - 3328/3.0=2 HA ASN 87 - HD3 LYS 31 lone 6 77 - 7 - 868/3.0=1, 857/3.0=1...(4) HA ASN 87 - HD2 LYS 31 lone 6 77 - 7 - 868/3.0=1, 857/3.0=1...(4) HA THR 5 - HD2 LYS 31 lone 6 85 - 6 - 8661/3.6=2, 857/3.0=1, 868/3.0=1 HA THR 5 - HD3 LYS 31 lone 6 85 - 6 - 8661/3.6=2, 857/3.0=1, 868/3.0=1 HA LYS 31 - HG13 ILE 67 lone 5 84 - 6 - 9095/2.1=2 HA ASN 87 - HB2 GLN 50 lone 4 77 - 6 - 3376/4.0=4, 3.6/1402=2 HA LYS 31 - HB2 GLN 50 lone 4 100 - 4 - HA GLN 86 - HB2 GLN 50 lone 4 100 - 4 - ~10021=1 HA GLN 86 - HD2 LYS 58 lone 3 98 - 4 - HA ASN 87 - HD2 LYS 58 lone 2 72 - 2 - HA ASN 87 - HG13 ILE 67 lone 2 58 - 3 - HA THR 5 - HD2 LYS 58 lone 1 81 - 1 - HA ALA 3 - HD2 LYS 58 lone 1 74 - 1 - HA THR 5 - HB2 GLN 50 lone 1 85 - 1 - HA ALA 3 - HG13 ILE 67 lone 1 59 - 1 - HA THR 5 - HG13 ILE 67 lone 0 65 - 1 - HA ALA 3 - HB2 GLN 50 lone 0 79 - 1 - Peak 880 from cnoeabs.peaks (1.98, 1.62, 28.68 ppm; 3.21 A): 2 out of 90 assignments used, quality = 1.00: * HB2 LYS 31 + HD2 LYS 31 OK 96 100 - 96 - 3.6=73, 1.8/892=13...(43) HB2 LYS 31 + HD3 LYS 31 OK 96 100 - 96 - 3.6=73, 1.8/892=13...(43) HB3 LEU 70 - HG13 ILE 67 OK 30 58 - 52 - ~10468=8, ~8429=5...(27) HB3 LEU 70 - HD3 LYS 31 OK 27 77 - 36 - 858/3.0=3, 869/3.0=3...(17) HB3 LEU 70 - HD2 LYS 31 OK 27 77 - 36 - 858/3.0=3, 869/3.0=3...(17) HB VAL 69 - HG13 ILE 67 OK 26 82 - 32 - ~2135=4, ~2119=4...(16) HB2 LYS 31 - HD2 LYS 58 OK 24 98 - 24 - 839/1.8=3, 3.0/873=3...(10) HB3 GLU 63 - HG13 ILE 67 OK 21 48 - 43 - ~10469=5, ~9750=4...(19) HB3 GLN 27 - HD2 LYS 31 OK 19 100 - 19 - 869/3.0=2, 858/3.0=2...(9) HB3 GLN 27 - HD3 LYS 31 OK 19 100 - 19 - 869/3.0=2, 858/3.0=2...(9) HB2 GLN 27 - HD3 LYS 31 OK 19 100 - 19 - 869/3.0=2, 858/3.0=2...(9) HB2 GLN 27 - HD2 LYS 31 OK 19 100 - 19 - 869/3.0=2, 858/3.0=2...(9) HB3 GLN 27 - HG13 ILE 67 OK 11 84 - 13 - ~10469=2, 4.6/6359=2 HB2 GLN 27 - HG13 ILE 67 OK 11 83 - 13 - ~10469=2, 4.6/6359=2 HB VAL 69 - HD2 LYS 58 poor 10 97 - 10 - ~11217=2, ~9805=1 HB VAL 69 - HD3 LYS 31 lone 9 100 - 9 - 858/3.0=1 HB VAL 69 - HD2 LYS 31 lone 9 100 - 9 - 858/3.0=1 HB3 PRO 100 - HD3 LYS 31 lone 9 96 - 9 - 837/3.6=2, 869/3.0=1...(4) HB3 PRO 100 - HD2 LYS 31 lone 9 96 - 9 - 837/3.6=2, 869/3.0=1...(4) HG3 PRO 100 - HD3 LYS 31 lone 8 95 - 9 - 869/3.0=1, 858/3.0=1 HG3 PRO 100 - HD2 LYS 31 lone 8 95 - 9 - 869/3.0=1, 858/3.0=1 HG2 PRO 100 - HD3 LYS 31 lone 8 95 - 9 - 869/3.0=1, 858/3.0=1 HG2 PRO 100 - HD2 LYS 31 lone 8 95 - 9 - 869/3.0=1, 858/3.0=1 HB VAL 6 - HD2 LYS 58 lone 8 92 - 9 - ~1816=2, ~8667=1...(4) HB ILE 90 - HG13 ILE 67 lone 8 82 - 9 - HB2 GLN 27 - HB2 GLN 50 lone 7 100 - 7 - HB3 GLN 27 - HB2 GLN 50 lone 7 100 - 7 - HB ILE 90 - HD3 LYS 31 lone 7 99 - 7 - HB ILE 90 - HD2 LYS 31 lone 7 99 - 7 - HB3 LEU 70 - HD2 LYS 58 lone 6 72 - 8 - HB2 LYS 31 - HG13 ILE 67 lone 6 84 - 7 - HB3 GLN 27 - HD2 LYS 58 lone 6 98 - 6 - HB2 GLN 27 - HD2 LYS 58 lone 6 97 - 6 - HB VAL 69 - HB2 GLN 50 lone 6 100 - 6 - 2176/4.6=3 HG13 ILE 90 - HD3 LYS 31 lone 6 85 - 7 - HG13 ILE 90 - HD2 LYS 31 lone 6 85 - 7 - HB3 GLU 63 - HD2 LYS 58 lone 6 61 - 9 - ~9677=1, ~9565=1 HB2 GLU 54 - HD2 LYS 58 lone 5 85 - 7 - ~8347=1 HG13 ILE 90 - HG13 ILE 67 lone 5 65 - 8 - HB2 GLU 94 - HG13 ILE 67 lone 5 84 - 6 - HB3 LEU 70 - HB2 GLN 50 lone 5 77 - 6 - HB3 GLN 19 - HB2 GLN 50 lone 4 100 - 4 - HB2 LYS 31 - HB2 GLN 50 lone 4 100 - 4 - HB ILE 90 - HD2 LYS 58 lone 4 96 - 4 - HG13 ILE 90 - HD2 LYS 58 lone 3 81 - 4 - HB3 PRO 100 - HB2 GLN 50 lone 3 96 - 3 - HB2 GLU 54 - HG13 ILE 67 lone 3 69 - 5 - HG3 PRO 100 - HB2 GLN 50 lone 3 95 - 3 - HG2 PRO 100 - HB2 GLN 50 lone 3 95 - 3 - HB3 GLU 63 - HD3 LYS 31 lone 2 65 - 4 - HB3 GLU 63 - HD2 LYS 31 lone 2 65 - 4 - HB2 GLU 94 - HD2 LYS 58 lone 2 98 - 2 - HB3 GLN 19 - HD3 LYS 31 lone 2 100 - 2 - HB3 GLN 19 - HD2 LYS 31 lone 2 100 - 2 - HB2 GLU 54 - HB2 GLN 50 lone 2 89 - 2 - HB2 GLU 54 - HD2 LYS 31 lone 2 90 - 2 - HB2 GLU 54 - HD3 LYS 31 lone 2 90 - 2 - HB VAL 6 - HD2 LYS 31 lone 2 96 - 2 - HB VAL 6 - HD3 LYS 31 lone 2 96 - 2 - HB2 GLN 72 - HD2 LYS 31 lone 2 98 - 2 - HB2 GLN 72 - HD3 LYS 31 lone 2 98 - 2 - HB2 GLU 94 - HD2 LYS 31 lone 2 100 - 2 - HB2 GLU 94 - HD3 LYS 31 lone 2 100 - 2 - HB ILE 90 - HB2 GLN 50 lone 2 99 - 2 - HB3 GLN 89 - HD3 LYS 31 lone 2 85 - 2 - HB3 GLN 89 - HD2 LYS 31 lone 2 85 - 2 - HG13 ILE 90 - HB2 GLN 50 lone 1 85 - 2 - HB3 GLU 63 - HB2 GLN 50 lone 1 65 - 2 - HB3 PRO 100 - HG13 ILE 67 lone 1 76 - 2 - HB3 PRO 100 - HD2 LYS 58 lone 1 91 - 1 - HB3 GLN 89 - HD2 LYS 58 lone 1 81 - 2 - HB2 GLN 72 - HG13 ILE 67 lone 1 79 - 2 - HG3 PRO 100 - HG13 ILE 67 lone 1 75 - 2 - HG2 PRO 100 - HG13 ILE 67 lone 1 75 - 2 - HG2 PRO 100 - HD2 LYS 58 lone 1 91 - 1 - HG3 PRO 100 - HD2 LYS 58 lone 1 91 - 1 - HB3 GLN 19 - HD2 LYS 58 lone 1 98 - 1 - HB3 GLU 101 - HB2 GLN 50 lone 1 73 - 1 - HB2 GLN 72 - HB2 GLN 50 lone 1 98 - 1 - HB2 GLN 72 - HD2 LYS 58 lone 1 94 - 1 - HB3 GLN 89 - HG13 ILE 67 lone 1 65 - 1 - HB3 GLN 19 - HG13 ILE 67 lone 1 84 - 1 - HB VAL 6 - HB2 GLN 50 lone 1 96 - 1 - HB VAL 6 - HG13 ILE 67 lone 1 77 - 1 - HB2 GLU 94 - HB2 GLN 50 lone 1 100 - 1 - HB3 GLU 101 - HG13 ILE 67 lone 1 55 - 1 - HB3 GLU 101 - HD3 LYS 31 lone 1 73 - 1 - HB3 GLU 101 - HD2 LYS 31 lone 1 73 - 1 - HB3 GLU 101 - HD2 LYS 58 lone 1 69 - 1 - HB3 GLN 89 - HB2 GLN 50 lone 1 85 - 1 - Peak 881 from cnoeabs.peaks (1.67, 1.62, 28.68 ppm; 2.40 A): 2 out of 20 assignments used, quality = 0.92: * HB3 LYS 31 + HD2 LYS 31 OK 73 100 - 73 - 3.6=31, 851/1.8=8...(33) HB3 LYS 31 + HD3 LYS 31 OK 73 100 - 73 - 3.6=31, 852/1.8=8...(33) HB3 LYS 88 - HD2 LYS 31 OK 14 95 - 14 - 870/3.0=3, 859/3.0=3...(4) HB3 LYS 88 - HD3 LYS 31 OK 14 95 - 14 - 870/3.0=3, 859/3.0=3...(4) HB3 LYS 31 - HD2 LYS 58 OK 13 98 - 13 - 850/1.8=2, 851=2...(6) HB3 PRO 43 - HD2 LYS 58 OK 13 71 - 18 - 852=2, 850/1.8=2...(5) HB3 PRO 43 - HD2 LYS 31 OK 12 75 - 15 - 851=2, 870/3.0=1...(4) HB3 PRO 43 - HD3 LYS 31 OK 12 75 - 15 - 851=2, 870/3.0=1...(4) HB3 LYS 88 - HD2 LYS 58 lone 8 91 - 9 - 3415/1.8=1 HB3 LYS 88 - HB2 GLN 50 lone 5 95 - 5 - 3413/4.0=2, 10063/3.0=1 HB3 LYS 88 - HG13 ILE 67 lone 4 75 - 5 - HB3 LYS 31 - HG13 ILE 67 lone 3 84 - 3 - HB3 PRO 43 - HB2 GLN 50 lone 2 75 - 3 - HB VAL 25 - HD2 LYS 58 lone 2 63 - 3 - HB3 LYS 31 - HB2 GLN 50 lone 2 100 - 2 - HB3 PRO 43 - HG13 ILE 67 lone 2 56 - 3 - HB VAL 25 - HD3 LYS 31 lone 1 68 - 2 - HB VAL 25 - HD2 LYS 31 lone 1 68 - 2 - HB VAL 25 - HG13 ILE 67 lone 1 50 - 1 - HB VAL 25 - HB2 GLN 50 lone 1 67 - 1 - Peak 882 from cnoeabs.peaks (1.42, 1.62, 28.68 ppm; 2.49 A): 2 out of 50 assignments used, quality = 0.97: * HG2 LYS 31 + HD2 LYS 31 OK 83 100 - 83 - 3.0=60, 1.8/874=10...(23) HG2 LYS 31 + HD3 LYS 31 OK 83 100 - 83 - 3.0=60, 1.8/873=10...(23) HG LEU 70 - HG13 ILE 67 OK 32 83 - 38 - ~10468=6, 11286/3.2=4...(14) HG13 ILE 11 - HB2 GLN 50 OK 24 100 - 25 - 181/1.8=4, 179=3...(12) HG LEU 70 - HD3 LYS 31 OK 22 100 - 23 - 871/3.0=2, 2224=2...(6) HG LEU 70 - HD2 LYS 31 OK 22 100 - 23 - 871/3.0=2, 2224=2...(6) HB2 LEU 36 - HD2 LYS 58 OK 20 63 - 32 - ~10873=3, 3.1/10871=3...(14) HG2 LYS 31 - HD2 LYS 58 OK 18 98 - 18 - 861/1.8=4, 862=3, 1.8/873=2 QB ALA 57 - HD2 LYS 58 OK 16 90 - 18 - 9543/3.0=5, 3.7/6751=3...(6) HG13 ILE 11 - HD2 LYS 31 OK 15 100 - 15 - 179=2, 179/1.8=1...(4) HG13 ILE 11 - HD3 LYS 31 OK 15 100 - 15 - 179=2, 179/1.8=1...(4) HG13 ILE 11 - HG13 ILE 67 OK 13 84 - 16 - 10288/1.8=3, ~8766=1...(4) HB3 LYS 52 - HG13 ILE 67 OK 13 61 - 21 - 8431/2.1=1, 9758/4.0=1...(5) QB ALA 47 - HB2 GLN 50 OK 12 100 - 12 - 8306/1.8=3, ~1342=2...(6) HB3 LYS 52 - HD2 LYS 31 poor 9 81 - 11 - HB3 LYS 52 - HD3 LYS 31 poor 9 81 - 11 - HB2 LYS 88 - HD2 LYS 31 poor 8 73 - 12 - 871/3.0=2, ~870=2...(4) HB2 LYS 88 - HD3 LYS 31 poor 8 73 - 12 - 871/3.0=2, ~870=2...(4) HG13 ILE 11 - HD2 LYS 58 lone 7 98 - 7 - QB ALA 47 - HD2 LYS 31 lone 6 100 - 6 - QB ALA 47 - HD3 LYS 31 lone 6 100 - 6 - HG2 LYS 31 - HG13 ILE 67 lone 6 84 - 7 - 863=1 QB ALA 57 - HG13 ILE 67 lone 6 74 - 8 - 9543/1.8=2, 9534/5.1=1 HG2 LYS 31 - HB2 GLN 50 lone 5 100 - 5 - HB2 LYS 88 - HD2 LYS 58 lone 5 69 - 7 - HB3 LYS 52 - HD2 LYS 58 lone 5 76 - 6 - HG LEU 70 - HD2 LYS 58 lone 4 97 - 4 - HB2 LEU 36 - HD3 LYS 31 lone 4 68 - 6 - HB2 LEU 36 - HD2 LYS 31 lone 4 68 - 6 - QB ALA 47 - HG13 ILE 67 lone 4 83 - 5 - 8305/1.8=2 HB2 LYS 88 - HB2 GLN 50 lone 4 73 - 5 - 3402/4.0=2, 10061/3.0=1 HG LEU 70 - HB2 GLN 50 lone 3 100 - 3 - HB2 LEU 36 - HG13 ILE 67 lone 3 50 - 7 - QB ALA 57 - HD2 LYS 31 lone 3 94 - 3 - QB ALA 57 - HD3 LYS 31 lone 3 94 - 3 - QB ALA 57 - HB2 GLN 50 lone 3 94 - 3 - QB ALA 3 - HD2 LYS 31 lone 3 61 - 5 - QB ALA 3 - HD3 LYS 31 lone 3 61 - 5 - HB2 LEU 36 - HB2 GLN 50 lone 3 67 - 4 - HB2 LYS 88 - HG13 ILE 67 lone 2 55 - 4 - QB ALA 47 - HD2 LYS 58 lone 2 97 - 2 - HB ILE 77 - HD2 LYS 58 lone 2 57 - 4 - HB3 LYS 52 - HB2 GLN 50 lone 1 81 - 1 - HB ILE 77 - HG13 ILE 67 lone 1 45 - 2 - HB ILE 77 - HD2 LYS 31 lone 0 61 - 1 - HB ILE 77 - HD3 LYS 31 lone 0 61 - 1 - HB ILE 77 - HB2 GLN 50 lone 0 61 - 1 - QB ALA 3 - HD2 LYS 58 lone 0 57 - 0 - QB ALA 3 - HB2 GLN 50 lone 0 61 - 0 - QB ALA 3 - HG13 ILE 67 lone 0 45 - 0 - Peak 883 from cnoeabs.peaks (1.37, 1.62, 28.68 ppm; 2.41 A): 3 out of 50 assignments used, quality = 1.00: HD3 LYS 58 + HD2 LYS 58 OK 96 96 - 100 - 1.8=100 HG3 LYS 31 + HD3 LYS 31 OK 79 100 - 79 - 3.0=54, 874/1.8=9...(23) * HG3 LYS 31 + HD2 LYS 31 OK 79 100 - 79 - 3.0=54, 874/1.8=9...(23) QB ALA 64 - HG13 ILE 67 OK 36 83 - 44 - ~8439=5, 8406/3.0=5...(18) HD3 LYS 58 - HD2 LYS 31 OK 23 99 - 23 - 1821=4, 1821/1.8=2...(5) HD3 LYS 58 - HD3 LYS 31 OK 23 99 - 23 - 1821=4, 1821/1.8=2...(5) HD3 LYS 58 - HG13 ILE 67 OK 20 81 - 25 - 1821=3, 8431/2.1=2...(7) HG3 LYS 31 - HD2 LYS 58 OK 19 98 - 20 - 873=3, 1.8/863=2...(6) HB3 LYS 52 - HG13 ILE 67 OK 14 65 - 22 - 8431/2.1=3, 8427/3.2=2 HD3 LYS 58 - HB2 GLN 50 OK 13 99 - 13 - 1821=2, 9565/3.0=1 HB2 LYS 88 - HD3 LYS 31 OK 11 91 - 12 - 861/3.0=2, 3405/3.6=2...(5) HB2 LYS 88 - HD2 LYS 31 OK 11 91 - 12 - 861/3.0=2, 3405/3.6=2...(5) HG LEU 83 - HD2 LYS 58 poor 10 88 - 11 - 1789/3.0=1 HB3 LYS 52 - HD2 LYS 31 poor 9 85 - 11 - HB3 LYS 52 - HD3 LYS 31 poor 9 85 - 11 - HB2 LYS 88 - HD2 LYS 58 lone 9 86 - 10 - QB ALA 64 - HD2 LYS 58 lone 7 97 - 8 - HB3 LYS 52 - HD2 LYS 58 lone 6 81 - 8 - HG3 LYS 31 - HG13 ILE 67 lone 6 84 - 7 - 873=1 HG LEU 83 - HG13 ILE 67 lone 6 73 - 8 - QB ALA 3 - HD3 LYS 31 lone 5 96 - 5 - QB ALA 3 - HD2 LYS 31 lone 5 96 - 5 - HG3 LYS 84 - HD2 LYS 58 lone 5 97 - 5 - HB2 LYS 88 - HB2 GLN 50 lone 5 91 - 5 - 3402/4.0=2, 10061/3.0=1 HG3 LYS 31 - HB2 GLN 50 lone 5 100 - 5 - HD3 LYS 84 - HD2 LYS 58 lone 5 98 - 5 - HB2 LYS 88 - HG13 ILE 67 lone 4 71 - 5 - HG LEU 83 - HD2 LYS 31 lone 3 93 - 4 - HG LEU 83 - HD3 LYS 31 lone 3 93 - 4 - HG LEU 17 - HD2 LYS 58 lone 3 94 - 3 - QB ALA 64 - HD3 LYS 31 lone 3 100 - 3 - QB ALA 64 - HD2 LYS 31 lone 3 100 - 3 - HG LEU 83 - HB2 GLN 50 lone 2 93 - 3 - HD3 LYS 84 - HG13 ILE 67 lone 2 84 - 2 - HG3 LYS 84 - HG13 ILE 67 lone 2 83 - 2 - HG LEU 17 - HG13 ILE 67 lone 2 79 - 2 - HD3 LYS 84 - HD2 LYS 31 lone 2 100 - 2 - HD3 LYS 84 - HD3 LYS 31 lone 2 100 - 2 - HG3 LYS 84 - HD2 LYS 31 lone 2 100 - 2 - HG3 LYS 84 - HD3 LYS 31 lone 2 100 - 2 - HG LEU 17 - HD2 LYS 31 lone 1 98 - 1 - HG LEU 17 - HD3 LYS 31 lone 1 98 - 1 - HG LEU 17 - HB2 GLN 50 lone 1 98 - 1 - QB ALA 64 - HB2 GLN 50 lone 1 100 - 1 - QB ALA 3 - HD2 LYS 58 lone 1 92 - 1 - HB3 LYS 52 - HB2 GLN 50 lone 1 85 - 1 - HG3 LYS 84 - HB2 GLN 50 lone 1 100 - 1 - HD3 LYS 84 - HB2 GLN 50 lone 0 100 - 0 - QB ALA 3 - HG13 ILE 67 lone 0 77 - 0 - QB ALA 3 - HB2 GLN 50 lone 0 96 - 0 - Peak 884 from cnoeabs.peaks (1.62, 1.62, 28.68 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 * HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HB2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 98 98 - 100 HG13 ILE 67 + HG13 ILE 67 OK 64 64 - 100 Peak 885 from cnoeabs.peaks (1.62, 1.62, 28.68 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HB2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 98 98 - 100 HG13 ILE 67 + HG13 ILE 67 OK 64 64 - 100 Reference assignment not found: HD3 LYS 31 - HD2 LYS 31 Peak 886 from cnoeabs.peaks (2.94, 1.62, 28.68 ppm; 2.71 A): 4 out of 65 assignments used, quality = 1.00: HE3 LYS 31 + HD2 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) HE3 LYS 31 + HD3 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) * HE2 LYS 31 + HD2 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) HE2 LYS 31 + HD3 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) HB2 ASN 71 - HG13 ILE 67 OK 21 83 - 25 - 9855/3.2=4, ~9735=4...(12) HE2 LYS 52 - HG13 ILE 67 OK 15 83 - 18 - 1578/1.8=2, ~8428=2...(7) HE2 LYS 52 - HD3 LYS 31 OK 14 100 - 14 - 865/3.0=1, 875/3.0=1, 917=1 HE2 LYS 52 - HD2 LYS 31 OK 14 100 - 14 - 865/3.0=1, 875/3.0=1, 906=1 HE3 LYS 31 - HD2 LYS 58 OK 12 98 - 12 - 3.9/873=1, 916/1.8=1, 3.9/863=1 HE2 LYS 31 - HD2 LYS 58 OK 12 98 - 12 - 3.9/873=1, 916/1.8=1, 3.9/863=1 HD2 ARG 44 - HD2 LYS 58 OK 11 77 - 14 - 1298=2, 1.8/1307=2...(6) HD3 ARG 44 - HD2 LYS 58 OK 11 76 - 14 - 1298=2, 1.8/1307=2...(6) HD3 ARG 66 - HD2 LYS 58 OK 11 61 - 18 - 2083/3.0=1, 9719/3.6=1...(6) HD2 ARG 44 - HD2 LYS 31 poor 9 82 - 11 - 1298=1 HD2 ARG 44 - HD3 LYS 31 poor 9 82 - 11 - 1298=1 HD3 ARG 44 - HD3 LYS 31 poor 9 81 - 11 - 1298=1 HD3 ARG 44 - HD2 LYS 31 poor 9 81 - 11 - 1298=1 HD3 ARG 66 - HG13 ILE 67 poor 7 48 - 16 - ~11166=2, ~8428=2, 9727/4.0=1 HE2 LYS 52 - HD2 LYS 58 lone 7 97 - 7 - HB2 TRP 60 - HG13 ILE 67 lone 6 67 - 9 - ~2117=1, 1882/4.0=1, ~2133=1 HE2 LYS 31 - HG13 ILE 67 lone 5 84 - 6 - HE3 LYS 31 - HG13 ILE 67 lone 5 84 - 6 - HB2 TRP 60 - HD2 LYS 58 lone 5 82 - 6 - 5.3/10757=2, 6.5/9588=1 HE2 LYS 31 - HB2 GLN 50 lone 4 100 - 4 - HE3 LYS 31 - HB2 GLN 50 lone 4 100 - 4 - HD2 ARG 44 - HG13 ILE 67 lone 3 62 - 5 - HD3 ARG 44 - HG13 ILE 67 lone 3 61 - 5 - HB2 ASN 71 - HD2 LYS 31 lone 3 100 - 3 - HB2 ASN 71 - HD3 LYS 31 lone 3 100 - 3 - HD2 ARG 44 - HB2 GLN 50 lone 3 82 - 4 - HD3 ARG 44 - HB2 GLN 50 lone 3 81 - 4 - HD3 ARG 66 - HD3 LYS 31 lone 3 65 - 4 - HD3 ARG 66 - HD2 LYS 31 lone 3 65 - 4 - HB2 TRP 60 - HD3 LYS 31 lone 2 87 - 3 - HB2 TRP 60 - HD2 LYS 31 lone 2 87 - 3 - HB3 PHE 104 - HD3 LYS 31 lone 2 100 - 2 - HB3 PHE 104 - HD2 LYS 31 lone 2 100 - 2 - HB2 PHE 104 - HD2 LYS 31 lone 2 99 - 2 - HB2 PHE 104 - HD3 LYS 31 lone 2 99 - 2 - HB3 ASN 78 - HD2 LYS 58 lone 2 57 - 4 - HD3 ARG 66 - HB2 GLN 50 lone 2 65 - 3 - HB3 ASP 82 - HD2 LYS 31 lone 1 100 - 1 - HB3 ASP 82 - HD3 LYS 31 lone 1 100 - 1 - HE2 LYS 52 - HB2 GLN 50 lone 1 100 - 1 - HB2 ASN 71 - HD2 LYS 58 lone 1 97 - 1 - HB3 PHE 104 - HG13 ILE 67 lone 1 83 - 1 - HB2 ASN 71 - HB2 GLN 50 lone 1 100 - 1 - HB2 PHE 104 - HG13 ILE 67 lone 1 82 - 1 - HB2 TRP 60 - HB2 GLN 50 lone 1 87 - 1 - HB3 PHE 104 - HB2 GLN 50 lone 1 100 - 1 - HB3 ASN 78 - HG13 ILE 67 lone 1 45 - 1 - HB2 PHE 104 - HB2 GLN 50 lone 1 99 - 1 - HB3 ASP 82 - HB2 GLN 50 lone 1 100 - 1 - HB3 ASN 78 - HD2 LYS 31 lone 1 61 - 1 - HB3 ASN 78 - HD3 LYS 31 lone 1 61 - 1 - HB3 ASP 82 - HD2 LYS 58 lone 0 98 - 0 - HB3 HIS 111 - HD3 LYS 31 lone 0 100 - 0 - HB3 HIS 111 - HD2 LYS 31 lone 0 100 - 0 - HB3 PHE 104 - HD2 LYS 58 lone 0 97 - 0 - HB2 PHE 104 - HD2 LYS 58 lone 0 96 - 0 - HB3 ASP 82 - HG13 ILE 67 lone 0 84 - 0 - HB3 HIS 111 - HD2 LYS 58 lone 0 97 - 0 - HB3 HIS 111 - HB2 GLN 50 lone 0 100 - 0 - HB3 ASN 78 - HB2 GLN 50 lone 0 61 - 0 - HB3 HIS 111 - HG13 ILE 67 lone 0 82 - 0 - Peak 887 from cnoeabs.peaks (2.94, 1.62, 28.68 ppm; 2.71 A): 4 out of 65 assignments used, quality = 1.00: * HE3 LYS 31 + HD2 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) HE3 LYS 31 + HD3 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) HE2 LYS 31 + HD2 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) HE2 LYS 31 + HD3 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) HB2 ASN 71 - HG13 ILE 67 OK 21 83 - 25 - 9855/3.2=4, ~9735=4...(12) HE2 LYS 52 - HG13 ILE 67 OK 15 83 - 18 - 1578/1.8=2, ~8428=2...(7) HE2 LYS 52 - HD3 LYS 31 OK 14 100 - 14 - 865/3.0=1, 875/3.0=1, 917=1 HE2 LYS 52 - HD2 LYS 31 OK 14 100 - 14 - 865/3.0=1, 875/3.0=1, 906=1 HE3 LYS 31 - HD2 LYS 58 OK 12 98 - 12 - 3.9/873=1, 916/1.8=1, 3.9/863=1 HE2 LYS 31 - HD2 LYS 58 OK 12 98 - 12 - 3.9/873=1, 916/1.8=1, 3.9/863=1 HD2 ARG 44 - HD2 LYS 58 OK 11 77 - 14 - 1298=2, 1.8/1307=2...(6) HD3 ARG 44 - HD2 LYS 58 OK 11 76 - 14 - 1298=2, 1.8/1307=2...(6) HD3 ARG 66 - HD2 LYS 58 OK 11 61 - 18 - 2083/3.0=1, 9719/3.6=1...(6) HD2 ARG 44 - HD2 LYS 31 poor 9 82 - 11 - 1298=1 HD2 ARG 44 - HD3 LYS 31 poor 9 82 - 11 - 1298=1 HD3 ARG 44 - HD3 LYS 31 poor 9 81 - 11 - 1298=1 HD3 ARG 44 - HD2 LYS 31 poor 9 81 - 11 - 1298=1 HD3 ARG 66 - HG13 ILE 67 poor 7 48 - 16 - ~11166=2, ~8428=2, 9727/4.0=1 HE2 LYS 52 - HD2 LYS 58 lone 7 97 - 7 - HB2 TRP 60 - HG13 ILE 67 lone 6 67 - 9 - ~2117=1, 1882/4.0=1, ~2133=1 HE2 LYS 31 - HG13 ILE 67 lone 5 84 - 6 - HE3 LYS 31 - HG13 ILE 67 lone 5 84 - 6 - HB2 TRP 60 - HD2 LYS 58 lone 5 82 - 6 - 5.3/10757=2, 6.5/9588=1 HE2 LYS 31 - HB2 GLN 50 lone 4 100 - 4 - HE3 LYS 31 - HB2 GLN 50 lone 4 100 - 4 - HD2 ARG 44 - HG13 ILE 67 lone 3 62 - 5 - HD3 ARG 44 - HG13 ILE 67 lone 3 61 - 5 - HB2 ASN 71 - HD2 LYS 31 lone 3 100 - 3 - HB2 ASN 71 - HD3 LYS 31 lone 3 100 - 3 - HD2 ARG 44 - HB2 GLN 50 lone 3 82 - 4 - HD3 ARG 44 - HB2 GLN 50 lone 3 81 - 4 - HD3 ARG 66 - HD3 LYS 31 lone 3 65 - 4 - HD3 ARG 66 - HD2 LYS 31 lone 3 65 - 4 - HB2 TRP 60 - HD3 LYS 31 lone 2 87 - 3 - HB2 TRP 60 - HD2 LYS 31 lone 2 87 - 3 - HB3 PHE 104 - HD3 LYS 31 lone 2 100 - 2 - HB3 PHE 104 - HD2 LYS 31 lone 2 100 - 2 - HB2 PHE 104 - HD2 LYS 31 lone 2 99 - 2 - HB2 PHE 104 - HD3 LYS 31 lone 2 99 - 2 - HB3 ASN 78 - HD2 LYS 58 lone 2 57 - 4 - HD3 ARG 66 - HB2 GLN 50 lone 2 65 - 3 - HB3 ASP 82 - HD2 LYS 31 lone 1 100 - 1 - HB3 ASP 82 - HD3 LYS 31 lone 1 100 - 1 - HE2 LYS 52 - HB2 GLN 50 lone 1 100 - 1 - HB2 ASN 71 - HD2 LYS 58 lone 1 97 - 1 - HB3 PHE 104 - HG13 ILE 67 lone 1 83 - 1 - HB2 ASN 71 - HB2 GLN 50 lone 1 100 - 1 - HB2 PHE 104 - HG13 ILE 67 lone 1 82 - 1 - HB2 TRP 60 - HB2 GLN 50 lone 1 87 - 1 - HB3 PHE 104 - HB2 GLN 50 lone 1 100 - 1 - HB3 ASN 78 - HG13 ILE 67 lone 1 45 - 1 - HB2 PHE 104 - HB2 GLN 50 lone 1 99 - 1 - HB3 ASP 82 - HB2 GLN 50 lone 1 100 - 1 - HB3 ASN 78 - HD2 LYS 31 lone 1 61 - 1 - HB3 ASN 78 - HD3 LYS 31 lone 1 61 - 1 - HB3 ASP 82 - HD2 LYS 58 lone 0 98 - 0 - HB3 HIS 111 - HD3 LYS 31 lone 0 100 - 0 - HB3 HIS 111 - HD2 LYS 31 lone 0 100 - 0 - HB3 PHE 104 - HD2 LYS 58 lone 0 97 - 0 - HB2 PHE 104 - HD2 LYS 58 lone 0 96 - 0 - HB3 ASP 82 - HG13 ILE 67 lone 0 84 - 0 - HB3 HIS 111 - HD2 LYS 58 lone 0 97 - 0 - HB3 HIS 111 - HB2 GLN 50 lone 0 100 - 0 - HB3 ASN 78 - HB2 GLN 50 lone 0 61 - 0 - HB3 HIS 111 - HG13 ILE 67 lone 0 82 - 0 - Peak 890 from cnoeabs.peaks (4.31, 1.62, 28.68 ppm; 3.53 A): 2 out of 25 assignments used, quality = 0.99: * HA LYS 31 + HD3 LYS 31 OK 91 100 - 91 - 4.7=44, 857/3.0=24...(23) HA LYS 31 + HD2 LYS 31 OK 91 100 - 91 - 4.7=44, 857/3.0=24...(23) HA LYS 31 - HD2 LYS 58 OK 20 98 - 20 - 828/1.8=5, 829=3...(8) HA GLN 86 - HD3 LYS 31 OK 11 100 - 11 - 868/3.0=2, 857/3.0=2...(4) HA GLN 86 - HD2 LYS 31 OK 11 100 - 11 - 868/3.0=2, 857/3.0=2...(4) HA ALA 3 - HD2 LYS 31 OK 11 79 - 13 - 868/3.0=3, 857/3.0=3...(4) HA ALA 3 - HD3 LYS 31 OK 11 79 - 13 - 868/3.0=3, 857/3.0=3...(4) HA GLN 86 - HG13 ILE 67 lone 7 84 - 8 - 3328/3.0=2 HA ASN 87 - HD3 LYS 31 lone 6 77 - 7 - 868/3.0=1, 857/3.0=1...(4) HA ASN 87 - HD2 LYS 31 lone 6 77 - 7 - 868/3.0=1, 857/3.0=1...(4) HA THR 5 - HD2 LYS 31 lone 6 85 - 6 - 8661/3.6=2, 857/3.0=1, 868/3.0=1 HA THR 5 - HD3 LYS 31 lone 6 85 - 6 - 8661/3.6=2, 857/3.0=1, 868/3.0=1 HA LYS 31 - HG13 ILE 67 lone 5 84 - 6 - 9095/2.1=2 HA ASN 87 - HB2 GLN 50 lone 4 77 - 6 - 3376/4.0=4, 3.6/1402=2 HA LYS 31 - HB2 GLN 50 lone 4 100 - 4 - HA GLN 86 - HB2 GLN 50 lone 4 100 - 4 - ~10021=1 HA GLN 86 - HD2 LYS 58 lone 3 98 - 4 - HA ASN 87 - HD2 LYS 58 lone 2 72 - 2 - HA ASN 87 - HG13 ILE 67 lone 2 58 - 3 - HA THR 5 - HD2 LYS 58 lone 1 81 - 1 - HA ALA 3 - HD2 LYS 58 lone 1 74 - 1 - HA THR 5 - HB2 GLN 50 lone 1 85 - 1 - HA ALA 3 - HG13 ILE 67 lone 1 59 - 1 - HA THR 5 - HG13 ILE 67 lone 0 65 - 1 - HA ALA 3 - HB2 GLN 50 lone 0 79 - 1 - Peak 891 from cnoeabs.peaks (1.98, 1.62, 28.68 ppm; 3.21 A): 2 out of 90 assignments used, quality = 1.00: HB2 LYS 31 + HD2 LYS 31 OK 96 100 - 96 - 3.6=73, 1.8/892=13...(43) * HB2 LYS 31 + HD3 LYS 31 OK 96 100 - 96 - 3.6=73, 1.8/892=13...(43) HB3 LEU 70 - HG13 ILE 67 OK 30 58 - 52 - ~10468=8, ~8429=5...(27) HB3 LEU 70 - HD3 LYS 31 OK 27 77 - 36 - 858/3.0=3, 869/3.0=3...(17) HB3 LEU 70 - HD2 LYS 31 OK 27 77 - 36 - 858/3.0=3, 869/3.0=3...(17) HB VAL 69 - HG13 ILE 67 OK 26 82 - 32 - ~2135=4, ~2119=4...(16) HB2 LYS 31 - HD2 LYS 58 OK 24 98 - 24 - 839/1.8=3, 3.0/873=3...(10) HB3 GLU 63 - HG13 ILE 67 OK 21 48 - 43 - ~10469=5, ~9750=4...(19) HB3 GLN 27 - HD2 LYS 31 OK 19 100 - 19 - 869/3.0=2, 858/3.0=2...(9) HB3 GLN 27 - HD3 LYS 31 OK 19 100 - 19 - 869/3.0=2, 858/3.0=2...(9) HB2 GLN 27 - HD3 LYS 31 OK 19 100 - 19 - 869/3.0=2, 858/3.0=2...(9) HB2 GLN 27 - HD2 LYS 31 OK 19 100 - 19 - 869/3.0=2, 858/3.0=2...(9) HB3 GLN 27 - HG13 ILE 67 OK 11 84 - 13 - ~10469=2, 4.6/6359=2 HB2 GLN 27 - HG13 ILE 67 OK 11 83 - 13 - ~10469=2, 4.6/6359=2 HB VAL 69 - HD2 LYS 58 poor 10 97 - 10 - ~11217=2, ~9805=1 HB VAL 69 - HD3 LYS 31 lone 9 100 - 9 - 858/3.0=1 HB VAL 69 - HD2 LYS 31 lone 9 100 - 9 - 858/3.0=1 HB3 PRO 100 - HD3 LYS 31 lone 9 96 - 9 - 837/3.6=2, 869/3.0=1...(4) HB3 PRO 100 - HD2 LYS 31 lone 9 96 - 9 - 837/3.6=2, 869/3.0=1...(4) HG3 PRO 100 - HD3 LYS 31 lone 8 95 - 9 - 869/3.0=1, 858/3.0=1 HG3 PRO 100 - HD2 LYS 31 lone 8 95 - 9 - 869/3.0=1, 858/3.0=1 HG2 PRO 100 - HD3 LYS 31 lone 8 95 - 9 - 869/3.0=1, 858/3.0=1 HG2 PRO 100 - HD2 LYS 31 lone 8 95 - 9 - 869/3.0=1, 858/3.0=1 HB VAL 6 - HD2 LYS 58 lone 8 92 - 9 - ~1816=2, ~8667=1...(4) HB ILE 90 - HG13 ILE 67 lone 8 82 - 9 - HB2 GLN 27 - HB2 GLN 50 lone 7 100 - 7 - HB3 GLN 27 - HB2 GLN 50 lone 7 100 - 7 - HB ILE 90 - HD3 LYS 31 lone 7 99 - 7 - HB ILE 90 - HD2 LYS 31 lone 7 99 - 7 - HB3 LEU 70 - HD2 LYS 58 lone 6 72 - 8 - HB2 LYS 31 - HG13 ILE 67 lone 6 84 - 7 - HB3 GLN 27 - HD2 LYS 58 lone 6 98 - 6 - HB2 GLN 27 - HD2 LYS 58 lone 6 97 - 6 - HB VAL 69 - HB2 GLN 50 lone 6 100 - 6 - 2176/4.6=3 HG13 ILE 90 - HD3 LYS 31 lone 6 85 - 7 - HG13 ILE 90 - HD2 LYS 31 lone 6 85 - 7 - HB3 GLU 63 - HD2 LYS 58 lone 6 61 - 9 - ~9677=1, ~9565=1 HB2 GLU 54 - HD2 LYS 58 lone 5 85 - 7 - ~8347=1 HG13 ILE 90 - HG13 ILE 67 lone 5 65 - 8 - HB2 GLU 94 - HG13 ILE 67 lone 5 84 - 6 - HB3 LEU 70 - HB2 GLN 50 lone 5 77 - 6 - HB3 GLN 19 - HB2 GLN 50 lone 4 100 - 4 - HB2 LYS 31 - HB2 GLN 50 lone 4 100 - 4 - HB ILE 90 - HD2 LYS 58 lone 4 96 - 4 - HG13 ILE 90 - HD2 LYS 58 lone 3 81 - 4 - HB3 PRO 100 - HB2 GLN 50 lone 3 96 - 3 - HB2 GLU 54 - HG13 ILE 67 lone 3 69 - 5 - HG3 PRO 100 - HB2 GLN 50 lone 3 95 - 3 - HG2 PRO 100 - HB2 GLN 50 lone 3 95 - 3 - HB3 GLU 63 - HD3 LYS 31 lone 2 65 - 4 - HB3 GLU 63 - HD2 LYS 31 lone 2 65 - 4 - HB2 GLU 94 - HD2 LYS 58 lone 2 98 - 2 - HB3 GLN 19 - HD3 LYS 31 lone 2 100 - 2 - HB3 GLN 19 - HD2 LYS 31 lone 2 100 - 2 - HB2 GLU 54 - HB2 GLN 50 lone 2 89 - 2 - HB2 GLU 54 - HD2 LYS 31 lone 2 90 - 2 - HB2 GLU 54 - HD3 LYS 31 lone 2 90 - 2 - HB VAL 6 - HD2 LYS 31 lone 2 96 - 2 - HB VAL 6 - HD3 LYS 31 lone 2 96 - 2 - HB2 GLN 72 - HD2 LYS 31 lone 2 98 - 2 - HB2 GLN 72 - HD3 LYS 31 lone 2 98 - 2 - HB2 GLU 94 - HD2 LYS 31 lone 2 100 - 2 - HB2 GLU 94 - HD3 LYS 31 lone 2 100 - 2 - HB ILE 90 - HB2 GLN 50 lone 2 99 - 2 - HB3 GLN 89 - HD3 LYS 31 lone 2 85 - 2 - HB3 GLN 89 - HD2 LYS 31 lone 2 85 - 2 - HG13 ILE 90 - HB2 GLN 50 lone 1 85 - 2 - HB3 GLU 63 - HB2 GLN 50 lone 1 65 - 2 - HB3 PRO 100 - HG13 ILE 67 lone 1 76 - 2 - HB3 PRO 100 - HD2 LYS 58 lone 1 91 - 1 - HB3 GLN 89 - HD2 LYS 58 lone 1 81 - 2 - HB2 GLN 72 - HG13 ILE 67 lone 1 79 - 2 - HG3 PRO 100 - HG13 ILE 67 lone 1 75 - 2 - HG2 PRO 100 - HG13 ILE 67 lone 1 75 - 2 - HG2 PRO 100 - HD2 LYS 58 lone 1 91 - 1 - HG3 PRO 100 - HD2 LYS 58 lone 1 91 - 1 - HB3 GLN 19 - HD2 LYS 58 lone 1 98 - 1 - HB3 GLU 101 - HB2 GLN 50 lone 1 73 - 1 - HB2 GLN 72 - HB2 GLN 50 lone 1 98 - 1 - HB2 GLN 72 - HD2 LYS 58 lone 1 94 - 1 - HB3 GLN 89 - HG13 ILE 67 lone 1 65 - 1 - HB3 GLN 19 - HG13 ILE 67 lone 1 84 - 1 - HB VAL 6 - HB2 GLN 50 lone 1 96 - 1 - HB VAL 6 - HG13 ILE 67 lone 1 77 - 1 - HB2 GLU 94 - HB2 GLN 50 lone 1 100 - 1 - HB3 GLU 101 - HG13 ILE 67 lone 1 55 - 1 - HB3 GLU 101 - HD3 LYS 31 lone 1 73 - 1 - HB3 GLU 101 - HD2 LYS 31 lone 1 73 - 1 - HB3 GLU 101 - HD2 LYS 58 lone 1 69 - 1 - HB3 GLN 89 - HB2 GLN 50 lone 1 85 - 1 - Peak 892 from cnoeabs.peaks (1.67, 1.62, 28.68 ppm; 2.40 A): 2 out of 20 assignments used, quality = 0.92: HB3 LYS 31 + HD2 LYS 31 OK 73 100 - 73 - 3.6=31, 851/1.8=8...(33) * HB3 LYS 31 + HD3 LYS 31 OK 73 100 - 73 - 3.6=31, 852/1.8=8...(33) HB3 LYS 88 - HD2 LYS 31 OK 14 95 - 14 - 870/3.0=3, 859/3.0=3...(4) HB3 LYS 88 - HD3 LYS 31 OK 14 95 - 14 - 870/3.0=3, 859/3.0=3...(4) HB3 LYS 31 - HD2 LYS 58 OK 13 98 - 13 - 850/1.8=2, 851=2...(6) HB3 PRO 43 - HD2 LYS 58 OK 13 71 - 18 - 852=2, 850/1.8=2...(5) HB3 PRO 43 - HD2 LYS 31 OK 12 75 - 15 - 851=2, 870/3.0=1...(4) HB3 PRO 43 - HD3 LYS 31 OK 12 75 - 15 - 851=2, 870/3.0=1...(4) HB3 LYS 88 - HD2 LYS 58 lone 8 91 - 9 - 3415/1.8=1 HB3 LYS 88 - HB2 GLN 50 lone 5 95 - 5 - 3413/4.0=2, 10063/3.0=1 HB3 LYS 88 - HG13 ILE 67 lone 4 75 - 5 - HB3 LYS 31 - HG13 ILE 67 lone 3 84 - 3 - HB3 PRO 43 - HB2 GLN 50 lone 2 75 - 3 - HB VAL 25 - HD2 LYS 58 lone 2 63 - 3 - HB3 LYS 31 - HB2 GLN 50 lone 2 100 - 2 - HB3 PRO 43 - HG13 ILE 67 lone 2 56 - 3 - HB VAL 25 - HD3 LYS 31 lone 1 68 - 2 - HB VAL 25 - HD2 LYS 31 lone 1 68 - 2 - HB VAL 25 - HG13 ILE 67 lone 1 50 - 1 - HB VAL 25 - HB2 GLN 50 lone 1 67 - 1 - Peak 893 from cnoeabs.peaks (1.42, 1.62, 28.68 ppm; 2.49 A): 2 out of 50 assignments used, quality = 0.97: HG2 LYS 31 + HD2 LYS 31 OK 83 100 - 83 - 3.0=60, 1.8/874=10...(23) * HG2 LYS 31 + HD3 LYS 31 OK 83 100 - 83 - 3.0=60, 1.8/873=10...(23) HG LEU 70 - HG13 ILE 67 OK 32 83 - 38 - ~10468=6, 11286/3.2=4...(14) HG13 ILE 11 - HB2 GLN 50 OK 24 100 - 25 - 181/1.8=4, 179=3...(12) HG LEU 70 - HD3 LYS 31 OK 22 100 - 23 - 871/3.0=2, 2224=2...(6) HG LEU 70 - HD2 LYS 31 OK 22 100 - 23 - 871/3.0=2, 2224=2...(6) HB2 LEU 36 - HD2 LYS 58 OK 20 63 - 32 - ~10873=3, 3.1/10871=3...(14) HG2 LYS 31 - HD2 LYS 58 OK 18 98 - 18 - 861/1.8=4, 862=3, 1.8/873=2 QB ALA 57 - HD2 LYS 58 OK 16 90 - 18 - 9543/3.0=5, 3.7/6751=3...(6) HG13 ILE 11 - HD2 LYS 31 OK 15 100 - 15 - 179=2, 179/1.8=1...(4) HG13 ILE 11 - HD3 LYS 31 OK 15 100 - 15 - 179=2, 179/1.8=1...(4) HG13 ILE 11 - HG13 ILE 67 OK 13 84 - 16 - 10288/1.8=3, ~8766=1...(4) HB3 LYS 52 - HG13 ILE 67 OK 13 61 - 21 - 8431/2.1=1, 9758/4.0=1...(5) QB ALA 47 - HB2 GLN 50 OK 12 100 - 12 - 8306/1.8=3, ~1342=2...(6) HB3 LYS 52 - HD2 LYS 31 poor 9 81 - 11 - HB3 LYS 52 - HD3 LYS 31 poor 9 81 - 11 - HB2 LYS 88 - HD2 LYS 31 poor 8 73 - 12 - 871/3.0=2, ~870=2...(4) HB2 LYS 88 - HD3 LYS 31 poor 8 73 - 12 - 871/3.0=2, ~870=2...(4) HG13 ILE 11 - HD2 LYS 58 lone 7 98 - 7 - QB ALA 47 - HD2 LYS 31 lone 6 100 - 6 - QB ALA 47 - HD3 LYS 31 lone 6 100 - 6 - HG2 LYS 31 - HG13 ILE 67 lone 6 84 - 7 - 863=1 QB ALA 57 - HG13 ILE 67 lone 6 74 - 8 - 9543/1.8=2, 9534/5.1=1 HG2 LYS 31 - HB2 GLN 50 lone 5 100 - 5 - HB2 LYS 88 - HD2 LYS 58 lone 5 69 - 7 - HB3 LYS 52 - HD2 LYS 58 lone 5 76 - 6 - HG LEU 70 - HD2 LYS 58 lone 4 97 - 4 - HB2 LEU 36 - HD3 LYS 31 lone 4 68 - 6 - HB2 LEU 36 - HD2 LYS 31 lone 4 68 - 6 - QB ALA 47 - HG13 ILE 67 lone 4 83 - 5 - 8305/1.8=2 HB2 LYS 88 - HB2 GLN 50 lone 4 73 - 5 - 3402/4.0=2, 10061/3.0=1 HG LEU 70 - HB2 GLN 50 lone 3 100 - 3 - HB2 LEU 36 - HG13 ILE 67 lone 3 50 - 7 - QB ALA 57 - HD2 LYS 31 lone 3 94 - 3 - QB ALA 57 - HD3 LYS 31 lone 3 94 - 3 - QB ALA 57 - HB2 GLN 50 lone 3 94 - 3 - QB ALA 3 - HD2 LYS 31 lone 3 61 - 5 - QB ALA 3 - HD3 LYS 31 lone 3 61 - 5 - HB2 LEU 36 - HB2 GLN 50 lone 3 67 - 4 - HB2 LYS 88 - HG13 ILE 67 lone 2 55 - 4 - QB ALA 47 - HD2 LYS 58 lone 2 97 - 2 - HB ILE 77 - HD2 LYS 58 lone 2 57 - 4 - HB3 LYS 52 - HB2 GLN 50 lone 1 81 - 1 - HB ILE 77 - HG13 ILE 67 lone 1 45 - 2 - HB ILE 77 - HD2 LYS 31 lone 0 61 - 1 - HB ILE 77 - HD3 LYS 31 lone 0 61 - 1 - HB ILE 77 - HB2 GLN 50 lone 0 61 - 1 - QB ALA 3 - HD2 LYS 58 lone 0 57 - 0 - QB ALA 3 - HB2 GLN 50 lone 0 61 - 0 - QB ALA 3 - HG13 ILE 67 lone 0 45 - 0 - Peak 894 from cnoeabs.peaks (1.37, 1.62, 28.68 ppm; 2.41 A): 3 out of 50 assignments used, quality = 1.00: HD3 LYS 58 + HD2 LYS 58 OK 96 96 - 100 - 1.8=100 * HG3 LYS 31 + HD3 LYS 31 OK 79 100 - 79 - 3.0=54, 874/1.8=9...(23) HG3 LYS 31 + HD2 LYS 31 OK 79 100 - 79 - 3.0=54, 874/1.8=9...(23) QB ALA 64 - HG13 ILE 67 OK 36 83 - 44 - ~8439=5, 8406/3.0=5...(18) HD3 LYS 58 - HD2 LYS 31 OK 23 99 - 23 - 1821=4, 1821/1.8=2...(5) HD3 LYS 58 - HD3 LYS 31 OK 23 99 - 23 - 1821=4, 1821/1.8=2...(5) HD3 LYS 58 - HG13 ILE 67 OK 20 81 - 25 - 1821=3, 8431/2.1=2...(7) HG3 LYS 31 - HD2 LYS 58 OK 19 98 - 20 - 873=3, 1.8/863=2...(6) HB3 LYS 52 - HG13 ILE 67 OK 14 65 - 22 - 8431/2.1=3, 8427/3.2=2 HD3 LYS 58 - HB2 GLN 50 OK 13 99 - 13 - 1821=2, 9565/3.0=1 HB2 LYS 88 - HD3 LYS 31 OK 11 91 - 12 - 861/3.0=2, 3405/3.6=2...(5) HB2 LYS 88 - HD2 LYS 31 OK 11 91 - 12 - 861/3.0=2, 3405/3.6=2...(5) HG LEU 83 - HD2 LYS 58 poor 10 88 - 11 - 1789/3.0=1 HB3 LYS 52 - HD2 LYS 31 poor 9 85 - 11 - HB3 LYS 52 - HD3 LYS 31 poor 9 85 - 11 - HB2 LYS 88 - HD2 LYS 58 lone 9 86 - 10 - QB ALA 64 - HD2 LYS 58 lone 7 97 - 8 - HB3 LYS 52 - HD2 LYS 58 lone 6 81 - 8 - HG3 LYS 31 - HG13 ILE 67 lone 6 84 - 7 - 873=1 HG LEU 83 - HG13 ILE 67 lone 6 73 - 8 - QB ALA 3 - HD3 LYS 31 lone 5 96 - 5 - QB ALA 3 - HD2 LYS 31 lone 5 96 - 5 - HG3 LYS 84 - HD2 LYS 58 lone 5 97 - 5 - HB2 LYS 88 - HB2 GLN 50 lone 5 91 - 5 - 3402/4.0=2, 10061/3.0=1 HG3 LYS 31 - HB2 GLN 50 lone 5 100 - 5 - HD3 LYS 84 - HD2 LYS 58 lone 5 98 - 5 - HB2 LYS 88 - HG13 ILE 67 lone 4 71 - 5 - HG LEU 83 - HD2 LYS 31 lone 3 93 - 4 - HG LEU 83 - HD3 LYS 31 lone 3 93 - 4 - HG LEU 17 - HD2 LYS 58 lone 3 94 - 3 - QB ALA 64 - HD3 LYS 31 lone 3 100 - 3 - QB ALA 64 - HD2 LYS 31 lone 3 100 - 3 - HG LEU 83 - HB2 GLN 50 lone 2 93 - 3 - HD3 LYS 84 - HG13 ILE 67 lone 2 84 - 2 - HG3 LYS 84 - HG13 ILE 67 lone 2 83 - 2 - HG LEU 17 - HG13 ILE 67 lone 2 79 - 2 - HD3 LYS 84 - HD2 LYS 31 lone 2 100 - 2 - HD3 LYS 84 - HD3 LYS 31 lone 2 100 - 2 - HG3 LYS 84 - HD2 LYS 31 lone 2 100 - 2 - HG3 LYS 84 - HD3 LYS 31 lone 2 100 - 2 - HG LEU 17 - HD2 LYS 31 lone 1 98 - 1 - HG LEU 17 - HD3 LYS 31 lone 1 98 - 1 - HG LEU 17 - HB2 GLN 50 lone 1 98 - 1 - QB ALA 64 - HB2 GLN 50 lone 1 100 - 1 - QB ALA 3 - HD2 LYS 58 lone 1 92 - 1 - HB3 LYS 52 - HB2 GLN 50 lone 1 85 - 1 - HG3 LYS 84 - HB2 GLN 50 lone 1 100 - 1 - HD3 LYS 84 - HB2 GLN 50 lone 0 100 - 0 - QB ALA 3 - HG13 ILE 67 lone 0 77 - 0 - QB ALA 3 - HB2 GLN 50 lone 0 96 - 0 - Peak 895 from cnoeabs.peaks (1.62, 1.62, 28.68 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HB2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 98 98 - 100 HG13 ILE 67 + HG13 ILE 67 OK 64 64 - 100 Reference assignment not found: HD2 LYS 31 - HD3 LYS 31 Peak 896 from cnoeabs.peaks (1.62, 1.62, 28.68 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HB2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 98 98 - 100 HG13 ILE 67 + HG13 ILE 67 OK 64 64 - 100 Peak 897 from cnoeabs.peaks (2.94, 1.62, 28.68 ppm; 2.71 A): 4 out of 65 assignments used, quality = 1.00: HE3 LYS 31 + HD2 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) HE3 LYS 31 + HD3 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) HE2 LYS 31 + HD2 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) * HE2 LYS 31 + HD3 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) HB2 ASN 71 - HG13 ILE 67 OK 21 83 - 25 - 9855/3.2=4, ~9735=4...(12) HE2 LYS 52 - HG13 ILE 67 OK 15 83 - 18 - 1578/1.8=2, ~8428=2...(7) HE2 LYS 52 - HD3 LYS 31 OK 14 100 - 14 - 865/3.0=1, 875/3.0=1, 917=1 HE2 LYS 52 - HD2 LYS 31 OK 14 100 - 14 - 865/3.0=1, 875/3.0=1, 906=1 HE3 LYS 31 - HD2 LYS 58 OK 12 98 - 12 - 3.9/873=1, 916/1.8=1, 3.9/863=1 HE2 LYS 31 - HD2 LYS 58 OK 12 98 - 12 - 3.9/873=1, 916/1.8=1, 3.9/863=1 HD2 ARG 44 - HD2 LYS 58 OK 11 77 - 14 - 1298=2, 1.8/1307=2...(6) HD3 ARG 44 - HD2 LYS 58 OK 11 76 - 14 - 1298=2, 1.8/1307=2...(6) HD3 ARG 66 - HD2 LYS 58 OK 11 61 - 18 - 2083/3.0=1, 9719/3.6=1...(6) HD2 ARG 44 - HD2 LYS 31 poor 9 82 - 11 - 1298=1 HD2 ARG 44 - HD3 LYS 31 poor 9 82 - 11 - 1298=1 HD3 ARG 44 - HD3 LYS 31 poor 9 81 - 11 - 1298=1 HD3 ARG 44 - HD2 LYS 31 poor 9 81 - 11 - 1298=1 HD3 ARG 66 - HG13 ILE 67 poor 7 48 - 16 - ~11166=2, ~8428=2, 9727/4.0=1 HE2 LYS 52 - HD2 LYS 58 lone 7 97 - 7 - HB2 TRP 60 - HG13 ILE 67 lone 6 67 - 9 - ~2117=1, 1882/4.0=1, ~2133=1 HE2 LYS 31 - HG13 ILE 67 lone 5 84 - 6 - HE3 LYS 31 - HG13 ILE 67 lone 5 84 - 6 - HB2 TRP 60 - HD2 LYS 58 lone 5 82 - 6 - 5.3/10757=2, 6.5/9588=1 HE2 LYS 31 - HB2 GLN 50 lone 4 100 - 4 - HE3 LYS 31 - HB2 GLN 50 lone 4 100 - 4 - HD2 ARG 44 - HG13 ILE 67 lone 3 62 - 5 - HD3 ARG 44 - HG13 ILE 67 lone 3 61 - 5 - HB2 ASN 71 - HD2 LYS 31 lone 3 100 - 3 - HB2 ASN 71 - HD3 LYS 31 lone 3 100 - 3 - HD2 ARG 44 - HB2 GLN 50 lone 3 82 - 4 - HD3 ARG 44 - HB2 GLN 50 lone 3 81 - 4 - HD3 ARG 66 - HD3 LYS 31 lone 3 65 - 4 - HD3 ARG 66 - HD2 LYS 31 lone 3 65 - 4 - HB2 TRP 60 - HD3 LYS 31 lone 2 87 - 3 - HB2 TRP 60 - HD2 LYS 31 lone 2 87 - 3 - HB3 PHE 104 - HD3 LYS 31 lone 2 100 - 2 - HB3 PHE 104 - HD2 LYS 31 lone 2 100 - 2 - HB2 PHE 104 - HD2 LYS 31 lone 2 99 - 2 - HB2 PHE 104 - HD3 LYS 31 lone 2 99 - 2 - HB3 ASN 78 - HD2 LYS 58 lone 2 57 - 4 - HD3 ARG 66 - HB2 GLN 50 lone 2 65 - 3 - HB3 ASP 82 - HD2 LYS 31 lone 1 100 - 1 - HB3 ASP 82 - HD3 LYS 31 lone 1 100 - 1 - HE2 LYS 52 - HB2 GLN 50 lone 1 100 - 1 - HB2 ASN 71 - HD2 LYS 58 lone 1 97 - 1 - HB3 PHE 104 - HG13 ILE 67 lone 1 83 - 1 - HB2 ASN 71 - HB2 GLN 50 lone 1 100 - 1 - HB2 PHE 104 - HG13 ILE 67 lone 1 82 - 1 - HB2 TRP 60 - HB2 GLN 50 lone 1 87 - 1 - HB3 PHE 104 - HB2 GLN 50 lone 1 100 - 1 - HB3 ASN 78 - HG13 ILE 67 lone 1 45 - 1 - HB2 PHE 104 - HB2 GLN 50 lone 1 99 - 1 - HB3 ASP 82 - HB2 GLN 50 lone 1 100 - 1 - HB3 ASN 78 - HD2 LYS 31 lone 1 61 - 1 - HB3 ASN 78 - HD3 LYS 31 lone 1 61 - 1 - HB3 ASP 82 - HD2 LYS 58 lone 0 98 - 0 - HB3 HIS 111 - HD3 LYS 31 lone 0 100 - 0 - HB3 HIS 111 - HD2 LYS 31 lone 0 100 - 0 - HB3 PHE 104 - HD2 LYS 58 lone 0 97 - 0 - HB2 PHE 104 - HD2 LYS 58 lone 0 96 - 0 - HB3 ASP 82 - HG13 ILE 67 lone 0 84 - 0 - HB3 HIS 111 - HD2 LYS 58 lone 0 97 - 0 - HB3 HIS 111 - HB2 GLN 50 lone 0 100 - 0 - HB3 ASN 78 - HB2 GLN 50 lone 0 61 - 0 - HB3 HIS 111 - HG13 ILE 67 lone 0 82 - 0 - Peak 898 from cnoeabs.peaks (2.94, 1.62, 28.68 ppm; 2.71 A): 4 out of 65 assignments used, quality = 1.00: HE3 LYS 31 + HD2 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) * HE3 LYS 31 + HD3 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) HE2 LYS 31 + HD2 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) HE2 LYS 31 + HD3 LYS 31 OK 90 100 - 90 - 3.0=77, 875/3.0=6...(24) HB2 ASN 71 - HG13 ILE 67 OK 21 83 - 25 - 9855/3.2=4, ~9735=4...(12) HE2 LYS 52 - HG13 ILE 67 OK 15 83 - 18 - 1578/1.8=2, ~8428=2...(7) HE2 LYS 52 - HD3 LYS 31 OK 14 100 - 14 - 865/3.0=1, 875/3.0=1, 917=1 HE2 LYS 52 - HD2 LYS 31 OK 14 100 - 14 - 865/3.0=1, 875/3.0=1, 906=1 HE3 LYS 31 - HD2 LYS 58 OK 12 98 - 12 - 3.9/873=1, 916/1.8=1, 3.9/863=1 HE2 LYS 31 - HD2 LYS 58 OK 12 98 - 12 - 3.9/873=1, 916/1.8=1, 3.9/863=1 HD2 ARG 44 - HD2 LYS 58 OK 11 77 - 14 - 1298=2, 1.8/1307=2...(6) HD3 ARG 44 - HD2 LYS 58 OK 11 76 - 14 - 1298=2, 1.8/1307=2...(6) HD3 ARG 66 - HD2 LYS 58 OK 11 61 - 18 - 2083/3.0=1, 9719/3.6=1...(6) HD2 ARG 44 - HD2 LYS 31 poor 9 82 - 11 - 1298=1 HD2 ARG 44 - HD3 LYS 31 poor 9 82 - 11 - 1298=1 HD3 ARG 44 - HD3 LYS 31 poor 9 81 - 11 - 1298=1 HD3 ARG 44 - HD2 LYS 31 poor 9 81 - 11 - 1298=1 HD3 ARG 66 - HG13 ILE 67 poor 7 48 - 16 - ~11166=2, ~8428=2, 9727/4.0=1 HE2 LYS 52 - HD2 LYS 58 lone 7 97 - 7 - HB2 TRP 60 - HG13 ILE 67 lone 6 67 - 9 - ~2117=1, 1882/4.0=1, ~2133=1 HE2 LYS 31 - HG13 ILE 67 lone 5 84 - 6 - HE3 LYS 31 - HG13 ILE 67 lone 5 84 - 6 - HB2 TRP 60 - HD2 LYS 58 lone 5 82 - 6 - 5.3/10757=2, 6.5/9588=1 HE2 LYS 31 - HB2 GLN 50 lone 4 100 - 4 - HE3 LYS 31 - HB2 GLN 50 lone 4 100 - 4 - HD2 ARG 44 - HG13 ILE 67 lone 3 62 - 5 - HD3 ARG 44 - HG13 ILE 67 lone 3 61 - 5 - HB2 ASN 71 - HD2 LYS 31 lone 3 100 - 3 - HB2 ASN 71 - HD3 LYS 31 lone 3 100 - 3 - HD2 ARG 44 - HB2 GLN 50 lone 3 82 - 4 - HD3 ARG 44 - HB2 GLN 50 lone 3 81 - 4 - HD3 ARG 66 - HD3 LYS 31 lone 3 65 - 4 - HD3 ARG 66 - HD2 LYS 31 lone 3 65 - 4 - HB2 TRP 60 - HD3 LYS 31 lone 2 87 - 3 - HB2 TRP 60 - HD2 LYS 31 lone 2 87 - 3 - HB3 PHE 104 - HD3 LYS 31 lone 2 100 - 2 - HB3 PHE 104 - HD2 LYS 31 lone 2 100 - 2 - HB2 PHE 104 - HD2 LYS 31 lone 2 99 - 2 - HB2 PHE 104 - HD3 LYS 31 lone 2 99 - 2 - HB3 ASN 78 - HD2 LYS 58 lone 2 57 - 4 - HD3 ARG 66 - HB2 GLN 50 lone 2 65 - 3 - HB3 ASP 82 - HD2 LYS 31 lone 1 100 - 1 - HB3 ASP 82 - HD3 LYS 31 lone 1 100 - 1 - HE2 LYS 52 - HB2 GLN 50 lone 1 100 - 1 - HB2 ASN 71 - HD2 LYS 58 lone 1 97 - 1 - HB3 PHE 104 - HG13 ILE 67 lone 1 83 - 1 - HB2 ASN 71 - HB2 GLN 50 lone 1 100 - 1 - HB2 PHE 104 - HG13 ILE 67 lone 1 82 - 1 - HB2 TRP 60 - HB2 GLN 50 lone 1 87 - 1 - HB3 PHE 104 - HB2 GLN 50 lone 1 100 - 1 - HB3 ASN 78 - HG13 ILE 67 lone 1 45 - 1 - HB2 PHE 104 - HB2 GLN 50 lone 1 99 - 1 - HB3 ASP 82 - HB2 GLN 50 lone 1 100 - 1 - HB3 ASN 78 - HD2 LYS 31 lone 1 61 - 1 - HB3 ASN 78 - HD3 LYS 31 lone 1 61 - 1 - HB3 ASP 82 - HD2 LYS 58 lone 0 98 - 0 - HB3 HIS 111 - HD3 LYS 31 lone 0 100 - 0 - HB3 HIS 111 - HD2 LYS 31 lone 0 100 - 0 - HB3 PHE 104 - HD2 LYS 58 lone 0 97 - 0 - HB2 PHE 104 - HD2 LYS 58 lone 0 96 - 0 - HB3 ASP 82 - HG13 ILE 67 lone 0 84 - 0 - HB3 HIS 111 - HD2 LYS 58 lone 0 97 - 0 - HB3 HIS 111 - HB2 GLN 50 lone 0 100 - 0 - HB3 ASN 78 - HB2 GLN 50 lone 0 61 - 0 - HB3 HIS 111 - HG13 ILE 67 lone 0 82 - 0 - Peak 901 from cnoeabs.peaks (4.31, 2.94, 41.91 ppm; 4.26 A): 2 out of 15 assignments used, quality = 0.99: * HA LYS 31 + HE2 LYS 31 OK 92 100 - 92 - 5.8=40, 857/3.9=26...(22) HA LYS 31 + HE3 LYS 31 OK 92 100 - 92 - 5.8=40, 857/3.9=26...(22) HA LYS 31 - HE2 LYS 52 OK 19 99 - 19 - 832=4, 9095/3.8=3...(7) HA GLN 86 - HE3 LYS 31 OK 12 100 - 12 - 868/3.9=2, 857/3.9=2...(6) HA GLN 86 - HE2 LYS 31 OK 12 100 - 12 - 868/3.9=2, 857/3.9=2...(6) HA ALA 3 - HE2 LYS 31 OK 11 79 - 14 - 868/3.9=3, 857/3.9=3...(6) HA ALA 3 - HE3 LYS 31 OK 11 79 - 14 - 868/3.9=3, 857/3.9=3...(6) HA THR 5 - HE2 LYS 31 lone 7 85 - 8 - 8661/5.2=2, 857/3.9=1, 868/3.9=1 HA THR 5 - HE3 LYS 31 lone 7 85 - 8 - 8661/5.2=2, 857/3.9=1, 868/3.9=1 HA ASN 87 - HE2 LYS 52 lone 7 74 - 9 - ~1550=3, ~1561=3 HA GLN 86 - HE2 LYS 52 lone 6 99 - 6 - 5.8/9441=2, 3333/7.1=1 HA ASN 87 - HE3 LYS 31 lone 5 77 - 7 - 868/3.9=1, 857/3.9=1 HA ASN 87 - HE2 LYS 31 lone 5 77 - 7 - 868/3.9=1, 857/3.9=1 HA THR 5 - HE2 LYS 52 lone 3 82 - 3 - 7421/7420=1 HA ALA 3 - HE2 LYS 52 lone 2 76 - 2 - Peak 902 from cnoeabs.peaks (1.98, 2.94, 41.91 ppm; 4.15 A): 3 out of 54 assignments used, quality = 1.00: * HB2 LYS 31 + HE2 LYS 31 OK 97 100 - 97 - 5.2=51, 1.8/903=16...(40) HB2 LYS 31 + HE3 LYS 31 OK 97 100 - 97 - 5.2=51, 1.8/914=16...(40) HB3 LEU 70 + HE2 LYS 52 OK 48 74 - 65 - ~9415=12, ~9416=12...(18) HB3 LEU 70 - HE2 LYS 31 OK 32 77 - 42 - 3.1/9417=6, ~9417=4...(20) HB3 LEU 70 - HE3 LYS 31 OK 32 77 - 42 - 3.1/9417=6, ~9417=4...(20) HB VAL 69 - HE2 LYS 52 OK 30 98 - 31 - ~8453=5, ~9806=5...(13) HB2 LYS 31 - HE2 LYS 52 OK 20 99 - 21 - 3.0/865=3, 3.0/876=3...(10) HB3 GLN 27 - HE2 LYS 31 OK 17 100 - 18 - 869/3.9=2, 858/3.9=2...(6) HB3 GLN 27 - HE3 LYS 31 OK 17 100 - 18 - 869/3.9=2, 858/3.9=2...(6) HB2 GLN 27 - HE2 LYS 31 OK 17 100 - 18 - 869/3.9=2, 858/3.9=2...(6) HB2 GLN 27 - HE3 LYS 31 OK 17 100 - 18 - 869/3.9=2, 858/3.9=2...(6) HB VAL 69 - HE3 LYS 31 OK 11 100 - 11 - 858/3.9=1, 869/3.9=1 HB VAL 69 - HE2 LYS 31 OK 11 100 - 11 - 858/3.9=1, 869/3.9=1 HB3 PRO 100 - HE3 LYS 31 poor 10 96 - 10 - 869/3.9=2, 858/3.9=2...(4) HB3 PRO 100 - HE2 LYS 31 poor 10 96 - 10 - 869/3.9=2, 858/3.9=2...(4) HG2 PRO 100 - HE2 LYS 31 lone 9 95 - 9 - 869/3.9=1, 858/3.9=1 HG3 PRO 100 - HE3 LYS 31 lone 9 95 - 9 - 869/3.9=1, 858/3.9=1 HG3 PRO 100 - HE2 LYS 31 lone 9 95 - 9 - 869/3.9=1, 858/3.9=1 HG2 PRO 100 - HE3 LYS 31 lone 9 95 - 9 - 869/3.9=1, 858/3.9=1 HB2 GLN 72 - HE2 LYS 52 lone 7 95 - 8 - 4.0/6992=2, 4.5/9440=2 HB3 GLN 19 - HE2 LYS 31 lone 7 100 - 7 - 3.0/3141=3, ~3141=2 HB3 GLN 19 - HE3 LYS 31 lone 7 100 - 7 - 3.0/3141=3, ~3141=2 HB ILE 90 - HE2 LYS 31 lone 7 99 - 7 - 10682/3.9=1 HB ILE 90 - HE3 LYS 31 lone 7 99 - 7 - 10682/3.9=1 HB3 GLN 19 - HE2 LYS 52 lone 7 99 - 7 - 3.0/3141=4 HB2 GLN 27 - HE2 LYS 52 lone 6 99 - 6 - HB3 GLN 27 - HE2 LYS 52 lone 6 99 - 6 - HB ILE 90 - HE2 LYS 52 lone 6 98 - 6 - HG13 ILE 90 - HE3 LYS 31 lone 5 85 - 6 - HG13 ILE 90 - HE2 LYS 31 lone 5 85 - 6 - HG13 ILE 90 - HE2 LYS 52 lone 4 82 - 5 - HB2 GLN 72 - HE3 LYS 31 lone 4 98 - 4 - 4.0/6992=1 HB2 GLN 72 - HE2 LYS 31 lone 4 98 - 4 - 4.0/6992=1 HB3 GLN 89 - HE2 LYS 31 lone 2 85 - 3 - HB3 GLN 89 - HE3 LYS 31 lone 2 85 - 3 - HB3 PRO 100 - HE2 LYS 52 lone 2 93 - 3 - HB VAL 6 - HE2 LYS 31 lone 2 96 - 2 - HB VAL 6 - HE3 LYS 31 lone 2 96 - 2 - HB2 GLU 54 - HE3 LYS 31 lone 2 90 - 2 - HB2 GLU 54 - HE2 LYS 31 lone 2 90 - 2 - HB2 GLU 94 - HE3 LYS 31 lone 2 100 - 2 - HB2 GLU 94 - HE2 LYS 31 lone 2 100 - 2 - HB3 GLU 63 - HE2 LYS 31 lone 2 65 - 3 - HB3 GLU 63 - HE3 LYS 31 lone 2 65 - 3 - HB3 GLN 89 - HE2 LYS 52 lone 2 82 - 2 - HG2 PRO 100 - HE2 LYS 52 lone 2 92 - 2 - HG3 PRO 100 - HE2 LYS 52 lone 2 92 - 2 - HB3 GLU 63 - HE2 LYS 52 lone 2 63 - 3 - HB2 GLU 54 - HE2 LYS 52 lone 2 87 - 2 - HB2 GLU 94 - HE2 LYS 52 lone 2 99 - 2 - HB3 GLU 101 - HE2 LYS 52 lone 1 70 - 2 - HB VAL 6 - HE2 LYS 52 lone 1 94 - 1 - HB3 GLU 101 - HE3 LYS 31 lone 1 73 - 1 - HB3 GLU 101 - HE2 LYS 31 lone 1 73 - 1 - Peak 903 from cnoeabs.peaks (1.67, 2.94, 41.91 ppm; 3.12 A): 2 out of 12 assignments used, quality = 0.96: * HB3 LYS 31 + HE2 LYS 31 OK 80 100 - 80 - 5.2=22, 892/3.0=9...(41) HB3 LYS 31 + HE3 LYS 31 OK 80 100 - 80 - 5.2=22, 892/3.0=9...(41) HB3 LYS 88 - HE2 LYS 31 OK 18 95 - 19 - 870/3.9=4, 859/3.9=4...(7) HB3 LYS 88 - HE3 LYS 31 OK 18 95 - 19 - 870/3.9=4, 859/3.9=4...(7) HB3 LYS 88 - HE2 LYS 52 OK 11 92 - 12 - 11293/3.0=1 HB3 LYS 31 - HE2 LYS 52 OK 10 99 - 11 - 3.0/864=2, 3.0/876=2, 3.0/831=1 HB3 PRO 43 - HE3 LYS 31 OK 10 75 - 14 - 870/3.9=2, 859/3.9=2...(5) HB3 PRO 43 - HE2 LYS 31 OK 10 75 - 14 - 870/3.9=2, 859/3.9=2...(5) HB VAL 25 - HE2 LYS 52 poor 7 65 - 11 - ~8154=2 HB VAL 25 - HE3 LYS 31 lone 2 68 - 2 - HB VAL 25 - HE2 LYS 31 lone 2 68 - 2 - HB3 PRO 43 - HE2 LYS 52 lone 1 72 - 1 - Peak 904 from cnoeabs.peaks (1.42, 2.94, 41.91 ppm; 3.10 A): 3 out of 30 assignments used, quality = 0.99: HG2 LYS 31 + HE3 LYS 31 OK 87 100 - 87 - 3.9=50, 1.8/876=11...(35) * HG2 LYS 31 + HE2 LYS 31 OK 87 100 - 87 - 3.9=50, 1.8/875=11...(35) HG LEU 70 + HE2 LYS 52 OK 47 99 - 48 - ~9415=8, ~9416=7...(17) HB3 LYS 52 - HE2 LYS 52 OK 33 78 - 43 - 4.7=28, ~1585=2, ~1588=2...(12) HG LEU 70 - HE3 LYS 31 OK 26 100 - 26 - 2.1/9417=3, 2.1/9442=3...(9) HG LEU 70 - HE2 LYS 31 OK 26 100 - 26 - 2.1/9417=3, 2.1/9442=3...(9) HB3 LYS 52 - HE3 LYS 31 OK 23 81 - 28 - 3.4/1558=4, 3.4/1569=3...(14) HB3 LYS 52 - HE2 LYS 31 OK 23 81 - 28 - 3.4/1558=4, 3.4/1569=3...(14) QB ALA 47 - HE2 LYS 52 OK 18 99 - 18 - 8305/3.0=6, 2.9/7420=5 HG2 LYS 31 - HE2 LYS 52 OK 17 99 - 18 - 864=3, 1.8/876=2, 3.0/903=1 HG13 ILE 11 - HE2 LYS 52 OK 17 99 - 17 - 10288/3.0=4, ~8766=2...(4) QB ALA 47 - HE3 LYS 31 OK 12 100 - 12 - 2.9/7420=4, ~7420=2, ~7423=2 QB ALA 47 - HE2 LYS 31 OK 12 100 - 12 - 2.9/7420=4, ~7420=2, ~7423=2 HG13 ILE 11 - HE2 LYS 31 OK 11 100 - 11 - 179/3.0=1, 179/3.0=1, 871/3.9=1 HG13 ILE 11 - HE3 LYS 31 OK 11 100 - 11 - 179/3.0=1, 179/3.0=1, 871/3.9=1 HB2 LYS 88 - HE3 LYS 31 poor 9 73 - 13 - 1.8/914=2, 871/3.9=2...(5) HB2 LYS 88 - HE2 LYS 31 poor 9 73 - 13 - 1.8/914=2, 871/3.9=2...(5) HB2 LYS 88 - HE2 LYS 52 poor 7 70 - 10 - 1.8/903=2 HB2 LEU 36 - HE2 LYS 52 poor 7 65 - 10 - 3.1/1579=1, 1031/3.0=1 HB2 LEU 36 - HE2 LYS 31 lone 4 68 - 6 - HB2 LEU 36 - HE3 LYS 31 lone 4 68 - 6 - HB ILE 77 - HE2 LYS 52 lone 4 59 - 6 - ~8509=2, 2434/4.7=1 QB ALA 3 - HE2 LYS 31 lone 2 61 - 4 - QB ALA 3 - HE3 LYS 31 lone 2 61 - 4 - QB ALA 57 - HE2 LYS 31 lone 2 94 - 2 - QB ALA 57 - HE3 LYS 31 lone 2 94 - 2 - QB ALA 57 - HE2 LYS 52 lone 2 91 - 2 - HB ILE 77 - HE2 LYS 31 lone 1 61 - 1 - HB ILE 77 - HE3 LYS 31 lone 1 61 - 1 - QB ALA 3 - HE2 LYS 52 lone 0 59 - 1 - Peak 905 from cnoeabs.peaks (1.37, 2.94, 41.91 ppm; 2.94 A): 2 out of 30 assignments used, quality = 0.97: * HG3 LYS 31 + HE2 LYS 31 OK 83 100 - 83 - 3.9=43, 876/1.8=10...(34) HG3 LYS 31 + HE3 LYS 31 OK 83 100 - 83 - 3.9=43, 876/1.8=10...(34) HB3 LYS 52 - HE2 LYS 52 OK 32 82 - 39 - 4.7=24, 3298/1.8=2...(12) HB3 LYS 52 - HE3 LYS 31 OK 21 85 - 25 - 3.4/1558=3, 3.4/1569=3...(12) HB3 LYS 52 - HE2 LYS 31 OK 21 85 - 25 - 3.4/1558=3, 3.4/1569=3...(12) HD3 LYS 84 - HE2 LYS 52 OK 19 99 - 19 - 3.0/1591=2, 3258/1.8=2, ~3247=1 HD3 LYS 58 - HE2 LYS 31 OK 16 99 - 17 - 1821/3.0=2, 1821/3.0=2 HD3 LYS 58 - HE3 LYS 31 OK 16 99 - 17 - 1821/3.0=2, 1821/3.0=2 HG3 LYS 84 - HE2 LYS 52 OK 16 98 - 16 - 3258/1.8=2, 3.8/1591=1 HG3 LYS 31 - HE2 LYS 52 OK 15 99 - 15 - 875=2, 1.8/864=2, 3300/1.8=1 HB2 LYS 88 - HE2 LYS 31 OK 11 91 - 12 - 1.8/903=2, 861/3.9=2...(5) HB2 LYS 88 - HE3 LYS 31 OK 11 91 - 12 - 1.8/903=2, 861/3.9=2...(5) HD3 LYS 58 - HE2 LYS 52 lone 10 97 - 10 - 10441/3.0=2, 9552/3.8=1 HB2 LYS 88 - HE2 LYS 52 lone 9 88 - 10 - 1.8/914=1 HG LEU 17 - HE2 LYS 52 lone 7 95 - 7 - 11251/4.7=1 QB ALA 64 - HE2 LYS 52 lone 5 98 - 6 - QB ALA 3 - HE2 LYS 31 lone 4 96 - 5 - QB ALA 3 - HE3 LYS 31 lone 4 96 - 5 - HG LEU 83 - HE2 LYS 52 lone 3 90 - 4 - HG LEU 83 - HE3 LYS 31 lone 3 93 - 3 - HG LEU 83 - HE2 LYS 31 lone 3 93 - 3 - QB ALA 64 - HE2 LYS 31 lone 3 100 - 2 - QB ALA 64 - HE3 LYS 31 lone 3 100 - 2 - HD3 LYS 84 - HE2 LYS 31 lone 2 100 - 2 - HD3 LYS 84 - HE3 LYS 31 lone 2 100 - 2 - HG3 LYS 84 - HE3 LYS 31 lone 2 100 - 2 - HG3 LYS 84 - HE2 LYS 31 lone 2 100 - 2 - HG LEU 17 - HE3 LYS 31 lone 1 98 - 1 - HG LEU 17 - HE2 LYS 31 lone 1 98 - 1 - QB ALA 3 - HE2 LYS 52 lone 1 94 - 1 - Peak 906 from cnoeabs.peaks (1.62, 2.94, 41.91 ppm; 2.41 A): 4 out of 39 assignments used, quality = 0.99: HD2 LYS 31 + HE3 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) * HD2 LYS 31 + HE2 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) HD3 LYS 31 + HE2 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) HD3 LYS 31 + HE3 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) HB2 LEU 70 - HE2 LYS 52 OK 20 91 - 22 - ~9415=3, ~9416=3...(9) HB ILE 28 - HE2 LYS 52 OK 13 99 - 13 - 755/3.0=2, 756/3.8=2, 754/3.8=1 HB2 LEU 70 - HE3 LYS 31 OK 12 94 - 13 - 3.1/9417=1, 3.1/9442=1, ~9417=1 HB2 LEU 70 - HE2 LYS 31 OK 12 94 - 13 - 3.1/9417=1, 3.1/9442=1, ~9417=1 HG13 ILE 67 - HE2 LYS 52 OK 11 81 - 13 - 1.8/1578=1, ~8428=1, 2128/3.0=1 HD3 LYS 31 - HE2 LYS 52 poor 10 99 - 10 - 3.0/864=1 HD2 LYS 31 - HE2 LYS 52 poor 10 99 - 10 - 3.0/864=1 HD2 LYS 58 - HE2 LYS 31 lone 9 100 - 9 - HD2 LYS 58 - HE3 LYS 31 lone 9 100 - 9 - HB2 LEU 55 - HE2 LYS 52 lone 8 89 - 9 - 3.1/9442=2, ~9419=1 HB ILE 11 - HE2 LYS 52 lone 7 98 - 7 - 8757/3.0=1 HB2 ARG 44 - HE2 LYS 31 lone 6 100 - 6 - HB2 ARG 44 - HE3 LYS 31 lone 6 100 - 6 - HB2 ARG 66 - HE2 LYS 52 lone 6 65 - 9 - HD2 LYS 58 - HE2 LYS 52 lone 5 99 - 5 - HB ILE 11 - HE3 LYS 31 lone 4 100 - 4 - HB ILE 11 - HE2 LYS 31 lone 4 100 - 4 - HB3 PRO 43 - HE2 LYS 31 lone 4 95 - 5 - HB3 PRO 43 - HE3 LYS 31 lone 4 95 - 5 - HG13 ILE 67 - HE2 LYS 31 lone 4 84 - 5 - HG13 ILE 67 - HE3 LYS 31 lone 4 84 - 5 - HB2 GLN 50 - HE2 LYS 31 lone 3 100 - 3 - HB2 GLN 50 - HE3 LYS 31 lone 3 100 - 3 - HB ILE 28 - HE2 LYS 31 lone 3 100 - 3 - HB ILE 28 - HE3 LYS 31 lone 3 100 - 3 - HB2 LEU 55 - HE3 LYS 31 lone 2 92 - 2 - HB2 LEU 55 - HE2 LYS 31 lone 2 92 - 2 - HB3 LYS 13 - HE2 LYS 52 lone 2 84 - 2 - HB2 ARG 66 - HE2 LYS 31 lone 2 68 - 3 - HB2 ARG 66 - HE3 LYS 31 lone 2 68 - 3 - HB2 GLN 50 - HE2 LYS 52 lone 1 99 - 1 - HB3 LYS 13 - HE2 LYS 31 lone 1 87 - 1 - HB3 LYS 13 - HE3 LYS 31 lone 1 87 - 1 - HB2 ARG 44 - HE2 LYS 52 lone 1 99 - 1 - HB3 PRO 43 - HE2 LYS 52 lone 0 92 - 0 - Peak 907 from cnoeabs.peaks (1.62, 2.94, 41.91 ppm; 2.41 A): 4 out of 39 assignments used, quality = 0.99: HD2 LYS 31 + HE3 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) HD2 LYS 31 + HE2 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) * HD3 LYS 31 + HE2 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) HD3 LYS 31 + HE3 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) HB2 LEU 70 - HE2 LYS 52 OK 20 91 - 22 - ~9415=3, ~9416=3...(9) HB ILE 28 - HE2 LYS 52 OK 13 99 - 13 - 755/3.0=2, 756/3.8=2, 754/3.8=1 HB2 LEU 70 - HE3 LYS 31 OK 12 94 - 13 - 3.1/9417=1, 3.1/9442=1, ~9417=1 HB2 LEU 70 - HE2 LYS 31 OK 12 94 - 13 - 3.1/9417=1, 3.1/9442=1, ~9417=1 HG13 ILE 67 - HE2 LYS 52 OK 11 81 - 13 - 1.8/1578=1, ~8428=1, 2128/3.0=1 HD3 LYS 31 - HE2 LYS 52 poor 10 99 - 10 - 3.0/864=1 HD2 LYS 31 - HE2 LYS 52 poor 10 99 - 10 - 3.0/864=1 HD2 LYS 58 - HE2 LYS 31 lone 9 100 - 9 - HD2 LYS 58 - HE3 LYS 31 lone 9 100 - 9 - HB2 LEU 55 - HE2 LYS 52 lone 8 89 - 9 - 3.1/9442=2, ~9419=1 HB ILE 11 - HE2 LYS 52 lone 7 98 - 7 - 8757/3.0=1 HB2 ARG 44 - HE2 LYS 31 lone 6 100 - 6 - HB2 ARG 44 - HE3 LYS 31 lone 6 100 - 6 - HB2 ARG 66 - HE2 LYS 52 lone 6 65 - 9 - HD2 LYS 58 - HE2 LYS 52 lone 5 99 - 5 - HB ILE 11 - HE3 LYS 31 lone 4 100 - 4 - HB ILE 11 - HE2 LYS 31 lone 4 100 - 4 - HB3 PRO 43 - HE2 LYS 31 lone 4 95 - 5 - HB3 PRO 43 - HE3 LYS 31 lone 4 95 - 5 - HG13 ILE 67 - HE2 LYS 31 lone 4 84 - 5 - HG13 ILE 67 - HE3 LYS 31 lone 4 84 - 5 - HB2 GLN 50 - HE2 LYS 31 lone 3 100 - 3 - HB2 GLN 50 - HE3 LYS 31 lone 3 100 - 3 - HB ILE 28 - HE2 LYS 31 lone 3 100 - 3 - HB ILE 28 - HE3 LYS 31 lone 3 100 - 3 - HB2 LEU 55 - HE3 LYS 31 lone 2 92 - 2 - HB2 LEU 55 - HE2 LYS 31 lone 2 92 - 2 - HB3 LYS 13 - HE2 LYS 52 lone 2 84 - 2 - HB2 ARG 66 - HE2 LYS 31 lone 2 68 - 3 - HB2 ARG 66 - HE3 LYS 31 lone 2 68 - 3 - HB2 GLN 50 - HE2 LYS 52 lone 1 99 - 1 - HB3 LYS 13 - HE2 LYS 31 lone 1 87 - 1 - HB3 LYS 13 - HE3 LYS 31 lone 1 87 - 1 - HB2 ARG 44 - HE2 LYS 52 lone 1 99 - 1 - HB3 PRO 43 - HE2 LYS 52 lone 0 92 - 0 - Peak 908 from cnoeabs.peaks (2.94, 2.94, 41.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 31 + HE3 LYS 31 OK 100 100 - 100 * HE2 LYS 31 + HE2 LYS 31 OK 100 100 - 100 HE2 LYS 52 + HE2 LYS 52 OK 99 99 - 100 Peak 909 from cnoeabs.peaks (2.94, 2.94, 41.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 31 + HE3 LYS 31 OK 100 100 - 100 HE2 LYS 31 + HE2 LYS 31 OK 100 100 - 100 HE2 LYS 52 + HE2 LYS 52 OK 99 99 - 100 Reference assignment not found: HE3 LYS 31 - HE2 LYS 31 Peak 912 from cnoeabs.peaks (4.31, 2.94, 41.91 ppm; 4.26 A): 2 out of 15 assignments used, quality = 0.99: HA LYS 31 + HE2 LYS 31 OK 92 100 - 92 - 5.8=40, 857/3.9=26...(22) * HA LYS 31 + HE3 LYS 31 OK 92 100 - 92 - 5.8=40, 857/3.9=26...(22) HA LYS 31 - HE2 LYS 52 OK 19 99 - 19 - 832=4, 9095/3.8=3...(7) HA GLN 86 - HE3 LYS 31 OK 12 100 - 12 - 868/3.9=2, 857/3.9=2...(6) HA GLN 86 - HE2 LYS 31 OK 12 100 - 12 - 868/3.9=2, 857/3.9=2...(6) HA ALA 3 - HE2 LYS 31 OK 11 79 - 14 - 868/3.9=3, 857/3.9=3...(6) HA ALA 3 - HE3 LYS 31 OK 11 79 - 14 - 868/3.9=3, 857/3.9=3...(6) HA THR 5 - HE2 LYS 31 lone 7 85 - 8 - 8661/5.2=2, 857/3.9=1, 868/3.9=1 HA THR 5 - HE3 LYS 31 lone 7 85 - 8 - 8661/5.2=2, 857/3.9=1, 868/3.9=1 HA ASN 87 - HE2 LYS 52 lone 7 74 - 9 - ~1550=3, ~1561=3 HA GLN 86 - HE2 LYS 52 lone 6 99 - 6 - 5.8/9441=2, 3333/7.1=1 HA ASN 87 - HE3 LYS 31 lone 5 77 - 7 - 868/3.9=1, 857/3.9=1 HA ASN 87 - HE2 LYS 31 lone 5 77 - 7 - 868/3.9=1, 857/3.9=1 HA THR 5 - HE2 LYS 52 lone 3 82 - 3 - 7421/7420=1 HA ALA 3 - HE2 LYS 52 lone 2 76 - 2 - Peak 913 from cnoeabs.peaks (1.98, 2.94, 41.91 ppm; 4.15 A): 3 out of 54 assignments used, quality = 1.00: HB2 LYS 31 + HE2 LYS 31 OK 97 100 - 97 - 5.2=51, 1.8/903=16...(40) * HB2 LYS 31 + HE3 LYS 31 OK 97 100 - 97 - 5.2=51, 1.8/914=16...(40) HB3 LEU 70 + HE2 LYS 52 OK 48 74 - 65 - ~9415=12, ~9416=12...(18) HB3 LEU 70 - HE2 LYS 31 OK 32 77 - 42 - 3.1/9417=6, ~9417=4...(20) HB3 LEU 70 - HE3 LYS 31 OK 32 77 - 42 - 3.1/9417=6, ~9417=4...(20) HB VAL 69 - HE2 LYS 52 OK 30 98 - 31 - ~8453=5, ~9806=5...(13) HB2 LYS 31 - HE2 LYS 52 OK 20 99 - 21 - 3.0/865=3, 3.0/876=3...(10) HB3 GLN 27 - HE2 LYS 31 OK 17 100 - 18 - 869/3.9=2, 858/3.9=2...(6) HB3 GLN 27 - HE3 LYS 31 OK 17 100 - 18 - 869/3.9=2, 858/3.9=2...(6) HB2 GLN 27 - HE2 LYS 31 OK 17 100 - 18 - 869/3.9=2, 858/3.9=2...(6) HB2 GLN 27 - HE3 LYS 31 OK 17 100 - 18 - 869/3.9=2, 858/3.9=2...(6) HB VAL 69 - HE3 LYS 31 OK 11 100 - 11 - 858/3.9=1, 869/3.9=1 HB VAL 69 - HE2 LYS 31 OK 11 100 - 11 - 858/3.9=1, 869/3.9=1 HB3 PRO 100 - HE3 LYS 31 poor 10 96 - 10 - 869/3.9=2, 858/3.9=2...(4) HB3 PRO 100 - HE2 LYS 31 poor 10 96 - 10 - 869/3.9=2, 858/3.9=2...(4) HG2 PRO 100 - HE2 LYS 31 lone 9 95 - 9 - 869/3.9=1, 858/3.9=1 HG3 PRO 100 - HE3 LYS 31 lone 9 95 - 9 - 869/3.9=1, 858/3.9=1 HG3 PRO 100 - HE2 LYS 31 lone 9 95 - 9 - 869/3.9=1, 858/3.9=1 HG2 PRO 100 - HE3 LYS 31 lone 9 95 - 9 - 869/3.9=1, 858/3.9=1 HB2 GLN 72 - HE2 LYS 52 lone 7 95 - 8 - 4.0/6992=2, 4.5/9440=2 HB3 GLN 19 - HE2 LYS 31 lone 7 100 - 7 - 3.0/3141=3, ~3141=2 HB3 GLN 19 - HE3 LYS 31 lone 7 100 - 7 - 3.0/3141=3, ~3141=2 HB ILE 90 - HE2 LYS 31 lone 7 99 - 7 - 10682/3.9=1 HB ILE 90 - HE3 LYS 31 lone 7 99 - 7 - 10682/3.9=1 HB3 GLN 19 - HE2 LYS 52 lone 7 99 - 7 - 3.0/3141=4 HB2 GLN 27 - HE2 LYS 52 lone 6 99 - 6 - HB3 GLN 27 - HE2 LYS 52 lone 6 99 - 6 - HB ILE 90 - HE2 LYS 52 lone 6 98 - 6 - HG13 ILE 90 - HE3 LYS 31 lone 5 85 - 6 - HG13 ILE 90 - HE2 LYS 31 lone 5 85 - 6 - HG13 ILE 90 - HE2 LYS 52 lone 4 82 - 5 - HB2 GLN 72 - HE3 LYS 31 lone 4 98 - 4 - 4.0/6992=1 HB2 GLN 72 - HE2 LYS 31 lone 4 98 - 4 - 4.0/6992=1 HB3 GLN 89 - HE2 LYS 31 lone 2 85 - 3 - HB3 GLN 89 - HE3 LYS 31 lone 2 85 - 3 - HB3 PRO 100 - HE2 LYS 52 lone 2 93 - 3 - HB VAL 6 - HE2 LYS 31 lone 2 96 - 2 - HB VAL 6 - HE3 LYS 31 lone 2 96 - 2 - HB2 GLU 54 - HE3 LYS 31 lone 2 90 - 2 - HB2 GLU 54 - HE2 LYS 31 lone 2 90 - 2 - HB2 GLU 94 - HE3 LYS 31 lone 2 100 - 2 - HB2 GLU 94 - HE2 LYS 31 lone 2 100 - 2 - HB3 GLU 63 - HE2 LYS 31 lone 2 65 - 3 - HB3 GLU 63 - HE3 LYS 31 lone 2 65 - 3 - HB3 GLN 89 - HE2 LYS 52 lone 2 82 - 2 - HG2 PRO 100 - HE2 LYS 52 lone 2 92 - 2 - HG3 PRO 100 - HE2 LYS 52 lone 2 92 - 2 - HB3 GLU 63 - HE2 LYS 52 lone 2 63 - 3 - HB2 GLU 54 - HE2 LYS 52 lone 2 87 - 2 - HB2 GLU 94 - HE2 LYS 52 lone 2 99 - 2 - HB3 GLU 101 - HE2 LYS 52 lone 1 70 - 2 - HB VAL 6 - HE2 LYS 52 lone 1 94 - 1 - HB3 GLU 101 - HE3 LYS 31 lone 1 73 - 1 - HB3 GLU 101 - HE2 LYS 31 lone 1 73 - 1 - Peak 914 from cnoeabs.peaks (1.67, 2.94, 41.91 ppm; 3.12 A): 2 out of 12 assignments used, quality = 0.96: HB3 LYS 31 + HE2 LYS 31 OK 80 100 - 80 - 5.2=22, 892/3.0=9...(41) * HB3 LYS 31 + HE3 LYS 31 OK 80 100 - 80 - 5.2=22, 892/3.0=9...(41) HB3 LYS 88 - HE2 LYS 31 OK 18 95 - 19 - 870/3.9=4, 859/3.9=4...(7) HB3 LYS 88 - HE3 LYS 31 OK 18 95 - 19 - 870/3.9=4, 859/3.9=4...(7) HB3 LYS 88 - HE2 LYS 52 OK 11 92 - 12 - 11293/3.0=1 HB3 LYS 31 - HE2 LYS 52 OK 10 99 - 11 - 3.0/864=2, 3.0/876=2, 3.0/831=1 HB3 PRO 43 - HE3 LYS 31 OK 10 75 - 14 - 870/3.9=2, 859/3.9=2...(5) HB3 PRO 43 - HE2 LYS 31 OK 10 75 - 14 - 870/3.9=2, 859/3.9=2...(5) HB VAL 25 - HE2 LYS 52 poor 7 65 - 11 - ~8154=2 HB VAL 25 - HE3 LYS 31 lone 2 68 - 2 - HB VAL 25 - HE2 LYS 31 lone 2 68 - 2 - HB3 PRO 43 - HE2 LYS 52 lone 1 72 - 1 - Peak 915 from cnoeabs.peaks (1.42, 2.94, 41.91 ppm; 3.10 A): 3 out of 30 assignments used, quality = 0.99: * HG2 LYS 31 + HE3 LYS 31 OK 87 100 - 87 - 3.9=50, 1.8/876=11...(35) HG2 LYS 31 + HE2 LYS 31 OK 87 100 - 87 - 3.9=50, 1.8/875=11...(35) HG LEU 70 + HE2 LYS 52 OK 47 99 - 48 - ~9415=8, ~9416=7...(17) HB3 LYS 52 - HE2 LYS 52 OK 33 78 - 43 - 4.7=28, ~1585=2, ~1588=2...(12) HG LEU 70 - HE3 LYS 31 OK 26 100 - 26 - 2.1/9417=3, 2.1/9442=3...(9) HG LEU 70 - HE2 LYS 31 OK 26 100 - 26 - 2.1/9417=3, 2.1/9442=3...(9) HB3 LYS 52 - HE3 LYS 31 OK 23 81 - 28 - 3.4/1558=4, 3.4/1569=3...(14) HB3 LYS 52 - HE2 LYS 31 OK 23 81 - 28 - 3.4/1558=4, 3.4/1569=3...(14) QB ALA 47 - HE2 LYS 52 OK 18 99 - 18 - 8305/3.0=6, 2.9/7420=5 HG2 LYS 31 - HE2 LYS 52 OK 17 99 - 18 - 864=3, 1.8/876=2, 3.0/903=1 HG13 ILE 11 - HE2 LYS 52 OK 17 99 - 17 - 10288/3.0=4, ~8766=2...(4) QB ALA 47 - HE3 LYS 31 OK 12 100 - 12 - 2.9/7420=4, ~7420=2, ~7423=2 QB ALA 47 - HE2 LYS 31 OK 12 100 - 12 - 2.9/7420=4, ~7420=2, ~7423=2 HG13 ILE 11 - HE2 LYS 31 OK 11 100 - 11 - 179/3.0=1, 179/3.0=1, 871/3.9=1 HG13 ILE 11 - HE3 LYS 31 OK 11 100 - 11 - 179/3.0=1, 179/3.0=1, 871/3.9=1 HB2 LYS 88 - HE3 LYS 31 poor 9 73 - 13 - 1.8/914=2, 871/3.9=2...(5) HB2 LYS 88 - HE2 LYS 31 poor 9 73 - 13 - 1.8/914=2, 871/3.9=2...(5) HB2 LYS 88 - HE2 LYS 52 poor 7 70 - 10 - 1.8/903=2 HB2 LEU 36 - HE2 LYS 52 poor 7 65 - 10 - 3.1/1579=1, 1031/3.0=1 HB2 LEU 36 - HE2 LYS 31 lone 4 68 - 6 - HB2 LEU 36 - HE3 LYS 31 lone 4 68 - 6 - HB ILE 77 - HE2 LYS 52 lone 4 59 - 6 - ~8509=2, 2434/4.7=1 QB ALA 3 - HE2 LYS 31 lone 2 61 - 4 - QB ALA 3 - HE3 LYS 31 lone 2 61 - 4 - QB ALA 57 - HE2 LYS 31 lone 2 94 - 2 - QB ALA 57 - HE3 LYS 31 lone 2 94 - 2 - QB ALA 57 - HE2 LYS 52 lone 2 91 - 2 - HB ILE 77 - HE2 LYS 31 lone 1 61 - 1 - HB ILE 77 - HE3 LYS 31 lone 1 61 - 1 - QB ALA 3 - HE2 LYS 52 lone 0 59 - 1 - Peak 916 from cnoeabs.peaks (1.37, 2.94, 41.91 ppm; 2.94 A): 2 out of 30 assignments used, quality = 0.97: HG3 LYS 31 + HE2 LYS 31 OK 83 100 - 83 - 3.9=43, 876/1.8=10...(34) * HG3 LYS 31 + HE3 LYS 31 OK 83 100 - 83 - 3.9=43, 876/1.8=10...(34) HB3 LYS 52 - HE2 LYS 52 OK 32 82 - 39 - 4.7=24, 3298/1.8=2...(12) HB3 LYS 52 - HE3 LYS 31 OK 21 85 - 25 - 3.4/1558=3, 3.4/1569=3...(12) HB3 LYS 52 - HE2 LYS 31 OK 21 85 - 25 - 3.4/1558=3, 3.4/1569=3...(12) HD3 LYS 84 - HE2 LYS 52 OK 19 99 - 19 - 3.0/1591=2, 3258/1.8=2, ~3247=1 HD3 LYS 58 - HE2 LYS 31 OK 16 99 - 17 - 1821/3.0=2, 1821/3.0=2 HD3 LYS 58 - HE3 LYS 31 OK 16 99 - 17 - 1821/3.0=2, 1821/3.0=2 HG3 LYS 84 - HE2 LYS 52 OK 16 98 - 16 - 3258/1.8=2, 3.8/1591=1 HG3 LYS 31 - HE2 LYS 52 OK 15 99 - 15 - 875=2, 1.8/864=2, 3300/1.8=1 HB2 LYS 88 - HE2 LYS 31 OK 11 91 - 12 - 1.8/903=2, 861/3.9=2...(5) HB2 LYS 88 - HE3 LYS 31 OK 11 91 - 12 - 1.8/903=2, 861/3.9=2...(5) HD3 LYS 58 - HE2 LYS 52 lone 10 97 - 10 - 10441/3.0=2, 9552/3.8=1 HB2 LYS 88 - HE2 LYS 52 lone 9 88 - 10 - 1.8/914=1 HG LEU 17 - HE2 LYS 52 lone 7 95 - 7 - 11251/4.7=1 QB ALA 64 - HE2 LYS 52 lone 5 98 - 6 - QB ALA 3 - HE2 LYS 31 lone 4 96 - 5 - QB ALA 3 - HE3 LYS 31 lone 4 96 - 5 - HG LEU 83 - HE2 LYS 52 lone 3 90 - 4 - HG LEU 83 - HE3 LYS 31 lone 3 93 - 3 - HG LEU 83 - HE2 LYS 31 lone 3 93 - 3 - QB ALA 64 - HE2 LYS 31 lone 3 100 - 2 - QB ALA 64 - HE3 LYS 31 lone 3 100 - 2 - HD3 LYS 84 - HE2 LYS 31 lone 2 100 - 2 - HD3 LYS 84 - HE3 LYS 31 lone 2 100 - 2 - HG3 LYS 84 - HE3 LYS 31 lone 2 100 - 2 - HG3 LYS 84 - HE2 LYS 31 lone 2 100 - 2 - HG LEU 17 - HE3 LYS 31 lone 1 98 - 1 - HG LEU 17 - HE2 LYS 31 lone 1 98 - 1 - QB ALA 3 - HE2 LYS 52 lone 1 94 - 1 - Peak 917 from cnoeabs.peaks (1.62, 2.94, 41.91 ppm; 2.41 A): 4 out of 39 assignments used, quality = 0.99: * HD2 LYS 31 + HE3 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) HD2 LYS 31 + HE2 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) HD3 LYS 31 + HE2 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) HD3 LYS 31 + HE3 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) HB2 LEU 70 - HE2 LYS 52 OK 20 91 - 22 - ~9415=3, ~9416=3...(9) HB ILE 28 - HE2 LYS 52 OK 13 99 - 13 - 755/3.0=2, 756/3.8=2, 754/3.8=1 HB2 LEU 70 - HE3 LYS 31 OK 12 94 - 13 - 3.1/9417=1, 3.1/9442=1, ~9417=1 HB2 LEU 70 - HE2 LYS 31 OK 12 94 - 13 - 3.1/9417=1, 3.1/9442=1, ~9417=1 HG13 ILE 67 - HE2 LYS 52 OK 11 81 - 13 - 1.8/1578=1, ~8428=1, 2128/3.0=1 HD3 LYS 31 - HE2 LYS 52 poor 10 99 - 10 - 3.0/864=1 HD2 LYS 31 - HE2 LYS 52 poor 10 99 - 10 - 3.0/864=1 HD2 LYS 58 - HE2 LYS 31 lone 9 100 - 9 - HD2 LYS 58 - HE3 LYS 31 lone 9 100 - 9 - HB2 LEU 55 - HE2 LYS 52 lone 8 89 - 9 - 3.1/9442=2, ~9419=1 HB ILE 11 - HE2 LYS 52 lone 7 98 - 7 - 8757/3.0=1 HB2 ARG 44 - HE2 LYS 31 lone 6 100 - 6 - HB2 ARG 44 - HE3 LYS 31 lone 6 100 - 6 - HB2 ARG 66 - HE2 LYS 52 lone 6 65 - 9 - HD2 LYS 58 - HE2 LYS 52 lone 5 99 - 5 - HB ILE 11 - HE3 LYS 31 lone 4 100 - 4 - HB ILE 11 - HE2 LYS 31 lone 4 100 - 4 - HB3 PRO 43 - HE2 LYS 31 lone 4 95 - 5 - HB3 PRO 43 - HE3 LYS 31 lone 4 95 - 5 - HG13 ILE 67 - HE2 LYS 31 lone 4 84 - 5 - HG13 ILE 67 - HE3 LYS 31 lone 4 84 - 5 - HB2 GLN 50 - HE2 LYS 31 lone 3 100 - 3 - HB2 GLN 50 - HE3 LYS 31 lone 3 100 - 3 - HB ILE 28 - HE2 LYS 31 lone 3 100 - 3 - HB ILE 28 - HE3 LYS 31 lone 3 100 - 3 - HB2 LEU 55 - HE3 LYS 31 lone 2 92 - 2 - HB2 LEU 55 - HE2 LYS 31 lone 2 92 - 2 - HB3 LYS 13 - HE2 LYS 52 lone 2 84 - 2 - HB2 ARG 66 - HE2 LYS 31 lone 2 68 - 3 - HB2 ARG 66 - HE3 LYS 31 lone 2 68 - 3 - HB2 GLN 50 - HE2 LYS 52 lone 1 99 - 1 - HB3 LYS 13 - HE2 LYS 31 lone 1 87 - 1 - HB3 LYS 13 - HE3 LYS 31 lone 1 87 - 1 - HB2 ARG 44 - HE2 LYS 52 lone 1 99 - 1 - HB3 PRO 43 - HE2 LYS 52 lone 0 92 - 0 - Peak 918 from cnoeabs.peaks (1.62, 2.94, 41.91 ppm; 2.41 A): 4 out of 39 assignments used, quality = 0.99: HD2 LYS 31 + HE3 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) HD2 LYS 31 + HE2 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) HD3 LYS 31 + HE2 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) * HD3 LYS 31 + HE3 LYS 31 OK 73 100 - 73 - 3.0=54, 3.0/875=5...(24) HB2 LEU 70 - HE2 LYS 52 OK 20 91 - 22 - ~9415=3, ~9416=3...(9) HB ILE 28 - HE2 LYS 52 OK 13 99 - 13 - 755/3.0=2, 756/3.8=2, 754/3.8=1 HB2 LEU 70 - HE3 LYS 31 OK 12 94 - 13 - 3.1/9417=1, 3.1/9442=1, ~9417=1 HB2 LEU 70 - HE2 LYS 31 OK 12 94 - 13 - 3.1/9417=1, 3.1/9442=1, ~9417=1 HG13 ILE 67 - HE2 LYS 52 OK 11 81 - 13 - 1.8/1578=1, ~8428=1, 2128/3.0=1 HD3 LYS 31 - HE2 LYS 52 poor 10 99 - 10 - 3.0/864=1 HD2 LYS 31 - HE2 LYS 52 poor 10 99 - 10 - 3.0/864=1 HD2 LYS 58 - HE2 LYS 31 lone 9 100 - 9 - HD2 LYS 58 - HE3 LYS 31 lone 9 100 - 9 - HB2 LEU 55 - HE2 LYS 52 lone 8 89 - 9 - 3.1/9442=2, ~9419=1 HB ILE 11 - HE2 LYS 52 lone 7 98 - 7 - 8757/3.0=1 HB2 ARG 44 - HE2 LYS 31 lone 6 100 - 6 - HB2 ARG 44 - HE3 LYS 31 lone 6 100 - 6 - HB2 ARG 66 - HE2 LYS 52 lone 6 65 - 9 - HD2 LYS 58 - HE2 LYS 52 lone 5 99 - 5 - HB ILE 11 - HE3 LYS 31 lone 4 100 - 4 - HB ILE 11 - HE2 LYS 31 lone 4 100 - 4 - HB3 PRO 43 - HE2 LYS 31 lone 4 95 - 5 - HB3 PRO 43 - HE3 LYS 31 lone 4 95 - 5 - HG13 ILE 67 - HE2 LYS 31 lone 4 84 - 5 - HG13 ILE 67 - HE3 LYS 31 lone 4 84 - 5 - HB2 GLN 50 - HE2 LYS 31 lone 3 100 - 3 - HB2 GLN 50 - HE3 LYS 31 lone 3 100 - 3 - HB ILE 28 - HE2 LYS 31 lone 3 100 - 3 - HB ILE 28 - HE3 LYS 31 lone 3 100 - 3 - HB2 LEU 55 - HE3 LYS 31 lone 2 92 - 2 - HB2 LEU 55 - HE2 LYS 31 lone 2 92 - 2 - HB3 LYS 13 - HE2 LYS 52 lone 2 84 - 2 - HB2 ARG 66 - HE2 LYS 31 lone 2 68 - 3 - HB2 ARG 66 - HE3 LYS 31 lone 2 68 - 3 - HB2 GLN 50 - HE2 LYS 52 lone 1 99 - 1 - HB3 LYS 13 - HE2 LYS 31 lone 1 87 - 1 - HB3 LYS 13 - HE3 LYS 31 lone 1 87 - 1 - HB2 ARG 44 - HE2 LYS 52 lone 1 99 - 1 - HB3 PRO 43 - HE2 LYS 52 lone 0 92 - 0 - Peak 919 from cnoeabs.peaks (2.94, 2.94, 41.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 31 + HE3 LYS 31 OK 100 100 - 100 HE2 LYS 31 + HE2 LYS 31 OK 100 100 - 100 HE2 LYS 52 + HE2 LYS 52 OK 99 99 - 100 Reference assignment not found: HE2 LYS 31 - HE3 LYS 31 Peak 920 from cnoeabs.peaks (2.94, 2.94, 41.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 31 + HE3 LYS 31 OK 100 100 - 100 HE2 LYS 31 + HE2 LYS 31 OK 100 100 - 100 HE2 LYS 52 + HE2 LYS 52 OK 99 99 - 100 Peak 922 from cnoeabs.peaks (8.00, 4.45, 44.47 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * H GLY 32 + HA2 GLY 32 OK 100 100 - 100 - 3.0=100 HD22 ASN 85 - HA2 GLY 32 lone 6 81 - 7 - 10015=2, 926/1.8=2, ~7483=1 HD22 ASN 68 - HA2 GLY 32 lone 5 99 - 5 - 926/1.8=2, 6416/3.6=1 H GLN 96 - HA2 GLY 32 lone 1 70 - 2 - Peak 923 from cnoeabs.peaks (4.45, 4.45, 44.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 32 + HA2 GLY 32 OK 100 100 - 100 Peak 924 from cnoeabs.peaks (3.83, 4.45, 44.47 ppm; 2.57 A): 1 out of 12 assignments used, quality = 1.00: * HA3 GLY 32 + HA2 GLY 32 OK 100 100 - 100 - 1.8=100 HA VAL 69 - HA2 GLY 32 lone 3 81 - 4 - 6413/3.0=1 HD3 PRO 43 - HA2 GLY 32 lone 2 82 - 3 - HA LYS 84 - HA2 GLY 32 lone 2 79 - 2 - HB3 SER 107 - HA2 GLY 32 lone 1 97 - 1 - HA ALA 73 - HA2 GLY 32 lone 1 88 - 1 - HB3 SER 105 - HA2 GLY 32 lone 1 90 - 1 - HB2 SER 105 - HA2 GLY 32 lone 1 88 - 1 - HA GLN 81 - HA2 GLY 32 lone 1 82 - 1 - HA GLU 94 - HA2 GLY 32 lone 1 59 - 1 - HA LYS 98 - HA2 GLY 32 lone 1 88 - 1 - HB3 SER 4 - HA2 GLY 32 lone 0 75 - 0 - Peak 925 from cnoeabs.peaks (8.24, 4.45, 44.47 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.87: * H THR 33 + HA2 GLY 32 OK 87 100 - 87 - 3.6=72, 929/1.8=33...(5) H SER 38 - HA2 GLY 32 lone 3 65 - 5 - 4.0/9097=2, 929/1.8=1 H ALA 93 - HA2 GLY 32 lone 2 70 - 3 - Peak 926 from cnoeabs.peaks (8.00, 3.83, 44.47 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * H GLY 32 + HA3 GLY 32 OK 100 100 - 100 - 3.0=100 HD22 ASN 68 - HA3 GLY 32 lone 6 99 - 6 - 922/1.8=2 HD22 ASN 85 - HA3 GLY 32 lone 5 81 - 6 - 10015/1.8=2, ~7483=1 H GLN 96 - HA3 GLY 32 lone 1 70 - 2 - Peak 927 from cnoeabs.peaks (4.45, 3.83, 44.47 ppm; 2.54 A): 1 out of 6 assignments used, quality = 1.00: * HA2 GLY 32 + HA3 GLY 32 OK 100 100 - 100 - 1.8=100 HA VAL 21 - HA3 GLY 32 lone 8 100 - 8 - 6412/3.0=1 HA SER 9 - HA3 GLY 32 lone 6 94 - 6 - 6412/3.0=2, 2962=1 HA SER 107 - HA3 GLY 32 lone 1 77 - 1 - HA GLU 101 - HA3 GLY 32 lone 1 77 - 1 - HA ASP 82 - HA3 GLY 32 lone 0 68 - 1 - Peak 928 from cnoeabs.peaks (3.83, 3.83, 44.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 32 + HA3 GLY 32 OK 100 100 - 100 Peak 929 from cnoeabs.peaks (8.24, 3.83, 44.47 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.86: * H THR 33 + HA3 GLY 32 OK 86 100 - 86 - 3.6=69, 6417/1.8=34...(5) H SER 38 - HA3 GLY 32 lone 3 65 - 5 - 4.0/8211=2, 925/1.8=1 H ALA 93 - HA3 GLY 32 lone 2 70 - 3 - Peak 930 from cnoeabs.peaks (8.24, 5.25, 59.81 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * H THR 33 + HA THR 33 OK 100 100 - 100 - 3.0=100 H SER 38 - HA THR 33 poor 7 65 - 11 - 940/3.2=2, 935/3.0=2...(4) H ALA 93 - HA THR 33 lone 1 70 - 2 - Peak 931 from cnoeabs.peaks (5.25, 5.25, 59.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 33 + HA THR 33 OK 100 100 - 100 Peak 932 from cnoeabs.peaks (3.95, 5.25, 59.81 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 33 + HA THR 33 OK 100 100 - 100 - 3.0=100 HA LEU 70 - HA THR 33 OK 34 100 - 34 - 3.0/8226=6, 942/3.2=5...(12) HA3 GLY 30 - HA THR 33 poor 8 77 - 11 - 6420/3.0=2, 6426/3.6=1...(5) Peak 933 from cnoeabs.peaks (1.02, 5.25, 59.81 ppm; 3.02 A): 1 out of 4 assignments used, quality = 0.95: * QG2 THR 33 + HA THR 33 OK 95 100 - 95 - 3.2=83, 2.1/936=28...(19) HG12 ILE 11 - HA THR 33 OK 25 75 - 34 - 2.1/11213=7, 938/3.0=4...(15) HB3 GLN 50 - HA THR 33 OK 11 98 - 11 - 6421/3.0=2, 6427/3.6=2 QG2 THR 37 - HA THR 33 lone 8 92 - 9 - 6421/3.0=2, 6427/3.6=1 Peak 934 from cnoeabs.peaks (9.01, 5.25, 59.81 ppm; 2.97 A): 2 out of 2 assignments used, quality = 0.88: * H SER 34 + HA THR 33 OK 82 100 - 82 - 3.6=57, 6426/3.0=17...(12) H ASP 26 + HA THR 33 OK 36 98 - 37 - 939/3.0=9, 944/3.2=8...(12) Peak 935 from cnoeabs.peaks (8.24, 3.95, 71.45 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.97: * H THR 33 + HB THR 33 OK 97 100 - 97 - 3.9=85, 940/2.1=36...(10) H SER 38 - HB THR 33 poor 7 65 - 11 - 940/2.1=3, 930/3.0=2...(4) H ALA 93 - HB THR 33 lone 1 70 - 1 - Peak 936 from cnoeabs.peaks (5.25, 3.95, 71.45 ppm; 2.94 A): 1 out of 2 assignments used, quality = 0.97: * HA THR 33 + HB THR 33 OK 97 100 - 97 - 3.0=92, 941/2.1=28...(13) HA PHE 104 - HB THR 33 OK 14 100 - 14 - 941/2.1=5, 6425/4.4=2...(4) Peak 937 from cnoeabs.peaks (3.95, 3.95, 71.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 33 + HB THR 33 OK 100 100 - 100 Peak 938 from cnoeabs.peaks (1.02, 3.95, 71.45 ppm; 2.66 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 33 + HB THR 33 OK 100 100 - 100 - 2.1=100 HG12 ILE 11 - HB THR 33 OK 22 75 - 29 - ~9106=4, 933/3.0=3...(12) HB3 GLN 50 - HB THR 33 lone 8 98 - 8 - 933/3.0=1 QG2 THR 37 - HB THR 33 lone 6 92 - 7 - 6421/3.9=1, 933/3.0=1 Peak 939 from cnoeabs.peaks (9.01, 3.95, 71.45 ppm; 3.01 A): 2 out of 2 assignments used, quality = 0.81: * H SER 34 + HB THR 33 OK 68 100 - 68 - 6426=36, 6425/3.0=21...(8) H ASP 26 + HB THR 33 OK 42 98 - 43 - 944/2.1=11, 934/3.0=7...(8) Peak 940 from cnoeabs.peaks (8.24, 1.02, 21.57 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.85: * H THR 33 + QG2 THR 33 OK 85 100 - 85 - 4.0=55, 3.0/941=26...(9) H SER 38 - QG2 THR 33 poor 7 65 - 11 - 935/2.1=2, 6462=2...(4) H ALA 93 - QG2 THR 33 lone 1 70 - 1 - Peak 941 from cnoeabs.peaks (5.25, 1.02, 21.57 ppm; 2.77 A): 2 out of 2 assignments used, quality = 0.88: * HA THR 33 + QG2 THR 33 OK 86 100 - 86 - 3.2=64, 936/2.1=24...(13) HA PHE 104 + QG2 THR 33 OK 14 100 - 14 - 936/2.1=3, 6425/4.1=2...(7) Peak 942 from cnoeabs.peaks (3.95, 1.02, 21.57 ppm; 2.59 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 33 + QG2 THR 33 OK 100 100 - 100 - 2.1=100 HA LEU 70 - QG2 THR 33 OK 24 100 - 24 - 3.0/11214=4, 932/3.2=3...(9) HA3 GLY 30 - QG2 THR 33 lone 4 77 - 6 - Peak 943 from cnoeabs.peaks (1.02, 1.02, 21.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 33 + QG2 THR 33 OK 100 100 - 100 Peak 944 from cnoeabs.peaks (9.01, 1.02, 21.57 ppm; 3.14 A): 2 out of 2 assignments used, quality = 0.87: * H SER 34 + QG2 THR 33 OK 76 100 - 76 - 4.1=45, 6426/2.1=24...(11) H ASP 26 + QG2 THR 33 OK 47 98 - 48 - 939/2.1=13, 934/3.2=7...(11) Peak 945 from cnoeabs.peaks (9.01, 4.97, 54.98 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H SER 34 + HA SER 34 OK 100 100 - 100 - 2.9=100 H ASP 26 - HA SER 34 OK 24 98 - 24 - 953/3.0=7, 949/3.0=7...(6) Peak 946 from cnoeabs.peaks (4.97, 4.97, 54.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 34 + HA SER 34 OK 100 100 - 100 Peak 947 from cnoeabs.peaks (3.74, 4.97, 54.98 ppm; 2.61 A): 2 out of 8 assignments used, quality = 0.95: * HB2 SER 34 + HA SER 34 OK 83 100 - 83 - 3.0=64, 1.8/954=23...(12) HD3 PRO 35 + HA SER 34 OK 72 98 - 74 - 3.8=33, 1.8/957=23...(18) HA3 GLY 97 - HA SER 34 lone 5 79 - 6 - 967/3.8=1 HA ARG 44 - HA SER 34 lone 2 77 - 3 - 967/3.8=1 HB3 TRP 16 - HA SER 34 lone 2 59 - 4 - 4.0/6158=3 HA TRP 80 - HA SER 34 lone 1 73 - 1 - HA LEU 55 - HA SER 34 lone 1 73 - 1 - HB3 SER 38 - HA SER 34 lone 0 59 - 1 - Peak 948 from cnoeabs.peaks (3.65, 4.97, 54.98 ppm; 2.87 A): 1 out of 8 assignments used, quality = 0.94: * HB3 SER 34 + HA SER 34 OK 94 100 - 94 - 3.0=85, 1.8/950=27...(12) HA2 GLY 97 - HA SER 34 lone 8 98 - 8 - 2680/3.8=3, 6430/2.9=1 HA GLU 63 - HA SER 34 lone 7 91 - 8 - 952/3.0=1, 6430/2.9=1 HD3 PRO 100 - HA SER 34 lone 5 82 - 5 - 952/3.0=1 HB3 SER 9 - HA SER 34 lone 4 100 - 4 - 6430/2.9=1 HB2 SER 9 - HA SER 34 lone 4 100 - 4 - 6430/2.9=1 HB3 PHE 79 - HA SER 34 lone 3 97 - 3 - HA LEU 83 - HA SER 34 lone 1 70 - 1 - Peak 949 from cnoeabs.peaks (9.01, 3.74, 64.80 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.91: * H SER 34 + HB2 SER 34 OK 88 100 - 88 - 4.0=56, 953/1.8=27...(13) H ASP 26 + HB2 SER 34 OK 26 98 - 27 - 953/1.8=8, 4.7/8229=6...(7) Peak 950 from cnoeabs.peaks (4.97, 3.74, 64.80 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.97: * HA SER 34 + HB2 SER 34 OK 97 100 - 97 - 3.0=90, 954/1.8=29...(14) HA LEU 15 - HB2 SER 34 OK 20 98 - 20 - 954/1.8=6, 3.6/8229=4...(8) Peak 951 from cnoeabs.peaks (3.74, 3.74, 64.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 34 + HB2 SER 34 OK 100 100 - 100 Peak 952 from cnoeabs.peaks (3.65, 3.74, 64.80 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: * HB3 SER 34 + HB2 SER 34 OK 100 100 - 100 - 1.8=100 HA GLU 63 - HB2 SER 34 lone 7 91 - 8 - 3.0/8230=1 HA2 GLY 97 - HB2 SER 34 lone 6 98 - 6 - 2680/4.9=1, 2680=1 HD3 PRO 100 - HB2 SER 34 lone 5 82 - 6 - HB3 SER 9 - HB2 SER 34 lone 3 100 - 3 - HB2 SER 9 - HB2 SER 34 lone 3 100 - 3 - HB3 PHE 79 - HB2 SER 34 lone 2 97 - 2 - HA LEU 83 - HB2 SER 34 lone 1 70 - 1 - Peak 953 from cnoeabs.peaks (9.01, 3.65, 64.80 ppm; 3.31 A): 2 out of 2 assignments used, quality = 0.91: * H SER 34 + HB3 SER 34 OK 88 100 - 88 - 4.0=56, 949/1.8=27...(13) H ASP 26 + HB3 SER 34 OK 27 98 - 28 - 949/1.8=8, 4.7/9115=6...(7) Peak 954 from cnoeabs.peaks (4.97, 3.65, 64.80 ppm; 2.84 A): 2 out of 2 assignments used, quality = 0.95: * HA SER 34 + HB3 SER 34 OK 93 100 - 93 - 3.0=83, 950/1.8=26...(14) HA LEU 15 + HB3 SER 34 OK 18 98 - 18 - 950/1.8=5, 3.6/9115=3...(8) Peak 955 from cnoeabs.peaks (3.74, 3.65, 64.80 ppm; 2.40 A): 2 out of 8 assignments used, quality = 1.00: * HB2 SER 34 + HB3 SER 34 OK 100 100 - 100 - 1.8=100 HD3 PRO 35 + HB3 SER 34 OK 53 98 - 54 - 959/3.0=12, 4.9=12...(18) HA3 GLY 97 - HB3 SER 34 lone 5 79 - 6 - 2683=1 HB3 TRP 16 - HB3 SER 34 lone 2 59 - 3 - 4.0/9115=2 HA ARG 44 - HB3 SER 34 lone 1 77 - 2 - HA TRP 80 - HB3 SER 34 lone 1 73 - 1 - HA LEU 55 - HB3 SER 34 lone 1 73 - 1 - HB3 SER 38 - HB3 SER 34 lone 0 59 - 1 - Peak 956 from cnoeabs.peaks (3.65, 3.65, 64.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 34 + HB3 SER 34 OK 100 100 - 100 Peak 957 from cnoeabs.peaks (4.97, 3.70, 50.66 ppm; 2.96 A): 2 out of 2 assignments used, quality = 0.85: * HA SER 34 + HD2 PRO 35 OK 82 100 - 82 - 3.8=48, 10945/2.3=17...(18) HA LEU 15 + HD2 PRO 35 OK 13 98 - 13 - 10944/2.3=4, 10945/2.3=4...(5) Peak 958 from cnoeabs.peaks (3.70, 4.97, 54.98 ppm; 2.71 A): 1 out of 9 assignments used, quality = 0.76: * HD2 PRO 35 + HA SER 34 OK 76 100 - 76 - 3.8=37, 1.8/959=24...(18) HA GLU 63 - HA SER 34 lone 7 90 - 7 - 974/3.8=2 HA GLN 96 - HA SER 34 lone 5 100 - 5 - 974/3.8=2, 1014/10945=1 HA2 GLY 97 - HA SER 34 lone 5 77 - 6 - 2680/3.8=2 HA GLN 50 - HA SER 34 lone 3 100 - 3 - HA LEU 55 - HA SER 34 lone 2 98 - 2 - HA LEU 83 - HA SER 34 lone 2 99 - 2 - HB3 PHE 79 - HA SER 34 lone 2 79 - 2 - HB3 SER 38 - HA SER 34 lone 1 100 - 1 - Peak 959 from cnoeabs.peaks (4.97, 3.75, 50.66 ppm; 2.97 A): 2 out of 2 assignments used, quality = 0.88: * HA SER 34 + HD3 PRO 35 OK 86 100 - 86 - 3.8=49, 958/1.8=28...(18) HA LEU 15 + HD3 PRO 35 OK 14 98 - 14 - 10944/2.3=4, 10945/2.3=4...(5) Peak 960 from cnoeabs.peaks (3.75, 4.97, 54.98 ppm; 2.67 A): 2 out of 7 assignments used, quality = 0.96: HB2 SER 34 + HA SER 34 OK 84 98 - 86 - 3.0=68, 1.8/954=25...(12) * HD3 PRO 35 + HA SER 34 OK 76 100 - 76 - 3.8=35, 1.8/957=24...(18) HA3 GLY 97 - HA SER 34 lone 6 95 - 6 - 2683/3.8=2 HB3 TRP 16 - HA SER 34 lone 3 82 - 4 - 4.0/6158=3 HA ARG 44 - HA SER 34 lone 3 94 - 3 - 967/3.8=1 HA TRP 80 - HA SER 34 lone 1 92 - 1 - HB2 PHE 79 - HA SER 34 lone 1 61 - 2 - Peak 961 from cnoeabs.peaks (5.05, 3.70, 50.66 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 35 + HD2 PRO 35 OK 100 100 - 100 - 3.6=100 HA GLN 27 + HD2 PRO 35 OK 65 93 - 70 - 1009/2.3=12, 1001/2.3=12...(18) HA PHE 40 - HD2 PRO 35 OK 23 94 - 24 - 993/3.0=4, 985/3.0=4...(8) HA LEU 17 - HD2 PRO 35 OK 17 100 - 17 - 985/3.0=4, 993/3.0=4...(4) Peak 962 from cnoeabs.peaks (2.18, 3.70, 50.66 ppm; 4.21 A): 6 out of 10 assignments used, quality = 1.00: * HB2 PRO 35 + HD2 PRO 35 OK 100 100 - 100 - 3.0=100 HG3 GLN 27 + HD2 PRO 35 OK 65 100 - 66 - 738/2.3=9, 1.8/964=9...(20) HG2 GLU 110 + HD2 PRO 35 OK 65 94 - 69 - 3066/2.3=10, 3069/2.3=8...(24) HG3 GLN 96 + HD2 PRO 35 OK 64 95 - 68 - 1010/2.3=6, 2670=6...(30) HG2 GLU 63 + HD2 PRO 35 OK 63 99 - 63 - 1010/2.3=6, 1002/2.3=6...(31) HG3 GLU 63 + HD2 PRO 35 OK 62 99 - 63 - 1010/2.3=6, 1002/2.3=6...(31) HB VAL 102 - HD2 PRO 35 OK 14 100 - 14 - 735/3.6=2, 738/2.3=1...(6) HB2 ASN 20 - HD2 PRO 35 lone 4 82 - 5 - HB3 GLU 94 - HD2 PRO 35 lone 2 71 - 3 - HG2 GLU 94 - HD2 PRO 35 lone 2 63 - 3 - Peak 963 from cnoeabs.peaks (1.76, 3.70, 50.66 ppm; 3.82 A): 3 out of 6 assignments used, quality = 1.00: * HB3 PRO 35 + HD2 PRO 35 OK 100 100 - 100 - 3.0=100 HB3 LEU 36 + HD2 PRO 35 OK 51 99 - 52 - 1003/2.3=8, 1011/2.3=8...(15) HB2 GLN 96 + HD2 PRO 35 OK 48 71 - 67 - 1011/2.3=7, 1003/2.3=7...(34) HG LEU 55 - HD2 PRO 35 OK 35 98 - 36 - 2.1/1696=5, 1003/2.3=4...(14) HB ILE 23 - HD2 PRO 35 OK 22 94 - 23 - 1003/2.3=3, 1011/2.3=3...(7) HG12 ILE 23 - HD2 PRO 35 OK 14 65 - 21 - 1680=2, 1003/2.3=2...(11) Peak 964 from cnoeabs.peaks (2.06, 3.70, 50.66 ppm; 3.24 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 35 + HD2 PRO 35 OK 100 100 - 100 - 2.3=100 HG2 GLN 27 + HD2 PRO 35 OK 48 99 - 49 - 730/3.0=6, 1012/2.3=6...(17) HG3 GLU 110 - HD2 PRO 35 OK 36 77 - 46 - 3073/2.3=6, ~3066=5...(21) HB2 GLU 63 - HD2 PRO 35 OK 32 70 - 46 - 1966=4, 1012/2.3=4...(27) HG3 GLN 50 - HD2 PRO 35 OK 26 92 - 28 - 1431=6, 1.8/1422=4...(13) HB2 GLN 49 - HD2 PRO 35 OK 11 100 - 11 - ~1366=2, 4.3/6589=2...(5) QE MET 92 - HD2 PRO 35 lone 6 82 - 7 - 11029/3.0=2 HB2 TYR 39 - HD2 PRO 35 lone 5 79 - 6 - Peak 965 from cnoeabs.peaks (1.90, 3.70, 50.66 ppm; 3.28 A): 2 out of 10 assignments used, quality = 1.00: * HG3 PRO 35 + HD2 PRO 35 OK 100 100 - 100 - 2.3=100 HB2 GLU 110 + HD2 PRO 35 OK 48 99 - 49 - 3055/2.3=9, 3054/3.0=6...(25) HB3 GLN 96 - HD2 PRO 35 OK 43 81 - 53 - 1005/2.3=5, 1.8/963=5...(26) HB3 ARG 44 - HD2 PRO 35 OK 29 96 - 31 - 1270/1.8=6, ~1261=4...(14) HB3 GLU 63 - HD2 PRO 35 OK 27 59 - 45 - 1.8/1966=5, 1005/2.3=3...(28) HB2 GLU 56 - HD2 PRO 35 OK 14 99 - 14 - 3.0/9527=3, 4.0/6716=2...(6) HG3 GLU 56 - HD2 PRO 35 OK 10 100 - 10 - 4.0/9527=2, 5.2/6716=1 HG3 PRO 43 - HD2 PRO 35 lone 4 90 - 4 - HB3 LEU 12 - HD2 PRO 35 lone 2 61 - 3 - HB VAL 103 - HD2 PRO 35 lone 1 75 - 1 - Peak 966 from cnoeabs.peaks (3.70, 3.70, 50.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 35 + HD2 PRO 35 OK 100 100 - 100 Peak 967 from cnoeabs.peaks (3.75, 3.70, 50.66 ppm; 2.62 A): 2 out of 7 assignments used, quality = 1.00: * HD3 PRO 35 + HD2 PRO 35 OK 100 100 - 100 - 1.8=100 HB2 SER 34 + HD2 PRO 35 OK 61 98 - 62 - 4.9=16, 3.0/957=15...(15) HA3 GLY 97 - HD2 PRO 35 OK 22 95 - 23 - 2683=3, ~2680=3...(10) HA ARG 44 - HD2 PRO 35 OK 16 94 - 17 - 1254/2.3=3, 1007/2.3=2...(8) HB2 PHE 79 - HD2 PRO 35 lone 3 61 - 5 - HA TRP 80 - HD2 PRO 35 lone 3 92 - 3 - HB3 TRP 16 - HD2 PRO 35 lone 2 82 - 2 - Peak 969 from cnoeabs.peaks (5.05, 3.75, 50.66 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 35 + HD3 PRO 35 OK 100 100 - 100 - 3.6=100 HA GLN 27 + HD3 PRO 35 OK 65 93 - 70 - 1009/2.3=12, 1001/2.3=12...(17) HA PHE 40 - HD3 PRO 35 OK 20 94 - 21 - 993/3.0=5, 985/3.0=4...(6) HA LEU 17 - HD3 PRO 35 OK 16 100 - 16 - 985/3.0=4, 993/3.0=4...(4) Peak 970 from cnoeabs.peaks (2.18, 3.75, 50.66 ppm; 4.11 A): 6 out of 10 assignments used, quality = 1.00: * HB2 PRO 35 + HD3 PRO 35 OK 100 100 - 100 - 3.0=100 HG3 GLN 96 + HD3 PRO 35 OK 65 95 - 68 - 1010/2.3=6, 3.0/973=6...(32) HG2 GLU 63 + HD3 PRO 35 OK 64 99 - 65 - 1010/2.3=6, 1002/2.3=6...(34) HG3 GLU 63 + HD3 PRO 35 OK 64 99 - 65 - 1010/2.3=6, 1002/2.3=6...(34) HG3 GLN 27 + HD3 PRO 35 OK 63 100 - 63 - 1.8/972=9, 738/2.3=9...(21) HG2 GLU 110 + HD3 PRO 35 OK 63 94 - 67 - 3066/2.3=10, 3069/2.3=8...(24) HB VAL 102 - HD3 PRO 35 OK 14 100 - 14 - 738/2.3=1, 735/3.6=1...(6) HB2 ASN 20 - HD3 PRO 35 lone 3 82 - 4 - HB3 GLU 94 - HD3 PRO 35 lone 2 71 - 2 - HG2 GLU 94 - HD3 PRO 35 lone 1 63 - 2 - Peak 971 from cnoeabs.peaks (1.76, 3.75, 50.66 ppm; 3.96 A): 3 out of 6 assignments used, quality = 1.00: * HB3 PRO 35 + HD3 PRO 35 OK 100 100 - 100 - 3.0=100 HB3 LEU 36 + HD3 PRO 35 OK 50 99 - 51 - 1003/2.3=8, 1011/2.3=8...(15) HB2 GLN 96 + HD3 PRO 35 OK 50 71 - 70 - 1011/2.3=7, 1.8/973=7...(34) HG LEU 55 - HD3 PRO 35 OK 31 98 - 32 - 1003/2.3=4, 1011/2.3=4...(14) HB ILE 23 - HD3 PRO 35 OK 22 94 - 23 - 1003/2.3=3, 1011/2.3=3...(8) HG12 ILE 23 - HD3 PRO 35 OK 14 65 - 20 - 1680/1.8=2, 1003/2.3=2...(12) Peak 972 from cnoeabs.peaks (2.06, 3.75, 50.66 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 35 + HD3 PRO 35 OK 100 100 - 100 - 2.3=100 HG2 GLN 27 + HD3 PRO 35 OK 48 99 - 48 - 730/3.0=6, 1012/2.3=6...(18) HG3 GLU 110 - HD3 PRO 35 OK 36 77 - 47 - 3073/2.3=6, ~3066=5...(21) HB2 GLU 63 - HD3 PRO 35 OK 33 70 - 48 - 1012/2.3=4, 1966/1.8=4...(28) HG3 GLN 50 - HD3 PRO 35 OK 21 92 - 23 - 1431/1.8=5, ~1422=3...(10) HB2 GLN 49 - HD3 PRO 35 lone 9 100 - 9 - ~1366=2, 1012/2.3=1...(4) QE MET 92 - HD3 PRO 35 lone 6 82 - 7 - 11029/3.0=2 HB2 TYR 39 - HD3 PRO 35 lone 4 79 - 5 - Peak 973 from cnoeabs.peaks (1.90, 3.75, 50.66 ppm; 3.28 A): 2 out of 10 assignments used, quality = 1.00: * HG3 PRO 35 + HD3 PRO 35 OK 100 100 - 100 - 2.3=100 HB2 GLU 110 + HD3 PRO 35 OK 48 99 - 49 - 3055/2.3=9, 3054/3.0=6...(25) HB3 GLN 96 - HD3 PRO 35 OK 44 81 - 54 - 1005/2.3=5, 3.0/974=5...(26) HB3 ARG 44 - HD3 PRO 35 OK 35 96 - 37 - 1270=7, 1.8/1261=6...(18) HB3 GLU 63 - HD3 PRO 35 OK 28 59 - 47 - 1.8/972=5, ~1966=4...(29) HB2 GLU 56 - HD3 PRO 35 lone 10 99 - 9 - ~9527=2, 1005/2.3=1...(4) HG3 GLU 56 - HD3 PRO 35 lone 6 100 - 6 - HG3 PRO 43 - HD3 PRO 35 lone 5 90 - 5 - 4.8/6531=2 HB3 LEU 12 - HD3 PRO 35 lone 2 61 - 3 - HB VAL 103 - HD3 PRO 35 lone 1 75 - 1 - Peak 974 from cnoeabs.peaks (3.70, 3.75, 50.66 ppm; 2.59 A): 1 out of 9 assignments used, quality = 1.00: * HD2 PRO 35 + HD3 PRO 35 OK 100 100 - 100 - 1.8=100 HA GLN 96 - HD3 PRO 35 OK 33 100 - 33 - 1014/2.3=4, 1006/2.3=4...(14) HA GLU 63 - HD3 PRO 35 OK 23 90 - 26 - 1006/2.3=3, 1014/2.3=3...(10) HA2 GLY 97 - HD3 PRO 35 OK 19 77 - 24 - 2680=5, 3.0/7240=3...(11) HA GLN 50 - HD3 PRO 35 OK 12 100 - 12 - 1394/2.3=2, 1014/2.3=1 HA LEU 55 - HD3 PRO 35 lone 10 98 - 10 - 1014/2.3=1, 1006/2.3=1...(4) HA LEU 83 - HD3 PRO 35 lone 6 99 - 6 - HB3 PHE 79 - HD3 PRO 35 lone 5 79 - 6 - HB3 SER 38 - HD3 PRO 35 lone 2 100 - 2 - Peak 975 from cnoeabs.peaks (3.75, 3.75, 50.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 35 + HD3 PRO 35 OK 100 100 - 100 Peak 977 from cnoeabs.peaks (5.05, 5.05, 63.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 35 + HA PRO 35 OK 100 100 - 100 Peak 978 from cnoeabs.peaks (2.18, 5.05, 63.35 ppm; 3.86 A): 2 out of 10 assignments used, quality = 1.00: * HB2 PRO 35 + HA PRO 35 OK 100 100 - 100 - 2.3=100 HG3 GLN 27 + HA PRO 35 OK 57 100 - 57 - 735=10, 1.8/726=10...(18) HG3 GLN 96 - HA PRO 35 OK 40 95 - 43 - 994/2.3=5, 1010/3.8=4...(17) HG2 GLU 110 - HA PRO 35 OK 39 94 - 41 - 3066/3.8=7, 994/2.3=6...(12) HG2 GLU 63 - HA PRO 35 OK 34 99 - 35 - 994/2.3=5, 1010/3.8=4...(14) HG3 GLU 63 - HA PRO 35 OK 34 99 - 35 - 994/2.3=5, 1010/3.8=4...(14) HB VAL 102 - HA PRO 35 OK 14 100 - 14 - 735=2, ~2885=1...(4) HB2 ASN 20 - HA PRO 35 lone 3 82 - 4 - HB3 GLU 94 - HA PRO 35 lone 1 71 - 2 - HG2 GLU 94 - HA PRO 35 lone 1 63 - 2 - Peak 985 from cnoeabs.peaks (5.05, 2.18, 31.95 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 35 + HB2 PRO 35 OK 100 100 - 100 - 2.3=100 HA GLN 27 + HB2 PRO 35 OK 67 93 - 72 - 993/1.8=11, ~11001=10...(25) HA PHE 40 - HB2 PRO 35 OK 27 94 - 28 - 993/1.8=5, 1009/2.3=3...(12) HA LEU 17 - HB2 PRO 35 OK 24 100 - 23 - 993/1.8=4, 1001/2.3=3...(11) Peak 986 from cnoeabs.peaks (2.18, 2.18, 31.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 35 + HB2 PRO 35 OK 100 100 - 100 Peak 987 from cnoeabs.peaks (1.76, 2.18, 31.95 ppm; 2.81 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 35 + HB2 PRO 35 OK 100 100 - 100 - 1.8=100 HB3 LEU 36 - HB2 PRO 35 OK 37 99 - 38 - 1003/2.3=5, 1011/2.3=5...(18) HB2 GLN 96 - HB2 PRO 35 OK 34 71 - 48 - 1011/2.3=4, 1.8/989=4...(25) HG LEU 55 - HB2 PRO 35 OK 19 98 - 19 - 1003/2.3=2, 1011/2.3=2...(6) HB ILE 23 - HB2 PRO 35 OK 15 94 - 16 - 1003/2.3=2, 1011/2.3=2...(6) HG12 ILE 23 - HB2 PRO 35 poor 9 65 - 14 - 629/1.8=1, 1003/2.3=1...(4) Peak 988 from cnoeabs.peaks (2.06, 2.18, 31.95 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 35 + HB2 PRO 35 OK 100 100 - 100 - 2.3=100 HG2 GLN 27 + HB2 PRO 35 OK 62 99 - 63 - 730=10, 996/1.8=8...(25) HG3 GLU 110 - HB2 PRO 35 OK 42 77 - 55 - 3073/2.3=6, 3075=6...(25) HB2 GLU 63 - HB2 PRO 35 OK 34 70 - 48 - 996/1.8=5, 1012/2.3=4...(27) HG3 GLN 50 - HB2 PRO 35 OK 19 92 - 21 - 1431/3.0=4, 996/1.8=2...(10) HB2 GLN 49 - HB2 PRO 35 OK 11 100 - 10 - ~1366=2, 996/1.8=2...(5) QE MET 92 - HB2 PRO 35 lone 7 82 - 8 - 11029=3 HB2 TYR 39 - HB2 PRO 35 lone 4 79 - 5 - Peak 989 from cnoeabs.peaks (1.90, 2.18, 31.95 ppm; 3.43 A): 3 out of 10 assignments used, quality = 1.00: * HG3 PRO 35 + HB2 PRO 35 OK 100 100 - 100 - 2.3=100 HB2 GLU 110 + HB2 PRO 35 OK 61 99 - 62 - 3054=10, 3055/2.3=9...(28) HB3 GLN 96 + HB2 PRO 35 OK 53 81 - 65 - 1.8/987=7, 997/1.8=6...(38) HB3 ARG 44 - HB2 PRO 35 OK 32 96 - 34 - 1270/3.0=5, 997/1.8=4...(13) HB3 GLU 63 - HB2 PRO 35 OK 29 59 - 49 - 1.8/988=5, 997/1.8=4...(32) HB2 GLU 56 - HB2 PRO 35 OK 13 99 - 13 - 997/1.8=2, 965/3.0=1...(4) HG3 GLU 56 - HB2 PRO 35 lone 10 100 - 10 - 997/1.8=1, 965/3.0=1 HG3 PRO 43 - HB2 PRO 35 lone 4 90 - 4 - HB3 LEU 12 - HB2 PRO 35 lone 4 61 - 6 - HB VAL 103 - HB2 PRO 35 lone 2 75 - 2 - Peak 990 from cnoeabs.peaks (3.70, 2.18, 31.95 ppm; 4.39 A): 3 out of 9 assignments used, quality = 1.00: * HD2 PRO 35 + HB2 PRO 35 OK 100 100 - 100 - 3.0=100 HA GLN 96 + HB2 PRO 35 OK 74 100 - 74 - 998/1.8=9, 1014/2.3=9...(28) HA GLU 63 + HB2 PRO 35 OK 55 90 - 62 - 998/1.8=7, 1006/2.3=7...(26) HA2 GLY 97 - HB2 PRO 35 OK 37 77 - 49 - 3.0/7236=7, 2680/3.0=6...(16) HA GLN 50 - HB2 PRO 35 OK 32 100 - 31 - 1394/2.3=6, 998/1.8=4...(13) HA LEU 55 - HB2 PRO 35 OK 28 98 - 28 - 998/1.8=4, 4.3/987=3...(12) HA LEU 83 - HB2 PRO 35 OK 14 99 - 14 - 998/1.8=2, 1006/2.3=1...(7) HB3 PHE 79 - HB2 PRO 35 OK 13 79 - 15 - 998/1.8=1, 1006/2.3=1...(6) HB3 SER 38 - HB2 PRO 35 lone 5 100 - 5 - Peak 991 from cnoeabs.peaks (3.75, 2.18, 31.95 ppm; 4.39 A): 3 out of 7 assignments used, quality = 1.00: * HD3 PRO 35 + HB2 PRO 35 OK 100 100 - 100 - 3.0=100 HB2 SER 34 + HB2 PRO 35 OK 89 98 - 91 - 9122/2.3=17, ~10945=17...(21) HA3 GLY 97 + HB2 PRO 35 OK 46 95 - 49 - 3.0/7236=7, 999/1.8=6...(16) HA ARG 44 - HB2 PRO 35 OK 42 94 - 46 - 1254/2.3=6, 999/1.8=5...(17) HB2 PHE 79 - HB2 PRO 35 poor 9 61 - 14 - 999/1.8=1 HB3 TRP 16 - HB2 PRO 35 poor 8 82 - 10 - 4.0/11002=4, 433/4.9=2 HA TRP 80 - HB2 PRO 35 lone 7 92 - 7 - Peak 992 from cnoeabs.peaks (9.28, 2.18, 31.95 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 36 + HB2 PRO 35 OK 100 100 - 100 - 3.9=100 H TRP 42 - HB2 PRO 35 OK 21 87 - 24 - 1000/1.8=6, 1017/4.9=5...(5) H PHE 41 - HB2 PRO 35 OK 16 75 - 22 - 1000/1.8=5, 3.6/985=5...(5) Peak 993 from cnoeabs.peaks (5.05, 1.76, 31.95 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 35 + HB3 PRO 35 OK 100 100 - 100 - 2.3=100 HA GLN 27 + HB3 PRO 35 OK 58 93 - 63 - 2.9/11001=12, 985/1.8=10...(22) HA PHE 40 - HB3 PRO 35 OK 24 94 - 25 - 985/1.8=4, 1009/2.3=3...(12) HA LEU 17 - HB3 PRO 35 OK 20 100 - 19 - 985/1.8=3, 1001/2.3=2...(9) Peak 994 from cnoeabs.peaks (2.18, 1.76, 31.95 ppm; 2.66 A): 1 out of 10 assignments used, quality = 1.00: * HB2 PRO 35 + HB3 PRO 35 OK 100 100 - 100 - 1.8=100 HG3 GLN 27 - HB3 PRO 35 OK 39 100 - 39 - 1.8/996=5, 738/2.3=5...(14) HG2 GLU 110 - HB3 PRO 35 OK 35 94 - 38 - 3066/2.3=6, 3069/2.3=5...(19) HG3 GLN 96 - HB3 PRO 35 OK 32 95 - 34 - 1010/2.3=3, 3.0/997=3...(16) HG2 GLU 63 - HB3 PRO 35 OK 32 99 - 33 - 1010/2.3=3, 1002/2.3=3...(12) HG3 GLU 63 - HB3 PRO 35 OK 32 99 - 33 - 1010/2.3=3, 1002/2.3=3...(12) HB VAL 102 - HB3 PRO 35 lone 6 100 - 6 - HB2 ASN 20 - HB3 PRO 35 lone 2 82 - 2 - HB3 GLU 94 - HB3 PRO 35 lone 1 71 - 1 - HG2 GLU 94 - HB3 PRO 35 lone 1 63 - 1 - Peak 995 from cnoeabs.peaks (1.76, 1.76, 31.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 35 + HB3 PRO 35 OK 100 100 - 100 Peak 996 from cnoeabs.peaks (2.06, 1.76, 31.95 ppm; 3.03 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 35 + HB3 PRO 35 OK 100 100 - 100 - 2.3=100 HG2 GLN 27 + HB3 PRO 35 OK 50 99 - 50 - 730/1.8=8, 4.9/11001=6...(17) HG3 GLU 110 - HB3 PRO 35 OK 35 77 - 46 - 3073/2.3=6, 3075/1.8=5...(23) HB2 GLU 63 - HB3 PRO 35 OK 30 70 - 44 - 1012/2.3=4, 988/1.8=4...(23) HG3 GLN 50 - HB3 PRO 35 OK 16 92 - 17 - 1431/3.0=3, 988/1.8=2...(8) HB2 GLN 49 - HB3 PRO 35 OK 10 100 - 10 - 4.5/9139=2, ~1366=1...(4) QE MET 92 - HB3 PRO 35 lone 5 82 - 6 - 11029/1.8=3 HB2 TYR 39 - HB3 PRO 35 lone 4 79 - 5 - Peak 997 from cnoeabs.peaks (1.90, 1.76, 31.95 ppm; 3.02 A): 2 out of 10 assignments used, quality = 1.00: * HG3 PRO 35 + HB3 PRO 35 OK 100 100 - 100 - 2.3=100 HB2 GLU 110 + HB3 PRO 35 OK 47 99 - 48 - 3055/2.3=7, 3054/1.8=7...(21) HB3 GLN 96 - HB3 PRO 35 OK 40 81 - 50 - 989/1.8=5, 1005/2.3=5...(30) HB3 GLU 63 - HB3 PRO 35 OK 26 59 - 44 - 1.8/996=4, 3.0/994=3...(25) HB3 ARG 44 - HB3 PRO 35 OK 23 96 - 25 - 1270/3.0=4, 989/1.8=3...(11) HB2 GLU 56 - HB3 PRO 35 lone 10 99 - 10 - 4.0/6719=1, 989/1.8=1...(4) HG3 GLU 56 - HB3 PRO 35 lone 7 100 - 7 - HG3 PRO 43 - HB3 PRO 35 lone 3 90 - 3 - HB3 LEU 12 - HB3 PRO 35 lone 3 61 - 4 - HB VAL 103 - HB3 PRO 35 lone 1 75 - 1 - Peak 998 from cnoeabs.peaks (3.70, 1.76, 31.95 ppm; 3.60 A): 2 out of 9 assignments used, quality = 1.00: * HD2 PRO 35 + HB3 PRO 35 OK 100 100 - 100 - 3.0=100 HA GLN 96 + HB3 PRO 35 OK 59 100 - 60 - 1014/2.3=7, 1006/2.3=7...(29) HA GLU 63 - HB3 PRO 35 OK 45 90 - 50 - 1006/2.3=5, 1014/2.3=5...(26) HA2 GLY 97 - HB3 PRO 35 OK 27 77 - 35 - 2680/3.0=5, 1014/2.3=3...(16) HA LEU 55 - HB3 PRO 35 OK 25 98 - 25 - 1014/2.3=2, 1006/2.3=2...(14) HA GLN 50 - HB3 PRO 35 OK 23 100 - 22 - 1394/2.3=4, 1014/2.3=3...(11) HA LEU 83 - HB3 PRO 35 lone 10 99 - 10 - 1006/2.3=1, 1014/2.3=1...(4) HB3 PHE 79 - HB3 PRO 35 lone 8 79 - 10 - HB3 SER 38 - HB3 PRO 35 lone 4 100 - 4 - Peak 999 from cnoeabs.peaks (3.75, 1.76, 31.95 ppm; 3.74 A): 2 out of 7 assignments used, quality = 1.00: * HD3 PRO 35 + HB3 PRO 35 OK 100 100 - 100 - 3.0=100 HB2 SER 34 + HB3 PRO 35 OK 75 98 - 77 - 9122/2.3=13, ~10945=12...(16) HA3 GLY 97 - HB3 PRO 35 OK 36 95 - 38 - 1007/2.3=5, 1015/2.3=5...(16) HA ARG 44 - HB3 PRO 35 OK 30 94 - 32 - 1254/2.3=5, 1007/2.3=4...(15) HB2 PHE 79 - HB3 PRO 35 lone 6 61 - 10 - HB3 TRP 16 - HB3 PRO 35 lone 6 82 - 7 - 4.0/11001=2, 433/4.9=1 HA TRP 80 - HB3 PRO 35 lone 5 92 - 5 - Peak 1000 from cnoeabs.peaks (9.28, 1.76, 31.95 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 36 + HB3 PRO 35 OK 100 100 - 100 - 3.9=100 H TRP 42 - HB3 PRO 35 OK 20 87 - 23 - 992/1.8=5, 1017/4.9=4...(7) H PHE 41 - HB3 PRO 35 OK 16 75 - 22 - 3.6/993=4, 992/1.8=4...(8) Peak 1001 from cnoeabs.peaks (5.05, 2.06, 27.30 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 35 + HG2 PRO 35 OK 100 100 - 100 - 3.8=100 HA GLN 27 + HG2 PRO 35 OK 75 93 - 81 - 1009/1.8=13, ~11001=12...(24) HA PHE 40 - HG2 PRO 35 OK 26 94 - 28 - 993/2.3=5, 985/2.3=5...(7) HA LEU 17 - HG2 PRO 35 OK 22 100 - 21 - 985/2.3=4, 993/2.3=4...(6) Peak 1002 from cnoeabs.peaks (2.18, 2.06, 27.30 ppm; 3.19 A): 6 out of 10 assignments used, quality = 1.00: * HB2 PRO 35 + HG2 PRO 35 OK 100 100 - 100 - 2.3=100 HG3 GLN 27 + HG2 PRO 35 OK 55 100 - 55 - 738=9, 994/2.3=5...(20) HG2 GLU 110 + HG2 PRO 35 OK 52 94 - 56 - 3066/1.8=9, 3069=6...(25) HG2 GLU 63 + HG2 PRO 35 OK 48 99 - 49 - 1010/1.8=5, 994/2.3=4...(29) HG3 GLU 63 + HG2 PRO 35 OK 48 99 - 49 - 1010/1.8=5, 994/2.3=4...(29) HG3 GLN 96 + HG2 PRO 35 OK 46 95 - 49 - 1010/1.8=5, 3.0/1003=4...(29) HB VAL 102 - HG2 PRO 35 OK 11 100 - 10 - 738=2 HB2 ASN 20 - HG2 PRO 35 lone 2 82 - 3 - HB3 GLU 94 - HG2 PRO 35 lone 1 71 - 2 - HG2 GLU 94 - HG2 PRO 35 lone 1 63 - 1 - Peak 1003 from cnoeabs.peaks (1.76, 2.06, 27.30 ppm; 3.05 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 35 + HG2 PRO 35 OK 100 100 - 100 - 2.3=100 HB3 LEU 36 - HG2 PRO 35 OK 44 99 - 45 - 4.0/11000=7, 1011/1.8=6...(16) HB2 GLN 96 - HG2 PRO 35 OK 37 71 - 52 - 1011/1.8=6, 1.8/1005=6...(26) HG LEU 55 - HG2 PRO 35 OK 22 98 - 22 - 1011/1.8=3, 987/2.3=3...(10) HB ILE 23 - HG2 PRO 35 OK 17 94 - 17 - 1011/1.8=3, 987/2.3=2...(6) HG12 ILE 23 - HG2 PRO 35 OK 10 65 - 15 - 1011/1.8=1, 987/2.3=1...(6) Peak 1004 from cnoeabs.peaks (2.06, 2.06, 27.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 35 + HG2 PRO 35 OK 100 100 - 100 Peak 1005 from cnoeabs.peaks (1.90, 2.06, 27.30 ppm; 2.49 A): 1 out of 10 assignments used, quality = 1.00: * HG3 PRO 35 + HG2 PRO 35 OK 100 100 - 100 - 1.8=100 HB2 GLU 110 - HG2 PRO 35 OK 38 99 - 39 - 3055=6, 3054/2.3=4...(14) HB3 GLN 96 - HG2 PRO 35 OK 29 81 - 36 - 1.8/1003=4, 997/2.3=3...(15) HB3 GLU 63 - HG2 PRO 35 OK 18 59 - 31 - 3.0/1006=2, 997/2.3=2...(14) HB3 ARG 44 - HG2 PRO 35 OK 17 96 - 18 - 1270/2.3=3, ~1261=2...(8) HB2 GLU 56 - HG2 PRO 35 lone 7 99 - 7 - HG3 GLU 56 - HG2 PRO 35 lone 5 100 - 5 - HG3 PRO 43 - HG2 PRO 35 lone 2 90 - 2 - HB3 LEU 12 - HG2 PRO 35 lone 1 61 - 2 - HB VAL 103 - HG2 PRO 35 lone 1 75 - 1 - Peak 1006 from cnoeabs.peaks (3.70, 2.06, 27.30 ppm; 3.02 A): 2 out of 9 assignments used, quality = 1.00: * HD2 PRO 35 + HG2 PRO 35 OK 100 100 - 100 - 2.3=100 HA GLN 96 + HG2 PRO 35 OK 46 100 - 46 - 1014/1.8=6, 974/2.3=5...(26) HA GLU 63 - HG2 PRO 35 OK 36 90 - 41 - 1014/1.8=5, 1957=4...(19) HA GLN 50 - HG2 PRO 35 OK 22 100 - 22 - 1394=4, 1014/1.8=2...(10) HA2 GLY 97 - HG2 PRO 35 OK 21 77 - 28 - 2680/2.3=4, 1014/1.8=3...(15) HA LEU 55 - HG2 PRO 35 OK 15 98 - 15 - 1014/1.8=2, 998/2.3=2...(7) HA LEU 83 - HG2 PRO 35 lone 8 99 - 8 - 974/2.3=1, 1014/1.8=1 HB3 PHE 79 - HG2 PRO 35 lone 6 79 - 7 - HB3 SER 38 - HG2 PRO 35 lone 3 100 - 3 - Peak 1007 from cnoeabs.peaks (3.75, 2.06, 27.30 ppm; 3.13 A): 2 out of 7 assignments used, quality = 1.00: * HD3 PRO 35 + HG2 PRO 35 OK 100 100 - 100 - 2.3=100 HB2 SER 34 + HG2 PRO 35 OK 74 98 - 75 - 3.0/10944=15...(18) HA3 GLY 97 - HG2 PRO 35 OK 28 95 - 30 - 1015/1.8=4, 2683/2.3=4...(15) HA ARG 44 - HG2 PRO 35 OK 24 94 - 25 - 1254/1.8=5, 967/2.3=3...(13) HB2 PHE 79 - HG2 PRO 35 lone 4 61 - 7 - HA TRP 80 - HG2 PRO 35 lone 4 92 - 4 - HB3 TRP 16 - HG2 PRO 35 lone 3 82 - 3 - Peak 1009 from cnoeabs.peaks (5.05, 1.90, 27.30 ppm; 3.92 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 35 + HG3 PRO 35 OK 100 100 - 100 - 3.8=100 HA GLN 27 + HG3 PRO 35 OK 64 93 - 69 - 1001/1.8=11, 993/2.3=11...(19) HA PHE 40 - HG3 PRO 35 OK 22 94 - 24 - 993/2.3=5, 985/2.3=5...(7) HA LEU 17 - HG3 PRO 35 OK 18 100 - 17 - 985/2.3=4, 993/2.3=4...(5) Peak 1010 from cnoeabs.peaks (2.18, 1.90, 27.30 ppm; 3.11 A): 3 out of 10 assignments used, quality = 1.00: * HB2 PRO 35 + HG3 PRO 35 OK 100 100 - 100 - 2.3=100 HG2 GLU 110 + HG3 PRO 35 OK 52 94 - 56 - 3066=10, 1.8/3073=9...(24) HG3 GLN 96 + HG3 PRO 35 OK 46 95 - 48 - 1002/1.8=4, 3.0/1011=4...(31) HG2 GLU 63 - HG3 PRO 35 OK 45 99 - 45 - 1002/1.8=4, 994/2.3=4...(24) HG3 GLU 63 - HG3 PRO 35 OK 44 99 - 45 - 1002/1.8=4, 994/2.3=4...(24) HG3 GLN 27 - HG3 PRO 35 OK 43 100 - 44 - 738/1.8=7, 1.8/1012=6...(15) HB VAL 102 - HG3 PRO 35 lone 8 100 - 7 - 738/1.8=1 HB2 ASN 20 - HG3 PRO 35 lone 2 82 - 3 - HB3 GLU 94 - HG3 PRO 35 lone 1 71 - 1 - HG2 GLU 94 - HG3 PRO 35 lone 1 63 - 1 - Peak 1011 from cnoeabs.peaks (1.76, 1.90, 27.30 ppm; 2.97 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 35 + HG3 PRO 35 OK 100 100 - 100 - 2.3=100 HB3 LEU 36 - HG3 PRO 35 OK 41 99 - 42 - 4.0/11003=9, 1003/1.8=6...(15) HB2 GLN 96 - HG3 PRO 35 OK 37 71 - 52 - 1003/1.8=5, 987/2.3=5...(29) HG LEU 55 - HG3 PRO 35 OK 20 98 - 20 - 1003/1.8=3, 987/2.3=3...(10) HB ILE 23 - HG3 PRO 35 OK 16 94 - 16 - 1003/1.8=2, 987/2.3=2...(6) HG12 ILE 23 - HG3 PRO 35 poor 9 65 - 14 - 1003/1.8=1, 987/2.3=1...(5) Peak 1012 from cnoeabs.peaks (2.06, 1.90, 27.30 ppm; 2.44 A): 1 out of 8 assignments used, quality = 1.00: * HG2 PRO 35 + HG3 PRO 35 OK 100 100 - 100 - 1.8=100 HG2 GLN 27 - HG3 PRO 35 OK 28 99 - 29 - 730/2.3=5, 996/2.3=4...(12) HG3 GLU 110 - HG3 PRO 35 OK 28 77 - 37 - 1.8/3066=6, 3073=6...(17) HB2 GLU 63 - HG3 PRO 35 OK 20 70 - 29 - 996/2.3=2, 972/2.3=2...(10) HG3 GLN 50 - HG3 PRO 35 OK 10 92 - 11 - 1431/2.3=2, ~1426=1...(6) HB2 GLN 49 - HG3 PRO 35 lone 6 100 - 6 - ~1366=1 QE MET 92 - HG3 PRO 35 lone 3 82 - 3 - 11029/2.3=1 HB2 TYR 39 - HG3 PRO 35 lone 2 79 - 3 - Peak 1013 from cnoeabs.peaks (1.90, 1.90, 27.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 35 + HG3 PRO 35 OK 100 100 - 100 Peak 1014 from cnoeabs.peaks (3.70, 1.90, 27.30 ppm; 3.01 A): 2 out of 9 assignments used, quality = 1.00: * HD2 PRO 35 + HG3 PRO 35 OK 100 100 - 100 - 2.3=100 HA GLN 96 + HG3 PRO 35 OK 46 100 - 46 - 1006/1.8=6, 974/2.3=5...(26) HA GLU 63 - HG3 PRO 35 OK 34 90 - 38 - 1006/1.8=5, 974/2.3=4...(19) HA2 GLY 97 - HG3 PRO 35 OK 21 77 - 28 - 2680/2.3=4, 1006/1.8=3...(15) HA GLN 50 - HG3 PRO 35 OK 17 100 - 17 - 1394/1.8=4, 974/2.3=2...(9) HA LEU 55 - HG3 PRO 35 OK 15 98 - 15 - 1006/1.8=2, 998/2.3=2...(8) HA LEU 83 - HG3 PRO 35 lone 7 99 - 7 - 974/2.3=1, 1006/1.8=1 HB3 PHE 79 - HG3 PRO 35 lone 6 79 - 7 - HB3 SER 38 - HG3 PRO 35 lone 3 100 - 2 - Peak 1015 from cnoeabs.peaks (3.75, 1.90, 27.30 ppm; 3.06 A): 2 out of 7 assignments used, quality = 1.00: * HD3 PRO 35 + HG3 PRO 35 OK 100 100 - 100 - 2.3=100 HB2 SER 34 + HG3 PRO 35 OK 66 98 - 67 - 3.0/10945=15...(14) HA ARG 44 - HG3 PRO 35 OK 28 94 - 31 - 1254=6, 1007/1.8=3...(13) HA3 GLY 97 - HG3 PRO 35 OK 27 95 - 28 - 1007/1.8=4, 2683/2.3=4...(15) HB2 PHE 79 - HG3 PRO 35 lone 4 61 - 7 - HA TRP 80 - HG3 PRO 35 lone 3 92 - 4 - HB3 TRP 16 - HG3 PRO 35 lone 2 82 - 3 - Peak 1017 from cnoeabs.peaks (9.28, 4.71, 55.31 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 36 + HA LEU 36 OK 100 100 - 100 - 3.0=100 H TRP 42 - HA LEU 36 OK 24 87 - 28 - 1025/3.0=5, 6439=4...(9) H PHE 41 - HA LEU 36 OK 20 75 - 27 - 4.5/10371=4, 1025/3.0=4...(10) Peak 1018 from cnoeabs.peaks (4.71, 4.71, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 36 + HA LEU 36 OK 100 100 - 100 Peak 1019 from cnoeabs.peaks (1.46, 4.71, 55.31 ppm; 3.51 A): 1 out of 14 assignments used, quality = 1.00: * HB2 LEU 36 + HA LEU 36 OK 100 100 - 100 - 3.0=100 HG3 LYS 58 - HA LEU 36 OK 27 99 - 27 - 1059/4.0=4, 1035/3.0=4...(11) HD3 LYS 13 - HA LEU 36 OK 27 92 - 29 - 3.0/1023=5, 3.0/1023=5...(11) HD2 LYS 13 - HA LEU 36 OK 27 92 - 29 - 3.0/1023=5, 3.0/1023=5...(11) HB2 LEU 109 - HA LEU 36 OK 21 93 - 23 - 1.8/1021=3, 1035/3.0=2...(11) HB ILE 77 - HA LEU 36 OK 15 100 - 15 - 1035/3.0=2, 2435/3.7=2...(7) HB3 LEU 51 - HA LEU 36 OK 13 84 - 16 - ~8324=2, 1035/3.0=2...(6) HG LEU 70 - HA LEU 36 poor 9 75 - 12 - 1035/3.0=1, ~10485=1 HG13 ILE 11 - HA LEU 36 poor 8 65 - 13 - 2.1/1022=1, 6449/3.6=1 QB ALA 47 - HA LEU 36 lone 7 75 - 10 - 8314/3.0=1, 8307/10371=1 QB ALA 45 - HA LEU 36 lone 6 99 - 6 - 9261/3.0=1 QB ALA 57 - HA LEU 36 lone 5 95 - 5 - HG2 LYS 31 - HA LEU 36 lone 5 68 - 7 - HG2 PRO 43 - HA LEU 36 lone 4 90 - 5 - Peak 1020 from cnoeabs.peaks (1.75, 4.71, 55.31 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 36 + HA LEU 36 OK 100 100 - 100 - 3.0=100 HB3 PRO 35 + HA LEU 36 OK 71 99 - 72 - 4.9=42, ~11003=11...(15) HG LEU 55 - HA LEU 36 OK 39 100 - 39 - 1028/3.0=5, 1052/4.0=4...(18) HB3 ARG 66 - HA LEU 36 OK 28 73 - 38 - 3.9/1024=5, 2.9/1023=4...(19) HG12 ILE 23 - HA LEU 36 OK 27 84 - 33 - 1028/3.0=3, 3.2/1022=3...(18) HB ILE 23 - HA LEU 36 OK 27 81 - 34 - 2.1/1022=4, 1028/3.0=3...(21) HB VAL 25 - HA LEU 36 OK 22 59 - 38 - 2.1/8962=6, ~8244=5...(15) HB2 GLN 96 - HA LEU 36 poor 9 88 - 10 - 987/4.9=3 Peak 1021 from cnoeabs.peaks (1.57, 4.71, 55.31 ppm; 3.81 A): 1 out of 14 assignments used, quality = 1.00: * HG LEU 36 + HA LEU 36 OK 100 100 - 100 - 3.7=100 HB2 ARG 66 - HA LEU 36 OK 32 88 - 36 - 3.9/1024=5, 2.9/1023=4...(16) HB3 LEU 109 - HA LEU 36 OK 26 99 - 26 - 3013/3.0=3, 1.8/1019=3...(12) HB3 LYS 58 - HA LEU 36 OK 25 98 - 26 - 1061/4.0=4, 1029/3.0=4...(10) HB2 LEU 55 - HA LEU 36 OK 21 61 - 34 - 1.8/1022=4, 3.0/1020=4...(19) HB3 LYS 13 - HA LEU 36 OK 20 70 - 29 - 3.0/1023=5, 3.0/1023=5...(13) HG LEU 109 - HA LEU 36 OK 17 75 - 23 - 3.0/1019=2, 1029/3.0=2...(12) HG13 ILE 77 - HA LEU 36 OK 17 100 - 17 - ~8513=2, 1029/3.0=2...(8) HG LEU 12 - HA LEU 36 OK 17 61 - 27 - ~8777=4, 3.0/1023=3...(14) QB ALA 62 - HA LEU 36 lone 10 99 - 10 - 9646/3.6=3, 9646/1024=2 HG3 ARG 44 - HA LEU 36 lone 9 100 - 9 - 10895/4.9=3 HG2 ARG 44 - HA LEU 36 lone 9 100 - 9 - 10895/4.9=3 HG13 ILE 67 - HA LEU 36 poor 8 73 - 11 - 2.1/1022=2, 6451/3.6=2 HB3 LEU 83 - HA LEU 36 lone 6 99 - 6 - 1053/4.0=1 Peak 1022 from cnoeabs.peaks (0.79, 4.71, 55.31 ppm; 3.84 A): 2 out of 12 assignments used, quality = 0.96: * QD2 LEU 36 + HA LEU 36 OK 94 100 - 94 - 4.0=86, 2.1/1058=23...(10) HB3 LEU 55 + HA LEU 36 OK 33 91 - 37 - 1038/3.0=4, 1030/3.0=4...(20) QG2 ILE 23 - HA LEU 36 OK 33 98 - 34 - 1038/3.0=4, 1030/3.0=3...(17) QG2 ILE 90 - HA LEU 36 OK 24 99 - 24 - 1038/3.0=3, 1030/3.0=3...(12) QD1 ILE 23 - HA LEU 36 OK 19 65 - 29 - 2.1/1020=3, 645/3.0=3...(15) HG2 LYS 52 - HA LEU 36 OK 18 100 - 18 - 1535/4.0=3, 1038/3.0=2...(9) QD1 ILE 67 - HA LEU 36 OK 17 99 - 17 - 9734/3.6=4, 8428/4.0=3...(6) QD2 LEU 109 - HA LEU 36 OK 15 65 - 22 - 3.1/1019=2, 3029/3.0=2...(10) QG2 ILE 28 - HA LEU 36 OK 14 99 - 14 - 1038/3.0=2, 1030/3.0=2...(8) QG2 VAL 69 - HA LEU 36 OK 14 99 - 14 - 10473/4.0=3, 1030/3.0=2...(6) QD1 ILE 11 - HA LEU 36 OK 12 87 - 14 - 1030/3.0=2, 1038/3.0=2...(5) QG1 VAL 29 - HA LEU 36 lone 2 61 - 4 - 8198/4.9=2 Peak 1023 from cnoeabs.peaks (1.15, 4.71, 55.31 ppm; 3.07 A): 6 out of 11 assignments used, quality = 0.90: * QD1 LEU 36 + HA LEU 36 OK 68 100 - 68 - 4.0=44, 2.1/1050=11...(11) HG3 LYS 13 + HA LEU 36 OK 28 100 - 28 - 1031/3.0=3, 1039/3.0=3...(12) HG2 LYS 13 + HA LEU 36 OK 28 100 - 28 - 1031/3.0=3, 1039/3.0=3...(12) HG3 ARG 66 + HA LEU 36 OK 22 94 - 23 - 1031/3.0=3, 1039/3.0=3...(9) HB2 LEU 12 + HA LEU 36 OK 15 75 - 21 - 1031/3.0=2, 1039/3.0=2...(9) HD3 LYS 52 + HA LEU 36 OK 11 99 - 11 - 1031/3.0=2, 1039/3.0=2...(5) HB VAL 14 - HA LEU 36 lone 8 82 - 9 - ~10852=2, 1039/3.0=1, 1031/3.0=1 HG LEU 51 - HA LEU 36 poor 6 59 - 11 - ~8324=2, 1469/3.0=1, 3.0/1019=1 HB2 LYS 98 - HA LEU 36 lone 4 100 - 4 - HD3 LYS 98 - HA LEU 36 lone 1 65 - 2 - QG2 THR 5 - HA LEU 36 lone 1 96 - 1 - Peak 1024 from cnoeabs.peaks (7.82, 4.71, 55.31 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: * H THR 37 + HA LEU 36 OK 100 100 - 100 - 3.6=100 H ARG 66 + HA LEU 36 OK 47 98 - 48 - 1040/3.0=10, 1032/3.0=9...(11) HE22 GLN 49 - HA LEU 36 OK 25 97 - 26 - 1040/3.0=5, 1032/3.0=5...(7) H ALA 47 - HA LEU 36 poor 7 59 - 12 - 1032/3.0=2, 1040/3.0=1...(6) HD22 ASN 71 - HA LEU 36 lone 5 79 - 7 - 1032/3.0=1, 1040/3.0=1 Peak 1025 from cnoeabs.peaks (9.28, 1.46, 44.48 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 36 + HB2 LEU 36 OK 100 100 - 100 - 4.0=100 H TRP 42 - HB2 LEU 36 OK 34 87 - 38 - 1033/1.8=7, 1017/3.0=6...(9) H PHE 41 - HB2 LEU 36 OK 28 75 - 37 - 1033/1.8=6, 9233=6...(11) Peak 1026 from cnoeabs.peaks (4.71, 1.46, 44.48 ppm; 3.66 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 36 + HB2 LEU 36 OK 100 100 - 100 - 3.0=100 HA LEU 12 - HB2 LEU 36 OK 37 77 - 48 - 1034/1.8=7, 1058/3.1=6...(20) HA TRP 16 - HB2 LEU 36 OK 33 100 - 33 - 1034/1.8=6, 1058/3.1=5...(10) HA ILE 90 - HB2 LEU 36 OK 21 70 - 31 - 1034/1.8=4, 1058/3.1=3...(12) HA PHE 79 - HB2 LEU 36 poor 9 85 - 11 - 1034/1.8=2, 1058/3.1=1 HA ASN 108 - HB2 LEU 36 lone 5 84 - 6 - 3.6/7349=1 HA HIS 7 - HB2 LEU 36 lone 3 73 - 4 - Peak 1027 from cnoeabs.peaks (1.46, 1.46, 44.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 36 + HB2 LEU 36 OK 100 100 - 100 Peak 1028 from cnoeabs.peaks (1.75, 1.46, 44.48 ppm; 2.99 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 36 + HB2 LEU 36 OK 100 100 - 100 - 1.8=100 HB3 PRO 35 - HB2 LEU 36 OK 44 99 - 44 - 9139/4.6=5, 1020/3.0=4...(21) HG LEU 55 - HB2 LEU 36 OK 43 100 - 43 - 1052/3.1=3, 1060/3.1=3...(19) HB3 ARG 66 - HB2 LEU 36 OK 30 73 - 41 - 3.9/1032=3, 1.8/1029=3...(20) HG12 ILE 23 - HB2 LEU 36 OK 26 84 - 31 - 629/1.8=3, ~637=2...(14) HB ILE 23 - HB2 LEU 36 OK 25 81 - 31 - 615/1.8=3, 2.1/1030=3...(15) HB VAL 25 - HB2 LEU 36 OK 23 59 - 39 - 2.1/8244=7, ~8245=4...(19) HB2 GLN 96 - HB2 LEU 36 lone 6 88 - 7 - Peak 1029 from cnoeabs.peaks (1.57, 1.46, 44.48 ppm; 3.40 A): 3 out of 14 assignments used, quality = 1.00: * HG LEU 36 + HB2 LEU 36 OK 100 100 - 100 - 3.0=100 HB3 LYS 58 + HB2 LEU 36 OK 48 98 - 50 - 1061/3.1=4, ~8250=4...(24) HB2 ARG 66 + HB2 LEU 36 OK 46 88 - 53 - 3.9/1032=5, 1.8/1028=4...(32) HB3 LEU 109 - HB2 LEU 36 OK 36 99 - 36 - 3013=4, 1037/1.8=3...(13) HB2 LEU 55 - HB2 LEU 36 OK 30 61 - 50 - 1.8/1030=4, 3.0/1028=4...(27) HG13 ILE 77 - HB2 LEU 36 OK 27 100 - 28 - 2.1/2464=3, ~8513=2...(14) HG LEU 109 - HB2 LEU 36 OK 24 75 - 32 - 2.1/3037=3, 2.1/3029=3...(11) HG LEU 12 - HB2 LEU 36 OK 22 61 - 36 - ~8777=5, 3.7/1026=4...(15) HB3 LYS 13 - HB2 LEU 36 OK 22 70 - 32 - 3.0/1031=4, 3.0/1031=4...(15) HB3 LEU 83 - HB2 LEU 36 OK 12 99 - 12 - 1053/3.1=1, 1037/1.8=1 HG3 ARG 44 - HB2 LEU 36 OK 12 100 - 12 - HG2 ARG 44 - HB2 LEU 36 OK 12 100 - 12 - HG13 ILE 67 - HB2 LEU 36 OK 12 73 - 16 - 2.1/1030=2, ~8428=1...(4) QB ALA 62 - HB2 LEU 36 OK 11 99 - 11 - 9646/4.6=2, 9646/1032=1 Peak 1030 from cnoeabs.peaks (0.79, 1.46, 44.48 ppm; 3.44 A): 2 out of 12 assignments used, quality = 1.00: * QD2 LEU 36 + HB2 LEU 36 OK 100 100 - 100 - 3.1=100 HB3 LEU 55 + HB2 LEU 36 OK 49 91 - 54 - 1038/1.8=5, 3.0/1028=4...(31) QG2 ILE 23 - HB2 LEU 36 OK 38 98 - 39 - 1038/1.8=4, 2.1/1028=3...(20) QG2 ILE 90 - HB2 LEU 36 OK 30 99 - 30 - 2.1/10682=3, 1038/1.8=3...(12) HG2 LYS 52 - HB2 LEU 36 OK 29 100 - 29 - 1535/3.1=3, 1038/1.8=3...(11) QG2 VAL 69 - HB2 LEU 36 OK 24 99 - 25 - 10473/3.1=3, 1038/1.8=2...(7) QD1 ILE 23 - HB2 LEU 36 OK 24 65 - 36 - 2.1/1028=3, 645/1.8=3...(17) QG2 ILE 28 - HB2 LEU 36 OK 22 99 - 22 - 3.2/8244=2, 1038/1.8=2...(7) QD1 ILE 67 - HB2 LEU 36 OK 21 99 - 22 - 8428/3.1=3, 9734/4.6=2...(5) QD2 LEU 109 - HB2 LEU 36 OK 20 65 - 30 - 2.1/3037=3, 3029=3...(11) QD1 ILE 11 - HB2 LEU 36 OK 20 87 - 23 - 1038/1.8=2, 1062/3.1=1...(5) QG1 VAL 29 - HB2 LEU 36 lone 2 61 - 4 - Peak 1031 from cnoeabs.peaks (1.15, 1.46, 44.48 ppm; 3.58 A): 4 out of 11 assignments used, quality = 1.00: * QD1 LEU 36 + HB2 LEU 36 OK 100 100 - 100 - 3.1=100 HG3 LYS 13 + HB2 LEU 36 OK 52 100 - 52 - 1039/1.8=5, 1023/3.0=5...(22) HG2 LYS 13 + HB2 LEU 36 OK 52 100 - 52 - 1039/1.8=5, 1023/3.0=5...(22) HG3 ARG 66 + HB2 LEU 36 OK 50 94 - 53 - 1039/1.8=5, 1055/3.1=5...(29) HB2 LEU 12 - HB2 LEU 36 OK 33 75 - 45 - 3.9/9140=5, 3.0/1026=5...(21) HD3 LYS 52 - HB2 LEU 36 OK 31 99 - 31 - 1039/1.8=3, 1055/3.1=3...(12) HB VAL 14 - HB2 LEU 36 OK 18 82 - 22 - ~10852=3, 2.1/8244=3...(9) HG LEU 51 - HB2 LEU 36 OK 17 59 - 28 - ~8324=4, 2.1/1477=3...(10) HB2 LYS 98 - HB2 LEU 36 lone 10 100 - 10 - HD3 LYS 98 - HB2 LEU 36 lone 4 65 - 6 - QG2 THR 5 - HB2 LEU 36 lone 1 96 - 1 - Peak 1032 from cnoeabs.peaks (7.82, 1.46, 44.48 ppm; 4.17 A): 2 out of 5 assignments used, quality = 0.96: * H THR 37 + HB2 LEU 36 OK 92 100 - 92 - 4.6=73, 6447/4.0=20...(12) H ARG 66 + HB2 LEU 36 OK 54 98 - 55 - 1040/1.8=12, 1064/3.1=10...(14) HE22 GLN 49 - HB2 LEU 36 OK 28 97 - 28 - 1040/1.8=6, 1064/3.1=5...(7) H ALA 47 - HB2 LEU 36 poor 9 59 - 16 - 1040/1.8=2, 1064/3.1=1...(5) HD22 ASN 71 - HB2 LEU 36 lone 6 79 - 8 - 1040/1.8=1, 1056/3.1=1 Peak 1033 from cnoeabs.peaks (9.28, 1.75, 44.48 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 36 + HB3 LEU 36 OK 100 100 - 100 - 4.0=100 H TRP 42 - HB3 LEU 36 OK 32 87 - 37 - 1025/1.8=9, 1017/3.0=6...(8) H PHE 41 - HB3 LEU 36 OK 29 75 - 38 - 1025/1.8=7, 3.6/9155=6...(11) Peak 1034 from cnoeabs.peaks (4.71, 1.75, 44.48 ppm; 3.83 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 36 + HB3 LEU 36 OK 100 100 - 100 - 3.0=100 HA LEU 12 - HB3 LEU 36 OK 42 77 - 55 - 1058/3.1=7, 1026/1.8=7...(22) HA TRP 16 - HB3 LEU 36 OK 35 100 - 35 - 1026/1.8=6, 1058/3.1=5...(11) HA ILE 90 - HB3 LEU 36 OK 23 70 - 33 - 1026/1.8=4, 1058/3.1=4...(14) HA PHE 79 - HB3 LEU 36 OK 10 85 - 11 - 1026/1.8=2, 1058/3.1=1 HA ASN 108 - HB3 LEU 36 lone 4 84 - 5 - HA HIS 7 - HB3 LEU 36 lone 4 73 - 5 - Peak 1035 from cnoeabs.peaks (1.46, 1.75, 44.48 ppm; 3.00 A): 1 out of 14 assignments used, quality = 1.00: * HB2 LEU 36 + HB3 LEU 36 OK 100 100 - 100 - 1.8=100 HG3 LYS 58 - HB3 LEU 36 OK 40 99 - 40 - 1059/3.1=4, 1051/3.1=3...(19) HD3 LYS 13 - HB3 LEU 36 OK 30 92 - 33 - 3.0/1039=3, 3.0/1039=3...(10) HD2 LYS 13 - HB3 LEU 36 OK 30 92 - 33 - 3.0/1039=3, 3.0/1039=3...(10) HB2 LEU 109 - HB3 LEU 36 OK 23 93 - 25 - 1.8/1037=2, ~3013=2...(9) HB ILE 77 - HB3 LEU 36 OK 18 100 - 18 - 3.2/8513=2, 2435/3.0=1...(7) HB3 LEU 51 - HB3 LEU 36 OK 16 84 - 19 - 3.1/8324=4, 3.1/10289=2...(4) HG LEU 70 - HB3 LEU 36 OK 11 75 - 15 - HG13 ILE 11 - HB3 LEU 36 poor 10 65 - 15 - 2.1/1038=1 HG2 LYS 31 - HB3 LEU 36 poor 8 68 - 12 - ~10873=1, ~10874=1 QB ALA 47 - HB3 LEU 36 lone 7 75 - 10 - QB ALA 57 - HB3 LEU 36 lone 6 95 - 7 - QB ALA 45 - HB3 LEU 36 lone 5 99 - 5 - HG2 PRO 43 - HB3 LEU 36 lone 4 90 - 5 - Peak 1036 from cnoeabs.peaks (1.75, 1.75, 44.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 36 + HB3 LEU 36 OK 100 100 - 100 Peak 1037 from cnoeabs.peaks (1.57, 1.75, 44.48 ppm; 3.42 A): 2 out of 14 assignments used, quality = 1.00: * HG LEU 36 + HB3 LEU 36 OK 100 100 - 100 - 3.0=100 HB2 ARG 66 + HB3 LEU 36 OK 45 88 - 52 - 3.9/1040=5, 1029/1.8=4...(31) HB3 LYS 58 - HB3 LEU 36 OK 39 98 - 40 - 1061/3.1=4, ~8250=4...(19) HB3 LEU 109 - HB3 LEU 36 OK 32 99 - 33 - 3013/1.8=4, 1.8/1035=3...(13) HB2 LEU 55 - HB3 LEU 36 OK 32 61 - 52 - 1.8/1038=5, 3.1/1699=4...(29) HG13 ILE 77 - HB3 LEU 36 OK 24 100 - 25 - 2.1/8513=3, 1029/1.8=2...(13) HG LEU 12 - HB3 LEU 36 OK 24 61 - 39 - 2.1/8777=7, 2.1/10289=4...(16) HB3 LYS 13 - HB3 LEU 36 OK 23 70 - 33 - 3.0/1039=3, 3.0/1039=3...(15) HG LEU 109 - HB3 LEU 36 OK 23 75 - 30 - 3.0/1035=2, ~3029=2...(12) HB3 LEU 83 - HB3 LEU 36 OK 12 99 - 12 - 1053/3.1=1, 1029/1.8=1 HG13 ILE 67 - HB3 LEU 36 OK 12 73 - 16 - 2.1/1038=2, ~8428=1...(4) HG3 ARG 44 - HB3 LEU 36 OK 11 100 - 11 - 1029/1.8=1 HG2 ARG 44 - HB3 LEU 36 OK 11 100 - 11 - 1029/1.8=1 QB ALA 62 - HB3 LEU 36 OK 10 99 - 11 - 9646/4.6=2, 9646/1040=2 Peak 1038 from cnoeabs.peaks (0.79, 1.75, 44.48 ppm; 3.41 A): 2 out of 12 assignments used, quality = 1.00: * QD2 LEU 36 + HB3 LEU 36 OK 100 100 - 100 - 3.1=100 HB3 LEU 55 + HB3 LEU 36 OK 50 91 - 55 - 1030/1.8=5, 1062/3.1=4...(32) QG2 ILE 23 - HB3 LEU 36 OK 41 98 - 42 - 1030/1.8=4, 621=3...(19) QG2 ILE 90 - HB3 LEU 36 OK 32 99 - 32 - 1030/1.8=3, ~10682=2...(14) HG2 LYS 52 - HB3 LEU 36 OK 29 100 - 29 - 1.8/8245=3, 1535/3.1=3...(11) QD1 ILE 23 - HB3 LEU 36 OK 25 65 - 38 - 2.1/637=3, 2.1/629=3...(17) QG2 ILE 28 - HB3 LEU 36 OK 22 99 - 22 - 3.2/8245=3, 1030/1.8=2...(8) QD1 ILE 67 - HB3 LEU 36 OK 22 99 - 22 - 8428/3.1=3, 9734/4.6=2...(5) QG2 VAL 69 - HB3 LEU 36 OK 22 99 - 22 - 10473/3.1=3, 1030/1.8=2...(6) QD1 ILE 11 - HB3 LEU 36 OK 19 87 - 21 - 1030/1.8=2, 1062/3.1=1...(5) QD2 LEU 109 - HB3 LEU 36 OK 18 65 - 28 - 3029/1.8=3, ~3037=2...(11) QG1 VAL 29 - HB3 LEU 36 lone 2 61 - 4 - Peak 1039 from cnoeabs.peaks (1.15, 1.75, 44.48 ppm; 3.65 A): 4 out of 11 assignments used, quality = 1.00: * QD1 LEU 36 + HB3 LEU 36 OK 100 100 - 100 - 3.1=100 HG3 LYS 13 + HB3 LEU 36 OK 54 100 - 54 - 1031/1.8=5, 1023/3.0=5...(23) HG2 LYS 13 + HB3 LEU 36 OK 54 100 - 54 - 1031/1.8=5, 1023/3.0=5...(23) HG3 ARG 66 + HB3 LEU 36 OK 53 94 - 57 - 1031/1.8=5, 4.6/1040=5...(35) HB2 LEU 12 - HB3 LEU 36 OK 35 75 - 47 - 3.1/8777=6, 3.0/1034=5...(18) HD3 LYS 52 - HB3 LEU 36 OK 32 99 - 33 - 1031/1.8=3, 1055/3.1=3...(12) HB VAL 14 - HB3 LEU 36 OK 20 82 - 24 - 2.1/10852=4, 2.1/8245=3...(9) HG LEU 51 - HB3 LEU 36 OK 18 59 - 30 - 2.1/8324=7, 2.1/10289=3...(11) HB2 LYS 98 - HB3 LEU 36 OK 10 100 - 10 - 1031/1.8=1 HD3 LYS 98 - HB3 LEU 36 lone 5 65 - 7 - QG2 THR 5 - HB3 LEU 36 lone 1 96 - 1 - Peak 1040 from cnoeabs.peaks (7.82, 1.75, 44.48 ppm; 3.92 A): 2 out of 5 assignments used, quality = 0.94: * H THR 37 + HB3 LEU 36 OK 88 100 - 88 - 4.6=61, 3.0/9157=20...(12) H ARG 66 + HB3 LEU 36 OK 53 98 - 55 - 1032/1.8=10, 1064/3.1=9...(17) HE22 GLN 49 - HB3 LEU 36 OK 25 97 - 26 - 1032/1.8=5, 1064/3.1=5...(7) H ALA 47 - HB3 LEU 36 poor 8 59 - 13 - 1032/1.8=2, 1064/3.1=1...(4) HD22 ASN 71 - HB3 LEU 36 lone 5 79 - 7 - 1032/1.8=1, 1056/3.1=1 Peak 1041 from cnoeabs.peaks (9.28, 1.57, 27.00 ppm; 5.88 A): 1 out of 9 assignments used, quality = 1.00: * H LEU 36 + HG LEU 36 OK 100 100 - 100 - 5.2=100 H TRP 42 - HG LEU 36 OK 41 87 - 47 - 1049/2.1=10, 1057/2.1=10...(8) H PHE 41 - HG LEU 36 OK 33 75 - 43 - 1049/2.1=9, 1057/2.1=9...(7) H LEU 36 - HG LEU 12 OK 15 48 - 31 - 6439/3.7=4, ~234=4...(13) H LEU 36 - HG LEU 109 OK 14 59 - 23 - 3.0/1021=3, 4.0/1029=3...(10) H TRP 42 - HG LEU 109 lone 2 45 - 5 - H TRP 42 - HG LEU 12 lone 2 36 - 5 - H PHE 41 - HG LEU 109 lone 2 37 - 4 - H PHE 41 - HG LEU 12 lone 1 30 - 4 - Peak 1042 from cnoeabs.peaks (4.71, 1.57, 27.00 ppm; 4.29 A): 1 out of 21 assignments used, quality = 1.00: * HA LEU 36 + HG LEU 36 OK 100 100 - 100 - 3.7=100 HA LEU 12 - HG LEU 36 OK 42 77 - 55 - 1058/2.1=9, 1050/2.1=8...(22) HA TRP 16 - HG LEU 36 OK 35 100 - 35 - 1058/2.1=7, 1050/2.1=7...(8) HA LEU 12 - HG LEU 12 OK 31 31 - 100 - 3.7=100 HA ILE 90 - HG LEU 36 OK 26 70 - 37 - 1058/2.1=5, 1050/2.1=5...(18) HA LEU 36 - HG LEU 109 OK 18 59 - 31 - 1019/3.0=3, 1021/3.0=3...(19) HA LEU 36 - HG LEU 12 OK 15 48 - 32 - ~8777=5, 1023/3.0=3...(18) HA TRP 16 - HG LEU 12 OK 13 47 - 27 - ~233=5, ~201=3...(11) HA LEU 12 - HG LEU 109 OK 12 38 - 30 - 197=2, 3.0/205=2...(19) HA PHE 79 - HG LEU 36 poor 9 85 - 10 - 1058/2.1=2, 1050/2.1=2...(4) HA ASN 108 - HG LEU 109 poor 8 43 - 20 - 3.6/7350=7, 10736/2.1=5...(4) HA ILE 90 - HG LEU 12 poor 7 27 - 26 - ~8075=3, 202/3.0=3...(13) HA ASN 108 - HG LEU 36 lone 6 84 - 7 - 3.6/7350=1 HA ASN 108 - HG LEU 12 poor 4 34 - 12 - 10736/2.1=3, 3.6/7350=2...(5) HA HIS 7 - HG LEU 36 lone 4 73 - 5 - HA PHE 79 - HG LEU 109 lone 3 44 - 6 - HA HIS 7 - HG LEU 12 lone 3 29 - 9 - 8678/2.1=1, ~8681=1, ~8679=1 HA PHE 79 - HG LEU 12 lone 2 35 - 6 - ~8078=2 HA TRP 16 - HG LEU 109 lone 2 58 - 3 - HA ILE 90 - HG LEU 109 lone 1 34 - 4 - HA HIS 7 - HG LEU 109 lone 1 36 - 4 - Peak 1043 from cnoeabs.peaks (1.46, 1.57, 27.00 ppm; 3.16 A): 3 out of 42 assignments used, quality = 1.00: * HB2 LEU 36 + HG LEU 36 OK 100 100 - 100 - 3.0=100 HG3 LYS 58 + HG LEU 36 OK 60 99 - 60 - 1059/2.1=7, ~10873=6...(26) HB2 LEU 109 + HG LEU 109 OK 50 50 - 100 - 3.0=100 HD2 LYS 13 - HG LEU 36 OK 33 92 - 36 - 1059/2.1=3, 1051/2.1=3...(16) HD3 LYS 13 - HG LEU 36 OK 33 92 - 36 - 1059/2.1=3, 1051/2.1=3...(16) HB2 LEU 109 - HG LEU 36 OK 25 93 - 26 - 3006=3, 3008/2.1=2...(14) HB ILE 77 - HG LEU 36 OK 23 100 - 23 - 2435=2, 1051/2.1=2...(9) HB ILE 77 - HG LEU 109 OK 17 59 - 29 - 3037/2.1=3, 3029/2.1=3...(13) HB2 LEU 36 - HG LEU 109 OK 16 59 - 27 - 3037/2.1=3, 3029/2.1=3...(10) HB2 LEU 36 - HG LEU 12 OK 15 48 - 32 - ~8777=4, 1026/3.7=3...(12) HB3 LEU 51 - HG LEU 36 OK 14 84 - 17 - 1059/2.1=1, 1051/2.1=1...(4) QB ALA 57 - HG LEU 36 OK 12 95 - 13 - 3.7/6748=3, 4.4/1752=2...(5) HG LEU 70 - HG LEU 36 OK 12 75 - 16 - 1051/2.1=1, 1059/2.1=1 HB3 LEU 51 - HG LEU 109 OK 11 43 - 26 - 3037/2.1=4, 3029/2.1=4...(10) HG3 LYS 58 - HG LEU 109 OK 11 57 - 19 - 3037/2.1=2, 3029/2.1=2...(5) HG2 LYS 31 - HG LEU 36 OK 11 68 - 16 - ~10873=2, ~10874=2...(4) HG13 ILE 11 - HG LEU 36 OK 11 65 - 16 - ~8757=1, 1051/2.1=1...(4) HB2 LEU 109 - HG LEU 12 OK 11 40 - 27 - 3009/2.1=3, 3006=2...(8) HD3 LYS 13 - HG LEU 109 poor 8 49 - 15 - 3037/2.1=2, 3029/2.1=2...(5) HD2 LYS 13 - HG LEU 109 poor 8 49 - 15 - 3037/2.1=2, 3029/2.1=2...(5) HG2 PRO 43 - HG LEU 36 lone 7 90 - 8 - QB ALA 47 - HG LEU 36 lone 7 75 - 9 - 8303/2.1=1 HD2 LYS 13 - HG LEU 12 poor 7 40 - 17 - 8798/3.0=2, 5.8/6114=2...(5) HD3 LYS 13 - HG LEU 12 poor 7 40 - 17 - 8798/3.0=2, 5.8/6114=2...(5) HG13 ILE 11 - HG LEU 12 poor 6 25 - 24 - 184/5.3=2, ~8055=2...(12) QB ALA 45 - HG LEU 36 lone 6 99 - 5 - HG13 ILE 11 - HG LEU 109 poor 4 32 - 14 - ~3040=1, ~3008=1...(4) HB3 LEU 51 - HG LEU 12 poor 4 34 - 13 - ~8768=1, 1464/2.1=1 QB ALA 47 - HG LEU 109 lone 3 37 - 8 - 8303/2.1=1 QB ALA 57 - HG LEU 109 lone 3 52 - 5 - ~10741=1 HG LEU 70 - HG LEU 12 lone 3 30 - 9 - ~10428=2, ~8468=1 HG2 PRO 43 - HG LEU 109 lone 2 47 - 5 - QB ALA 45 - HG LEU 109 lone 2 56 - 4 - HB ILE 77 - HG LEU 12 lone 2 48 - 4 - HG3 LYS 58 - HG LEU 12 lone 2 46 - 4 - HG LEU 70 - HG LEU 109 lone 1 37 - 4 - QB ALA 47 - HG LEU 12 lone 1 30 - 4 - QB ALA 57 - HG LEU 12 lone 1 42 - 2 - HG2 LYS 31 - HG LEU 12 lone 0 26 - 2 - QB ALA 45 - HG LEU 12 lone 0 46 - 1 - HG2 PRO 43 - HG LEU 12 lone 0 38 - 1 - HG2 LYS 31 - HG LEU 109 lone 0 33 - 1 - Peak 1044 from cnoeabs.peaks (1.75, 1.57, 27.00 ppm; 3.40 A): 3 out of 24 assignments used, quality = 1.00: * HB3 LEU 36 + HG LEU 36 OK 100 100 - 100 - 3.0=100 HG LEU 55 + HG LEU 36 OK 53 100 - 53 - ~8248=6, 1052/2.1=6...(25) HB3 PRO 35 + HG LEU 36 OK 51 99 - 51 - 1060/2.1=6, ~8254=6...(20) HB3 ARG 66 - HG LEU 36 OK 39 73 - 53 - 1052/2.1=4, 1060/2.1=4...(33) HB ILE 23 - HG LEU 36 OK 29 81 - 36 - 1052/2.1=3, 1060/2.1=3...(16) HG12 ILE 23 - HG LEU 36 OK 29 84 - 34 - 1052/2.1=3, 1060/2.1=3...(17) HB VAL 25 - HG LEU 36 OK 27 59 - 46 - 2.1/8246=8, ~9170=7...(17) HB3 LEU 36 - HG LEU 109 OK 19 59 - 31 - 1037=3, 1035/3.0=2...(13) HB3 LEU 36 - HG LEU 12 OK 18 48 - 39 - 8777/2.1=7, 10289/2.1=4...(16) HB ILE 23 - HG LEU 12 poor 10 33 - 30 - 8930/2.1=7, ~8155=4...(11) HG12 ILE 23 - HG LEU 12 poor 9 34 - 27 - 8777/2.1=4, ~8930=4...(12) HB2 GLN 96 - HG LEU 36 lone 8 88 - 9 - 1060/2.1=1, 1052/2.1=1 HG LEU 55 - HG LEU 12 poor 7 48 - 15 - 8777/2.1=3, ~8072=2...(5) HB ILE 23 - HG LEU 109 poor 7 41 - 18 - 617/2.1=2, 8929=1, 8929/3.0=1 HG12 ILE 23 - HG LEU 109 poor 7 43 - 17 - ~3040=1, 3.0/8929=1...(7) HB VAL 25 - HG LEU 12 poor 6 22 - 25 - ~8074=3, 2.1/8944=3...(13) HB2 GLN 96 - HG LEU 12 poor 5 37 - 13 - 8777/2.1=3, ~236=1...(5) HG LEU 55 - HG LEU 109 lone 3 59 - 5 - HB3 PRO 35 - HG LEU 12 lone 3 46 - 6 - 8777/2.1=1 HB VAL 25 - HG LEU 109 lone 2 28 - 6 - HB3 PRO 35 - HG LEU 109 lone 1 56 - 3 - HB3 ARG 66 - HG LEU 109 lone 1 36 - 3 - HB3 ARG 66 - HG LEU 12 lone 1 29 - 3 - HB2 GLN 96 - HG LEU 109 lone 0 46 - 1 - Peak 1045 from cnoeabs.peaks (1.57, 1.57, 27.00 ppm; diagonal): 1 out of 3 assignments used, quality = 1.00: * HG LEU 36 + HG LEU 36 OK 100 100 - 100 HG LEU 109 - HG LEU 109 OK 37 37 - 100 HG LEU 12 - HG LEU 12 OK 23 23 - 100 Peak 1046 from cnoeabs.peaks (0.79, 1.57, 27.00 ppm; 3.51 A): 2 out of 36 assignments used, quality = 1.00: * QD2 LEU 36 + HG LEU 36 OK 100 100 - 100 - 2.1=100 HB3 LEU 55 + HG LEU 36 OK 53 91 - 58 - 1062/2.1=5, ~8248=4...(30) QG2 ILE 23 - HG LEU 36 OK 36 98 - 37 - 1038/3.0=3, 1062/2.1=3...(16) QD2 LEU 109 - HG LEU 109 OK 32 32 - 100 - 2.1=100 QG2 ILE 90 - HG LEU 36 OK 31 99 - 31 - 1062/2.1=3, 1038/3.0=2...(16) HG2 LYS 52 - HG LEU 36 OK 30 100 - 30 - 1535/2.1=4, ~1546=2...(15) QG2 ILE 28 - HG LEU 36 OK 24 99 - 24 - 1062/2.1=2, 3.2/8246=2...(9) QD1 ILE 67 - HG LEU 36 OK 24 99 - 24 - 8428/2.1=4, 1038/3.0=2...(5) QG2 VAL 69 - HG LEU 36 OK 22 99 - 22 - 10473/2.1=4, 1030/3.0=2...(8) QD1 ILE 23 - HG LEU 36 OK 22 65 - 33 - 2.1/1044=2, 645/3.0=2...(18) QG2 VAL 69 - HG LEU 12 OK 18 45 - 40 - 8449=7, ~9814=6...(17) QD1 ILE 11 - HG LEU 36 OK 17 87 - 20 - 1062/2.1=2, ~8757=2...(6) QD2 LEU 36 - HG LEU 109 OK 17 59 - 29 - 1053=2, 1053/3.0=2...(11) QD2 LEU 109 - HG LEU 36 OK 17 65 - 26 - 2.1/3038=2, 3029/3.0=2...(12) QD2 LEU 36 - HG LEU 12 OK 16 48 - 34 - 1050/3.7=4, ~8777=3...(14) QG2 ILE 23 - HG LEU 12 OK 15 44 - 34 - ~8930=6, ~8155=4...(15) QG2 ILE 90 - HG LEU 12 OK 14 46 - 31 - 10842/3.0=2, ~8075=2...(17) QD1 ILE 11 - HG LEU 12 OK 12 36 - 34 - 192/5.3=3, ~8055=3...(15) QG2 ILE 23 - HG LEU 109 poor 10 55 - 18 - 2.1/8929=2, ~617=1...(5) HG2 LYS 52 - HG LEU 12 poor 10 48 - 20 - ~8074=2, 1535/3.0=2...(6) QD2 LEU 109 - HG LEU 12 poor 8 25 - 30 - ~223=3, 3033/2.1=3...(16) QD1 ILE 11 - HG LEU 109 poor 7 45 - 16 - 188/2.1=2, 8057/3.0=1...(6) QD1 ILE 23 - HG LEU 12 poor 7 25 - 29 - ~8930=4, 8546/2.1=3...(14) QG1 VAL 29 - HG LEU 109 poor 7 29 - 23 - 11211/2.1=5, ~11210=3...(10) QG2 ILE 28 - HG LEU 109 lone 6 57 - 10 - ~3028=1 HB3 LEU 55 - HG LEU 12 poor 5 39 - 14 - ~8072=2, ~8504=1...(4) QD1 ILE 23 - HG LEU 109 poor 5 32 - 16 - 3.2/8929=1, 188/2.1=1...(5) QG2 ILE 28 - HG LEU 12 poor 5 46 - 10 - 3550/3.7=1, 6101/5.3=1 QG2 VAL 69 - HG LEU 109 lone 5 56 - 8 - 8449=2, 8449/3.0=1 HG2 LYS 52 - HG LEU 109 lone 3 59 - 5 - QG2 ILE 90 - HG LEU 109 lone 3 57 - 4 - HB3 LEU 55 - HG LEU 109 lone 2 48 - 5 - QD1 ILE 67 - HG LEU 12 lone 2 45 - 4 - QG1 VAL 29 - HG LEU 36 lone 2 61 - 3 - QG1 VAL 29 - HG LEU 12 lone 2 23 - 8 - 11211/2.1=1, ~11210=1 QD1 ILE 67 - HG LEU 109 lone 1 56 - 2 - Peak 1047 from cnoeabs.peaks (1.15, 1.57, 27.00 ppm; 3.33 A): 2 out of 33 assignments used, quality = 1.00: * QD1 LEU 36 + HG LEU 36 OK 100 100 - 100 - 2.1=100 HG3 ARG 66 + HG LEU 36 OK 47 94 - 50 - 1055/2.1=5, 1031/3.0=3...(29) HG3 LYS 13 - HG LEU 36 OK 44 100 - 44 - 1055/2.1=5, 1031/3.0=3...(20) HG2 LYS 13 - HG LEU 36 OK 44 100 - 44 - 1055/2.1=5, 1031/3.0=3...(20) HB2 LEU 12 - HG LEU 12 OK 30 30 - 100 - 3.0=100 HD3 LYS 52 - HG LEU 36 OK 27 99 - 27 - 1055/2.1=3, ~1557=2...(13) HB2 LEU 12 - HG LEU 36 OK 24 75 - 32 - 1055/2.1=3, ~1058=2...(14) QD1 LEU 36 - HG LEU 109 OK 17 59 - 29 - 1061=2, 1059/3.0=2...(12) QD1 LEU 36 - HG LEU 12 OK 15 48 - 32 - 1058/3.7=5, 9142/5.3=3...(11) HB VAL 14 - HG LEU 36 OK 14 82 - 17 - ~10852=2, 1055/2.1=2...(7) HB2 LYS 98 - HG LEU 12 OK 14 48 - 30 - ~8073=2, ~8769=2...(12) HG2 LYS 13 - HG LEU 12 OK 11 48 - 24 - 8789/3.7=3, 4.9/6114=3...(8) HG3 LYS 13 - HG LEU 12 OK 11 48 - 24 - 8789/3.7=3, 4.9/6114=3...(8) HG LEU 51 - HG LEU 36 OK 11 59 - 19 - ~8324=2, ~9401=1...(6) HB2 LEU 12 - HG LEU 109 OK 10 37 - 28 - 3.1/237=2, 206/2.1=2...(11) HB2 LYS 98 - HG LEU 36 lone 8 100 - 8 - 1055/2.1=1 HD3 LYS 52 - HG LEU 12 poor 8 46 - 16 - ~8074=1, ~8768=1, 235/2.1=1 HG LEU 51 - HG LEU 109 poor 7 28 - 26 - 1469/3.0=2, ~3033=2...(16) HB VAL 14 - HG LEU 12 poor 7 34 - 21 - 2.1/8090=4, ~8091=3...(7) HD3 LYS 98 - HG LEU 12 poor 7 25 - 28 - ~10839=3, ~8073=2...(12) HG2 LYS 13 - HG LEU 109 poor 7 59 - 11 - HG3 LYS 13 - HG LEU 109 poor 7 59 - 11 - HD3 LYS 98 - HG LEU 36 lone 4 65 - 5 - HG LEU 51 - HG LEU 12 poor 3 22 - 16 - ~8768=2, ~231=2, ~1480=1...(5) HD3 LYS 52 - HG LEU 109 lone 2 57 - 4 - HG3 ARG 66 - HG LEU 109 lone 1 51 - 3 - HB VAL 14 - HG LEU 109 lone 1 42 - 3 - HB2 LYS 98 - HG LEU 109 lone 1 59 - 2 - QG2 THR 5 - HG LEU 36 lone 1 96 - 1 - QG2 THR 5 - HG LEU 12 lone 1 42 - 2 - QG2 THR 5 - HG LEU 109 lone 1 52 - 2 - HG3 ARG 66 - HG LEU 12 lone 1 41 - 2 - HD3 LYS 98 - HG LEU 109 lone 1 32 - 2 - Peak 1048 from cnoeabs.peaks (7.82, 1.57, 27.00 ppm; 5.09 A): 3 out of 15 assignments used, quality = 0.97: * H THR 37 + HG LEU 36 OK 83 100 - 83 - 6447/5.2=21, 1040/3.0=21...(11) H ARG 66 + HG LEU 36 OK 70 98 - 72 - 1056/2.1=15, 1064/2.1=15...(20) HE22 GLN 49 + HG LEU 36 OK 37 97 - 38 - 1064/2.1=8, 1056/2.1=8...(7) H THR 37 - HG LEU 109 OK 13 59 - 22 - 6451/3.0=3, 6449/3.0=3...(10) H ALA 47 - HG LEU 36 OK 11 59 - 19 - 1056/2.1=2, 1064/2.1=2...(6) H THR 37 - HG LEU 12 OK 11 48 - 24 - 9195/2.1=5, 6448/3.7=4...(9) HD22 ASN 71 - HG LEU 36 poor 9 79 - 11 - 1056/2.1=2, 1064/2.1=2...(5) H ALA 47 - HG LEU 109 poor 4 28 - 13 - ~8303=2, ~10905=1...(4) HE22 GLN 49 - HG LEU 12 lone 4 44 - 8 - 9377/3.0=2, ~9376=1, 8969/2.1=1 H ARG 66 - HG LEU 12 lone 4 44 - 8 - 8969/2.1=2 H ARG 66 - HG LEU 109 lone 3 55 - 6 - H ALA 47 - HG LEU 12 lone 2 22 - 7 - ~10905=1, 8969/2.1=1 HE22 GLN 49 - HG LEU 109 lone 2 54 - 3 - HD22 ASN 71 - HG LEU 12 lone 1 32 - 4 - 4.4/10486=2 HD22 ASN 71 - HG LEU 109 lone 1 40 - 2 - Peak 1049 from cnoeabs.peaks (9.28, 0.79, 25.52 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 36 + QD2 LEU 36 OK 100 100 - 100 - 4.7=100 H TRP 42 - QD2 LEU 36 OK 37 87 - 43 - 1057/2.1=9, 1025/3.1=8...(11) H PHE 41 - QD2 LEU 36 OK 34 75 - 45 - 1057/2.1=8, 1025/3.1=7...(12) Peak 1050 from cnoeabs.peaks (4.71, 0.79, 25.52 ppm; 3.65 A): 3 out of 7 assignments used, quality = 0.94: * HA LEU 36 + QD2 LEU 36 OK 87 100 - 87 - 4.0=74, 1058/2.1=22...(10) HA LEU 12 + QD2 LEU 36 OK 34 77 - 45 - 1058/2.1=8, 1034/3.1=5...(18) HA TRP 16 + QD2 LEU 36 OK 29 100 - 29 - 1058/2.1=7, 1026/3.1=4...(9) HA ILE 90 - QD2 LEU 36 OK 21 70 - 30 - 1058/2.1=4, 3538=3...(12) HA PHE 79 - QD2 LEU 36 lone 7 85 - 8 - 1058/2.1=2, 1026/3.1=1 HA ASN 108 - QD2 LEU 36 lone 4 84 - 4 - HA HIS 7 - QD2 LEU 36 lone 3 73 - 4 - Peak 1051 from cnoeabs.peaks (1.46, 0.79, 25.52 ppm; 3.16 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LEU 36 + QD2 LEU 36 OK 100 100 - 100 - 3.1=100 HG3 LYS 58 + QD2 LEU 36 OK 62 99 - 62 - 3.0/10874=9, 3.0/8248=7...(23) HD3 LYS 13 - QD2 LEU 36 OK 36 92 - 39 - 3.0/1055=3, 3.0/1055=3...(12) HD2 LYS 13 - QD2 LEU 36 OK 36 92 - 39 - 3.0/1055=3, 3.0/1055=3...(12) HB2 LEU 109 - QD2 LEU 36 OK 25 93 - 27 - 1.8/1053=2, 3008=2...(10) HB ILE 77 - QD2 LEU 36 OK 22 100 - 22 - 3.2/8512=2, 2435/2.1=2...(7) HB3 LEU 51 - QD2 LEU 36 OK 17 84 - 21 - 3.1/9401=2, 1059/2.1=1...(5) HG13 ILE 11 - QD2 LEU 36 OK 16 65 - 24 - 5.0/9145=2, 2.9/10872=2...(8) HG LEU 70 - QD2 LEU 36 OK 15 75 - 20 - 11285=2, 2.1/9823=1...(5) HG2 LYS 31 - QD2 LEU 36 OK 15 68 - 22 - 1.8/10874=4, ~10873=3...(7) QB ALA 57 - QD2 LEU 36 OK 14 95 - 15 - 3.7/8238=5, 1059/2.1=1 QB ALA 47 - QD2 LEU 36 poor 10 75 - 13 - 8303=1 HG2 PRO 43 - QD2 LEU 36 lone 8 90 - 8 - QB ALA 45 - QD2 LEU 36 lone 7 99 - 7 - Peak 1052 from cnoeabs.peaks (1.75, 0.79, 25.52 ppm; 2.98 A): 2 out of 8 assignments used, quality = 0.96: * HB3 LEU 36 + QD2 LEU 36 OK 92 100 - 92 - 3.1=87, 1060/2.1=9...(9) HG LEU 55 + QD2 LEU 36 OK 48 100 - 48 - 2.1/8248=10, 1060/2.1=5...(16) HB3 PRO 35 - QD2 LEU 36 OK 45 99 - 45 - 2.3/10351=5, 1060/2.1=5...(20) HB3 ARG 66 - QD2 LEU 36 OK 34 73 - 46 - 3.9/1056=4, 1.8/1053=4...(19) HB VAL 25 - QD2 LEU 36 OK 27 59 - 46 - 2.1/8247=9, ~9170=5...(17) HG12 ILE 23 - QD2 LEU 36 OK 26 84 - 30 - 1060/2.1=2, 3.0/614=2...(11) HB ILE 23 - QD2 LEU 36 OK 25 81 - 31 - 614=4, 1060/2.1=2...(11) HB2 GLN 96 - QD2 LEU 36 lone 8 88 - 9 - 3.0/9162=1 Peak 1053 from cnoeabs.peaks (1.57, 0.79, 25.52 ppm; 3.00 A): 2 out of 14 assignments used, quality = 1.00: * HG LEU 36 + QD2 LEU 36 OK 100 100 - 100 - 2.1=100 HB3 LYS 58 + QD2 LEU 36 OK 50 98 - 52 - 1.8/8248=9, 3.6/10874=7...(20) HB2 ARG 66 - QD2 LEU 36 OK 41 88 - 47 - 3.9/1056=4, 1.8/1052=4...(21) HB2 LEU 55 - QD2 LEU 36 OK 27 61 - 44 - 3.1/8248=7, 3.0/1052=4...(18) HB3 LEU 109 - QD2 LEU 36 OK 25 99 - 25 - 3013/3.1=2, 3016=2...(8) HG13 ILE 77 - QD2 LEU 36 OK 20 100 - 20 - 2.1/8512=3, 1061/2.1=2...(9) HB3 LYS 13 - QD2 LEU 36 OK 16 70 - 24 - 3.0/1055=3, 3.0/1055=3...(11) HG LEU 109 - QD2 LEU 36 OK 16 75 - 22 - 3.0/1051=1, 1061/2.1=1...(6) HB3 LEU 83 - QD2 LEU 36 OK 15 99 - 15 - 3.1/10570=2, 3.0/10874=2...(5) HG LEU 12 - QD2 LEU 36 OK 15 61 - 25 - 3.7/1050=3, ~8777=2...(9) QB ALA 62 - QD2 LEU 36 OK 12 99 - 13 - 8393/8248=2, 8377/8249=1...(4) HG13 ILE 67 - QD2 LEU 36 OK 12 73 - 17 - 1.8/2122=2, ~8428=2...(4) HG3 ARG 44 - QD2 LEU 36 OK 11 100 - 11 - 1061/2.1=1 HG2 ARG 44 - QD2 LEU 36 OK 11 100 - 11 - 1061/2.1=1 Peak 1054 from cnoeabs.peaks (0.79, 0.79, 25.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 36 + QD2 LEU 36 OK 100 100 - 100 Peak 1055 from cnoeabs.peaks (1.15, 0.79, 25.52 ppm; 2.51 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 36 + QD2 LEU 36 OK 100 100 - 100 - 2.1=100 HG3 ARG 66 - QD2 LEU 36 OK 31 94 - 33 - 1.8/11165=3, 4.6/1056=2...(15) HG3 LYS 13 - QD2 LEU 36 OK 26 100 - 26 - 1031/3.1=2, 1039/3.1=2...(8) HG2 LYS 13 - QD2 LEU 36 OK 26 100 - 26 - 1031/3.1=2, 1039/3.1=2...(8) HD3 LYS 52 - QD2 LEU 36 OK 19 99 - 19 - 2.9/8247=2, 1565=1...(6) HB2 LEU 12 - QD2 LEU 36 OK 15 75 - 20 - 3.0/1050=2, ~1058=1...(4) HB VAL 14 - QD2 LEU 36 poor 9 82 - 10 - 2.1/8247=2 HG LEU 51 - QD2 LEU 36 poor 7 59 - 12 - 2.1/9401=2 HB2 LYS 98 - QD2 LEU 36 lone 6 100 - 6 - HD3 LYS 98 - QD2 LEU 36 lone 3 65 - 4 - QG2 THR 5 - QD2 LEU 36 lone 1 96 - 1 - Peak 1056 from cnoeabs.peaks (7.82, 0.79, 25.52 ppm; 4.24 A): 3 out of 5 assignments used, quality = 0.95: * H THR 37 + QD2 LEU 36 OK 80 100 - 80 - 6447/4.7=17, 1064/2.1=16...(16) H ARG 66 + QD2 LEU 36 OK 66 98 - 67 - 1064/2.1=12, 1040/3.1=10...(20) HE22 GLN 49 + QD2 LEU 36 OK 32 97 - 33 - 1064/2.1=7, 1040/3.1=5...(8) H ALA 47 - QD2 LEU 36 poor 9 59 - 16 - 1064/2.1=2, 1032/3.1=2...(6) HD22 ASN 71 - QD2 LEU 36 lone 8 79 - 10 - 1064/2.1=1, 1032/3.1=1 Peak 1057 from cnoeabs.peaks (9.28, 1.15, 24.55 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.98: * H LEU 36 + QD1 LEU 36 OK 98 100 - 98 - 4.7=93, 3.0/1058=23...(14) H TRP 42 - QD1 LEU 36 OK 33 87 - 37 - 1025/3.1=7, 1049/2.1=7...(8) H PHE 41 - QD1 LEU 36 OK 29 75 - 38 - 1049/2.1=6, 1025/3.1=6...(9) Peak 1058 from cnoeabs.peaks (4.71, 1.15, 24.55 ppm; 2.76 A): 4 out of 7 assignments used, quality = 0.74: * HA LEU 36 + QD1 LEU 36 OK 56 100 - 56 - 4.0=32, 1050/2.1=9...(9) HA LEU 12 + QD1 LEU 36 OK 21 77 - 28 - 1050/2.1=4, 3.0/9142=3...(9) HA TRP 16 + QD1 LEU 36 OK 17 100 - 17 - 1050/2.1=3, 2.9/9142=3...(7) HA ILE 90 + QD1 LEU 36 OK 11 70 - 16 - 1050/2.1=2, 3.0/8253=2...(6) HA PHE 79 - QD1 LEU 36 lone 4 85 - 5 - HA ASN 108 - QD1 LEU 36 lone 2 84 - 2 - HA HIS 7 - QD1 LEU 36 lone 2 73 - 2 - Peak 1059 from cnoeabs.peaks (1.46, 1.15, 24.55 ppm; 2.84 A): 2 out of 14 assignments used, quality = 0.94: * HB2 LEU 36 + QD1 LEU 36 OK 86 100 - 86 - 3.1=74, 3.0/1058=11...(11) HG3 LYS 58 + QD1 LEU 36 OK 58 99 - 58 - 3.0/10873=11, 3.9/8242=7...(23) HD3 LYS 13 - QD1 LEU 36 OK 28 92 - 30 - 1051/2.1=2, 311=2...(12) HD2 LYS 13 - QD1 LEU 36 OK 28 92 - 30 - 1051/2.1=2, 301=2...(12) HB2 LEU 109 - QD1 LEU 36 OK 19 93 - 21 - 1.8/1061=2, 3006/2.1=2...(6) HB ILE 77 - QD1 LEU 36 OK 16 100 - 16 - 1051/2.1=1, 2435/2.1=1...(4) QB ALA 57 - QD1 LEU 36 OK 13 95 - 13 - 3.7/8241=6 HB3 LEU 51 - QD1 LEU 36 OK 13 84 - 15 - 1051/2.1=1, 4.2/6650=1 HG2 LYS 31 - QD1 LEU 36 OK 12 68 - 17 - 1.8/10873=4, ~10874=2...(6) HG LEU 70 - QD1 LEU 36 OK 11 75 - 14 - 2.9/8253=1, 2.9/10871=1 HG13 ILE 11 - QD1 LEU 36 OK 11 65 - 16 - 2.9/8757=2, 2.1/1062=1 HG2 PRO 43 - QD1 LEU 36 lone 7 90 - 8 - QB ALA 47 - QD1 LEU 36 lone 6 75 - 8 - QB ALA 45 - QD1 LEU 36 lone 6 99 - 6 - Peak 1060 from cnoeabs.peaks (1.75, 1.15, 24.55 ppm; 3.05 A): 3 out of 8 assignments used, quality = 0.99: * HB3 LEU 36 + QD1 LEU 36 OK 97 100 - 97 - 3.1=93, 3.0/1058=13...(11) HB3 PRO 35 + QD1 LEU 36 OK 53 99 - 53 - 2.3/8254=9, 3.9/1057=7...(21) HG LEU 55 + QD1 LEU 36 OK 49 100 - 49 - 2.1/8250=8, ~8248=5...(17) HB3 ARG 66 - QD1 LEU 36 OK 34 73 - 47 - 3.4/8243=4, 3.9/1064=4...(21) HB VAL 25 - QD1 LEU 36 OK 28 59 - 48 - 2.1/9170=11, 4.4/9143=7...(16) HG12 ILE 23 - QD1 LEU 36 OK 25 84 - 30 - 1052/2.1=3, 1028/3.1=2...(10) HB ILE 23 - QD1 LEU 36 OK 24 81 - 30 - 1052/2.1=3, 2.1/1062=3...(7) HB2 GLN 96 - QD1 LEU 36 poor 10 88 - 11 - 3.0/9163=1, 3.0/9164=1 Peak 1061 from cnoeabs.peaks (1.57, 1.15, 24.55 ppm; 2.65 A): 1 out of 14 assignments used, quality = 1.00: * HG LEU 36 + QD1 LEU 36 OK 100 100 - 100 - 2.1=100 HB3 LYS 58 - QD1 LEU 36 OK 44 98 - 45 - 3.6/10873=7, 1.8/8250=7...(15) HB2 ARG 66 - QD1 LEU 36 OK 32 88 - 36 - 3.4/8243=3, 3.9/1064=3...(13) HB2 LEU 55 - QD1 LEU 36 OK 21 61 - 34 - 3.1/8250=5, 1.8/1062=4...(11) HB3 LEU 109 - QD1 LEU 36 OK 18 99 - 18 - 1.8/1059=2, 3016/2.1=2...(4) HG13 ILE 77 - QD1 LEU 36 OK 14 100 - 14 - 1053/2.1=1, ~8512=1 HG LEU 109 - QD1 LEU 36 OK 13 75 - 17 - 3.0/1059=1, 1053/2.1=1 HB3 LYS 13 - QD1 LEU 36 OK 13 70 - 18 - 1.8/256=2, 267=2...(5) HG LEU 12 - QD1 LEU 36 OK 12 61 - 20 - 3.7/1058=3, 5.3/9142=2...(4) HB3 LEU 83 - QD1 LEU 36 OK 10 99 - 10 - 3.0/10873=2, 1053/2.1=1 QB ALA 62 - QD1 LEU 36 lone 9 99 - 10 - 8393/8250=1 HG3 ARG 44 - QD1 LEU 36 lone 9 100 - 9 - HG2 ARG 44 - QD1 LEU 36 lone 9 100 - 9 - HG13 ILE 67 - QD1 LEU 36 poor 7 73 - 10 - 2.1/8428=2 Peak 1062 from cnoeabs.peaks (0.79, 1.15, 24.55 ppm; 2.40 A): 1 out of 12 assignments used, quality = 1.00: * QD2 LEU 36 + QD1 LEU 36 OK 100 100 - 100 - 2.1=100 HB3 LEU 55 - QD1 LEU 36 OK 28 91 - 30 - 3.1/8250=4, 1.8/10871=3...(12) HG2 LYS 52 - QD1 LEU 36 OK 20 100 - 20 - 1535=2, 1.8/1546=2, 2.9/1557=2 QG2 ILE 23 - QD1 LEU 36 OK 16 98 - 17 - 2.1/1060=1, 621/3.1=1...(4) QG2 ILE 90 - QD1 LEU 36 OK 15 99 - 15 - 2.1/8253=2, 3.2/1058=1 QD1 ILE 67 - QD1 LEU 36 OK 14 99 - 14 - 8428=2 QG2 VAL 69 - QD1 LEU 36 OK 13 99 - 14 - 10473=1, 2.1/8253=1, 2.1/11219=1 QG2 ILE 28 - QD1 LEU 36 OK 13 99 - 13 - 3.2/9170=1, 2.1/10871=1 QD1 ILE 23 - QD1 LEU 36 OK 10 65 - 16 - 2.1/1060=1 QD1 ILE 11 - QD1 LEU 36 poor 10 87 - 11 - 3.2/8757=1 QD2 LEU 109 - QD1 LEU 36 poor 8 65 - 12 - QG1 VAL 29 - QD1 LEU 36 lone 2 61 - 3 - Peak 1063 from cnoeabs.peaks (1.15, 1.15, 24.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 36 + QD1 LEU 36 OK 100 100 - 100 Peak 1064 from cnoeabs.peaks (7.82, 1.15, 24.55 ppm; 4.07 A): 3 out of 5 assignments used, quality = 0.94: * H THR 37 + QD1 LEU 36 OK 78 100 - 78 - 3.6/1058=18, 6447/4.7=16...(18) H ARG 66 + QD1 LEU 36 OK 61 98 - 62 - 1056/2.1=11, 1040/3.1=9...(20) HE22 GLN 49 + QD1 LEU 36 OK 33 97 - 34 - 1056/2.1=6, 9377=5...(9) H ALA 47 - QD1 LEU 36 poor 9 59 - 15 - 1056/2.1=2, 1032/3.1=1...(5) HD22 ASN 71 - QD1 LEU 36 lone 6 79 - 8 - 1056/2.1=1 Peak 1065 from cnoeabs.peaks (7.82, 4.88, 59.08 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * H THR 37 + HA THR 37 OK 100 100 - 100 - 3.0=100 H ARG 66 - HA THR 37 OK 11 98 - 11 - 1075/3.2=4, 1040/9157=2...(6) HD22 ASN 71 - HA THR 37 lone 6 79 - 7 - 1075/3.2=1, 4.4/1067=1...(4) HE22 GLN 49 - HA THR 37 lone 4 97 - 4 - 1075/3.2=2 H ALA 47 - HA THR 37 lone 2 59 - 3 - Peak 1066 from cnoeabs.peaks (4.88, 4.88, 59.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 37 + HA THR 37 OK 100 100 - 100 Peak 1067 from cnoeabs.peaks (4.59, 4.88, 59.08 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: * HB THR 37 + HA THR 37 OK 100 100 - 100 - 3.0=100 HA ASN 71 - HA THR 37 OK 10 100 - 10 - 1077/3.2=2, 6461/3.6=2...(4) HA PHE 41 - HA THR 37 poor 10 90 - 11 - 1077/3.2=2, 6455/3.0=2...(6) HA ILE 11 - HA THR 37 poor 10 90 - 11 - 1077/3.2=3, 6455/3.0=2 HA THR 8 - HA THR 37 lone 3 100 - 3 - HA ASP 18 - HA THR 37 lone 1 61 - 2 - Peak 1068 from cnoeabs.peaks (1.00, 4.88, 59.08 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 37 + HA THR 37 OK 100 100 - 100 - 3.2=100 QG1 VAL 25 - HA THR 37 OK 32 90 - 36 - 6456/3.0=8, 1073/3.0=6...(15) QG2 THR 74 - HA THR 37 lone 6 68 - 9 - ~2339=3, 1073/3.0=2, ~9182=1 QG2 THR 33 - HA THR 37 lone 6 92 - 6 - 6462/3.6=2, 1073/3.0=1 HB3 GLN 50 - HA THR 37 lone 6 71 - 8 - 6462/3.6=2, 1073/3.0=1 Peak 1071 from cnoeabs.peaks (4.88, 4.59, 72.20 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 37 + HB THR 37 OK 100 100 - 100 - 3.0=100 Peak 1072 from cnoeabs.peaks (4.59, 4.59, 72.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 37 + HB THR 37 OK 100 100 - 100 Peak 1073 from cnoeabs.peaks (1.00, 4.59, 72.20 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 37 + HB THR 37 OK 100 100 - 100 - 2.1=100 QG1 VAL 25 - HB THR 37 OK 35 90 - 39 - 4.0/9172=6, 6456/3.9=6...(12) QG2 THR 74 - HB THR 37 poor 9 68 - 14 - 2.1/2339=6, 4.0/7040=2...(4) QG2 THR 33 - HB THR 37 lone 8 92 - 9 - 6462/4.3=1 HB3 GLN 50 - HB THR 37 lone 6 71 - 9 - 6462/4.3=2, ~9184=1 Peak 1074 from cnoeabs.peaks (8.28, 4.59, 72.20 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.86: * H SER 38 + HB THR 37 OK 86 100 - 86 - 4.3=62, 6460/3.0=31...(8) H THR 33 - HB THR 37 lone 5 65 - 7 - 1079/2.1=3, 4.0/1073=1, ~933=1 H ALA 93 - HB THR 37 lone 2 100 - 2 - 1079/2.1=1 Peak 1075 from cnoeabs.peaks (7.82, 1.00, 19.20 ppm; 3.46 A): 2 out of 5 assignments used, quality = 0.88: * H THR 37 + QG2 THR 37 OK 84 100 - 84 - 4.1=61, 3.0/1076=30...(8) H ARG 66 + QG2 THR 37 OK 27 98 - 28 - 3.0/9185=3, 3.9/8263=3...(11) HE22 GLN 49 - QG2 THR 37 lone 10 97 - 10 - 4.5/9188=1, 5.5/10427=1 HD22 ASN 71 - QG2 THR 37 lone 8 79 - 10 - ~6975=2, 4.4/1077=2...(4) H ALA 47 - QG2 THR 37 lone 4 59 - 6 - Peak 1076 from cnoeabs.peaks (4.88, 1.00, 19.20 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.95: * HA THR 37 + QG2 THR 37 OK 95 100 - 95 - 3.2=93, 6460/4.0=17...(7) Peak 1077 from cnoeabs.peaks (4.59, 1.00, 19.20 ppm; 3.13 A): 1 out of 6 assignments used, quality = 1.00: * HB THR 37 + QG2 THR 37 OK 100 100 - 100 - 2.1=100 HA ILE 11 - QG2 THR 37 OK 15 90 - 16 - 3.0/8756=3, 3.2/8257=2...(6) HA ASN 71 - QG2 THR 37 OK 12 100 - 12 - 9854=2, 1067/3.2=2, 6461/4.0=1 HA PHE 41 - QG2 THR 37 OK 11 90 - 12 - 3.0/9186=3, 1067/3.2=2...(5) HA THR 8 - QG2 THR 37 lone 4 100 - 4 - HA ASP 18 - QG2 THR 37 lone 1 61 - 2 - Peak 1078 from cnoeabs.peaks (1.00, 1.00, 19.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 37 + QG2 THR 37 OK 100 100 - 100 Peak 1079 from cnoeabs.peaks (8.28, 1.00, 19.20 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.99: * H SER 38 + QG2 THR 37 OK 99 100 - 99 - 4.0=96, 1074/2.1=35...(10) H THR 33 - QG2 THR 37 OK 12 65 - 17 - 3.6/8211=3, 3.6/9097=3...(8) H ALA 93 - QG2 THR 37 lone 4 100 - 4 - Peak 1080 from cnoeabs.peaks (8.28, 4.24, 57.30 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * H SER 38 + HA SER 38 OK 100 100 - 100 - 3.0=100 H THR 33 - HA SER 38 poor 7 65 - 11 - 3.0/8223=2, 3.9/9111=2...(5) H ALA 93 - HA SER 38 lone 4 100 - 4 - 1085/3.0=1, 1090/3.0=1 Peak 1081 from cnoeabs.peaks (4.24, 4.24, 57.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 38 + HA SER 38 OK 100 100 - 100 Peak 1082 from cnoeabs.peaks (3.49, 4.24, 57.30 ppm; 3.49 A): 1 out of 8 assignments used, quality = 1.00: * HB2 SER 38 + HA SER 38 OK 100 100 - 100 - 3.0=100 HA LEU 51 - HA SER 38 OK 25 93 - 27 - 2.9/1084=6, 6464/3.0=4...(9) HA GLN 49 - HA SER 38 lone 7 71 - 10 - 3.6/6581=5, 6470/3.6=1 HA ARG 66 - HA SER 38 lone 6 75 - 8 - 6464/3.0=2, ~6459=1 HA ALA 95 - HA SER 38 lone 4 97 - 4 - HA PRO 43 - HA SER 38 lone 4 82 - 5 - HB3 TRP 80 - HA SER 38 lone 4 96 - 4 - HA VAL 76 - HA SER 38 lone 2 73 - 3 - Peak 1083 from cnoeabs.peaks (3.70, 4.24, 57.30 ppm; 3.45 A): 1 out of 10 assignments used, quality = 1.00: * HB3 SER 38 + HA SER 38 OK 100 100 - 100 - 3.0=100 HA GLN 50 - HA SER 38 OK 32 100 - 32 - 3.0/6581=5, 6471/3.6=5...(12) HB3 PHE 79 - HA SER 38 OK 11 70 - 16 - 2.4/1084=3, ~1094=2...(7) HA LEU 55 - HA SER 38 lone 6 100 - 6 - 6465/3.0=1 HD2 PRO 35 - HA SER 38 lone 5 100 - 5 - 6471/3.6=1 HA LEU 83 - HA SER 38 lone 4 97 - 4 - HA GLN 96 - HA SER 38 lone 3 100 - 3 - HA GLU 63 - HA SER 38 lone 2 82 - 3 - HA2 GLY 97 - HA SER 38 lone 1 68 - 2 - HB2 SER 34 - HA SER 38 lone 1 59 - 2 - Peak 1084 from cnoeabs.peaks (7.71, 4.24, 57.30 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.99: * H TYR 39 + HA SER 38 OK 99 100 - 99 - 3.6=99 H LEU 51 - HA SER 38 OK 32 96 - 33 - 1094/3.0=6, 1089/3.0=6...(10) QD PHE 79 - HA SER 38 OK 15 85 - 17 - 1094/3.0=4, 1089/3.0=3...(6) H VAL 69 - HA SER 38 lone 4 81 - 4 - 1089/3.0=1 HE3 TRP 16 - HA SER 38 lone 2 75 - 3 - Peak 1085 from cnoeabs.peaks (8.28, 3.49, 63.43 ppm; 3.37 A): 1 out of 6 assignments used, quality = 0.86: * H SER 38 + HB2 SER 38 OK 86 100 - 87 - 3.9=64, 1090/1.8=33...(8) H THR 33 - HB2 SER 38 lone 3 65 - 5 - 1080/3.0=1, 1090/1.8=1 H ALA 93 - HB2 SER 38 lone 3 100 - 3 - 1090/1.8=1 H SER 38 - HA PRO 43 lone 2 55 - 4 - 6464=1 H ALA 93 - HA PRO 43 lone 0 55 - 0 - H THR 33 - HA PRO 43 lone 0 29 - 1 - Peak 1086 from cnoeabs.peaks (4.24, 3.49, 63.43 ppm; 3.24 A): 1 out of 20 assignments used, quality = 1.00: * HA SER 38 + HB2 SER 38 OK 100 100 - 100 - 3.0=100 HA ALA 24 - HB2 SER 38 OK 11 98 - 11 - 6469/4.6=3, 1091/1.8=2 HA ALA 47 - HA PRO 43 poor 10 52 - 19 - ~8313=8, ~9290=6...(4) HA ALA 47 - HB2 SER 38 lone 5 98 - 5 - 1091/1.8=1 HB THR 74 - HB2 SER 38 lone 5 98 - 5 - 6463/3.9=1, 1091/1.8=1 HA VAL 29 - HB2 SER 38 lone 4 100 - 4 - HA ILE 28 - HB2 SER 38 lone 4 98 - 4 - HB THR 74 - HA PRO 43 lone 4 51 - 7 - 2341/3.6=1, 8499/3.8=1 HA VAL 102 - HB2 SER 38 lone 3 100 - 3 - HA LEU 109 - HB2 SER 38 lone 3 92 - 3 - HA SER 38 - HA PRO 43 lone 3 55 - 4 - 1082=1 HA HIS 59 - HB2 SER 38 lone 2 75 - 2 - HA3 GLY 106 - HB2 SER 38 lone 1 100 - 1 - HA LEU 109 - HA PRO 43 lone 1 46 - 2 - HA ILE 28 - HA PRO 43 lone 1 52 - 1 - HA VAL 102 - HA PRO 43 lone 0 55 - 1 - HA VAL 29 - HA PRO 43 lone 0 55 - 1 - HA ALA 24 - HA PRO 43 lone 0 51 - 1 - HA HIS 59 - HA PRO 43 lone 0 35 - 1 - HA3 GLY 106 - HA PRO 43 lone 0 54 - 0 - Peak 1087 from cnoeabs.peaks (3.49, 3.49, 63.43 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 38 + HB2 SER 38 OK 100 100 - 100 HA PRO 43 - HA PRO 43 OK 39 39 - 100 Peak 1088 from cnoeabs.peaks (3.70, 3.49, 63.43 ppm; 2.40 A): 1 out of 20 assignments used, quality = 1.00: * HB3 SER 38 + HB2 SER 38 OK 100 100 - 100 - 1.8=100 HA GLN 50 - HB2 SER 38 OK 11 100 - 11 - 1083/3.0=2, 3.6/1089=2...(4) HB3 PHE 79 - HB2 SER 38 lone 6 70 - 8 - 2.4/1089=2, ~1094=1 HA LEU 55 - HB2 SER 38 lone 3 100 - 3 - HA LEU 83 - HA PRO 43 lone 2 51 - 5 - 10536/2.3=1 HB3 PHE 79 - HA PRO 43 lone 2 32 - 6 - HD2 PRO 35 - HB2 SER 38 lone 2 100 - 2 - HA GLN 96 - HB2 SER 38 lone 2 100 - 2 - HB3 SER 38 - HA PRO 43 lone 2 55 - 3 - HA LEU 83 - HB2 SER 38 lone 1 97 - 2 - HA GLN 50 - HA PRO 43 lone 1 55 - 2 - HA GLU 63 - HB2 SER 38 lone 1 82 - 1 - HA2 GLY 97 - HB2 SER 38 lone 1 68 - 1 - HA LEU 55 - HA PRO 43 lone 1 54 - 1 - HD2 PRO 35 - HA PRO 43 lone 0 55 - 1 - HB2 SER 34 - HB2 SER 38 lone 0 59 - 0 - HA GLN 96 - HA PRO 43 lone 0 55 - 0 - HA GLU 63 - HA PRO 43 lone 0 39 - 0 - HA2 GLY 97 - HA PRO 43 lone 0 31 - 0 - HB2 SER 34 - HA PRO 43 lone 0 26 - 0 - Peak 1089 from cnoeabs.peaks (7.71, 3.49, 63.43 ppm; 3.48 A): 3 out of 10 assignments used, quality = 0.83: * H TYR 39 + HB2 SER 38 OK 70 100 - 70 - 4.6=44, 1094/1.8=23...(4) H LEU 51 + HB2 SER 38 OK 29 96 - 31 - 1094/1.8=8, 1084/3.0=5...(10) QD PHE 79 + HB2 SER 38 OK 17 85 - 19 - 1094/1.8=5, 1084/3.0=3...(7) QD PHE 79 - HA PRO 43 poor 7 41 - 16 - 2.4/2501=2, 2.4/2510=2...(8) H VAL 69 - HB2 SER 38 lone 5 81 - 6 - 1094/1.8=1 HE3 TRP 16 - HB2 SER 38 lone 3 75 - 4 - H VAL 69 - HA PRO 43 lone 3 38 - 7 - 6924/3.6=4, 6930/3.6=1 H TYR 39 - HA PRO 43 lone 2 55 - 3 - H LEU 51 - HA PRO 43 lone 1 49 - 3 - HE3 TRP 16 - HA PRO 43 lone 1 35 - 2 - Peak 1090 from cnoeabs.peaks (8.28, 3.70, 63.43 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.87: * H SER 38 + HB3 SER 38 OK 87 100 - 87 - 3.9=64, 1085/1.8=32...(7) H THR 33 - HB3 SER 38 lone 3 65 - 5 - 1080/3.0=1, 1085/1.8=1 H ALA 93 - HB3 SER 38 lone 3 100 - 3 - 1085/1.8=1 Peak 1091 from cnoeabs.peaks (4.24, 3.70, 63.43 ppm; 3.00 A): 1 out of 10 assignments used, quality = 0.98: * HA SER 38 + HB3 SER 38 OK 98 100 - 98 - 3.0=97, 3.0/1090=19...(5) HA ALA 24 - HB3 SER 38 lone 8 98 - 9 - 6469/4.6=3, 1086/1.8=2 HA ALA 47 - HB3 SER 38 lone 4 98 - 4 - HB THR 74 - HB3 SER 38 lone 3 98 - 3 - HA VAL 29 - HB3 SER 38 lone 3 100 - 3 - HA ILE 28 - HB3 SER 38 lone 3 98 - 3 - HA VAL 102 - HB3 SER 38 lone 3 100 - 2 - HA LEU 109 - HB3 SER 38 lone 2 92 - 2 - HA HIS 59 - HB3 SER 38 lone 1 75 - 2 - HA3 GLY 106 - HB3 SER 38 lone 1 100 - 1 - Peak 1092 from cnoeabs.peaks (3.49, 3.70, 63.43 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: * HB2 SER 38 + HB3 SER 38 OK 100 100 - 100 - 1.8=100 HA LEU 51 - HB3 SER 38 OK 12 93 - 13 - 2.9/1094=3, 1082/3.0=2...(5) HA ARG 66 - HB3 SER 38 lone 3 75 - 4 - HA GLN 49 - HB3 SER 38 lone 3 71 - 4 - 3.6/6589=1 HA PRO 43 - HB3 SER 38 lone 2 82 - 2 - HA ALA 95 - HB3 SER 38 lone 2 97 - 2 - HB3 TRP 80 - HB3 SER 38 lone 2 96 - 2 - HA VAL 76 - HB3 SER 38 lone 1 73 - 1 - Peak 1093 from cnoeabs.peaks (3.70, 3.70, 63.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 38 + HB3 SER 38 OK 100 100 - 100 Peak 1094 from cnoeabs.peaks (7.71, 3.70, 63.43 ppm; 3.31 A): 3 out of 5 assignments used, quality = 0.77: * H TYR 39 + HB3 SER 38 OK 65 100 - 65 - 4.6=38, 3.6/1091=18...(5) H LEU 51 + HB3 SER 38 OK 23 96 - 24 - 1089/1.8=7, 1084/3.0=5...(8) QD PHE 79 + HB3 SER 38 OK 14 85 - 17 - 1089/1.8=4, 1084/3.0=2...(6) H VAL 69 - HB3 SER 38 lone 3 81 - 4 - 1089/1.8=1 HE3 TRP 16 - HB3 SER 38 lone 2 75 - 3 - Peak 1095 from cnoeabs.peaks (7.71, 4.52, 58.40 ppm; 4.52 A): 1 out of 10 assignments used, quality = 1.00: * H TYR 39 + HA TYR 39 OK 100 100 - 100 - 3.0=100 H LEU 51 - HA TYR 39 OK 23 96 - 24 - 1102/3.0=6, 6479/3.6=4...(6) H VAL 69 - HA TYR 39 OK 17 81 - 21 - 6920=3, 6479/3.6=2...(8) QD PHE 79 - HA TYR 39 OK 11 85 - 13 - 1102/3.0=2, 6479/3.6=2...(5) HE3 TRP 16 - HA TYR 39 lone 4 75 - 5 - H TYR 39 - HA SER 4 lone 2 42 - 4 - H VAL 69 - HA SER 4 lone 1 29 - 4 - H LEU 51 - HA SER 4 lone 1 37 - 1 - QD PHE 79 - HA SER 4 lone 0 31 - 1 - HE3 TRP 16 - HA SER 4 lone 0 26 - 1 - Peak 1096 from cnoeabs.peaks (4.52, 4.52, 58.40 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HA TYR 39 + HA TYR 39 OK 100 100 - 100 HA SER 4 - HA SER 4 OK 24 24 - 100 Peak 1097 from cnoeabs.peaks (2.03, 4.52, 58.40 ppm; 3.89 A): 1 out of 12 assignments used, quality = 1.00: * HB2 TYR 39 + HA TYR 39 OK 100 100 - 100 - 3.0=100 HG3 GLN 50 - HA TYR 39 OK 35 99 - 35 - 6473/3.0=7, 5549/3.7=5...(14) QE MET 92 - HA TYR 39 OK 16 100 - 16 - 11027/3.0=8, 6473/3.0=3...(4) HG2 PRO 35 - HA TYR 39 lone 8 79 - 9 - 6481/3.6=3, 6473/3.0=1...(4) HB2 GLN 49 - HA TYR 39 lone 7 84 - 9 - 6473/3.0=2 HG2 GLN 27 - HA TYR 39 lone 1 61 - 2 - HB2 TYR 39 - HA SER 4 lone 1 42 - 3 - HG3 GLN 50 - HA SER 4 lone 0 41 - 1 - QE MET 92 - HA SER 4 lone 0 42 - 1 - HB2 GLN 49 - HA SER 4 lone 0 30 - 1 - HG2 PRO 35 - HA SER 4 lone 0 28 - 1 - HG2 GLN 27 - HA SER 4 lone 0 20 - 1 - Peak 1098 from cnoeabs.peaks (2.51, 4.52, 58.40 ppm; 4.47 A): 1 out of 10 assignments used, quality = 1.00: * HB3 TYR 39 + HA TYR 39 OK 100 100 - 100 - 3.0=100 HB2 ASP 53 - HA TYR 39 OK 26 79 - 33 - 1113/3.7=6, ~10437=6...(10) HE3 LYS 13 - HA TYR 39 OK 15 85 - 17 - 8807/9199=6, 6482/3.6=2...(5) HG3 GLN 86 - HA TYR 39 OK 14 100 - 14 - 1105/3.0=3, 6474/3.0=2...(5) HG3 GLN 81 - HA TYR 39 OK 12 98 - 12 - 1105/3.0=2, 6474/3.0=2...(5) HB3 TYR 39 - HA SER 4 lone 2 42 - 4 - HG3 GLN 81 - HA SER 4 lone 1 39 - 3 - HG3 GLN 86 - HA SER 4 lone 1 42 - 2 - HE3 LYS 13 - HA SER 4 lone 0 31 - 1 - HB2 ASP 53 - HA SER 4 lone 0 28 - 1 - Peak 1099 from cnoeabs.peaks (6.60, 4.52, 58.40 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 39 + HA TYR 39 OK 100 100 - 100 - 3.7=100 QD TYR 39 - HA SER 4 lone 2 42 - 4 - Peak 1100 from cnoeabs.peaks (6.35, 4.52, 58.40 ppm; 5.27 A): 2 out of 4 assignments used, quality = 0.90: * QE TYR 39 + HA TYR 39 OK 86 100 - 86 - 5.7=81, 10747/9199=13...(4) HE21 GLN 50 + HA TYR 39 OK 28 88 - 31 - 3.5/1097=9, 5552/3.7=7...(7) QE TYR 39 - HA SER 4 lone 2 42 - 4 - 2.2/10740=1 HE21 GLN 50 - HA SER 4 lone 1 33 - 2 - Peak 1101 from cnoeabs.peaks (9.07, 4.52, 58.40 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.89: * H PHE 40 + HA TYR 39 OK 89 100 - 89 - 3.6=80, 6483/3.7=15...(9) H PHE 40 - HA SER 4 lone 1 42 - 2 - Peak 1102 from cnoeabs.peaks (7.71, 2.03, 39.77 ppm; 4.94 A): 1 out of 5 assignments used, quality = 1.00: * H TYR 39 + HB2 TYR 39 OK 100 100 - 100 - 4.0=100 H LEU 51 - HB2 TYR 39 OK 32 96 - 34 - 1095/3.0=5, 1109/1.8=5...(9) H VAL 69 - HB2 TYR 39 OK 13 81 - 16 - 1095/3.0=4, 3.6/1103=3...(5) QD PHE 79 - HB2 TYR 39 OK 11 85 - 13 - 1095/3.0=3, 1109/1.8=2...(4) HE3 TRP 16 - HB2 TYR 39 lone 4 75 - 6 - Peak 1103 from cnoeabs.peaks (4.52, 2.03, 39.77 ppm; 4.74 A): 1 out of 11 assignments used, quality = 1.00: * HA TYR 39 + HB2 TYR 39 OK 100 100 - 100 - 3.0=100 HA ASN 68 - HB2 TYR 39 OK 17 96 - 17 - 6472/4.0=4, 1110/1.8=3...(6) HA ALA 45 - HB2 TYR 39 OK 15 98 - 15 - 2.1/9271=5, 10740/2.5=3...(6) HA TRP 60 - HB2 TYR 39 OK 12 97 - 13 - 3.6/9203=6, 1110/1.8=2...(4) HA ASP 65 - HB2 TYR 39 lone 9 88 - 10 - 6480/4.6=3, 6472/4.0=1...(4) HA GLN 19 - HB2 TYR 39 lone 6 81 - 7 - 5.1/9203=3 HA GLN 89 - HB2 TYR 39 lone 5 91 - 6 - 10740/2.5=1 HA LYS 88 - HB2 TYR 39 lone 5 84 - 6 - 6480/4.6=1 HA PRO 100 - HB2 TYR 39 lone 4 87 - 4 - HA ASP 18 - HB2 TYR 39 lone 3 77 - 4 - HA SER 4 - HB2 TYR 39 lone 3 71 - 4 - Peak 1104 from cnoeabs.peaks (2.03, 2.03, 39.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 39 + HB2 TYR 39 OK 100 100 - 100 Peak 1105 from cnoeabs.peaks (2.51, 2.03, 39.77 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * HB3 TYR 39 + HB2 TYR 39 OK 100 100 - 100 - 1.8=100 HB2 ASP 53 - HB2 TYR 39 OK 22 79 - 28 - 1.8/10437=6, 1113/2.5=5...(10) HG3 GLN 86 - HB2 TYR 39 lone 10 100 - 10 - 1098/3.0=2, 5550/2.5=2...(5) HG3 GLN 81 - HB2 TYR 39 lone 8 98 - 8 - 1098/3.0=2, 5550/2.5=1...(5) HE3 LYS 13 - HB2 TYR 39 lone 7 85 - 9 - 1098/3.0=2, 5550/2.5=2 Peak 1106 from cnoeabs.peaks (6.60, 2.03, 39.77 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + HB2 TYR 39 OK 100 100 - 100 - 2.5=100 Peak 1108 from cnoeabs.peaks (9.07, 2.03, 39.77 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + HB2 TYR 39 OK 100 100 - 100 - 4.6=100 Peak 1109 from cnoeabs.peaks (7.71, 2.51, 39.77 ppm; 4.98 A): 1 out of 10 assignments used, quality = 1.00: * H TYR 39 + HB3 TYR 39 OK 100 100 - 100 - 4.0=100 H LEU 51 - HB3 TYR 39 OK 26 96 - 28 - 1102/1.8=8, 1095/3.0=5...(6) H TYR 39 - HB2 ASP 53 OK 22 78 - 28 - 4.5/1113=6, 3.0/1098=6...(7) H LEU 51 - HB2 ASP 53 OK 14 71 - 20 - 6658/4.0=10, 3.6/1399=9 H VAL 69 - HB3 TYR 39 OK 13 81 - 16 - 1095/3.0=4, 1102/1.8=3...(5) QD PHE 79 - HB3 TYR 39 OK 11 85 - 13 - 1102/1.8=3, 1095/3.0=3...(4) HE3 TRP 16 - HB3 TYR 39 lone 5 75 - 6 - 1102/1.8=1, 1095/3.0=1 H VAL 69 - HB2 ASP 53 lone 4 56 - 7 - 6658/4.0=5 QD PHE 79 - HB2 ASP 53 lone 4 60 - 6 - 6658/4.0=2 HE3 TRP 16 - HB2 ASP 53 lone 2 52 - 4 - 6658/4.0=2 Peak 1110 from cnoeabs.peaks (4.52, 2.51, 39.77 ppm; 5.35 A): 1 out of 22 assignments used, quality = 1.00: * HA TYR 39 + HB3 TYR 39 OK 100 100 - 100 - 3.0=100 HA TYR 39 - HB2 ASP 53 OK 34 78 - 44 - ~10437=8, 3.7/1113=8...(10) HA ASN 68 - HB3 TYR 39 OK 21 96 - 22 - 6472/4.0=4, 1103/1.8=4...(7) HA ALA 45 - HB3 TYR 39 OK 18 98 - 18 - ~9271=5, 1103/1.8=4...(6) HA TRP 60 - HB3 TYR 39 OK 13 97 - 13 - 1103/1.8=3, 3.6/9204=3...(4) HA ASP 65 - HB3 TYR 39 OK 11 88 - 13 - 6480/4.6=4, 1103/1.8=2...(4) HA ASP 18 - HB2 ASP 53 poor 8 53 - 15 - ~1609=3, ~6672=3...(6) HA GLN 89 - HB3 TYR 39 lone 7 91 - 8 - 1103/1.8=1, 10740/2.5=1 HA GLN 19 - HB3 TYR 39 lone 7 81 - 9 - 5.1/9204=2, 1103/1.8=2 HA LYS 88 - HB3 TYR 39 lone 7 84 - 8 - 6480/4.6=2, 1103/1.8=1...(4) HA PRO 100 - HB3 TYR 39 lone 5 87 - 6 - 10740/2.5=1 HA SER 4 - HB3 TYR 39 lone 4 71 - 6 - 10740/2.5=1 HA ASP 65 - HB2 ASP 53 lone 4 63 - 7 - 490/4.0=2 HA ASP 18 - HB3 TYR 39 lone 4 77 - 5 - HA PRO 100 - HB2 ASP 53 lone 4 62 - 6 - 10173/4.5=3 HA GLN 19 - HB2 ASP 53 lone 4 56 - 6 - 8856/4.5=1, 5.1/9204=1 HA ALA 45 - HB2 ASP 53 lone 3 74 - 4 - ~9270=1 HA ASN 68 - HB2 ASP 53 lone 2 72 - 3 - HA TRP 60 - HB2 ASP 53 lone 2 73 - 3 - HA GLN 89 - HB2 ASP 53 lone 2 65 - 3 - HA LYS 88 - HB2 ASP 53 lone 1 59 - 2 - HA SER 4 - HB2 ASP 53 lone 1 49 - 2 - Peak 1111 from cnoeabs.peaks (2.03, 2.51, 39.77 ppm; 3.98 A): 1 out of 12 assignments used, quality = 1.00: * HB2 TYR 39 + HB3 TYR 39 OK 100 100 - 100 - 1.8=100 HG3 GLN 50 - HB3 TYR 39 OK 32 99 - 33 - 1097/3.0=6, 5549/2.5=6...(10) QE MET 92 - HB3 TYR 39 OK 23 100 - 23 - 11027=13, 5549/2.5=3...(5) HB2 TYR 39 - HB2 ASP 53 OK 23 78 - 29 - 1105=7, 2.5/1113=6...(9) QE MET 92 - HB2 ASP 53 OK 13 78 - 16 - 11027=12, 11019/4.5=3 HG2 PRO 35 - HB3 TYR 39 lone 8 79 - 10 - 6481/4.6=2, 1097/3.0=1...(4) HB2 GLN 49 - HB3 TYR 39 lone 8 84 - 9 - 6473/4.0=1, 1097/3.0=1...(4) HB2 GLN 49 - HB2 ASP 53 poor 7 59 - 11 - 9370/1.8=4, ~9372=3, ~1611=2 HG3 GLN 50 - HB2 ASP 53 lone 7 76 - 9 - 3.9/1399=5, ~1805=1 HG2 PRO 35 - HB2 ASP 53 lone 3 55 - 5 - ~1608=2 HG2 GLN 27 - HB3 TYR 39 lone 1 61 - 2 - HG2 GLN 27 - HB2 ASP 53 lone 0 41 - 1 - Peak 1112 from cnoeabs.peaks (2.51, 2.51, 39.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 39 + HB3 TYR 39 OK 100 100 - 100 HB2 ASP 53 + HB2 ASP 53 OK 55 55 - 100 Peak 1113 from cnoeabs.peaks (6.60, 2.51, 39.77 ppm; 4.93 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 39 + HB3 TYR 39 OK 100 100 - 100 - 2.5=100 QD TYR 39 - HB2 ASP 53 OK 31 78 - 40 - 5550=8, ~10437=8...(11) Peak 1116 from cnoeabs.peaks (9.07, 5.03, 56.49 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + HA PHE 40 OK 100 100 - 100 - 3.0=100 Peak 1117 from cnoeabs.peaks (5.03, 5.03, 56.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 40 + HA PHE 40 OK 100 100 - 100 Peak 1118 from cnoeabs.peaks (2.66, 5.03, 56.49 ppm; 4.13 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PHE 40 + HA PHE 40 OK 100 100 - 100 - 3.0=100 HB3 PHE 10 + HA PHE 40 OK 46 100 - 46 - 2.5/10284=7, 3.0/8045=7...(14) HB3 ASP 65 - HA PHE 40 OK 34 99 - 35 - 1125=6, 1124/3.0=5...(11) HB2 ASP 82 - HA PHE 40 OK 21 96 - 22 - 1125=4, 1134/3.0=4...(10) HG3 GLN 72 - HA PHE 40 lone 8 79 - 9 - 5556/3.7=2, 1134/3.0=1 HE2 LYS 84 - HA PHE 40 lone 5 71 - 7 - HB3 GLN 81 - HA PHE 40 lone 3 71 - 5 - HB2 ASN 87 - HA PHE 40 lone 3 79 - 4 - Peak 1119 from cnoeabs.peaks (3.40, 5.03, 56.49 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 40 + HA PHE 40 OK 100 100 - 100 - 3.0=100 HA ILE 77 - HA PHE 40 OK 32 100 - 32 - 5557/3.7=7, 6487/3.0=6...(9) HB3 TRP 48 - HA PHE 40 OK 19 100 - 19 - 5557/3.7=4, 6487/3.0=3...(6) Peak 1120 from cnoeabs.peaks (7.13, 5.03, 56.49 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: * QD PHE 40 + HA PHE 40 OK 100 100 - 100 - 3.7=100 HZ PHE 40 - HA PHE 40 OK 19 61 - 31 - 7.2=15, 6488/3.0=7...(5) H LYS 98 - HA PHE 40 lone 8 92 - 9 - 6488/3.0=2, 1136/3.0=2...(4) HD2 HIS 59 - HA PHE 40 lone 7 100 - 6 - 6488/3.0=2, 1136/3.0=2...(4) HD1 TRP 16 - HA PHE 40 lone 3 82 - 3 - Peak 1123 from cnoeabs.peaks (9.31, 5.03, 56.49 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.95: * H PHE 41 + HA PHE 40 OK 95 100 - 95 - 3.6=92, 6496/3.0=14...(7) H TRP 42 - HA PHE 40 OK 31 100 - 31 - 4.6/6494=11, 6491/3.0=4...(10) H LEU 36 - HA PHE 40 OK 21 75 - 28 - 6432=3, 4.0/9155=3...(13) H ALA 62 - HA PHE 40 lone 6 73 - 8 - 9653/3.0=2, ~8390=1...(4) Peak 1124 from cnoeabs.peaks (9.07, 2.66, 41.01 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 40 + HB2 PHE 40 OK 100 100 - 100 - 4.1=100 H PHE 40 - HB3 ASP 65 OK 31 89 - 36 - 6486=7, 3.0/1118=6...(7) H PHE 40 - HB2 ASP 82 OK 17 88 - 19 - 6486=4, 3.0/1118=4...(5) Peak 1125 from cnoeabs.peaks (5.03, 2.66, 41.01 ppm; 4.36 A): 1 out of 12 assignments used, quality = 1.00: * HA PHE 40 + HB2 PHE 40 OK 100 100 - 100 - 3.0=100 HA PHE 40 - HB3 ASP 65 OK 33 89 - 38 - 1118=8, 3.0/1124=6...(11) HA PRO 35 - HB2 PHE 40 OK 27 94 - 28 - 1133/1.8=6, 5555/2.5=5...(10) HA LEU 17 - HB2 PHE 40 OK 22 85 - 26 - 1133/1.8=5, 6494/4.5=4...(11) HA GLN 27 - HB2 PHE 40 OK 22 100 - 22 - 1133/1.8=4, 5555/2.5=4...(8) HA PHE 40 - HB2 ASP 82 OK 22 88 - 25 - 1118=5, 3.0/1134=4...(10) HA GLN 27 - HB3 ASP 65 lone 5 89 - 6 - HA LEU 17 - HB3 ASP 65 lone 4 70 - 6 - 8854/3.0=2 HA PRO 35 - HB3 ASP 65 lone 4 79 - 5 - HA GLN 27 - HB2 ASP 82 lone 2 88 - 2 - HA PRO 35 - HB2 ASP 82 lone 2 78 - 3 - HA LEU 17 - HB2 ASP 82 lone 2 69 - 2 - Peak 1126 from cnoeabs.peaks (2.66, 2.66, 41.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 40 + HB2 PHE 40 OK 100 100 - 100 HB3 ASP 65 + HB3 ASP 65 OK 86 86 - 100 HB2 ASP 82 + HB2 ASP 82 OK 80 80 - 100 Peak 1127 from cnoeabs.peaks (3.40, 2.66, 41.01 ppm; 3.80 A): 1 out of 9 assignments used, quality = 1.00: * HB3 PHE 40 + HB2 PHE 40 OK 100 100 - 100 - 1.8=100 HA ILE 77 - HB2 PHE 40 OK 36 100 - 36 - 5557/2.5=7, 1119/3.0=5...(12) HB3 PHE 40 - HB3 ASP 65 OK 29 89 - 33 - 1134=8, 2.5/5556=5...(11) HB3 TRP 48 - HB2 PHE 40 OK 21 100 - 21 - 5557/2.5=4, ~8621=4...(8) HB3 PHE 40 - HB2 ASP 82 OK 21 88 - 24 - 1134=5, 2.5/5556=3...(10) HA ILE 77 - HB2 ASP 82 lone 8 88 - 9 - 3.6/10375=2, 3.9/10404=1...(4) HA ILE 77 - HB3 ASP 65 lone 4 89 - 4 - HB3 TRP 48 - HB2 ASP 82 lone 3 87 - 3 - HB3 TRP 48 - HB3 ASP 65 lone 2 88 - 2 - Peak 1128 from cnoeabs.peaks (7.13, 2.66, 41.01 ppm; 3.74 A): 1 out of 15 assignments used, quality = 1.00: * QD PHE 40 + HB2 PHE 40 OK 100 100 - 100 - 2.5=100 QD PHE 40 - HB3 ASP 65 OK 27 89 - 31 - 5556=6, 2.5/1134=5...(10) HZ PHE 40 - HB2 PHE 40 OK 25 61 - 42 - 5.8=27, 1136/1.8=6...(6) QD PHE 40 - HB2 ASP 82 OK 18 88 - 21 - 5556=4, 2.5/1134=3...(10) H LYS 98 - HB2 PHE 40 OK 13 92 - 14 - 1136/1.8=3, ~2686=2...(6) HD2 HIS 59 - HB2 PHE 40 lone 8 100 - 7 - 1136/1.8=2, 1120/3.0=1 HZ PHE 40 - HB3 ASP 65 lone 5 49 - 10 - 3.8/5556=3, 5.8/1134=2 HD1 TRP 16 - HB2 PHE 40 lone 4 82 - 4 - HZ PHE 40 - HB2 ASP 82 lone 3 48 - 6 - 3.8/5556=2, 5.8/1134=1 HD1 TRP 16 - HB2 ASP 82 lone 3 66 - 4 - 4.6/10371=2 H LYS 98 - HB3 ASP 65 lone 2 77 - 3 - H LYS 98 - HB2 ASP 82 lone 1 76 - 2 - HD2 HIS 59 - HB3 ASP 65 lone 1 88 - 1 - HD2 HIS 59 - HB2 ASP 82 lone 1 87 - 1 - HD1 TRP 16 - HB3 ASP 65 lone 1 67 - 1 - Peak 1131 from cnoeabs.peaks (9.31, 2.66, 41.01 ppm; 5.18 A): 1 out of 12 assignments used, quality = 1.00: * H PHE 41 + HB2 PHE 40 OK 100 100 - 100 - 4.5=100 H ALA 62 - HB3 ASP 65 OK 43 59 - 73 - 2.9/8390=22, ~9652=17...(10) H TRP 42 - HB2 PHE 40 OK 37 100 - 37 - 1139/1.8=10, 1123/3.0=9...(6) H PHE 41 - HB3 ASP 65 OK 29 89 - 33 - 6495=7, 3.6/1118=6...(7) H LEU 36 - HB2 PHE 40 OK 28 75 - 37 - 3.0/10371=9, 1123/3.0=6...(9) H ALA 62 - HB2 PHE 40 OK 23 73 - 31 - 2.9/8390=7, 9653=6...(8) H PHE 41 - HB2 ASP 82 OK 17 88 - 19 - 6495=4, 3.6/1118=4...(5) H TRP 42 - HB3 ASP 65 OK 11 87 - 12 - 4.6/6495=4, 4.6/2016=2 H LEU 36 - HB3 ASP 65 poor 8 61 - 13 - 6445/4.6=4, 3.0/10371=1 H TRP 42 - HB2 ASP 82 lone 6 86 - 7 - 4.6/6495=2 H LEU 36 - HB2 ASP 82 lone 4 60 - 7 - 3.0/10371=2, ~10370=1 H ALA 62 - HB2 ASP 82 lone 4 58 - 7 - 2.9/8390=2, 9653=1 Peak 1132 from cnoeabs.peaks (9.07, 3.40, 41.01 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + HB3 PHE 40 OK 100 100 - 100 - 4.1=100 Peak 1133 from cnoeabs.peaks (5.03, 3.40, 41.01 ppm; 4.36 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 40 + HB3 PHE 40 OK 100 100 - 100 - 3.0=100 HA PRO 35 - HB3 PHE 40 OK 24 94 - 25 - 5555/2.5=5, 1125/1.8=4...(9) HA LEU 17 - HB3 PHE 40 OK 20 85 - 23 - 6494/4.5=4, 5555/2.5=4...(9) HA GLN 27 - HB3 PHE 40 OK 18 100 - 18 - 5555/2.5=4, 1125/1.8=4...(6) Peak 1134 from cnoeabs.peaks (2.66, 3.40, 41.01 ppm; 3.74 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PHE 40 + HB3 PHE 40 OK 100 100 - 100 - 1.8=100 HB3 PHE 10 - HB3 PHE 40 OK 36 100 - 37 - 1118/3.0=5, 5556/2.5=5...(16) HB3 ASP 65 - HB3 PHE 40 OK 31 99 - 32 - 1127=6, 5556/2.5=5...(11) HB2 ASP 82 - HB3 PHE 40 OK 22 96 - 22 - 1127=4, 5556/2.5=3...(10) HG3 GLN 72 - HB3 PHE 40 lone 7 79 - 8 - 5556/2.5=2, 2319/4.4=1 HE2 LYS 84 - HB3 PHE 40 lone 5 71 - 6 - HB2 ASN 87 - HB3 PHE 40 lone 3 79 - 4 - HB3 GLN 81 - HB3 PHE 40 lone 2 71 - 3 - Peak 1135 from cnoeabs.peaks (3.40, 3.40, 41.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 40 + HB3 PHE 40 OK 100 100 - 100 Peak 1136 from cnoeabs.peaks (7.13, 3.40, 41.01 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: * QD PHE 40 + HB3 PHE 40 OK 100 100 - 100 - 2.5=100 HZ PHE 40 - HB3 PHE 40 OK 26 61 - 43 - 5.8=30, 6488/4.1=5...(6) H LYS 98 - HB3 PHE 40 OK 12 92 - 13 - ~2686=3, 1128/1.8=2...(6) HD2 HIS 59 - HB3 PHE 40 lone 8 100 - 7 - 1120/3.0=1, 1128/1.8=1 HD1 TRP 16 - HB3 PHE 40 lone 3 82 - 4 - Peak 1139 from cnoeabs.peaks (9.31, 3.40, 41.01 ppm; 5.34 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 41 + HB3 PHE 40 OK 100 100 - 100 - 4.5=100 H TRP 42 + HB3 PHE 40 OK 49 100 - 49 - 4.6/6496=23, 1123/3.0=10...(7) H LEU 36 - HB3 PHE 40 OK 26 75 - 34 - ~10371=9, 1123/3.0=7...(6) H ALA 62 - HB3 PHE 40 OK 16 73 - 22 - 9653/1.8=5, ~8390=5...(6) Peak 1140 from cnoeabs.peaks (9.31, 4.61, 58.38 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 41 + HA PHE 41 OK 100 100 - 100 - 3.0=100 H TRP 42 + HA PHE 41 OK 87 100 - 87 - 3.6=84, 1155/3.0=8...(6) H ALA 62 - HA PHE 41 poor 7 73 - 10 - 9642/3.7=2, 10405/5.6=2 H LEU 36 - HA PHE 41 lone 7 75 - 9 - 6509=3, ~1017=1, 4.6/6455=1 Peak 1141 from cnoeabs.peaks (4.61, 4.61, 58.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 41 + HA PHE 41 OK 100 100 - 100 Peak 1142 from cnoeabs.peaks (2.38, 4.61, 58.38 ppm; 5.11 A): 1 out of 10 assignments used, quality = 1.00: * HB2 PHE 41 + HA PHE 41 OK 100 100 - 100 - 3.0=100 HB3 LEU 17 - HA PHE 41 OK 43 91 - 48 - 5568/3.7=9, 1158/3.0=8...(13) HG2 GLN 50 - HA PHE 41 OK 16 100 - 16 - 6501/3.0=4, ~9232=2...(7) HG2 GLU 56 - HA PHE 41 OK 15 100 - 15 - 5568/3.7=3, 1732/5.6=2...(7) HG3 GLN 19 - HA PHE 41 lone 9 99 - 9 - 5568/3.7=2, ~11055=1...(4) HG2 GLU 75 - HA PHE 41 lone 8 99 - 8 - 5568/3.7=1, 1158/3.0=1, ~11055=1 HG2 GLU 54 - HA PHE 41 poor 7 63 - 11 - 1.8/9466=3, ~11055=2, 9467=2 HB2 PRO 100 - HA PHE 41 lone 6 97 - 6 - HB2 GLN 81 - HA PHE 41 lone 4 82 - 5 - HB2 GLU 101 - HA PHE 41 lone 3 79 - 4 - Peak 1143 from cnoeabs.peaks (3.03, 4.61, 58.38 ppm; 4.62 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PHE 41 + HA PHE 41 OK 100 100 - 100 - 3.0=100 HE3 LYS 58 - HA PHE 41 OK 25 87 - 29 - 1151/3.0=5, 6502/3.0=5...(10) HB2 PHE 99 - HA PHE 41 OK 16 100 - 16 - 1151/3.0=3, 5569/3.7=2...(8) HB3 HIS 7 - HA PHE 41 OK 12 96 - 13 - 1151/3.0=2, 5569/3.7=2...(6) HB3 ASN 68 - HA PHE 41 poor 10 87 - 11 - 1151/3.0=2, 6502/3.0=2...(5) HB2 ASN 68 - HA PHE 41 poor 10 87 - 11 - 1151/3.0=2, 6502/3.0=2...(5) Peak 1146 from cnoeabs.peaks (6.90, 4.61, 58.38 ppm; 4.58 A): 1 out of 7 assignments used, quality = 1.00: * QD PHE 41 + HA PHE 41 OK 100 100 - 100 - 3.7=100 H LEU 17 - HA PHE 41 OK 30 88 - 34 - 1152/3.0=7, 6503/3.0=6...(9) H ASP 65 - HA PHE 41 OK 12 94 - 13 - 6503/3.0=4, 1152/3.0=2...(4) H TRP 60 - HA PHE 41 OK 11 92 - 12 - 6503/3.0=3, 5573/5.6=2...(4) HH2 TRP 80 - HA PHE 41 lone 9 88 - 10 - 1152/3.0=2, 6503/3.0=2...(4) HZ PHE 99 - HA PHE 41 lone 6 71 - 9 - 5.8/1143=2, 1152/3.0=1...(4) HE22 GLN 19 - HA PHE 41 lone 3 63 - 5 - 3.5/1142=1 Peak 1147 from cnoeabs.peaks (9.30, 4.61, 58.38 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: H PHE 41 + HA PHE 41 OK 100 100 - 100 - 3.0=100 * H TRP 42 + HA PHE 41 OK 87 100 - 87 - 3.6=84, 1155/3.0=8...(6) H LEU 36 - HA PHE 41 lone 8 87 - 9 - 6509=3, ~1017=1, 4.6/6455=1 H ALA 62 - HA PHE 41 lone 5 59 - 9 - 10405/5.6=2, 9642/3.7=1 Peak 1148 from cnoeabs.peaks (9.31, 2.38, 42.10 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 41 + HB2 PHE 41 OK 100 100 - 100 - 4.0=100 H TRP 42 + HB2 PHE 41 OK 96 100 - 97 - 4.6=93, 6509/3.0=29...(8) H ALA 62 - HB2 PHE 41 OK 14 73 - 19 - 10405/4.4=5, 9642/2.5=4...(6) H LEU 36 - HB2 PHE 41 lone 6 75 - 8 - 6509/3.0=2, 1163/1.8=2 Peak 1149 from cnoeabs.peaks (4.61, 2.38, 42.10 ppm; 5.39 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 41 + HB2 PHE 41 OK 100 100 - 100 - 3.0=100 HB THR 37 - HB2 PHE 41 OK 29 90 - 33 - ~9186=8, 10810/2.5=6...(8) HA THR 8 - HB2 PHE 41 OK 16 92 - 17 - ~6051=3, 10810/2.5=3...(6) HA ASN 71 - HB2 PHE 41 OK 15 93 - 16 - 10810/2.5=3, 1157/1.8=3...(5) Peak 1150 from cnoeabs.peaks (2.38, 2.38, 42.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 41 + HB2 PHE 41 OK 100 100 - 100 Peak 1151 from cnoeabs.peaks (3.03, 2.38, 42.10 ppm; 4.01 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PHE 41 + HB2 PHE 41 OK 100 100 - 100 - 1.8=100 HE3 LYS 58 - HB2 PHE 41 OK 21 87 - 24 - 1158=4, 1143/3.0=3...(10) HB2 PHE 99 - HB2 PHE 41 OK 14 100 - 14 - 1143/3.0=2, 5569/2.5=2...(7) HB3 HIS 7 - HB2 PHE 41 OK 10 96 - 10 - 5569/2.5=2, 1143/3.0=2...(6) HB3 ASN 68 - HB2 PHE 41 poor 9 87 - 11 - 5569/2.5=1, 1143/3.0=1...(6) HB2 ASN 68 - HB2 PHE 41 poor 9 87 - 11 - 5569/2.5=1, 1143/3.0=1...(6) Peak 1152 from cnoeabs.peaks (6.90, 2.38, 42.10 ppm; 4.23 A): 1 out of 7 assignments used, quality = 1.00: * QD PHE 41 + HB2 PHE 41 OK 100 100 - 100 - 2.5=100 H LEU 17 - HB2 PHE 41 OK 37 88 - 42 - ~9228=7, ~9229=6...(14) HH2 TRP 80 - HB2 PHE 41 OK 11 88 - 13 - 1160/1.8=2, 5573/4.4=2...(8) H ASP 65 - HB2 PHE 41 OK 11 94 - 12 - 6503/4.0=3, 1146/3.0=2...(5) H TRP 60 - HB2 PHE 41 OK 10 92 - 11 - 5573/4.4=3, 6503/4.0=2...(5) HZ PHE 99 - HB2 PHE 41 lone 7 71 - 9 - 5.8/1151=1, 1160/1.8=1 HE22 GLN 19 - HB2 PHE 41 lone 4 63 - 6 - Peak 1155 from cnoeabs.peaks (9.30, 2.38, 42.10 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: H PHE 41 + HB2 PHE 41 OK 100 100 - 100 - 4.0=100 * H TRP 42 + HB2 PHE 41 OK 97 100 - 97 - 4.6=93, 6509/3.0=29...(8) H ALA 62 - HB2 PHE 41 OK 11 59 - 18 - 10405/4.4=4, 9642/2.5=3...(6) H LEU 36 - HB2 PHE 41 lone 7 87 - 8 - 6509/3.0=2, 1163/1.8=2 Peak 1156 from cnoeabs.peaks (9.31, 3.03, 42.10 ppm; 4.38 A): 2 out of 8 assignments used, quality = 1.00: * H PHE 41 + HB3 PHE 41 OK 100 100 - 100 - 4.0=100 H TRP 42 + HB3 PHE 41 OK 93 100 - 93 - 4.6=84, 6509/3.0=28...(5) H PHE 41 - HE3 LYS 58 OK 19 78 - 25 - 6502=6, 3.0/1143=4...(7) H LEU 36 - HE3 LYS 58 OK 16 51 - 31 - 4.7/8242=12, 5.2/9167=7...(6) H ALA 62 - HB3 PHE 41 OK 15 73 - 20 - 10405/4.4=4, 9642/2.5=4...(7) H TRP 42 - HE3 LYS 58 OK 15 76 - 19 - 3.6/1143=4, 4.6/1151=3...(6) H ALA 62 - HE3 LYS 58 OK 14 50 - 29 - 6809/3.9=5, 6810/4.8=5...(10) H LEU 36 - HB3 PHE 41 OK 13 75 - 17 - 4.7/8242=3, 6509/3.0=2...(8) Peak 1157 from cnoeabs.peaks (4.61, 3.03, 42.10 ppm; 5.34 A): 1 out of 8 assignments used, quality = 1.00: * HA PHE 41 + HB3 PHE 41 OK 100 100 - 100 - 3.0=100 HB THR 37 - HE3 LYS 58 OK 30 64 - 48 - 2.1/9186=22, ~9187=19...(4) HA PHE 41 - HE3 LYS 58 OK 28 78 - 37 - 1143=7, 3.0/1151=6...(13) HB THR 37 - HB3 PHE 41 OK 28 90 - 31 - 2.1/9186=8, 1149/1.8=7...(7) HA THR 8 - HB3 PHE 41 OK 17 92 - 18 - 1149/1.8=4, 3.0/6051=4...(6) HA ASN 71 - HB3 PHE 41 OK 15 93 - 16 - 1149/1.8=4, 10810/2.5=3...(4) HA THR 8 - HE3 LYS 58 poor 7 66 - 10 - ~1816=2, ~8691=2...(4) HA ASN 71 - HE3 LYS 58 lone 3 67 - 4 - Peak 1158 from cnoeabs.peaks (2.38, 3.03, 42.10 ppm; 4.00 A): 2 out of 20 assignments used, quality = 1.00: * HB2 PHE 41 + HB3 PHE 41 OK 100 100 - 100 - 1.8=100 HB3 LEU 17 + HB3 PHE 41 OK 48 91 - 54 - 5568/2.5=7, 3.0/9229=7...(20) HB2 PHE 41 - HE3 LYS 58 OK 20 78 - 26 - 1151=6, 3.0/1143=3...(10) HG2 GLN 50 - HE3 LYS 58 OK 13 76 - 17 - 1423/3.0=3, 9391/3.9=2...(8) HG2 GLU 56 - HB3 PHE 41 OK 12 100 - 12 - 5568/2.5=2, 1732/4.4=2...(7) HG2 GLN 50 - HB3 PHE 41 lone 10 100 - 10 - 6501/4.0=2, ~1434=2...(5) HG2 GLU 56 - HE3 LYS 58 poor 9 78 - 12 - 9528/6.1=4, ~9524=2, 1732/7.0=2 HG3 GLN 19 - HB3 PHE 41 lone 7 99 - 7 - 5568/2.5=2, 3.0/11055=1 HG2 GLU 75 - HB3 PHE 41 lone 6 99 - 6 - HB2 PRO 100 - HB3 PHE 41 lone 5 97 - 5 - HB3 LEU 17 - HE3 LYS 58 lone 5 65 - 8 - HG2 GLU 54 - HE3 LYS 58 poor 5 42 - 12 - ~8347=4, 9465/1.8=3...(4) HG2 GLU 54 - HB3 PHE 41 lone 4 63 - 7 - 1.8/11055=1, ~9466=1 HB2 GLU 101 - HB3 PHE 41 lone 4 79 - 4 - 4.1/10214=2 HG2 GLU 75 - HE3 LYS 58 lone 3 75 - 4 - HB2 GLN 81 - HB3 PHE 41 lone 3 82 - 3 - HG3 GLN 19 - HE3 LYS 58 lone 1 75 - 2 - HB2 GLN 81 - HE3 LYS 58 lone 1 57 - 2 - HB2 PRO 100 - HE3 LYS 58 lone 1 72 - 2 - HB2 GLU 101 - HE3 LYS 58 lone 1 54 - 1 - Peak 1159 from cnoeabs.peaks (3.03, 3.03, 42.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 41 + HB3 PHE 41 OK 100 100 - 100 HE3 LYS 58 + HE3 LYS 58 OK 61 61 - 100 Peak 1160 from cnoeabs.peaks (6.90, 3.03, 42.10 ppm; 4.41 A): 1 out of 14 assignments used, quality = 1.00: * QD PHE 41 + HB3 PHE 41 OK 100 100 - 100 - 2.5=100 H LEU 17 - HB3 PHE 41 OK 40 88 - 45 - 3.0/9229=9, 1152/1.8=8...(11) QD PHE 41 - HE3 LYS 58 OK 23 78 - 30 - 2.5/1151=5, 5569=4...(10) H TRP 60 - HE3 LYS 58 OK 15 66 - 23 - 10752/6.1=6, 7.3/9591=3...(7) HH2 TRP 80 - HB3 PHE 41 OK 13 88 - 15 - 1152/1.8=3, 5573/4.4=2...(9) H ASP 65 - HB3 PHE 41 OK 13 94 - 14 - 6503/4.0=3, 1152/1.8=3...(5) H TRP 60 - HB3 PHE 41 OK 13 92 - 14 - 5573/4.4=3, 1152/1.8=2...(5) H ASP 65 - HE3 LYS 58 OK 12 68 - 18 - 6844/3.0=3, 10752/6.1=3...(6) HZ PHE 99 - HB3 PHE 41 poor 9 71 - 12 - 3.8/10157=2, 1152/1.8=2...(5) HH2 TRP 80 - HE3 LYS 58 lone 5 62 - 9 - 10908/3.9=2, 10752/6.1=1 H LEU 17 - HE3 LYS 58 lone 5 62 - 7 - 3.0/9229=1 HE22 GLN 19 - HB3 PHE 41 lone 4 63 - 7 - 4.5/11055=1 HZ PHE 99 - HE3 LYS 58 lone 4 48 - 9 - 3.8/10157=2 HE22 GLN 19 - HE3 LYS 58 lone 1 42 - 2 - Peak 1163 from cnoeabs.peaks (9.30, 3.03, 42.10 ppm; 4.38 A): 2 out of 8 assignments used, quality = 1.00: H PHE 41 + HB3 PHE 41 OK 100 100 - 100 - 4.0=100 * H TRP 42 + HB3 PHE 41 OK 93 100 - 93 - 4.6=84, 6509/3.0=28...(5) H PHE 41 - HE3 LYS 58 OK 19 76 - 25 - 6502=6, 3.0/1143=4...(7) H LEU 36 - HE3 LYS 58 OK 19 61 - 31 - 4.7/8242=12, 5.2/9167=7...(6) H TRP 42 - HE3 LYS 58 OK 15 78 - 20 - 3.6/1143=4, 4.6/1151=3...(6) H LEU 36 - HB3 PHE 41 OK 15 87 - 17 - 4.7/8242=3, 6509/3.0=2...(8) H ALA 62 - HB3 PHE 41 OK 11 59 - 19 - 10405/4.4=4, 9642/2.5=3...(7) H ALA 62 - HE3 LYS 58 OK 10 39 - 27 - 4.3/1839=4, 6809/3.9=4...(9) Peak 1165 from cnoeabs.peaks (5.62, 5.62, 53.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 42 + HA TRP 42 OK 100 100 - 100 Peak 1166 from cnoeabs.peaks (3.17, 5.62, 53.20 ppm; 4.67 A): 2 out of 8 assignments used, quality = 1.00: HB3 TRP 42 + HA TRP 42 OK 100 100 - 100 - 3.0=100 * HB2 TRP 42 + HA TRP 42 OK 100 100 - 100 - 3.0=100 HB3 ASP 46 - HA TRP 42 OK 29 100 - 29 - 4.6/9290=15, 10715/4.7=3...(7) HA LYS 52 - HA TRP 42 OK 14 95 - 15 - ~1518=2, ~1506=2...(5) HB3 ASN 85 - HA TRP 42 lone 8 95 - 9 - 4.0/9240=3, ~3307=1, ~3314=1 HB2 HIS 59 - HA TRP 42 lone 5 99 - 4 - HB3 HIS 59 - HA TRP 42 lone 4 98 - 4 - HB2 TRP 16 - HA TRP 42 lone 2 70 - 3 - Peak 1167 from cnoeabs.peaks (3.17, 5.62, 53.20 ppm; 4.67 A): 2 out of 8 assignments used, quality = 1.00: * HB3 TRP 42 + HA TRP 42 OK 100 100 - 100 - 3.0=100 HB2 TRP 42 + HA TRP 42 OK 100 100 - 100 - 3.0=100 HB3 ASP 46 - HA TRP 42 OK 29 100 - 29 - 4.6/9290=15, 10715/4.7=3...(7) HA LYS 52 - HA TRP 42 OK 14 96 - 15 - ~1518=2, ~1506=2...(5) HB3 ASN 85 - HA TRP 42 lone 8 94 - 9 - 4.0/9240=3, ~3307=1, ~3314=1 HB2 HIS 59 - HA TRP 42 lone 4 99 - 4 - HB3 HIS 59 - HA TRP 42 lone 4 98 - 4 - HB2 TRP 16 - HA TRP 42 lone 2 71 - 3 - Peak 1174 from cnoeabs.peaks (5.62, 3.17, 31.06 ppm; 5.12 A): 2 out of 4 assignments used, quality = 1.00: * HA TRP 42 + HB2 TRP 42 OK 100 100 - 100 - 3.0=100 HA TRP 42 + HB3 TRP 42 OK 100 100 - 100 - 3.0=100 HA ALA 22 - HB2 TRP 42 OK 30 98 - 31 - 8886/3.8=13, ~600=6...(5) HA ALA 22 - HB3 TRP 42 OK 30 98 - 31 - 8886/3.8=13, ~600=6...(5) Peak 1175 from cnoeabs.peaks (3.17, 3.17, 31.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 TRP 42 + HB3 TRP 42 OK 100 100 - 100 * HB2 TRP 42 + HB2 TRP 42 OK 100 100 - 100 Peak 1176 from cnoeabs.peaks (3.17, 3.17, 31.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 TRP 42 + HB3 TRP 42 OK 100 100 - 100 HB2 TRP 42 + HB2 TRP 42 OK 100 100 - 100 Reference assignment not found: HB3 TRP 42 - HB2 TRP 42 Peak 1182 from cnoeabs.peaks (9.30, 3.17, 31.06 ppm; 5.71 A): 2 out of 8 assignments used, quality = 1.00: H TRP 42 + HB2 TRP 42 OK 100 100 - 100 - 3.8=100 * H TRP 42 + HB3 TRP 42 OK 100 100 - 100 - 3.8=100 H PHE 41 - HB3 TRP 42 lone 9 100 - 9 - 8314/8308=3, 8880/8117=1 H PHE 41 - HB2 TRP 42 lone 9 100 - 9 - 8314/8308=3, 8880/8117=1 H LEU 36 - HB2 TRP 42 lone 8 87 - 9 - 6515/3.0=2, 8880/8117=1 H LEU 36 - HB3 TRP 42 lone 8 87 - 9 - 6515/3.0=2, 8880/8117=1 H ALA 62 - HB3 TRP 42 lone 3 59 - 5 - H ALA 62 - HB2 TRP 42 lone 3 59 - 5 - Peak 1183 from cnoeabs.peaks (5.62, 3.17, 31.06 ppm; 5.12 A): 2 out of 4 assignments used, quality = 1.00: HA TRP 42 + HB2 TRP 42 OK 100 100 - 100 - 3.0=100 * HA TRP 42 + HB3 TRP 42 OK 100 100 - 100 - 3.0=100 HA ALA 22 - HB2 TRP 42 OK 31 98 - 31 - 8886/3.8=13, ~600=6...(5) HA ALA 22 - HB3 TRP 42 OK 31 98 - 31 - 8886/3.8=13, ~600=6...(5) Peak 1184 from cnoeabs.peaks (3.17, 3.17, 31.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 TRP 42 + HB3 TRP 42 OK 100 100 - 100 HB2 TRP 42 + HB2 TRP 42 OK 100 100 - 100 Reference assignment not found: HB2 TRP 42 - HB3 TRP 42 Peak 1185 from cnoeabs.peaks (3.17, 3.17, 31.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TRP 42 + HB3 TRP 42 OK 100 100 - 100 HB2 TRP 42 + HB2 TRP 42 OK 100 100 - 100 Peak 1195 from cnoeabs.peaks (3.52, 3.53, 49.50 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: HD2 PRO 43 + HD2 PRO 43 OK 97 97 - 100 Reference assignment not found: HA PRO 43 - HD2 PRO 43 Peak 1198 from cnoeabs.peaks (1.48, 3.53, 49.50 ppm; 4.60 A): 3 out of 11 assignments used, quality = 1.00: * HG2 PRO 43 + HD2 PRO 43 OK 100 100 - 100 - 2.3=100 HB ILE 77 + HD2 PRO 43 OK 65 93 - 70 - 2429=9, 2436/3.0=9...(26) HG3 LYS 58 + HD2 PRO 43 OK 59 97 - 62 - 1246/2.3=7, 1206/1.8=7...(34) QB ALA 45 - HD2 PRO 43 OK 44 98 - 45 - 2.9/9267=10, 8293/3.0=7...(13) HD3 LYS 13 - HD2 PRO 43 OK 16 100 - 16 - 1206/1.8=2, 1246/2.3=2...(5) HD2 LYS 13 - HD2 PRO 43 OK 16 100 - 16 - 1206/1.8=2, 1246/2.3=2...(5) QB ALA 57 - HD2 PRO 43 OK 12 59 - 20 - 3.7/9560=3, 2.9/6734=3...(9) HB2 LEU 36 - HD2 PRO 43 OK 12 90 - 13 - 1206/1.8=1, 1246/2.3=1 HB2 LEU 109 - HD2 PRO 43 OK 11 100 - 11 - 1206/1.8=1, 1246/2.3=1 HB3 LEU 51 - HD2 PRO 43 lone 10 100 - 9 - 1206/1.8=1, 1246/2.3=1 HB3 LYS 84 - HD2 PRO 43 lone 5 61 - 7 - ~11179=2, 11178/1.8=1 Peak 1199 from cnoeabs.peaks (1.92, 3.53, 49.50 ppm; 4.57 A): 2 out of 14 assignments used, quality = 1.00: * HG3 PRO 43 + HD2 PRO 43 OK 100 100 - 100 - 2.3=100 HB2 GLU 56 + HD2 PRO 43 OK 60 98 - 61 - 1207/1.8=8, 1712=7...(29) HG3 GLU 56 - HD2 PRO 43 OK 38 82 - 46 - 3.0/1712=6, 3.0/1720=5...(18) HB3 ARG 44 - HD2 PRO 43 OK 32 61 - 52 - 3.9/6524=9, ~9251=8...(20) HB3 LEU 70 - HD2 PRO 43 OK 30 88 - 34 - 1207/1.8=4, 2213=3...(16) HG3 PRO 35 - HD2 PRO 43 lone 7 90 - 8 - 1207/1.8=1 HB2 GLU 110 - HD2 PRO 43 lone 6 73 - 7 - ~10039=1 HB3 GLU 63 - HD2 PRO 43 lone 4 95 - 5 - HB2 GLU 54 - HD2 PRO 43 lone 3 75 - 5 - HB3 GLU 101 - HD2 PRO 43 lone 3 91 - 4 - HG3 PRO 100 - HD2 PRO 43 lone 3 65 - 5 - 10186/9244=1 HG2 PRO 100 - HD2 PRO 43 lone 3 65 - 5 - 10186/9244=1 HG13 ILE 90 - HD2 PRO 43 lone 3 81 - 3 - HB3 GLN 89 - HD2 PRO 43 lone 2 81 - 3 - Peak 1200 from cnoeabs.peaks (3.53, 3.53, 49.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HD2 PRO 43 OK 100 100 - 100 Peak 1201 from cnoeabs.peaks (3.86, 3.53, 49.50 ppm; 3.78 A): 1 out of 9 assignments used, quality = 1.00: * HD3 PRO 43 + HD2 PRO 43 OK 100 100 - 100 - 1.8=100 HA VAL 69 - HD2 PRO 43 OK 15 100 - 15 - 1249/2.3=3, 1217/3.6=2...(8) HA GLN 81 - HD2 PRO 43 OK 13 100 - 14 - 11173/2.3=4, 1249/2.3=2...(5) HB3 SER 107 - HD2 PRO 43 lone 8 98 - 8 - 1249/2.3=1, 1241/2.3=1 HB2 SER 107 - HD2 PRO 43 lone 6 79 - 7 - ~1249=1, 1249/2.3=1 HA3 GLY 32 - HD2 PRO 43 lone 6 82 - 7 - 1249/2.3=1 HA ILE 61 - HD2 PRO 43 lone 5 63 - 7 - HA GLU 94 - HD2 PRO 43 lone 4 98 - 4 - HB3 SER 4 - HD2 PRO 43 lone 3 100 - 3 - Peak 1203 from cnoeabs.peaks (3.52, 3.86, 49.50 ppm; 3.56 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 43 + HD3 PRO 43 OK 97 100 - 97 - 3.6=97, 3.6/6530=10...(5) HD2 PRO 43 + HD3 PRO 43 OK 97 97 - 100 - 1.8=100 HA GLU 56 - HD3 PRO 43 OK 23 77 - 30 - 3.0/1207=4, 1248/2.3=3...(15) HA VAL 76 - HD3 PRO 43 OK 16 100 - 16 - 1219/3.0=2, ~7078=2...(8) HA THR 74 - HD3 PRO 43 OK 10 77 - 13 - 8497/3.0=2, 2338/2.3=2...(8) HB2 SER 38 - HD3 PRO 43 lone 3 82 - 3 - Peak 1206 from cnoeabs.peaks (1.48, 3.86, 49.50 ppm; 4.26 A): 3 out of 11 assignments used, quality = 1.00: * HG2 PRO 43 + HD3 PRO 43 OK 100 100 - 100 - 2.3=100 HG3 LYS 58 + HD3 PRO 43 OK 54 97 - 56 - 1246/2.3=7, 1241=7...(29) HB ILE 77 + HD3 PRO 43 OK 54 93 - 58 - 2436/3.0=8, 2429/1.8=7...(23) QB ALA 45 - HD3 PRO 43 OK 38 98 - 39 - ~9267=6, 8293/3.0=6...(14) HD2 LYS 13 - HD3 PRO 43 OK 14 100 - 14 - 1246/2.3=2, 1198/1.8=2...(5) HD3 LYS 13 - HD3 PRO 43 OK 14 100 - 14 - 1246/2.3=2, 1198/1.8=2...(5) HB2 LEU 36 - HD3 PRO 43 poor 10 90 - 11 - 1198/1.8=1, 1246/2.3=1 HB2 LEU 109 - HD3 PRO 43 lone 9 100 - 9 - 1198/1.8=1, 1246/2.3=1 QB ALA 57 - HD3 PRO 43 poor 8 59 - 14 - ~6734=2, 2.1/8388=2...(6) HB3 LEU 51 - HD3 PRO 43 lone 8 100 - 8 - HB3 LYS 84 - HD3 PRO 43 lone 4 61 - 7 - 1.8/11179=2, 11178=1 Peak 1207 from cnoeabs.peaks (1.92, 3.86, 49.50 ppm; 4.32 A): 2 out of 14 assignments used, quality = 1.00: * HG3 PRO 43 + HD3 PRO 43 OK 100 100 - 100 - 2.3=100 HB2 GLU 56 + HD3 PRO 43 OK 49 98 - 50 - 1199/1.8=7, 1231/3.0=5...(25) HG3 GLU 56 - HD3 PRO 43 OK 32 82 - 39 - 1734/1.8=5, ~1199=4...(17) HB3 ARG 44 - HD3 PRO 43 OK 29 61 - 48 - 3.9/6530=14, ~9251=7...(16) HB3 LEU 70 - HD3 PRO 43 OK 27 88 - 31 - 1199/1.8=4, 4.0/6942=3...(15) HG3 PRO 35 - HD3 PRO 43 lone 6 90 - 7 - HB2 GLU 110 - HD3 PRO 43 lone 5 73 - 7 - HB3 GLU 63 - HD3 PRO 43 lone 4 95 - 4 - HB3 GLU 101 - HD3 PRO 43 lone 4 91 - 4 - HG13 ILE 90 - HD3 PRO 43 lone 3 81 - 3 - HG3 PRO 100 - HD3 PRO 43 lone 3 65 - 4 - HG2 PRO 100 - HD3 PRO 43 lone 3 65 - 4 - HB2 GLU 54 - HD3 PRO 43 lone 3 75 - 4 - HB3 GLN 89 - HD3 PRO 43 lone 2 81 - 3 - Peak 1208 from cnoeabs.peaks (3.53, 3.86, 49.50 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: * HD2 PRO 43 + HD3 PRO 43 OK 100 100 - 100 - 1.8=100 HA PRO 43 + HD3 PRO 43 OK 94 97 - 97 - 3.6=96, 3.6/6530=10...(4) HA GLU 56 - HD3 PRO 43 OK 29 96 - 30 - 3.0/1207=4, 1248/2.3=3...(14) HA VAL 76 - HD3 PRO 43 OK 16 99 - 17 - 8497/3.0=2, 2338/2.3=2...(8) HA THR 74 - HD3 PRO 43 OK 14 96 - 14 - 8497/3.0=2, 2338/2.3=2...(7) HA ILE 67 - HD3 PRO 43 lone 5 70 - 8 - 3.6/1210=2 Peak 1209 from cnoeabs.peaks (3.86, 3.86, 49.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 43 + HD3 PRO 43 OK 100 100 - 100 Peak 1210 from cnoeabs.peaks (7.59, 3.86, 49.50 ppm; 5.65 A): 2 out of 6 assignments used, quality = 0.89: * H ARG 44 + HD3 PRO 43 OK 87 100 - 87 - 9255/4.6=31, 6530=28...(12) H ASN 68 + HD3 PRO 43 OK 18 100 - 18 - 1218/3.6=3, 4.6/6930=3...(7) H GLN 49 - HD3 PRO 43 lone 3 87 - 4 - H GLN 86 - HD3 PRO 43 lone 3 70 - 5 - 1218/3.6=1 HD21 ASN 78 - HD3 PRO 43 lone 3 77 - 4 - 1218/3.6=1 HE21 GLN 19 - HD3 PRO 43 lone 2 63 - 3 - Peak 1211 from cnoeabs.peaks (3.52, 3.52, 63.05 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HA PRO 43 + HA PRO 43 OK 100 100 - 100 HB2 SER 38 - HB2 SER 38 OK 39 39 - 100 Peak 1212 from cnoeabs.peaks (0.58, 3.52, 63.05 ppm; 5.33 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PRO 43 + HA PRO 43 OK 100 100 - 100 - 2.3=100 QD1 ILE 77 + HA PRO 43 OK 70 100 - 70 - 1228/2.3=10, 1244/3.8=9...(20) QD1 LEU 83 - HA PRO 43 OK 36 94 - 38 - 1228/2.3=5, ~11176=5...(12) QD2 LEU 83 - HA PRO 43 OK 34 91 - 37 - 1228/2.3=5, ~11176=5...(12) HB2 PRO 43 - HB2 SER 38 poor 7 55 - 12 - 1219=1 QD1 LEU 83 - HB2 SER 38 lone 4 48 - 7 - QD2 LEU 83 - HB2 SER 38 lone 3 45 - 7 - QD1 ILE 77 - HB2 SER 38 lone 3 55 - 5 - Peak 1213 from cnoeabs.peaks (1.64, 3.52, 63.05 ppm; 6.00 A): 5 out of 22 assignments used, quality = 1.00: * HB3 PRO 43 + HA PRO 43 OK 100 100 - 100 - 2.3=100 HB2 ARG 44 + HA PRO 43 OK 60 92 - 66 - 4.1/9267=17, 6526/3.6=14...(15) HD3 LYS 31 + HA PRO 43 OK 51 95 - 54 - 1221/2.3=6, ~1221=5...(26) HD2 LYS 31 + HA PRO 43 OK 51 95 - 54 - 1221/2.3=6, ~1221=5...(26) HD2 LYS 58 + HA PRO 43 OK 49 92 - 54 - 1221/2.3=7, 1245/3.8=6...(22) HB3 LYS 31 - HA PRO 43 OK 36 75 - 48 - 1228/2.3=5, ~870=4...(23) HB2 LEU 70 - HA PRO 43 OK 24 68 - 36 - 4.0/11283=8, ~11158=3...(14) HB2 GLN 50 - HB2 SER 38 OK 23 49 - 47 - ~1411=7, ~1413=7...(12) HB2 GLN 50 - HA PRO 43 OK 16 96 - 16 - 1221/2.3=2, ~1414=1...(9) HB ILE 11 - HA PRO 43 OK 13 99 - 13 - 1221/2.3=1, 10783/2.5=1 HB ILE 28 - HA PRO 43 OK 11 91 - 12 - 4.5/11283=2 HB2 LEU 55 - HA PRO 43 poor 9 63 - 14 - ~8909=2, 10783/2.5=2...(4) HB3 PRO 43 - HB2 SER 38 poor 7 55 - 13 - 1.8/1219=1, 4.5/9246=1...(5) HD2 LYS 58 - HB2 SER 38 lone 4 46 - 9 - ~9565=1, ~9563=1 HB ILE 28 - HB2 SER 38 lone 4 45 - 8 - ~1091=1, 752/3.0=1 HB ILE 11 - HB2 SER 38 lone 4 53 - 7 - HB2 LEU 55 - HB2 SER 38 poor 4 28 - 13 - ~1672=2, ~1696=2...(6) HB2 ARG 44 - HB2 SER 38 lone 2 46 - 4 - 3.9/1218=1 HD3 LYS 31 - HB2 SER 38 lone 2 48 - 4 - HD2 LYS 31 - HB2 SER 38 lone 2 48 - 4 - HB2 LEU 70 - HB2 SER 38 lone 1 31 - 4 - 4.0/11283=1 HB3 LYS 31 - HB2 SER 38 lone 1 35 - 2 - Peak 1214 from cnoeabs.peaks (1.48, 3.52, 63.05 ppm; 5.88 A): 4 out of 22 assignments used, quality = 1.00: * HG2 PRO 43 + HA PRO 43 OK 100 100 - 100 - 3.8=100 QB ALA 45 + HA PRO 43 OK 82 98 - 84 - ~8294=29, ~9240=24...(15) HB ILE 77 + HA PRO 43 OK 70 93 - 75 - 2436/2.3=11, 3.2/1212=11...(21) HG3 LYS 58 + HA PRO 43 OK 59 97 - 61 - 1246/3.8=8, 1206/3.6=8...(22) HB2 LEU 36 - HA PRO 43 OK 19 90 - 21 - 1025/4.8=7, 10780/2.5=2...(7) HD2 LYS 13 - HA PRO 43 OK 19 100 - 18 - 6527/3.6=2, 1206/3.6=2...(8) HD3 LYS 13 - HA PRO 43 OK 19 100 - 18 - 6527/3.6=2, 1206/3.6=2...(8) HB3 LEU 51 - HB2 SER 38 OK 15 55 - 27 - ~1082=5, ~1092=4...(10) HB2 LEU 109 - HA PRO 43 OK 14 100 - 14 - 6527/3.6=2, 1198/3.6=1...(6) HB3 LEU 51 - HA PRO 43 OK 11 100 - 11 - 11159/2.3=1, 1198/3.6=1...(6) QB ALA 57 - HA PRO 43 poor 7 59 - 12 - 3.7/9560=1, 1198/3.6=1...(6) HB3 LYS 84 - HA PRO 43 lone 6 61 - 9 - 11178/3.6=1, 4.7/9267=1...(4) HG2 PRO 43 - HB2 SER 38 lone 5 55 - 9 - 2.3/1219=1, 2.3/1227=1 HG3 LYS 58 - HB2 SER 38 lone 5 51 - 9 - ~9563=1, 9564/1.8=1, ~9565=1 HB2 LEU 109 - HB2 SER 38 lone 4 55 - 7 - QB ALA 45 - HB2 SER 38 lone 3 52 - 6 - 8295/3.0=3 HB2 LEU 36 - HB2 SER 38 lone 3 44 - 6 - 8244/9185=1, ~9162=1 HB ILE 77 - HB2 SER 38 lone 3 47 - 6 - HD3 LYS 13 - HB2 SER 38 lone 2 55 - 3 - HD2 LYS 13 - HB2 SER 38 lone 2 55 - 3 - QB ALA 57 - HB2 SER 38 lone 1 26 - 5 - ~6732=1 HB3 LYS 84 - HB2 SER 38 lone 1 27 - 3 - Peak 1217 from cnoeabs.peaks (3.86, 3.52, 63.05 ppm; 4.82 A): 1 out of 18 assignments used, quality = 1.00: * HD3 PRO 43 + HA PRO 43 OK 100 100 - 100 - 3.6=100 HA VAL 69 - HA PRO 43 OK 23 100 - 24 - 6530/3.6=6, 3.6/11283=6...(6) HA GLN 81 - HA PRO 43 OK 17 100 - 17 - 11173/3.8=4, 1201/3.6=3...(5) HB3 SER 107 - HA PRO 43 poor 10 98 - 10 - 1201/3.6=2, 1249/3.8=2...(5) HA3 GLY 32 - HA PRO 43 poor 9 82 - 11 - ~6405=2, ~855=2...(5) HA GLU 94 - HA PRO 43 lone 6 98 - 6 - 6530/3.6=1, 1249/3.8=1 HB2 SER 107 - HA PRO 43 lone 6 79 - 8 - 1201/3.6=1, 1249/3.8=1, ~11157=1 HB3 SER 4 - HA PRO 43 lone 5 100 - 5 - HA ILE 61 - HA PRO 43 lone 4 63 - 6 - 1201/3.6=1 HD3 PRO 43 - HB2 SER 38 lone 4 55 - 6 - HA VAL 69 - HB2 SER 38 lone 4 55 - 7 - 2166/4.6=1, ~1094=1 HA GLN 81 - HB2 SER 38 lone 1 55 - 3 - HA3 GLY 32 - HB2 SER 38 lone 1 39 - 3 - 929/3.9=1 HA GLU 94 - HB2 SER 38 lone 1 52 - 2 - HA ILE 61 - HB2 SER 38 lone 1 28 - 3 - HB3 SER 4 - HB2 SER 38 lone 1 55 - 1 - HB3 SER 107 - HB2 SER 38 lone 1 51 - 1 - HB2 SER 107 - HB2 SER 38 lone 0 37 - 1 - Peak 1218 from cnoeabs.peaks (7.59, 3.52, 63.05 ppm; 5.59 A): 1 out of 12 assignments used, quality = 1.00: * H ARG 44 + HA PRO 43 OK 100 100 - 100 - 3.6=100 H ASN 68 - HA PRO 43 OK 13 100 - 13 - 1210/3.6=5, 6939/11283=2...(4) H GLN 86 - HA PRO 43 lone 5 70 - 8 - 7494/4.7=1, 7494/4.7=1 HD21 ASN 78 - HA PRO 43 lone 5 77 - 7 - 5.6/7106=2 H ARG 44 - HB2 SER 38 lone 4 55 - 7 - 3.7/1219=1 H GLN 49 - HA PRO 43 lone 3 87 - 4 - H ASN 68 - HB2 SER 38 lone 3 55 - 6 - 6905/4.6=2 H GLN 49 - HB2 SER 38 lone 2 42 - 4 - ~1082=1 HE21 GLN 19 - HA PRO 43 lone 2 63 - 3 - H GLN 86 - HB2 SER 38 lone 1 32 - 4 - 10021/1.8=1 HD21 ASN 78 - HB2 SER 38 lone 1 36 - 3 - HE21 GLN 19 - HB2 SER 38 lone 1 28 - 2 - Peak 1219 from cnoeabs.peaks (3.52, 0.58, 31.96 ppm; 4.89 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 43 + HB2 PRO 43 OK 100 100 - 100 - 2.3=100 HD2 PRO 43 + HB2 PRO 43 OK 97 97 - 100 - 3.0=100 HA VAL 76 - HB2 PRO 43 OK 39 100 - 39 - 3.6/7099=8, 8497=4...(14) HA GLU 56 - HB2 PRO 43 OK 38 77 - 50 - 1248/2.3=6, 3.0/11158=5...(20) HA THR 74 - HB2 PRO 43 OK 26 77 - 33 - 8497=4, 3.0/9908=3...(16) HB2 SER 38 - HB2 PRO 43 lone 8 82 - 10 - 1212=1 Peak 1220 from cnoeabs.peaks (0.58, 0.58, 31.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 43 + HB2 PRO 43 OK 100 100 - 100 Peak 1221 from cnoeabs.peaks (1.64, 0.58, 31.96 ppm; 4.50 A): 3 out of 11 assignments used, quality = 1.00: * HB3 PRO 43 + HB2 PRO 43 OK 100 100 - 100 - 1.8=100 HD2 LYS 58 + HB2 PRO 43 OK 54 92 - 59 - 1245/2.3=5, ~1800=4...(34) HB2 ARG 44 + HB2 PRO 43 OK 47 92 - 52 - 6526/3.7=10, ~9251=8...(19) HD3 LYS 31 - HB2 PRO 43 OK 45 95 - 47 - 1245/2.3=4, 3.6/1228=3...(30) HD2 LYS 31 - HB2 PRO 43 OK 45 95 - 47 - 1245/2.3=4, 3.6/1228=3...(30) HB3 LYS 31 - HB2 PRO 43 OK 30 75 - 40 - 1228=5, 1231/2.3=3...(22) HB2 LEU 70 - HB2 PRO 43 OK 21 68 - 32 - ~1231=2, ~1207=2...(17) HB2 GLN 50 - HB2 PRO 43 OK 12 96 - 13 - 1245/2.3=1, ~1414=1 HB ILE 11 - HB2 PRO 43 lone 9 99 - 9 - HB ILE 28 - HB2 PRO 43 lone 5 91 - 5 - HB2 LEU 55 - HB2 PRO 43 lone 4 63 - 7 - Peak 1227 from cnoeabs.peaks (3.52, 1.64, 31.96 ppm; 4.41 A): 2 out of 12 assignments used, quality = 1.00: * HA PRO 43 + HB3 PRO 43 OK 100 100 - 100 - 2.3=100 HD2 PRO 43 + HB3 PRO 43 OK 97 97 - 100 - 3.0=100 HA GLU 56 - HB3 PRO 43 OK 33 77 - 43 - 3.0/1231=5, 1248/2.3=5...(21) HA PRO 43 - HB3 LYS 31 OK 26 75 - 34 - 2.3/1228=4, ~870=2...(18) HA VAL 76 - HB3 PRO 43 OK 24 100 - 24 - 1219/1.8=4, 1243/2.3=3...(10) HD2 PRO 43 - HB3 LYS 31 OK 20 69 - 29 - 3.0/1228=4, 2.3/1231=3...(14) HA THR 74 - HB3 PRO 43 OK 17 77 - 22 - 8497/1.8=4, 1248/2.3=2...(10) HB2 SER 38 - HB3 PRO 43 lone 7 82 - 8 - HA GLU 56 - HB3 LYS 31 lone 1 50 - 3 - HA VAL 76 - HB3 LYS 31 lone 1 74 - 1 - HA THR 74 - HB3 LYS 31 lone 1 50 - 1 - HB2 SER 38 - HB3 LYS 31 lone 1 55 - 1 - Peak 1228 from cnoeabs.peaks (0.58, 1.64, 31.96 ppm; 3.97 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PRO 43 + HB3 PRO 43 OK 100 100 - 100 - 1.8=100 QD1 ILE 77 + HB3 PRO 43 OK 53 100 - 53 - ~2452=6, 1244/2.3=6...(23) HB2 PRO 43 - HB3 LYS 31 OK 27 75 - 36 - 1221=3, 1221/3.6=3...(19) QD1 LEU 83 - HB3 PRO 43 OK 26 94 - 27 - 3.1/11176=3, 1244/2.3=3...(14) QD2 LEU 83 - HB3 PRO 43 OK 25 91 - 27 - 3.1/11176=3, 1244/2.3=3...(14) QD1 LEU 83 - HB3 LYS 31 OK 10 65 - 16 - 3.1/11176=2, 10574/1.8=2...(5) QD2 LEU 83 - HB3 LYS 31 OK 10 62 - 16 - 3.1/11176=2, 10565=2...(5) QD1 ILE 77 - HB3 LYS 31 lone 3 75 - 4 - Peak 1229 from cnoeabs.peaks (1.64, 1.64, 31.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 43 + HB3 PRO 43 OK 100 100 - 100 HB3 LYS 31 + HB3 LYS 31 OK 49 49 - 100 Peak 1230 from cnoeabs.peaks (1.48, 1.64, 31.96 ppm; 4.47 A): 4 out of 22 assignments used, quality = 1.00: * HG2 PRO 43 + HB3 PRO 43 OK 100 100 - 100 - 2.3=100 HB ILE 77 + HB3 PRO 43 OK 63 93 - 68 - 2436/1.8=10, ~2444=8...(26) HG3 LYS 58 + HB3 PRO 43 OK 60 97 - 62 - 1246/2.3=7, 1206/3.0=6...(33) QB ALA 45 + HB3 PRO 43 OK 47 98 - 48 - ~9267=8, 8293=8...(14) HG2 PRO 43 - HB3 LYS 31 OK 29 75 - 38 - 2.3/1228=4, 1.8/1231=3...(19) HG3 LYS 58 - HB3 LYS 31 OK 28 69 - 40 - 1800/3.0=4, ~1789=4...(21) HD2 LYS 13 - HB3 PRO 43 OK 17 100 - 17 - 1246/2.3=2, 1206/3.0=2...(7) HD3 LYS 13 - HB3 PRO 43 OK 17 100 - 17 - 1246/2.3=2, 1206/3.0=2...(7) HB2 LEU 36 - HB3 LYS 31 OK 14 61 - 22 - ~9095=3, ~10874=3...(9) HB2 LEU 36 - HB3 PRO 43 OK 13 90 - 14 - 1246/2.3=1, 6527/3.7=1...(5) HB2 LEU 109 - HB3 PRO 43 OK 11 100 - 11 - 1246/2.3=1, 6527/3.7=1...(4) QB ALA 57 - HB3 PRO 43 OK 10 59 - 17 - 3.7/6751=2, 4.4/1755=2...(7) HB3 LEU 51 - HB3 PRO 43 lone 10 100 - 10 - 1246/2.3=1 HB3 LYS 84 - HB3 PRO 43 lone 5 61 - 7 - ~11179=1 QB ALA 45 - HB3 LYS 31 lone 3 71 - 4 - 8293/3.6=1, 8293/3.6=1 HB ILE 77 - HB3 LYS 31 lone 2 64 - 4 - HB3 LEU 51 - HB3 LYS 31 lone 2 74 - 3 - HB3 LYS 84 - HB3 LYS 31 lone 2 39 - 4 - HB2 LEU 109 - HB3 LYS 31 lone 1 75 - 2 - HD2 LYS 13 - HB3 LYS 31 lone 1 75 - 2 - HD3 LYS 13 - HB3 LYS 31 lone 1 75 - 2 - QB ALA 57 - HB3 LYS 31 lone 1 37 - 2 - Peak 1231 from cnoeabs.peaks (1.92, 1.64, 31.96 ppm; 3.36 A): 1 out of 28 assignments used, quality = 1.00: * HG3 PRO 43 + HB3 PRO 43 OK 100 100 - 100 - 2.3=100 HB2 GLU 56 - HB3 PRO 43 OK 32 98 - 33 - 1712/3.0=4, 1207/3.0=3...(17) HB3 ARG 44 - HB3 PRO 43 OK 23 61 - 38 - 1269/3.7=7, 3.0/1253=5...(19) HG3 GLU 56 - HB3 PRO 43 OK 19 82 - 24 - 1734/3.0=3, 1207/3.0=2...(15) HG3 PRO 43 - HB3 LYS 31 OK 17 75 - 23 - 2.3/1228=3, 1245/3.6=2...(12) HB3 LEU 70 - HB3 PRO 43 OK 17 88 - 19 - 1207/3.0=2, 1199/3.0=2...(6) HB3 LEU 70 - HB3 LYS 31 OK 16 60 - 27 - 2218/3.0=2, ~2209=2...(21) HG2 PRO 100 - HB3 LYS 31 poor 5 42 - 12 - 2.3/837=2, ~2817=1 HG3 PRO 100 - HB3 LYS 31 poor 5 42 - 12 - 2.3/837=2, ~2817=1 HG3 PRO 35 - HB3 PRO 43 lone 5 90 - 6 - 6528/3.7=2 HG13 ILE 90 - HB3 LYS 31 lone 3 53 - 6 - HB2 GLU 110 - HB3 PRO 43 lone 3 73 - 4 - HB3 ARG 44 - HB3 LYS 31 lone 2 39 - 6 - HB3 GLU 63 - HB3 PRO 43 lone 2 95 - 2 - HB3 GLU 63 - HB3 LYS 31 lone 2 66 - 3 - HB3 GLU 101 - HB3 PRO 43 lone 2 91 - 2 - HB3 GLN 89 - HB3 PRO 43 lone 2 81 - 2 - HG13 ILE 90 - HB3 PRO 43 lone 1 81 - 2 - HB2 GLU 54 - HB3 PRO 43 lone 1 75 - 2 - HB3 GLN 89 - HB3 LYS 31 lone 1 53 - 2 - HG3 PRO 100 - HB3 PRO 43 lone 1 65 - 2 - HG2 PRO 100 - HB3 PRO 43 lone 1 65 - 2 - HB2 GLU 54 - HB3 LYS 31 lone 1 49 - 2 - HB2 GLU 56 - HB3 LYS 31 lone 1 71 - 1 - HB3 GLU 101 - HB3 LYS 31 lone 1 62 - 1 - HG3 PRO 35 - HB3 LYS 31 lone 0 61 - 1 - HB2 GLU 110 - HB3 LYS 31 lone 0 48 - 1 - HG3 GLU 56 - HB3 LYS 31 lone 0 55 - 1 - Peak 1235 from cnoeabs.peaks (3.52, 1.48, 23.66 ppm; 4.71 A): 3 out of 12 assignments used, quality = 1.00: * HA PRO 43 + HG2 PRO 43 OK 100 100 - 100 - 3.8=100 HD2 PRO 43 + HG2 PRO 43 OK 97 97 - 100 - 2.3=100 HD2 PRO 43 + HG3 LYS 58 OK 53 85 - 63 - 1198=8, 2.3/1246=8...(33) HA PRO 43 - HG3 LYS 58 OK 43 90 - 48 - 3.8/1246=6, 3.6/1206=6...(21) HA GLU 56 - HG2 PRO 43 OK 38 77 - 50 - 1248/1.8=6, 1208/2.3=5...(20) HA VAL 76 - HG2 PRO 43 OK 32 100 - 32 - 1219/2.3=4, 3.6/7095=4...(12) HA THR 74 - HG2 PRO 43 OK 21 77 - 26 - 8497/2.3=3, 1248/1.8=3...(11) HA GLU 56 - HG3 LYS 58 OK 19 64 - 30 - 9560/5.0=5, 3.6/6740=5...(11) HA VAL 76 - HG3 LYS 58 lone 8 90 - 8 - 3.6/7095=2, 9922/5.0=1 HB2 SER 38 - HG2 PRO 43 lone 5 82 - 6 - HB2 SER 38 - HG3 LYS 58 lone 4 69 - 6 - ~9563=1 HA THR 74 - HG3 LYS 58 lone 4 64 - 6 - Peak 1236 from cnoeabs.peaks (0.58, 1.48, 23.66 ppm; 6.00 A): 5 out of 8 assignments used, quality = 1.00: * HB2 PRO 43 + HG2 PRO 43 OK 100 100 - 100 - 2.3=100 QD1 ILE 77 + HG2 PRO 43 OK 82 100 - 82 - 1244/1.8=14, 1228/2.3=10...(25) HB2 PRO 43 + HG3 LYS 58 OK 71 90 - 79 - 2.3/1246=9, 3.0/1206=8...(37) QD1 LEU 83 + HG2 PRO 43 OK 47 94 - 50 - 1244/1.8=7, ~11176=6...(16) QD2 LEU 83 + HG2 PRO 43 OK 46 91 - 50 - 1244/1.8=7, ~11176=6...(16) QD1 ILE 77 - HG3 LYS 58 OK 41 90 - 45 - ~2457=4, 2.1/2448=3...(23) QD2 LEU 83 - HG3 LYS 58 OK 39 77 - 50 - ~1789=4, 10578/3.9=4...(23) QD1 LEU 83 - HG3 LYS 58 OK 38 81 - 47 - ~1789=4, 3.8/9564=4...(20) Peak 1237 from cnoeabs.peaks (1.64, 1.48, 23.66 ppm; 3.65 A): 2 out of 22 assignments used, quality = 1.00: * HB3 PRO 43 + HG2 PRO 43 OK 100 100 - 100 - 2.3=100 HD2 LYS 58 + HG3 LYS 58 OK 79 79 - 100 - 3.0=100 HD2 LYS 58 - HG2 PRO 43 OK 43 92 - 47 - 1.8/1820=5, 3.0/1787=4...(28) HB3 PRO 43 - HG3 LYS 58 OK 42 90 - 47 - 2.3/1246=5, 3.0/1206=4...(25) HB2 ARG 44 - HG2 PRO 43 OK 40 92 - 44 - 3.0/9251=9, 3.9/6527=7...(18) HD2 LYS 31 - HG3 LYS 58 OK 32 82 - 39 - 1821/3.0=3, 3.0/1800=3...(20) HD3 LYS 31 - HG3 LYS 58 OK 32 82 - 39 - 1821/3.0=3, 3.0/1800=3...(20) HD3 LYS 31 - HG2 PRO 43 OK 32 95 - 33 - 1221/2.3=3, 1245/1.8=3...(19) HD2 LYS 31 - HG2 PRO 43 OK 32 95 - 33 - 1221/2.3=3, 1245/1.8=3...(19) HB2 LEU 55 - HG3 LYS 58 OK 28 52 - 55 - ~9563=4, 3.1/1795=4...(29) HB2 ARG 44 - HG3 LYS 58 OK 25 79 - 32 - 3.0/9251=4, 10899/3.9=3...(16) HB2 GLN 50 - HG3 LYS 58 OK 24 83 - 29 - ~9563=2, 3.0/9391=2...(15) HB3 LYS 31 - HG2 PRO 43 OK 21 75 - 27 - 1228/2.3=3, 1231/1.8=3...(13) HB ILE 28 - HG3 LYS 58 OK 18 77 - 24 - 755/1.8=4, 1821/3.0=1...(9) HB3 LYS 31 - HG3 LYS 58 OK 17 62 - 28 - 850/3.0=3, 3.0/1800=3...(11) HB2 LEU 70 - HG2 PRO 43 OK 16 68 - 23 - 1.8/1239=2, ~1207=2...(10) HB ILE 11 - HG3 LYS 58 OK 11 88 - 13 - ~8053=2 HB2 GLN 50 - HG2 PRO 43 OK 11 96 - 11 - HB2 LEU 70 - HG3 LYS 58 poor 6 55 - 11 - HB ILE 11 - HG2 PRO 43 lone 5 99 - 5 - HB2 LEU 55 - HG2 PRO 43 lone 4 63 - 6 - HB ILE 28 - HG2 PRO 43 lone 4 91 - 4 - Peak 1238 from cnoeabs.peaks (1.48, 1.48, 23.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 43 + HG2 PRO 43 OK 100 100 - 100 HG3 LYS 58 + HG3 LYS 58 OK 85 85 - 100 Peak 1239 from cnoeabs.peaks (1.92, 1.48, 23.66 ppm; 3.89 A): 3 out of 28 assignments used, quality = 1.00: * HG3 PRO 43 + HG2 PRO 43 OK 100 100 - 100 - 1.8=100 HG3 PRO 43 + HG3 LYS 58 OK 48 90 - 53 - 1246=9, 2.3/1206=5...(28) HB2 GLU 56 + HG2 PRO 43 OK 45 98 - 46 - 1712/2.3=5, 1207/2.3=5...(25) HB3 ARG 44 - HG2 PRO 43 OK 29 61 - 47 - 3.0/9251=10, 3.9/6527=7...(18) HG3 GLU 56 - HG2 PRO 43 OK 28 82 - 35 - 1734/2.3=4, 1207/2.3=3...(18) HB3 LEU 70 - HG2 PRO 43 OK 23 88 - 26 - 1207/2.3=3, 1199/2.3=3...(14) HB2 GLU 56 - HG3 LYS 58 OK 17 86 - 20 - 1710/4.0=7, 1717/5.0=3...(5) HB3 ARG 44 - HG3 LYS 58 OK 16 50 - 32 - 3.0/9251=4, 3.9/6527=3...(19) HB3 GLU 63 - HG3 LYS 58 OK 11 82 - 14 - ~9662=2, ~9677=2...(6) HG3 GLU 56 - HG3 LYS 58 poor 10 69 - 14 - 9529/4.0=5, 1739/5.0=3...(5) HB2 GLU 110 - HG3 LYS 58 poor 8 61 - 14 - 3.0/1794=2, ~1783=2...(6) HB3 LEU 70 - HG3 LYS 58 poor 8 75 - 10 - HG3 PRO 35 - HG2 PRO 43 lone 7 90 - 8 - 6528/4.8=2 HB2 GLU 110 - HG2 PRO 43 lone 5 73 - 6 - HG3 PRO 35 - HG3 LYS 58 lone 5 76 - 6 - ~9563=1 HB2 GLU 54 - HG3 LYS 58 lone 4 62 - 7 - 4.6/7109=2, 3.0/1622=1 HB3 GLU 63 - HG2 PRO 43 lone 4 95 - 4 - HG13 ILE 90 - HG3 LYS 58 lone 3 67 - 5 - HB3 GLU 101 - HG2 PRO 43 lone 2 91 - 3 - HB2 GLU 54 - HG2 PRO 43 lone 2 75 - 3 - HG13 ILE 90 - HG2 PRO 43 lone 2 81 - 3 - HB3 GLN 89 - HG2 PRO 43 lone 2 81 - 3 - HG3 PRO 100 - HG2 PRO 43 lone 2 65 - 3 - HG2 PRO 100 - HG2 PRO 43 lone 2 65 - 3 - HB3 GLU 101 - HG3 LYS 58 lone 1 77 - 1 - HB3 GLN 89 - HG3 LYS 58 lone 1 67 - 1 - HG2 PRO 100 - HG3 LYS 58 lone 1 53 - 1 - HG3 PRO 100 - HG3 LYS 58 lone 1 53 - 1 - Peak 1240 from cnoeabs.peaks (3.53, 1.48, 23.66 ppm; 4.50 A): 4 out of 12 assignments used, quality = 1.00: * HD2 PRO 43 + HG2 PRO 43 OK 100 100 - 100 - 2.3=100 HA PRO 43 + HG2 PRO 43 OK 97 97 - 100 - 3.8=100 HD2 PRO 43 + HG3 LYS 58 OK 55 90 - 61 - 1198=8, 2.3/1246=7...(32) HA GLU 56 + HG2 PRO 43 OK 45 96 - 48 - 1248/1.8=6, 1208/2.3=5...(20) HA PRO 43 - HG3 LYS 58 OK 38 85 - 45 - 3.8/1246=5, 3.6/1206=5...(21) HA VAL 76 - HG2 PRO 43 OK 30 99 - 30 - 8497/2.3=4, 3.6/7095=3...(12) HA THR 74 - HG2 PRO 43 OK 26 96 - 26 - 8497/2.3=4, 1248/1.8=3...(11) HA GLU 56 - HG3 LYS 58 OK 25 83 - 31 - 9560/5.0=7, 3.6/6740=5...(11) HA ILE 67 - HG3 LYS 58 OK 20 57 - 35 - 9560/5.0=4, ~9757=3...(17) HA ILE 67 - HG2 PRO 43 poor 8 70 - 12 - 2095/4.8=3, 1248/1.8=1 HA VAL 76 - HG3 LYS 58 lone 7 88 - 8 - 3.6/7095=1, 9922/5.0=1 HA THR 74 - HG3 LYS 58 lone 5 83 - 6 - 9560/5.0=1 Peak 1241 from cnoeabs.peaks (3.86, 1.48, 23.66 ppm; 4.66 A): 2 out of 18 assignments used, quality = 1.00: * HD3 PRO 43 + HG2 PRO 43 OK 100 100 - 100 - 2.3=100 HD3 PRO 43 + HG3 LYS 58 OK 57 90 - 63 - 1206=9, 2.3/1246=8...(33) HA ILE 61 - HG3 LYS 58 OK 41 52 - 80 - 4.2/9550=12, ~1784=9...(31) HA VAL 69 - HG2 PRO 43 OK 25 100 - 25 - 1249/1.8=5, 6530/4.8=5...(10) HA GLN 81 - HG2 PRO 43 OK 23 100 - 23 - 11173=5, 1249/1.8=4...(9) HB3 SER 107 - HG2 PRO 43 OK 14 98 - 14 - 1249/1.8=2, 1201/2.3=2...(8) HA VAL 69 - HG3 LYS 58 OK 12 90 - 13 - 9809/3.9=2, ~11217=2...(4) HB2 SER 107 - HG2 PRO 43 OK 10 79 - 13 - ~1249=2, 1249/1.8=2...(5) HA3 GLY 32 - HG2 PRO 43 poor 10 82 - 12 - ~6405=2, 1249/1.8=2...(5) HA ILE 61 - HG2 PRO 43 poor 9 63 - 14 - 4.2/9550=2, ~1908=1...(7) HA GLU 94 - HG2 PRO 43 lone 8 98 - 8 - 1249/1.8=1, 1201/2.3=1 HB3 SER 4 - HG2 PRO 43 lone 5 100 - 5 - HA GLU 94 - HG3 LYS 58 lone 5 86 - 6 - 10111/1.8=2 HA GLN 81 - HG3 LYS 58 lone 4 90 - 4 - HA3 GLY 32 - HG3 LYS 58 lone 2 69 - 3 - ~6407=2 HB3 SER 107 - HG3 LYS 58 lone 2 86 - 2 - HB3 SER 4 - HG3 LYS 58 lone 1 90 - 2 - HB2 SER 107 - HG3 LYS 58 lone 1 66 - 2 - Peak 1243 from cnoeabs.peaks (3.52, 1.92, 23.66 ppm; 5.18 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 43 + HG3 PRO 43 OK 100 100 - 100 - 3.8=100 HD2 PRO 43 + HG3 PRO 43 OK 97 97 - 100 - 2.3=100 HA GLU 56 - HG3 PRO 43 OK 42 77 - 54 - ~1199=5, 1208/2.3=5...(19) HA VAL 76 - HG3 PRO 43 OK 30 100 - 30 - 1219/2.3=5, 1235/1.8=3...(11) HA THR 74 - HG3 PRO 43 OK 21 77 - 27 - 8497/2.3=4, ~8499=3...(10) HB2 SER 38 - HG3 PRO 43 lone 5 82 - 6 - 1219/2.3=1 Peak 1244 from cnoeabs.peaks (0.58, 1.92, 23.66 ppm; 5.38 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 43 + HG3 PRO 43 OK 100 100 - 100 - 2.3=100 QD1 ILE 77 + HG3 PRO 43 OK 73 100 - 73 - 1228/2.3=10, ~2452=8...(24) QD1 LEU 83 - HG3 PRO 43 OK 37 94 - 39 - 1228/2.3=5, ~11176=5...(15) QD2 LEU 83 - HG3 PRO 43 OK 36 91 - 39 - 1228/2.3=5, ~11176=5...(15) Peak 1245 from cnoeabs.peaks (1.64, 1.92, 23.66 ppm; 4.57 A): 3 out of 11 assignments used, quality = 1.00: * HB3 PRO 43 + HG3 PRO 43 OK 100 100 - 100 - 2.3=100 HD2 LYS 58 + HG3 PRO 43 OK 55 92 - 60 - 3.0/1246=7, 1221/2.3=5...(31) HB2 ARG 44 + HG3 PRO 43 OK 50 92 - 55 - 3.9/6528=11, ~9251=9...(23) HD3 LYS 31 - HG3 PRO 43 OK 42 95 - 44 - 1221/2.3=4, ~1221=3...(28) HD2 LYS 31 - HG3 PRO 43 OK 42 95 - 44 - 1221/2.3=4, ~1221=3...(28) HB3 LYS 31 - HG3 PRO 43 OK 28 75 - 38 - 1228/2.3=4, 1231=3...(19) HB2 LEU 70 - HG3 PRO 43 OK 25 68 - 36 - ~1207=3, ~1199=3...(19) HB2 GLN 50 - HG3 PRO 43 OK 12 96 - 12 - 1221/2.3=1, ~9391=1, ~9564=1 HB ILE 11 - HG3 PRO 43 lone 8 99 - 7 - HB2 LEU 55 - HG3 PRO 43 lone 6 63 - 9 - 4.6/6723=2 HB ILE 28 - HG3 PRO 43 lone 5 91 - 5 - Peak 1246 from cnoeabs.peaks (1.48, 1.92, 23.66 ppm; 3.84 A): 3 out of 11 assignments used, quality = 1.00: * HG2 PRO 43 + HG3 PRO 43 OK 100 100 - 100 - 1.8=100 HB ILE 77 + HG3 PRO 43 OK 50 93 - 53 - 2436/2.3=8, 2429/2.3=5...(23) HG3 LYS 58 + HG3 PRO 43 OK 49 97 - 51 - 1239=6, 1206/2.3=5...(28) QB ALA 45 - HG3 PRO 43 OK 31 98 - 32 - 8293/2.3=6, ~9267=4...(12) HD2 LYS 13 - HG3 PRO 43 OK 12 100 - 12 - 1206/2.3=1, 1198/2.3=1 HD3 LYS 13 - HG3 PRO 43 OK 12 100 - 12 - 1206/2.3=1, 1198/2.3=1 HB2 LEU 109 - HG3 PRO 43 lone 8 100 - 8 - HB2 LEU 36 - HG3 PRO 43 lone 8 90 - 9 - QB ALA 57 - HG3 PRO 43 poor 7 59 - 12 - 2.9/6735=2, 8357=1, ~6734=1 HB3 LEU 51 - HG3 PRO 43 lone 7 100 - 7 - HB3 LYS 84 - HG3 PRO 43 lone 3 61 - 5 - Peak 1247 from cnoeabs.peaks (1.92, 1.92, 23.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 43 + HG3 PRO 43 OK 100 100 - 100 Peak 1248 from cnoeabs.peaks (3.53, 1.92, 23.66 ppm; 4.66 A): 3 out of 6 assignments used, quality = 1.00: * HD2 PRO 43 + HG3 PRO 43 OK 100 100 - 100 - 2.3=100 HA PRO 43 + HG3 PRO 43 OK 97 97 - 100 - 3.8=100 HA GLU 56 + HG3 PRO 43 OK 47 96 - 49 - 1208/2.3=5, ~1199=4...(19) HA VAL 76 - HG3 PRO 43 OK 25 99 - 25 - 8497/2.3=4, 1208/2.3=3...(10) HA THR 74 - HG3 PRO 43 OK 24 96 - 25 - 8497/2.3=4, 2338/1.8=3...(10) HA ILE 67 - HG3 PRO 43 OK 10 70 - 15 - 2095/4.8=3, 4.2/8432=1...(4) Peak 1249 from cnoeabs.peaks (3.86, 1.92, 23.66 ppm; 4.99 A): 1 out of 9 assignments used, quality = 1.00: * HD3 PRO 43 + HG3 PRO 43 OK 100 100 - 100 - 2.3=100 HA VAL 69 - HG3 PRO 43 OK 27 100 - 27 - 6530/4.8=5, 1201/2.3=4...(11) HA GLN 81 - HG3 PRO 43 OK 22 100 - 23 - 11173/1.8=6, 1201/2.3=4...(8) HB3 SER 107 - HG3 PRO 43 OK 14 98 - 14 - 1201/2.3=2, 1241/1.8=2...(8) HA3 GLY 32 - HG3 PRO 43 OK 11 82 - 13 - ~6405=2, ~855=2...(6) HB2 SER 107 - HG3 PRO 43 OK 10 79 - 13 - ~1201=2, 1201/2.3=2...(5) HA GLU 94 - HG3 PRO 43 lone 8 98 - 8 - 1201/2.3=1, 1241/1.8=1...(4) HA ILE 61 - HG3 PRO 43 poor 7 63 - 12 - ~1908=1, 1201/2.3=1...(6) HB3 SER 4 - HG3 PRO 43 lone 5 100 - 5 - Peak 1251 from cnoeabs.peaks (7.59, 3.77, 59.38 ppm; 3.46 A): 1 out of 6 assignments used, quality = 1.00: * H ARG 44 + HA ARG 44 OK 100 100 - 100 - 3.0=100 H ASN 68 - HA ARG 44 OK 25 100 - 25 - 1260/3.0=5, 1269/3.0=5...(10) H GLN 86 - HA ARG 44 lone 5 70 - 7 - 4.6/1259=2 H GLN 49 - HA ARG 44 lone 3 87 - 4 - HD21 ASN 78 - HA ARG 44 lone 2 77 - 2 - HE21 GLN 19 - HA ARG 44 lone 2 63 - 2 - Peak 1252 from cnoeabs.peaks (3.77, 3.77, 59.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 1253 from cnoeabs.peaks (1.62, 3.77, 59.38 ppm; 3.12 A): 1 out of 13 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 - 100 - 3.0=100 HB3 PRO 43 - HA ARG 44 OK 40 92 - 44 - 2.3/9251=7, 6526/3.0=6...(14) HD2 LYS 58 - HA ARG 44 OK 21 100 - 21 - 3.0/9251=3, 1271/3.0=2...(8) HD3 LYS 31 - HA ARG 44 OK 13 100 - 13 - 1271/3.0=1, 6532/3.0=1 HD2 LYS 31 - HA ARG 44 OK 13 100 - 13 - 1271/3.0=1, 6532/3.0=1 HG13 ILE 67 - HA ARG 44 OK 11 88 - 13 - ~2123=2, ~2139=2...(5) HB2 GLN 50 - HA ARG 44 lone 7 100 - 7 - 6542/3.6=2 HB3 LYS 13 - HA ARG 44 lone 5 91 - 6 - 6542/3.6=1 HB2 LEU 70 - HA ARG 44 lone 4 96 - 4 - HB ILE 11 - HA ARG 44 lone 3 99 - 3 - HB ILE 28 - HA ARG 44 lone 3 100 - 3 - HB2 LEU 55 - HA ARG 44 lone 2 95 - 3 - HB2 ARG 66 - HA ARG 44 lone 2 73 - 3 - Peak 1254 from cnoeabs.peaks (1.89, 3.77, 59.38 ppm; 3.23 A): 1 out of 12 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 - 100 - 3.0=100 HG3 PRO 35 - HA ARG 44 OK 31 96 - 33 - 1015=5, 1263/3.0=4...(17) HG3 PRO 43 - HA ARG 44 OK 29 61 - 48 - 1.8/9251=8, 2.3/1253=6...(15) HB2 GLN 89 - HA ARG 44 OK 10 84 - 12 - 1270=2, 1263/3.0=2...(4) HG3 GLU 56 - HA ARG 44 lone 9 99 - 9 - 6533/3.0=2, ~10896=1, 1263/3.0=1 HB2 GLU 56 - HA ARG 44 poor 8 84 - 10 - 6533/3.0=1, 1263/3.0=1, ~10896=1 HB3 GLN 96 - HA ARG 44 lone 6 98 - 6 - HB VAL 103 - HA ARG 44 lone 4 96 - 4 - HB2 LEU 17 - HA ARG 44 lone 3 84 - 4 - HB2 GLU 110 - HA ARG 44 lone 3 100 - 3 - HB3 LEU 12 - HA ARG 44 lone 2 90 - 2 - HB VAL 76 - HA ARG 44 lone 2 59 - 2 - Peak 1255 from cnoeabs.peaks (1.57, 3.77, 59.38 ppm; 2.96 A): 2 out of 14 assignments used, quality = 0.92: * HG2 ARG 44 + HA ARG 44 OK 72 100 - 72 - 4.0=41, 1.8/1288=9...(24) HG3 ARG 44 + HA ARG 44 OK 72 100 - 72 - 4.0=41, 1.8/1279=9...(24) HG13 ILE 67 - HA ARG 44 poor 10 85 - 11 - 6534/3.0=2, ~2123=2...(5) HB3 LYS 58 - HA ARG 44 lone 9 92 - 10 - 3.0/9251=2, 1265/3.0=1 HG LEU 36 - HA ARG 44 lone 5 100 - 5 - HB3 LEU 83 - HA ARG 44 lone 4 96 - 4 - HB3 LYS 13 - HA ARG 44 lone 4 82 - 5 - 6544/3.6=1 HG13 ILE 77 - HA ARG 44 lone 4 100 - 4 - HB3 LEU 109 - HA ARG 44 lone 4 94 - 4 - HB2 ARG 66 - HA ARG 44 lone 3 96 - 3 - QB ALA 62 - HA ARG 44 lone 2 100 - 2 - HB2 LEU 70 - HA ARG 44 lone 2 71 - 3 - HG LEU 109 - HA ARG 44 lone 2 61 - 3 - HB2 LEU 55 - HA ARG 44 lone 1 75 - 2 - Peak 1256 from cnoeabs.peaks (1.57, 3.77, 59.38 ppm; 2.96 A): 2 out of 14 assignments used, quality = 0.92: * HG3 ARG 44 + HA ARG 44 OK 72 100 - 72 - 4.0=41, 1.8/1279=9...(24) HG2 ARG 44 + HA ARG 44 OK 72 100 - 72 - 4.0=41, 1.8/1288=9...(24) HG13 ILE 67 - HA ARG 44 poor 9 82 - 11 - 6534/3.0=2, ~2123=2...(5) HB3 LYS 58 - HA ARG 44 lone 9 94 - 10 - 3.0/9251=2, 1265/3.0=1 HG LEU 36 - HA ARG 44 lone 6 100 - 5 - HB3 LEU 83 - HA ARG 44 lone 4 97 - 4 - HB3 LYS 13 - HA ARG 44 lone 4 79 - 5 - 6544/3.6=1 HG13 ILE 77 - HA ARG 44 lone 4 100 - 4 - HB3 LEU 109 - HA ARG 44 lone 4 96 - 4 - HB2 ARG 66 - HA ARG 44 lone 3 94 - 3 - QB ALA 62 - HA ARG 44 lone 2 100 - 2 - HB2 LEU 70 - HA ARG 44 lone 2 68 - 3 - HG LEU 109 - HA ARG 44 lone 2 65 - 3 - HB2 LEU 55 - HA ARG 44 lone 1 71 - 2 - Peak 1257 from cnoeabs.peaks (2.97, 3.77, 59.38 ppm; 4.12 A): 2 out of 14 assignments used, quality = 0.98: * HD2 ARG 44 + HA ARG 44 OK 85 100 - 85 - 5.4=44, 3.0/1256=15...(19) HD3 ARG 44 + HA ARG 44 OK 85 100 - 85 - 5.4=44, 3.0/1256=15...(19) HB3 ASN 68 - HA ARG 44 OK 25 68 - 38 - 3.8/1251=5, ~10901=5...(19) HB2 ASN 68 - HA ARG 44 OK 25 68 - 38 - 3.8/1251=5, ~10901=5...(19) HE3 LYS 31 - HA ARG 44 OK 17 82 - 20 - 3.0/1253=2, 3.0/1253=2...(6) HE2 LYS 31 - HA ARG 44 OK 17 82 - 20 - 3.0/1253=2, 3.0/1253=2...(6) HE3 LYS 58 - HA ARG 44 OK 16 68 - 24 - 3.9/9251=4, 3.0/1253=4...(14) HB2 TRP 60 - HA ARG 44 lone 3 100 - 3 - HB3 PHE 104 - HA ARG 44 lone 3 71 - 4 - HB2 PHE 104 - HA ARG 44 lone 2 68 - 4 - HB3 ASP 82 - HA ARG 44 lone 2 81 - 3 - HB2 ASN 71 - HA ARG 44 lone 2 88 - 2 - HE2 LYS 52 - HA ARG 44 lone 2 88 - 2 - HB3 HIS 111 - HA ARG 44 lone 1 92 - 1 - Peak 1258 from cnoeabs.peaks (2.97, 3.77, 59.38 ppm; 4.12 A): 2 out of 14 assignments used, quality = 0.98: * HD3 ARG 44 + HA ARG 44 OK 85 100 - 85 - 5.4=44, 3.0/1256=15...(19) HD2 ARG 44 + HA ARG 44 OK 85 100 - 85 - 5.4=44, 3.0/1256=15...(19) HB3 ASN 68 - HA ARG 44 OK 26 70 - 38 - 3.8/1251=5, ~10901=5...(19) HB2 ASN 68 - HA ARG 44 OK 26 70 - 38 - 3.8/1251=5, ~10901=5...(19) HE3 LYS 58 - HA ARG 44 OK 16 70 - 24 - 3.9/9251=4, 3.0/1253=4...(14) HE3 LYS 31 - HA ARG 44 OK 16 81 - 20 - 3.0/1253=2, 3.0/1253=2...(6) HE2 LYS 31 - HA ARG 44 OK 16 81 - 20 - 3.0/1253=2, 3.0/1253=2...(6) HB2 TRP 60 - HA ARG 44 lone 3 100 - 3 - HB3 PHE 104 - HA ARG 44 lone 3 70 - 4 - HB2 PHE 104 - HA ARG 44 lone 2 65 - 4 - HB3 ASP 82 - HA ARG 44 lone 2 79 - 3 - HB2 ASN 71 - HA ARG 44 lone 2 87 - 2 - HE2 LYS 52 - HA ARG 44 lone 2 87 - 2 - HB3 HIS 111 - HA ARG 44 lone 1 91 - 1 - Peak 1259 from cnoeabs.peaks (8.73, 3.77, 59.38 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 45 + HA ARG 44 OK 100 100 - 100 - 3.6=100 H ASN 85 - HA ARG 44 OK 20 71 - 27 - 6538/3.0=6, 1268/3.0=5...(8) Peak 1260 from cnoeabs.peaks (7.59, 1.62, 30.40 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: * H ARG 44 + HB2 ARG 44 OK 100 100 - 100 - 3.9=100 H ASN 68 + HB2 ARG 44 OK 47 100 - 47 - 1269/1.8=9, 1251/3.0=7...(12) H GLN 86 - HB2 ARG 44 poor 8 70 - 12 - 4.6/1268=4, 1269/1.8=2...(4) H GLN 49 - HB2 ARG 44 lone 7 87 - 8 - 3.9/10897=1, 1269/1.8=1 HE21 GLN 19 - HB2 ARG 44 lone 5 63 - 8 - 3.5/10896=2, 4.5/10897=1 HD21 ASN 78 - HB2 ARG 44 lone 3 77 - 4 - Peak 1261 from cnoeabs.peaks (3.77, 1.62, 30.40 ppm; 3.94 A): 1 out of 8 assignments used, quality = 1.00: * HA ARG 44 + HB2 ARG 44 OK 100 100 - 100 - 3.0=100 HD3 PRO 35 - HB2 ARG 44 OK 42 94 - 45 - 1270/1.8=8, 2.3/1263=6...(21) HA TRP 80 - HB2 ARG 44 OK 11 100 - 11 - 1270/1.8=2, 9997/2.9=2...(4) HA LYS 84 - HB2 ARG 44 lone 7 65 - 10 - 3.6/1268=4, 1270/1.8=1 HA3 GLY 97 - HB2 ARG 44 lone 6 100 - 6 - 1270/1.8=1 HB2 PHE 79 - HB2 ARG 44 lone 6 92 - 6 - 6531/3.9=1, 1270/1.8=1 HB3 TRP 16 - HB2 ARG 44 lone 5 99 - 5 - HB2 SER 34 - HB2 ARG 44 lone 4 77 - 5 - 1270/1.8=1 Peak 1262 from cnoeabs.peaks (1.62, 1.62, 30.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1263 from cnoeabs.peaks (1.89, 1.62, 30.40 ppm; 3.27 A): 1 out of 12 assignments used, quality = 1.00: * HB3 ARG 44 + HB2 ARG 44 OK 100 100 - 100 - 1.8=100 HG3 PRO 35 - HB2 ARG 44 OK 32 96 - 34 - 2.3/1261=5, 1254/3.0=4...(20) HG3 PRO 43 - HB2 ARG 44 OK 20 61 - 33 - ~9251=4, 4.8/6532=4...(18) HB2 GLN 89 - HB2 ARG 44 OK 14 84 - 17 - 1271=2, 3.0/10897=2...(6) HG3 GLU 56 - HB2 ARG 44 OK 12 99 - 12 - 1.8/10896=2, 6533/3.9=1 HB2 GLU 56 - HB2 ARG 44 OK 10 84 - 12 - 3.0/10896=2, 6533/3.9=1 HB3 GLN 96 - HB2 ARG 44 lone 7 98 - 7 - 3.0/10897=1 HB VAL 103 - HB2 ARG 44 lone 6 96 - 6 - HB2 LEU 17 - HB2 ARG 44 lone 5 84 - 6 - 1.8/10896=1 HB2 GLU 110 - HB2 ARG 44 lone 3 100 - 3 - HB3 LEU 12 - HB2 ARG 44 lone 3 90 - 3 - HB VAL 76 - HB2 ARG 44 lone 1 59 - 2 - Peak 1264 from cnoeabs.peaks (1.57, 1.62, 30.40 ppm; 3.13 A): 2 out of 14 assignments used, quality = 1.00: * HG2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 - 2.9=100 HG3 ARG 44 + HB2 ARG 44 OK 100 100 - 100 - 2.9=100 HB3 LYS 58 - HB2 ARG 44 OK 16 92 - 18 - 4.8/10899=2, 1274/1.8=1...(7) HG LEU 36 - HB2 ARG 44 lone 10 100 - 10 - 2.1/10871=1, 2.1/10872=1 HG13 ILE 67 - HB2 ARG 44 poor 9 85 - 10 - 6534/3.9=2, 1255/3.0=1 HB2 ARG 66 - HB2 ARG 44 lone 6 96 - 6 - HB3 LYS 13 - HB2 ARG 44 lone 6 82 - 7 - 6544/4.1=1 HG13 ILE 77 - HB2 ARG 44 lone 4 100 - 4 - HB3 LEU 83 - HB2 ARG 44 lone 4 96 - 4 - HB3 LEU 109 - HB2 ARG 44 lone 4 94 - 4 - QB ALA 62 - HB2 ARG 44 lone 3 100 - 3 - HB2 LEU 70 - HB2 ARG 44 lone 3 71 - 4 - HB2 LEU 55 - HB2 ARG 44 lone 2 75 - 3 - HG LEU 109 - HB2 ARG 44 lone 2 61 - 3 - Peak 1265 from cnoeabs.peaks (1.57, 1.62, 30.40 ppm; 3.13 A): 2 out of 14 assignments used, quality = 1.00: * HG3 ARG 44 + HB2 ARG 44 OK 100 100 - 100 - 2.9=100 HG2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 - 2.9=100 HB3 LYS 58 - HB2 ARG 44 OK 16 94 - 18 - 4.8/10899=2, 1274/1.8=1...(7) HG LEU 36 - HB2 ARG 44 lone 10 100 - 10 - 2.1/10871=1, 2.1/10872=1 HG13 ILE 67 - HB2 ARG 44 poor 9 82 - 10 - 6534/3.9=2, 1255/3.0=1 HB2 ARG 66 - HB2 ARG 44 lone 6 94 - 6 - HB3 LYS 13 - HB2 ARG 44 lone 5 79 - 7 - 6544/4.1=1 HB3 LEU 83 - HB2 ARG 44 lone 4 97 - 4 - HG13 ILE 77 - HB2 ARG 44 lone 4 100 - 4 - HB3 LEU 109 - HB2 ARG 44 lone 4 96 - 4 - QB ALA 62 - HB2 ARG 44 lone 3 100 - 3 - HB2 LEU 70 - HB2 ARG 44 lone 3 68 - 4 - HB2 LEU 55 - HB2 ARG 44 lone 2 71 - 3 - HG LEU 109 - HB2 ARG 44 lone 2 65 - 3 - Peak 1266 from cnoeabs.peaks (2.97, 1.62, 30.40 ppm; 3.84 A): 2 out of 14 assignments used, quality = 1.00: * HD2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 - 3.5=100 HD3 ARG 44 + HB2 ARG 44 OK 100 100 - 100 - 3.5=100 HB3 ASN 68 - HB2 ARG 44 OK 19 68 - 28 - 3.8/1260=6, ~10902=5...(11) HB2 ASN 68 - HB2 ARG 44 OK 19 68 - 28 - 3.8/1260=6, ~10902=5...(11) HE3 LYS 58 - HB2 ARG 44 OK 18 68 - 26 - 3.0/1821=2, 1.8/1832=2...(15) HE3 LYS 31 - HB2 ARG 44 OK 14 82 - 17 - 1275/1.8=2, 1257/3.0=2...(5) HE2 LYS 31 - HB2 ARG 44 OK 14 82 - 17 - 1275/1.8=2, 1257/3.0=2...(5) HB2 TRP 60 - HB2 ARG 44 lone 4 100 - 4 - HB2 ASN 71 - HB2 ARG 44 lone 2 88 - 2 - HB3 PHE 104 - HB2 ARG 44 lone 2 71 - 3 - HB2 PHE 104 - HB2 ARG 44 lone 2 68 - 3 - HE2 LYS 52 - HB2 ARG 44 lone 2 88 - 2 - HB3 ASP 82 - HB2 ARG 44 lone 1 81 - 2 - HB3 HIS 111 - HB2 ARG 44 lone 1 92 - 1 - Peak 1267 from cnoeabs.peaks (2.97, 1.62, 30.40 ppm; 3.84 A): 2 out of 14 assignments used, quality = 1.00: * HD3 ARG 44 + HB2 ARG 44 OK 100 100 - 100 - 3.5=100 HD2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 - 3.5=100 HB3 ASN 68 - HB2 ARG 44 OK 19 70 - 28 - 3.8/1260=6, ~10902=5...(11) HB2 ASN 68 - HB2 ARG 44 OK 19 70 - 28 - 3.8/1260=6, ~10902=5...(11) HE3 LYS 58 - HB2 ARG 44 OK 18 70 - 26 - 3.0/1821=2, 1.8/1832=2...(15) HE3 LYS 31 - HB2 ARG 44 OK 14 81 - 17 - 1275/1.8=2, 1257/3.0=2...(5) HE2 LYS 31 - HB2 ARG 44 OK 14 81 - 17 - 1275/1.8=2, 1257/3.0=2...(5) HB2 TRP 60 - HB2 ARG 44 lone 4 100 - 4 - HB2 ASN 71 - HB2 ARG 44 lone 2 87 - 2 - HB3 PHE 104 - HB2 ARG 44 lone 2 70 - 3 - HB2 PHE 104 - HB2 ARG 44 lone 2 65 - 3 - HE2 LYS 52 - HB2 ARG 44 lone 2 87 - 2 - HB3 ASP 82 - HB2 ARG 44 lone 1 79 - 2 - HB3 HIS 111 - HB2 ARG 44 lone 1 91 - 1 - Peak 1268 from cnoeabs.peaks (8.73, 1.62, 30.40 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 45 + HB2 ARG 44 OK 100 100 - 100 - 4.1=100 H ASN 85 - HB2 ARG 44 OK 25 71 - 34 - 1277/1.8=7, 1259/3.0=6...(10) Peak 1269 from cnoeabs.peaks (7.59, 1.89, 30.40 ppm; 3.68 A): 2 out of 12 assignments used, quality = 0.95: * H ARG 44 + HB3 ARG 44 OK 93 100 - 93 - 3.9=84, 6538/4.1=16...(13) H ASN 68 + HB3 ARG 44 OK 33 100 - 33 - 1260/1.8=8, 1251/3.0=5...(10) H ARG 44 - HB2 GLN 89 lone 8 84 - 9 - 3.0/1270=2, 6533=2...(4) H GLN 86 - HB3 ARG 44 lone 6 70 - 8 - 4.6/1277=3, 1260/1.8=1 H GLN 86 - HB2 GLN 89 lone 5 51 - 9 - H GLN 49 - HB3 ARG 44 lone 4 87 - 5 - 1260/1.8=1 H ASN 68 - HB2 GLN 89 lone 4 84 - 4 - HE21 GLN 19 - HB2 GLN 89 lone 3 47 - 6 - H GLN 49 - HB2 GLN 89 lone 2 67 - 4 - HE21 GLN 19 - HB3 ARG 44 lone 2 63 - 4 - HD21 ASN 78 - HB3 ARG 44 lone 2 77 - 3 - HD21 ASN 78 - HB2 GLN 89 lone 1 58 - 2 - Peak 1270 from cnoeabs.peaks (3.77, 1.89, 30.40 ppm; 3.57 A): 1 out of 16 assignments used, quality = 1.00: * HA ARG 44 + HB3 ARG 44 OK 100 100 - 100 - 3.0=100 HD3 PRO 35 - HB3 ARG 44 OK 41 94 - 44 - 1261/1.8=7, 973=6...(20) HA ARG 44 - HB2 GLN 89 OK 12 84 - 15 - 1254=2, ~10897=2...(5) HA TRP 80 - HB3 ARG 44 lone 9 100 - 9 - 1261/1.8=2, 9997/2.9=2...(4) HA3 GLY 97 - HB2 GLN 89 lone 6 84 - 7 - 3.0/7234=2, 2682/4.5=1 HA3 GLY 97 - HB3 ARG 44 lone 5 100 - 5 - 1261/1.8=1 HB2 SER 34 - HB3 ARG 44 lone 5 77 - 7 - 4.9/973=2, 4.9/965=2 HA LYS 84 - HB3 ARG 44 lone 5 65 - 8 - 3.6/1277=3, 1261/1.8=1 HB2 PHE 79 - HB3 ARG 44 lone 5 92 - 5 - 1261/1.8=1 HB3 TRP 16 - HB3 ARG 44 lone 4 99 - 4 - HD3 PRO 35 - HB2 GLN 89 lone 1 74 - 2 - HA LYS 84 - HB2 GLN 89 lone 1 48 - 3 - HA TRP 80 - HB2 GLN 89 lone 1 84 - 1 - HB2 SER 34 - HB2 GLN 89 lone 1 58 - 1 - HB2 PHE 79 - HB2 GLN 89 lone 1 72 - 1 - HB3 TRP 16 - HB2 GLN 89 lone 1 81 - 1 - Peak 1271 from cnoeabs.peaks (1.62, 1.89, 30.40 ppm; 2.95 A): 1 out of 26 assignments used, quality = 1.00: * HB2 ARG 44 + HB3 ARG 44 OK 100 100 - 100 - 1.8=100 HB3 PRO 43 - HB3 ARG 44 OK 29 92 - 32 - 3.7/1269=8, 1253/3.0=4...(11) HD2 LYS 58 - HB3 ARG 44 OK 23 100 - 23 - 3.0/10902=3, 1253/3.0=2...(9) HD2 LYS 31 - HB3 ARG 44 OK 13 100 - 13 - 1253/3.0=1 HD3 LYS 31 - HB3 ARG 44 OK 13 100 - 13 - 1253/3.0=1 HB2 ARG 44 - HB2 GLN 89 OK 12 84 - 14 - 1263=2, 10897/3.0=2...(4) HB2 GLN 50 - HB3 ARG 44 lone 7 100 - 7 - 6542/4.1=1 HG13 ILE 67 - HB3 ARG 44 lone 7 88 - 7 - 6532/3.9=1, 1253/3.0=1 HB3 LYS 13 - HB3 ARG 44 lone 6 91 - 6 - HB ILE 11 - HB3 ARG 44 lone 5 99 - 5 - HB2 LEU 70 - HB3 ARG 44 lone 3 96 - 3 - HB2 LEU 55 - HB3 ARG 44 lone 3 95 - 3 - HB ILE 28 - HB3 ARG 44 lone 3 100 - 3 - HB2 ARG 66 - HB3 ARG 44 lone 3 73 - 3 - HB ILE 11 - HB2 GLN 89 lone 2 81 - 2 - HB3 PRO 43 - HB2 GLN 89 lone 1 72 - 2 - HB2 LEU 70 - HB2 GLN 89 lone 1 77 - 2 - HD2 LYS 58 - HB2 GLN 89 lone 1 84 - 1 - HB ILE 28 - HB2 GLN 89 lone 1 84 - 1 - HD2 LYS 31 - HB2 GLN 89 lone 1 84 - 1 - HD3 LYS 31 - HB2 GLN 89 lone 1 84 - 1 - HG13 ILE 67 - HB2 GLN 89 lone 1 68 - 1 - HB3 LYS 13 - HB2 GLN 89 lone 1 71 - 1 - HB2 LEU 55 - HB2 GLN 89 lone 1 75 - 1 - HB2 GLN 50 - HB2 GLN 89 lone 1 83 - 1 - HB2 ARG 66 - HB2 GLN 89 lone 0 55 - 1 - Peak 1272 from cnoeabs.peaks (1.89, 1.89, 30.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 HB2 GLN 89 + HB2 GLN 89 OK 64 64 - 100 Peak 1273 from cnoeabs.peaks (1.57, 1.89, 30.40 ppm; 2.97 A): 2 out of 28 assignments used, quality = 1.00: * HG2 ARG 44 + HB3 ARG 44 OK 100 100 - 100 - 2.9=100 HG3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 - 2.9=100 HB3 LYS 58 - HB3 ARG 44 OK 11 92 - 12 - 1265/1.8=2, 4.8/10902=2 HG2 ARG 44 - HB2 GLN 89 poor 9 84 - 10 - 2.9/1263=1, ~10897=1, 1281=1 HG3 ARG 44 - HB2 GLN 89 poor 9 84 - 10 - 2.9/1263=1, ~10897=1, 1290=1 HG LEU 36 - HB3 ARG 44 lone 7 100 - 7 - 1265/1.8=1 HG13 ILE 67 - HB3 ARG 44 lone 6 85 - 7 - 6534/3.9=2, 1255/3.0=1 HB3 LYS 13 - HB3 ARG 44 lone 5 82 - 6 - HB2 ARG 66 - HB3 ARG 44 lone 4 96 - 4 - HG13 ILE 77 - HB3 ARG 44 lone 4 100 - 4 - QB ALA 62 - HB2 GLN 89 lone 4 84 - 4 - HB3 LEU 83 - HB3 ARG 44 lone 4 96 - 4 - HB3 LEU 109 - HB3 ARG 44 lone 3 94 - 3 - HB3 LEU 83 - HB2 GLN 89 lone 3 76 - 4 - ~10581=1 QB ALA 62 - HB3 ARG 44 lone 3 100 - 3 - HB2 LEU 70 - HB3 ARG 44 lone 2 71 - 3 - HB2 LEU 55 - HB3 ARG 44 lone 2 75 - 2 - HG LEU 109 - HB3 ARG 44 lone 2 61 - 2 - HG13 ILE 77 - HB2 GLN 89 lone 1 84 - 2 - HB3 LEU 109 - HB2 GLN 89 lone 1 74 - 1 - HG LEU 36 - HB2 GLN 89 lone 1 82 - 1 - HG13 ILE 67 - HB2 GLN 89 lone 1 65 - 1 - HB2 LEU 70 - HB2 GLN 89 lone 1 53 - 1 - HB2 ARG 66 - HB2 GLN 89 lone 1 76 - 1 - HB3 LYS 13 - HB2 GLN 89 lone 1 62 - 1 - HB3 LYS 58 - HB2 GLN 89 lone 1 72 - 1 - HB2 LEU 55 - HB2 GLN 89 lone 0 56 - 1 - HG LEU 109 - HB2 GLN 89 lone 0 45 - 1 - Peak 1274 from cnoeabs.peaks (1.57, 1.89, 30.40 ppm; 2.97 A): 2 out of 28 assignments used, quality = 1.00: * HG3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 - 2.9=100 HG2 ARG 44 + HB3 ARG 44 OK 100 100 - 100 - 2.9=100 HB3 LYS 58 - HB3 ARG 44 OK 11 94 - 12 - 1265/1.8=2, 4.8/10902=2 HG3 ARG 44 - HB2 GLN 89 poor 9 84 - 10 - 2.9/1263=1, ~10897=1, 1290=1 HG2 ARG 44 - HB2 GLN 89 poor 9 84 - 10 - 2.9/1263=1, ~10897=1, 1281=1 HG LEU 36 - HB3 ARG 44 lone 7 100 - 7 - 1265/1.8=1 HG13 ILE 67 - HB3 ARG 44 lone 6 82 - 7 - 6534/3.9=2, 1255/3.0=1 HB3 LYS 13 - HB3 ARG 44 lone 5 79 - 6 - HB2 ARG 66 - HB3 ARG 44 lone 4 94 - 4 - HG13 ILE 77 - HB3 ARG 44 lone 4 100 - 4 - QB ALA 62 - HB2 GLN 89 lone 4 83 - 4 - HB3 LEU 83 - HB3 ARG 44 lone 4 97 - 4 - HB3 LEU 109 - HB3 ARG 44 lone 3 96 - 3 - HB3 LEU 83 - HB2 GLN 89 lone 3 78 - 4 - ~10581=1 QB ALA 62 - HB3 ARG 44 lone 3 100 - 3 - HB2 LEU 70 - HB3 ARG 44 lone 2 68 - 3 - HB2 LEU 55 - HB3 ARG 44 lone 2 71 - 2 - HG LEU 109 - HB3 ARG 44 lone 2 65 - 2 - HG13 ILE 77 - HB2 GLN 89 lone 1 84 - 2 - HB3 LEU 109 - HB2 GLN 89 lone 1 76 - 2 - HG LEU 36 - HB2 GLN 89 lone 1 83 - 1 - HG13 ILE 67 - HB2 GLN 89 lone 1 62 - 1 - HB2 ARG 66 - HB2 GLN 89 lone 1 74 - 1 - HB2 LEU 70 - HB2 GLN 89 lone 1 50 - 1 - HB3 LYS 13 - HB2 GLN 89 lone 1 59 - 1 - HB3 LYS 58 - HB2 GLN 89 lone 1 74 - 1 - HB2 LEU 55 - HB2 GLN 89 lone 0 53 - 1 - HG LEU 109 - HB2 GLN 89 lone 0 48 - 1 - Peak 1275 from cnoeabs.peaks (2.97, 1.89, 30.40 ppm; 3.80 A): 2 out of 28 assignments used, quality = 1.00: * HD2 ARG 44 + HB3 ARG 44 OK 100 100 - 100 - 3.5=100 HD3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 - 3.5=100 HB2 ASN 68 - HB3 ARG 44 OK 18 68 - 27 - 3.8/1269=5, ~10899=5...(11) HB3 ASN 68 - HB3 ARG 44 OK 18 68 - 27 - 3.8/1269=5, ~10899=5...(11) HE2 LYS 31 - HB3 ARG 44 OK 15 82 - 18 - 3.0/1271=2, 3.0/1271=2...(6) HE3 LYS 31 - HB3 ARG 44 OK 15 82 - 18 - 3.0/1271=2, 3.0/1271=2...(6) HE3 LYS 58 - HB3 ARG 44 OK 14 68 - 21 - 3.0/1271=4, 1267/1.8=2...(9) HD2 ARG 44 - HB2 GLN 89 lone 8 84 - 9 - 3.5/1263=2, 3.0/1274=1...(4) HD3 ARG 44 - HB2 GLN 89 lone 8 84 - 9 - 3.5/1263=2, 3.0/1274=1...(4) HB2 TRP 60 - HB2 GLN 89 lone 6 84 - 8 - 1880/3.0=2, ~1890=1 HB2 TRP 60 - HB3 ARG 44 lone 3 100 - 3 - HB2 ASN 71 - HB2 GLN 89 lone 3 68 - 4 - 2255/3.0=1 HB3 PHE 104 - HB3 ARG 44 lone 2 71 - 3 - HB2 ASN 71 - HB3 ARG 44 lone 2 88 - 2 - HB2 PHE 104 - HB3 ARG 44 lone 2 68 - 3 - HB3 ASN 68 - HB2 GLN 89 lone 2 50 - 3 - HB2 ASN 68 - HB2 GLN 89 lone 2 50 - 3 - HE2 LYS 52 - HB3 ARG 44 lone 2 88 - 2 - HB3 ASP 82 - HB3 ARG 44 lone 1 81 - 2 - HE3 LYS 31 - HB2 GLN 89 lone 1 62 - 2 - HE2 LYS 31 - HB2 GLN 89 lone 1 62 - 2 - HE2 LYS 52 - HB2 GLN 89 lone 1 68 - 2 - HB3 HIS 111 - HB3 ARG 44 lone 1 92 - 1 - HE3 LYS 58 - HB2 GLN 89 lone 1 50 - 2 - HB3 PHE 104 - HB2 GLN 89 lone 1 53 - 2 - HB2 PHE 104 - HB2 GLN 89 lone 1 50 - 2 - HB3 HIS 111 - HB2 GLN 89 lone 0 72 - 1 - HB3 ASP 82 - HB2 GLN 89 lone 0 61 - 1 - Peak 1276 from cnoeabs.peaks (2.97, 1.89, 30.40 ppm; 3.80 A): 2 out of 28 assignments used, quality = 1.00: * HD3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 - 3.5=100 HD2 ARG 44 + HB3 ARG 44 OK 100 100 - 100 - 3.5=100 HB3 ASN 68 - HB3 ARG 44 OK 19 70 - 27 - 3.8/1269=5, ~10899=5...(11) HB2 ASN 68 - HB3 ARG 44 OK 19 70 - 27 - 3.8/1269=5, ~10899=5...(11) HE2 LYS 31 - HB3 ARG 44 OK 15 81 - 18 - 3.0/1271=2, 3.0/1271=2...(6) HE3 LYS 31 - HB3 ARG 44 OK 15 81 - 18 - 3.0/1271=2, 3.0/1271=2...(6) HE3 LYS 58 - HB3 ARG 44 OK 15 70 - 21 - 3.0/1271=4, 1267/1.8=2...(9) HD3 ARG 44 - HB2 GLN 89 lone 8 84 - 9 - 3.5/1263=2, 3.0/1274=1...(4) HD2 ARG 44 - HB2 GLN 89 lone 8 84 - 9 - 3.5/1263=2, 3.0/1274=1...(4) HB2 TRP 60 - HB2 GLN 89 lone 6 83 - 8 - 1880/3.0=2, ~1890=1 HB2 TRP 60 - HB3 ARG 44 lone 3 100 - 3 - HB2 ASN 71 - HB2 GLN 89 lone 3 67 - 4 - 2255/3.0=1 HB3 PHE 104 - HB3 ARG 44 lone 2 70 - 3 - HB2 ASN 71 - HB3 ARG 44 lone 2 87 - 2 - HB2 PHE 104 - HB3 ARG 44 lone 2 65 - 3 - HB3 ASN 68 - HB2 GLN 89 lone 2 51 - 3 - HB2 ASN 68 - HB2 GLN 89 lone 2 51 - 3 - HE2 LYS 52 - HB3 ARG 44 lone 2 87 - 2 - HB3 ASP 82 - HB3 ARG 44 lone 1 79 - 2 - HE3 LYS 31 - HB2 GLN 89 lone 1 61 - 2 - HE2 LYS 31 - HB2 GLN 89 lone 1 61 - 2 - HE2 LYS 52 - HB2 GLN 89 lone 1 67 - 2 - HE3 LYS 58 - HB2 GLN 89 lone 1 51 - 2 - HB3 HIS 111 - HB3 ARG 44 lone 1 91 - 1 - HB3 PHE 104 - HB2 GLN 89 lone 1 51 - 2 - HB2 PHE 104 - HB2 GLN 89 lone 1 48 - 2 - HB3 HIS 111 - HB2 GLN 89 lone 0 71 - 1 - HB3 ASP 82 - HB2 GLN 89 lone 0 59 - 1 - Peak 1277 from cnoeabs.peaks (8.73, 1.89, 30.40 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 45 + HB3 ARG 44 OK 100 100 - 100 - 4.1=100 H ASN 85 - HB3 ARG 44 OK 26 71 - 36 - 1268/1.8=8, 1259/3.0=6...(10) H ALA 45 - HB2 GLN 89 OK 11 84 - 13 - 4.1/1263=3, 3.6/1270=2...(5) H ASN 85 - HB2 GLN 89 lone 2 53 - 4 - Peak 1278 from cnoeabs.peaks (7.59, 1.57, 26.05 ppm; 4.24 A): 2 out of 12 assignments used, quality = 0.99: * H ARG 44 + HG2 ARG 44 OK 91 100 - 91 - 5.1=57, 1269/2.9=21...(17) H ARG 44 + HG3 ARG 44 OK 91 100 - 91 - 5.1=57, 1269/2.9=21...(17) H ASN 68 - HG2 ARG 44 OK 41 100 - 41 - 1260/2.9=8, 1269/2.9=7...(11) H ASN 68 - HG3 ARG 44 OK 41 100 - 41 - 1260/2.9=8, 1269/2.9=7...(11) H GLN 86 - HG2 ARG 44 lone 6 70 - 8 - 4.6/1286=2, 1260/2.9=1...(4) H GLN 86 - HG3 ARG 44 lone 6 69 - 8 - 4.6/1295=2, 1260/2.9=1...(4) H GLN 49 - HG2 ARG 44 lone 5 87 - 5 - 1260/2.9=1 H GLN 49 - HG3 ARG 44 lone 5 87 - 5 - 1260/2.9=1 HE21 GLN 19 - HG2 ARG 44 lone 3 63 - 5 - HE21 GLN 19 - HG3 ARG 44 lone 3 63 - 5 - HD21 ASN 78 - HG2 ARG 44 lone 3 77 - 3 - HD21 ASN 78 - HG3 ARG 44 lone 2 77 - 3 - Peak 1279 from cnoeabs.peaks (3.77, 1.57, 26.05 ppm; 3.37 A): 2 out of 16 assignments used, quality = 0.98: * HA ARG 44 + HG2 ARG 44 OK 86 100 - 87 - 4.0=60, 1256/1.8=15...(24) HA ARG 44 + HG3 ARG 44 OK 86 100 - 87 - 4.0=60, 1256/1.8=15...(24) HD3 PRO 35 - HG2 ARG 44 OK 27 94 - 29 - 1270/2.9=5, 1261/2.9=5...(13) HD3 PRO 35 - HG3 ARG 44 OK 27 94 - 29 - 1270/2.9=5, 1261/2.9=5...(13) HA TRP 80 - HG3 ARG 44 lone 8 100 - 8 - 9997=2, 9997/1.8=2...(4) HA TRP 80 - HG2 ARG 44 lone 8 100 - 8 - 9997=2, 9997/1.8=2...(4) HA3 GLY 97 - HG2 ARG 44 lone 3 100 - 3 - HA3 GLY 97 - HG3 ARG 44 lone 3 100 - 3 - HA LYS 84 - HG2 ARG 44 lone 3 65 - 5 - 3.6/1286=2 HA LYS 84 - HG3 ARG 44 lone 3 65 - 5 - 3.6/1295=2 HB3 TRP 16 - HG2 ARG 44 lone 3 99 - 3 - HB3 TRP 16 - HG3 ARG 44 lone 3 99 - 3 - HB2 PHE 79 - HG2 ARG 44 lone 3 92 - 3 - HB2 PHE 79 - HG3 ARG 44 lone 3 92 - 3 - HB2 SER 34 - HG2 ARG 44 lone 2 77 - 3 - HB2 SER 34 - HG3 ARG 44 lone 2 77 - 3 - Peak 1280 from cnoeabs.peaks (1.62, 1.57, 26.05 ppm; 2.57 A): 2 out of 26 assignments used, quality = 0.96: * HB2 ARG 44 + HG2 ARG 44 OK 79 100 - 79 - 2.9=69, 3.0/1256=6...(14) HB2 ARG 44 + HG3 ARG 44 OK 79 100 - 79 - 2.9=69, 3.0/1256=6...(14) HD2 LYS 58 - HG3 ARG 44 OK 23 100 - 23 - 1807=2, 3.0/10903=2...(8) HD2 LYS 58 - HG2 ARG 44 OK 23 100 - 23 - 1807=2, 3.0/10903=2...(8) HB3 PRO 43 - HG2 ARG 44 OK 15 92 - 16 - 3.7/6535=3, 1271/2.9=2 HB3 PRO 43 - HG3 ARG 44 OK 15 92 - 16 - 3.7/6535=3, 1271/2.9=2 HD2 LYS 31 - HG3 ARG 44 OK 11 100 - 11 - 1807=1 HD3 LYS 31 - HG3 ARG 44 OK 11 100 - 11 - 1807=1 HD3 LYS 31 - HG2 ARG 44 OK 11 100 - 11 - 1807=1 HD2 LYS 31 - HG2 ARG 44 OK 11 100 - 11 - 1807=1 HG13 ILE 67 - HG2 ARG 44 lone 7 88 - 8 - HG13 ILE 67 - HG3 ARG 44 lone 7 88 - 8 - HB2 GLN 50 - HG3 ARG 44 lone 5 100 - 5 - HB2 GLN 50 - HG2 ARG 44 lone 5 100 - 5 - HB2 ARG 66 - HG2 ARG 44 lone 3 73 - 4 - HB3 LYS 13 - HG2 ARG 44 lone 3 91 - 3 - HB2 ARG 66 - HG3 ARG 44 lone 3 73 - 4 - HB3 LYS 13 - HG3 ARG 44 lone 3 91 - 3 - HB2 LEU 70 - HG2 ARG 44 lone 2 96 - 2 - HB2 LEU 70 - HG3 ARG 44 lone 2 96 - 2 - HB2 LEU 55 - HG2 ARG 44 lone 2 95 - 2 - HB ILE 11 - HG2 ARG 44 lone 2 99 - 2 - HB ILE 11 - HG3 ARG 44 lone 2 99 - 2 - HB2 LEU 55 - HG3 ARG 44 lone 2 95 - 2 - HB ILE 28 - HG2 ARG 44 lone 1 100 - 1 - HB ILE 28 - HG3 ARG 44 lone 1 100 - 1 - Peak 1281 from cnoeabs.peaks (1.89, 1.57, 26.05 ppm; 3.20 A): 2 out of 24 assignments used, quality = 1.00: * HB3 ARG 44 + HG2 ARG 44 OK 100 100 - 100 - 2.9=100 HB3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 - 2.9=100 HG3 PRO 35 - HG2 ARG 44 OK 27 96 - 28 - 1263/2.9=4, 2.3/1279=3...(16) HG3 PRO 35 - HG3 ARG 44 OK 27 96 - 28 - 1263/2.9=4, 2.3/1288=3...(16) HG3 PRO 43 - HG2 ARG 44 OK 15 61 - 25 - 4.8/6535=4, 1254/4.0=2...(9) HG3 PRO 43 - HG3 ARG 44 OK 15 61 - 25 - 4.8/6535=4, 1254/4.0=2...(9) HG3 GLU 56 - HG2 ARG 44 OK 11 99 - 11 - ~10896=1, 1263/2.9=1, ~9252=1 HG3 GLU 56 - HG3 ARG 44 OK 11 98 - 11 - ~10896=1, 1263/2.9=1, ~9252=1 HB2 GLN 89 - HG2 ARG 44 OK 11 84 - 13 - 1263/2.9=2, ~10897=2...(5) HB2 GLN 89 - HG3 ARG 44 OK 11 84 - 13 - 1263/2.9=2, ~10897=2...(5) HB2 GLU 56 - HG2 ARG 44 poor 9 84 - 11 - 1263/2.9=1, ~10896=1 HB2 GLU 56 - HG3 ARG 44 poor 9 84 - 11 - 1263/2.9=1, ~10896=1 HB3 GLN 96 - HG2 ARG 44 lone 6 98 - 6 - HB3 GLN 96 - HG3 ARG 44 lone 6 98 - 6 - HB2 LEU 17 - HG2 ARG 44 lone 5 84 - 5 - HB2 LEU 17 - HG3 ARG 44 lone 5 84 - 5 - HB VAL 103 - HG2 ARG 44 lone 4 96 - 5 - HB VAL 103 - HG3 ARG 44 lone 4 96 - 5 - HB2 GLU 110 - HG2 ARG 44 lone 3 100 - 3 - HB2 GLU 110 - HG3 ARG 44 lone 3 100 - 3 - HB3 LEU 12 - HG2 ARG 44 lone 2 90 - 2 - HB3 LEU 12 - HG3 ARG 44 lone 2 89 - 2 - HB VAL 76 - HG2 ARG 44 lone 1 59 - 2 - HB VAL 76 - HG3 ARG 44 lone 1 59 - 2 - Peak 1282 from cnoeabs.peaks (1.57, 1.57, 26.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1283 from cnoeabs.peaks (1.57, 1.57, 26.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Reference assignment not found: HG3 ARG 44 - HG2 ARG 44 Peak 1284 from cnoeabs.peaks (2.97, 1.57, 26.05 ppm; 3.14 A): 4 out of 28 assignments used, quality = 1.00: * HD2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 - 3.0=100 HD3 ARG 44 + HG2 ARG 44 OK 100 100 - 100 - 3.0=100 HD2 ARG 44 + HG3 ARG 44 OK 100 100 - 100 - 3.0=100 HD3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 - 3.0=100 HE3 LYS 58 - HG3 ARG 44 OK 15 67 - 22 - 3.0/1289=2, 1840=2...(8) HE3 LYS 58 - HG2 ARG 44 OK 15 68 - 22 - 3.0/1289=2, 1840=2...(7) HB3 ASN 68 - HG2 ARG 44 OK 10 68 - 15 - ~10902=2, ~10899=2...(6) HB2 ASN 68 - HG2 ARG 44 OK 10 68 - 15 - ~10902=2, ~10899=2...(6) HB2 ASN 68 - HG3 ARG 44 OK 10 67 - 15 - ~10902=2, ~10899=2...(6) HB3 ASN 68 - HG3 ARG 44 OK 10 67 - 15 - ~10902=2, ~10899=2...(6) HE3 LYS 31 - HG2 ARG 44 poor 9 82 - 11 - 3.0/1289=1, 3.0/1289=1 HE2 LYS 31 - HG2 ARG 44 poor 9 82 - 11 - 3.0/1289=1, 3.0/1289=1 HE3 LYS 31 - HG3 ARG 44 poor 9 82 - 11 - 3.0/1289=1, 3.0/1289=1 HE2 LYS 31 - HG3 ARG 44 poor 9 82 - 11 - 3.0/1289=1, 3.0/1289=1 HB2 TRP 60 - HG2 ARG 44 lone 3 100 - 3 - HB2 TRP 60 - HG3 ARG 44 lone 3 100 - 3 - HB2 ASN 71 - HG2 ARG 44 lone 1 88 - 2 - HB2 ASN 71 - HG3 ARG 44 lone 1 88 - 1 - HB3 PHE 104 - HG2 ARG 44 lone 1 71 - 1 - HB3 PHE 104 - HG3 ARG 44 lone 1 71 - 1 - HE2 LYS 52 - HG2 ARG 44 lone 1 88 - 1 - HE2 LYS 52 - HG3 ARG 44 lone 1 88 - 1 - HB2 PHE 104 - HG2 ARG 44 lone 1 68 - 1 - HB2 PHE 104 - HG3 ARG 44 lone 1 67 - 1 - HB3 ASP 82 - HG3 ARG 44 lone 1 80 - 1 - HB3 ASP 82 - HG2 ARG 44 lone 1 81 - 1 - HB3 HIS 111 - HG2 ARG 44 lone 0 92 - 1 - HB3 HIS 111 - HG3 ARG 44 lone 0 92 - 1 - Peak 1285 from cnoeabs.peaks (2.97, 1.57, 26.05 ppm; 3.14 A): 4 out of 28 assignments used, quality = 1.00: * HD3 ARG 44 + HG2 ARG 44 OK 100 100 - 100 - 3.0=100 HD2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 - 3.0=100 HD3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 - 3.0=100 HD2 ARG 44 + HG3 ARG 44 OK 100 100 - 100 - 3.0=100 HE3 LYS 58 - HG3 ARG 44 OK 15 69 - 22 - 3.0/1289=2, 1840=2...(8) HE3 LYS 58 - HG2 ARG 44 OK 15 70 - 22 - 3.0/1289=2, 1840=2...(7) HB3 ASN 68 - HG2 ARG 44 OK 11 70 - 15 - ~10902=2, ~10899=2...(6) HB2 ASN 68 - HG2 ARG 44 OK 11 70 - 15 - ~10902=2, ~10899=2...(6) HB2 ASN 68 - HG3 ARG 44 OK 11 69 - 15 - ~10902=2, ~10899=2...(6) HB3 ASN 68 - HG3 ARG 44 OK 11 69 - 15 - ~10902=2, ~10899=2...(6) HE3 LYS 31 - HG2 ARG 44 poor 9 81 - 11 - 3.0/1289=1, 3.0/1289=1 HE2 LYS 31 - HG2 ARG 44 poor 9 81 - 11 - 3.0/1289=1, 3.0/1289=1 HE3 LYS 31 - HG3 ARG 44 poor 9 80 - 11 - 3.0/1289=1, 3.0/1289=1 HE2 LYS 31 - HG3 ARG 44 poor 9 80 - 11 - 3.0/1289=1, 3.0/1289=1 HB2 TRP 60 - HG2 ARG 44 lone 3 100 - 3 - HB2 TRP 60 - HG3 ARG 44 lone 3 100 - 3 - HB2 ASN 71 - HG2 ARG 44 lone 1 87 - 1 - HB2 ASN 71 - HG3 ARG 44 lone 1 87 - 1 - HB3 PHE 104 - HG2 ARG 44 lone 1 70 - 1 - HB3 PHE 104 - HG3 ARG 44 lone 1 69 - 1 - HE2 LYS 52 - HG2 ARG 44 lone 1 87 - 1 - HE2 LYS 52 - HG3 ARG 44 lone 1 87 - 1 - HB2 PHE 104 - HG2 ARG 44 lone 1 65 - 1 - HB2 PHE 104 - HG3 ARG 44 lone 1 65 - 1 - HB3 ASP 82 - HG3 ARG 44 lone 1 79 - 1 - HB3 ASP 82 - HG2 ARG 44 lone 1 79 - 1 - HB3 HIS 111 - HG2 ARG 44 lone 0 91 - 1 - HB3 HIS 111 - HG3 ARG 44 lone 0 91 - 1 - Peak 1286 from cnoeabs.peaks (8.73, 1.57, 26.05 ppm; 4.50 A): 4 out of 4 assignments used, quality = 0.93: * H ALA 45 + HG2 ARG 44 OK 67 100 - 68 - 6538/5.1=18, 3.6/1256=15...(11) H ALA 45 + HG3 ARG 44 OK 67 100 - 68 - 6538/5.1=18, 3.6/1256=15...(11) H ASN 85 + HG2 ARG 44 OK 21 71 - 29 - 1268/2.9=6, 1277/2.9=6...(8) H ASN 85 + HG3 ARG 44 OK 21 71 - 29 - 1268/2.9=6, 1277/2.9=6...(8) Peak 1287 from cnoeabs.peaks (7.59, 1.57, 26.05 ppm; 4.24 A): 2 out of 12 assignments used, quality = 0.99: * H ARG 44 + HG3 ARG 44 OK 91 100 - 91 - 5.1=57, 1269/2.9=21...(17) H ARG 44 + HG2 ARG 44 OK 91 100 - 91 - 5.1=57, 1269/2.9=21...(17) H ASN 68 - HG2 ARG 44 OK 41 100 - 41 - 1260/2.9=8, 1269/2.9=7...(11) H ASN 68 - HG3 ARG 44 OK 41 100 - 41 - 1260/2.9=8, 1269/2.9=7...(11) H GLN 86 - HG3 ARG 44 lone 6 70 - 8 - 4.6/1295=2, 1260/2.9=1...(4) H GLN 86 - HG2 ARG 44 lone 6 69 - 8 - 4.6/1286=2, 1260/2.9=1...(4) H GLN 49 - HG2 ARG 44 lone 5 87 - 5 - 1260/2.9=1 H GLN 49 - HG3 ARG 44 lone 5 87 - 5 - 1260/2.9=1 HE21 GLN 19 - HG3 ARG 44 lone 3 63 - 5 - HE21 GLN 19 - HG2 ARG 44 lone 3 63 - 5 - HD21 ASN 78 - HG3 ARG 44 lone 3 77 - 3 - HD21 ASN 78 - HG2 ARG 44 lone 2 77 - 3 - Peak 1288 from cnoeabs.peaks (3.77, 1.57, 26.05 ppm; 3.37 A): 2 out of 16 assignments used, quality = 0.98: * HA ARG 44 + HG3 ARG 44 OK 87 100 - 87 - 4.0=60, 1256/1.8=15...(24) HA ARG 44 + HG2 ARG 44 OK 86 100 - 87 - 4.0=60, 1256/1.8=15...(24) HD3 PRO 35 - HG3 ARG 44 OK 27 94 - 29 - 1270/2.9=5, 1261/2.9=5...(13) HD3 PRO 35 - HG2 ARG 44 OK 27 94 - 29 - 1270/2.9=5, 1261/2.9=5...(13) HA TRP 80 - HG3 ARG 44 lone 8 100 - 8 - 9997=2, 9997/1.8=2...(4) HA TRP 80 - HG2 ARG 44 lone 8 100 - 8 - 9997=2, 9997/1.8=2...(4) HA3 GLY 97 - HG3 ARG 44 lone 3 100 - 3 - HA3 GLY 97 - HG2 ARG 44 lone 3 100 - 3 - HA LYS 84 - HG3 ARG 44 lone 3 65 - 5 - 3.6/1295=2 HA LYS 84 - HG2 ARG 44 lone 3 65 - 5 - 3.6/1286=2 HB3 TRP 16 - HG3 ARG 44 lone 3 99 - 3 - HB3 TRP 16 - HG2 ARG 44 lone 3 99 - 3 - HB2 PHE 79 - HG3 ARG 44 lone 3 92 - 3 - HB2 PHE 79 - HG2 ARG 44 lone 3 92 - 3 - HB2 SER 34 - HG3 ARG 44 lone 2 77 - 3 - HB2 SER 34 - HG2 ARG 44 lone 2 77 - 3 - Peak 1289 from cnoeabs.peaks (1.62, 1.57, 26.05 ppm; 2.57 A): 2 out of 26 assignments used, quality = 0.96: * HB2 ARG 44 + HG3 ARG 44 OK 79 100 - 79 - 2.9=69, 3.0/1256=6...(14) HB2 ARG 44 + HG2 ARG 44 OK 79 100 - 79 - 2.9=69, 3.0/1256=6...(14) HD2 LYS 58 - HG3 ARG 44 OK 23 100 - 24 - 1807=2, 3.0/10903=2...(8) HD2 LYS 58 - HG2 ARG 44 OK 23 100 - 23 - 1807=2, 3.0/10903=2...(8) HB3 PRO 43 - HG3 ARG 44 OK 15 92 - 16 - 3.7/6535=3, 1271/2.9=2 HB3 PRO 43 - HG2 ARG 44 OK 15 92 - 16 - 3.7/6535=3, 1271/2.9=2 HD3 LYS 31 - HG3 ARG 44 OK 11 100 - 11 - 1807=1 HD2 LYS 31 - HG3 ARG 44 OK 11 100 - 11 - 1807=1 HD2 LYS 31 - HG2 ARG 44 OK 11 100 - 11 - 1807=1 HD3 LYS 31 - HG2 ARG 44 OK 11 100 - 11 - 1807=1 HG13 ILE 67 - HG2 ARG 44 lone 7 88 - 7 - HG13 ILE 67 - HG3 ARG 44 lone 7 88 - 7 - HB2 GLN 50 - HG3 ARG 44 lone 5 100 - 5 - HB2 GLN 50 - HG2 ARG 44 lone 5 100 - 5 - HB2 ARG 66 - HG2 ARG 44 lone 3 73 - 4 - HB2 ARG 66 - HG3 ARG 44 lone 3 73 - 4 - HB3 LYS 13 - HG2 ARG 44 lone 3 91 - 3 - HB3 LYS 13 - HG3 ARG 44 lone 3 91 - 3 - HB2 LEU 70 - HG2 ARG 44 lone 2 96 - 2 - HB2 LEU 70 - HG3 ARG 44 lone 2 96 - 2 - HB ILE 11 - HG3 ARG 44 lone 2 99 - 2 - HB ILE 11 - HG2 ARG 44 lone 2 99 - 2 - HB2 LEU 55 - HG2 ARG 44 lone 2 95 - 2 - HB2 LEU 55 - HG3 ARG 44 lone 2 95 - 2 - HB ILE 28 - HG2 ARG 44 lone 1 100 - 1 - HB ILE 28 - HG3 ARG 44 lone 1 100 - 1 - Peak 1290 from cnoeabs.peaks (1.89, 1.57, 26.05 ppm; 3.20 A): 2 out of 24 assignments used, quality = 1.00: * HB3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 - 2.9=100 HB3 ARG 44 + HG2 ARG 44 OK 100 100 - 100 - 2.9=100 HG3 PRO 35 - HG3 ARG 44 OK 27 96 - 28 - 1263/2.9=4, 2.3/1288=3...(16) HG3 PRO 35 - HG2 ARG 44 OK 27 96 - 28 - 1263/2.9=4, 2.3/1279=3...(16) HG3 PRO 43 - HG3 ARG 44 OK 15 61 - 25 - 4.8/6535=4, 1254/4.0=2...(9) HG3 PRO 43 - HG2 ARG 44 OK 15 61 - 25 - 4.8/6535=4, 1254/4.0=2...(9) HG3 GLU 56 - HG2 ARG 44 OK 11 98 - 11 - ~10896=1, 1263/2.9=1, ~9252=1 HG3 GLU 56 - HG3 ARG 44 OK 11 99 - 11 - ~10896=1, 1263/2.9=1, ~9252=1 HB2 GLN 89 - HG3 ARG 44 OK 11 84 - 13 - 1263/2.9=2, ~10897=2...(5) HB2 GLN 89 - HG2 ARG 44 OK 11 84 - 13 - 1263/2.9=2, ~10897=2...(5) HB2 GLU 56 - HG3 ARG 44 poor 9 84 - 11 - 1263/2.9=1, ~10896=1 HB2 GLU 56 - HG2 ARG 44 poor 9 84 - 11 - 1263/2.9=1, ~10896=1 HB3 GLN 96 - HG2 ARG 44 lone 6 98 - 6 - HB3 GLN 96 - HG3 ARG 44 lone 6 98 - 6 - HB2 LEU 17 - HG3 ARG 44 lone 5 84 - 5 - HB2 LEU 17 - HG2 ARG 44 lone 5 84 - 5 - HB VAL 103 - HG2 ARG 44 lone 4 96 - 5 - HB VAL 103 - HG3 ARG 44 lone 4 96 - 4 - HB2 GLU 110 - HG3 ARG 44 lone 3 100 - 3 - HB2 GLU 110 - HG2 ARG 44 lone 3 100 - 3 - HB3 LEU 12 - HG2 ARG 44 lone 2 89 - 2 - HB3 LEU 12 - HG3 ARG 44 lone 2 90 - 2 - HB VAL 76 - HG2 ARG 44 lone 1 59 - 2 - HB VAL 76 - HG3 ARG 44 lone 1 59 - 2 - Peak 1291 from cnoeabs.peaks (1.57, 1.57, 26.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Reference assignment not found: HG2 ARG 44 - HG3 ARG 44 Peak 1292 from cnoeabs.peaks (1.57, 1.57, 26.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1293 from cnoeabs.peaks (2.97, 1.57, 26.05 ppm; 3.14 A): 4 out of 28 assignments used, quality = 1.00: * HD2 ARG 44 + HG3 ARG 44 OK 100 100 - 100 - 3.0=100 HD3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 - 3.0=100 HD2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 - 3.0=100 HD3 ARG 44 + HG2 ARG 44 OK 100 100 - 100 - 3.0=100 HE3 LYS 58 - HG3 ARG 44 OK 15 68 - 22 - 3.0/1289=2, 1840=2...(8) HE3 LYS 58 - HG2 ARG 44 OK 15 67 - 22 - 3.0/1289=2, 1840=2...(8) HB3 ASN 68 - HG3 ARG 44 OK 10 68 - 15 - ~10902=2, ~10899=2...(6) HB2 ASN 68 - HG3 ARG 44 OK 10 68 - 15 - ~10902=2, ~10899=2...(6) HB3 ASN 68 - HG2 ARG 44 OK 10 67 - 15 - ~10902=2, ~10899=2...(6) HB2 ASN 68 - HG2 ARG 44 OK 10 67 - 15 - ~10902=2, ~10899=2...(6) HE3 LYS 31 - HG3 ARG 44 poor 9 82 - 11 - 3.0/1289=1, 3.0/1289=1 HE2 LYS 31 - HG3 ARG 44 poor 9 82 - 11 - 3.0/1289=1, 3.0/1289=1 HE3 LYS 31 - HG2 ARG 44 poor 9 82 - 11 - 3.0/1289=1, 3.0/1289=1 HE2 LYS 31 - HG2 ARG 44 poor 9 82 - 11 - 3.0/1289=1, 3.0/1289=1 HB2 TRP 60 - HG2 ARG 44 lone 3 100 - 3 - HB2 TRP 60 - HG3 ARG 44 lone 3 100 - 3 - HB2 ASN 71 - HG2 ARG 44 lone 1 88 - 1 - HB2 ASN 71 - HG3 ARG 44 lone 1 88 - 1 - HB3 PHE 104 - HG3 ARG 44 lone 1 71 - 1 - HB3 PHE 104 - HG2 ARG 44 lone 1 71 - 1 - HE2 LYS 52 - HG2 ARG 44 lone 1 88 - 1 - HE2 LYS 52 - HG3 ARG 44 lone 1 88 - 1 - HB2 PHE 104 - HG3 ARG 44 lone 1 68 - 1 - HB2 PHE 104 - HG2 ARG 44 lone 1 67 - 1 - HB3 ASP 82 - HG3 ARG 44 lone 1 81 - 1 - HB3 ASP 82 - HG2 ARG 44 lone 1 80 - 1 - HB3 HIS 111 - HG3 ARG 44 lone 0 92 - 1 - HB3 HIS 111 - HG2 ARG 44 lone 0 92 - 1 - Peak 1294 from cnoeabs.peaks (2.97, 1.57, 26.05 ppm; 3.14 A): 4 out of 28 assignments used, quality = 1.00: * HD3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 - 3.0=100 HD2 ARG 44 + HG3 ARG 44 OK 100 100 - 100 - 3.0=100 HD3 ARG 44 + HG2 ARG 44 OK 100 100 - 100 - 3.0=100 HD2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 - 3.0=100 HE3 LYS 58 - HG3 ARG 44 OK 16 70 - 22 - 3.0/1289=2, 1840=2...(8) HE3 LYS 58 - HG2 ARG 44 OK 15 69 - 22 - 3.0/1289=2, 1840=2...(8) HB3 ASN 68 - HG3 ARG 44 OK 11 70 - 15 - ~10902=2, ~10899=2...(6) HB2 ASN 68 - HG3 ARG 44 OK 11 70 - 15 - ~10902=2, ~10899=2...(6) HB2 ASN 68 - HG2 ARG 44 OK 11 69 - 15 - ~10902=2, ~10899=2...(6) HB3 ASN 68 - HG2 ARG 44 OK 11 69 - 15 - ~10902=2, ~10899=2...(6) HE3 LYS 31 - HG3 ARG 44 poor 9 81 - 11 - 3.0/1289=1, 3.0/1289=1 HE2 LYS 31 - HG3 ARG 44 poor 9 81 - 11 - 3.0/1289=1, 3.0/1289=1 HE3 LYS 31 - HG2 ARG 44 poor 9 80 - 11 - 3.0/1289=1, 3.0/1289=1 HE2 LYS 31 - HG2 ARG 44 poor 9 80 - 11 - 3.0/1289=1, 3.0/1289=1 HB2 TRP 60 - HG2 ARG 44 lone 3 100 - 3 - HB2 TRP 60 - HG3 ARG 44 lone 3 100 - 3 - HB2 ASN 71 - HG2 ARG 44 lone 1 87 - 1 - HB2 ASN 71 - HG3 ARG 44 lone 1 87 - 1 - HB3 PHE 104 - HG3 ARG 44 lone 1 70 - 1 - HB3 PHE 104 - HG2 ARG 44 lone 1 69 - 1 - HE2 LYS 52 - HG2 ARG 44 lone 1 87 - 1 - HE2 LYS 52 - HG3 ARG 44 lone 1 87 - 1 - HB2 PHE 104 - HG3 ARG 44 lone 1 65 - 1 - HB2 PHE 104 - HG2 ARG 44 lone 1 65 - 1 - HB3 ASP 82 - HG3 ARG 44 lone 1 79 - 1 - HB3 ASP 82 - HG2 ARG 44 lone 1 79 - 1 - HB3 HIS 111 - HG3 ARG 44 lone 0 91 - 1 - HB3 HIS 111 - HG2 ARG 44 lone 0 91 - 1 - Peak 1295 from cnoeabs.peaks (8.73, 1.57, 26.05 ppm; 4.50 A): 4 out of 4 assignments used, quality = 0.93: * H ALA 45 + HG3 ARG 44 OK 67 100 - 68 - 6538/5.1=18, 3.6/1256=15...(11) H ALA 45 + HG2 ARG 44 OK 67 100 - 68 - 6538/5.1=18, 3.6/1256=15...(11) H ASN 85 + HG3 ARG 44 OK 21 71 - 29 - 1268/2.9=6, 1277/2.9=6...(8) H ASN 85 + HG2 ARG 44 OK 21 71 - 29 - 1268/2.9=6, 1277/2.9=6...(8) Peak 1296 from cnoeabs.peaks (7.59, 2.97, 43.70 ppm; 4.98 A): 4 out of 12 assignments used, quality = 1.00: H ARG 44 + HD3 ARG 44 OK 93 100 - 93 - 6.0=56, 1269/3.5=23...(17) * H ARG 44 + HD2 ARG 44 OK 93 100 - 93 - 6.0=56, 1269/3.5=23...(17) H ASN 68 + HD2 ARG 44 OK 46 100 - 46 - 1260/3.5=10, 1269/3.5=8...(13) H ASN 68 + HD3 ARG 44 OK 46 100 - 46 - 1260/3.5=10, 1269/3.5=8...(13) H GLN 86 - HD2 ARG 44 poor 7 70 - 10 - 4.6/1313=3, 1260/3.5=2...(4) H GLN 86 - HD3 ARG 44 poor 7 69 - 10 - 4.6/1313=3, 1260/3.5=2...(4) H GLN 49 - HD3 ARG 44 lone 6 87 - 6 - 1260/3.5=2, 1269/3.5=1 H GLN 49 - HD2 ARG 44 lone 6 87 - 6 - 1260/3.5=2, 1269/3.5=1 HE21 GLN 19 - HD2 ARG 44 lone 5 63 - 7 - 3.5/9252=1, 1260/3.5=1 HE21 GLN 19 - HD3 ARG 44 lone 5 63 - 7 - 3.5/9252=1, 1260/3.5=1 HD21 ASN 78 - HD3 ARG 44 lone 3 77 - 4 - HD21 ASN 78 - HD2 ARG 44 lone 3 77 - 4 - Peak 1297 from cnoeabs.peaks (3.77, 2.97, 43.70 ppm; 4.33 A): 2 out of 16 assignments used, quality = 0.99: * HA ARG 44 + HD2 ARG 44 OK 88 100 - 88 - 5.4=51, 1256/3.0=16...(19) HA ARG 44 + HD3 ARG 44 OK 88 100 - 88 - 5.4=51, 1256/3.0=16...(19) HD3 PRO 35 - HD2 ARG 44 OK 29 94 - 31 - 1261/3.5=7, 1270/3.5=7...(11) HD3 PRO 35 - HD3 ARG 44 OK 29 94 - 31 - 1261/3.5=7, 1270/3.5=7...(11) HA TRP 80 - HD3 ARG 44 lone 10 100 - 10 - 9997/3.0=2, 9997/3.0=2...(4) HA TRP 80 - HD2 ARG 44 lone 10 100 - 10 - 9997/3.0=2, 9997/3.0=2...(4) HB3 TRP 16 - HD2 ARG 44 lone 5 99 - 5 - HB3 TRP 16 - HD3 ARG 44 lone 5 99 - 5 - HA LYS 84 - HD2 ARG 44 lone 5 65 - 7 - 3.6/1313=3, 1261/3.5=1 HA LYS 84 - HD3 ARG 44 lone 5 65 - 7 - 3.6/1313=3, 1261/3.5=1 HA3 GLY 97 - HD2 ARG 44 lone 4 100 - 4 - 1261/3.5=1 HA3 GLY 97 - HD3 ARG 44 lone 4 100 - 4 - 1261/3.5=1 HB2 PHE 79 - HD2 ARG 44 lone 4 92 - 5 - HB2 PHE 79 - HD3 ARG 44 lone 4 92 - 5 - HB2 SER 34 - HD2 ARG 44 lone 3 77 - 3 - HB2 SER 34 - HD3 ARG 44 lone 3 77 - 3 - Peak 1298 from cnoeabs.peaks (1.62, 2.97, 43.70 ppm; 3.13 A): 2 out of 26 assignments used, quality = 0.96: HB2 ARG 44 + HD3 ARG 44 OK 81 100 - 81 - 3.5=68, 1280/3.0=7...(14) * HB2 ARG 44 + HD2 ARG 44 OK 81 100 - 81 - 3.5=68, 1280/3.0=7...(14) HD2 LYS 58 - HD3 ARG 44 OK 21 100 - 21 - 1271/3.5=2, 1289/3.0=2...(10) HD2 LYS 58 - HD2 ARG 44 OK 21 100 - 21 - 1271/3.5=2, 1289/3.0=2...(10) HB3 PRO 43 - HD2 ARG 44 OK 13 92 - 14 - 3.7/6536=3, 1271/3.5=3...(5) HB3 PRO 43 - HD3 ARG 44 OK 13 92 - 14 - 3.7/6536=3, 1271/3.5=3...(5) HD3 LYS 31 - HD2 ARG 44 OK 13 100 - 13 - 1271/3.5=1 HD2 LYS 31 - HD2 ARG 44 OK 13 100 - 13 - 1271/3.5=1 HD3 LYS 31 - HD3 ARG 44 OK 13 100 - 13 - 1271/3.5=1 HD2 LYS 31 - HD3 ARG 44 OK 13 100 - 13 - 1271/3.5=1 HG13 ILE 67 - HD3 ARG 44 lone 8 88 - 9 - 3.2/8434=1 HG13 ILE 67 - HD2 ARG 44 lone 8 88 - 9 - 3.2/8434=1 HB2 GLN 50 - HD3 ARG 44 lone 5 100 - 5 - HB2 GLN 50 - HD2 ARG 44 lone 5 100 - 5 - HB2 LEU 70 - HD3 ARG 44 lone 3 96 - 3 - HB2 LEU 70 - HD2 ARG 44 lone 3 96 - 3 - HB2 LEU 55 - HD3 ARG 44 lone 2 95 - 2 - HB2 LEU 55 - HD2 ARG 44 lone 2 95 - 2 - HB3 LYS 13 - HD3 ARG 44 lone 2 91 - 2 - HB3 LYS 13 - HD2 ARG 44 lone 2 91 - 2 - HB2 ARG 66 - HD3 ARG 44 lone 2 73 - 3 - HB2 ARG 66 - HD2 ARG 44 lone 2 73 - 3 - HB ILE 11 - HD3 ARG 44 lone 2 99 - 2 - HB ILE 11 - HD2 ARG 44 lone 2 99 - 2 - HB ILE 28 - HD3 ARG 44 lone 2 100 - 2 - HB ILE 28 - HD2 ARG 44 lone 2 100 - 2 - Peak 1299 from cnoeabs.peaks (1.89, 2.97, 43.70 ppm; 3.65 A): 2 out of 24 assignments used, quality = 1.00: * HB3 ARG 44 + HD2 ARG 44 OK 100 100 - 100 - 3.5=100 HB3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 - 3.5=100 HG3 PRO 35 - HD2 ARG 44 OK 20 96 - 21 - 1263/3.5=4, 2.3/1297=2...(11) HG3 PRO 35 - HD3 ARG 44 OK 20 96 - 21 - 1263/3.5=4, 2.3/1306=2...(11) HG3 PRO 43 - HD3 ARG 44 OK 11 61 - 18 - 4.8/6536=4, 1263/3.5=3...(6) HG3 PRO 43 - HD2 ARG 44 OK 11 61 - 18 - 4.8/6536=4, 1263/3.5=3...(6) HG3 GLU 56 - HD3 ARG 44 OK 11 98 - 11 - 1.8/9252=2, ~9252=2, 1263/3.5=2 HG3 GLU 56 - HD2 ARG 44 OK 11 99 - 11 - 1.8/9252=2, ~9252=2, 1263/3.5=2 HB2 GLU 56 - HD3 ARG 44 lone 8 84 - 10 - 3.0/9252=2, ~9252=1, 1263/3.5=1 HB2 GLU 56 - HD2 ARG 44 lone 8 84 - 10 - 3.0/9252=2, ~9252=1, 1263/3.5=1 HB2 GLN 89 - HD2 ARG 44 lone 7 84 - 9 - 1263/3.5=2, 1275=1...(4) HB2 GLN 89 - HD3 ARG 44 lone 7 84 - 9 - 1263/3.5=2, 1275=1...(4) HB2 LEU 17 - HD2 ARG 44 lone 4 84 - 5 - 1.8/9252=1 HB2 LEU 17 - HD3 ARG 44 lone 4 84 - 5 - 1.8/9252=1 HB VAL 103 - HD2 ARG 44 lone 4 96 - 4 - HB VAL 103 - HD3 ARG 44 lone 4 96 - 4 - HB3 GLN 96 - HD3 ARG 44 lone 4 98 - 4 - HB3 GLN 96 - HD2 ARG 44 lone 4 98 - 4 - HB2 GLU 110 - HD2 ARG 44 lone 2 100 - 2 - HB2 GLU 110 - HD3 ARG 44 lone 2 100 - 2 - HB3 LEU 12 - HD3 ARG 44 lone 2 90 - 2 - HB3 LEU 12 - HD2 ARG 44 lone 2 90 - 2 - HB VAL 76 - HD2 ARG 44 lone 1 59 - 1 - HB VAL 76 - HD3 ARG 44 lone 1 59 - 1 - Peak 1300 from cnoeabs.peaks (1.57, 2.97, 43.70 ppm; 2.87 A): 4 out of 28 assignments used, quality = 1.00: * HG2 ARG 44 + HD2 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HG2 ARG 44 + HD3 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HG3 ARG 44 + HD2 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HG3 ARG 44 + HD3 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HB3 LYS 58 - HD3 ARG 44 lone 8 92 - 8 - 1265/3.5=1 HB3 LYS 58 - HD2 ARG 44 lone 8 92 - 8 - 1265/3.5=1 HG LEU 36 - HD3 ARG 44 lone 6 100 - 6 - HG LEU 36 - HD2 ARG 44 lone 6 100 - 6 - HG13 ILE 67 - HD3 ARG 44 lone 5 85 - 6 - HG13 ILE 67 - HD2 ARG 44 lone 5 85 - 6 - HB2 ARG 66 - HD3 ARG 44 lone 2 96 - 2 - HB2 ARG 66 - HD2 ARG 44 lone 2 96 - 2 - HG13 ILE 77 - HD3 ARG 44 lone 2 100 - 2 - HG13 ILE 77 - HD2 ARG 44 lone 2 100 - 2 - HB3 LEU 83 - HD3 ARG 44 lone 2 96 - 2 - HB3 LEU 83 - HD2 ARG 44 lone 2 96 - 2 - QB ALA 62 - HD3 ARG 44 lone 2 100 - 2 - QB ALA 62 - HD2 ARG 44 lone 2 100 - 2 - HB3 LYS 13 - HD3 ARG 44 lone 1 82 - 2 - HB3 LYS 13 - HD2 ARG 44 lone 1 82 - 2 - HB3 LEU 109 - HD2 ARG 44 lone 1 94 - 1 - HB3 LEU 109 - HD3 ARG 44 lone 1 94 - 1 - HB2 LEU 70 - HD2 ARG 44 lone 1 71 - 2 - HB2 LEU 70 - HD3 ARG 44 lone 1 71 - 2 - HB2 LEU 55 - HD3 ARG 44 lone 1 75 - 1 - HB2 LEU 55 - HD2 ARG 44 lone 1 75 - 1 - HG LEU 109 - HD3 ARG 44 lone 1 61 - 1 - HG LEU 109 - HD2 ARG 44 lone 1 61 - 1 - Peak 1301 from cnoeabs.peaks (1.57, 2.97, 43.70 ppm; 2.87 A): 4 out of 28 assignments used, quality = 1.00: * HG3 ARG 44 + HD2 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HG3 ARG 44 + HD3 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HG2 ARG 44 + HD2 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HG2 ARG 44 + HD3 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HB3 LYS 58 - HD3 ARG 44 lone 8 94 - 8 - 1265/3.5=1 HB3 LYS 58 - HD2 ARG 44 lone 8 94 - 8 - 1265/3.5=1 HG LEU 36 - HD3 ARG 44 lone 6 100 - 6 - HG LEU 36 - HD2 ARG 44 lone 6 100 - 6 - HG13 ILE 67 - HD3 ARG 44 lone 5 82 - 6 - HG13 ILE 67 - HD2 ARG 44 lone 5 82 - 6 - HB2 ARG 66 - HD3 ARG 44 lone 2 94 - 2 - HB2 ARG 66 - HD2 ARG 44 lone 2 94 - 2 - HG13 ILE 77 - HD3 ARG 44 lone 2 100 - 2 - HG13 ILE 77 - HD2 ARG 44 lone 2 100 - 2 - HB3 LEU 83 - HD3 ARG 44 lone 2 97 - 2 - HB3 LEU 83 - HD2 ARG 44 lone 2 97 - 2 - QB ALA 62 - HD3 ARG 44 lone 2 100 - 2 - QB ALA 62 - HD2 ARG 44 lone 2 100 - 2 - HB3 LEU 109 - HD2 ARG 44 lone 1 96 - 1 - HB3 LEU 109 - HD3 ARG 44 lone 1 96 - 1 - HB3 LYS 13 - HD3 ARG 44 lone 1 79 - 2 - HB3 LYS 13 - HD2 ARG 44 lone 1 79 - 2 - HB2 LEU 70 - HD3 ARG 44 lone 1 67 - 2 - HB2 LEU 70 - HD2 ARG 44 lone 1 68 - 2 - HB2 LEU 55 - HD3 ARG 44 lone 1 71 - 1 - HB2 LEU 55 - HD2 ARG 44 lone 1 71 - 1 - HG LEU 109 - HD3 ARG 44 lone 1 65 - 1 - HG LEU 109 - HD2 ARG 44 lone 1 65 - 1 - Peak 1302 from cnoeabs.peaks (2.97, 2.97, 43.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1303 from cnoeabs.peaks (2.97, 2.97, 43.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Reference assignment not found: HD3 ARG 44 - HD2 ARG 44 Peak 1305 from cnoeabs.peaks (7.59, 2.97, 43.70 ppm; 4.98 A): 4 out of 12 assignments used, quality = 1.00: * H ARG 44 + HD3 ARG 44 OK 93 100 - 93 - 6.0=56, 1269/3.5=23...(17) H ARG 44 + HD2 ARG 44 OK 93 100 - 93 - 6.0=56, 1269/3.5=23...(17) H ASN 68 + HD2 ARG 44 OK 46 100 - 46 - 1260/3.5=10, 1269/3.5=8...(13) H ASN 68 + HD3 ARG 44 OK 46 100 - 46 - 1260/3.5=10, 1269/3.5=8...(13) H GLN 86 - HD3 ARG 44 poor 7 70 - 10 - 4.6/1313=3, 1260/3.5=2...(4) H GLN 86 - HD2 ARG 44 poor 7 69 - 10 - 4.6/1313=3, 1260/3.5=2...(4) H GLN 49 - HD3 ARG 44 lone 6 87 - 6 - 1260/3.5=2, 1269/3.5=1 H GLN 49 - HD2 ARG 44 lone 6 87 - 6 - 1260/3.5=2, 1269/3.5=1 HE21 GLN 19 - HD2 ARG 44 lone 5 63 - 7 - 3.5/9252=1, 1260/3.5=1 HE21 GLN 19 - HD3 ARG 44 lone 5 63 - 7 - 3.5/9252=1, 1260/3.5=1 HD21 ASN 78 - HD3 ARG 44 lone 3 77 - 4 - HD21 ASN 78 - HD2 ARG 44 lone 3 77 - 4 - Peak 1306 from cnoeabs.peaks (3.77, 2.97, 43.70 ppm; 4.33 A): 2 out of 16 assignments used, quality = 0.99: * HA ARG 44 + HD3 ARG 44 OK 88 100 - 88 - 5.4=51, 1256/3.0=16...(19) HA ARG 44 + HD2 ARG 44 OK 88 100 - 88 - 5.4=51, 1256/3.0=16...(19) HD3 PRO 35 - HD3 ARG 44 OK 29 94 - 31 - 1261/3.5=7, 1270/3.5=7...(11) HD3 PRO 35 - HD2 ARG 44 OK 29 94 - 31 - 1261/3.5=7, 1270/3.5=7...(11) HA TRP 80 - HD3 ARG 44 lone 10 100 - 10 - 9997/3.0=2, 9997/3.0=2...(4) HA TRP 80 - HD2 ARG 44 lone 10 100 - 10 - 9997/3.0=2, 9997/3.0=2...(4) HB3 TRP 16 - HD3 ARG 44 lone 5 99 - 5 - HB3 TRP 16 - HD2 ARG 44 lone 5 99 - 5 - HA LYS 84 - HD3 ARG 44 lone 5 65 - 7 - 3.6/1313=3, 1261/3.5=1 HA LYS 84 - HD2 ARG 44 lone 5 65 - 7 - 3.6/1313=3, 1261/3.5=1 HA3 GLY 97 - HD2 ARG 44 lone 4 100 - 4 - 1261/3.5=1 HA3 GLY 97 - HD3 ARG 44 lone 4 100 - 4 - 1261/3.5=1 HB2 PHE 79 - HD3 ARG 44 lone 4 92 - 5 - HB2 PHE 79 - HD2 ARG 44 lone 4 92 - 5 - HB2 SER 34 - HD3 ARG 44 lone 3 77 - 3 - HB2 SER 34 - HD2 ARG 44 lone 3 77 - 3 - Peak 1307 from cnoeabs.peaks (1.62, 2.97, 43.70 ppm; 3.13 A): 2 out of 26 assignments used, quality = 0.96: * HB2 ARG 44 + HD3 ARG 44 OK 81 100 - 81 - 3.5=68, 1280/3.0=7...(14) HB2 ARG 44 + HD2 ARG 44 OK 81 100 - 81 - 3.5=68, 1280/3.0=7...(14) HD2 LYS 58 - HD3 ARG 44 OK 21 100 - 22 - 1271/3.5=2, 1289/3.0=2...(10) HD2 LYS 58 - HD2 ARG 44 OK 21 100 - 21 - 1271/3.5=2, 1289/3.0=2...(10) HB3 PRO 43 - HD3 ARG 44 OK 13 92 - 14 - 3.7/6536=3, 1271/3.5=3...(5) HB3 PRO 43 - HD2 ARG 44 OK 13 92 - 14 - 3.7/6536=3, 1271/3.5=3...(5) HD3 LYS 31 - HD3 ARG 44 OK 13 100 - 13 - 1271/3.5=1 HD2 LYS 31 - HD3 ARG 44 OK 13 100 - 13 - 1271/3.5=1 HD2 LYS 31 - HD2 ARG 44 OK 13 100 - 13 - 1271/3.5=1 HD3 LYS 31 - HD2 ARG 44 OK 13 100 - 13 - 1271/3.5=1 HG13 ILE 67 - HD3 ARG 44 lone 8 88 - 9 - 3.2/8434=1 HG13 ILE 67 - HD2 ARG 44 lone 8 88 - 9 - 3.2/8434=1 HB2 GLN 50 - HD3 ARG 44 lone 5 100 - 5 - HB2 GLN 50 - HD2 ARG 44 lone 5 100 - 5 - HB2 LEU 70 - HD3 ARG 44 lone 3 96 - 3 - HB2 LEU 70 - HD2 ARG 44 lone 3 96 - 3 - HB2 LEU 55 - HD3 ARG 44 lone 2 95 - 2 - HB2 LEU 55 - HD2 ARG 44 lone 2 95 - 2 - HB3 LYS 13 - HD3 ARG 44 lone 2 91 - 2 - HB3 LYS 13 - HD2 ARG 44 lone 2 91 - 2 - HB2 ARG 66 - HD3 ARG 44 lone 2 73 - 3 - HB2 ARG 66 - HD2 ARG 44 lone 2 73 - 3 - HB ILE 11 - HD3 ARG 44 lone 2 99 - 2 - HB ILE 11 - HD2 ARG 44 lone 2 99 - 2 - HB ILE 28 - HD3 ARG 44 lone 2 100 - 2 - HB ILE 28 - HD2 ARG 44 lone 2 100 - 2 - Peak 1308 from cnoeabs.peaks (1.89, 2.97, 43.70 ppm; 3.65 A): 2 out of 24 assignments used, quality = 1.00: * HB3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 - 3.5=100 HB3 ARG 44 + HD2 ARG 44 OK 100 100 - 100 - 3.5=100 HG3 PRO 35 - HD3 ARG 44 OK 20 96 - 21 - 1263/3.5=4, 2.3/1306=2...(11) HG3 PRO 35 - HD2 ARG 44 OK 20 96 - 21 - 1263/3.5=4, 2.3/1297=2...(11) HG3 PRO 43 - HD3 ARG 44 OK 11 61 - 18 - 4.8/6536=4, 1263/3.5=3...(6) HG3 PRO 43 - HD2 ARG 44 OK 11 61 - 18 - 4.8/6536=4, 1263/3.5=3...(6) HG3 GLU 56 - HD3 ARG 44 OK 11 99 - 11 - 1.8/9252=2, ~9252=2, 1263/3.5=2 HG3 GLU 56 - HD2 ARG 44 OK 11 98 - 11 - 1.8/9252=2, ~9252=2, 1263/3.5=2 HB2 GLU 56 - HD3 ARG 44 lone 8 84 - 10 - 3.0/9252=2, ~9252=1, 1263/3.5=1 HB2 GLU 56 - HD2 ARG 44 lone 8 84 - 10 - 3.0/9252=2, ~9252=1, 1263/3.5=1 HB2 GLN 89 - HD3 ARG 44 lone 7 84 - 9 - 1263/3.5=2, 1275=1...(4) HB2 GLN 89 - HD2 ARG 44 lone 7 84 - 9 - 1263/3.5=2, 1275=1...(4) HB2 LEU 17 - HD3 ARG 44 lone 4 84 - 5 - 1.8/9252=1 HB2 LEU 17 - HD2 ARG 44 lone 4 84 - 5 - 1.8/9252=1 HB VAL 103 - HD3 ARG 44 lone 4 96 - 4 - HB VAL 103 - HD2 ARG 44 lone 4 96 - 4 - HB3 GLN 96 - HD3 ARG 44 lone 4 98 - 4 - HB3 GLN 96 - HD2 ARG 44 lone 4 98 - 4 - HB2 GLU 110 - HD2 ARG 44 lone 2 100 - 2 - HB2 GLU 110 - HD3 ARG 44 lone 2 100 - 2 - HB3 LEU 12 - HD3 ARG 44 lone 2 90 - 2 - HB3 LEU 12 - HD2 ARG 44 lone 2 90 - 2 - HB VAL 76 - HD3 ARG 44 lone 1 59 - 1 - HB VAL 76 - HD2 ARG 44 lone 1 59 - 1 - Peak 1309 from cnoeabs.peaks (1.57, 2.97, 43.70 ppm; 2.87 A): 4 out of 28 assignments used, quality = 1.00: * HG2 ARG 44 + HD3 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HG2 ARG 44 + HD2 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HG3 ARG 44 + HD3 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HG3 ARG 44 + HD2 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HB3 LYS 58 - HD3 ARG 44 lone 8 92 - 9 - 1265/3.5=1 HB3 LYS 58 - HD2 ARG 44 lone 8 92 - 8 - 1265/3.5=1 HG LEU 36 - HD3 ARG 44 lone 6 100 - 6 - HG LEU 36 - HD2 ARG 44 lone 6 100 - 6 - HG13 ILE 67 - HD3 ARG 44 lone 5 85 - 6 - HG13 ILE 67 - HD2 ARG 44 lone 5 85 - 6 - HB2 ARG 66 - HD3 ARG 44 lone 2 96 - 2 - HB2 ARG 66 - HD2 ARG 44 lone 2 96 - 2 - HG13 ILE 77 - HD3 ARG 44 lone 2 100 - 2 - HG13 ILE 77 - HD2 ARG 44 lone 2 100 - 2 - HB3 LEU 83 - HD3 ARG 44 lone 2 96 - 2 - HB3 LEU 83 - HD2 ARG 44 lone 2 96 - 2 - QB ALA 62 - HD3 ARG 44 lone 2 100 - 2 - QB ALA 62 - HD2 ARG 44 lone 2 100 - 2 - HB3 LYS 13 - HD3 ARG 44 lone 1 82 - 2 - HB3 LYS 13 - HD2 ARG 44 lone 1 82 - 2 - HB3 LEU 109 - HD2 ARG 44 lone 1 94 - 1 - HB3 LEU 109 - HD3 ARG 44 lone 1 94 - 1 - HB2 LEU 70 - HD3 ARG 44 lone 1 71 - 2 - HB2 LEU 70 - HD2 ARG 44 lone 1 71 - 2 - HB2 LEU 55 - HD3 ARG 44 lone 1 75 - 1 - HB2 LEU 55 - HD2 ARG 44 lone 1 75 - 1 - HG LEU 109 - HD3 ARG 44 lone 1 61 - 1 - HG LEU 109 - HD2 ARG 44 lone 1 61 - 1 - Peak 1310 from cnoeabs.peaks (1.57, 2.97, 43.70 ppm; 2.87 A): 4 out of 28 assignments used, quality = 1.00: * HG3 ARG 44 + HD3 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HG3 ARG 44 + HD2 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HG2 ARG 44 + HD3 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HG2 ARG 44 + HD2 ARG 44 OK 90 100 - 90 - 3.0=88, 1280/3.5=5...(6) HB3 LYS 58 - HD3 ARG 44 lone 8 94 - 9 - 1265/3.5=1 HB3 LYS 58 - HD2 ARG 44 lone 8 94 - 8 - 1265/3.5=1 HG LEU 36 - HD3 ARG 44 lone 6 100 - 6 - HG LEU 36 - HD2 ARG 44 lone 6 100 - 6 - HG13 ILE 67 - HD3 ARG 44 lone 5 82 - 6 - HG13 ILE 67 - HD2 ARG 44 lone 5 82 - 6 - HB2 ARG 66 - HD3 ARG 44 lone 2 94 - 2 - HB2 ARG 66 - HD2 ARG 44 lone 2 94 - 2 - HG13 ILE 77 - HD3 ARG 44 lone 2 100 - 2 - HG13 ILE 77 - HD2 ARG 44 lone 2 100 - 2 - HB3 LEU 83 - HD3 ARG 44 lone 2 97 - 2 - HB3 LEU 83 - HD2 ARG 44 lone 2 97 - 2 - QB ALA 62 - HD3 ARG 44 lone 2 100 - 2 - QB ALA 62 - HD2 ARG 44 lone 2 100 - 2 - HB3 LEU 109 - HD2 ARG 44 lone 1 96 - 1 - HB3 LEU 109 - HD3 ARG 44 lone 1 96 - 1 - HB3 LYS 13 - HD3 ARG 44 lone 1 79 - 2 - HB3 LYS 13 - HD2 ARG 44 lone 1 79 - 2 - HB2 LEU 70 - HD3 ARG 44 lone 1 68 - 2 - HB2 LEU 70 - HD2 ARG 44 lone 1 67 - 2 - HB2 LEU 55 - HD3 ARG 44 lone 1 71 - 1 - HB2 LEU 55 - HD2 ARG 44 lone 1 71 - 1 - HG LEU 109 - HD3 ARG 44 lone 1 65 - 1 - HG LEU 109 - HD2 ARG 44 lone 1 65 - 1 - Peak 1311 from cnoeabs.peaks (2.97, 2.97, 43.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Reference assignment not found: HD2 ARG 44 - HD3 ARG 44 Peak 1312 from cnoeabs.peaks (2.97, 2.97, 43.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1313 from cnoeabs.peaks (8.73, 2.97, 43.70 ppm; 5.02 A): 4 out of 4 assignments used, quality = 0.93: * H ALA 45 + HD3 ARG 44 OK 65 100 - 65 - 6538/6.0=18, 1286/3.0=14...(8) H ALA 45 + HD2 ARG 44 OK 65 100 - 65 - 6538/6.0=18, 1286/3.0=14...(8) H ASN 85 + HD3 ARG 44 OK 23 71 - 31 - 1268/3.5=7, 1277/3.5=6...(8) H ASN 85 + HD2 ARG 44 OK 23 71 - 31 - 1268/3.5=7, 1277/3.5=6...(8) Peak 1314 from cnoeabs.peaks (8.73, 4.51, 49.72 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 45 + HA ALA 45 OK 100 100 - 100 - 3.0=100 H ASN 85 - HA ALA 45 lone 3 71 - 4 - 1318/2.1=1 Peak 1315 from cnoeabs.peaks (4.51, 4.51, 49.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 45 + HA ALA 45 OK 100 100 - 100 Peak 1316 from cnoeabs.peaks (1.47, 4.51, 49.72 ppm; 2.62 A): 1 out of 10 assignments used, quality = 1.00: * QB ALA 45 + HA ALA 45 OK 100 100 - 100 - 2.1=100 HG2 PRO 43 - HA ALA 45 OK 13 98 - 13 - 6549/3.0=3, ~9267=2...(6) HD2 LYS 13 - HA ALA 45 OK 11 99 - 11 - ~9270=2, 6554/3.6=1...(6) HD3 LYS 13 - HA ALA 45 OK 11 99 - 11 - ~9270=2, 6554/3.6=1...(6) HG3 LYS 58 - HA ALA 45 lone 4 100 - 4 - HB2 LEU 36 - HA ALA 45 lone 2 99 - 2 - HB2 LEU 109 - HA ALA 45 lone 2 99 - 2 - HB ILE 77 - HA ALA 45 lone 2 100 - 2 - HB3 LEU 51 - HA ALA 45 lone 1 96 - 1 - QB ALA 57 - HA ALA 45 lone 1 82 - 1 - Peak 1317 from cnoeabs.peaks (8.51, 4.51, 49.72 ppm; 3.32 A): 2 out of 8 assignments used, quality = 0.88: * H ASP 46 + HA ALA 45 OK 87 100 - 87 - 3.6=80, 1321/2.1=23...(4) H ILE 67 + HA ALA 45 OK 11 84 - 13 - 9740/3.0=3, 1321/2.1=3...(4) H VAL 14 - HA ALA 45 poor 8 77 - 11 - 3.6/9266=3, 1321/2.1=3...(4) H ILE 28 - HA ALA 45 lone 8 100 - 8 - 1321/2.1=3, ~8295=2, 6550/3.0=1 H GLU 56 - HA ALA 45 lone 3 75 - 4 - 1321/2.1=1 H SER 9 - HA ALA 45 lone 3 100 - 3 - H THR 74 - HA ALA 45 lone 1 59 - 2 - H HIS 7 - HA ALA 45 lone 1 59 - 1 - Peak 1318 from cnoeabs.peaks (8.73, 1.47, 21.93 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 45 + QB ALA 45 OK 100 100 - 100 - 2.9=100 H ASN 85 - QB ALA 45 lone 3 71 - 4 - Peak 1319 from cnoeabs.peaks (4.51, 1.47, 21.93 ppm; 2.72 A): 1 out of 11 assignments used, quality = 1.00: * HA ALA 45 + QB ALA 45 OK 100 100 - 100 - 2.1=100 HA ASN 68 - QB ALA 45 lone 6 100 - 6 - 6548/2.9=2 HA GLN 19 - QB ALA 45 lone 5 96 - 6 - 3142/8301=2 HA TYR 39 - QB ALA 45 lone 5 98 - 5 - 3.0/9271=1 HA PRO 100 - QB ALA 45 lone 3 98 - 3 - HA GLN 89 - QB ALA 45 lone 2 99 - 2 - HA TRP 60 - QB ALA 45 lone 2 100 - 2 - HA ASP 65 - QB ALA 45 lone 2 68 - 3 - 3.6/8301=1 HA LYS 88 - QB ALA 45 lone 1 97 - 1 - HA SER 4 - QB ALA 45 lone 0 91 - 0 - HA SER 107 - QB ALA 45 lone 0 75 - 0 - Peak 1320 from cnoeabs.peaks (1.47, 1.47, 21.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 45 + QB ALA 45 OK 100 100 - 100 Peak 1321 from cnoeabs.peaks (8.51, 1.47, 21.93 ppm; 3.19 A): 3 out of 8 assignments used, quality = 0.86: * H ASP 46 + QB ALA 45 OK 83 100 - 83 - 3.6=70, 1317/2.1=21...(6) H ILE 67 + QB ALA 45 OK 10 84 - 12 - 9740/2.9=3, 1317/2.1=3...(4) H VAL 14 + QB ALA 45 OK 10 77 - 13 - 3.6/8298=3, 1317/2.1=2...(6) H ILE 28 - QB ALA 45 lone 9 100 - 9 - 3.0/8295=2, 1317/2.1=2 H GLU 56 - QB ALA 45 lone 4 75 - 6 - H SER 9 - QB ALA 45 lone 3 100 - 3 - H THR 74 - QB ALA 45 lone 2 59 - 3 - H HIS 7 - QB ALA 45 lone 1 59 - 1 - Peak 1322 from cnoeabs.peaks (8.51, 5.13, 51.71 ppm; 4.93 A): 1 out of 16 assignments used, quality = 1.00: * H ASP 46 + HA ASP 46 OK 100 100 - 100 - 3.0=100 H VAL 14 - HA ASP 46 OK 38 77 - 49 - 4.6/264=9, 4.6/253=9...(13) H ASP 46 - HA ASN 20 OK 24 77 - 31 - 6555=4, 3.9/1328=4...(13) H ILE 67 - HA ASP 46 OK 20 84 - 24 - 6560/3.6=3, 6555=3...(9) H ILE 28 - HA ASP 46 OK 17 100 - 17 - 6560/3.6=3, 1321/5.0=2...(7) H SER 9 - HA ASP 46 OK 11 100 - 11 - 4.6/9262=2, 6560/3.6=2...(4) H GLU 56 - HA ASP 46 poor 9 75 - 12 - 6711/3.0=2, 6560/3.6=2...(4) H HIS 7 - HA ASP 46 lone 4 59 - 7 - 6560/3.6=3, 4.5/9262=1 H ILE 28 - HA ASN 20 lone 3 76 - 4 - H VAL 14 - HA ASN 20 lone 2 52 - 5 - 4.6/10800=2 H THR 74 - HA ASP 46 lone 2 59 - 4 - H SER 9 - HA ASN 20 lone 2 75 - 3 - H ILE 67 - HA ASN 20 lone 2 58 - 4 - H GLU 56 - HA ASN 20 lone 2 50 - 3 - H HIS 7 - HA ASN 20 lone 1 39 - 3 - H THR 74 - HA ASN 20 lone 1 39 - 2 - Peak 1323 from cnoeabs.peaks (5.13, 5.13, 51.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 46 + HA ASP 46 OK 100 100 - 100 HA ASN 20 + HA ASN 20 OK 63 63 - 100 Peak 1324 from cnoeabs.peaks (2.58, 5.13, 51.71 ppm; 3.72 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ASP 46 + HA ASP 46 OK 100 100 - 100 - 3.0=100 HE2 LYS 13 - HA ASP 46 OK 39 99 - 40 - 6556/3.0=6, 1334/3.0=5...(17) HB2 ASP 46 - HA ASN 20 OK 16 77 - 21 - 1328=5, 1.8/1333=4...(9) HG3 GLU 75 - HA ASP 46 lone 6 100 - 6 - 1334/3.0=1 HB3 ASP 53 - HA ASP 46 lone 4 91 - 5 - HB3 ASP 53 - HA ASN 20 lone 2 64 - 3 - HE2 LYS 13 - HA ASN 20 lone 2 73 - 2 - HG3 GLU 75 - HA ASN 20 lone 1 76 - 2 - Peak 1325 from cnoeabs.peaks (3.17, 5.13, 51.71 ppm; 3.58 A): 1 out of 16 assignments used, quality = 1.00: * HB3 ASP 46 + HA ASP 46 OK 100 100 - 100 - 3.0=100 HB2 TRP 42 - HA ASP 46 OK 27 100 - 28 - 4.2/9262=7, 6563/3.6=4...(9) HB3 TRP 42 - HA ASP 46 OK 27 100 - 28 - 4.2/9262=7, 6563/3.6=4...(9) HB3 ASP 46 - HA ASN 20 OK 15 77 - 20 - 1333=4, 1.8/1328=4...(9) HA LYS 52 - HA ASP 46 OK 11 97 - 11 - 3.0/9274=2, 6563/3.6=2...(4) HB3 ASN 85 - HA ASP 46 poor 10 92 - 10 - 1333=2, 1330/3.0=2...(4) HB2 TRP 42 - HA ASN 20 lone 6 77 - 7 - 11067/3.6=3, 4.2/9262=2 HB3 TRP 42 - HA ASN 20 lone 6 77 - 7 - 11067/3.6=3, 4.2/9262=2 HB2 HIS 59 - HA ASP 46 lone 3 98 - 3 - HB3 HIS 59 - HA ASP 46 lone 3 96 - 3 - HA LYS 52 - HA ASN 20 lone 2 71 - 3 - 11067/3.6=2 HB2 TRP 16 - HA ASP 46 lone 2 75 - 2 - HB2 HIS 59 - HA ASN 20 lone 2 72 - 2 - HB3 HIS 59 - HA ASN 20 lone 2 70 - 2 - HB2 TRP 16 - HA ASN 20 lone 1 50 - 2 - HB3 ASN 85 - HA ASN 20 lone 1 65 - 1 - Peak 1326 from cnoeabs.peaks (7.86, 5.13, 51.71 ppm; 3.24 A): 3 out of 8 assignments used, quality = 0.87: * H ALA 47 + HA ASP 46 OK 84 100 - 84 - 3.6=75, 2.9/8312=10...(10) H ALA 47 + HA ASN 20 OK 12 77 - 16 - 6561=6, 9264/3.0=3...(6) HE22 GLN 49 + HA ASP 46 OK 11 85 - 13 - 1331/3.0=3, ~9375=3...(7) H ARG 66 - HA ASP 46 lone 7 84 - 8 - 6865/3.0=2, 8301/5.0=1 HE22 GLN 49 - HA ASN 20 lone 2 59 - 4 - H THR 37 - HA ASP 46 lone 2 59 - 3 - H ARG 66 - HA ASN 20 lone 1 58 - 2 - H THR 37 - HA ASN 20 lone 1 39 - 1 - Peak 1327 from cnoeabs.peaks (8.51, 2.58, 37.84 ppm; 4.21 A): 1 out of 8 assignments used, quality = 1.00: * H ASP 46 + HB2 ASP 46 OK 100 100 - 100 - 3.9=100 H VAL 14 - HB2 ASP 46 OK 20 77 - 26 - 3.6/1328=6, 6129/3.0=6...(7) H ILE 67 - HB2 ASP 46 OK 10 84 - 12 - 6556=3, 1332/1.8=2...(5) H ILE 28 - HB2 ASP 46 lone 8 100 - 8 - 1332/1.8=2, 1322/3.0=2 H SER 9 - HB2 ASP 46 lone 5 100 - 5 - 1332/1.8=1, 1322/3.0=1 H GLU 56 - HB2 ASP 46 lone 5 75 - 6 - 6711/1.8=2, 6560/4.6=1 H HIS 7 - HB2 ASP 46 lone 2 59 - 4 - 6560/4.6=2 H THR 74 - HB2 ASP 46 lone 2 59 - 4 - 4.6/7064=1 Peak 1328 from cnoeabs.peaks (5.13, 2.58, 37.84 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HA ASP 46 + HB2 ASP 46 OK 100 100 - 100 - 3.0=100 HA LYS 13 - HB2 ASP 46 OK 34 88 - 38 - 1333/1.8=6, 3.0/271=6...(15) HA ASN 20 - HB2 ASP 46 OK 19 90 - 21 - 1324=5, 1333/1.8=4...(9) HA VAL 25 - HB2 ASP 46 lone 9 90 - 9 - 6561/4.6=2, 1333/1.8=2...(4) HA PHE 99 - HB2 ASP 46 lone 7 88 - 8 - 1333/1.8=2, 6555/3.9=1 Peak 1329 from cnoeabs.peaks (2.58, 2.58, 37.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 46 + HB2 ASP 46 OK 100 100 - 100 Peak 1330 from cnoeabs.peaks (3.17, 2.58, 37.84 ppm; 3.07 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ASP 46 + HB2 ASP 46 OK 100 100 - 100 - 1.8=100 HB3 TRP 42 - HB2 ASP 46 OK 11 100 - 11 - 1325/3.0=3, 6563/4.6=2...(4) HB2 TRP 42 - HB2 ASP 46 OK 11 100 - 11 - 1325/3.0=3, 6563/4.6=2...(4) HB3 ASN 85 - HB2 ASP 46 lone 9 92 - 9 - 1334=2, ~3314=1, ~3307=1 HA LYS 52 - HB2 ASP 46 lone 8 97 - 8 - 6563/4.6=1, 3.6/6672=1 HB2 HIS 59 - HB2 ASP 46 lone 2 98 - 2 - HB3 HIS 59 - HB2 ASP 46 lone 2 96 - 2 - HB2 TRP 16 - HB2 ASP 46 lone 1 75 - 1 - Peak 1331 from cnoeabs.peaks (7.86, 2.58, 37.84 ppm; 5.52 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 47 + HB2 ASP 46 OK 100 100 - 100 - 4.6=100 HE22 GLN 49 + HB2 ASP 46 OK 49 85 - 57 - 4.5/9277=22, 4.5/9278=16...(9) H ARG 66 - HB2 ASP 46 OK 14 84 - 16 - 6558/3.9=4, 1326/3.0=3...(6) H THR 37 - HB2 ASP 46 lone 4 59 - 7 - Peak 1332 from cnoeabs.peaks (8.51, 3.17, 37.84 ppm; 4.13 A): 1 out of 16 assignments used, quality = 1.00: * H ASP 46 + HB3 ASP 46 OK 100 100 - 100 - 3.9=100 H VAL 14 - HB3 ASP 46 OK 13 77 - 17 - 6129/3.0=6, 1327/1.8=5...(4) H ILE 67 - HB3 ASP 46 poor 9 84 - 11 - 1327/1.8=3, 1322/3.0=2...(4) H ILE 28 - HB3 ASP 46 lone 7 100 - 7 - 1327/1.8=2, 1322/3.0=2 H ASP 46 - HB3 ASN 85 lone 7 71 - 9 - 3.9/1330=2, 6557=2, 3.0/1333=2 H GLU 56 - HB3 ASP 46 lone 6 75 - 8 - 6711=2, 1327/1.8=1, 6560/4.6=1 H SER 9 - HB3 ASP 46 lone 5 100 - 5 - 1327/1.8=1, 1322/3.0=1 H HIS 7 - HB3 ASP 46 lone 2 59 - 3 - 6560/4.6=2 H THR 74 - HB3 ASP 46 lone 2 59 - 3 - H ILE 67 - HB3 ASN 85 lone 1 53 - 3 - H GLU 56 - HB3 ASN 85 lone 1 46 - 3 - H ILE 28 - HB3 ASN 85 lone 1 70 - 1 - H SER 9 - HB3 ASN 85 lone 1 70 - 1 - H THR 74 - HB3 ASN 85 lone 1 35 - 2 - H VAL 14 - HB3 ASN 85 lone 1 48 - 1 - H HIS 7 - HB3 ASN 85 lone 0 35 - 1 - Peak 1333 from cnoeabs.peaks (5.13, 3.17, 37.84 ppm; 3.86 A): 1 out of 10 assignments used, quality = 1.00: * HA ASP 46 + HB3 ASP 46 OK 100 100 - 100 - 3.0=100 HA LYS 13 - HB3 ASP 46 OK 30 88 - 34 - 1328/1.8=8, ~271=4...(12) HA ASN 20 - HB3 ASP 46 OK 19 90 - 22 - 1328/1.8=4, 1325=3...(10) HA ASP 46 - HB3 ASN 85 poor 9 71 - 12 - 1325=2, 3.0/1330=2...(8) HA VAL 25 - HB3 ASP 46 lone 8 90 - 9 - 6561/4.6=2, 1328/1.8=2 HA PHE 99 - HB3 ASP 46 lone 7 88 - 8 - 1328/1.8=2, 6555/3.9=1 HA ASN 20 - HB3 ASN 85 lone 1 58 - 1 - HA LYS 13 - HB3 ASN 85 lone 1 56 - 1 - HA VAL 25 - HB3 ASN 85 lone 1 58 - 1 - HA PHE 99 - HB3 ASN 85 lone 0 56 - 1 - Peak 1334 from cnoeabs.peaks (2.58, 3.17, 37.84 ppm; 3.06 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ASP 46 + HB3 ASP 46 OK 100 100 - 100 - 1.8=100 HE2 LYS 13 - HB3 ASP 46 OK 20 99 - 20 - 1324/3.0=4, 6556/3.9=3...(10) HB2 ASP 46 - HB3 ASN 85 lone 7 71 - 10 - 1330=3, ~3314=1, ~3307=1 HG3 GLU 75 - HB3 ASP 46 lone 5 100 - 5 - HB3 ASP 53 - HB3 ASP 46 lone 4 91 - 4 - HG3 GLU 75 - HB3 ASN 85 lone 3 71 - 4 - HE2 LYS 13 - HB3 ASN 85 lone 1 68 - 1 - HB3 ASP 53 - HB3 ASN 85 lone 1 59 - 1 - Peak 1335 from cnoeabs.peaks (3.17, 3.17, 37.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 46 + HB3 ASP 46 OK 100 100 - 100 HB3 ASN 85 + HB3 ASN 85 OK 60 60 - 100 Peak 1337 from cnoeabs.peaks (7.86, 4.23, 54.83 ppm; 4.72 A): 1 out of 8 assignments used, quality = 1.00: * H ALA 47 + HA ALA 47 OK 100 100 - 100 - 2.9=100 HE22 GLN 49 - HA ALA 47 OK 14 85 - 17 - 10816/3.6=5, 1343/2.1=3...(6) H ARG 66 - HA ALA 47 OK 11 84 - 13 - 1343/2.1=3, 10816/3.6=3...(4) H ALA 47 - HA LEU 109 poor 8 67 - 12 - 6564=2, 2.9/1344=2...(4) H THR 37 - HA ALA 47 lone 6 59 - 10 - 1343/2.1=2, 4.1/9183=1...(4) H THR 37 - HA LEU 109 poor 4 33 - 12 - 6451/3.0=1, 4.1/9183=1...(4) H ARG 66 - HA LEU 109 lone 1 49 - 3 - HE22 GLN 49 - HA LEU 109 lone 1 50 - 2 - Peak 1338 from cnoeabs.peaks (4.23, 4.23, 54.83 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HA ALA 47 + HA ALA 47 OK 100 100 - 100 HA LEU 109 - HA LEU 109 OK 42 42 - 100 Peak 1339 from cnoeabs.peaks (1.43, 4.23, 54.83 ppm; 3.23 A): 1 out of 20 assignments used, quality = 1.00: * QB ALA 47 + HA ALA 47 OK 100 100 - 100 - 2.1=100 HG13 ILE 11 - HA ALA 47 OK 35 100 - 35 - ~8306=8, ~8303=4...(13) HB ILE 77 - HA ALA 47 OK 17 70 - 25 - ~8304=5, ~8309=3...(9) HB3 LYS 52 - HA ALA 47 OK 13 73 - 18 - ~10904=3, ~8305=3...(5) HG LEU 70 - HA ALA 47 OK 12 100 - 12 - 9312/3.6=3, 6565/2.9=2, ~2234=2 HG13 ILE 11 - HA LEU 109 poor 9 66 - 14 - 3.2/8061=2, 1.8/1342=1...(5) HB ILE 77 - HA LEU 109 poor 8 39 - 22 - 3.0/8310=2, 2430/3.6=2...(7) QB ALA 47 - HA LEU 109 poor 7 67 - 10 - 1344=2, 8303/4.0=1 HG2 LYS 31 - HA ALA 47 lone 6 100 - 6 - 6565/2.9=2 HB2 LEU 36 - HA LEU 109 poor 6 43 - 15 - 1029/3.0=2, ~1037=1, ~1035=1 HB2 LEU 36 - HA ALA 47 lone 5 75 - 7 - HG3 LYS 58 - HA LEU 109 lone 3 33 - 8 - HB2 LYS 88 - HA ALA 47 lone 3 65 - 4 - 3.9/1340=1 HB3 LYS 52 - HA LEU 109 lone 3 42 - 6 - HG LEU 70 - HA LEU 109 lone 3 67 - 4 - HB2 LYS 88 - HA LEU 109 lone 2 36 - 7 - 3.9/1340=2, 3412/3.6=1 QB ALA 57 - HA ALA 47 lone 2 97 - 2 - QB ALA 57 - HA LEU 109 lone 1 61 - 2 - HG3 LYS 58 - HA ALA 47 lone 1 59 - 2 - HG2 LYS 31 - HA LEU 109 lone 1 66 - 1 - Peak 1340 from cnoeabs.peaks (8.05, 4.23, 54.83 ppm; 4.82 A): 3 out of 6 assignments used, quality = 0.59: * H GLN 50 + HA ALA 47 OK 48 100 - 49 - 6581=14, 9382/3.6=9...(10) H LYS 88 + HA LEU 109 OK 12 66 - 17 - 7564/3.6=5, 4.3/9292=2...(6) H GLN 50 + HA LEU 109 OK 10 67 - 15 - 6581=3, 4.6/6615=2...(6) H LYS 88 - HA ALA 47 lone 8 100 - 8 - 4.3/9292=1 H THR 8 - HA ALA 47 lone 4 91 - 4 - H THR 8 - HA LEU 109 lone 2 55 - 3 - Peak 1341 from cnoeabs.peaks (1.63, 4.23, 54.83 ppm; 4.62 A): 6 out of 26 assignments used, quality = 0.91: HB ILE 11 + HA ALA 47 OK 55 100 - 55 - ~8306=13, 2.9/1342=9...(13) * HB2 GLN 50 + HA ALA 47 OK 51 100 - 51 - 4.0/1340=14, 1.8/1342=10...(12) HB ILE 28 + HA ALA 47 OK 26 100 - 26 - ~8305=3, ~8303=3, 752=3...(12) HB2 LEU 70 + HA ALA 47 OK 19 93 - 21 - 2209/2.1=3, ~2234=3...(10) HD2 LYS 31 + HA ALA 47 OK 19 100 - 19 - ~7420=3, ~7423=3, 1401=2...(6) HD3 LYS 31 + HA ALA 47 OK 19 100 - 19 - ~7420=3, ~7423=3, 1401=2...(6) HB ILE 11 - HA LEU 109 OK 18 66 - 27 - 2.1/8061=4, 2.9/1342=3...(13) HB2 LEU 55 - HA ALA 47 OK 18 91 - 20 - ~9293=6, ~8303=4...(5) HB3 PRO 43 - HA ALA 47 OK 14 96 - 14 - ~8304=8, 2.3/1086=3 HD2 LYS 58 - HA LEU 109 OK 13 66 - 19 - ~1820=1, ~3013=1...(6) HB ILE 28 - HA LEU 109 OK 12 66 - 18 - 752=2, ~3012=1, ~3004=1...(12) HB2 GLN 50 - HA LEU 109 poor 9 67 - 13 - 4.0/1340=3, 1.8/1342=2...(4) HG13 ILE 67 - HA ALA 47 lone 8 82 - 10 - ~8305=3, ~9731=1 HB2 ARG 66 - HA ALA 47 lone 7 65 - 10 - 3.9/1337=2, ~2043=2...(5) HD2 LYS 58 - HA ALA 47 lone 6 100 - 6 - HB3 LYS 13 - HA ALA 47 lone 5 85 - 6 - ~6561=2 HB3 PRO 43 - HA LEU 109 lone 5 60 - 7 - HB2 LEU 70 - HA LEU 109 lone 4 57 - 8 - ~9838=1 HB2 ARG 44 - HA LEU 109 lone 4 66 - 6 - HB3 LYS 13 - HA LEU 109 lone 4 50 - 7 - HB2 ARG 44 - HA ALA 47 lone 3 100 - 3 - 8293/8295=1 HB2 LEU 55 - HA LEU 109 lone 3 55 - 5 - HD3 LYS 31 - HA LEU 109 lone 2 67 - 3 - HD2 LYS 31 - HA LEU 109 lone 2 67 - 3 - HG13 ILE 67 - HA LEU 109 lone 2 48 - 4 - HB2 ARG 66 - HA LEU 109 lone 1 36 - 3 - Peak 1342 from cnoeabs.peaks (1.03, 4.23, 54.83 ppm; 5.08 A): 6 out of 8 assignments used, quality = 0.91: * HB3 GLN 50 + HA ALA 47 OK 59 100 - 59 - 4.0/1340=17, 8306/2.1=11...(12) HG12 ILE 11 + HA ALA 47 OK 58 94 - 62 - 8306/2.1=22, ~8303=10...(16) QG2 THR 33 + HA ALA 47 OK 19 98 - 19 - 9106/2.1=6, 2.1/9111=2...(5) HG12 ILE 11 + HA LEU 109 OK 19 58 - 32 - 3.2/8061=4, ~3008=3...(14) QG2 THR 37 + HA ALA 47 OK 11 71 - 15 - 9183=2, 10754/9288=2...(5) HB3 GLN 50 + HA LEU 109 OK 10 67 - 15 - 4.0/1340=4, 1411=2...(5) QG2 THR 33 - HA LEU 109 poor 7 62 - 11 - 2.1/9111=1, 8221=1, 3.2/8223=1 QG2 THR 37 - HA LEU 109 poor 5 40 - 13 - 9183=2, 2.1/9182=2...(6) Peak 1343 from cnoeabs.peaks (7.86, 1.43, 20.20 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 47 + QB ALA 47 OK 100 100 - 100 - 2.9=100 HE22 GLN 49 - QB ALA 47 lone 8 85 - 9 - 10816/3.6=2, 1337/2.1=2 H ARG 66 - QB ALA 47 lone 7 84 - 8 - 4.6/8307=1, 1337/2.1=1 H THR 37 - QB ALA 47 lone 4 59 - 6 - Peak 1344 from cnoeabs.peaks (4.23, 1.43, 20.20 ppm; 3.14 A): 1 out of 11 assignments used, quality = 1.00: * HA ALA 47 + QB ALA 47 OK 100 100 - 100 - 2.1=100 HA ILE 28 - QB ALA 47 OK 13 87 - 15 - 3.9/8305=2, 3.2/8303=2...(5) HA VAL 29 - QB ALA 47 OK 13 100 - 13 - 3.2/8303=2, 3.0/9282=2...(4) HA ALA 24 - QB ALA 47 lone 7 85 - 9 - 8973/9285=3, 8966/9289=1 HA LEU 109 - QB ALA 47 lone 7 73 - 9 - 1339=1 HA SER 38 - QB ALA 47 lone 5 98 - 5 - HA HIS 59 - QB ALA 47 lone 5 93 - 5 - HA VAL 102 - QB ALA 47 lone 4 97 - 5 - HB THR 74 - QB ALA 47 lone 4 100 - 4 - HB THR 5 - QB ALA 47 lone 3 59 - 5 - ~7421=3 HA3 GLY 106 - QB ALA 47 lone 1 100 - 1 - Peak 1345 from cnoeabs.peaks (1.43, 1.43, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 47 + QB ALA 47 OK 100 100 - 100 Peak 1346 from cnoeabs.peaks (3.46, 3.46, 57.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 49 + HA GLN 49 OK 100 100 - 100 HA LEU 51 + HA LEU 51 OK 66 66 - 100 Peak 1347 from cnoeabs.peaks (2.06, 3.46, 57.68 ppm; 3.94 A): 1 out of 16 assignments used, quality = 1.00: * HB2 GLN 49 + HA GLN 49 OK 100 100 - 100 - 3.0=100 HG3 GLN 50 - HA GLN 49 OK 38 95 - 40 - 1430/3.6=19, 1366/3.0=6...(10) HB2 GLN 49 - HA LEU 51 OK 28 72 - 39 - 1357=8, 1.8/1365=6...(13) HG2 PRO 35 - HA GLN 49 OK 19 100 - 19 - 1366/3.0=3, 6583/3.6=3...(7) HG3 GLN 50 - HA LEU 51 OK 18 64 - 28 - ~6620=7, 1438/2.9=6...(7) HG2 GLN 27 - HA GLN 49 OK 12 98 - 12 - 1366/3.0=2, 9368/3.0=1...(4) HB2 TYR 39 - HA GLN 49 OK 10 84 - 12 - 6593/3.6=3, 1366/3.0=1...(4) HG2 GLN 27 - HA LEU 51 poor 10 68 - 14 - 10327/3.0=4, 10327/4.3=3...(4) QE MET 92 - HA GLN 49 lone 8 87 - 9 - 11027/4.0=2, 1366/3.0=1...(4) HB2 TYR 39 - HA LEU 51 poor 7 54 - 13 - 1102/2.9=4, 4.0/6470=3...(5) HB2 GLU 63 - HA GLN 49 lone 4 63 - 7 - 6575/5.5=1 HG3 GLU 110 - HA GLN 49 lone 4 71 - 5 - QE MET 92 - HA LEU 51 lone 2 56 - 4 - HG2 PRO 35 - HA LEU 51 lone 2 72 - 3 - HB2 GLU 63 - HA LEU 51 lone 1 38 - 2 - HG3 GLU 110 - HA LEU 51 lone 1 44 - 2 - Peak 1348 from cnoeabs.peaks (2.25, 3.46, 57.68 ppm; 3.50 A): 1 out of 28 assignments used, quality = 1.00: * HB3 GLN 49 + HA GLN 49 OK 100 100 - 100 - 3.0=100 HB2 GLN 86 - HA GLN 49 OK 29 96 - 31 - 9367/3.0=3, 1359/3.0=3...(16) HB3 GLN 49 - HA LEU 51 OK 23 72 - 32 - 1365=6, 1.8/1357=5...(12) HB2 GLU 75 - HA GLN 49 OK 23 92 - 25 - 1359/3.0=3, 1375/4.0=2...(12) HB3 GLU 75 - HA GLN 49 OK 22 91 - 25 - 1359/3.0=2, 1375/4.0=2...(13) HB2 GLN 19 - HA GLN 49 OK 19 98 - 20 - 1359/3.0=2, 1375/4.0=2...(10) HG3 GLU 54 - HA GLN 49 OK 18 99 - 18 - 9461=2, 3.0/1631=2...(7) HG2 GLN 86 - HA GLN 49 OK 16 68 - 24 - 3.5/8316=3, 4.9/1354=2...(10) HG3 GLU 94 - HA GLN 49 OK 12 100 - 12 - 3.0/1631=2, 2622/3.0=1...(4) HG3 GLU 54 - HA LEU 51 OK 11 69 - 17 - 5.2/6677=3, 1.8/9460=2...(6) HG2 GLN 89 - HA GLN 49 OK 11 100 - 11 - 1359/3.0=1, 1375/4.0=1 HG3 GLN 89 - HA GLN 49 OK 10 97 - 10 - 1359/3.0=1, 1375/4.0=1 HB3 GLN 72 - HA GLN 49 lone 7 81 - 9 - HG2 GLN 96 - HA GLN 49 lone 6 96 - 6 - HG3 GLU 94 - HA LEU 51 lone 6 72 - 8 - 3.0/1631=1, 1.8/1449=1 HB2 GLN 86 - HA LEU 51 lone 4 66 - 7 - 3342/3.6=2, 4.6/1354=1 HG2 GLU 101 - HA GLN 49 lone 4 73 - 5 - HG3 GLU 101 - HA GLN 49 lone 4 71 - 5 - HB3 GLN 72 - HA LEU 51 lone 3 51 - 5 - 4.6/8317=1 HG2 GLN 86 - HA LEU 51 lone 2 41 - 6 - 3360/3.6=2, 4.9/1354=1 HB2 GLU 75 - HA LEU 51 lone 2 61 - 4 - HB3 GLU 75 - HA LEU 51 lone 2 60 - 4 - HG2 GLN 96 - HA LEU 51 lone 2 66 - 3 - HB2 GLN 19 - HA LEU 51 lone 2 68 - 3 - HG2 GLN 89 - HA LEU 51 lone 1 72 - 2 - HG3 GLN 89 - HA LEU 51 lone 1 66 - 1 - HG2 GLU 101 - HA LEU 51 lone 1 45 - 2 - HG3 GLU 101 - HA LEU 51 lone 1 44 - 2 - Peak 1349 from cnoeabs.peaks (2.30, 3.46, 57.68 ppm; 4.01 A): 1 out of 28 assignments used, quality = 1.00: * HG2 GLN 49 + HA GLN 49 OK 100 100 - 100 - 4.0=100 HG2 GLN 86 - HA GLN 49 OK 37 98 - 38 - 1368/3.0=4, 6585/3.6=4...(17) HB3 GLU 75 - HA GLN 49 OK 25 82 - 31 - 1360/3.0=3, 1368/3.0=3...(13) HB2 GLN 86 - HA GLN 49 OK 25 71 - 35 - 4.6/1354=3, 4.6/8316=3...(20) HB2 GLU 75 - HA GLN 49 OK 25 81 - 31 - 1360/3.0=3, 1368/3.0=3...(13) HG2 GLN 49 - HA LEU 51 OK 22 72 - 30 - 1373=6, 2.9/1357=5...(8) HB2 GLN 19 - HA GLN 49 OK 14 65 - 22 - 1368/3.0=2, 3.0/1381=2...(10) HG3 GLU 54 - HA GLN 49 OK 12 63 - 20 - 1.8/9460=3, 3.0/1631=3...(5) HG2 GLN 72 - HA GLN 49 OK 12 100 - 11 - 3.5/9354=1, 1368/3.0=1 HB3 GLN 72 - HA GLN 49 OK 12 92 - 12 - 4.6/8317=1, 1368/3.0=1...(4) HG3 GLU 101 - HA GLN 49 lone 8 96 - 8 - 1368/3.0=1, 1360/3.0=1 HG2 GLU 101 - HA GLN 49 lone 8 96 - 8 - 1360/3.0=1, 1368/3.0=1 HG3 GLU 54 - HA LEU 51 poor 7 38 - 19 - 5.2/6677=4, 1.8/9460=3...(6) HG2 GLN 86 - HA LEU 51 lone 6 67 - 9 - 3360/3.6=3, 4.9/1354=2 HG2 GLN 96 - HA GLN 49 lone 5 71 - 7 - 4.8/7204=1 HG2 GLN 72 - HA LEU 51 lone 5 72 - 7 - 3.5/9354=1 HB3 GLN 72 - HA LEU 51 lone 4 61 - 7 - 4.6/8317=1, 4.5/9354=1 HB2 ASP 26 - HA GLN 49 lone 4 88 - 4 - HB2 GLN 86 - HA LEU 51 lone 3 44 - 8 - 3342/3.6=2, 4.6/1354=2 HB3 ASP 26 - HA GLN 49 lone 3 81 - 4 - HB3 GLU 75 - HA LEU 51 lone 2 52 - 4 - HB2 GLU 75 - HA LEU 51 lone 2 51 - 4 - HG2 GLN 96 - HA LEU 51 lone 2 44 - 4 - 4.8/7204=1 HG3 GLU 101 - HA LEU 51 lone 2 66 - 3 - HG2 GLU 101 - HA LEU 51 lone 2 65 - 3 - HB2 ASP 26 - HA LEU 51 lone 1 57 - 2 - HB2 GLN 19 - HA LEU 51 lone 1 40 - 3 - HB3 ASP 26 - HA LEU 51 lone 1 51 - 2 - Peak 1350 from cnoeabs.peaks (2.45, 3.46, 57.68 ppm; 4.27 A): 1 out of 16 assignments used, quality = 1.00: * HG3 GLN 49 + HA GLN 49 OK 100 100 - 100 - 4.0=100 HE3 LYS 98 - HA LEU 51 OK 39 71 - 55 - 5.2/10152=7, 5.2/10154=6...(24) HE2 LYS 98 - HA LEU 51 OK 38 70 - 55 - 5.2/10152=7, 5.2/10154=6...(24) HE3 LYS 98 - HA GLN 49 OK 34 100 - 34 - 1361/3.0=4, 1369/3.0=4...(15) HE2 LYS 98 - HA GLN 49 OK 33 99 - 33 - 1361/3.0=4, 1369/3.0=4...(15) HG2 GLN 19 - HA GLN 49 OK 27 85 - 32 - 1369/3.0=4, 1361/3.0=4...(13) HB2 ASP 53 - HA GLN 49 OK 24 79 - 30 - 4.0/6656=5, 6586/3.6=5...(11) HG3 GLN 49 - HA LEU 51 OK 23 72 - 32 - 1381=6, 2.9/1357=6...(8) HB2 ASP 65 - HA GLN 49 OK 20 100 - 20 - 4.6/6858=5, 1361/3.0=3...(8) HB3 ASN 20 - HA GLN 49 OK 11 100 - 10 - 1369/3.0=2, 1361/3.0=2...(4) HE3 LYS 13 - HA GLN 49 poor 9 71 - 13 - ~9370=2, 6586/3.6=2...(5) HB2 ASP 65 - HA LEU 51 poor 7 71 - 11 - 4.6/6858=4 HB2 ASP 53 - HA LEU 51 poor 7 50 - 14 - 4.0/6656=7, 4.5/6677=5 HE3 LYS 13 - HA LEU 51 poor 7 44 - 15 - 8806/3.9=2, ~1453=2...(7) HG2 GLN 19 - HA LEU 51 lone 2 55 - 4 - HB3 ASN 20 - HA LEU 51 lone 2 72 - 3 - Peak 1352 from cnoeabs.peaks (7.83, 3.46, 57.68 ppm; 5.14 A): 2 out of 8 assignments used, quality = 0.99: * HE22 GLN 49 + HA GLN 49 OK 97 100 - 97 - 5.5=81, 1379/4.0=25...(14) H ARG 66 + HA GLN 49 OK 65 100 - 65 - 1371/3.0=11, 1363/3.0=10...(16) H ARG 66 - HA LEU 51 OK 45 72 - 62 - 3.9/2044=8, 6858=8...(21) HE22 GLN 49 - HA LEU 51 OK 29 72 - 40 - 6574=7, 1.7/6567=6...(10) H ALA 47 - HA GLN 49 OK 27 85 - 32 - 1363/3.0=7, 4.6/9369=6...(9) H THR 37 - HA LEU 51 OK 19 66 - 29 - 4.1/9185=7, 3.9/9190=6...(6) H THR 37 - HA GLN 49 OK 18 97 - 19 - 4.1/9185=3, 1371/3.0=2...(6) H ALA 47 - HA LEU 51 poor 9 55 - 16 - ~6615=3, 4.6/10420=3...(4) Peak 1353 from cnoeabs.peaks (8.05, 3.46, 57.68 ppm; 4.01 A): 1 out of 6 assignments used, quality = 1.00: * H GLN 50 + HA GLN 49 OK 100 100 - 100 - 3.6=100 H GLN 50 - HA LEU 51 OK 36 72 - 50 - 6617/2.9=17, 6635/3.6=15...(9) H LYS 88 - HA GLN 49 OK 29 100 - 29 - 1372/3.0=7, 1380/4.0=6...(7) H THR 8 - HA GLN 49 OK 19 91 - 20 - 1364/3.0=4, 1372/3.0=3...(6) H THR 8 - HA LEU 51 OK 17 60 - 28 - 6635/3.6=8, 6056/3.0=6...(8) H LYS 88 - HA LEU 51 OK 14 72 - 20 - 6635/3.6=11, 6617/2.9=5 Peak 1354 from cnoeabs.peaks (8.09, 3.46, 57.68 ppm; 3.84 A): 6 out of 8 assignments used, quality = 0.94: H LYS 52 + HA LEU 51 OK 72 72 - 100 - 3.6=100 * H LYS 52 + HA GLN 49 OK 50 100 - 50 - 6635/3.6=14, 6634=10...(16) H ASN 87 + HA GLN 49 OK 31 100 - 31 - 6597/3.6=15, 7522/3.0=5...(8) H THR 8 + HA LEU 51 OK 18 60 - 30 - 6056/3.0=5, 1465/3.0=5...(8) H ASN 87 + HA LEU 51 OK 18 72 - 25 - 6631/2.9=5, 1465/3.0=4...(7) H THR 8 + HA GLN 49 OK 13 91 - 14 - 6597/3.6=5, 9351/3.0=2 H LEU 109 - HA LEU 51 poor 7 38 - 17 - 1465/3.0=3, 1481/3.9=2...(8) H LEU 109 - HA GLN 49 lone 2 63 - 4 - Peak 1355 from cnoeabs.peaks (0.47, 3.46, 57.68 ppm; 4.07 A): 4 out of 12 assignments used, quality = 0.95: QD2 LEU 51 + HA LEU 51 OK 72 72 - 100 - 3.9=100 HG3 LYS 98 + HA LEU 51 OK 48 72 - 67 - 3.0/10152=10...(25) HB2 LYS 52 + HA LEU 51 OK 48 72 - 66 - 6645/3.6=12, 1.8/1516=9...(18) * HB2 LYS 52 + HA GLN 49 OK 41 100 - 41 - 1.8/1516=7, 4.0/1354=6...(11) QD2 LEU 51 - HA GLN 49 OK 30 100 - 30 - 1475=5, 3.1/1459=4...(8) HG3 LYS 98 - HA GLN 49 OK 23 100 - 23 - 3.0/10152=4, 3.0/10154=3...(8) QG2 VAL 14 - HA LEU 51 OK 19 50 - 38 - 8816/2.9=6, 8090/3.0=6...(14) HG12 ILE 77 - HA LEU 51 OK 16 52 - 30 - 4.1/2428=5, 1463/3.0=3...(12) QD2 LEU 15 - HA LEU 51 poor 9 45 - 19 - 6645/3.6=3, 1455/3.0=1...(7) HG12 ILE 77 - HA GLN 49 lone 6 82 - 8 - 4.1/2428=2 QG2 VAL 14 - HA GLN 49 lone 5 79 - 7 - QD2 LEU 15 - HA GLN 49 lone 4 73 - 6 - Peak 1356 from cnoeabs.peaks (1.40, 3.46, 57.68 ppm; 3.98 A): 6 out of 26 assignments used, quality = 0.85: HB3 LYS 52 + HA LEU 51 OK 43 72 - 60 - 6646/3.6=10, 1516=10...(19) * HB3 LYS 52 + HA GLN 49 OK 43 100 - 43 - 1516=8, 4.0/1354=6...(13) HG LEU 70 + HA LEU 51 OK 29 45 - 63 - ~9408=15, ~9407=15...(15) HB2 LYS 88 + HA GLN 49 OK 19 100 - 19 - 3402/3.6=8, 3.9/1353=3...(5) HG13 ILE 11 + HA LEU 51 OK 12 52 - 23 - ~6620=3, ~8907=3...(8) HG3 LYS 84 + HA LEU 51 OK 10 61 - 17 - 5.1/6677=3, 6646/3.6=2 QB ALA 64 - HA GLN 49 poor 10 92 - 11 - 9694/5.5=3, 9695/3.0=2...(4) QB ALA 47 - HA GLN 49 poor 10 73 - 13 - ~1363=2, ~1371=2...(4) HG LEU 70 - HA GLN 49 poor 8 73 - 11 - 2.1/9826=4, 2.1/9495=2 QB ALA 47 - HA LEU 51 poor 8 45 - 17 - 10904/3.9=3, 3.6/10420=2...(6) HB2 LYS 88 - HA LEU 51 poor 8 72 - 11 - 6646/3.6=2, 3.9/1353=2 HD3 LYS 84 - HA LEU 51 poor 7 56 - 12 - 6646/3.6=2, 6.2/6677=2 HG LEU 17 - HA LEU 51 lone 6 68 - 9 - 6646/3.6=1 HG3 LYS 84 - HA GLN 49 lone 5 92 - 5 - HD3 LYS 84 - HA GLN 49 lone 5 87 - 6 - HG13 ILE 11 - HA GLN 49 lone 5 82 - 6 - HG LEU 17 - HA GLN 49 lone 4 98 - 4 - HD3 LYS 58 - HA LEU 51 lone 4 43 - 10 - QB ALA 64 - HA LEU 51 lone 4 61 - 6 - 9694/6858=1 HD3 LYS 58 - HA GLN 49 lone 3 70 - 5 - HG3 LYS 31 - HA GLN 49 lone 3 85 - 3 - HG3 LYS 31 - HA LEU 51 lone 3 55 - 5 - HG2 LYS 31 - HA LEU 51 lone 3 51 - 5 - HG2 LYS 31 - HA GLN 49 lone 2 81 - 3 - QB ALA 3 - HA GLN 49 lone 1 99 - 1 - QB ALA 3 - HA LEU 51 lone 1 69 - 1 - Peak 1357 from cnoeabs.peaks (3.46, 2.06, 28.17 ppm; 3.90 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 49 + HB2 GLN 49 OK 100 100 - 100 - 3.0=100 HA ARG 66 + HB2 GLN 49 OK 51 100 - 51 - 1365/1.8=9, 1373/2.9=7...(16) HA LEU 51 - HB2 GLN 49 OK 35 97 - 37 - 1365/1.8=6, 1347=5...(13) HA ALA 95 - HB2 GLN 49 OK 16 93 - 17 - 1365/1.8=3, 1373/2.9=2...(10) HB3 TRP 80 - HB2 GLN 49 OK 13 94 - 13 - 1365/1.8=2, 8608/3.9=2...(8) HB2 SER 38 - HB2 GLN 49 lone 5 71 - 8 - 6582/4.3=2 Peak 1358 from cnoeabs.peaks (2.06, 2.06, 28.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 49 + HB2 GLN 49 OK 100 100 - 100 Peak 1359 from cnoeabs.peaks (2.25, 2.06, 28.17 ppm; 3.05 A): 1 out of 14 assignments used, quality = 1.00: * HB3 GLN 49 + HB2 GLN 49 OK 100 100 - 100 - 1.8=100 HB2 GLN 86 - HB2 GLN 49 OK 24 96 - 25 - 1375/2.9=3, 4.0/9356=2...(12) HB2 GLU 75 - HB2 GLN 49 OK 20 92 - 22 - 3.0/9370=3, 1375/2.9=2...(9) HB3 GLU 75 - HB2 GLN 49 OK 20 91 - 22 - 3.0/9370=3, 1375/2.9=2...(9) HB2 GLN 19 - HB2 GLN 49 OK 18 98 - 18 - 3.0/1361=2, 1375/2.9=2...(8) HG2 GLN 86 - HB2 GLN 49 OK 13 68 - 19 - 3.5/9357=2, 1375/2.9=2...(6) HG2 GLN 89 - HB2 GLN 49 OK 11 100 - 10 - 1375/2.9=1, 1383/2.9=1 HG3 GLU 54 - HB2 GLN 49 OK 10 99 - 10 - 9461/3.0=1 HG3 GLN 89 - HB2 GLN 49 poor 10 97 - 10 - 1375/2.9=1 HG3 GLU 94 - HB2 GLN 49 lone 6 100 - 6 - HB3 GLN 72 - HB2 GLN 49 lone 5 81 - 6 - HG2 GLN 96 - HB2 GLN 49 lone 4 96 - 4 - HG2 GLU 101 - HB2 GLN 49 lone 4 73 - 5 - HG3 GLU 101 - HB2 GLN 49 lone 3 71 - 5 - Peak 1360 from cnoeabs.peaks (2.30, 2.06, 28.17 ppm; 3.36 A): 1 out of 14 assignments used, quality = 1.00: * HG2 GLN 49 + HB2 GLN 49 OK 100 100 - 100 - 2.9=100 HG2 GLN 86 - HB2 GLN 49 OK 28 98 - 29 - 1368/1.8=4, 3.5/9357=3...(12) HB3 GLU 75 - HB2 GLN 49 OK 21 82 - 26 - 3.0/9370=3, 1368/1.8=3...(11) HB2 GLU 75 - HB2 GLN 49 OK 21 81 - 26 - 3.0/9370=3, 1368/1.8=3...(11) HB2 GLN 86 - HB2 GLN 49 OK 19 71 - 26 - 1368/1.8=3, 4.0/9356=3...(13) HB2 GLN 19 - HB2 GLN 49 OK 13 65 - 20 - 3.0/1361=3, 1368/1.8=2...(7) HG2 GLN 72 - HB2 GLN 49 lone 8 100 - 7 - 1368/1.8=1 HB3 GLN 72 - HB2 GLN 49 lone 7 92 - 8 - 1368/1.8=1 HG3 GLU 101 - HB2 GLN 49 lone 7 96 - 7 - 1368/1.8=1 HG2 GLU 101 - HB2 GLN 49 lone 7 96 - 7 - 1368/1.8=1 HG3 GLU 54 - HB2 GLN 49 poor 7 63 - 10 - 9461/3.0=1, ~9460=1...(4) HB2 ASP 26 - HB2 GLN 49 lone 3 88 - 4 - HG2 GLN 96 - HB2 GLN 49 lone 3 71 - 5 - HB3 ASP 26 - HB2 GLN 49 lone 3 81 - 4 - Peak 1361 from cnoeabs.peaks (2.45, 2.06, 28.17 ppm; 3.41 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLN 49 + HB2 GLN 49 OK 100 100 - 100 - 2.9=100 HG2 GLN 19 - HB2 GLN 49 OK 21 85 - 25 - 1369/1.8=4, 1382=3...(10) HE3 LYS 98 - HB2 GLN 49 OK 20 100 - 20 - 1369/1.8=3, 1377/2.9=2...(10) HE2 LYS 98 - HB2 GLN 49 OK 20 99 - 20 - 1369/1.8=3, 1377/2.9=2...(10) HB2 ASP 53 - HB2 GLN 49 OK 15 79 - 19 - 1.8/9370=3, 6586/4.3=3...(8) HB2 ASP 65 - HB2 GLN 49 OK 15 100 - 15 - 4.6/1363=3, 1369/1.8=2...(6) HB3 ASN 20 - HB2 GLN 49 lone 9 100 - 8 - 1369/1.8=2, 1377/2.9=1 HE3 LYS 13 - HB2 GLN 49 lone 7 71 - 10 - 1.8/9370=2, 1369/1.8=1, ~9372=1 Peak 1363 from cnoeabs.peaks (7.83, 2.06, 28.17 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 49 + HB2 GLN 49 OK 100 100 - 100 - 4.5=100 H ARG 66 + HB2 GLN 49 OK 55 100 - 55 - 1371/1.8=11, 1387/2.9=11...(10) H ALA 47 - HB2 GLN 49 OK 36 85 - 42 - 4.6/9277=15, 4.6/9280=14...(7) H THR 37 - HB2 GLN 49 OK 12 97 - 12 - 1371/1.8=2, 1379/2.9=2...(4) Peak 1364 from cnoeabs.peaks (8.05, 2.06, 28.17 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.96: * H GLN 50 + HB2 GLN 49 OK 96 100 - 96 - 4.3=91, 6584/1.8=17...(12) H LYS 88 - HB2 GLN 49 OK 30 100 - 30 - 1372/1.8=9, 1380/2.9=8...(5) H THR 8 - HB2 GLN 49 OK 19 91 - 21 - 1372/1.8=5, 1380/2.9=4...(7) Peak 1365 from cnoeabs.peaks (3.46, 2.25, 28.17 ppm; 3.86 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 49 + HB3 GLN 49 OK 100 100 - 100 - 3.0=100 HA ARG 66 + HB3 GLN 49 OK 50 100 - 51 - 1357/1.8=9, 1373/2.9=7...(16) HA LEU 51 - HB3 GLN 49 OK 34 97 - 36 - 1357/1.8=6, 6582/4.3=4...(13) HA ALA 95 - HB3 GLN 49 OK 16 93 - 17 - 1357/1.8=3, 1373/2.9=2...(10) HB3 TRP 80 - HB3 GLN 49 OK 13 94 - 13 - 1357/1.8=2, 8608/3.9=2...(7) HB2 SER 38 - HB3 GLN 49 lone 5 71 - 7 - 6582/4.3=2 Peak 1366 from cnoeabs.peaks (2.06, 2.25, 28.17 ppm; 3.24 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLN 49 + HB3 GLN 49 OK 100 100 - 100 - 1.8=100 HG3 GLN 50 - HB3 GLN 49 OK 27 95 - 28 - 1430/4.3=10, 1374/2.9=3...(10) HG2 PRO 35 - HB3 GLN 49 OK 15 100 - 15 - 1374/2.9=2, 1382/2.9=2...(7) HG2 GLN 27 - HB3 GLN 49 lone 8 98 - 8 - 1374/2.9=1, 1382/2.9=1 HB2 TYR 39 - HB3 GLN 49 lone 7 84 - 8 - 6593/4.3=2 QE MET 92 - HB3 GLN 49 lone 6 87 - 6 - 11027/2.9=2 HB2 GLU 63 - HB3 GLN 49 lone 3 63 - 5 - HG3 GLU 110 - HB3 GLN 49 lone 3 71 - 3 - Peak 1367 from cnoeabs.peaks (2.25, 2.25, 28.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 49 + HB3 GLN 49 OK 100 100 - 100 Peak 1368 from cnoeabs.peaks (2.30, 2.25, 28.17 ppm; 3.31 A): 1 out of 14 assignments used, quality = 1.00: * HG2 GLN 49 + HB3 GLN 49 OK 100 100 - 100 - 2.9=100 HG2 GLN 86 - HB3 GLN 49 OK 33 98 - 34 - 1360/1.8=4, 3.5/9359=4...(17) HB3 GLU 75 - HB3 GLN 49 OK 22 82 - 27 - 3.0/9372=3, 1360/1.8=3...(11) HB2 GLU 75 - HB3 GLN 49 OK 22 81 - 27 - 3.0/9372=3, 1360/1.8=3...(11) HB2 GLN 86 - HB3 GLN 49 OK 22 71 - 31 - 4.6/9359=3, 4.0/9358=3...(15) HB2 GLN 19 - HB3 GLN 49 OK 15 65 - 23 - 3.0/1369=3, 1.8/525=3...(7) HG2 GLN 72 - HB3 GLN 49 lone 9 100 - 9 - 1360/1.8=1 HB3 GLN 72 - HB3 GLN 49 lone 8 92 - 9 - 1360/1.8=1 HG3 GLU 101 - HB3 GLN 49 lone 8 96 - 8 - 1360/1.8=1 HG2 GLU 101 - HB3 GLN 49 lone 7 96 - 7 - 1360/1.8=1 HG3 GLU 54 - HB3 GLN 49 poor 7 63 - 11 - 9461/3.0=1, ~9460=1, ~1449=1 HG2 GLN 96 - HB3 GLN 49 lone 5 71 - 7 - HB2 ASP 26 - HB3 GLN 49 lone 3 88 - 3 - HB3 ASP 26 - HB3 GLN 49 lone 3 81 - 3 - Peak 1369 from cnoeabs.peaks (2.45, 2.25, 28.17 ppm; 3.35 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLN 49 + HB3 GLN 49 OK 100 100 - 100 - 2.9=100 HG2 GLN 19 - HB3 GLN 49 OK 23 85 - 27 - 1361/1.8=4, 1377/2.9=3...(13) HE3 LYS 98 - HB3 GLN 49 OK 20 100 - 20 - 1361/1.8=3, 1377/2.9=2...(10) HE2 LYS 98 - HB3 GLN 49 OK 20 99 - 20 - 1361/1.8=3, 1377/2.9=2...(10) HB2 ASP 53 - HB3 GLN 49 OK 15 79 - 19 - 6586/4.3=3, ~9370=3...(8) HB2 ASP 65 - HB3 GLN 49 OK 14 100 - 14 - 4.6/1371=3, 1361/1.8=2...(5) HB3 ASN 20 - HB3 GLN 49 lone 9 100 - 9 - 1361/1.8=1, 1377/2.9=1 HE3 LYS 13 - HB3 GLN 49 lone 7 71 - 9 - ~9370=1, 1361/1.8=1, 1.8/9372=1 Peak 1371 from cnoeabs.peaks (7.83, 2.25, 28.17 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 49 + HB3 GLN 49 OK 99 100 - 99 - 4.5=95, 1379/2.9=25...(11) H ARG 66 + HB3 GLN 49 OK 51 100 - 51 - 1387/2.9=10, 1363/1.8=10...(10) H ALA 47 - HB3 GLN 49 OK 27 85 - 32 - 4.6/9278=9, 4.6/9373=7...(7) H THR 37 - HB3 GLN 49 OK 11 97 - 11 - 1363/1.8=2, 4.1/9188=2...(5) Peak 1372 from cnoeabs.peaks (8.05, 2.25, 28.17 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 50 + HB3 GLN 49 OK 100 100 - 100 - 4.3=100 H LYS 88 - HB3 GLN 49 OK 41 100 - 41 - 1380/2.9=9, 1364/1.8=9...(12) H THR 8 - HB3 GLN 49 OK 21 91 - 22 - 1364/1.8=6, 1380/2.9=4...(6) Peak 1373 from cnoeabs.peaks (3.46, 2.30, 33.25 ppm; 4.01 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 49 + HG2 GLN 49 OK 100 100 - 100 - 4.0=100 HA ARG 66 + HG2 GLN 49 OK 53 100 - 54 - 1381/1.8=9, 3.0/1379=9...(14) HA LEU 51 - HG2 GLN 49 OK 27 97 - 28 - 1357/2.9=5, 1365/2.9=5...(8) HA ALA 95 - HG2 GLN 49 OK 13 93 - 14 - 1365/2.9=2, 1357/2.9=2...(6) HB3 TRP 80 - HG2 GLN 49 OK 10 94 - 11 - 6567/3.5=2, 1365/2.9=2...(6) HB2 SER 38 - HG2 GLN 49 lone 3 71 - 5 - Peak 1374 from cnoeabs.peaks (2.06, 2.30, 33.25 ppm; 3.29 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLN 49 + HG2 GLN 49 OK 100 100 - 100 - 2.9=100 HG3 GLN 50 - HG2 GLN 49 OK 23 95 - 24 - 4.9/1380=5, 1382/1.8=5...(9) HG2 PRO 35 - HG2 GLN 49 OK 15 100 - 15 - 1382/1.8=3, 1366/2.9=2...(6) HG2 GLN 27 - HG2 GLN 49 lone 7 98 - 7 - 1382/1.8=1, 1366/2.9=1 HB2 TYR 39 - HG2 GLN 49 lone 6 84 - 6 - 1382/1.8=1, 1366/2.9=1 QE MET 92 - HG2 GLN 49 lone 5 87 - 6 - 11027/1.8=2 HB2 GLU 63 - HG2 GLN 49 lone 4 63 - 6 - ~1962=1, 6575/3.5=1 HG3 GLU 110 - HG2 GLN 49 lone 3 71 - 3 - Peak 1375 from cnoeabs.peaks (2.25, 2.30, 33.25 ppm; 2.57 A): 6 out of 14 assignments used, quality = 0.92: * HB3 GLN 49 + HG2 GLN 49 OK 80 100 - 80 - 2.9=68, 1383/1.8=9...(17) HB2 GLN 86 + HG2 GLN 49 OK 21 96 - 22 - 1383/1.8=2, 1.8/3347=2...(9) HB2 GLU 75 + HG2 GLN 49 OK 16 92 - 17 - 1383/1.8=2, 1359/2.9=1...(4) HB3 GLU 75 + HG2 GLN 49 OK 15 91 - 17 - 1383/1.8=2, 1359/2.9=1...(4) HB2 GLN 19 + HG2 GLN 49 OK 13 98 - 14 - 1383/1.8=2, 3.0/1377=2...(5) HG2 GLN 86 + HG2 GLN 49 OK 12 68 - 18 - 3.5/1378=2, 1.8/3365=2...(6) HG2 GLN 89 - HG2 GLN 49 lone 9 100 - 9 - 1383/1.8=1 HG3 GLN 89 - HG2 GLN 49 lone 9 97 - 9 - 1383/1.8=1 HG3 GLU 54 - HG2 GLN 49 lone 5 99 - 5 - HB3 GLN 72 - HG2 GLN 49 lone 4 81 - 4 - HG2 GLN 96 - HG2 GLN 49 lone 3 96 - 3 - HG3 GLU 94 - HG2 GLN 49 lone 3 100 - 3 - HG2 GLU 101 - HG2 GLN 49 lone 3 73 - 3 - HG3 GLU 101 - HG2 GLN 49 lone 3 71 - 3 - Peak 1376 from cnoeabs.peaks (2.30, 2.30, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 49 + HG2 GLN 49 OK 100 100 - 100 Peak 1377 from cnoeabs.peaks (2.45, 2.30, 33.25 ppm; 2.72 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLN 49 + HG2 GLN 49 OK 100 100 - 100 - 1.8=100 HG2 GLN 19 - HG2 GLN 49 OK 14 85 - 17 - 1369/2.9=2, 1361/2.9=2...(6) HE3 LYS 98 - HG2 GLN 49 OK 12 100 - 12 - 1361/2.9=2, 1369/2.9=2...(4) HE2 LYS 98 - HG2 GLN 49 OK 12 99 - 12 - 1361/2.9=2, 1369/2.9=2...(4) HB2 ASP 65 - HG2 GLN 49 OK 10 100 - 10 - 4.6/1379=2, 6578/3.5=1...(5) HB2 ASP 53 - HG2 GLN 49 lone 8 79 - 10 - 1369/2.9=1, 1361/2.9=1...(5) HB3 ASN 20 - HG2 GLN 49 lone 6 100 - 5 - HE3 LYS 13 - HG2 GLN 49 lone 4 71 - 6 - Peak 1378 from cnoeabs.peaks (6.75, 2.30, 33.25 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: * HE21 GLN 49 + HG2 GLN 49 OK 100 100 - 100 - 3.5=100 HE21 GLN 86 - HG2 GLN 49 OK 36 98 - 37 - 1386/1.8=6, 1.7/7518=5...(17) HD22 ASN 78 - HG2 GLN 49 OK 24 100 - 24 - 1.7/9360=5, 1386/1.8=5...(8) HE21 GLN 89 - HG2 GLN 49 OK 15 99 - 15 - 1386/1.8=3, 3.5/1375=2...(4) Peak 1379 from cnoeabs.peaks (7.83, 2.30, 33.25 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.98: * HE22 GLN 49 + HG2 GLN 49 OK 98 100 - 98 - 3.5=95, 6578/1.8=19...(15) H ARG 66 - HG2 GLN 49 OK 39 100 - 39 - 1387/1.8=9, 3.0/1373=6...(13) H ALA 47 - HG2 GLN 49 OK 15 85 - 18 - 4.6/9374=4, 1387/1.8=3...(6) H THR 37 - HG2 GLN 49 lone 6 97 - 6 - 1387/1.8=1, 1371/2.9=1 Peak 1380 from cnoeabs.peaks (8.05, 2.30, 33.25 ppm; 4.80 A): 3 out of 3 assignments used, quality = 0.87: * H GLN 50 + HG2 GLN 49 OK 72 100 - 72 - 1364/2.9=26, 1388/1.8=22...(8) H LYS 88 + HG2 GLN 49 OK 40 100 - 40 - 1388/1.8=10, 1372/2.9=9...(8) H THR 8 + HG2 GLN 49 OK 20 91 - 22 - 1388/1.8=6, 1364/2.9=5...(5) Peak 1381 from cnoeabs.peaks (3.46, 2.45, 33.25 ppm; 3.88 A): 2 out of 12 assignments used, quality = 0.99: * HA GLN 49 + HG3 GLN 49 OK 98 100 - 98 - 4.0=94, 3.0/1383=12...(14) HA ARG 66 + HG3 GLN 49 OK 50 100 - 50 - 1373/1.8=9, 3.0/1387=8...(13) HA LEU 51 - HG3 GLN 49 OK 25 97 - 26 - 1357/2.9=5, 1365/2.9=5...(8) HA GLN 49 - HG2 GLN 19 OK 14 51 - 28 - 3.0/1369=4, 3.0/1361=3...(12) HA ALA 95 - HG3 GLN 49 OK 12 93 - 13 - 1373/1.8=2, 1365/2.9=2...(6) HB3 TRP 80 - HG3 GLN 49 poor 10 94 - 10 - 6567/3.5=2, 1373/1.8=2...(6) HB2 SER 38 - HG3 GLN 49 lone 3 71 - 5 - HA ARG 66 - HG2 GLN 19 lone 2 51 - 4 - HA LEU 51 - HG2 GLN 19 lone 2 47 - 4 - HB3 TRP 80 - HG2 GLN 19 lone 1 44 - 3 - 2544/5.0=1 HA ALA 95 - HG2 GLN 19 lone 1 43 - 2 - HB2 SER 38 - HG2 GLN 19 lone 0 30 - 1 - Peak 1382 from cnoeabs.peaks (2.06, 2.45, 33.25 ppm; 3.19 A): 1 out of 16 assignments used, quality = 1.00: * HB2 GLN 49 + HG3 GLN 49 OK 100 100 - 100 - 2.9=100 HG3 GLN 50 - HG3 GLN 49 OK 24 95 - 25 - 4.9/1388=5, 1374/1.8=5...(10) HG2 PRO 35 - HG3 GLN 49 OK 15 100 - 14 - 1374/1.8=3, 1366/2.9=2...(6) HB2 GLN 49 - HG2 GLN 19 OK 12 51 - 23 - 1361=4, 1.8/1369=4...(10) HG2 GLN 27 - HG3 GLN 49 lone 7 98 - 7 - 1374/1.8=2, 1366/2.9=1 QE MET 92 - HG3 GLN 49 lone 5 87 - 6 - 11027=1, 1374/1.8=1 HB2 TYR 39 - HG3 GLN 49 lone 5 84 - 6 - 1374/1.8=1, 1366/2.9=1 HB2 GLU 63 - HG3 GLN 49 lone 4 63 - 6 - 6575/3.5=1, ~1962=1 HG3 GLN 50 - HG2 GLN 19 lone 3 45 - 6 - 1434/1.8=2, 4.9/6586=1 HG3 GLU 110 - HG3 GLN 49 lone 2 71 - 3 - HB2 TYR 39 - HG2 GLN 19 lone 1 37 - 3 - 9203/3.5=1 HG2 GLN 27 - HG2 GLN 19 lone 1 48 - 1 - HG2 PRO 35 - HG2 GLN 19 lone 0 51 - 1 - QE MET 92 - HG2 GLN 19 lone 0 39 - 1 - HB2 GLU 63 - HG2 GLN 19 lone 0 26 - 1 - HG3 GLU 110 - HG2 GLN 19 lone 0 30 - 0 - Peak 1383 from cnoeabs.peaks (2.25, 2.45, 33.25 ppm; 2.67 A): 2 out of 28 assignments used, quality = 0.92: * HB3 GLN 49 + HG3 GLN 49 OK 87 100 - 87 - 2.9=76, 1375/1.8=14...(18) HB2 GLN 19 + HG2 GLN 19 OK 41 48 - 85 - 3.0=70, 1.8/527=11...(16) HB2 GLN 86 - HG3 GLN 49 OK 21 96 - 22 - 1375/1.8=3, 518=3...(8) HB2 GLU 75 - HG3 GLN 49 OK 18 92 - 19 - 1375/1.8=3, 518=2...(7) HB3 GLU 75 - HG3 GLN 49 OK 17 91 - 19 - 1375/1.8=3, 518=2...(7) HB2 GLN 19 - HG3 GLN 49 OK 15 98 - 15 - 1375/1.8=2, 518=2...(7) HG2 GLN 86 - HG3 GLN 49 OK 11 68 - 17 - 1375/1.8=2, 3.5/1386=2 HG2 GLN 89 - HG3 GLN 49 OK 10 100 - 10 - 1375/1.8=2 HG3 GLN 89 - HG3 GLN 49 lone 10 97 - 10 - 1375/1.8=2 HB3 GLN 49 - HG2 GLN 19 poor 8 51 - 17 - 1369=3, 1.8/1361=2...(4) HG3 GLU 54 - HG3 GLN 49 lone 5 99 - 5 - HG2 GLN 89 - HG2 GLN 19 lone 4 51 - 7 - 525/3.0=1 HB3 GLN 72 - HG3 GLN 49 lone 3 81 - 4 - HB2 GLU 75 - HG2 GLN 19 lone 3 42 - 8 - HB3 GLU 75 - HG2 GLN 19 lone 3 41 - 8 - HG3 GLN 89 - HG2 GLN 19 lone 3 47 - 7 - HG3 GLU 94 - HG3 GLN 49 lone 3 100 - 3 - HG2 GLU 101 - HG3 GLN 49 lone 3 73 - 3 - HG2 GLN 96 - HG3 GLN 49 lone 3 96 - 3 - HG3 GLU 101 - HG3 GLN 49 lone 3 71 - 3 - HB2 GLN 86 - HG2 GLN 19 lone 2 46 - 5 - HB3 GLN 72 - HG2 GLN 19 lone 2 35 - 5 - HG2 GLN 96 - HG2 GLN 19 lone 2 46 - 4 - HG3 GLU 94 - HG2 GLN 19 lone 1 51 - 2 - HG3 GLU 54 - HG2 GLN 19 lone 1 48 - 3 - HG2 GLU 101 - HG2 GLN 19 lone 1 31 - 3 - HG3 GLU 101 - HG2 GLN 19 lone 1 30 - 3 - HG2 GLN 86 - HG2 GLN 19 lone 1 28 - 3 - Peak 1384 from cnoeabs.peaks (2.30, 2.45, 33.25 ppm; 2.65 A): 1 out of 28 assignments used, quality = 1.00: * HG2 GLN 49 + HG3 GLN 49 OK 100 100 - 100 - 1.8=100 HB2 GLN 19 - HG2 GLN 19 OK 22 27 - 83 - 3.0=69, 1.8/527=11...(16) HG2 GLN 86 - HG3 GLN 49 OK 19 98 - 19 - 1368/2.9=2, 1360/2.9=2...(6) HB3 GLU 75 - HG3 GLN 49 OK 14 82 - 17 - 1368/2.9=1, 1360/2.9=1...(7) HB2 GLU 75 - HG3 GLN 49 OK 14 81 - 17 - 1368/2.9=1, 1360/2.9=1...(6) HB2 GLN 86 - HG3 GLN 49 OK 13 71 - 18 - 518=2, 1368/2.9=1...(7) HG2 GLN 49 - HG2 GLN 19 poor 8 51 - 16 - 1377=4, 2.9/1369=2...(6) HB2 GLN 19 - HG3 GLN 49 poor 8 65 - 12 - 1.8/527=2, 518=1, 3.0/509=1 HG2 GLN 72 - HG3 GLN 49 lone 4 100 - 4 - HG3 GLU 101 - HG3 GLN 49 lone 4 96 - 4 - HB3 GLN 72 - HG3 GLN 49 lone 4 92 - 4 - HG2 GLU 101 - HG3 GLN 49 lone 4 96 - 4 - HB3 GLU 75 - HG2 GLN 19 lone 2 36 - 6 - HB2 ASP 26 - HG3 GLN 49 lone 2 88 - 2 - HB2 GLU 75 - HG2 GLN 19 lone 2 35 - 6 - HG3 GLU 54 - HG3 GLN 49 lone 2 63 - 3 - HB3 ASP 26 - HG3 GLN 49 lone 2 81 - 2 - HB3 GLN 72 - HG2 GLN 19 lone 2 42 - 5 - HG2 GLN 72 - HG2 GLN 19 lone 2 51 - 3 - HG2 GLN 96 - HG3 GLN 49 lone 2 71 - 2 - HG2 GLN 86 - HG2 GLN 19 lone 1 47 - 3 - HG3 GLU 101 - HG2 GLN 19 lone 1 46 - 3 - HG2 GLU 101 - HG2 GLN 19 lone 1 45 - 3 - HB2 GLN 86 - HG2 GLN 19 lone 1 30 - 3 - HG2 GLN 96 - HG2 GLN 19 lone 1 30 - 3 - HG3 GLU 54 - HG2 GLN 19 lone 1 26 - 2 - HB2 ASP 26 - HG2 GLN 19 lone 0 40 - 0 - HB3 ASP 26 - HG2 GLN 19 lone 0 35 - 0 - Peak 1385 from cnoeabs.peaks (2.45, 2.45, 33.25 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 49 + HG3 GLN 49 OK 100 100 - 100 HG2 GLN 19 - HG2 GLN 19 OK 38 38 - 100 Peak 1386 from cnoeabs.peaks (6.75, 2.45, 33.25 ppm; 3.85 A): 1 out of 8 assignments used, quality = 1.00: * HE21 GLN 49 + HG3 GLN 49 OK 100 100 - 100 - 3.5=100 HE21 GLN 86 - HG3 GLN 49 OK 30 98 - 31 - 1378/1.8=8, ~9359=4...(12) HD22 ASN 78 - HG3 GLN 49 OK 24 100 - 24 - 1378/1.8=5, 1.7/9361=5...(8) HE21 GLN 89 - HG3 GLN 49 OK 14 99 - 14 - 1378/1.8=3, 6579/3.5=2...(4) HE21 GLN 49 - HG2 GLN 19 OK 13 51 - 25 - 6571=4, 1.7/6578=4...(8) HE21 GLN 89 - HG2 GLN 19 lone 4 48 - 7 - 7586/3.8=1 HE21 GLN 86 - HG2 GLN 19 lone 2 47 - 4 - HD22 ASN 78 - HG2 GLN 19 lone 1 51 - 1 - Peak 1387 from cnoeabs.peaks (7.83, 2.45, 33.25 ppm; 3.43 A): 2 out of 8 assignments used, quality = 0.99: * HE22 GLN 49 + HG3 GLN 49 OK 98 100 - 98 - 3.5=95, 1379/1.8=22...(15) H ARG 66 + HG3 GLN 49 OK 47 100 - 47 - 6856=10, 1379/1.8=9...(15) H ALA 47 - HG3 GLN 49 OK 18 85 - 21 - 4.6/9375=5, 1379/1.8=3...(7) HE22 GLN 49 - HG2 GLN 19 OK 12 51 - 23 - 6578=5, 1.7/6571=3...(8) H THR 37 - HG3 GLN 49 lone 7 97 - 7 - 1379/1.8=1, 1371/2.9=1 H ALA 47 - HG2 GLN 19 poor 4 38 - 11 - 3142/3.8=8, 9264/5.0=2 H ARG 66 - HG2 GLN 19 lone 2 51 - 3 - H THR 37 - HG2 GLN 19 lone 0 47 - 1 - Peak 1388 from cnoeabs.peaks (8.05, 2.45, 33.25 ppm; 4.49 A): 4 out of 6 assignments used, quality = 0.87: * H GLN 50 + HG3 GLN 49 OK 74 100 - 74 - 1364/2.9=23, 6586=21...(9) H LYS 88 + HG3 GLN 49 OK 32 100 - 32 - 1380/1.8=11, 1372/2.9=8...(5) H THR 8 + HG3 GLN 49 OK 18 91 - 20 - 1380/1.8=5, 1364/2.9=5...(5) H GLN 50 + HG2 GLN 19 OK 13 51 - 25 - 6586=5, 6592/1.8=5...(8) H LYS 88 - HG2 GLN 19 lone 4 51 - 8 - 7555/3.8=2, 10069/3.0=2 H THR 8 - HG2 GLN 19 lone 1 41 - 2 - Peak 1389 from cnoeabs.peaks (8.05, 3.70, 58.64 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 50 + HA GLN 50 OK 100 100 - 100 - 3.0=100 H LYS 88 - HA GLN 50 OK 31 100 - 31 - 10054=6, 1412/3.0=3...(10) H THR 8 - HA GLN 50 OK 17 91 - 18 - 6617/3.6=4, 1412/3.0=3...(7) Peak 1390 from cnoeabs.peaks (3.70, 3.70, 58.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 50 + HA GLN 50 OK 100 100 - 100 Peak 1391 from cnoeabs.peaks (1.63, 3.70, 58.64 ppm; 3.84 A): 1 out of 13 assignments used, quality = 1.00: * HB2 GLN 50 + HA GLN 50 OK 100 100 - 100 - 3.0=100 HB ILE 11 - HA GLN 50 OK 42 100 - 42 - 157/3.0=8, 2.9/1392=7...(18) HD2 LYS 58 - HA GLN 50 OK 35 100 - 35 - 1.8/9565=5, 3.0/9563=4...(12) HB2 LEU 55 - HA GLN 50 OK 26 91 - 28 - 1663=4, 1.8/1672=3...(13) HD3 LYS 31 - HA GLN 50 OK 19 100 - 19 - 1414/3.0=2, 6590/3.0=2...(9) HD2 LYS 31 - HA GLN 50 OK 19 100 - 19 - 1414/3.0=2, 6590/3.0=2...(9) HB ILE 28 - HA GLN 50 OK 18 100 - 18 - 1414/3.0=2, 6590/3.0=2...(8) HB2 LEU 70 - HA GLN 50 OK 11 93 - 11 - 6619/3.6=3 HB3 PRO 43 - HA GLN 50 poor 10 96 - 10 - 2.3/9564=1 HG13 ILE 67 - HA GLN 50 poor 9 82 - 11 - 2.1/9750=1, 6619/3.6=1 HB2 ARG 44 - HA GLN 50 lone 9 100 - 9 - 10896/3.9=2, 6590/3.0=1 HB2 ARG 66 - HA GLN 50 poor 8 65 - 13 - 6619/3.6=2, ~6582=2...(4) HB3 LYS 13 - HA GLN 50 lone 8 85 - 9 - 4.9/1400=2, 4.9/1399=1 Peak 1392 from cnoeabs.peaks (1.03, 3.70, 58.64 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 50 + HA GLN 50 OK 100 100 - 100 - 3.0=100 HG12 ILE 11 - HA GLN 50 OK 39 94 - 42 - 1433/3.9=6, 1424/3.9=6...(19) QG2 THR 33 - HA GLN 50 OK 16 98 - 16 - 6591/3.0=3, 9107/3.0=2...(7) QG2 THR 37 - HA GLN 50 OK 12 71 - 17 - 4.0/6465=3, 6620/3.6=3...(6) Peak 1393 from cnoeabs.peaks (2.39, 3.70, 58.64 ppm; 3.59 A): 4 out of 10 assignments used, quality = 0.95: * HG2 GLN 50 + HA GLN 50 OK 92 100 - 92 - 3.9=76, 1421/3.0=20...(11) HG2 GLU 75 + HA GLN 50 OK 17 95 - 18 - 1.8/1400=6, 6592/3.0=3...(4) HG3 GLN 19 + HA GLN 50 OK 14 100 - 14 - 6592/3.0=3, ~6586=2...(5) HG2 GLU 56 + HA GLN 50 OK 10 100 - 11 - 4.0/9527=2, 1416/3.0=1...(5) HB2 PHE 41 - HA GLN 50 lone 6 100 - 6 - 1416/3.0=1, 1434/3.9=1 HG2 GLN 19 - HA GLN 50 lone 6 70 - 9 - ~6592=2, ~1416=1, 6592/3.0=1 HB3 LEU 17 - HA GLN 50 lone 5 81 - 7 - 4.6/1398=2 HB2 PRO 100 - HA GLN 50 lone 4 91 - 4 - HB2 GLN 81 - HA GLN 50 lone 3 70 - 5 - HB2 GLU 101 - HA GLN 50 lone 2 65 - 3 - Peak 1394 from cnoeabs.peaks (2.04, 3.70, 58.64 ppm; 3.51 A): 2 out of 6 assignments used, quality = 0.94: * HG3 GLN 50 + HA GLN 50 OK 90 100 - 90 - 3.9=71, 1.8/1393=20...(10) HB2 GLN 49 + HA GLN 50 OK 42 95 - 45 - 1364/3.0=14, ~6584=6...(12) HG2 PRO 35 - HA GLN 50 OK 26 92 - 28 - 1006=4, 1417/3.0=3...(13) HB2 TYR 39 - HA GLN 50 OK 24 99 - 25 - 4.0/6471=5, 1.8/1399=4...(10) QE MET 92 - HA GLN 50 lone 9 100 - 9 - 11028/3.9=2, 6593/3.0=1 HG2 GLN 27 - HA GLN 50 lone 5 79 - 6 - Peak 1396 from cnoeabs.peaks (7.35, 3.70, 58.64 ppm; 4.55 A): 3 out of 6 assignments used, quality = 0.85: * HE22 GLN 50 + HA GLN 50 OK 80 100 - 80 - 5.7=51, 3.5/1393=21...(5) HH2 TRP 16 + HA GLN 50 OK 20 100 - 20 - 6595/3.0=5, 1428/3.9=3...(7) HZ2 TRP 48 + HA GLN 50 OK 10 75 - 14 - 6595/3.0=2, 1428/3.9=2...(6) HE22 GLN 81 - HA GLN 50 lone 9 94 - 9 - 6595/3.0=2, 1428/3.9=1...(4) HZ3 TRP 42 - HA GLN 50 lone 7 96 - 7 - 6595/3.0=2, 1428/3.9=1 HZ PHE 10 - HA GLN 50 lone 4 75 - 6 - Peak 1397 from cnoeabs.peaks (7.70, 3.70, 58.64 ppm; 4.36 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 51 + HA GLN 50 OK 100 100 - 100 - 3.6=100 H TYR 39 - HA GLN 50 OK 45 96 - 47 - 6471=12, 6596/3.0=7...(11) QD PHE 79 - HA GLN 50 OK 24 99 - 24 - 6596/3.0=4, 1420/3.0=3...(8) HE3 TRP 16 - HA GLN 50 OK 14 96 - 14 - 4.3/1396=3, 6596/3.0=2...(6) H VAL 69 - HA GLN 50 OK 13 98 - 13 - 6596/3.0=4, 1420/3.0=2...(5) H LYS 84 - HA GLN 50 OK 12 63 - 19 - 6596/3.0=3, 4.2/10542=2...(10) Peak 1398 from cnoeabs.peaks (8.38, 3.70, 58.64 ppm; 4.35 A): 2 out of 7 assignments used, quality = 0.57: * H ASP 53 + HA GLN 50 OK 49 100 - 50 - 4.0/1400=17, 6657=15...(8) H ASP 18 + HA GLN 50 OK 14 96 - 15 - 6657=4, 6658/3.6=4, 9382/3.0=3 H TRP 48 - HA GLN 50 poor 10 79 - 13 - 9382/3.0=7, 6632/3.6=4 H ALA 73 - HA GLN 50 lone 8 100 - 8 - 6632/3.6=3, 9382/3.0=2 H VAL 103 - HA GLN 50 lone 4 99 - 4 - 6632/3.6=2 H GLU 110 - HA GLN 50 lone 4 79 - 5 - 6632/3.6=1 H ILE 77 - HA GLN 50 lone 3 61 - 4 - 6632/3.6=2 Peak 1399 from cnoeabs.peaks (2.48, 3.70, 58.64 ppm; 3.98 A): 5 out of 10 assignments used, quality = 0.80: * HB2 ASP 53 + HA GLN 50 OK 45 100 - 46 - 1.8/1400=23, 4.0/1398=11...(8) HG3 GLN 49 + HA GLN 50 OK 39 79 - 50 - 6586/3.0=10, ~1364=9...(11) HB3 TYR 39 + HA GLN 50 OK 22 79 - 28 - 4.0/6471=6, 1.8/1394=5...(9) HG3 GLN 86 + HA GLN 50 OK 14 85 - 17 - ~6585=3, 5.0/10021=3...(8) HE3 LYS 13 + HA GLN 50 OK 11 100 - 11 - 1.8/1400=4, 6586/3.0=1 HE3 LYS 98 - HA GLN 50 lone 6 70 - 9 - 6586/3.0=2, 10701/3.6=2, ~6586=2 HE2 LYS 98 - HA GLN 50 lone 6 63 - 9 - 6586/3.0=2, 10701/3.6=2, ~6586=2 HG3 GLN 81 - HA GLN 50 lone 5 95 - 6 - 3.5/1396=2 HB2 ASP 65 - HA GLN 50 lone 4 87 - 5 - 6586/3.0=1 HB3 ASN 20 - HA GLN 50 lone 1 73 - 2 - Peak 1400 from cnoeabs.peaks (2.56, 3.70, 58.64 ppm; 4.07 A): 2 out of 4 assignments used, quality = 0.51: * HB3 ASP 53 + HA GLN 50 OK 43 100 - 43 - 1608=17, 4.0/1398=12...(7) HG3 GLU 75 + HA GLN 50 OK 14 85 - 17 - 1.8/1393=5, ~6592=2...(5) HE2 LYS 13 - HA GLN 50 lone 7 73 - 9 - 1.8/1399=3, ~6586=1 HB2 ASP 46 - HA GLN 50 lone 5 91 - 5 - 9277/3.9=2, 9277/1394=1 Peak 1401 from cnoeabs.peaks (4.23, 1.63, 28.67 ppm; 4.55 A): 6 out of 55 assignments used, quality = 0.94: * HA ALA 47 + HB2 GLN 50 OK 51 100 - 51 - 1340/4.0=14, 1342/1.8=10...(12) HA SER 38 + HB2 GLN 50 OK 47 98 - 48 - 1083/3.0=8, 6581/4.0=7...(14) HA ILE 28 + HG13 ILE 67 OK 39 65 - 60 - 747/1.8=6, ~6361=5...(27) HA ILE 28 + HB2 GLN 50 OK 28 87 - 32 - 1411/1.8=4, 10414/3.0=4...(15) HA VAL 29 + HG13 ILE 67 OK 27 81 - 33 - ~6370=6, ~6374=5...(12) HA ILE 28 + HD2 LYS 58 OK 25 81 - 31 - 3.9/769=3, 3.9/777=2...(16) HA VAL 29 - HB2 GLN 50 OK 24 100 - 24 - 1411/1.8=4, 10414/3.0=3...(9) HA ALA 47 - HD3 LYS 31 OK 20 100 - 20 - ~7420=3, ~7423=3, 1341=3...(6) HA ALA 47 - HD2 LYS 31 OK 20 100 - 20 - ~7420=3, ~7423=3, 1341=3...(6) HA3 GLY 106 - HG13 ILE 67 OK 13 81 - 16 - ~8438=4, ~8439=4...(5) HA LEU 109 - HD2 LYS 58 OK 13 68 - 19 - 1341=2, 2997/3.0=2...(7) HA ILE 28 - HD3 LYS 31 OK 12 87 - 14 - 3.0/6359=1 HA ILE 28 - HD2 LYS 31 OK 12 87 - 14 - 3.0/6359=1 HB THR 74 - HB2 GLN 50 OK 12 100 - 12 - 10414/3.0=2, 6581/4.0=2...(5) HA ALA 24 - HB2 GLN 50 OK 11 85 - 13 - 8939/1.8=2, 10414/3.0=2...(6) HA VAL 102 - HB2 GLN 50 OK 11 97 - 11 - 1411/1.8=2, 10414/3.0=2...(5) HA HIS 59 - HB2 GLN 50 poor 10 93 - 11 - 11081/4.6=3, 10415/3.0=2...(5) HA VAL 102 - HG13 ILE 67 poor 10 76 - 13 - HA LEU 109 - HB2 GLN 50 poor 9 73 - 13 - 1340/4.0=3, 1342/1.8=2...(5) HA ALA 47 - HG13 ILE 67 lone 8 82 - 10 - ~8305=3, 1341=1, ~9731=1 HA ALA 24 - HG13 ILE 67 poor 8 64 - 12 - ~9742=2, 3.0/8941=2...(5) HB THR 74 - HG13 ILE 67 lone 7 82 - 8 - ~2133=1, ~2117=1 HA VAL 29 - HD2 LYS 58 lone 7 96 - 7 - 3.0/6368=1, ~6370=1 HA ALA 47 - HD2 LYS 58 lone 6 97 - 6 - HA SER 38 - HD2 LYS 58 lone 6 94 - 6 - HA VAL 29 - HD2 LYS 31 lone 5 100 - 5 - HA VAL 29 - HD3 LYS 31 lone 5 100 - 5 - HA ALA 24 - HD2 LYS 58 lone 5 80 - 6 - 3.6/9572=2 HA3 GLY 106 - HB2 GLN 50 lone 4 100 - 4 - HB THR 74 - HD2 LYS 58 lone 4 97 - 4 - HA HIS 59 - HD2 LYS 58 lone 4 88 - 4 - 10443/5.5=2 HA VAL 102 - HD2 LYS 58 lone 3 92 - 4 - HB THR 5 - HD2 LYS 31 lone 3 59 - 6 - HB THR 5 - HD3 LYS 31 lone 3 59 - 6 - HA ALA 24 - HD3 LYS 31 lone 3 85 - 4 - HA ALA 24 - HD2 LYS 31 lone 3 85 - 4 - HA SER 38 - HD2 LYS 31 lone 3 98 - 3 - HA SER 38 - HD3 LYS 31 lone 3 98 - 3 - HB THR 74 - HD3 LYS 31 lone 3 100 - 3 - HB THR 74 - HD2 LYS 31 lone 3 100 - 3 - HA VAL 102 - HD3 LYS 31 lone 3 97 - 3 - HA VAL 102 - HD2 LYS 31 lone 3 97 - 3 - HA LEU 109 - HD3 LYS 31 lone 2 73 - 3 - HA LEU 109 - HD2 LYS 31 lone 2 73 - 3 - HA SER 38 - HG13 ILE 67 lone 2 78 - 3 - HA LEU 109 - HG13 ILE 67 lone 2 53 - 4 - HA HIS 59 - HG13 ILE 67 lone 2 71 - 2 - HA3 GLY 106 - HD3 LYS 31 lone 1 100 - 1 - HA3 GLY 106 - HD2 LYS 31 lone 1 100 - 1 - HA HIS 59 - HD2 LYS 31 lone 1 93 - 1 - HA HIS 59 - HD3 LYS 31 lone 1 93 - 1 - HA3 GLY 106 - HD2 LYS 58 lone 1 96 - 1 - HB THR 5 - HB2 GLN 50 lone 1 59 - 2 - HB THR 5 - HD2 LYS 58 lone 1 55 - 2 - HB THR 5 - HG13 ILE 67 lone 1 42 - 1 - Peak 1402 from cnoeabs.peaks (8.05, 1.63, 28.67 ppm; 4.59 A): 1 out of 15 assignments used, quality = 1.00: * H GLN 50 + HB2 GLN 50 OK 100 100 - 100 - 4.0=100 H GLN 50 - HD2 LYS 58 OK 31 97 - 32 - 6590=4, 3.0/1391=4...(12) H LYS 88 - HB2 GLN 50 OK 31 100 - 31 - 1389/3.0=8, 1412/1.8=7...(5) H THR 8 - HB2 GLN 50 OK 26 91 - 29 - 1412/1.8=6, 1430/3.0=5...(7) H LYS 88 - HD2 LYS 31 OK 21 100 - 21 - 7557/3.6=5, 7556/3.0=4...(6) H LYS 88 - HD3 LYS 31 OK 21 100 - 21 - 7557/3.6=5, 7556/3.0=4...(6) H GLN 50 - HD3 LYS 31 OK 20 100 - 20 - 6590=3, 6590/1.8=3...(8) H GLN 50 - HD2 LYS 31 OK 20 100 - 20 - 6590=3, 6590/1.8=3...(8) H LYS 88 - HD2 LYS 58 OK 17 97 - 17 - 7556/1.8=2, ~3393=1...(8) H GLN 50 - HG13 ILE 67 poor 10 82 - 12 - 6590=1, 4.6/6619=1...(5) H THR 8 - HD2 LYS 58 lone 8 85 - 9 - 4.0/8691=2, 4.0/1805=1 H LYS 88 - HG13 ILE 67 lone 6 82 - 7 - 10068/3.0=2, ~8436=1 H THR 8 - HG13 ILE 67 lone 4 69 - 6 - 4.0/8691=2, 4.6/8035=1 H THR 8 - HD3 LYS 31 lone 4 91 - 4 - H THR 8 - HD2 LYS 31 lone 4 91 - 4 - Peak 1403 from cnoeabs.peaks (3.70, 1.63, 28.67 ppm; 3.99 A): 2 out of 45 assignments used, quality = 1.00: * HA GLN 50 + HB2 GLN 50 OK 100 100 - 100 - 3.0=100 HA LEU 55 + HD2 LYS 58 OK 56 95 - 59 - 9565/1.8=10, 9563/3.0=8...(27) HD2 PRO 35 - HB2 GLN 50 OK 39 100 - 39 - 1431/3.0=5, 1413/1.8=5...(18) HA GLN 50 - HD2 LYS 58 OK 38 97 - 39 - 1391=6, 9565/1.8=5...(13) HB3 SER 38 - HB2 GLN 50 OK 36 100 - 36 - 1413/1.8=5, 1094/4.6=5...(14) HA GLU 63 - HG13 ILE 67 OK 31 64 - 48 - 9750/2.1=7, ~10469=6...(16) HA LEU 55 - HG13 ILE 67 OK 27 80 - 34 - 3.6/6717=3, 1660/5.1=3...(18) HA LEU 83 - HD2 LYS 58 OK 27 94 - 29 - 9565/1.8=6, 9563/3.0=4...(10) HA LEU 55 - HB2 GLN 50 OK 25 99 - 25 - 1413/1.8=3, 1422/3.0=2...(13) HA GLN 50 - HD3 LYS 31 OK 22 100 - 22 - 1391=3, 1391/1.8=2...(10) HA GLN 50 - HD2 LYS 31 OK 22 100 - 22 - 1391=3, 1391/1.8=2...(10) HA LEU 83 - HB2 GLN 50 OK 22 98 - 22 - 11197/4.0=6, 1413/1.8=3...(6) HA GLN 96 - HD2 LYS 58 OK 17 97 - 17 - 9565/1.8=3, 9563/3.0=2...(6) HA GLU 63 - HD2 LYS 58 OK 15 80 - 20 - 9565/1.8=3, 9662/3.0=2...(6) HB3 PHE 79 - HB2 GLN 50 OK 15 73 - 20 - ~1420=2, 1413/1.8=2...(10) HD2 PRO 35 - HG13 ILE 67 OK 14 82 - 17 - ~10469=3, 9750/2.1=2...(6) HA LEU 83 - HG13 ILE 67 OK 11 78 - 14 - 9750/2.1=2, 10535/1.8=2...(4) HD2 PRO 35 - HD2 LYS 58 OK 11 97 - 12 - 9565/1.8=2, 9563/3.0=1...(4) HA GLN 50 - HG13 ILE 67 OK 10 82 - 12 - 1391=1, 3.6/6619=1 HA GLN 96 - HB2 GLN 50 lone 10 100 - 10 - 1413/1.8=1, 1431/3.0=1 HA LEU 55 - HD3 LYS 31 lone 9 99 - 9 - HA LEU 55 - HD2 LYS 31 lone 9 99 - 9 - HA LEU 83 - HD3 LYS 31 lone 7 98 - 7 - 10534/3.0=1 HA LEU 83 - HD2 LYS 31 lone 7 98 - 7 - 10534/3.0=1 HA2 GLY 97 - HB2 GLN 50 lone 7 71 - 9 - 3.6/9385=2 HB3 SER 38 - HD2 LYS 58 lone 6 97 - 7 - 9565/1.8=1 HB3 PHE 79 - HD2 LYS 58 lone 6 68 - 9 - ~11097=1, 9565/1.8=1 HA GLU 63 - HB2 GLN 50 lone 6 85 - 7 - HA GLU 63 - HD3 LYS 31 lone 5 85 - 6 - HA GLU 63 - HD2 LYS 31 lone 5 85 - 6 - HA GLN 96 - HG13 ILE 67 lone 4 82 - 5 - HA2 GLY 97 - HD2 LYS 58 lone 4 66 - 6 - ~9574=1 HD2 PRO 35 - HD3 LYS 31 lone 3 100 - 3 - HD2 PRO 35 - HD2 LYS 31 lone 3 100 - 3 - HA GLN 96 - HD3 LYS 31 lone 3 100 - 3 - HA GLN 96 - HD2 LYS 31 lone 3 100 - 3 - HB3 PHE 79 - HG13 ILE 67 lone 2 53 - 5 - HB3 SER 38 - HD2 LYS 31 lone 2 100 - 2 - HB3 SER 38 - HD3 LYS 31 lone 2 100 - 2 - HB3 SER 38 - HG13 ILE 67 lone 2 82 - 3 - HB3 PHE 79 - HD2 LYS 31 lone 2 73 - 2 - HB3 PHE 79 - HD3 LYS 31 lone 2 73 - 2 - HA2 GLY 97 - HD2 LYS 31 lone 1 71 - 1 - HA2 GLY 97 - HD3 LYS 31 lone 1 71 - 1 - HA2 GLY 97 - HG13 ILE 67 lone 1 52 - 2 - Peak 1404 from cnoeabs.peaks (1.63, 1.63, 28.67 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 97 97 - 100 HG13 ILE 67 + HG13 ILE 67 OK 61 61 - 100 Peak 1405 from cnoeabs.peaks (1.03, 1.63, 28.67 ppm; 3.76 A): 2 out of 20 assignments used, quality = 1.00: * HB3 GLN 50 + HB2 GLN 50 OK 100 100 - 100 - 1.8=100 HG12 ILE 11 + HB2 GLN 50 OK 54 94 - 57 - 1433/3.0=7, 1424/3.0=7...(22) HB3 GLN 50 - HD2 LYS 58 OK 32 97 - 33 - 1414=5, 3.0/1391=3...(13) HG12 ILE 11 - HD3 LYS 31 OK 26 94 - 27 - 171=3, 1.8/179=3...(10) HG12 ILE 11 - HD2 LYS 31 OK 26 94 - 27 - 171=3, 1.8/179=3...(10) HG12 ILE 11 - HG13 ILE 67 OK 23 72 - 32 - 8766/1.8=4, ~10288=4...(13) QG2 THR 33 - HB2 GLN 50 OK 23 98 - 24 - 9107=4, 1433/3.0=3...(9) HB3 GLN 50 - HD2 LYS 31 OK 23 100 - 23 - 1414=3, 1414/1.8=2...(9) HB3 GLN 50 - HD3 LYS 31 OK 23 100 - 23 - 1414=3, 1414/1.8=2...(9) QG2 THR 37 - HD2 LYS 58 OK 22 66 - 33 - 9186/3.0=10, 9187/3.0=9...(6) HG12 ILE 11 - HD2 LYS 58 OK 14 89 - 16 - 171=2, 8766/3.0=1...(4) QG2 THR 33 - HG13 ILE 67 OK 13 77 - 17 - 9105/1.8=4, 9107=2...(5) QG2 THR 37 - HB2 GLN 50 OK 10 71 - 14 - 6620/4.6=2, 1392/3.0=2...(6) HB3 GLN 50 - HG13 ILE 67 poor 10 82 - 11 - 1414=1 QG2 THR 33 - HD2 LYS 58 lone 8 93 - 9 - 9107=2, 9105/3.0=2 QG2 THR 33 - HD2 LYS 31 lone 7 98 - 8 - 9106/3.0=1, 9107=1 QG2 THR 33 - HD3 LYS 31 lone 7 98 - 8 - 9106/3.0=1, 9107=1 QG2 THR 37 - HG13 ILE 67 lone 4 52 - 7 - 8257/2.1=1 QG2 THR 37 - HD2 LYS 31 lone 3 71 - 4 - QG2 THR 37 - HD3 LYS 31 lone 3 71 - 4 - Peak 1406 from cnoeabs.peaks (2.39, 1.63, 28.67 ppm; 4.95 A): 2 out of 50 assignments used, quality = 1.00: * HG2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 - 3.0=100 HG2 GLU 56 + HG13 ILE 67 OK 54 81 - 67 - 9516/2.1=15, 1726/5.1=9...(15) HG2 GLN 50 - HD2 LYS 58 OK 39 97 - 40 - 1423=4, 1.8/1432=4...(13) HB2 PHE 41 - HD2 LYS 58 OK 34 96 - 35 - 1151/3.0=5, ~1824=4...(16) HG2 GLN 50 - HD2 LYS 31 OK 32 100 - 32 - 1423=4, 1.8/1432=4...(13) HG2 GLN 50 - HD3 LYS 31 OK 32 100 - 32 - 1423=4, 1.8/1432=4...(13) HG2 GLU 75 - HB2 GLN 50 OK 24 95 - 26 - ~1400=6, 1393/3.0=5...(7) HG2 GLU 56 - HD2 LYS 58 OK 24 96 - 25 - 9528/5.0=7, 1732/5.5=5...(5) HG3 GLN 19 - HB2 GLN 50 OK 23 100 - 23 - 1416/1.8=4, 1393/3.0=4...(8) HG2 GLU 56 - HB2 GLN 50 OK 20 100 - 20 - 1416/1.8=3, 1393/3.0=3...(9) HB2 PHE 41 - HB2 GLN 50 OK 20 100 - 20 - 1416/1.8=3, 4.0/9232=3...(11) HB2 PRO 100 - HD3 LYS 31 OK 13 91 - 15 - ~869=2, ~858=2, ~839=2...(5) HB2 PRO 100 - HD2 LYS 31 OK 13 91 - 15 - ~869=2, ~858=2, ~839=2...(5) HG2 GLN 50 - HG13 ILE 67 OK 13 82 - 15 - ~10469=2, 1.8/1432=1...(5) HG2 GLN 19 - HB2 GLN 50 OK 12 70 - 18 - ~1416=3, ~1393=3...(7) HB2 PRO 100 - HB2 GLN 50 OK 10 91 - 11 - 1416/1.8=2, 1434/3.0=1 HB3 LEU 17 - HB2 GLN 50 poor 8 81 - 10 - 1416/1.8=2, 1393/3.0=2 HB3 LEU 17 - HD2 LYS 58 poor 8 75 - 11 - 462/1.8=1 HG2 GLU 56 - HD2 LYS 31 lone 7 100 - 7 - HG2 GLU 56 - HD3 LYS 31 lone 7 100 - 7 - HG2 GLU 75 - HD2 LYS 58 lone 6 90 - 7 - 9946/5.5=2 HB2 GLN 81 - HB2 GLN 50 lone 6 70 - 8 - HB3 LEU 17 - HG13 ILE 67 lone 5 59 - 8 - HB2 PHE 41 - HG13 ILE 67 lone 5 81 - 6 - HB2 PHE 41 - HD3 LYS 31 lone 4 100 - 4 - HB2 PHE 41 - HD2 LYS 31 lone 4 100 - 4 - HB3 LEU 17 - HD3 LYS 31 lone 4 81 - 5 - HB3 LEU 17 - HD2 LYS 31 lone 4 81 - 5 - HG3 GLN 19 - HD2 LYS 31 lone 3 100 - 3 - HG3 GLN 19 - HD3 LYS 31 lone 3 100 - 3 - HG3 GLN 19 - HD2 LYS 58 lone 3 97 - 3 - HB2 GLN 81 - HD2 LYS 58 lone 3 64 - 5 - HB2 GLU 101 - HB2 GLN 50 lone 3 65 - 5 - HB2 PRO 100 - HG13 ILE 67 lone 3 69 - 4 - HB2 PRO 100 - HD2 LYS 58 lone 2 85 - 3 - HG2 GLU 75 - HD2 LYS 31 lone 2 95 - 2 - HG2 GLU 75 - HD3 LYS 31 lone 2 95 - 2 - HG2 GLN 19 - HD3 LYS 31 lone 2 69 - 3 - HG2 GLN 19 - HD2 LYS 31 lone 2 69 - 3 - HB2 GLU 101 - HG13 ILE 67 lone 2 47 - 4 - HG2 GLU 75 - HG13 ILE 67 lone 2 73 - 3 - HG3 GLN 19 - HG13 ILE 67 lone 2 82 - 2 - HG2 GLN 19 - HD2 LYS 58 lone 2 64 - 2 - HB2 GLU 101 - HD2 LYS 31 lone 2 65 - 2 - HB2 GLU 101 - HD3 LYS 31 lone 2 65 - 2 - HB2 GLN 81 - HD2 LYS 31 lone 1 69 - 2 - HB2 GLN 81 - HD3 LYS 31 lone 1 69 - 2 - HB2 GLU 101 - HD2 LYS 58 lone 1 60 - 2 - HB2 GLN 81 - HG13 ILE 67 lone 1 50 - 2 - HG2 GLN 19 - HG13 ILE 67 lone 1 50 - 2 - Peak 1407 from cnoeabs.peaks (2.04, 1.63, 28.67 ppm; 3.97 A): 1 out of 30 assignments used, quality = 1.00: * HG3 GLN 50 + HB2 GLN 50 OK 100 100 - 100 - 3.0=100 HB2 GLN 49 - HB2 GLN 50 OK 39 95 - 42 - 1364/4.0=14, 1394/3.0=7...(11) HB2 TYR 39 - HB2 GLN 50 OK 37 99 - 38 - 1417/1.8=5, 1426/3.0=5...(15) HG2 PRO 35 - HB2 GLN 50 OK 34 92 - 37 - 1417/1.8=5, 1394/3.0=4...(20) HG3 GLN 50 - HD2 LYS 58 OK 28 97 - 29 - 1432=4, 1.8/1423=3...(10) HG3 GLN 50 - HD3 LYS 31 OK 23 100 - 23 - 1432=3, 1432/1.8=3...(10) HG3 GLN 50 - HD2 LYS 31 OK 23 100 - 23 - 1432=3, 1432/1.8=3...(10) HG2 PRO 35 - HG13 ILE 67 OK 13 70 - 18 - 10469/2.1=5, ~9750=2...(7) QE MET 92 - HB2 GLN 50 OK 11 100 - 11 - 11028/3.0=4, 1417/1.8=2...(5) HG2 GLN 27 - HG13 ILE 67 OK 11 58 - 18 - 10469/2.1=5, ~8433=2...(7) HG2 GLN 27 - HD3 LYS 31 OK 10 79 - 13 - ~869=1, ~858=1...(4) HG2 GLN 27 - HD2 LYS 31 OK 10 79 - 13 - ~869=1, ~858=1...(4) HG3 GLN 50 - HG13 ILE 67 poor 9 82 - 11 - 10469/2.1=2, 1432=1 HG2 GLN 27 - HB2 GLN 50 lone 8 79 - 10 - 1417/1.8=1 HG2 PRO 35 - HD2 LYS 58 lone 7 87 - 9 - 8254/10871=1, ~9565=1 HB2 GLN 49 - HG13 ILE 67 lone 6 73 - 9 - 10469/2.1=3, ~10906=2 HB2 GLN 49 - HD2 LYS 58 lone 5 90 - 6 - 4.3/6590=2 HG2 GLN 27 - HD2 LYS 58 lone 5 73 - 7 - 8254/10871=1 HB2 GLN 49 - HD2 LYS 31 lone 3 95 - 4 - 4.3/6590=1 HB2 GLN 49 - HD3 LYS 31 lone 3 95 - 4 - 4.3/6590=1 QE MET 92 - HG13 ILE 67 lone 3 81 - 4 - 10469/2.1=1 HB2 TYR 39 - HD2 LYS 58 lone 3 95 - 3 - HB2 TYR 39 - HG13 ILE 67 lone 3 80 - 4 - QE MET 92 - HD2 LYS 58 lone 3 96 - 3 - HG2 PRO 35 - HD3 LYS 31 lone 3 92 - 3 - HG2 PRO 35 - HD2 LYS 31 lone 3 92 - 3 - QE MET 92 - HD3 LYS 31 lone 2 100 - 2 - QE MET 92 - HD2 LYS 31 lone 2 100 - 2 - HB2 TYR 39 - HD3 LYS 31 lone 2 99 - 2 - HB2 TYR 39 - HD2 LYS 31 lone 2 99 - 2 - Peak 1410 from cnoeabs.peaks (7.70, 1.63, 28.67 ppm; 4.77 A): 1 out of 30 assignments used, quality = 1.00: * H LEU 51 + HB2 GLN 50 OK 100 100 - 100 - 4.6=100 H TYR 39 - HB2 GLN 50 OK 42 96 - 44 - 6471/3.0=10, 6473/3.0=9...(10) H VAL 69 - HG13 ILE 67 OK 34 78 - 44 - 6933/3.2=11, 6922/5.1=8...(12) QD PHE 79 - HB2 GLN 50 OK 25 99 - 26 - 1420/1.8=4, 1397/3.0=4...(9) H LEU 51 - HG13 ILE 67 OK 19 82 - 23 - 9404/4.0=6, 6887/5.1=4...(6) H LEU 51 - HD2 LYS 58 OK 18 97 - 19 - 3.6/1391=4, 4.6/1414=3...(5) H VAL 69 - HB2 GLN 50 OK 18 98 - 18 - 6596/4.0=3, 1420/1.8=3...(5) HE3 TRP 16 - HB2 GLN 50 OK 16 96 - 16 - 1429/3.0=2, 1397/3.0=2...(7) H LEU 51 - HD2 LYS 31 OK 13 100 - 13 - 3.6/1391=2, 4.6/1414=2...(5) H LEU 51 - HD3 LYS 31 OK 13 100 - 13 - 3.6/1391=2, 4.6/1414=2...(5) H VAL 69 - HD2 LYS 58 OK 13 94 - 14 - 6926/3.0=2, ~9809=1, 4.6/6898=1 QD PHE 79 - HD2 LYS 58 OK 11 95 - 12 - 10899/1.8=2, ~11097=2 H VAL 69 - HD2 LYS 31 lone 9 98 - 9 - 4.7/6947=1 H VAL 69 - HD3 LYS 31 lone 9 98 - 9 - 4.7/6947=1 HE3 TRP 16 - HD2 LYS 58 lone 9 92 - 10 - 5.0/9572=2, ~9574=2...(4) H LYS 84 - HB2 GLN 50 poor 9 63 - 14 - 6596/4.0=3, 1397/3.0=2...(6) QD PHE 79 - HG13 ILE 67 lone 8 80 - 10 - 6887/5.1=2, 10836/3.2=2, ~9750=1 H LYS 84 - HD2 LYS 58 poor 6 58 - 11 - 3.6/1403=1, 7448/1.8=1 H TYR 39 - HD2 LYS 58 lone 5 91 - 5 - QD PHE 79 - HD3 LYS 31 lone 4 99 - 4 - QD PHE 79 - HD2 LYS 31 lone 4 99 - 4 - H TYR 39 - HG13 ILE 67 lone 4 74 - 5 - HE3 TRP 16 - HG13 ILE 67 lone 4 75 - 5 - 8839/3.2=1 H LYS 84 - HG13 ILE 67 lone 4 45 - 8 - 6887/5.1=1 H LYS 84 - HD3 LYS 31 lone 3 63 - 5 - H LYS 84 - HD2 LYS 31 lone 3 63 - 5 - H TYR 39 - HD3 LYS 31 lone 3 96 - 3 - H TYR 39 - HD2 LYS 31 lone 3 96 - 3 - HE3 TRP 16 - HD3 LYS 31 lone 3 96 - 3 - HE3 TRP 16 - HD2 LYS 31 lone 3 96 - 3 - Peak 1411 from cnoeabs.peaks (4.23, 1.03, 28.67 ppm; 5.16 A): 4 out of 11 assignments used, quality = 0.92: * HA ALA 47 + HB3 GLN 50 OK 62 100 - 62 - 1340/4.0=18, 1342=16...(12) HA SER 38 + HB3 GLN 50 OK 55 98 - 57 - 1083/3.0=9, 6581/4.0=9...(15) HA ILE 28 + HB3 GLN 50 OK 34 87 - 39 - 3.6/9060=5, 10414/3.0=5...(15) HA VAL 29 + HB3 GLN 50 OK 30 100 - 30 - 3.0/9060=5, 10414/3.0=4...(10) HA ALA 24 - HB3 GLN 50 OK 16 85 - 19 - 8966/10754=2, 8939=2...(9) HB THR 74 - HB3 GLN 50 OK 14 100 - 14 - 9929/3.0=3, 6581/4.0=2...(5) HA VAL 102 - HB3 GLN 50 OK 14 97 - 14 - 10414/3.0=2, 6581/4.0=2...(5) HA HIS 59 - HB3 GLN 50 OK 12 93 - 13 - 11081/4.6=3, 10415/3.0=2...(5) HA LEU 109 - HB3 GLN 50 OK 12 73 - 16 - 1340/4.0=4, 1342=3...(5) HA3 GLY 106 - HB3 GLN 50 lone 5 100 - 5 - HB THR 5 - HB3 GLN 50 lone 2 59 - 3 - Peak 1412 from cnoeabs.peaks (8.05, 1.03, 28.67 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 50 + HB3 GLN 50 OK 100 100 - 100 - 4.0=100 H LYS 88 - HB3 GLN 50 OK 30 100 - 30 - 1389/3.0=9, 1430/3.0=6...(5) H THR 8 - HB3 GLN 50 OK 24 91 - 26 - 1430/3.0=5, 6617/4.6=5...(6) Peak 1413 from cnoeabs.peaks (3.70, 1.03, 28.67 ppm; 4.51 A): 3 out of 9 assignments used, quality = 1.00: * HA GLN 50 + HB3 GLN 50 OK 100 100 - 100 - 3.0=100 HD2 PRO 35 + HB3 GLN 50 OK 46 100 - 46 - 1431/3.0=7, 2.3/1417=6...(21) HB3 SER 38 + HB3 GLN 50 OK 45 100 - 46 - 1094/4.6=6, 3.0/1411=6...(15) HA LEU 55 - HB3 GLN 50 OK 26 99 - 27 - 1422/3.0=3, 1431/3.0=3...(14) HA LEU 83 - HB3 GLN 50 OK 26 98 - 26 - 11197/4.0=8, 1422/3.0=3...(12) HB3 PHE 79 - HB3 GLN 50 OK 18 73 - 24 - 2.4/1420=4, ~1397=2...(14) HA GLN 96 - HB3 GLN 50 OK 10 100 - 10 - 1431/3.0=1, 1422/3.0=1 HA2 GLY 97 - HB3 GLN 50 poor 9 71 - 13 - 3.6/9386=4, 1431/3.0=1...(5) HA GLU 63 - HB3 GLN 50 lone 6 85 - 7 - Peak 1414 from cnoeabs.peaks (1.63, 1.03, 28.67 ppm; 3.82 A): 2 out of 13 assignments used, quality = 1.00: * HB2 GLN 50 + HB3 GLN 50 OK 100 100 - 100 - 1.8=100 HB ILE 11 + HB3 GLN 50 OK 59 100 - 60 - 157=10, 2.1/165=8...(26) HD2 LYS 58 - HB3 GLN 50 OK 33 100 - 33 - 1405=4, 1391/3.0=3...(13) HB ILE 28 - HB3 GLN 50 OK 25 100 - 25 - 3.0/9056=3, 4.5/9060=2...(10) HD3 LYS 31 - HB3 GLN 50 OK 23 100 - 23 - 1405=3, 1.8/1405=2...(9) HD2 LYS 31 - HB3 GLN 50 OK 23 100 - 23 - 1405=3, 1.8/1405=2...(9) HB2 LEU 55 - HB3 GLN 50 OK 20 91 - 23 - 1663/3.0=3, 3.0/1413=2...(8) HB2 LEU 70 - HB3 GLN 50 OK 11 93 - 12 - 6619/4.6=2 HB3 PRO 43 - HB3 GLN 50 OK 10 96 - 11 - HB2 ARG 44 - HB3 GLN 50 lone 10 100 - 10 - 10896/3.0=3 HG13 ILE 67 - HB3 GLN 50 poor 10 82 - 12 - 1405=1, ~10469=1 HB2 ARG 66 - HB3 GLN 50 lone 6 65 - 9 - 6619/4.6=1 HB3 LYS 13 - HB3 GLN 50 lone 5 85 - 6 - Peak 1415 from cnoeabs.peaks (1.03, 1.03, 28.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 50 + HB3 GLN 50 OK 100 100 - 100 Peak 1416 from cnoeabs.peaks (2.39, 1.03, 28.67 ppm; 4.87 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLN 50 + HB3 GLN 50 OK 100 100 - 100 - 3.0=100 HG2 GLU 75 - HB3 GLN 50 OK 22 95 - 23 - ~1400=6, 1393/3.0=5...(7) HG3 GLN 19 - HB3 GLN 50 OK 20 100 - 20 - 1393/3.0=4, 6592/4.0=4...(7) HG2 GLU 56 - HB3 GLN 50 OK 16 100 - 16 - 1393/3.0=3, 1434/3.0=2...(9) HB2 PHE 41 - HB3 GLN 50 OK 16 100 - 16 - 1434/3.0=2, 6603/4.5=2...(10) HG2 GLN 19 - HB3 GLN 50 OK 10 70 - 14 - ~1393=3, ~1434=2...(6) HB2 PRO 100 - HB3 GLN 50 lone 9 91 - 10 - 1434/3.0=1, 1393/3.0=1 HB3 LEU 17 - HB3 GLN 50 lone 8 81 - 9 - 1393/3.0=1, 6592/4.0=1 HB2 GLN 81 - HB3 GLN 50 lone 5 70 - 7 - HB2 GLU 101 - HB3 GLN 50 lone 3 65 - 4 - Peak 1417 from cnoeabs.peaks (2.04, 1.03, 28.67 ppm; 4.64 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLN 50 + HB3 GLN 50 OK 100 100 - 100 - 3.0=100 HB2 GLN 49 + HB3 GLN 50 OK 47 95 - 50 - 4.3/6591=20, 1394/3.0=9...(11) HB2 TYR 39 - HB3 GLN 50 OK 45 99 - 45 - 1426/3.0=6, 4.0/1420=5...(14) HG2 PRO 35 - HB3 GLN 50 OK 42 92 - 46 - 2.3/1413=6, 1394/3.0=6...(20) QE MET 92 - HB3 GLN 50 OK 14 100 - 14 - 11028/3.0=4, 1394/3.0=2...(6) HG2 GLN 27 - HB3 GLN 50 OK 11 79 - 13 - 4.9/8999=2, 1394/3.0=1 Peak 1420 from cnoeabs.peaks (7.70, 1.03, 28.67 ppm; 5.18 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 51 + HB3 GLN 50 OK 100 100 - 100 - 4.6=100 H TYR 39 + HB3 GLN 50 OK 49 96 - 51 - 6471/3.0=11, 6473/3.0=10...(10) QD PHE 79 - HB3 GLN 50 OK 27 99 - 27 - 1397/3.0=5, 1429/3.0=4...(9) H VAL 69 - HB3 GLN 50 OK 17 98 - 18 - 6596/4.0=4, 1438/3.0=3...(5) HE3 TRP 16 - HB3 GLN 50 OK 15 96 - 15 - 1429/3.0=3, 1438/3.0=3...(6) H LYS 84 - HB3 GLN 50 OK 11 63 - 17 - 6596/4.0=3, 3.6/1413=3...(6) Peak 1421 from cnoeabs.peaks (8.05, 2.39, 34.36 ppm; 3.70 A): 3 out of 3 assignments used, quality = 0.88: * H GLN 50 + HG2 GLN 50 OK 84 100 - 84 - 4.9=43, 1430/1.8=27...(10) H LYS 88 + HG2 GLN 50 OK 17 100 - 17 - 1430/1.8=6, 1389/3.9=5...(4) H THR 8 + HG2 GLN 50 OK 13 91 - 14 - 1430/1.8=5, 1412/3.0=3...(5) Peak 1422 from cnoeabs.peaks (3.70, 2.39, 34.36 ppm; 3.70 A): 1 out of 9 assignments used, quality = 0.95: * HA GLN 50 + HG2 GLN 50 OK 95 100 - 95 - 3.9=83, 3.0/1421=21...(11) HD2 PRO 35 - HG2 GLN 50 OK 30 100 - 29 - 1431/1.8=6, 2.3/1426=5...(13) HB3 SER 38 - HG2 GLN 50 OK 27 100 - 27 - 1431/1.8=5, 3.0/10414=5...(10) HA LEU 83 - HG2 GLN 50 OK 16 98 - 16 - 11197/4.9=4, 1431/1.8=3...(5) HA LEU 55 - HG2 GLN 50 OK 16 99 - 16 - 1431/1.8=3, 3.6/6725=2...(8) HB3 PHE 79 - HG2 GLN 50 poor 10 73 - 13 - 2.4/1429=2, ~1438=2...(6) HA GLN 96 - HG2 GLN 50 lone 6 100 - 6 - 1431/1.8=1 HA2 GLY 97 - HG2 GLN 50 lone 6 71 - 8 - 3.6/9387=3, 1431/1.8=1 HA GLU 63 - HG2 GLN 50 lone 4 85 - 5 - Peak 1423 from cnoeabs.peaks (1.63, 2.39, 34.36 ppm; 4.08 A): 2 out of 13 assignments used, quality = 1.00: * HB2 GLN 50 + HG2 GLN 50 OK 100 100 - 100 - 3.0=100 HB ILE 11 + HG2 GLN 50 OK 49 100 - 49 - 2.9/1424=8, 157/3.0=8...(19) HD2 LYS 58 - HG2 GLN 50 OK 29 100 - 29 - 1432/1.8=3, 1414/3.0=3...(11) HD3 LYS 31 - HG2 GLN 50 OK 23 100 - 22 - 1432/1.8=3, 1414/3.0=2...(11) HD2 LYS 31 - HG2 GLN 50 OK 23 100 - 22 - 1432/1.8=3, 1414/3.0=2...(11) HB ILE 28 - HG2 GLN 50 OK 22 100 - 22 - 3.0/10414=3, 1432/1.8=3...(8) HB2 LEU 55 - HG2 GLN 50 OK 19 91 - 21 - 1663/3.9=3, 3.0/1422=3...(9) HB2 ARG 44 - HG2 GLN 50 OK 16 100 - 16 - 10896=3, 3.5/9252=2...(5) HB3 PRO 43 - HG2 GLN 50 OK 12 96 - 12 - 2.3/9391=1, 1432/1.8=1 HB2 LEU 70 - HG2 GLN 50 lone 9 93 - 10 - 1432/1.8=1, 1414/3.0=1 HG13 ILE 67 - HG2 GLN 50 poor 9 82 - 11 - ~10469=2, 1432/1.8=1 HB3 LYS 13 - HG2 GLN 50 lone 8 85 - 9 - 3.8/9391=1, 3.8/9391=1 HB2 ARG 66 - HG2 GLN 50 lone 5 65 - 7 - 3.4/9721=1 Peak 1424 from cnoeabs.peaks (1.03, 2.39, 34.36 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 50 + HG2 GLN 50 OK 100 100 - 100 - 3.0=100 HG12 ILE 11 + HG2 GLN 50 OK 48 94 - 52 - 1433/1.8=11, 1392/3.9=6...(19) QG2 THR 33 - HG2 GLN 50 OK 18 98 - 18 - 1433/1.8=4, 9107/3.0=3...(7) QG2 THR 37 - HG2 GLN 50 poor 9 71 - 12 - 1433/1.8=2, 1392/3.9=2...(4) Peak 1425 from cnoeabs.peaks (2.39, 2.39, 34.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 50 + HG2 GLN 50 OK 100 100 - 100 Peak 1426 from cnoeabs.peaks (2.04, 2.39, 34.36 ppm; 3.07 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLN 50 + HG2 GLN 50 OK 100 100 - 100 - 1.8=100 HB2 GLN 49 - HG2 GLN 50 OK 25 95 - 26 - 4.3/1421=10, 1394/3.9=3...(10) HB2 TYR 39 - HG2 GLN 50 OK 22 99 - 23 - ~5549=2, 6612/3.5=2...(12) HG2 PRO 35 - HG2 GLN 50 OK 20 92 - 22 - 2.3/1422=3, ~1431=2...(14) QE MET 92 - HG2 GLN 50 lone 7 100 - 7 - 11028=2 HG2 GLN 27 - HG2 GLN 50 lone 4 79 - 4 - Peak 1427 from cnoeabs.peaks (6.37, 2.39, 34.36 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 50 + HG2 GLN 50 OK 100 100 - 100 - 3.5=100 QE TYR 39 - HG2 GLN 50 OK 24 91 - 26 - 1436/1.8=8, ~5549=6...(7) Peak 1428 from cnoeabs.peaks (7.35, 2.39, 34.36 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: * HE22 GLN 50 + HG2 GLN 50 OK 100 100 - 100 - 3.5=100 HH2 TRP 16 - HG2 GLN 50 OK 13 100 - 13 - 1437/1.8=4, 1396/3.9=3...(5) HZ2 TRP 48 - HG2 GLN 50 poor 8 75 - 10 - 1437/1.8=2, 1396/3.9=2...(4) HE22 GLN 81 - HG2 GLN 50 lone 6 94 - 6 - 1437/1.8=2, 1396/3.9=1 HZ3 TRP 42 - HG2 GLN 50 lone 6 96 - 6 - 1437/1.8=2 HZ PHE 10 - HG2 GLN 50 lone 3 75 - 4 - Peak 1429 from cnoeabs.peaks (7.70, 2.39, 34.36 ppm; 5.41 A): 6 out of 6 assignments used, quality = 0.94: * H LEU 51 + HG2 GLN 50 OK 73 100 - 73 - 4.6/1421=27, 3.6/1393=26...(8) H TYR 39 + HG2 GLN 50 OK 52 96 - 55 - 1438/1.8=13, 6471/3.9=10...(11) QD PHE 79 + HG2 GLN 50 OK 27 99 - 27 - 1438/1.8=5, 1420/3.0=5...(8) HE3 TRP 16 + HG2 GLN 50 OK 18 96 - 18 - 4.3/1428=4, 1438/1.8=4...(7) H VAL 69 + HG2 GLN 50 OK 16 98 - 16 - 1438/1.8=4, 6596/4.9=3...(5) H LYS 84 + HG2 GLN 50 OK 11 63 - 17 - 3.6/1422=3, 6596/4.9=3...(6) Peak 1430 from cnoeabs.peaks (8.05, 2.04, 34.36 ppm; 3.72 A): 3 out of 3 assignments used, quality = 0.90: * H GLN 50 + HG3 GLN 50 OK 85 100 - 85 - 4.9=43, 1421/1.8=27...(13) H LYS 88 + HG3 GLN 50 OK 18 100 - 18 - 1421/1.8=5, 1389/3.9=5...(4) H THR 8 + HG3 GLN 50 OK 14 91 - 16 - 1421/1.8=4, 1412/3.0=3...(6) Peak 1431 from cnoeabs.peaks (3.70, 2.04, 34.36 ppm; 3.56 A): 2 out of 9 assignments used, quality = 0.94: * HA GLN 50 + HG3 GLN 50 OK 91 100 - 91 - 3.9=74, 1393/1.8=21...(10) HD2 PRO 35 + HG3 GLN 50 OK 33 100 - 33 - 1422/1.8=5, 964=5...(15) HB3 SER 38 - HG3 GLN 50 OK 25 100 - 26 - 1422/1.8=4, 3.0/10415=4...(10) HA LEU 83 - HG3 GLN 50 OK 15 98 - 15 - 11197/4.9=4, 1422/1.8=3...(5) HA LEU 55 - HG3 GLN 50 OK 13 99 - 14 - 1422/1.8=3, 1413/3.0=2...(6) HB3 PHE 79 - HG3 GLN 50 poor 9 73 - 12 - 2.4/1438=2, 1422/1.8=2...(5) HA GLN 96 - HG3 GLN 50 lone 6 100 - 6 - 1422/1.8=1 HA2 GLY 97 - HG3 GLN 50 lone 6 71 - 8 - 3.6/9388=3 HA GLU 63 - HG3 GLN 50 lone 4 85 - 5 - Peak 1432 from cnoeabs.peaks (1.63, 2.04, 34.36 ppm; 4.05 A): 2 out of 13 assignments used, quality = 1.00: * HB2 GLN 50 + HG3 GLN 50 OK 100 100 - 100 - 3.0=100 HB ILE 11 + HG3 GLN 50 OK 49 100 - 49 - 2.9/1433=8, 157/3.0=8...(19) HD2 LYS 58 - HG3 GLN 50 OK 29 100 - 29 - 1407=3, 1423/1.8=3...(10) HB ILE 28 - HG3 GLN 50 OK 25 100 - 25 - 1423/1.8=3, 1414/3.0=2...(10) HD3 LYS 31 - HG3 GLN 50 OK 23 100 - 23 - 1407=3, 1423/1.8=3...(11) HD2 LYS 31 - HG3 GLN 50 OK 23 100 - 23 - 1407=3, 1423/1.8=3...(11) HB2 LEU 55 - HG3 GLN 50 OK 18 91 - 20 - 1663/3.9=3, 3.0/1431=2...(8) HB2 ARG 44 - HG3 GLN 50 OK 11 100 - 11 - 10896/1.8=3, 8293/9271=1 HB3 PRO 43 - HG3 GLN 50 OK 11 96 - 11 - 1423/1.8=1, 2.3/9392=1, ~9391=1 HG13 ILE 67 - HG3 GLN 50 poor 9 82 - 11 - 2.1/10469=2, 1407=1, 1423/1.8=1 HB2 LEU 70 - HG3 GLN 50 lone 9 93 - 10 - 1423/1.8=1, 1414/3.0=1 HB3 LYS 13 - HG3 GLN 50 lone 8 85 - 9 - 3.8/9392=1, 3.8/9392=1 HB2 ARG 66 - HG3 GLN 50 lone 5 65 - 7 - Peak 1433 from cnoeabs.peaks (1.03, 2.04, 34.36 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 50 + HG3 GLN 50 OK 100 100 - 100 - 3.0=100 HG12 ILE 11 + HG3 GLN 50 OK 46 94 - 50 - 1424/1.8=10, 1392/3.9=6...(19) QG2 THR 33 - HG3 GLN 50 OK 19 98 - 19 - 1424/1.8=4, 9107/3.0=3...(7) QG2 THR 37 - HG3 GLN 50 poor 9 71 - 12 - 1392/3.9=2, 1424/1.8=2...(4) Peak 1434 from cnoeabs.peaks (2.39, 2.04, 34.36 ppm; 3.05 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLN 50 + HG3 GLN 50 OK 100 100 - 100 - 1.8=100 HG3 GLN 19 - HG3 GLN 50 lone 8 100 - 8 - 1393/3.9=1, 1416/3.0=1...(5) HB2 PHE 41 - HG3 GLN 50 lone 7 100 - 7 - HG2 GLU 75 - HG3 GLN 50 lone 7 95 - 7 - 1393/3.9=2, 1416/3.0=1 HG2 GLU 56 - HG3 GLN 50 lone 7 100 - 7 - HB2 PRO 100 - HG3 GLN 50 lone 4 91 - 4 - HG2 GLN 19 - HG3 GLN 50 lone 3 70 - 5 - HB3 LEU 17 - HG3 GLN 50 lone 3 81 - 3 - HB2 GLN 81 - HG3 GLN 50 lone 2 70 - 3 - HB2 GLU 101 - HG3 GLN 50 lone 1 65 - 1 - Peak 1435 from cnoeabs.peaks (2.04, 2.04, 34.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 50 + HG3 GLN 50 OK 100 100 - 100 Peak 1436 from cnoeabs.peaks (6.37, 2.04, 34.36 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 50 + HG3 GLN 50 OK 100 100 - 100 - 3.5=100 QE TYR 39 - HG3 GLN 50 OK 23 91 - 25 - 2.2/5549=6, 1427/1.8=6...(8) Peak 1437 from cnoeabs.peaks (7.35, 2.04, 34.36 ppm; 3.60 A): 1 out of 6 assignments used, quality = 1.00: * HE22 GLN 50 + HG3 GLN 50 OK 100 100 - 100 - 3.5=100 HH2 TRP 16 - HG3 GLN 50 OK 12 100 - 12 - 1428/1.8=3, 1396/3.9=2...(5) HZ2 TRP 48 - HG3 GLN 50 lone 7 75 - 9 - 1428/1.8=2, 1396/3.9=1 HZ3 TRP 42 - HG3 GLN 50 lone 5 96 - 5 - 1428/1.8=1 HE22 GLN 81 - HG3 GLN 50 lone 5 94 - 5 - 1428/1.8=1, 1396/3.9=1 HZ PHE 10 - HG3 GLN 50 lone 3 75 - 4 - Peak 1438 from cnoeabs.peaks (7.70, 2.04, 34.36 ppm; 5.29 A): 5 out of 6 assignments used, quality = 0.94: * H LEU 51 + HG3 GLN 50 OK 71 100 - 71 - 4.6/1430=26, 6620/3.0=23...(8) H TYR 39 + HG3 GLN 50 OK 61 96 - 64 - 6473=12, 1429/1.8=10...(14) QD PHE 79 + HG3 GLN 50 OK 26 99 - 26 - 1429/1.8=5, 1420/3.0=4...(8) HE3 TRP 16 + HG3 GLN 50 OK 17 96 - 18 - 1429/1.8=4, 4.3/1437=3...(7) H VAL 69 + HG3 GLN 50 OK 17 98 - 17 - 1429/1.8=3, 6596/4.9=3...(5) H LYS 84 - HG3 GLN 50 poor 10 63 - 15 - 3.6/1431=3, 6596/4.9=3...(5) Peak 1439 from cnoeabs.peaks (7.70, 3.47, 57.31 ppm; 3.77 A): 2 out of 12 assignments used, quality = 1.00: * H LEU 51 + HA LEU 51 OK 100 100 - 100 - 2.9=100 H VAL 69 + HA LEU 51 OK 52 98 - 53 - 6921=11, 4.0/8454=9...(11) QD PHE 79 - HA LEU 51 OK 29 99 - 29 - 1450/3.0=3, 1458/3.0=3...(11) H LEU 51 - HA GLN 49 OK 29 72 - 40 - 6617/3.6=13, 6616=7...(13) H TYR 39 - HA LEU 51 OK 25 96 - 27 - 6470=7, 3.6/1082=4...(11) HE3 TRP 16 - HA LEU 51 OK 14 96 - 14 - 6637/3.6=2, 1458/3.0=2...(6) H VAL 69 - HA GLN 49 OK 14 68 - 21 - 6921=5, 6924/3.0=4...(6) H LYS 84 - HA LEU 51 OK 12 63 - 18 - 6637/3.6=3, 6625=2...(6) H TYR 39 - HA GLN 49 poor 8 65 - 13 - 6596/3.6=5, 6470=3...(4) QD PHE 79 - HA GLN 49 lone 7 70 - 10 - 6596/3.6=3 HE3 TRP 16 - HA GLN 49 lone 3 66 - 5 - 6596/3.6=2 H LYS 84 - HA GLN 49 lone 3 38 - 7 - 6596/3.6=2 Peak 1440 from cnoeabs.peaks (3.47, 3.47, 57.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 51 + HA LEU 51 OK 100 100 - 100 HA GLN 49 + HA GLN 49 OK 66 66 - 100 Peak 1441 from cnoeabs.peaks (1.10, 3.47, 57.31 ppm; 3.43 A): 3 out of 14 assignments used, quality = 1.00: * HB2 LEU 51 + HA LEU 51 OK 100 100 - 100 - 3.0=100 HG LEU 51 + HA LEU 51 OK 82 100 - 82 - 4.3=52, 2.1/1483=13...(20) HD3 LYS 98 + HA LEU 51 OK 52 99 - 53 - 3.5/10154=6, 3.5/10152=6...(22) HB VAL 14 - HA LEU 51 OK 25 93 - 27 - ~8816=3, ~8090=3...(13) HG3 ARG 66 - HA LEU 51 OK 24 81 - 30 - 2.9/2044=5, 1.8/2053=4...(9) HB2 LEU 51 - HA GLN 49 OK 20 72 - 27 - 1451=4, 4.2/6634=4...(10) HG LEU 51 - HA GLN 49 OK 14 71 - 20 - 2.1/1475=3, 1467=3...(6) QG2 THR 8 - HA LEU 51 OK 12 92 - 13 - 101/3.6=2, 4.0/1446=2...(6) HD3 LYS 98 - HA GLN 49 OK 11 69 - 16 - 3.5/10152=2, 3.5/10154=2...(5) HG3 ARG 66 - HA GLN 49 poor 9 51 - 17 - 2.9/2044=3, 4.6/6858=3...(7) QG2 THR 8 - HA GLN 49 lone 4 61 - 6 - 101/3.6=2, 8032/3.0=2 QG2 THR 5 - HA LEU 51 lone 1 77 - 2 - HB VAL 14 - HA GLN 49 lone 1 62 - 2 - QG2 THR 5 - HA GLN 49 lone 0 48 - 1 - Peak 1442 from cnoeabs.peaks (1.48, 3.47, 57.31 ppm; 4.07 A): 1 out of 24 assignments used, quality = 1.00: * HB3 LEU 51 + HA LEU 51 OK 100 100 - 100 - 3.0=100 HB2 LEU 109 - HA LEU 51 OK 35 100 - 35 - 1453/3.0=5, 1477/3.9=4...(16) HB ILE 77 - HA LEU 51 OK 30 88 - 34 - 3.0/2428=7, 1453/3.0=3...(15) HB3 LEU 51 - HA GLN 49 OK 27 72 - 38 - 1459=6, 4.2/6634=5...(14) HD2 LYS 13 - HA LEU 51 OK 24 100 - 24 - 1453/3.0=3, 1477/3.9=3...(8) HD3 LYS 13 - HA LEU 51 OK 24 100 - 24 - 1453/3.0=3, 1477/3.9=3...(8) HB2 LEU 36 - HA LEU 51 OK 19 84 - 23 - 1453/3.0=3, 1477/3.9=3...(8) HB3 LYS 84 - HA LEU 51 OK 17 70 - 24 - 4.0/1447=5, 6640/3.6=3...(7) HG3 LYS 58 - HA LEU 51 OK 11 94 - 12 - 6627/2.9=1, 6640/3.6=1 HG2 PRO 43 - HA LEU 51 lone 9 100 - 9 - QB ALA 45 - HA GLN 49 poor 7 65 - 11 - 9395/3.6=4, 9271/3.0=3 HD3 LYS 13 - HA GLN 49 lone 6 71 - 9 - 8791/4.0=1, ~9370=1 HD2 LYS 13 - HA GLN 49 lone 6 71 - 9 - 8791/4.0=1, ~9370=1 QB ALA 45 - HA LEU 51 lone 6 96 - 7 - 6627/2.9=1 HB ILE 77 - HA GLN 49 poor 6 57 - 11 - 3.0/2428=3, ~10817=3, 4.5/6692=1 HB2 LEU 36 - HA GLN 49 lone 5 54 - 9 - 1032/5.5=2 HD2 LYS 88 - HA LEU 51 lone 4 63 - 7 - HD3 LYS 88 - HA LEU 51 lone 4 63 - 7 - HG3 LYS 58 - HA GLN 49 lone 3 63 - 5 - 9395/3.6=2 HD3 LYS 88 - HA GLN 49 lone 3 38 - 8 - 3446/3.6=2 HD2 LYS 88 - HA GLN 49 lone 3 38 - 8 - 3446/3.6=2 HB2 LEU 109 - HA GLN 49 lone 3 71 - 4 - HB3 LYS 84 - HA GLN 49 lone 2 43 - 5 - 4.0/6677=1 HG2 PRO 43 - HA GLN 49 lone 2 72 - 3 - Peak 1443 from cnoeabs.peaks (1.11, 3.47, 57.31 ppm; 3.43 A): 3 out of 22 assignments used, quality = 1.00: HB2 LEU 51 + HA LEU 51 OK 100 100 - 100 - 3.0=100 * HG LEU 51 + HA LEU 51 OK 82 100 - 82 - 4.3=52, 2.1/1483=13...(20) HD3 LYS 98 + HA LEU 51 OK 53 100 - 53 - 3.5/10154=6, 3.5/10152=6...(22) HB2 LYS 98 - HA LEU 51 OK 32 65 - 49 - 1.8/10154=9, 10152=6...(25) HG3 ARG 66 - HA LEU 51 OK 27 91 - 30 - 2.9/2044=5, 1.8/2053=4...(9) HB VAL 14 - HA LEU 51 OK 26 98 - 27 - ~8816=3, 349/3.9=3...(13) HB2 LEU 51 - HA GLN 49 OK 19 71 - 27 - 1451=4, 4.2/6634=4...(10) HG LEU 51 - HA GLN 49 OK 14 72 - 20 - 2.1/1475=3, 1467=3...(6) HD3 LYS 98 - HA GLN 49 OK 12 72 - 16 - 3.5/10152=2, 3.5/10154=2...(5) QG2 THR 8 - HA LEU 51 OK 10 82 - 13 - 101/3.6=2, 4.0/1446=2...(6) HG3 ARG 66 - HA GLN 49 OK 10 60 - 17 - 2.9/2044=3, 4.6/6858=3...(7) QD1 LEU 36 - HA LEU 51 poor 8 59 - 13 - 3.1/1442=1 HG2 LYS 13 - HA LEU 51 poor 8 61 - 13 - 3.0/1442=1, 3.0/1442=1 HG3 LYS 13 - HA LEU 51 poor 8 61 - 13 - 3.0/1442=1, 3.0/1442=1 HB2 LYS 98 - HA GLN 49 poor 5 40 - 13 - 1.8/10154=3, 3.8/10150=2 QG2 THR 8 - HA GLN 49 lone 3 52 - 6 - 101/3.6=2, 8032/3.0=1 QD1 LEU 36 - HA GLN 49 lone 2 36 - 6 - 1064/5.5=1, 8254/3.0=1 QG2 THR 5 - HA LEU 51 lone 2 88 - 2 - HB VAL 14 - HA GLN 49 lone 2 68 - 2 - HG2 LYS 13 - HA GLN 49 lone 1 37 - 3 - HG3 LYS 13 - HA GLN 49 lone 1 37 - 3 - QG2 THR 5 - HA GLN 49 lone 0 57 - 1 - Peak 1444 from cnoeabs.peaks (0.48, 3.47, 57.31 ppm; 3.63 A): 3 out of 12 assignments used, quality = 0.99: * QD2 LEU 51 + HA LEU 51 OK 94 100 - 94 - 3.9=78, 2.1/1483=15...(18) HG3 LYS 98 + HA LEU 51 OK 58 100 - 58 - 3.0/10154=8, 3.0/10152=7...(22) HB2 LYS 52 + HA LEU 51 OK 57 100 - 57 - 6645/3.6=10, 1.8/1516=7...(18) QG2 VAL 14 - HA LEU 51 OK 29 85 - 34 - 8090/3.0=5, 8816/2.9=5...(11) HB2 LYS 52 - HA GLN 49 OK 23 72 - 33 - 1.8/1516=5, 4.0/6634=4...(10) HG12 ILE 77 - HA LEU 51 OK 23 88 - 26 - 4.1/2428=4, 1463/3.0=3...(11) QD2 LEU 51 - HA GLN 49 OK 18 72 - 25 - 1475=5, 3.1/1451=3...(8) HG3 LYS 98 - HA GLN 49 OK 12 72 - 16 - 3.0/10152=3, 3.0/10154=3...(4) QD2 LEU 15 - HA LEU 51 OK 10 65 - 16 - 6645/3.6=2, 3.1/10427=2...(5) HG12 ILE 77 - HA GLN 49 lone 3 57 - 6 - 4.1/2428=2 QG2 VAL 14 - HA GLN 49 lone 3 55 - 5 - QD2 LEU 15 - HA GLN 49 lone 2 40 - 4 - Peak 1445 from cnoeabs.peaks (0.86, 3.47, 57.31 ppm; 3.10 A): 3 out of 32 assignments used, quality = 0.91: * QD1 LEU 51 + HA LEU 51 OK 76 100 - 76 - 3.9=49, 2.1/1475=10...(17) HD2 LYS 98 + HA LEU 51 OK 44 99 - 45 - 3.5/10154=5, 3.5/10152=5...(20) QG1 VAL 69 + HA LEU 51 OK 32 68 - 47 - 8454=10, 2.1/8455=10...(19) QD1 LEU 109 - HA LEU 51 OK 18 96 - 19 - 3037/3.0=3, 3.1/1442=2...(9) QG2 VAL 25 - HA LEU 51 OK 15 99 - 16 - 2.1/10427=3, 1483=3...(5) QG2 ILE 11 - HA LEU 51 OK 15 100 - 15 - 6630/2.9=1, ~8907=1...(5) QD1 LEU 12 - HA LEU 51 OK 13 99 - 13 - 1483=3, 1480/3.9=1...(4) QD1 LEU 51 - HA GLN 49 OK 12 72 - 17 - 1483=4, 2.1/1475=3...(6) HB2 LYS 84 - HA LEU 51 OK 12 93 - 13 - 4.0/1447=3, 6643/3.6=1 HG LEU 15 - HA LEU 51 OK 11 96 - 11 - 6643/3.6=2, 3.0/10427=1 QG2 VAL 102 - HA LEU 51 lone 9 94 - 9 - 10303/3.9=2 QD2 LEU 17 - HA LEU 51 lone 9 97 - 9 - 10303/3.9=1 HD2 LYS 98 - HA GLN 49 poor 8 69 - 12 - 3.5/10152=2, 3.5/10154=2 QG1 VAL 103 - HA LEU 51 lone 8 97 - 8 - QG1 VAL 6 - HA LEU 51 lone 8 97 - 8 - 8673/3.0=2 QG2 VAL 6 - HA LEU 51 lone 7 93 - 8 - 8673/3.0=2 QD1 LEU 17 - HA LEU 51 lone 6 91 - 7 - QG2 VAL 103 - HA LEU 51 lone 5 61 - 8 - QG1 VAL 69 - HA GLN 49 poor 5 41 - 11 - 2.1/8455=3, 8454=3...(4) QG2 VAL 25 - HA GLN 49 lone 3 69 - 5 - QD1 LEU 12 - HA GLN 49 lone 3 69 - 4 - QG2 ILE 11 - HA GLN 49 lone 3 71 - 4 - QD2 LEU 17 - HA GLN 49 lone 2 66 - 3 - HB2 LYS 84 - HA GLN 49 lone 2 62 - 3 - QD1 LEU 17 - HA GLN 49 lone 2 60 - 3 - HG LEU 15 - HA GLN 49 lone 2 65 - 2 - QG2 VAL 102 - HA GLN 49 lone 2 63 - 2 - QD1 LEU 109 - HA GLN 49 lone 1 65 - 2 - QG1 VAL 103 - HA GLN 49 lone 1 66 - 2 - QG1 VAL 6 - HA GLN 49 lone 1 66 - 1 - QG2 VAL 6 - HA GLN 49 lone 1 62 - 1 - QG2 VAL 103 - HA GLN 49 lone 1 37 - 1 - Peak 1446 from cnoeabs.peaks (8.09, 3.47, 57.31 ppm; 3.90 A): 1 out of 8 assignments used, quality = 1.00: * H LYS 52 + HA LEU 51 OK 100 100 - 100 - 3.6=100 H LYS 52 - HA GLN 49 OK 37 72 - 51 - 6635/3.6=14, 6634=10...(16) H THR 8 - HA LEU 51 OK 29 91 - 32 - 6056/3.0=5, 1465/3.0=5...(8) H ASN 87 - HA LEU 51 OK 25 100 - 25 - 6631/2.9=5, 1465/3.0=4...(7) H ASN 87 - HA GLN 49 OK 21 72 - 30 - 6597/3.6=15, 7522/3.0=5...(6) H LEU 109 - HA LEU 51 OK 12 63 - 19 - 1465/3.0=3, 1481/3.9=2...(9) H THR 8 - HA GLN 49 poor 9 60 - 15 - 6597/3.6=5, 9351/3.0=2 H LEU 109 - HA GLN 49 lone 1 38 - 4 - Peak 1447 from cnoeabs.peaks (7.64, 3.47, 57.31 ppm; 3.82 A): 4 out of 14 assignments used, quality = 0.65: * H GLU 54 + HA LEU 51 OK 36 100 - 36 - 6677=10, 6654/3.6=9...(9) H LYS 84 + HA LEU 51 OK 24 91 - 27 - 6654/3.6=10, 6677=7...(4) H GLU 54 + HA GLN 49 OK 17 72 - 24 - 6677=7, 4.6/6656=4...(8) H GLU 94 + HA LEU 51 OK 13 99 - 13 - 4.6/7196=2, 3.9/1449=2...(4) H GLU 94 - HA GLN 49 poor 9 70 - 13 - 3.9/1449=2, 4.6/7196=2...(4) HE21 GLN 19 - HA GLN 49 lone 5 71 - 8 - 3.5/1381=2, 6218/3.0=1 H LYS 84 - HA GLN 49 lone 5 60 - 9 - 6677=2 HE22 GLN 96 - HA LEU 51 lone 4 100 - 4 - 6654/3.6=1 HE22 GLN 96 - HA GLN 49 lone 4 72 - 5 - HD21 ASN 20 - HA GLN 49 lone 3 72 - 5 - HE21 GLN 19 - HA LEU 51 lone 3 100 - 3 - HD21 ASN 108 - HA LEU 51 lone 3 100 - 3 - 6654/3.6=1 HD21 ASN 20 - HA LEU 51 lone 3 100 - 3 - HD21 ASN 108 - HA GLN 49 lone 1 72 - 2 - Peak 1448 from cnoeabs.peaks (1.96, 3.47, 57.31 ppm; 4.22 A): 4 out of 38 assignments used, quality = 0.92: HB VAL 69 + HA LEU 51 OK 69 96 - 72 - 2.1/8454=17, 2.1/8455=17...(21) HB3 LEU 70 + HA LEU 51 OK 55 99 - 56 - ~9408=14, ~9407=13...(15) * HB2 GLU 54 + HA LEU 51 OK 29 100 - 29 - 1.8/1449=7, 4.0/1447=7...(7) HB2 GLU 54 + HA GLN 49 OK 19 72 - 26 - 1.8/1449=5, 3.0/9461=4...(6) HB2 GLN 27 - HA LEU 51 OK 18 94 - 19 - 2175=3, ~10327=2...(7) HB3 GLN 27 - HA LEU 51 OK 17 91 - 19 - 2175=3, ~10327=2...(7) HB2 GLU 94 - HA LEU 51 OK 16 88 - 18 - 1.8/1449=4, 4.2/7196=3...(5) HG13 ILE 90 - HA LEU 51 OK 14 100 - 14 - 1.8/1449=4, 2.1/10681=3, 1623=2 HB3 GLN 19 - HA GLN 49 OK 14 57 - 25 - 525/3.0=2, 3.0/1381=2...(14) HB VAL 69 - HA GLN 49 OK 13 66 - 19 - 2.1/8454=4, 2.1/8455=4...(4) HB2 GLU 94 - HA GLN 49 OK 12 57 - 21 - 1.8/1449=4, 3.0/1449=3...(6) HB ILE 90 - HA LEU 51 poor 10 77 - 13 - 3.0/1449=3, 3.2/10681=3 HG13 ILE 90 - HA GLN 49 poor 8 72 - 11 - 2.1/10681=3, 1.8/1449=2, 1623=1 HB3 LEU 70 - HA GLN 49 lone 6 70 - 9 - 3.1/9826=4, 3.1/9495=2 HB2 GLN 27 - HA GLN 49 lone 6 63 - 9 - 2175=1, 1.8/2175=1 HB VAL 6 - HA LEU 51 lone 6 63 - 9 - ~8673=2, ~8666=1...(4) HB3 GLN 27 - HA GLN 49 lone 6 60 - 9 - 2175=1, 1.8/2175=1 HB2 GLN 72 - HA LEU 51 lone 5 68 - 8 - 4.6/10420=1 HG3 PRO 43 - HA LEU 51 lone 5 75 - 7 - 1.8/1442=1 HB3 GLU 63 - HA LEU 51 lone 5 97 - 5 - HB3 GLN 89 - HA GLN 49 lone 5 72 - 6 - HB2 GLN 72 - HA GLN 49 poor 5 41 - 11 - 1623=1 HB ILE 90 - HA GLN 49 lone 4 48 - 9 - 3.2/10681=2, 3.0/1449=2 HB3 GLU 101 - HA GLN 49 lone 4 69 - 6 - HB3 GLU 63 - HA GLN 49 lone 4 66 - 6 - HB2 LYS 31 - HA LEU 51 lone 3 90 - 4 - HB3 GLU 101 - HA LEU 51 lone 3 99 - 3 - HG3 PRO 100 - HA LEU 51 lone 3 100 - 3 - HG2 PRO 100 - HA LEU 51 lone 3 100 - 3 - HB3 GLN 19 - HA LEU 51 lone 3 88 - 3 - HB3 GLN 89 - HA LEU 51 lone 2 100 - 2 - HB3 PRO 100 - HA LEU 51 lone 2 61 - 3 - HG3 PRO 100 - HA GLN 49 lone 1 71 - 2 - HG2 PRO 100 - HA GLN 49 lone 1 71 - 2 - HB2 LYS 31 - HA GLN 49 lone 1 59 - 2 - HG3 PRO 43 - HA GLN 49 lone 1 47 - 2 - HB3 PRO 100 - HA GLN 49 lone 1 37 - 2 - HB VAL 6 - HA GLN 49 lone 0 38 - 1 - Peak 1449 from cnoeabs.peaks (2.14, 3.47, 57.31 ppm; 4.40 A): 7 out of 14 assignments used, quality = 0.75: * HB3 GLU 54 + HA LEU 51 OK 30 100 - 31 - 4.0/1447=8, 1631=5...(7) HB3 GLU 54 + HA GLN 49 OK 20 72 - 28 - 1631=4, 3.0/9461=4...(8) HB3 GLU 94 + HA LEU 51 OK 16 100 - 16 - 4.2/7196=4, 1631=3...(4) HG12 ILE 90 + HA LEU 51 OK 15 99 - 15 - 2.1/10681=3, 1631=2, 1.8/1623=2 HB3 GLU 94 + HA GLN 49 OK 14 71 - 20 - 1631=3, 4.2/7196=3...(6) HG2 GLU 94 + HA LEU 51 OK 14 100 - 14 - 4.9/1447=2, 3.0/1631=2...(5) HG2 GLU 94 + HA GLN 49 OK 13 72 - 18 - 2615/3.0=3, 3.0/1631=2...(6) HG12 ILE 90 - HA GLN 49 poor 8 70 - 12 - 2.1/10681=3, 1631=2, 1.8/1623=1 HG3 GLU 63 - HA LEU 51 lone 3 79 - 4 - HG2 GLU 63 - HA LEU 51 lone 3 77 - 4 - HG3 GLU 63 - HA GLN 49 lone 3 50 - 6 - 9666/5.5=1 HG2 GLU 63 - HA GLN 49 lone 3 48 - 6 - 9666/5.5=1 HG2 GLU 110 - HA GLN 49 lone 3 59 - 4 - HG2 GLU 110 - HA LEU 51 lone 2 90 - 2 - Peak 1450 from cnoeabs.peaks (7.70, 1.10, 40.21 ppm; 4.06 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 51 + HB2 LEU 51 OK 100 100 - 100 - 4.0=100 H VAL 69 + HB2 LEU 51 OK 49 98 - 50 - 6921/3.0=9, 4.0/10474=8...(13) QD PHE 79 - HB2 LEU 51 OK 29 99 - 29 - 1458/1.8=5, 1474/3.1=4...(10) H TYR 39 - HB2 LEU 51 OK 19 96 - 20 - 6470/3.0=5, 1458/1.8=3...(7) HE3 TRP 16 - HB2 LEU 51 OK 13 96 - 14 - 1458/1.8=2, 6637/4.2=2...(6) H LYS 84 - HB2 LEU 51 OK 13 63 - 21 - 6637/4.2=3, 1458/1.8=2...(11) Peak 1451 from cnoeabs.peaks (3.47, 1.10, 40.21 ppm; 4.07 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 51 + HB2 LEU 51 OK 100 100 - 100 - 3.0=100 HA ARG 66 + HB2 LEU 51 OK 55 98 - 57 - 2030/4.0=7, 1459/1.8=7...(21) HA GLN 49 - HB2 LEU 51 OK 35 97 - 36 - 1354/4.2=5, 1459/1.8=5...(13) HA ALA 95 - HB2 LEU 51 OK 29 100 - 29 - 10133/4.0=4, 10123/3.0=4...(9) HB2 SER 38 - HB2 LEU 51 OK 22 93 - 24 - 1089/4.0=5, 1459/1.8=3...(9) HB3 TRP 80 - HB2 LEU 51 OK 17 100 - 17 - 1475/3.1=3, 1459/1.8=3...(8) Peak 1452 from cnoeabs.peaks (1.10, 1.10, 40.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 51 + HB2 LEU 51 OK 100 100 - 100 Peak 1453 from cnoeabs.peaks (1.48, 1.10, 40.21 ppm; 3.57 A): 1 out of 12 assignments used, quality = 1.00: * HB3 LEU 51 + HB2 LEU 51 OK 100 100 - 100 - 1.8=100 HB2 LEU 109 - HB2 LEU 51 OK 38 100 - 39 - 1477/3.1=4, 1469/3.0=4...(19) HB ILE 77 - HB2 LEU 51 OK 28 88 - 32 - 1477/3.1=3, 1469/3.0=3...(17) HD2 LYS 13 - HB2 LEU 51 OK 27 100 - 27 - 1477/3.1=3, 1469/3.0=3...(8) HD3 LYS 13 - HB2 LEU 51 OK 27 100 - 27 - 1477/3.1=3, 1469/3.0=3...(8) HB2 LEU 36 - HB2 LEU 51 OK 22 84 - 27 - ~8324=3, 1477/3.1=3...(10) HB3 LYS 84 - HB2 LEU 51 OK 13 70 - 18 - 6640/4.2=2, 1.8/1456=1...(7) HG3 LYS 58 - HB2 LEU 51 lone 7 94 - 7 - HG2 PRO 43 - HB2 LEU 51 lone 7 100 - 7 - QB ALA 45 - HB2 LEU 51 lone 4 96 - 4 - HD3 LYS 88 - HB2 LEU 51 lone 3 63 - 4 - HD2 LYS 88 - HB2 LEU 51 lone 3 63 - 4 - Peak 1454 from cnoeabs.peaks (1.11, 1.10, 40.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 51 + HB2 LEU 51 OK 100 100 - 100 Reference assignment not found: HG LEU 51 - HB2 LEU 51 Peak 1455 from cnoeabs.peaks (0.48, 1.10, 40.21 ppm; 3.47 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 51 + HB2 LEU 51 OK 100 100 - 100 - 3.1=100 HG3 LYS 98 + HB2 LEU 51 OK 68 100 - 69 - 1463/1.8=8, 2733=6...(41) HB2 LYS 52 + HB2 LEU 51 OK 55 100 - 55 - 4.0/6639=7, 1463/1.8=7...(25) QG2 VAL 14 - HB2 LEU 51 OK 39 85 - 45 - 8090/1.8=6, 354=4...(20) HG12 ILE 77 - HB2 LEU 51 OK 23 88 - 26 - 1463/1.8=3, 3.0/1453=3...(13) QD2 LEU 15 - HB2 LEU 51 OK 12 65 - 18 - 6645/4.2=2, 2.1/1456=1...(5) Peak 1456 from cnoeabs.peaks (0.86, 1.10, 40.21 ppm; 3.63 A): 2 out of 16 assignments used, quality = 1.00: * QD1 LEU 51 + HB2 LEU 51 OK 100 100 - 100 - 3.1=100 HD2 LYS 98 + HB2 LEU 51 OK 73 99 - 74 - 2743=7, 3.0/1455=7...(46) QG1 VAL 69 - HB2 LEU 51 OK 43 68 - 64 - 2.1/10474=10, 8454/3.0=8...(27) QD1 LEU 109 - HB2 LEU 51 OK 38 96 - 40 - 3037/1.8=6, 3.1/1453=4...(19) QG2 VAL 25 - HB2 LEU 51 OK 29 99 - 30 - ~10427=2, ~10911=2...(11) QG2 ILE 11 - HB2 LEU 51 OK 24 100 - 25 - 2.9/9398=2, 1464/1.8=2...(11) QD1 LEU 12 - HB2 LEU 51 OK 24 99 - 24 - 1480/3.1=2, 1464/1.8=2...(10) HG LEU 15 - HB2 LEU 51 OK 21 96 - 22 - 6643/4.2=2, 1464/1.8=2...(8) QG1 VAL 6 - HB2 LEU 51 OK 19 97 - 19 - 8673=3, 2.1/8673=3...(5) QG2 VAL 102 - HB2 LEU 51 OK 18 94 - 19 - 10303/3.1=3, ~8527=2...(5) HB2 LYS 84 - HB2 LEU 51 OK 18 93 - 19 - 1.8/1453=2, 6643/4.2=1...(8) QG2 VAL 6 - HB2 LEU 51 OK 18 93 - 19 - 8673=3, 2.1/8673=3...(5) QG1 VAL 103 - HB2 LEU 51 OK 16 97 - 16 - 2.1/10719=2, 8673=2...(5) QD2 LEU 17 - HB2 LEU 51 OK 13 97 - 13 - 10303/3.1=2, 6643/4.2=1 QD1 LEU 17 - HB2 LEU 51 OK 10 91 - 11 - ~10303=1 QG2 VAL 103 - HB2 LEU 51 poor 9 61 - 15 - 2.1/8673=2, 10719=1...(4) Peak 1457 from cnoeabs.peaks (8.09, 1.10, 40.21 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 52 + HB2 LEU 51 OK 100 100 - 100 - 4.2=100 H THR 8 + HB2 LEU 51 OK 46 91 - 50 - 1465/1.8=8, 6056=8...(14) H ASN 87 - HB2 LEU 51 OK 32 100 - 31 - 1465/1.8=7, 1481/3.1=6...(7) H LEU 109 - HB2 LEU 51 OK 20 63 - 32 - 1465/1.8=5, 4.0/1453=5...(12) Peak 1458 from cnoeabs.peaks (7.70, 1.48, 40.21 ppm; 4.06 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 51 + HB3 LEU 51 OK 100 100 - 100 - 4.0=100 H VAL 69 + HB3 LEU 51 OK 45 98 - 46 - 6921/3.0=9, 1450/1.8=8...(11) QD PHE 79 - HB3 LEU 51 OK 28 99 - 29 - 1450/1.8=5, 1474/3.1=4...(10) H TYR 39 - HB3 LEU 51 OK 18 96 - 19 - 6470/3.0=5, 1450/1.8=3...(7) H LYS 84 - HB3 LEU 51 OK 14 63 - 21 - 6637/4.2=3, 1450/1.8=2...(10) HE3 TRP 16 - HB3 LEU 51 OK 13 96 - 14 - 1450/1.8=2, 6637/4.2=2...(6) Peak 1459 from cnoeabs.peaks (3.47, 1.48, 40.21 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 51 + HB3 LEU 51 OK 100 100 - 100 - 3.0=100 HA ARG 66 + HB3 LEU 51 OK 57 98 - 58 - 1451/1.8=9, 2030/4.0=8...(20) HA GLN 49 - HB3 LEU 51 OK 41 97 - 42 - 1354/4.2=6, 1451/1.8=6...(15) HA ALA 95 - HB3 LEU 51 OK 30 100 - 30 - 10123/1.8=5, 10133/4.0=5...(8) HB2 SER 38 - HB3 LEU 51 OK 25 93 - 27 - 1089/4.0=6, 1451/1.8=4...(9) HB3 TRP 80 - HB3 LEU 51 OK 20 100 - 20 - 1475/3.1=3, 1451/1.8=3...(8) Peak 1460 from cnoeabs.peaks (1.10, 1.48, 40.21 ppm; 3.25 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 51 + HB3 LEU 51 OK 100 100 - 100 - 1.8=100 HG LEU 51 + HB3 LEU 51 OK 100 100 - 100 - 3.0=100 HD3 LYS 98 + HB3 LEU 51 OK 56 99 - 57 - 3.0/1463=5, 1476/3.1=5...(30) HB VAL 14 - HB3 LEU 51 OK 28 93 - 30 - 2.1/8090=4, 349/3.1=3...(16) HG3 ARG 66 - HB3 LEU 51 OK 19 81 - 23 - 3.8/1459=3, ~2053=2...(12) QG2 THR 8 - HB3 LEU 51 OK 13 92 - 14 - 4.0/1465=3, 101/4.2=2...(5) QG2 THR 5 - HB3 LEU 51 lone 2 77 - 2 - Peak 1461 from cnoeabs.peaks (1.48, 1.48, 40.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + HB3 LEU 51 OK 100 100 - 100 Peak 1462 from cnoeabs.peaks (1.11, 1.48, 40.21 ppm; 3.25 A): 3 out of 11 assignments used, quality = 1.00: * HG LEU 51 + HB3 LEU 51 OK 100 100 - 100 - 3.0=100 HB2 LEU 51 + HB3 LEU 51 OK 100 100 - 100 - 1.8=100 HD3 LYS 98 + HB3 LEU 51 OK 57 100 - 57 - 3.0/1463=5, 1476/3.1=5...(30) HB2 LYS 98 - HB3 LEU 51 OK 35 65 - 54 - 3.0/1463=5, 10152/3.0=4...(30) HB VAL 14 - HB3 LEU 51 OK 30 98 - 31 - 2.1/8090=4, 349/3.1=3...(16) HG3 ARG 66 - HB3 LEU 51 OK 21 91 - 24 - 3.8/1459=3, 2062/3.0=2...(12) QD1 LEU 36 - HB3 LEU 51 OK 11 59 - 19 - 2.1/9399=1, ~8324=1...(5) QG2 THR 8 - HB3 LEU 51 OK 11 82 - 13 - 4.0/1465=3, 101/4.2=2...(5) HG2 LYS 13 - HB3 LEU 51 OK 10 61 - 16 - ~1453=1 HG3 LYS 13 - HB3 LEU 51 OK 10 61 - 16 - ~1453=1 QG2 THR 5 - HB3 LEU 51 lone 2 88 - 2 - Peak 1463 from cnoeabs.peaks (0.48, 1.48, 40.21 ppm; 3.50 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 51 + HB3 LEU 51 OK 100 100 - 100 - 3.1=100 HG3 LYS 98 + HB3 LEU 51 OK 63 100 - 64 - 1455/1.8=8, 1471/3.0=6...(35) HB2 LYS 52 + HB3 LEU 51 OK 56 100 - 56 - 4.0/1465=9, 1455/1.8=7...(24) QG2 VAL 14 - HB3 LEU 51 OK 37 85 - 43 - 8090=5, 1455/1.8=5...(17) HG12 ILE 77 - HB3 LEU 51 OK 26 88 - 30 - 1455/1.8=3, 2.1/2464=2...(17) QD2 LEU 15 - HB3 LEU 51 OK 11 65 - 17 - 6645/4.2=2, 1455/1.8=1...(5) Peak 1464 from cnoeabs.peaks (0.86, 1.48, 40.21 ppm; 3.74 A): 2 out of 16 assignments used, quality = 1.00: * QD1 LEU 51 + HB3 LEU 51 OK 100 100 - 100 - 3.1=100 HD2 LYS 98 + HB3 LEU 51 OK 71 99 - 72 - 1.8/1460=8, 3.0/1463=7...(42) QG1 VAL 69 - HB3 LEU 51 OK 43 68 - 64 - 8454/3.0=8, ~11169=8...(27) QD1 LEU 109 - HB3 LEU 51 OK 42 96 - 44 - 3037=6, 2.1/3029=6...(21) QG2 VAL 25 - HB3 LEU 51 OK 29 99 - 29 - ~10427=2, ~10911=2...(13) QD1 LEU 12 - HB3 LEU 51 OK 25 99 - 26 - 1480/3.1=2, 1456/1.8=2...(12) QG2 ILE 11 - HB3 LEU 51 OK 24 100 - 24 - 2.9/9399=3, 1456/1.8=2...(11) HG LEU 15 - HB3 LEU 51 OK 21 96 - 22 - 6643/4.2=2, 1456/1.8=2...(8) HB2 LYS 84 - HB3 LEU 51 OK 20 93 - 21 - 6643/4.2=2, 1456/1.8=1...(9) QG2 VAL 102 - HB3 LEU 51 OK 17 94 - 18 - 10303/3.1=3, ~8527=2...(5) QG1 VAL 6 - HB3 LEU 51 OK 16 97 - 17 - 8673/1.8=3, 8673/3.0=2...(5) QG1 VAL 103 - HB3 LEU 51 OK 16 97 - 16 - 2.1/10721=2, 2.1/10713=2...(6) QG2 VAL 6 - HB3 LEU 51 OK 16 93 - 17 - 8673/1.8=3, 8673/3.0=2...(6) QD2 LEU 17 - HB3 LEU 51 OK 13 97 - 14 - 10303/3.1=2, 6643/4.2=1 QD1 LEU 17 - HB3 LEU 51 OK 11 91 - 12 - ~10303=1 QG2 VAL 103 - HB3 LEU 51 poor 10 61 - 15 - 2.1/10713=2, 10721=2...(5) Peak 1465 from cnoeabs.peaks (8.09, 1.48, 40.21 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.98: * H LYS 52 + HB3 LEU 51 OK 98 100 - 98 - 4.2=95, 6639/1.8=17...(12) H THR 8 - HB3 LEU 51 OK 32 91 - 35 - 6056/1.8=8, 1481/3.1=6...(11) H ASN 87 - HB3 LEU 51 OK 26 100 - 26 - 1481/3.1=5, 1457/1.8=5...(7) H LEU 109 - HB3 LEU 51 OK 20 63 - 31 - 3.0/2997=4, 4.7/3037=3...(14) Peak 1466 from cnoeabs.peaks (7.70, 1.11, 26.59 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.98: * H LEU 51 + HG LEU 51 OK 96 100 - 96 - 4.8=83, 1474/2.1=17...(14) H VAL 69 + HG LEU 51 OK 53 98 - 55 - 1474/2.1=10, 4.0/10474=9...(13) QD PHE 79 - HG LEU 51 OK 32 99 - 32 - 1474/2.1=6, 1450/3.0=5...(9) H TYR 39 - HG LEU 51 OK 20 96 - 21 - 6470/4.3=5, 1474/2.1=3...(6) H LYS 84 - HG LEU 51 OK 14 63 - 23 - 1474/2.1=3, ~10424=3...(11) HE3 TRP 16 - HG LEU 51 OK 14 96 - 15 - 1474/2.1=3, 1458/3.0=2...(5) Peak 1467 from cnoeabs.peaks (3.47, 1.11, 26.59 ppm; 4.17 A): 2 out of 6 assignments used, quality = 0.99: * HA LEU 51 + HG LEU 51 OK 99 100 - 99 - 4.3=93, 1475/2.1=17...(21) HA ARG 66 + HG LEU 51 OK 54 98 - 55 - 1475/2.1=8, 1451/3.0=7...(19) HA ALA 95 - HG LEU 51 OK 26 100 - 26 - 10123=5, 10123/3.0=4...(6) HA GLN 49 - HG LEU 51 OK 25 97 - 26 - 1475/2.1=4, 1459/3.0=4...(7) HB2 SER 38 - HG LEU 51 OK 19 93 - 20 - 1089/4.8=5, 1475/2.1=3...(6) HB3 TRP 80 - HG LEU 51 OK 15 100 - 15 - 1475/2.1=3, 1451/3.0=2...(6) Peak 1468 from cnoeabs.peaks (1.10, 1.11, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG LEU 51 + HG LEU 51 OK 100 100 - 100 Reference assignment not found: HB2 LEU 51 - HG LEU 51 Peak 1469 from cnoeabs.peaks (1.48, 1.11, 26.59 ppm; 3.66 A): 1 out of 12 assignments used, quality = 1.00: * HB3 LEU 51 + HG LEU 51 OK 100 100 - 100 - 3.0=100 HB2 LEU 109 - HG LEU 51 OK 39 100 - 39 - 1477/2.1=5, 3009/2.1=5...(19) HB ILE 77 - HG LEU 51 OK 28 88 - 31 - 1477/2.1=4, ~10910=3...(14) HD2 LYS 13 - HG LEU 51 OK 27 100 - 27 - 1477/2.1=4, 1453/3.0=3...(10) HD3 LYS 13 - HG LEU 51 OK 27 100 - 27 - 1477/2.1=4, 1453/3.0=3...(10) HB2 LEU 36 - HG LEU 51 OK 25 84 - 29 - ~8324=4, 1477/2.1=4...(9) HB3 LYS 84 - HG LEU 51 OK 12 70 - 17 - 1477/2.1=2, ~10424=2...(6) HG3 LYS 58 - HG LEU 51 lone 7 94 - 7 - HG2 PRO 43 - HG LEU 51 lone 6 100 - 6 - QB ALA 45 - HG LEU 51 lone 3 96 - 4 - HD3 LYS 88 - HG LEU 51 lone 3 63 - 4 - HD2 LYS 88 - HG LEU 51 lone 3 63 - 4 - Peak 1470 from cnoeabs.peaks (1.11, 1.11, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 51 + HG LEU 51 OK 100 100 - 100 Peak 1471 from cnoeabs.peaks (0.48, 1.11, 26.59 ppm; 3.47 A): 3 out of 6 assignments used, quality = 1.00: * QD2 LEU 51 + HG LEU 51 OK 100 100 - 100 - 2.1=100 HG3 LYS 98 + HG LEU 51 OK 64 100 - 65 - 1455/3.0=6, 2733=6...(35) HB2 LYS 52 + HG LEU 51 OK 48 100 - 48 - 8332/9409=7, 1463/3.0=5...(18) QG2 VAL 14 - HG LEU 51 OK 39 85 - 46 - 8090/3.0=5, 354=5...(23) HG12 ILE 77 - HG LEU 51 OK 22 88 - 24 - 3.0/1469=2, ~2466=2...(10) QD2 LEU 15 - HG LEU 51 OK 12 65 - 18 - ~10911=2, 2.1/1472=1...(6) Peak 1472 from cnoeabs.peaks (0.86, 1.11, 26.59 ppm; 3.32 A): 2 out of 16 assignments used, quality = 1.00: * QD1 LEU 51 + HG LEU 51 OK 100 100 - 100 - 2.1=100 HD2 LYS 98 + HG LEU 51 OK 62 99 - 63 - 2743=7, 2741/2.1=6...(35) QG1 VAL 69 - HG LEU 51 OK 37 68 - 54 - ~11169=9, 2.1/10474=8...(24) QD1 LEU 109 - HG LEU 51 OK 31 96 - 33 - 3037/3.0=4, 3.1/1469=3...(16) QG2 VAL 25 - HG LEU 51 OK 26 99 - 26 - ~10911=3, 1480/2.1=2...(13) QD1 LEU 12 - HG LEU 51 OK 22 99 - 22 - 1480/2.1=2, 1484=2...(9) QG2 ILE 11 - HG LEU 51 OK 21 100 - 21 - 1480/2.1=2, 2.9/9400=2...(7) HG LEU 15 - HG LEU 51 OK 17 96 - 18 - 2.1/10429=2, 1480/2.1=2...(5) QG2 VAL 102 - HG LEU 51 OK 16 94 - 18 - 10303/2.1=3, ~8527=2...(4) QG1 VAL 6 - HG LEU 51 OK 15 97 - 15 - 8673=2, 2.1/8673=2...(4) QG2 VAL 6 - HG LEU 51 OK 14 93 - 15 - 8673=2, 2.1/8673=2...(4) HB2 LYS 84 - HG LEU 51 OK 14 93 - 15 - 1.8/1469=1, ~10424=1, 1480/2.1=1 QG1 VAL 103 - HG LEU 51 OK 13 97 - 13 - 2.1/10719=2, 8673=1, 8673/3.0=1 QD2 LEU 17 - HG LEU 51 OK 11 97 - 11 - 10303/2.1=3 QD1 LEU 17 - HG LEU 51 lone 9 91 - 9 - ~10303=1 QG2 VAL 103 - HG LEU 51 poor 7 61 - 12 - 10719=1 Peak 1473 from cnoeabs.peaks (8.09, 1.11, 26.59 ppm; 5.76 A): 3 out of 4 assignments used, quality = 0.96: * H LYS 52 + HG LEU 51 OK 88 100 - 88 - 1465/3.0=26, 1481/2.1=25...(14) H THR 8 + HG LEU 51 OK 49 91 - 53 - 1457/3.0=10, 1481/2.1=10...(13) H ASN 87 + HG LEU 51 OK 38 100 - 38 - 1481/2.1=9, 1465/3.0=7...(7) H LEU 109 - HG LEU 51 OK 25 63 - 40 - 4.0/1469=6, 1481/2.1=6...(13) Peak 1474 from cnoeabs.peaks (7.70, 0.48, 25.53 ppm; 4.04 A): 2 out of 6 assignments used, quality = 0.96: * H LEU 51 + QD2 LEU 51 OK 91 100 - 91 - 4.6=69, 2.9/1475=14...(15) H VAL 69 + QD2 LEU 51 OK 50 98 - 51 - 4.0/11169=15, 6921/3.9=8...(12) QD PHE 79 - QD2 LEU 51 OK 31 99 - 31 - 1466/2.1=4, 1450/3.1=4...(10) H TYR 39 - QD2 LEU 51 OK 17 96 - 18 - 6470/3.9=4, 1466/2.1=3...(6) H LYS 84 - QD2 LEU 51 OK 15 63 - 23 - 2.9/10424=3, 1466/2.1=2...(9) HE3 TRP 16 - QD2 LEU 51 OK 15 96 - 15 - 1466/2.1=2, 1458/3.1=2...(5) Peak 1475 from cnoeabs.peaks (3.47, 0.48, 25.53 ppm; 3.77 A): 2 out of 6 assignments used, quality = 0.98: * HA LEU 51 + QD2 LEU 51 OK 97 100 - 97 - 3.9=88, 1483/2.1=15...(19) HA ARG 66 + QD2 LEU 51 OK 46 98 - 47 - 1467/2.1=7, 1483/2.1=6...(14) HA GLN 49 - QD2 LEU 51 OK 25 97 - 26 - 1355=4, 1451/3.1=3...(8) HA ALA 95 - QD2 LEU 51 OK 22 100 - 22 - 10123/2.1=4, 10133/4.6=3...(5) HB3 TRP 80 - QD2 LEU 51 OK 18 100 - 18 - 3.6/10422=3, 1483/2.1=2...(8) HB2 SER 38 - QD2 LEU 51 OK 17 93 - 18 - 1089/4.6=4, 1467/2.1=2...(6) Peak 1476 from cnoeabs.peaks (1.10, 0.48, 25.53 ppm; 2.78 A): 3 out of 7 assignments used, quality = 1.00: HG LEU 51 + QD2 LEU 51 OK 100 100 - 100 - 2.1=100 * HB2 LEU 51 + QD2 LEU 51 OK 85 100 - 85 - 3.1=70, 1.8/1477=13...(15) HD3 LYS 98 + QD2 LEU 51 OK 47 99 - 48 - 1.8/1480=5, 2751=4...(24) HB VAL 14 - QD2 LEU 51 OK 26 93 - 28 - 2.1/10911=4, 349=2...(12) HG3 ARG 66 - QD2 LEU 51 OK 15 81 - 18 - 2.9/8324=3, 3.8/1475=2...(8) QG2 THR 8 - QD2 LEU 51 lone 9 92 - 10 - 4.0/1481=2, 8690/2.1=1 QG2 THR 5 - QD2 LEU 51 lone 2 77 - 2 - Peak 1477 from cnoeabs.peaks (1.48, 0.48, 25.53 ppm; 2.88 A): 2 out of 12 assignments used, quality = 0.92: * HB3 LEU 51 + QD2 LEU 51 OK 89 100 - 89 - 3.1=78, 1.8/1476=10...(18) HB2 LEU 109 + QD2 LEU 51 OK 27 100 - 27 - 3009/2.1=3, 1469/2.1=3...(9) HB ILE 77 - QD2 LEU 51 OK 20 88 - 23 - 3.0/10910=3, 2.1/2442=2...(10) HD2 LYS 13 - QD2 LEU 51 OK 19 100 - 19 - 1469/2.1=2, 1453/3.1=2...(4) HD3 LYS 13 - QD2 LEU 51 OK 19 100 - 19 - 1469/2.1=2, 1453/3.1=2...(4) HB2 LEU 36 - QD2 LEU 51 OK 19 84 - 22 - 1.8/8324=5, 1469/2.1=2...(7) HB3 LYS 84 - QD2 LEU 51 poor 8 70 - 12 - 3.0/10424=1, 1.8/1480=1 HG2 PRO 43 - QD2 LEU 51 lone 4 100 - 4 - HG3 LYS 58 - QD2 LEU 51 lone 4 94 - 4 - QB ALA 45 - QD2 LEU 51 lone 2 96 - 2 - HD3 LYS 88 - QD2 LEU 51 lone 2 63 - 3 - HD2 LYS 88 - QD2 LEU 51 lone 2 63 - 3 - Peak 1478 from cnoeabs.peaks (1.11, 0.48, 25.53 ppm; 2.78 A): 3 out of 11 assignments used, quality = 1.00: * HG LEU 51 + QD2 LEU 51 OK 100 100 - 100 - 2.1=100 HB2 LEU 51 + QD2 LEU 51 OK 84 100 - 85 - 3.1=70, 1.8/1477=13...(15) HD3 LYS 98 + QD2 LEU 51 OK 48 100 - 48 - 1.8/1480=5, 2751=4...(24) HB2 LYS 98 - QD2 LEU 51 OK 29 65 - 45 - 1.8/2711=4, 3.0/2721=4...(20) HB VAL 14 - QD2 LEU 51 OK 28 98 - 28 - 2.1/10911=4, 349=2...(12) HG3 ARG 66 - QD2 LEU 51 OK 17 91 - 19 - 2.9/8324=3, 3.8/1475=2...(8) QD1 LEU 36 - QD2 LEU 51 OK 11 59 - 19 - 3.1/8324=3, 2.1/9401=2 HG2 LYS 13 - QD2 LEU 51 poor 9 61 - 15 - 3.0/1477=2, 3.0/1477=2 HG3 LYS 13 - QD2 LEU 51 poor 9 61 - 15 - 3.0/1477=2, 3.0/1477=2 QG2 THR 8 - QD2 LEU 51 lone 8 82 - 9 - 4.0/1481=2, 8690/2.1=1 QG2 THR 5 - QD2 LEU 51 lone 2 88 - 2 - Peak 1479 from cnoeabs.peaks (0.48, 0.48, 25.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 51 + QD2 LEU 51 OK 100 100 - 100 Peak 1480 from cnoeabs.peaks (0.86, 0.48, 25.53 ppm; 2.40 A): 1 out of 16 assignments used, quality = 1.00: * QD1 LEU 51 + QD2 LEU 51 OK 100 100 - 100 - 2.1=100 HD2 LYS 98 - QD2 LEU 51 OK 36 99 - 36 - 1.8/1476=4, 3.0/2721=3...(14) QG1 VAL 69 - QD2 LEU 51 OK 20 68 - 29 - 2.1/11169=10, 8454/3.9=2...(9) QD1 LEU 109 - QD2 LEU 51 OK 17 96 - 18 - 2.1/9401=2, 3037/3.1=2...(5) QD1 LEU 12 - QD2 LEU 51 OK 15 99 - 15 - 1487=2, 2.1/8070=1, 3.1/8768=1 QG2 VAL 25 - QD2 LEU 51 OK 15 99 - 15 - 2.1/10911=2, 1487=2, 1472/2.1=1 HG LEU 15 - QD2 LEU 51 OK 11 96 - 12 - 3.0/10911=1, 5.0/10422=1 QG2 ILE 11 - QD2 LEU 51 OK 11 100 - 11 - 2.9/8144=2 QG2 VAL 102 - QD2 LEU 51 poor 10 94 - 10 - 10303=2, 2.1/8527=2 HB2 LYS 84 - QD2 LEU 51 lone 7 93 - 8 - QD2 LEU 17 - QD2 LEU 51 lone 7 97 - 7 - 10303=2 QD1 LEU 17 - QD2 LEU 51 lone 6 91 - 6 - 2.1/10303=1 QG1 VAL 103 - QD2 LEU 51 lone 6 97 - 6 - QG1 VAL 6 - QD2 LEU 51 lone 5 97 - 5 - QG2 VAL 6 - QD2 LEU 51 lone 5 93 - 5 - 8673/2.1=1 QG2 VAL 103 - QD2 LEU 51 lone 4 61 - 6 - Peak 1481 from cnoeabs.peaks (8.09, 0.48, 25.53 ppm; 4.31 A): 4 out of 4 assignments used, quality = 0.93: * H LYS 52 + QD2 LEU 51 OK 82 100 - 82 - 8327/9410=19...(18) H THR 8 + QD2 LEU 51 OK 32 91 - 35 - 6056/3.1=6, 1465/3.1=6...(10) H ASN 87 + QD2 LEU 51 OK 28 100 - 28 - 1465/3.1=5, 1457/3.1=4...(7) H LEU 109 + QD2 LEU 51 OK 19 63 - 29 - 4.0/1477=4, 1465/3.1=3...(14) Peak 1482 from cnoeabs.peaks (7.70, 0.86, 23.70 ppm; 3.86 A): 3 out of 18 assignments used, quality = 0.94: * H LEU 51 + QD1 LEU 51 OK 86 100 - 86 - 4.6=60, 1474/2.1=14...(13) H VAL 69 + QD1 LEU 51 OK 43 98 - 44 - 1474/2.1=7, 6921/3.9=7...(11) QD PHE 79 + QD1 LEU 51 OK 25 99 - 26 - 1474/2.1=5, 1466/2.1=4...(7) QD PHE 79 - QD1 LEU 12 OK 24 92 - 26 - 10835/2.1=7, ~10509=5...(5) H TYR 39 - QD1 LEU 51 OK 19 96 - 20 - 6470/3.9=4, 1474/2.1=3...(7) H VAL 69 - QD1 LEU 12 OK 16 90 - 18 - ~9811=6, 3.0/10921=4...(4) H LEU 51 - QD1 LEU 12 OK 15 94 - 16 - 2.9/1483=2, 6630=2...(7) H LYS 84 - QD1 LEU 12 OK 14 55 - 25 - ~8078=3, 2.9/3207=3...(11) H LEU 51 - QG2 VAL 25 OK 14 83 - 17 - ~10427=3, 2.9/1483=2...(7) HE3 TRP 16 - QG2 VAL 25 OK 12 76 - 16 - 8839/2.1=3, ~8840=2...(8) HE3 TRP 16 - QD1 LEU 51 OK 12 96 - 12 - 1474/2.1=2, 1466/2.1=2...(5) H LYS 84 - QD1 LEU 51 OK 12 63 - 18 - 1474/2.1=2, ~10424=2...(7) HE3 TRP 16 - QD1 LEU 12 lone 7 88 - 8 - 4.8/8678=1, 6.0/225=1 QD PHE 79 - QG2 VAL 25 lone 6 80 - 7 - H VAL 69 - QG2 VAL 25 lone 5 78 - 7 - H TYR 39 - QG2 VAL 25 lone 5 75 - 6 - 4.6/9210=1 H TYR 39 - QD1 LEU 12 lone 4 87 - 5 - H LYS 84 - QG2 VAL 25 lone 3 46 - 7 - ~8953=1 Peak 1483 from cnoeabs.peaks (3.47, 0.86, 23.70 ppm; 3.02 A): 7 out of 18 assignments used, quality = 0.90: * HA LEU 51 + QD1 LEU 51 OK 73 100 - 73 - 3.9=45, 1475/2.1=10...(17) HA ARG 66 + QD1 LEU 51 OK 29 98 - 30 - 1475/2.1=4, 1467/2.1=4...(10) HA GLN 49 + QD1 LEU 51 OK 14 97 - 15 - 1475/2.1=2, 1451/3.1=2...(6) HA ALA 95 + QD1 LEU 51 OK 12 100 - 12 - 10123/2.1=2, 1475/2.1=2...(5) HA LEU 51 + QG2 VAL 25 OK 12 83 - 14 - 10427/2.1=3, 1445=2...(5) HA LEU 51 + QD1 LEU 12 OK 11 94 - 11 - 1445=2, 3.9/1480=1 HB2 SER 38 + QD1 LEU 51 OK 10 93 - 11 - 1089/4.6=2, 1475/2.1=2...(5) HB3 TRP 80 - QD1 LEU 51 lone 9 100 - 9 - 1475/2.1=2, 1467/2.1=1...(4) HA ARG 66 - QG2 VAL 25 poor 9 78 - 11 - 2024/2.1=2, ~8970=1 HB3 TRP 80 - QD1 LEU 12 lone 5 93 - 5 - ~10004=1 HA ARG 66 - QD1 LEU 12 lone 4 90 - 5 - HA GLN 49 - QD1 LEU 12 lone 3 88 - 3 - HA GLN 49 - QG2 VAL 25 lone 3 77 - 4 - HA ALA 95 - QD1 LEU 12 lone 3 93 - 3 - HB2 SER 38 - QG2 VAL 25 lone 2 72 - 3 - HA ALA 95 - QG2 VAL 25 lone 2 82 - 2 - HB3 TRP 80 - QG2 VAL 25 lone 2 82 - 2 - HB2 SER 38 - QD1 LEU 12 lone 2 83 - 2 - Peak 1484 from cnoeabs.peaks (1.10, 0.86, 23.70 ppm; 2.70 A): 2 out of 21 assignments used, quality = 1.00: HG LEU 51 + QD1 LEU 51 OK 100 100 - 100 - 2.1=100 * HB2 LEU 51 + QD1 LEU 51 OK 79 100 - 79 - 3.1=64, 1476/2.1=8...(15) HD3 LYS 98 - QD1 LEU 51 OK 43 99 - 44 - 2752=5, 1476/2.1=5...(24) HB VAL 14 - QD1 LEU 51 OK 23 93 - 24 - 2.1/8812=3, 1476/2.1=3...(10) HD3 LYS 98 - QD1 LEU 12 OK 20 91 - 22 - 2752=2, ~10839=2...(7) HB VAL 14 - QD1 LEU 12 OK 15 83 - 18 - 2.1/8812=3, ~8090=3...(8) HG LEU 51 - QG2 VAL 25 OK 14 81 - 17 - 2.1/1480=2, 1472=2...(4) HG LEU 51 - QD1 LEU 12 OK 13 93 - 14 - 2.1/1480=2, 1472=1, ~8768=1 HB2 LEU 51 - QG2 VAL 25 OK 13 83 - 16 - 1456=1, 3.1/1480=1...(7) HG3 ARG 66 - QD1 LEU 51 OK 12 81 - 15 - 3.8/1483=2, 1476/2.1=1...(6) HB2 LEU 51 - QD1 LEU 12 OK 12 94 - 13 - 3.1/1480=1, 1456=1 HB VAL 14 - QG2 VAL 25 OK 10 72 - 14 - 2.1/8812=2, 3.0/8782=2...(4) QG2 THR 8 - QD1 LEU 51 lone 9 92 - 10 - 8690=1, 4.0/1489=1 HD3 LYS 98 - QG2 VAL 25 lone 7 80 - 9 - 2752=1 HG3 ARG 66 - QG2 VAL 25 poor 6 60 - 10 - QG2 THR 8 - QD1 LEU 12 lone 3 82 - 4 - QG2 THR 8 - QG2 VAL 25 lone 2 71 - 3 - QG2 THR 5 - QD1 LEU 51 lone 2 77 - 3 - HG3 ARG 66 - QD1 LEU 12 lone 2 71 - 3 - QG2 THR 5 - QD1 LEU 12 lone 1 67 - 2 - QG2 THR 5 - QG2 VAL 25 lone 0 57 - 1 - Peak 1485 from cnoeabs.peaks (1.48, 0.86, 23.70 ppm; 2.84 A): 3 out of 36 assignments used, quality = 0.93: * HB3 LEU 51 + QD1 LEU 51 OK 87 100 - 87 - 3.1=75, 1477/2.1=12...(15) HB2 LEU 109 + QD1 LEU 51 OK 28 100 - 28 - 3009=5, 1477/2.1=4...(9) HB2 LEU 109 + QD1 LEU 12 OK 24 93 - 26 - 3009=5, 1.8/3017=4...(7) HD3 LYS 13 - QD1 LEU 51 OK 22 100 - 22 - 1477/2.1=3, 1469/2.1=2...(9) HD2 LYS 13 - QD1 LEU 51 OK 22 100 - 22 - 1477/2.1=3, 1469/2.1=2...(9) HB2 LEU 36 - QG2 VAL 25 OK 22 63 - 35 - 8244/2.1=5, ~8245=4...(18) HB2 LEU 36 - QD1 LEU 12 OK 19 74 - 26 - ~8777=3, 1.8/10289=3...(6) HB ILE 77 - QD1 LEU 51 OK 18 88 - 20 - 1477/2.1=3, 1469/2.1=2...(7) HB2 LEU 36 - QD1 LEU 51 OK 17 84 - 20 - 1477/2.1=3, ~8324=2...(5) HD2 LYS 13 - QD1 LEU 12 OK 17 93 - 18 - 8798/3.1=2, 8799=1...(8) HD3 LYS 13 - QD1 LEU 12 OK 17 93 - 18 - 8798/3.1=2, 8799=1...(8) HB3 LEU 51 - QG2 VAL 25 OK 14 83 - 17 - 1.8/1456=1, 1464=1...(7) HB3 LEU 51 - QD1 LEU 12 OK 14 94 - 14 - 3.1/1480=1, 1464=1...(5) HB3 LYS 84 - QD1 LEU 12 OK 13 60 - 21 - 11181=2, 3.0/3207=2...(5) HD3 LYS 88 - QD1 LEU 12 poor 9 55 - 16 - ~10662=1, ~237=1, 3.7/668=1 HD2 LYS 88 - QD1 LEU 12 poor 9 55 - 16 - ~10662=1, ~237=1, 3.7/668=1 HB3 LYS 84 - QD1 LEU 51 poor 8 70 - 11 - 1477/2.1=1 HD2 LYS 13 - QG2 VAL 25 lone 6 82 - 8 - HD3 LYS 13 - QG2 VAL 25 lone 6 82 - 8 - HD2 LYS 88 - QG2 VAL 25 poor 6 46 - 13 - ~8944=1 HD3 LYS 88 - QG2 VAL 25 poor 6 46 - 13 - ~8944=1 HB2 LEU 109 - QG2 VAL 25 lone 6 81 - 7 - 3009=1 HG3 LYS 58 - QD1 LEU 51 lone 4 94 - 4 - HG2 PRO 43 - QD1 LEU 51 lone 4 100 - 4 - HG3 LYS 58 - QG2 VAL 25 lone 3 73 - 5 - HB ILE 77 - QD1 LEU 12 lone 3 78 - 4 - HB3 LYS 84 - QG2 VAL 25 lone 3 51 - 5 - HG2 PRO 43 - QG2 VAL 25 lone 3 82 - 3 - HG3 LYS 58 - QD1 LEU 12 lone 3 85 - 3 - QB ALA 45 - QD1 LEU 51 lone 2 96 - 3 - HB ILE 77 - QG2 VAL 25 lone 2 67 - 3 - QB ALA 45 - QG2 VAL 25 lone 2 75 - 2 - HD3 LYS 88 - QD1 LEU 51 lone 2 63 - 3 - HD2 LYS 88 - QD1 LEU 51 lone 2 63 - 3 - QB ALA 45 - QD1 LEU 12 lone 1 87 - 1 - HG2 PRO 43 - QD1 LEU 12 lone 1 93 - 1 - Peak 1486 from cnoeabs.peaks (1.11, 0.86, 23.70 ppm; 2.70 A): 2 out of 33 assignments used, quality = 1.00: * HG LEU 51 + QD1 LEU 51 OK 100 100 - 100 - 2.1=100 HB2 LEU 51 + QD1 LEU 51 OK 79 100 - 79 - 3.1=64, 1476/2.1=8...(15) HD3 LYS 98 - QD1 LEU 51 OK 44 100 - 44 - 2752=5, 1476/2.1=5...(24) HB2 LYS 98 - QD1 LEU 51 OK 26 65 - 40 - 3.0/1487=3, ~2711=3...(19) HB VAL 14 - QD1 LEU 51 OK 24 98 - 25 - 2.1/8812=3, 1476/2.1=3...(10) HD3 LYS 98 - QD1 LEU 12 OK 21 94 - 22 - 2752=3, ~10839=2...(7) HB VAL 14 - QD1 LEU 12 OK 16 90 - 18 - 2.1/8812=3, ~8090=3...(8) HG3 ARG 66 - QD1 LEU 51 OK 14 91 - 16 - 3.8/1483=2, 1476/2.1=1...(6) QD1 LEU 36 - QG2 VAL 25 OK 14 43 - 34 - 9170/2.1=5, 9143/4.1=3...(15) HG LEU 51 - QG2 VAL 25 OK 14 83 - 17 - 2.1/1480=2, 1472=2...(4) HG LEU 51 - QD1 LEU 12 OK 14 94 - 14 - 2.1/1480=2, 1472=1, ~8768=1 HB2 LEU 51 - QG2 VAL 25 OK 13 81 - 16 - 1456=1, 3.1/1480=1...(7) HB2 LEU 51 - QD1 LEU 12 OK 12 93 - 13 - 3.1/1480=1, 1456=1 HB VAL 14 - QG2 VAL 25 OK 12 78 - 15 - 2.1/8812=2, 3.0/8782=2...(5) HB2 LYS 98 - QD1 LEU 12 OK 10 57 - 18 - 3.0/8772=1, ~8073=1...(7) QD1 LEU 36 - QD1 LEU 12 poor 10 51 - 19 - ~8777=2, 1058/3.8=2...(5) QD1 LEU 36 - QD1 LEU 51 poor 9 59 - 15 - ~8324=1, 3.1/10289=1, 2.1/9402=1 HG3 LYS 13 - QD1 LEU 51 poor 9 61 - 15 - 3.0/1485=1, 3.0/1485=1 HG2 LYS 13 - QD1 LEU 51 poor 9 61 - 15 - 3.0/1485=1, 3.0/1485=1 HG3 LYS 13 - QD1 LEU 12 poor 9 53 - 16 - 4.9/232=2, 1.8/8538=1 HG2 LYS 13 - QD1 LEU 12 poor 9 53 - 16 - 4.9/232=2, 1.8/8538=1 HD3 LYS 98 - QG2 VAL 25 lone 8 83 - 10 - 2752=1 QG2 THR 8 - QD1 LEU 51 lone 8 82 - 9 - 4.0/1489=1 HG3 ARG 66 - QG2 VAL 25 poor 7 70 - 11 - HG2 LYS 13 - QG2 VAL 25 poor 5 44 - 10 - 8787/4.1=2 HG3 LYS 13 - QG2 VAL 25 poor 5 44 - 10 - 8787/4.1=2 HB2 LYS 98 - QG2 VAL 25 lone 4 47 - 9 - QG2 THR 8 - QD1 LEU 12 lone 3 72 - 4 - QG2 THR 5 - QD1 LEU 51 lone 3 88 - 3 - HG3 ARG 66 - QD1 LEU 12 lone 2 81 - 3 - QG2 THR 8 - QG2 VAL 25 lone 2 61 - 3 - QG2 THR 5 - QD1 LEU 12 lone 2 78 - 2 - QG2 THR 5 - QG2 VAL 25 lone 1 67 - 1 - Peak 1487 from cnoeabs.peaks (0.48, 0.86, 23.70 ppm; 2.40 A): 1 out of 18 assignments used, quality = 1.00: * QD2 LEU 51 + QD1 LEU 51 OK 100 100 - 100 - 2.1=100 HG3 LYS 98 - QD1 LEU 51 OK 33 100 - 33 - 1471/2.1=3, 1455/3.1=3...(16) HB2 LYS 52 - QD1 LEU 51 OK 24 100 - 24 - 1471/2.1=3, 1463/3.1=2...(10) QG2 VAL 14 - QD1 LEU 51 OK 21 85 - 25 - 8812=4, 1471/2.1=2...(9) HG3 LYS 98 - QD1 LEU 12 OK 17 94 - 18 - ~8073=2, 8070/2.1=2...(6) QG2 VAL 14 - QD1 LEU 12 OK 14 75 - 19 - 8090/2.1=4, 8812=3...(6) QD2 LEU 51 - QD1 LEU 12 OK 14 94 - 15 - 1480=3, 8070/2.1=1, 8768/3.1=1 QD2 LEU 51 - QG2 VAL 25 OK 12 83 - 15 - 1480=3, 10911/2.1=2, 2.1/1472=1 HG12 ILE 77 - QD1 LEU 51 OK 11 88 - 12 - 1471/2.1=1, 1463/3.1=1 HB2 LYS 52 - QD1 LEU 12 OK 10 93 - 11 - 8768/3.1=1, 8070/2.1=1 QG2 VAL 14 - QG2 VAL 25 poor 9 64 - 14 - 8812=3, 3.2/8782=1, 356/2.1=1 QD2 LEU 15 - QG2 VAL 25 poor 7 47 - 15 - ~8949=2, 8948/2.1=1...(5) HB2 LYS 52 - QG2 VAL 25 lone 7 82 - 8 - QD2 LEU 15 - QD1 LEU 51 lone 6 65 - 10 - HG3 LYS 98 - QG2 VAL 25 lone 6 83 - 7 - QD2 LEU 15 - QD1 LEU 12 lone 3 57 - 6 - HG12 ILE 77 - QD1 LEU 12 lone 3 78 - 4 - HG12 ILE 77 - QG2 VAL 25 lone 2 67 - 3 - Peak 1488 from cnoeabs.peaks (0.86, 0.86, 23.70 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 51 + QD1 LEU 51 OK 100 100 - 100 QD1 LEU 12 + QD1 LEU 12 OK 91 91 - 100 QG2 VAL 25 + QG2 VAL 25 OK 80 80 - 100 Peak 1489 from cnoeabs.peaks (8.09, 0.86, 23.70 ppm; 4.96 A): 3 out of 12 assignments used, quality = 0.93: * H LYS 52 + QD1 LEU 51 OK 82 100 - 82 - 1481/2.1=23, 1465/3.1=22...(16) H THR 8 + QD1 LEU 51 OK 43 91 - 47 - 1481/2.1=9, 1457/3.1=8...(12) H ASN 87 + QD1 LEU 51 OK 35 100 - 35 - 1481/2.1=8, 1465/3.1=6...(7) H LYS 52 - QD1 LEU 12 OK 27 94 - 29 - 8327/10428=3, 6643=3...(11) H LEU 109 - QD1 LEU 51 OK 24 63 - 38 - 1481/2.1=5, 4.0/3009=4...(14) H LEU 109 - QD1 LEU 12 OK 21 55 - 39 - 4.0/3017=5, 4.0/3009=4...(17) H LYS 52 - QG2 VAL 25 OK 20 83 - 24 - 8327/10428=3, 3.6/1483=3...(9) H THR 8 - QD1 LEU 12 OK 13 81 - 16 - 6049/3.8=2, 3.6/8678=2...(8) H ASN 87 - QD1 LEU 12 OK 12 94 - 13 - 7525/3.1=2, 4.9/9867=1 H THR 8 - QG2 VAL 25 lone 7 70 - 10 - H LEU 109 - QG2 VAL 25 poor 6 46 - 13 - 3.6/10736=2, 4.2/10735=1...(6) H ASN 87 - QG2 VAL 25 lone 5 83 - 6 - Peak 1490 from cnoeabs.peaks (8.09, 3.15, 60.30 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 52 + HA LYS 52 OK 100 100 - 100 - 3.0=100 H ASN 87 - HA LYS 52 OK 32 100 - 32 - 1517/3.0=6, 1505/3.0=5...(9) H THR 8 - HA LYS 52 OK 31 91 - 34 - 1517/3.0=5, 1505/3.0=5...(10) H LEU 109 - HA LYS 52 poor 8 63 - 13 - 1505/3.0=2, 1517/3.0=1...(7) Peak 1491 from cnoeabs.peaks (3.15, 3.15, 60.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 52 + HA LYS 52 OK 100 100 - 100 Peak 1492 from cnoeabs.peaks (0.47, 3.15, 60.30 ppm; 3.57 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 52 + HA LYS 52 OK 100 100 - 100 - 3.0=100 QD2 LEU 51 + HA LYS 52 OK 63 100 - 64 - 9410/8330=14...(22) HG3 LYS 98 - HA LYS 52 OK 34 100 - 34 - 6645/3.0=4, 1519/3.0=3...(19) HG12 ILE 77 - HA LYS 52 OK 30 82 - 37 - 2.1/8508=10, ~10789=4...(16) QD2 LEU 15 - HA LYS 52 OK 30 73 - 41 - 3.1/1495=4, 406/3.8=4...(23) QG2 VAL 14 - HA LYS 52 OK 30 79 - 38 - 2.1/1495=4, 6642/3.0=3...(21) Peak 1493 from cnoeabs.peaks (1.40, 3.15, 60.30 ppm; 4.06 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LYS 52 + HA LYS 52 OK 100 100 - 100 - 3.0=100 HG LEU 70 + HA LYS 52 OK 65 73 - 89 - 2.1/8330=41, 2.1/9412=22...(23) HG13 ILE 11 - HA LYS 52 OK 25 82 - 31 - 2.1/1503=3, 10288/5.1=3...(17) HG3 LYS 84 - HA LYS 52 OK 24 92 - 26 - 6646/3.0=3, 5.1/9426=2...(14) QB ALA 47 - HA LYS 52 OK 24 73 - 32 - 8308=5, 10904/3.0=4...(12) HD3 LYS 84 - HA LYS 52 OK 24 87 - 27 - 1508/3.0=3, 6646/3.0=2...(10) HG LEU 17 - HA LYS 52 OK 23 98 - 23 - 11251/3.0=3, ~10303=2...(13) HB2 LYS 88 - HA LYS 52 OK 21 100 - 21 - 6646/3.0=3, 1508/3.0=2...(9) HG3 LYS 31 - HA LYS 52 OK 16 85 - 19 - 1508/3.0=2, 871/3.0=2...(9) HG2 LYS 31 - HA LYS 52 OK 16 81 - 20 - 861/3.0=2, 1508/3.0=2...(9) HD3 LYS 58 - HA LYS 52 OK 13 70 - 18 - 9552/3.8=2, 5.0/9562=1...(6) QB ALA 64 - HA LYS 52 OK 11 92 - 12 - 8407/3.8=2, ~1995=1 QB ALA 3 - HA LYS 52 lone 2 99 - 2 - Peak 1494 from cnoeabs.peaks (0.79, 3.15, 60.30 ppm; 3.75 A): 3 out of 11 assignments used, quality = 1.00: * HG2 LYS 52 + HA LYS 52 OK 100 100 - 100 - 3.8=100 QD1 ILE 67 + HA LYS 52 OK 48 99 - 49 - 10468/8330=8, 8431/3.0=6...(18) QG2 VAL 69 + HA LYS 52 OK 46 97 - 48 - 8577/8330=12...(15) HB3 LEU 55 - HA LYS 52 OK 40 87 - 46 - 3.1/9412=10, 4.0/1501=6...(18) QG2 ILE 23 - HA LYS 52 OK 33 99 - 34 - 8140/3.0=5, ~8139=3...(16) QG2 ILE 28 - HA LYS 52 OK 31 99 - 31 - 8140/3.0=4, 1543/3.8=3...(16) QD2 LEU 36 - HA LYS 52 OK 24 100 - 24 - 8247/3.8=2, 2.1/1497=2...(10) QD1 ILE 11 - HA LYS 52 OK 22 82 - 26 - 8935/8330=4, 8144/3.0=2...(12) QD1 ILE 23 - HA LYS 52 OK 18 59 - 31 - 8144/3.0=3, ~8142=3...(15) QG2 ILE 90 - HA LYS 52 lone 9 98 - 10 - 11154/3.6=1 QD2 LEU 109 - HA LYS 52 poor 6 59 - 11 - ~3035=1 Peak 1495 from cnoeabs.peaks (0.94, 3.15, 60.30 ppm; 3.98 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 52 + HA LYS 52 OK 100 100 - 100 - 3.8=100 HB2 LEU 15 + HA LYS 52 OK 53 95 - 56 - 3.1/9412=8, 378/3.0=5...(26) QG1 VAL 14 - HA LYS 52 OK 41 99 - 41 - 2.1/1492=4, 6648/3.0=4...(19) HG13 ILE 28 - HA LYS 52 OK 35 97 - 37 - 1533/3.8=4, 1522/3.0=3...(16) QG1 VAL 76 - HA LYS 52 OK 30 100 - 30 - 10929/3.8=5, 10930/5.1=3...(12) QG2 ILE 67 - HA LYS 52 OK 25 57 - 44 - 3.1/1494=4, ~9424=4...(21) QG2 THR 74 - HA LYS 52 OK 13 90 - 14 - 4.0/1501=2, 6648/3.0=1...(4) QG1 VAL 25 - HA LYS 52 OK 11 68 - 17 - 8948/3.0=2, 8945/3.0=2...(5) Peak 1497 from cnoeabs.peaks (1.16, 3.15, 60.30 ppm; 4.91 A): 2 out of 10 assignments used, quality = 0.99: * HD3 LYS 52 + HA LYS 52 OK 98 100 - 98 - 5.1=88, 1561/3.0=17...(25) HB2 LYS 98 + HA LYS 52 OK 54 99 - 55 - 2701/3.0=7, 6650/3.0=6...(23) QD1 LEU 36 - HA LYS 52 OK 39 99 - 40 - 1535/3.8=5, 6650/3.0=4...(16) HG3 ARG 66 - HA LYS 52 OK 35 84 - 42 - 3.8/9420=6, 1535/3.8=4...(15) HB VAL 14 - HA LYS 52 OK 34 68 - 51 - 2.1/1495=6, 2.1/1492=5...(19) HB2 LEU 12 - HA LYS 52 OK 29 88 - 33 - 8768/3.0=6, 1524/3.0=3...(12) HG3 LYS 13 - HA LYS 52 OK 27 99 - 28 - 6650/3.0=3, 1512/3.0=3...(11) HG2 LYS 13 - HA LYS 52 OK 27 99 - 28 - 6650/3.0=3, 1512/3.0=3...(11) HG2 LYS 88 - HA LYS 52 OK 13 59 - 22 - 3.0/1493=2, 6650/3.0=2...(12) QG2 THR 5 - HA LYS 52 lone 3 87 - 3 - Peak 1500 from cnoeabs.peaks (8.38, 3.15, 60.30 ppm; 4.47 A): 2 out of 7 assignments used, quality = 1.00: * H ASP 53 + HA LYS 52 OK 100 100 - 100 - 3.6=100 H ALA 73 + HA LYS 52 OK 50 100 - 50 - 9902/8330=9, 1527/3.0=7...(12) H TRP 48 - HA LYS 52 OK 36 79 - 46 - ~9424=8, 6653/3.0=6...(15) H ASP 18 - HA LYS 52 OK 32 96 - 34 - 6660/3.0=7, 6661=6...(10) H ILE 77 - HA LYS 52 OK 21 61 - 35 - 5.0/8508=8, 4.7/1501=4...(14) H VAL 103 - HA LYS 52 OK 17 99 - 17 - 6653/3.0=3, 1527/3.0=2...(8) H GLU 110 - HA LYS 52 OK 12 79 - 15 - 6653/3.0=2, 9902/8330=2...(7) Peak 1501 from cnoeabs.peaks (8.44, 3.15, 60.30 ppm; 4.45 A): 5 out of 7 assignments used, quality = 0.78: * H LEU 55 + HA LYS 52 OK 46 100 - 46 - 6674/3.6=11, 6693=9...(9) H TRP 48 + HA LYS 52 OK 25 79 - 32 - ~9424=8, 3.6/8308=5...(9) H ASN 78 + HA LYS 52 OK 22 99 - 23 - 6674/3.6=6, 6693=5...(5) H ALA 22 + HA LYS 52 OK 19 97 - 20 - 4.3/8117=5, 4.3/8869=3...(7) H THR 74 + HA LYS 52 OK 13 75 - 18 - 6674/3.6=5, 4.6/1500=4...(6) H ASP 82 - HA LYS 52 lone 8 94 - 8 - 3.0/10381=2, 6674/3.6=2 H HIS 7 - HA LYS 52 lone 8 75 - 10 - 4.7/1490=4, 6674/3.6=2, ~8675=1 Peak 1502 from cnoeabs.peaks (1.60, 3.15, 60.30 ppm; 5.50 A): 5 out of 18 assignments used, quality = 1.00: HB2 LEU 70 + HA LYS 52 OK 96 100 - 96 - 3.1/8330=48, ~8327=29...(21) * HB2 LEU 55 + HA LYS 52 OK 70 100 - 70 - 1.8/11008=15...(18) HG13 ILE 67 + HA LYS 52 OK 60 100 - 61 - 3.2/9746=8, ~8431=7...(21) HB2 ARG 66 + HA LYS 52 OK 52 96 - 54 - 3.0/9420=9, ~1516=7...(19) HB ILE 28 + HA LYS 52 OK 50 96 - 52 - 756/3.8=8, 755/5.1=5...(17) HG13 ILE 77 - HA LYS 52 OK 43 75 - 58 - 2.1/8508=18, ~10789=10...(15) HB ILE 11 - HA LYS 52 OK 33 82 - 40 - 8757/5.1=4, 3.2/1503=4...(18) HD3 LYS 31 - HA LYS 52 OK 27 92 - 30 - ~1574=3, 3.0/1493=2...(16) HD2 LYS 31 - HA LYS 52 OK 27 92 - 30 - ~1574=3, 3.0/1493=2...(16) HD2 LYS 58 - HA LYS 52 OK 22 95 - 23 - 5.0/9562=3, 1.8/1493=2...(8) HG LEU 36 - HA LYS 52 OK 19 61 - 31 - 2.1/1497=5, ~1524=4...(12) HB3 LYS 13 - HA LYS 52 OK 18 100 - 18 - 3.0/1497=3, 3.0/1497=3...(5) HB2 GLN 50 - HA LYS 52 OK 10 91 - 12 - 4.6/9426=6 HB2 ARG 44 - HA LYS 52 lone 4 95 - 5 - HB3 PRO 43 - HA LYS 52 lone 4 63 - 7 - 4.5/1167=2 QB ALA 62 - HA LYS 52 lone 4 81 - 5 - 8392/3.0=1 HG2 ARG 44 - HA LYS 52 lone 2 75 - 3 - HG3 ARG 44 - HA LYS 52 lone 2 71 - 3 - Peak 1503 from cnoeabs.peaks (0.77, 3.15, 60.30 ppm; 3.75 A): 3 out of 12 assignments used, quality = 0.96: HG2 LYS 52 + HA LYS 52 OK 87 87 - 100 - 3.8=100 QG2 VAL 69 + HA LYS 52 OK 47 99 - 47 - 8577/8330=12...(15) * HB3 LEU 55 + HA LYS 52 OK 45 100 - 45 - 3.1/9412=10, 4.0/1501=6...(17) QD1 ILE 23 - HA LYS 52 OK 34 96 - 36 - 8144/3.0=5, 8935/8330=4...(17) QD1 ILE 67 - HA LYS 52 OK 32 73 - 43 - 10468/8330=6, 8431/3.0=5...(18) QD1 ILE 11 - HA LYS 52 OK 30 100 - 30 - 8935/8330=6, 8144/3.0=4...(12) QG2 ILE 28 - HA LYS 52 OK 27 98 - 28 - 764/3.8=3, 8140/3.0=3...(15) QG2 ILE 23 - HA LYS 52 OK 21 70 - 30 - 8140/3.0=4, ~8139=3...(15) QD2 LEU 36 - HA LYS 52 OK 20 91 - 22 - 2.1/1497=2, 8247/3.8=2...(8) QD2 LEU 109 - HA LYS 52 OK 10 96 - 11 - ~3035=1 QG2 ILE 90 - HA LYS 52 lone 8 98 - 8 - QG1 VAL 29 - HA LYS 52 lone 3 95 - 3 - Peak 1504 from cnoeabs.peaks (3.46, 0.47, 31.50 ppm; 4.94 A): 3 out of 6 assignments used, quality = 0.97: HA LEU 51 + HB2 LYS 52 OK 75 97 - 77 - 3.6/6645=15, 1516/1.8=13...(21) HA ARG 66 + HB2 LYS 52 OK 71 100 - 71 - 1516/1.8=13, 9421/2.9=13...(24) * HA GLN 49 + HB2 LYS 52 OK 53 100 - 53 - 1516/1.8=10, 1354/4.0=8...(11) HA ALA 95 - HB2 LYS 52 OK 26 93 - 28 - 10123/3.4=4, 1516/1.8=4...(8) HB3 TRP 80 - HB2 LYS 52 OK 21 94 - 23 - 1516/1.8=3, 9421/2.9=3...(9) HB2 SER 38 - HB2 LYS 52 poor 9 71 - 13 - 6638/4.0=2, 6659/4.7=1...(6) Peak 1505 from cnoeabs.peaks (8.09, 0.47, 31.50 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 52 + HB2 LYS 52 OK 100 100 - 100 - 4.0=100 H ASN 87 - HB2 LYS 52 OK 40 100 - 40 - 1517/1.8=9, 1490/3.0=7...(8) H THR 8 - HB2 LYS 52 OK 36 91 - 39 - 1517/1.8=7, 1490/3.0=6...(9) H LEU 109 - HB2 LYS 52 OK 11 63 - 18 - 1517/1.8=2, 1528/2.9=2...(8) Peak 1506 from cnoeabs.peaks (3.15, 0.47, 31.50 ppm; 4.45 A): 1 out of 9 assignments used, quality = 1.00: * HA LYS 52 + HB2 LYS 52 OK 100 100 - 100 - 3.0=100 HB3 TRP 42 - HB2 LYS 52 OK 40 96 - 42 - 1518/1.8=5, 1529/2.9=5...(15) HB2 TRP 42 - HB2 LYS 52 OK 40 96 - 42 - 1518/1.8=5, 1529/2.9=5...(15) HB2 TRP 16 - HB2 LYS 52 OK 34 95 - 36 - 8832/2.9=5, ~8834=5...(13) HB3 PHE 99 - HB2 LYS 52 OK 26 70 - 38 - 2.7/10915=5, 1518/1.8=3...(16) HB3 ASP 46 - HB2 LYS 52 OK 20 97 - 20 - 1518/1.8=3, 1529/2.9=2...(9) HB2 HIS 59 - HB2 LYS 52 OK 12 82 - 15 - 1518/1.8=2, 1529/2.9=2...(6) HB3 HIS 59 - HB2 LYS 52 OK 12 79 - 14 - 1518/1.8=2, 1529/2.9=1...(7) HB3 ASN 85 - HB2 LYS 52 lone 4 70 - 6 - Peak 1507 from cnoeabs.peaks (0.47, 0.47, 31.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 52 + HB2 LYS 52 OK 100 100 - 100 Peak 1508 from cnoeabs.peaks (1.40, 0.47, 31.50 ppm; 4.05 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LYS 52 + HB2 LYS 52 OK 100 100 - 100 - 1.8=100 HG LEU 70 + HB2 LYS 52 OK 70 73 - 95 - 2.1/8332=28, ~8330=19...(35) HD3 LYS 84 - HB2 LYS 52 OK 38 87 - 44 - 1542/2.9=2, 1531/2.9=2...(20) HG13 ILE 11 - HB2 LYS 52 OK 36 82 - 44 - 2.1/8144=5, 10288/3.4=4...(23) HG LEU 17 - HB2 LYS 52 OK 33 98 - 33 - 2.1/10303=5, 11251=4...(16) HB2 LYS 88 - HB2 LYS 52 OK 30 100 - 30 - 1531/2.9=2, 6646/4.0=2...(15) HG3 LYS 84 - HB2 LYS 52 OK 29 92 - 32 - 6646/4.0=2, 1553/3.4=2...(15) QB ALA 47 - HB2 LYS 52 OK 27 73 - 37 - 8305/3.4=7, 5.0/9320=4...(14) HG3 LYS 31 - HB2 LYS 52 OK 26 85 - 30 - 3.9/1574=2, 3.9/1574=2...(14) HG2 LYS 31 - HB2 LYS 52 OK 25 81 - 31 - 3.9/1574=2, 3.9/1574=2...(14) HD3 LYS 58 - HB2 LYS 52 OK 18 70 - 26 - 10441/3.4=2, 9552/2.9=2...(6) QB ALA 64 - HB2 LYS 52 OK 14 92 - 15 - 8407/2.9=2, ~1995=2...(7) QB ALA 3 - HB2 LYS 52 lone 2 99 - 2 - Peak 1509 from cnoeabs.peaks (0.79, 0.47, 31.50 ppm; 4.93 A): 8 out of 11 assignments used, quality = 1.00: * HG2 LYS 52 + HB2 LYS 52 OK 100 100 - 100 - 2.9=100 QD1 ILE 67 + HB2 LYS 52 OK 82 99 - 82 - 10468/8332=12...(41) QG2 ILE 23 + HB2 LYS 52 OK 72 99 - 73 - 2.1/8139=10, 3.2/8142=8...(39) QG2 ILE 28 + HB2 LYS 52 OK 72 99 - 74 - ~756=6, 1543/2.9=6...(39) QG2 VAL 69 + HB2 LYS 52 OK 69 97 - 71 - 8577/8332=15, 11169=12...(25) HB3 LEU 55 + HB2 LYS 52 OK 67 87 - 77 - 3.1/10430=12...(36) QD2 LEU 36 + HB2 LYS 52 OK 53 100 - 53 - 2.1/1512=5, 8247/2.9=4...(24) QD1 ILE 11 + HB2 LYS 52 OK 47 82 - 57 - 8935/8332=5, ~8766=4...(29) QD1 ILE 23 - HB2 LYS 52 OK 42 59 - 71 - 2.1/8142=9, 3.2/8139=8...(36) QG2 ILE 90 - HB2 LYS 52 OK 23 98 - 23 - 11154/4.7=1, 1543/2.9=1...(7) QD2 LEU 109 - HB2 LYS 52 poor 8 59 - 14 - 4.7/1505=2, 2.1/8070=1 Peak 1510 from cnoeabs.peaks (0.94, 0.47, 31.50 ppm; 5.11 A): 6 out of 8 assignments used, quality = 1.00: * HG3 LYS 52 + HB2 LYS 52 OK 100 100 - 100 - 2.9=100 HB2 LEU 15 + HB2 LYS 52 OK 87 95 - 92 - 3.1/10430=12, 375/3.4=9...(44) HG13 ILE 28 + HB2 LYS 52 OK 74 97 - 76 - 1533/2.9=7, 1522/1.8=7...(36) QG1 VAL 14 + HB2 LYS 52 OK 74 99 - 74 - 1522/1.8=6, 2.1/349=6...(32) QG1 VAL 76 + HB2 LYS 52 OK 62 100 - 62 - 2.1/9951=7, 10929/2.9=7...(24) QG2 ILE 67 + HB2 LYS 52 OK 45 57 - 79 - ~8431=7, ~9757=7...(41) QG1 VAL 25 - HB2 LYS 52 OK 25 68 - 38 - 8948=3, 2.1/8943=3...(16) QG2 THR 74 - HB2 LYS 52 OK 24 90 - 26 - 3.2/9950=2, 10929/2.9=2...(9) Peak 1511 from cnoeabs.peaks (1.24, 0.47, 31.50 ppm; 4.81 A): 5 out of 9 assignments used, quality = 1.00: * HD2 LYS 52 + HB2 LYS 52 OK 100 100 - 100 - 3.4=100 HB3 LEU 15 + HB2 LYS 52 OK 83 93 - 90 - 3.1/10430=11, 382/2.9=10...(44) HG12 ILE 67 + HB2 LYS 52 OK 78 100 - 78 - ~8431=8, 1534/2.9=7...(42) HG13 ILE 23 + HB2 LYS 52 OK 65 96 - 68 - 8142=10, 3.0/8139=8...(31) HG12 ILE 28 + HB2 LYS 52 OK 59 84 - 70 - 772/2.9=7, ~8552=6...(35) HG2 LYS 84 - HB2 LYS 52 OK 23 61 - 37 - 2.9/1508=3, 1.8/1508=3...(18) HB2 LEU 83 - HB2 LYS 52 OK 22 100 - 22 - 4.2/9471=2, 6649/4.0=2...(9) HB ILE 61 - HB2 LYS 52 OK 20 79 - 25 - ~9616=3, ~8375=3...(11) HG2 LYS 58 - HB2 LYS 52 OK 18 63 - 29 - ~9552=2, ~10441=2...(10) Peak 1512 from cnoeabs.peaks (1.16, 0.47, 31.50 ppm; 4.53 A): 4 out of 10 assignments used, quality = 1.00: * HD3 LYS 52 + HB2 LYS 52 OK 100 100 - 100 - 3.4=100 HB2 LYS 98 + HB2 LYS 52 OK 64 99 - 65 - 2701=9, 1.8/2711=7...(29) QD1 LEU 36 + HB2 LYS 52 OK 50 99 - 50 - 1535/2.9=5, 1524/1.8=5...(26) HG3 ARG 66 + HB2 LYS 52 OK 46 84 - 56 - 3.8/1504=7, 1535/2.9=5...(28) HB VAL 14 - HB2 LYS 52 OK 43 68 - 63 - 2.1/1510=5, 350/2.9=4...(33) HB2 LEU 12 - HB2 LYS 52 OK 39 88 - 44 - 8768=7, 3.0/8070=3...(20) HG3 LYS 13 - HB2 LYS 52 OK 34 99 - 34 - 1524/1.8=3, 1546/2.9=3...(15) HG2 LYS 13 - HB2 LYS 52 OK 34 99 - 34 - 1524/1.8=3, 1546/2.9=3...(15) HG2 LYS 88 - HB2 LYS 52 OK 18 59 - 31 - ~10076=3, 3.0/1508=2...(17) QG2 THR 5 - HB2 LYS 52 lone 3 87 - 3 - Peak 1515 from cnoeabs.peaks (8.38, 0.47, 31.50 ppm; 5.01 A): 2 out of 7 assignments used, quality = 1.00: * H ASP 53 + HB2 LYS 52 OK 100 100 - 100 - 4.7=100 H ALA 73 + HB2 LYS 52 OK 74 100 - 74 - 2.9/8495=12, 1527/1.8=10...(19) H TRP 48 - HB2 LYS 52 OK 44 79 - 56 - 3.0/9320=10, 1527/1.8=6...(15) H ASP 18 - HB2 LYS 52 OK 43 96 - 45 - 1527/1.8=7, 6660/4.0=7...(13) H ILE 77 - HB2 LYS 52 OK 31 61 - 51 - 4.0/2442=5, 3.0/2422=5...(18) H VAL 103 - HB2 LYS 52 OK 26 99 - 26 - 1527/1.8=3, 1571/3.4=3...(10) H GLU 110 - HB2 LYS 52 OK 17 79 - 22 - 6653/4.0=2, 1527/1.8=2...(10) Peak 1516 from cnoeabs.peaks (3.46, 1.40, 31.50 ppm; 4.52 A): 3 out of 6 assignments used, quality = 0.94: HA LEU 51 + HB3 LYS 52 OK 66 97 - 68 - 3.6/6646=12, 1504/1.8=10...(20) HA ARG 66 + HB3 LYS 52 OK 65 100 - 65 - 9421/2.9=11, 1504/1.8=9...(24) * HA GLN 49 + HB3 LYS 52 OK 52 100 - 52 - 1356=8, 1354/4.0=7...(13) HA ALA 95 - HB3 LYS 52 OK 21 93 - 22 - 10123/3.4=4, 1504/1.8=3...(7) HB3 TRP 80 - HB3 LYS 52 OK 16 94 - 17 - 1504/1.8=3, 9421/2.9=3...(8) HB2 SER 38 - HB3 LYS 52 lone 7 71 - 10 - 6638/4.0=2, 1504/1.8=1...(5) Peak 1517 from cnoeabs.peaks (8.09, 1.40, 31.50 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 52 + HB3 LYS 52 OK 100 100 - 100 - 4.0=100 H ASN 87 - HB3 LYS 52 OK 37 100 - 37 - 1505/1.8=8, 1490/3.0=6...(9) H THR 8 - HB3 LYS 52 OK 32 91 - 36 - 1505/1.8=7, 1490/3.0=6...(9) H LEU 109 - HB3 LYS 52 poor 9 63 - 15 - 1505/1.8=2, 1528/2.9=2...(7) Peak 1518 from cnoeabs.peaks (3.15, 1.40, 31.50 ppm; 4.48 A): 1 out of 9 assignments used, quality = 1.00: * HA LYS 52 + HB3 LYS 52 OK 100 100 - 100 - 3.0=100 HB3 TRP 42 - HB3 LYS 52 OK 41 96 - 44 - 1506/1.8=5, 1529/2.9=5...(17) HB2 TRP 42 - HB3 LYS 52 OK 41 96 - 44 - 1506/1.8=5, 1529/2.9=5...(17) HB2 TRP 16 - HB3 LYS 52 OK 34 95 - 36 - 8832/2.9=6, ~8834=5...(13) HB3 PHE 99 - HB3 LYS 52 OK 25 70 - 36 - ~10915=4, 1506/1.8=4...(15) HB3 ASP 46 - HB3 LYS 52 OK 21 97 - 22 - 1506/1.8=3, 3.0/9274=3...(10) HB2 HIS 59 - HB3 LYS 52 OK 13 82 - 15 - 1506/1.8=2, 1529/2.9=2...(6) HB3 HIS 59 - HB3 LYS 52 OK 12 79 - 15 - 1506/1.8=2, 1529/2.9=1...(8) HB3 ASN 85 - HB3 LYS 52 lone 4 70 - 6 - Peak 1519 from cnoeabs.peaks (0.47, 1.40, 31.50 ppm; 4.00 A): 4 out of 6 assignments used, quality = 1.00: * HB2 LYS 52 + HB3 LYS 52 OK 100 100 - 100 - 1.8=100 QD2 LEU 51 + HB3 LYS 52 OK 65 100 - 65 - 1481/4.0=11...(20) QD2 LEU 15 + HB3 LYS 52 OK 49 73 - 67 - ~402=6, 406/2.9=6...(34) HG3 LYS 98 + HB3 LYS 52 OK 48 100 - 48 - 1530/2.9=4, 1541/2.9=4...(21) QG2 VAL 14 - HB3 LYS 52 OK 44 79 - 56 - 1530/2.9=4, 356/2.9=4...(30) HG12 ILE 77 - HB3 LYS 52 OK 42 82 - 51 - 2.1/10789=11, ~8508=6...(18) Peak 1520 from cnoeabs.peaks (1.40, 1.40, 31.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 52 + HB3 LYS 52 OK 100 100 - 100 Peak 1521 from cnoeabs.peaks (0.79, 1.40, 31.50 ppm; 5.63 A): 8 out of 11 assignments used, quality = 1.00: * HG2 LYS 52 + HB3 LYS 52 OK 100 100 - 100 - 2.9=100 QD1 ILE 67 + HB3 LYS 52 OK 88 99 - 89 - 10468/9411=13, 8431=10...(43) QG2 ILE 28 + HB3 LYS 52 OK 79 99 - 80 - ~756=7, 3.2/8552=7...(39) QG2 ILE 23 + HB3 LYS 52 OK 77 99 - 78 - ~8139=9, ~8142=7...(40) QG2 VAL 69 + HB3 LYS 52 OK 74 97 - 76 - 8577/9411=17...(24) HB3 LEU 55 + HB3 LYS 52 OK 73 87 - 84 - 3.1/10431=14...(38) QD2 LEU 36 + HB3 LYS 52 OK 61 100 - 61 - 2.1/1524=6, ~1535=5...(27) QD1 ILE 11 + HB3 LYS 52 OK 54 82 - 65 - ~8766=5, ~10288=5...(33) QD1 ILE 23 - HB3 LYS 52 OK 44 59 - 75 - ~8142=9, ~8139=7...(39) QG2 ILE 90 - HB3 LYS 52 OK 26 98 - 26 - 4.0/10823=2, 11154/4.7=2...(9) QD2 LEU 109 - HB3 LYS 52 poor 9 59 - 15 - 4.7/1517=2, ~8070=1...(4) Peak 1522 from cnoeabs.peaks (0.94, 1.40, 31.50 ppm; 4.82 A): 5 out of 8 assignments used, quality = 1.00: * HG3 LYS 52 + HB3 LYS 52 OK 100 100 - 100 - 2.9=100 HB2 LEU 15 + HB3 LYS 52 OK 85 95 - 89 - 3.1/10431=11, 378/1.8=9...(41) HG13 ILE 28 + HB3 LYS 52 OK 71 97 - 73 - 2.1/8552=7, 1533/2.9=7...(37) QG1 VAL 14 + HB3 LYS 52 OK 67 99 - 67 - 2.1/1519=6, 1533/2.9=6...(30) QG1 VAL 76 + HB3 LYS 52 OK 54 100 - 54 - 10929/2.9=7, 10930/3.4=6...(22) QG2 ILE 67 - HB3 LYS 52 OK 44 57 - 77 - 3.1/8431=9, 2.1/9757=7...(41) QG1 VAL 25 - HB3 LYS 52 OK 22 68 - 32 - 8948/1.8=3, 8154/4.7=3...(16) QG2 THR 74 - HB3 LYS 52 OK 19 90 - 21 - 10929/2.9=2, 10930/3.4=2...(10) Peak 1523 from cnoeabs.peaks (1.24, 1.40, 31.50 ppm; 4.79 A): 5 out of 9 assignments used, quality = 1.00: * HD2 LYS 52 + HB3 LYS 52 OK 100 100 - 100 - 3.4=100 HB3 LEU 15 + HB3 LYS 52 OK 81 93 - 88 - 3.1/10431=11, 382/2.9=10...(39) HG12 ILE 67 + HB3 LYS 52 OK 78 100 - 78 - 2.1/8431=10, 1534/2.9=7...(39) HG13 ILE 23 + HB3 LYS 52 OK 61 96 - 64 - 8142/1.8=9, ~8144=6...(30) HG12 ILE 28 + HB3 LYS 52 OK 60 84 - 72 - 2.1/8552=7, 772/2.9=7...(36) HB2 LEU 83 - HB3 LYS 52 OK 21 100 - 21 - 6649/4.0=2, 1511/1.8=2...(9) HB ILE 61 - HB3 LYS 52 OK 21 79 - 27 - 3.2/8375=3, ~9616=3...(11) HG2 LYS 84 - HB3 LYS 52 OK 20 61 - 33 - ~1508=2, 6649/4.0=2...(19) HG2 LYS 58 - HB3 LYS 52 OK 20 63 - 31 - ~9552=2, ~10441=2...(13) Peak 1524 from cnoeabs.peaks (1.16, 1.40, 31.50 ppm; 4.63 A): 4 out of 10 assignments used, quality = 1.00: * HD3 LYS 52 + HB3 LYS 52 OK 100 100 - 100 - 3.4=100 HB2 LYS 98 + HB3 LYS 52 OK 59 99 - 60 - 2701/1.8=8, ~2711=5...(26) QD1 LEU 36 + HB3 LYS 52 OK 52 99 - 52 - 1535/2.9=5, 1512/1.8=5...(28) HG3 ARG 66 + HB3 LYS 52 OK 50 84 - 60 - 3.8/1516=8, 4.6/9725=6...(29) HB VAL 14 - HB3 LYS 52 OK 43 68 - 63 - 2.1/1519=6, 2.1/1522=5...(32) HB2 LEU 12 - HB3 LYS 52 OK 37 88 - 42 - 8768/1.8=6, 1546/2.9=3...(20) HG3 LYS 13 - HB3 LYS 52 OK 32 99 - 32 - 1512/1.8=3, 1546/2.9=3...(13) HG2 LYS 13 - HB3 LYS 52 OK 32 99 - 32 - 1512/1.8=3, 1546/2.9=3...(13) HG2 LYS 88 - HB3 LYS 52 OK 22 59 - 36 - ~10076=3, 1.8/3437=3...(21) QG2 THR 5 - HB3 LYS 52 lone 3 87 - 3 - Peak 1527 from cnoeabs.peaks (8.38, 1.40, 31.50 ppm; 4.38 A): 2 out of 7 assignments used, quality = 0.97: * H ASP 53 + HB3 LYS 52 OK 92 100 - 92 - 4.7=83, 6660/4.0=15...(9) H ALA 73 + HB3 LYS 52 OK 58 100 - 59 - 9901/1.8=8, ~8495=7...(17) H ASP 18 - HB3 LYS 52 OK 40 96 - 42 - 6660/4.0=5, 6195=5...(15) H TRP 48 - HB3 LYS 52 OK 38 79 - 48 - ~9320=5, 9312=5...(18) H VAL 103 - HB3 LYS 52 OK 20 99 - 20 - 1515/1.8=2, 1571/3.4=2...(8) H ILE 77 - HB3 LYS 52 OK 19 61 - 31 - 5.0/10789=6, 7097/1.8=4...(12) H GLU 110 - HB3 LYS 52 OK 12 79 - 15 - 6653/4.0=2, 1515/1.8=2...(9) Peak 1528 from cnoeabs.peaks (8.09, 0.79, 23.91 ppm; 4.95 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 52 + HG2 LYS 52 OK 100 100 - 100 - 4.9=100 H ASN 87 + HG2 LYS 52 OK 47 100 - 47 - 1539/1.8=9, 1517/2.9=8...(8) H THR 8 - HG2 LYS 52 OK 42 91 - 47 - 1539/1.8=8, 1505/2.9=7...(9) H LEU 109 - HG2 LYS 52 OK 15 63 - 23 - 1539/1.8=3, 1550/2.9=3...(11) Peak 1529 from cnoeabs.peaks (3.15, 0.79, 23.91 ppm; 4.03 A): 1 out of 9 assignments used, quality = 1.00: * HA LYS 52 + HG2 LYS 52 OK 100 100 - 100 - 3.8=100 HB3 TRP 42 - HG2 LYS 52 OK 33 96 - 35 - 1540/1.8=5, 1562/2.9=4...(15) HB2 TRP 42 - HG2 LYS 52 OK 33 96 - 35 - 1540/1.8=5, 1562/2.9=4...(15) HB2 TRP 16 - HG2 LYS 52 OK 27 95 - 29 - 1540/1.8=5, ~8834=5...(11) HB3 PHE 99 - HG2 LYS 52 OK 21 70 - 30 - ~10917=3, 1540/1.8=3...(13) HB3 ASP 46 - HG2 LYS 52 OK 15 97 - 15 - 1540/1.8=2, 1518/2.9=2...(8) HB2 HIS 59 - HG2 LYS 52 OK 11 82 - 13 - 1540/1.8=2, 1562/2.9=1...(6) HB3 HIS 59 - HG2 LYS 52 poor 10 79 - 12 - 1540/1.8=1, 1562/2.9=1...(6) HB3 ASN 85 - HG2 LYS 52 lone 3 70 - 4 - Peak 1530 from cnoeabs.peaks (0.47, 0.79, 23.91 ppm; 3.31 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 52 + HG2 LYS 52 OK 100 100 - 100 - 2.9=100 QD2 LEU 51 + HG2 LYS 52 OK 54 100 - 54 - 9410/9413=8, 10911/1.8=7...(21) QD2 LEU 15 - HG2 LYS 52 OK 39 73 - 53 - 406/1.8=6, 3.1/1533=5...(32) QG2 VAL 14 - HG2 LYS 52 OK 36 79 - 46 - 356/1.8=4, 2.1/1533=4...(24) HG3 LYS 98 - HG2 LYS 52 OK 34 100 - 34 - 1541/1.8=4, 1563/2.9=3...(17) HG12 ILE 77 - HG2 LYS 52 OK 28 82 - 35 - 2.1/8512=5, ~9977=4...(14) Peak 1531 from cnoeabs.peaks (1.40, 0.79, 23.91 ppm; 4.12 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LYS 52 + HG2 LYS 52 OK 100 100 - 100 - 2.9=100 HG LEU 70 + HG2 LYS 52 OK 68 73 - 93 - 2.1/9413=30, ~9414=20...(30) HD3 LYS 84 - HG2 LYS 52 OK 40 87 - 46 - 3.0/1537=4, 1542/1.8=3...(22) HG13 ILE 11 - HG2 LYS 52 OK 38 82 - 47 - 10288/2.9=5, ~8766=4...(26) HB2 LYS 88 - HG2 LYS 52 OK 34 100 - 34 - 3.0/10076=4, 1542/1.8=3...(13) HG3 LYS 84 - HG2 LYS 52 OK 32 92 - 35 - 3.8/1537=3, 1542/1.8=3...(16) HG3 LYS 31 - HG2 LYS 52 OK 30 85 - 35 - 3.9/1536=3, 3.9/1536=3...(16) HG LEU 17 - HG2 LYS 52 OK 30 98 - 30 - 11251/2.9=3, ~10303=3...(16) HG2 LYS 31 - HG2 LYS 52 OK 28 81 - 35 - 3.9/1536=3, 3.9/1536=3...(15) QB ALA 47 - HG2 LYS 52 OK 26 73 - 35 - 8305/2.9=8, 10904/2.9=4...(12) HD3 LYS 58 - HG2 LYS 52 OK 23 70 - 33 - 9552=3, 10441/2.9=2...(10) QB ALA 64 - HG2 LYS 52 OK 20 92 - 22 - 8407=3, 2.1/8403=2...(8) QB ALA 3 - HG2 LYS 52 lone 2 99 - 2 - Peak 1532 from cnoeabs.peaks (0.79, 0.79, 23.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 52 + HG2 LYS 52 OK 100 100 - 100 Peak 1533 from cnoeabs.peaks (0.94, 0.79, 23.91 ppm; 2.97 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 52 + HG2 LYS 52 OK 100 100 - 100 - 1.8=100 HB2 LEU 15 + HG2 LYS 52 OK 50 95 - 53 - 3.1/10432=4, ~382=4...(31) HG13 ILE 28 - HG2 LYS 52 OK 43 97 - 44 - 778=6, 1.8/770=4...(23) QG1 VAL 14 - HG2 LYS 52 OK 36 99 - 36 - 2.1/1530=3, 1566/2.9=3...(20) QG1 VAL 76 - HG2 LYS 52 OK 31 100 - 32 - 10929=7, 10930/2.9=3...(12) QG2 ILE 67 - HG2 LYS 52 OK 25 57 - 43 - 2114=4, 2.1/2106=4...(22) QG1 VAL 25 - HG2 LYS 52 OK 11 68 - 16 - 8154/3.8=1, 2.1/10320=1 QG2 THR 74 - HG2 LYS 52 poor 9 90 - 11 - 10929=2 Peak 1534 from cnoeabs.peaks (1.24, 0.79, 23.91 ppm; 3.83 A): 5 out of 9 assignments used, quality = 1.00: * HD2 LYS 52 + HG2 LYS 52 OK 100 100 - 100 - 2.9=100 HB3 LEU 15 + HG2 LYS 52 OK 69 93 - 75 - 382/1.8=9, 1.8/1533=8...(39) HG12 ILE 67 + HG2 LYS 52 OK 66 100 - 67 - 2122=7, 2119/1.8=6...(32) HG12 ILE 28 + HG2 LYS 52 OK 50 84 - 59 - 772/1.8=7, 1.8/1533=7...(31) HG13 ILE 23 + HG2 LYS 52 OK 48 96 - 50 - 8142/2.9=5, 638=5...(26) HB ILE 61 - HG2 LYS 52 OK 17 79 - 22 - 2.1/9616=4, 3.2/8374=3...(8) HG2 LYS 84 - HG2 LYS 52 OK 17 61 - 27 - 3.8/1537=3, 1.8/1531=2...(14) HB2 LEU 83 - HG2 LYS 52 OK 16 100 - 16 - 3.1/10570=2, 3.1/10569=2...(5) HG2 LYS 58 - HG2 LYS 52 OK 15 63 - 23 - 3.0/9552=2, 3.9/9554=2...(8) Peak 1535 from cnoeabs.peaks (1.16, 0.79, 23.91 ppm; 3.40 A): 1 out of 10 assignments used, quality = 1.00: * HD3 LYS 52 + HG2 LYS 52 OK 100 100 - 100 - 2.9=100 QD1 LEU 36 - HG2 LYS 52 OK 39 99 - 40 - 1062=4, 1546/1.8=4...(19) HB2 LYS 98 - HG2 LYS 52 OK 36 99 - 37 - 1546/1.8=4, 2701/2.9=3...(18) HG3 ARG 66 - HG2 LYS 52 OK 35 84 - 42 - 3.8/9421=5, 1.8/11165=4...(20) HB VAL 14 - HG2 LYS 52 OK 30 68 - 44 - 2.1/1533=4, 2.1/1530=4...(24) HB2 LEU 12 - HG2 LYS 52 OK 23 88 - 26 - 8768/2.9=3, 1546/1.8=3...(10) HG3 LYS 13 - HG2 LYS 52 OK 21 99 - 21 - 1546/1.8=2, 1557/2.9=2...(8) HG2 LYS 13 - HG2 LYS 52 OK 21 99 - 21 - 1546/1.8=2, 1557/2.9=2...(8) HG2 LYS 88 - HG2 LYS 52 OK 12 59 - 20 - 1.8/10076=3, 3.0/1531=2...(5) QG2 THR 5 - HG2 LYS 52 lone 2 87 - 2 - Peak 1536 from cnoeabs.peaks (2.94, 0.79, 23.91 ppm; 5.49 A): 3 out of 11 assignments used, quality = 1.00: * HE2 LYS 52 + HG2 LYS 52 OK 100 100 - 100 - 3.8=100 HE3 LYS 31 + HG2 LYS 52 OK 71 100 - 71 - 1547/1.8=10, 1558/2.9=9...(28) HE2 LYS 31 + HG2 LYS 52 OK 71 100 - 71 - 1547/1.8=10, 1558/2.9=9...(28) HB2 ASN 71 - HG2 LYS 52 OK 29 100 - 29 - ~9854=5, 4.1/9852=5...(12) HB3 PHE 104 - HG2 LYS 52 OK 25 99 - 25 - ~11142=4, 1547/1.8=4...(10) HB2 PHE 104 - HG2 LYS 52 OK 25 98 - 25 - ~11142=4, 1547/1.8=4...(10) HB2 TRP 60 - HG2 LYS 52 OK 15 92 - 16 - 5.3/9599=3, 6.5/9607=2...(6) HB3 ASP 82 - HG2 LYS 52 lone 8 100 - 8 - 1547/1.8=1 HD2 ARG 44 - HG2 LYS 52 lone 5 88 - 5 - HD3 ARG 44 - HG2 LYS 52 lone 4 87 - 5 - HB3 HIS 111 - HG2 LYS 52 lone 2 100 - 2 - Peak 1537 from cnoeabs.peaks (2.80, 0.79, 23.91 ppm; 4.61 A): 4 out of 8 assignments used, quality = 1.00: * HE3 LYS 52 + HG2 LYS 52 OK 100 100 - 100 - 3.8=100 HB2 PHE 10 + HG2 LYS 52 OK 64 96 - 67 - 1548/1.8=8, 1559/2.9=7...(27) HD2 ARG 66 + HG2 LYS 52 OK 57 99 - 58 - 5.3/9421=7, 1548/1.8=6...(24) HE3 LYS 84 + HG2 LYS 52 OK 48 100 - 48 - 1548/1.8=6, 1570/2.9=5...(22) HB2 TRP 48 - HG2 LYS 52 OK 31 92 - 34 - ~9320=4, 1548/1.8=4...(13) HB3 ASN 108 - HG2 LYS 52 OK 19 85 - 22 - 1559/2.9=3, 1570/2.9=3...(11) HB2 ASN 108 - HG2 LYS 52 OK 18 84 - 22 - 1570/2.9=3, 1559/2.9=3...(11) HG2 GLN 81 - HG2 LYS 52 lone 4 85 - 5 - Peak 1538 from cnoeabs.peaks (8.38, 0.79, 23.91 ppm; 4.97 A): 2 out of 7 assignments used, quality = 1.00: * H ASP 53 + HG2 LYS 52 OK 100 100 - 100 - 4.8=100 H ALA 73 + HG2 LYS 52 OK 70 100 - 70 - 9902/9413=10, 1549/1.8=9...(18) H TRP 48 - HG2 LYS 52 OK 41 79 - 52 - 1560/2.9=6, 1571/2.9=6...(16) H ASP 18 - HG2 LYS 52 OK 38 96 - 39 - 1527/2.9=6, 6660/4.9=5...(11) H ILE 77 - HG2 LYS 52 OK 25 61 - 41 - 4.2/10929=6, 5.0/8512=4...(14) H VAL 103 - HG2 LYS 52 OK 22 99 - 22 - 1549/1.8=3, 1571/2.9=3...(8) H GLU 110 - HG2 LYS 52 OK 17 79 - 21 - 1549/1.8=2, 9902/9413=2...(10) Peak 1539 from cnoeabs.peaks (8.09, 0.94, 23.91 ppm; 4.99 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 52 + HG3 LYS 52 OK 100 100 - 100 - 4.9=100 H ASN 87 + HG3 LYS 52 OK 47 100 - 47 - 1528/1.8=9, 1517/2.9=8...(8) H THR 8 - HG3 LYS 52 OK 41 91 - 45 - 1528/1.8=8, 1505/2.9=7...(9) H LEU 109 - HG3 LYS 52 OK 14 63 - 22 - 1528/1.8=3, 1550/2.9=3...(10) Peak 1540 from cnoeabs.peaks (3.15, 0.94, 23.91 ppm; 4.04 A): 1 out of 9 assignments used, quality = 1.00: * HA LYS 52 + HG3 LYS 52 OK 100 100 - 100 - 3.8=100 HB2 TRP 16 - HG3 LYS 52 OK 35 95 - 37 - 1.8/8834=6, 8832=5...(14) HB2 TRP 42 - HG3 LYS 52 OK 34 96 - 35 - 1529/1.8=5, 1562/2.9=4...(15) HB3 TRP 42 - HG3 LYS 52 OK 34 96 - 35 - 1529/1.8=5, 1562/2.9=4...(15) HB3 PHE 99 - HG3 LYS 52 OK 22 70 - 32 - 2.7/10917=5, 1529/1.8=3...(14) HB3 ASP 46 - HG3 LYS 52 OK 15 97 - 15 - 1529/1.8=2, 1518/2.9=2...(8) HB2 HIS 59 - HG3 LYS 52 OK 11 82 - 12 - 1529/1.8=2, 1562/2.9=1...(6) HB3 HIS 59 - HG3 LYS 52 poor 10 79 - 12 - 1529/1.8=2, 1562/2.9=1...(6) HB3 ASN 85 - HG3 LYS 52 lone 3 70 - 4 - Peak 1541 from cnoeabs.peaks (0.47, 0.94, 23.91 ppm; 3.80 A): 4 out of 6 assignments used, quality = 1.00: * HB2 LYS 52 + HG3 LYS 52 OK 100 100 - 100 - 2.9=100 QD2 LEU 51 + HG3 LYS 52 OK 60 100 - 61 - 9410/9414=10, 10911=9...(20) QD2 LEU 15 + HG3 LYS 52 OK 50 73 - 68 - 2.1/398=9, 406=7...(36) QG2 VAL 14 + HG3 LYS 52 OK 45 79 - 58 - 2.1/350=6, 1530/1.8=5...(31) HG3 LYS 98 - HG3 LYS 52 OK 44 100 - 44 - 1530/1.8=5, 1563/2.9=4...(21) HG12 ILE 77 - HG3 LYS 52 OK 37 82 - 45 - 2.1/9977=8, ~10789=5...(16) Peak 1542 from cnoeabs.peaks (1.40, 0.94, 23.91 ppm; 4.21 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LYS 52 + HG3 LYS 52 OK 100 100 - 100 - 2.9=100 HG LEU 70 + HG3 LYS 52 OK 69 73 - 93 - 2.1/9414=29, ~9413=23...(30) HD3 LYS 84 - HG3 LYS 52 OK 40 87 - 46 - 3.0/1548=4, 1531/1.8=3...(25) HG13 ILE 11 - HG3 LYS 52 OK 38 82 - 46 - 10288/2.9=5, ~8766=4...(25) HB2 LYS 88 - HG3 LYS 52 OK 32 100 - 32 - 1531/1.8=3, ~10076=3...(13) HG3 LYS 84 - HG3 LYS 52 OK 32 92 - 35 - 3.8/1548=3, 1531/1.8=3...(16) HG LEU 17 - HG3 LYS 52 OK 31 98 - 32 - 11251/2.9=4, ~10303=3...(16) HG3 LYS 31 - HG3 LYS 52 OK 29 85 - 35 - 3.9/1547=5, 3.9/1547=5...(15) HG2 LYS 31 - HG3 LYS 52 OK 28 81 - 35 - 3.9/1547=5, 3.9/1547=5...(14) QB ALA 47 - HG3 LYS 52 OK 25 73 - 35 - 8305/2.9=8, 10904/2.9=5...(12) HD3 LYS 58 - HG3 LYS 52 OK 20 70 - 29 - 9552/1.8=3, 10441/2.9=2...(9) QB ALA 64 - HG3 LYS 52 OK 17 92 - 18 - 8407/1.8=3, ~9687=2...(7) QB ALA 3 - HG3 LYS 52 lone 2 99 - 2 - Peak 1543 from cnoeabs.peaks (0.79, 0.94, 23.91 ppm; 3.20 A): 3 out of 11 assignments used, quality = 1.00: * HG2 LYS 52 + HG3 LYS 52 OK 100 100 - 100 - 1.8=100 QD1 ILE 67 + HG3 LYS 52 OK 52 99 - 52 - 2136/2.9=5, 8431/2.9=5...(28) QG2 ILE 28 + HG3 LYS 52 OK 49 99 - 49 - 2.1/756=5, 764=5...(23) QG2 ILE 23 - HG3 LYS 52 OK 40 99 - 40 - 8140/2.9=4, 764=3...(19) QG2 VAL 69 - HG3 LYS 52 OK 37 97 - 38 - 11169/2.9=8, 8577/9414=6...(13) HB3 LEU 55 - HG3 LYS 52 OK 35 87 - 40 - 3.1/10433=6, ~10432=4...(15) QD2 LEU 36 - HG3 LYS 52 OK 30 100 - 30 - 2.1/1546=3, 8247=3...(12) QD1 ILE 11 - HG3 LYS 52 OK 24 82 - 30 - 8935/9414=2, ~8766=2...(14) QD1 ILE 23 - HG3 LYS 52 OK 22 59 - 37 - 8144/2.9=3, 2.1/1545=3...(20) QG2 ILE 90 - HG3 LYS 52 OK 11 98 - 11 - QD2 LEU 109 - HG3 LYS 52 lone 3 59 - 5 - Peak 1544 from cnoeabs.peaks (0.94, 0.94, 23.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 52 + HG3 LYS 52 OK 100 100 - 100 Peak 1545 from cnoeabs.peaks (1.24, 0.94, 23.91 ppm; 4.09 A): 5 out of 9 assignments used, quality = 1.00: * HD2 LYS 52 + HG3 LYS 52 OK 100 100 - 100 - 2.9=100 HB3 LEU 15 + HG3 LYS 52 OK 76 93 - 81 - 382=11, 3.1/10433=8...(40) HG12 ILE 67 + HG3 LYS 52 OK 66 100 - 66 - 1534/1.8=7, 2.1/1543=6...(34) HG12 ILE 28 + HG3 LYS 52 OK 55 84 - 66 - 3.0/756=7, 772=7...(34) HG13 ILE 23 + HG3 LYS 52 OK 49 96 - 51 - 8142/2.9=6, 1534/1.8=5...(28) HG2 LYS 84 - HG3 LYS 52 OK 17 61 - 28 - 3.8/1548=3, 2.9/1542=3...(14) HB ILE 61 - HG3 LYS 52 OK 17 79 - 21 - ~9616=3, ~8374=2...(11) HB2 LEU 83 - HG3 LYS 52 OK 16 100 - 16 - 1534/1.8=2, ~10570=1...(8) HG2 LYS 58 - HG3 LYS 52 OK 15 63 - 23 - ~9552=2, 1534/1.8=2...(7) Peak 1546 from cnoeabs.peaks (1.16, 0.94, 23.91 ppm; 3.61 A): 1 out of 10 assignments used, quality = 1.00: * HD3 LYS 52 + HG3 LYS 52 OK 100 100 - 100 - 2.9=100 HB2 LYS 98 - HG3 LYS 52 OK 39 99 - 39 - 1535/1.8=4, 2701/2.9=4...(19) QD1 LEU 36 - HG3 LYS 52 OK 36 99 - 36 - 1535/1.8=5, 1557/2.9=3...(16) HG3 ARG 66 - HG3 LYS 52 OK 33 84 - 40 - 1535/1.8=4, 1557/2.9=3...(20) HB VAL 14 - HG3 LYS 52 OK 33 68 - 49 - 2.1/356=6, 350=5...(27) HB2 LEU 12 - HG3 LYS 52 OK 25 88 - 28 - 8768/2.9=3, 3.1/8074=3...(10) HG3 LYS 13 - HG3 LYS 52 OK 23 99 - 23 - 1535/1.8=3, 1557/2.9=2...(12) HG2 LYS 13 - HG3 LYS 52 OK 23 99 - 23 - 1535/1.8=3, 1557/2.9=2...(12) HG2 LYS 88 - HG3 LYS 52 OK 12 59 - 21 - ~10076=3, 3.0/1542=2...(6) QG2 THR 5 - HG3 LYS 52 lone 2 87 - 2 - Peak 1547 from cnoeabs.peaks (2.94, 0.94, 23.91 ppm; 4.59 A): 3 out of 11 assignments used, quality = 1.00: * HE2 LYS 52 + HG3 LYS 52 OK 100 100 - 100 - 3.8=100 HE3 LYS 31 + HG3 LYS 52 OK 60 100 - 60 - 1558/2.9=8, 1569/2.9=8...(23) HE2 LYS 31 + HG3 LYS 52 OK 60 100 - 60 - 1558/2.9=8, 1569/2.9=8...(23) HB3 PHE 104 - HG3 LYS 52 OK 23 99 - 23 - 2.5/11142=3, 1558/2.9=2...(12) HB2 PHE 104 - HG3 LYS 52 OK 23 98 - 23 - 2.5/11142=3, 3.0/10244=2...(11) HB2 ASN 71 - HG3 LYS 52 OK 17 100 - 17 - 3.0/9854=5, 1558/2.9=2...(7) HB3 ASP 82 - HG3 LYS 52 lone 7 100 - 7 - HB2 TRP 60 - HG3 LYS 52 lone 6 92 - 7 - 1569/2.9=1, 1536/1.8=1 HD2 ARG 44 - HG3 LYS 52 lone 3 88 - 3 - HD3 ARG 44 - HG3 LYS 52 lone 3 87 - 3 - HB3 HIS 111 - HG3 LYS 52 lone 2 100 - 2 - Peak 1548 from cnoeabs.peaks (2.80, 0.94, 23.91 ppm; 4.51 A): 4 out of 8 assignments used, quality = 1.00: * HE3 LYS 52 + HG3 LYS 52 OK 100 100 - 100 - 3.8=100 HB2 PHE 10 + HG3 LYS 52 OK 61 96 - 64 - 1559/2.9=7, 1537/1.8=7...(27) HD2 ARG 66 + HG3 LYS 52 OK 49 99 - 50 - 1537/1.8=6, 1570/2.9=5...(23) HE3 LYS 84 + HG3 LYS 52 OK 47 100 - 47 - 1537/1.8=5, 1570/2.9=5...(23) HB2 TRP 48 - HG3 LYS 52 OK 29 92 - 31 - ~9320=4, ~9318=3...(12) HB3 ASN 108 - HG3 LYS 52 OK 18 85 - 21 - 1559/2.9=3, 1570/2.9=3...(11) HB2 ASN 108 - HG3 LYS 52 OK 17 84 - 21 - 1570/2.9=3, 1559/2.9=3...(11) HG2 GLN 81 - HG3 LYS 52 lone 3 85 - 4 - Peak 1549 from cnoeabs.peaks (8.38, 0.94, 23.91 ppm; 4.86 A): 2 out of 7 assignments used, quality = 1.00: * H ASP 53 + HG3 LYS 52 OK 100 100 - 100 - 4.8=100 H ALA 73 + HG3 LYS 52 OK 69 100 - 69 - 1538/1.8=9, 9902/9414=8...(18) H TRP 48 - HG3 LYS 52 OK 39 79 - 50 - 1560/2.9=6, 1571/2.9=6...(16) H ASP 18 - HG3 LYS 52 OK 37 96 - 39 - 1527/2.9=5, 6665=5...(11) H ILE 77 - HG3 LYS 52 OK 28 61 - 45 - 5.0/9977=6, 3.0/9983=5...(16) H VAL 103 - HG3 LYS 52 OK 24 99 - 24 - 1571/2.9=3, 4.3/10710=3...(9) H GLU 110 - HG3 LYS 52 OK 15 79 - 18 - 1538/1.8=2, 1571/2.9=2...(9) Peak 1550 from cnoeabs.peaks (8.09, 1.24, 30.05 ppm; 4.60 A): 3 out of 4 assignments used, quality = 0.95: * H LYS 52 + HD2 LYS 52 OK 89 100 - 89 - 6.0=45, 1561/1.8=18...(18) H ASN 87 + HD2 LYS 52 OK 38 100 - 38 - 1561/1.8=8, 1517/3.4=7...(7) H THR 8 + HD2 LYS 52 OK 33 91 - 36 - 1561/1.8=7, 1528/2.9=6...(8) H LEU 109 - HD2 LYS 52 OK 12 63 - 19 - 1561/1.8=3, 1528/2.9=2...(9) Peak 1551 from cnoeabs.peaks (3.15, 1.24, 30.05 ppm; 4.72 A): 1 out of 9 assignments used, quality = 0.96: * HA LYS 52 + HD2 LYS 52 OK 96 100 - 96 - 5.1=78, 3.0/1550=17...(26) HB3 TRP 42 - HD2 LYS 52 OK 42 96 - 44 - 1562/1.8=6, 1529/2.9=5...(16) HB2 TRP 42 - HD2 LYS 52 OK 42 96 - 44 - 1562/1.8=6, 1529/2.9=5...(16) HB2 TRP 16 - HD2 LYS 52 OK 35 95 - 37 - 8832/2.9=6, ~8834=5...(11) HB3 PHE 99 - HD2 LYS 52 OK 32 70 - 46 - 2.7/9428=6, ~9433=5...(17) HB3 ASP 46 - HD2 LYS 52 OK 21 97 - 22 - 4.6/9427=4, 1562/1.8=3...(10) HB2 HIS 59 - HD2 LYS 52 OK 14 82 - 16 - 1562/1.8=2, 1529/2.9=2...(8) HB3 HIS 59 - HD2 LYS 52 OK 13 79 - 16 - 1562/1.8=2, 1529/2.9=2...(8) HB3 ASN 85 - HD2 LYS 52 lone 4 70 - 5 - Peak 1552 from cnoeabs.peaks (0.47, 1.24, 30.05 ppm; 3.96 A): 5 out of 6 assignments used, quality = 1.00: * HB2 LYS 52 + HD2 LYS 52 OK 100 100 - 100 - 3.4=100 QD2 LEU 51 + HD2 LYS 52 OK 58 100 - 58 - 9410/9415=10...(20) QD2 LEU 15 + HD2 LYS 52 OK 52 73 - 70 - 2.1/399=7, 407=7...(38) QG2 VAL 14 + HD2 LYS 52 OK 47 79 - 59 - 2.1/1555=5, 1563/1.8=5...(34) HG3 LYS 98 + HD2 LYS 52 OK 46 100 - 45 - 1563/1.8=6, 1530/2.9=4...(22) HG12 ILE 77 - HD2 LYS 52 OK 33 82 - 40 - ~10789=4, ~9977=4...(17) Peak 1553 from cnoeabs.peaks (1.40, 1.24, 30.05 ppm; 3.90 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LYS 52 + HD2 LYS 52 OK 100 100 - 100 - 3.4=100 HG LEU 70 + HD2 LYS 52 OK 67 73 - 91 - 2.1/9415=22, ~9416=16...(33) HD3 LYS 84 - HD2 LYS 52 OK 41 87 - 47 - 3.0/1559=4, 1564/1.8=3...(19) HG13 ILE 11 - HD2 LYS 52 OK 36 82 - 44 - 10288=6, 1.8/8766=6...(15) HG3 LYS 84 - HD2 LYS 52 OK 35 92 - 38 - 3.8/1559=3, 1564/1.8=3...(17) HG3 LYS 31 - HD2 LYS 52 OK 34 85 - 40 - 3.9/1558=5, 3.9/1558=5...(16) HG2 LYS 31 - HD2 LYS 52 OK 33 81 - 41 - 3.9/1558=5, 3.9/1558=5...(15) HB2 LYS 88 - HD2 LYS 52 OK 31 100 - 31 - 1564/1.8=2, 1.8/11293=2...(9) HG LEU 17 - HD2 LYS 52 OK 28 98 - 28 - 11251/3.4=3, 1564/1.8=2...(12) QB ALA 47 - HD2 LYS 52 OK 28 73 - 38 - 8305=10, 10904/3.4=4...(11) HD3 LYS 58 - HD2 LYS 52 OK 20 70 - 29 - 10441/1.8=3, 9552/2.9=2...(6) QB ALA 64 - HD2 LYS 52 OK 19 92 - 20 - 2.1/9687=3, 8407/2.9=2...(6) QB ALA 3 - HD2 LYS 52 lone 2 99 - 2 - Peak 1554 from cnoeabs.peaks (0.79, 1.24, 30.05 ppm; 3.72 A): 6 out of 11 assignments used, quality = 1.00: * HG2 LYS 52 + HD2 LYS 52 OK 100 100 - 100 - 2.9=100 QD1 ILE 67 + HD2 LYS 52 OK 69 99 - 69 - 8428/1.8=8, 2136=8...(34) QG2 ILE 28 + HD2 LYS 52 OK 56 99 - 57 - 2.1/755=5, 3.2/779=4...(32) QG2 ILE 23 + HD2 LYS 52 OK 51 99 - 51 - 8140/3.4=5, 2.1/616=4...(27) QG2 VAL 69 + HD2 LYS 52 OK 49 97 - 51 - 11169/3.4=8, 8577/9415=8...(15) HB3 LEU 55 + HD2 LYS 52 OK 47 87 - 54 - 3.1/10434=8, ~8333=6...(24) QD2 LEU 36 - HD2 LYS 52 OK 38 100 - 38 - 2.1/1557=4, 1055/1.8=4...(16) QD1 ILE 11 - HD2 LYS 52 OK 35 82 - 42 - 2.1/10288=6, 2.1/8766=5...(15) QD1 ILE 23 - HD2 LYS 52 OK 29 59 - 49 - 3.2/616=3, 2.1/632=3...(28) QG2 ILE 90 - HD2 LYS 52 OK 13 98 - 14 - QD2 LEU 109 - HD2 LYS 52 lone 4 59 - 7 - 4.7/1550=1 Peak 1555 from cnoeabs.peaks (0.94, 1.24, 30.05 ppm; 3.48 A): 4 out of 8 assignments used, quality = 1.00: * HG3 LYS 52 + HD2 LYS 52 OK 100 100 - 100 - 2.9=100 HB2 LEU 15 + HD2 LYS 52 OK 66 95 - 69 - 375=7, 1566/1.8=6...(44) HG13 ILE 28 + HD2 LYS 52 OK 52 97 - 54 - 779=6, 1566/1.8=5...(26) QG1 VAL 14 + HD2 LYS 52 OK 46 99 - 46 - 1566/1.8=5, 2.1/1552=4...(24) QG1 VAL 76 - HD2 LYS 52 OK 33 100 - 33 - 10930/1.8=6, 10929/2.9=5...(14) QG2 ILE 67 - HD2 LYS 52 OK 33 57 - 57 - 2.1/2104=6, 3.1/2136=6...(31) QG1 VAL 25 - HD2 LYS 52 OK 14 68 - 21 - 8154/3.0=2, 1566/1.8=2...(6) QG2 THR 74 - HD2 LYS 52 OK 10 90 - 12 - 10930/1.8=2, 10929/2.9=1 Peak 1556 from cnoeabs.peaks (1.24, 1.24, 30.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 52 + HD2 LYS 52 OK 100 100 - 100 Peak 1557 from cnoeabs.peaks (1.16, 1.24, 30.05 ppm; 2.69 A): 1 out of 10 assignments used, quality = 1.00: * HD3 LYS 52 + HD2 LYS 52 OK 100 100 - 100 - 1.8=100 HB2 LYS 98 - HD2 LYS 52 OK 22 99 - 22 - 1535/2.9=2, 1546/2.9=2...(8) HG3 ARG 66 - HD2 LYS 52 OK 22 84 - 26 - 3.8/9422=2, 2.8/1559=2...(10) QD1 LEU 36 - HD2 LYS 52 OK 21 99 - 21 - 1535/2.9=2, 1546/2.9=2...(6) HB VAL 14 - HD2 LYS 52 OK 19 68 - 28 - 2.1/1555=3, 2.1/1552=2...(9) HB2 LEU 12 - HD2 LYS 52 OK 11 88 - 13 - 8768/3.4=1, 1535/2.9=1 HG3 LYS 13 - HD2 LYS 52 OK 11 99 - 11 - 1535/2.9=1, 1546/2.9=1 HG2 LYS 13 - HD2 LYS 52 OK 11 99 - 11 - 1535/2.9=1, 1546/2.9=1 HG2 LYS 88 - HD2 LYS 52 poor 7 59 - 12 - QG2 THR 5 - HD2 LYS 52 lone 1 87 - 1 - Peak 1558 from cnoeabs.peaks (2.94, 1.24, 30.05 ppm; 3.43 A): 3 out of 11 assignments used, quality = 1.00: * HE2 LYS 52 + HD2 LYS 52 OK 100 100 - 100 - 3.0=100 HE3 LYS 31 + HD2 LYS 52 OK 46 100 - 47 - 1569/1.8=7, 1578=5...(22) HE2 LYS 31 + HD2 LYS 52 OK 46 100 - 47 - 1569/1.8=7, 1578=5...(22) HB3 PHE 104 - HD2 LYS 52 OK 15 99 - 15 - 1569/1.8=2, 1547/2.9=1...(5) HB2 PHE 104 - HD2 LYS 52 OK 14 98 - 15 - 1569/1.8=2, 1547/2.9=1...(5) HB2 ASN 71 - HD2 LYS 52 OK 13 100 - 13 - 1569/1.8=2, ~9854=1 HB2 TRP 60 - HD2 LYS 52 lone 6 92 - 6 - 1569/1.8=1 HB3 ASP 82 - HD2 LYS 52 lone 4 100 - 4 - HD2 ARG 44 - HD2 LYS 52 lone 2 88 - 2 - HD3 ARG 44 - HD2 LYS 52 lone 2 87 - 2 - HB3 HIS 111 - HD2 LYS 52 lone 1 100 - 1 - Peak 1559 from cnoeabs.peaks (2.80, 1.24, 30.05 ppm; 3.65 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 52 + HD2 LYS 52 OK 100 100 - 100 - 3.0=100 HB2 PHE 10 + HD2 LYS 52 OK 55 96 - 58 - 1570/1.8=6, 2.5/9429=5...(33) HD2 ARG 66 - HD2 LYS 52 OK 42 99 - 43 - 1570/1.8=5, 2.8/1557=4...(21) HE3 LYS 84 - HD2 LYS 52 OK 40 100 - 40 - 1570/1.8=5, 1548/2.9=3...(15) HB2 TRP 48 - HD2 LYS 52 OK 27 92 - 29 - 6.4/10819=4, 1570/1.8=3...(15) HB3 ASN 108 - HD2 LYS 52 OK 20 85 - 23 - 3.5/9430=3, 1570/1.8=2...(12) HB2 ASN 108 - HD2 LYS 52 OK 20 84 - 23 - 3.5/9430=3, 1570/1.8=2...(12) HG2 GLN 81 - HD2 LYS 52 lone 3 85 - 4 - Peak 1560 from cnoeabs.peaks (8.38, 1.24, 30.05 ppm; 4.86 A): 4 out of 7 assignments used, quality = 0.95: H ALA 73 + HD2 LYS 52 OK 61 100 - 62 - 1571/1.8=10, 9902/9415=8...(19) * H ASP 53 + HD2 LYS 52 OK 60 100 - 60 - 4.7/1550=13, 1527/3.4=11...(10) H TRP 48 + HD2 LYS 52 OK 47 79 - 60 - 3.6/8305=11, 1571/1.8=7...(21) H ASP 18 + HD2 LYS 52 OK 34 96 - 36 - 1571/1.8=6, 1527/3.4=5...(12) H VAL 103 - HD2 LYS 52 OK 19 99 - 19 - 1571/1.8=4, 1549/2.9=3...(7) H ILE 77 - HD2 LYS 52 OK 17 61 - 28 - 7093/2.9=3, 7097/3.4=3...(11) H GLU 110 - HD2 LYS 52 OK 13 79 - 16 - 1571/1.8=2, 4.7/1550=2...(9) Peak 1561 from cnoeabs.peaks (8.09, 1.16, 30.05 ppm; 4.90 A): 2 out of 4 assignments used, quality = 0.95: * H LYS 52 + HD3 LYS 52 OK 92 100 - 92 - 6.0=54, 1550/1.8=22...(17) H ASN 87 + HD3 LYS 52 OK 42 100 - 43 - 1550/1.8=10, 1528/2.9=8...(7) H THR 8 - HD3 LYS 52 OK 36 91 - 40 - 1550/1.8=8, 1528/2.9=7...(8) H LEU 109 - HD3 LYS 52 OK 14 63 - 21 - 1550/1.8=3, 1528/2.9=2...(9) Peak 1562 from cnoeabs.peaks (3.15, 1.16, 30.05 ppm; 4.39 A): 3 out of 9 assignments used, quality = 0.96: * HA LYS 52 + HD3 LYS 52 OK 91 100 - 91 - 5.1=63, 3.0/1561=14...(25) HB3 TRP 42 + HD3 LYS 52 OK 37 96 - 39 - 1551/1.8=5, 1529/2.9=5...(15) HB2 TRP 42 + HD3 LYS 52 OK 37 96 - 39 - 1551/1.8=5, 1529/2.9=5...(15) HB2 TRP 16 - HD3 LYS 52 OK 30 95 - 32 - 8832/2.9=5, ~8834=5...(11) HB3 PHE 99 - HD3 LYS 52 OK 27 70 - 39 - 2.7/9433=6, 1551/1.8=4...(15) HB3 ASP 46 - HD3 LYS 52 OK 17 97 - 18 - 4.6/9432=3, 1551/1.8=2...(7) HB2 HIS 59 - HD3 LYS 52 OK 12 82 - 14 - 1551/1.8=2, 1529/2.9=2...(6) HB3 HIS 59 - HD3 LYS 52 OK 11 79 - 14 - 1551/1.8=2, 1529/2.9=1...(7) HB3 ASN 85 - HD3 LYS 52 lone 3 70 - 4 - Peak 1563 from cnoeabs.peaks (0.47, 1.16, 30.05 ppm; 4.00 A): 4 out of 6 assignments used, quality = 1.00: * HB2 LYS 52 + HD3 LYS 52 OK 100 100 - 100 - 3.4=100 QD2 LEU 51 + HD3 LYS 52 OK 58 100 - 58 - 9410/9416=10...(21) QD2 LEU 15 + HD3 LYS 52 OK 51 73 - 69 - 3.1/1567=6, 3.1/1566=6...(38) HG3 LYS 98 + HD3 LYS 52 OK 50 100 - 50 - 1552/1.8=5, 1530/2.9=4...(25) QG2 VAL 14 - HD3 LYS 52 OK 45 79 - 57 - 2.1/11219=6, 1552/1.8=5...(32) HG12 ILE 77 - HD3 LYS 52 OK 33 82 - 40 - ~10789=4, ~9977=4...(17) Peak 1564 from cnoeabs.peaks (1.40, 1.16, 30.05 ppm; 4.01 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LYS 52 + HD3 LYS 52 OK 100 100 - 100 - 3.4=100 HG LEU 70 + HD3 LYS 52 OK 68 73 - 92 - 2.1/9416=22, 2.1/8333=22...(36) HD3 LYS 84 - HD3 LYS 52 OK 42 87 - 48 - 3.0/1570=4, 1553/1.8=3...(22) HG13 ILE 11 - HD3 LYS 52 OK 37 82 - 45 - 10288/1.8=6, ~8766=5...(17) HG3 LYS 84 - HD3 LYS 52 OK 36 92 - 39 - 3.8/1570=4, 1553/1.8=3...(18) HG3 LYS 31 - HD3 LYS 52 OK 35 85 - 41 - 3.9/1569=5, 3.9/1569=5...(16) HG2 LYS 31 - HD3 LYS 52 OK 34 81 - 42 - 3.9/1569=5, 3.9/1569=5...(15) HB2 LYS 88 - HD3 LYS 52 OK 33 100 - 32 - 1553/1.8=3, 1531/2.9=2...(12) HG LEU 17 - HD3 LYS 52 OK 27 98 - 27 - 11251/3.4=3, 1553/1.8=2...(12) QB ALA 47 - HD3 LYS 52 OK 26 73 - 36 - 8305/1.8=9, 10904/3.4=4...(10) HD3 LYS 58 - HD3 LYS 52 OK 22 70 - 32 - 10441=3, 3.0/9556=3...(8) QB ALA 64 - HD3 LYS 52 OK 16 92 - 17 - ~9687=2, 8407/2.9=2...(6) QB ALA 3 - HD3 LYS 52 lone 2 99 - 2 - Peak 1565 from cnoeabs.peaks (0.79, 1.16, 30.05 ppm; 3.80 A): 6 out of 11 assignments used, quality = 1.00: * HG2 LYS 52 + HD3 LYS 52 OK 100 100 - 100 - 2.9=100 QD1 ILE 67 + HD3 LYS 52 OK 67 99 - 68 - 2136/1.8=8, 8428=8...(34) QG2 ILE 28 + HD3 LYS 52 OK 55 99 - 56 - 1554/1.8=4, 3.2/1566=4...(31) QG2 VAL 69 + HD3 LYS 52 OK 53 97 - 54 - 10473=9, 11169/3.4=9...(17) HB3 LEU 55 + HD3 LYS 52 OK 48 87 - 55 - 3.1/8333=10, ~10434=5...(26) QG2 ILE 23 + HD3 LYS 52 OK 48 99 - 48 - 8140/3.4=5, 1554/1.8=4...(26) QD2 LEU 36 - HD3 LYS 52 OK 43 100 - 43 - 1055=4, 8247/2.9=3...(20) QD1 ILE 11 - HD3 LYS 52 OK 35 82 - 42 - ~10288=4, ~8766=4...(18) QD1 ILE 23 - HD3 LYS 52 OK 27 59 - 46 - 2.1/1567=4, 8144/3.4=3...(25) QG2 ILE 90 - HD3 LYS 52 OK 12 98 - 13 - 1554/1.8=1 QD2 LEU 109 - HD3 LYS 52 lone 4 59 - 7 - 4.7/1561=1 Peak 1566 from cnoeabs.peaks (0.94, 1.16, 30.05 ppm; 3.58 A): 4 out of 8 assignments used, quality = 1.00: * HG3 LYS 52 + HD3 LYS 52 OK 100 100 - 100 - 2.9=100 HB2 LEU 15 + HD3 LYS 52 OK 66 95 - 70 - 1.8/1567=7, 1555/1.8=7...(45) HG13 ILE 28 + HD3 LYS 52 OK 52 97 - 53 - 779/1.8=6, 1.8/1567=5...(27) QG1 VAL 14 + HD3 LYS 52 OK 48 99 - 49 - 11219=6, 1555/1.8=5...(25) QG1 VAL 76 - HD3 LYS 52 OK 37 100 - 37 - 10930=7, 10929/2.9=5...(17) QG2 ILE 67 - HD3 LYS 52 OK 30 57 - 53 - 2112/1.8=5, 3.2/1567=4...(29) QG1 VAL 25 - HD3 LYS 52 OK 16 68 - 24 - 8154/3.0=2, 8946=2...(7) QG2 THR 74 - HD3 LYS 52 OK 11 90 - 13 - 10930=2, 10929/2.9=1, 1555/1.8=1 Peak 1567 from cnoeabs.peaks (1.24, 1.16, 30.05 ppm; 2.69 A): 1 out of 9 assignments used, quality = 1.00: * HD2 LYS 52 + HD3 LYS 52 OK 100 100 - 100 - 1.8=100 HB3 LEU 15 - HD3 LYS 52 OK 41 93 - 44 - 1.8/1566=4, 382/2.9=3...(23) HG12 ILE 67 - HD3 LYS 52 OK 34 100 - 34 - 2.1/8428=3, 2122/2.9=3...(15) HG12 ILE 28 - HD3 LYS 52 OK 26 84 - 32 - 772/2.9=3, 1.8/1566=3...(14) HG13 ILE 23 - HD3 LYS 52 OK 21 96 - 22 - 8142/3.4=2, 1534/2.9=2...(7) HG2 LYS 84 - HD3 LYS 52 poor 9 61 - 15 - 3.8/1570=2, 1.8/1564=1 HB ILE 61 - HD3 LYS 52 poor 8 79 - 10 - 3.2/8376=1, 2.1/8369=1 HG2 LYS 58 - HD3 LYS 52 poor 7 63 - 11 - 3.0/10441=1 HB2 LEU 83 - HD3 LYS 52 lone 6 100 - 6 - Peak 1568 from cnoeabs.peaks (1.16, 1.16, 30.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 52 + HD3 LYS 52 OK 100 100 - 100 Peak 1569 from cnoeabs.peaks (2.94, 1.16, 30.05 ppm; 3.41 A): 3 out of 11 assignments used, quality = 1.00: * HE2 LYS 52 + HD3 LYS 52 OK 100 100 - 100 - 3.0=100 HE3 LYS 31 + HD3 LYS 52 OK 46 100 - 46 - 1558/1.8=7, 1579=6...(20) HE2 LYS 31 + HD3 LYS 52 OK 46 100 - 46 - 1558/1.8=7, 1579=6...(20) HB3 PHE 104 - HD3 LYS 52 OK 14 99 - 14 - 1558/1.8=2, 1547/2.9=1...(5) HB2 PHE 104 - HD3 LYS 52 OK 14 98 - 14 - 1558/1.8=2, ~1558=1...(5) HB2 ASN 71 - HD3 LYS 52 OK 13 100 - 13 - 1558/1.8=2, ~9854=1, 3.5/9432=1 HB2 TRP 60 - HD3 LYS 52 lone 8 92 - 9 - 5.3/9598=1, 4.3/9435=1 HB3 ASP 82 - HD3 LYS 52 lone 3 100 - 3 - HD2 ARG 44 - HD3 LYS 52 lone 2 88 - 2 - HD3 ARG 44 - HD3 LYS 52 lone 2 87 - 2 - HB3 HIS 111 - HD3 LYS 52 lone 1 100 - 1 - Peak 1570 from cnoeabs.peaks (2.80, 1.16, 30.05 ppm; 3.68 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 52 + HD3 LYS 52 OK 100 100 - 100 - 3.0=100 HB2 PHE 10 + HD3 LYS 52 OK 55 96 - 58 - 1559/1.8=7, 1590=5...(33) HD2 ARG 66 - HD3 LYS 52 OK 44 99 - 44 - 1559/1.8=5, 1537/2.9=3...(23) HE3 LYS 84 - HD3 LYS 52 OK 42 100 - 42 - 1559/1.8=5, 1590=4...(17) HB2 TRP 48 - HD3 LYS 52 OK 27 92 - 30 - 6.4/9435=3, 1559/1.8=3...(15) HB3 ASN 108 - HD3 LYS 52 OK 20 85 - 24 - 3.5/9435=3, 1559/1.8=2...(12) HB2 ASN 108 - HD3 LYS 52 OK 20 84 - 24 - 3.5/9435=3, 1559/1.8=2...(12) HG2 GLN 81 - HD3 LYS 52 lone 4 85 - 4 - Peak 1571 from cnoeabs.peaks (8.38, 1.16, 30.05 ppm; 4.68 A): 4 out of 7 assignments used, quality = 0.94: * H ASP 53 + HD3 LYS 52 OK 60 100 - 60 - 4.7/1561=11, 3.6/1562=11...(11) H ALA 73 + HD3 LYS 52 OK 59 100 - 59 - 1560/1.8=9, 9902/9416=8...(19) H TRP 48 + HD3 LYS 52 OK 41 79 - 52 - 1560/1.8=7, 8600/3.0=5...(20) H ASP 18 + HD3 LYS 52 OK 35 96 - 36 - 1560/1.8=5, 6667=5...(12) H VAL 103 - HD3 LYS 52 OK 21 99 - 21 - 1560/1.8=3, 1549/2.9=2...(8) H ILE 77 - HD3 LYS 52 OK 19 61 - 31 - 4.2/10930=5, 7093/2.9=3...(13) H GLU 110 - HD3 LYS 52 OK 12 79 - 15 - 1560/1.8=2, 4.7/1561=2...(9) Peak 1574 from cnoeabs.peaks (0.47, 2.94, 41.80 ppm; 4.96 A): 4 out of 18 assignments used, quality = 1.00: * HB2 LYS 52 + HE2 LYS 52 OK 100 100 - 100 - 4.7=100 HB2 LYS 52 + HE2 LYS 31 OK 61 99 - 62 - 3.4/1558=8, 3.4/1569=8...(22) HB2 LYS 52 + HE3 LYS 31 OK 61 99 - 62 - 3.4/1558=8, 3.4/1569=8...(22) QD2 LEU 51 + HE2 LYS 52 OK 51 100 - 51 - 10911/3.8=8, 1481/7.1=8...(12) QD2 LEU 15 - HE2 LYS 52 OK 45 73 - 61 - 1552/3.0=6, 1563/3.0=6...(23) HG3 LYS 98 - HE2 LYS 52 OK 42 100 - 42 - 1563/3.0=6, 1552/3.0=6...(15) QG2 VAL 14 - HE2 LYS 52 OK 40 79 - 51 - 1552/3.0=6, 1563/3.0=5...(21) HG12 ILE 77 - HE2 LYS 52 OK 25 82 - 31 - ~8509=7, 1541/3.8=4...(9) QD2 LEU 51 - HE2 LYS 31 lone 9 99 - 9 - 9410/9417=4 QD2 LEU 51 - HE3 LYS 31 lone 9 99 - 9 - 9410/9417=4 HG3 LYS 98 - HE3 LYS 31 lone 5 99 - 5 - HG3 LYS 98 - HE2 LYS 31 lone 5 99 - 5 - QD2 LEU 15 - HE3 LYS 31 lone 5 70 - 6 - QD2 LEU 15 - HE2 LYS 31 lone 5 70 - 6 - QG2 VAL 14 - HE2 LYS 31 lone 4 76 - 5 - QG2 VAL 14 - HE3 LYS 31 lone 4 76 - 5 - HG12 ILE 77 - HE3 LYS 31 lone 3 79 - 3 - HG12 ILE 77 - HE2 LYS 31 lone 3 79 - 3 - Peak 1575 from cnoeabs.peaks (1.40, 2.94, 41.80 ppm; 2.95 A): 4 out of 39 assignments used, quality = 0.99: HG3 LYS 31 + HE3 LYS 31 OK 67 82 - 82 - 3.9=43, 1.8/864=10...(34) HG3 LYS 31 + HE2 LYS 31 OK 67 82 - 82 - 3.9=43, 1.8/864=10...(34) HG2 LYS 31 + HE3 LYS 31 OK 63 78 - 82 - 3.9=43, 1.8/875=10...(35) HG2 LYS 31 + HE2 LYS 31 OK 63 78 - 82 - 3.9=43, 1.8/875=10...(35) ! HB3 LYS 52 - HE2 LYS 52 OK 39 100 - 39 - 4.7=24, ~1585=2...(12) HG LEU 70 - HE2 LYS 52 OK 33 73 - 45 - ~9415=7, ~9416=6...(17) HB3 LYS 52 - HE3 LYS 31 OK 25 99 - 25 - 3.4/1558=3, 3.4/1569=3...(12) HB3 LYS 52 - HE2 LYS 31 OK 25 99 - 25 - 3.4/1558=3, 3.4/1569=3...(12) HD3 LYS 84 - HE2 LYS 52 OK 18 87 - 20 - 3.0/1591=2, 3258/1.8=2...(7) HG3 LYS 84 - HE2 LYS 52 OK 16 92 - 17 - 3.8/1591=1, 3258/1.8=1...(4) HG LEU 70 - HE2 LYS 31 OK 15 70 - 21 - 2.1/9417=3, 2.1/9442=2...(8) HG LEU 70 - HE3 LYS 31 OK 15 70 - 21 - 2.1/9417=3, 2.1/9442=2...(8) HG3 LYS 31 - HE2 LYS 52 OK 13 85 - 16 - 1.8/865=2, 875=2...(5) HG2 LYS 31 - HE2 LYS 52 OK 13 81 - 17 - 1.8/875=2, 864=2...(4) HG13 ILE 11 - HE2 LYS 52 OK 13 82 - 16 - 10288/3.0=3, ~8766=2...(5) HB2 LYS 88 - HE2 LYS 31 OK 12 99 - 12 - 1.8/903=2, 861/3.9=1...(5) HB2 LYS 88 - HE3 LYS 31 OK 12 99 - 12 - 1.8/903=2, 861/3.9=1...(5) HB2 LYS 88 - HE2 LYS 52 OK 11 100 - 11 - 1.8/903=1, 1564/3.0=1 QB ALA 47 - HE2 LYS 52 OK 11 73 - 15 - 2.9/7420=4, 8305/3.0=4 HD3 LYS 58 - HE2 LYS 31 poor 9 67 - 14 - 1821/3.0=2, 1821/3.0=2 HD3 LYS 58 - HE3 LYS 31 poor 9 67 - 14 - 1821/3.0=2, 1821/3.0=2 HG LEU 17 - HE2 LYS 52 lone 8 98 - 8 - 11251/4.7=1 QB ALA 47 - HE2 LYS 31 lone 7 70 - 9 - 2.9/7420=3, ~7420=2, ~7423=2 QB ALA 47 - HE3 LYS 31 lone 7 70 - 9 - 2.9/7420=3, ~7420=2, ~7423=2 HG13 ILE 11 - HE3 LYS 31 lone 7 79 - 8 - 179/3.0=1, 179/3.0=1 HG13 ILE 11 - HE2 LYS 31 lone 7 79 - 8 - 179/3.0=1, 179/3.0=1 HD3 LYS 58 - HE2 LYS 52 lone 6 70 - 9 - 10441/3.0=1 QB ALA 64 - HE2 LYS 52 lone 5 92 - 6 - QB ALA 3 - HE3 LYS 31 lone 4 97 - 4 - QB ALA 3 - HE2 LYS 31 lone 4 97 - 4 - QB ALA 64 - HE3 LYS 31 lone 2 89 - 2 - QB ALA 64 - HE2 LYS 31 lone 2 89 - 2 - HD3 LYS 84 - HE3 LYS 31 lone 2 84 - 2 - HD3 LYS 84 - HE2 LYS 31 lone 2 84 - 2 - HG3 LYS 84 - HE2 LYS 31 lone 2 89 - 2 - HG3 LYS 84 - HE3 LYS 31 lone 2 89 - 2 - HG LEU 17 - HE2 LYS 31 lone 1 96 - 1 - HG LEU 17 - HE3 LYS 31 lone 1 96 - 1 - QB ALA 3 - HE2 LYS 52 lone 1 99 - 1 - Peak 1576 from cnoeabs.peaks (0.79, 2.94, 41.80 ppm; 3.90 A): 3 out of 33 assignments used, quality = 1.00: * HG2 LYS 52 + HE2 LYS 52 OK 100 100 - 100 - 3.8=100 HG2 LYS 52 + HE2 LYS 31 OK 51 99 - 52 - 2.9/1558=6, 2.9/1569=6...(21) HG2 LYS 52 + HE3 LYS 31 OK 51 99 - 52 - 2.9/1558=6, 2.9/1569=6...(21) QD1 ILE 67 - HE2 LYS 52 OK 45 99 - 45 - 8428/3.0=7, 2136/3.0=7...(20) QG2 VAL 69 - HE2 LYS 52 OK 40 97 - 41 - 9806/1.8=7, 10473/3.0=6...(14) QG2 ILE 28 - HE2 LYS 52 OK 35 99 - 36 - 1554/3.0=4, 1543/3.8=3...(19) HB3 LEU 55 - HE2 LYS 52 OK 32 87 - 36 - 3.1/9442=5, ~8333=4...(15) QG2 ILE 23 - HE2 LYS 52 OK 27 99 - 28 - 8140/4.7=3, 1554/3.0=3...(12) QD2 LEU 36 - HE2 LYS 52 OK 25 100 - 25 - 1055/3.0=3, 8247/3.8=3...(12) QD1 ILE 11 - HE2 LYS 52 OK 22 82 - 27 - ~10288=3, ~8766=3...(12) QD1 ILE 67 - HE2 LYS 31 OK 19 98 - 19 - 8431/3.9=2, 10468/9417=1...(5) QD1 ILE 67 - HE3 LYS 31 OK 19 98 - 19 - 8431/3.9=2, 10468/9417=1...(5) QD2 LEU 36 - HE3 LYS 31 OK 18 99 - 19 - 10874/3.9=4, 10872/3.0=2...(8) QD2 LEU 36 - HE2 LYS 31 OK 18 99 - 19 - 10874/3.9=4, 10872/3.0=2...(8) QD1 ILE 23 - HE2 LYS 52 OK 15 59 - 25 - 8144/4.7=2, 648/3.0=2...(13) QD1 ILE 11 - HE2 LYS 31 OK 13 79 - 16 - 9095/5.8=2, 187/3.0=1...(6) QD1 ILE 11 - HE3 LYS 31 OK 13 79 - 16 - 9095/5.8=2, 187/3.0=1...(6) QG2 VAL 69 - HE2 LYS 31 OK 13 95 - 13 - 8577/9417=2, 9813/3.9=2 QG2 VAL 69 - HE3 LYS 31 OK 13 95 - 13 - 8577/9417=2, 9813/3.9=2 QG2 ILE 28 - HE3 LYS 31 lone 9 96 - 9 - QG2 ILE 28 - HE2 LYS 31 lone 9 96 - 9 - HB3 LEU 55 - HE2 LYS 31 lone 8 84 - 9 - 3.1/9442=1 HB3 LEU 55 - HE3 LYS 31 lone 8 84 - 9 - 3.1/9442=1 QG2 ILE 90 - HE2 LYS 52 lone 7 98 - 7 - QG2 ILE 90 - HE3 LYS 31 lone 5 96 - 5 - QG2 ILE 90 - HE2 LYS 31 lone 5 96 - 5 - QG2 ILE 23 - HE2 LYS 31 lone 3 97 - 3 - QG2 ILE 23 - HE3 LYS 31 lone 3 97 - 3 - QD1 ILE 23 - HE3 LYS 31 lone 2 57 - 4 - QD1 ILE 23 - HE2 LYS 31 lone 2 57 - 4 - QD2 LEU 109 - HE2 LYS 52 lone 2 59 - 3 - QD2 LEU 109 - HE3 LYS 31 lone 1 57 - 1 - QD2 LEU 109 - HE2 LYS 31 lone 1 57 - 1 - Peak 1577 from cnoeabs.peaks (0.94, 2.94, 41.80 ppm; 3.86 A): 4 out of 24 assignments used, quality = 1.00: * HG3 LYS 52 + HE2 LYS 52 OK 100 100 - 100 - 3.8=100 HB2 LEU 15 + HE2 LYS 52 OK 49 95 - 52 - 375/3.0=6, 1566/3.0=6...(24) HG3 LYS 52 + HE2 LYS 31 OK 49 99 - 50 - 2.9/1558=6, 2.9/1569=6...(20) HG3 LYS 52 + HE3 LYS 31 OK 49 99 - 50 - 2.9/1558=6, 2.9/1569=6...(20) HG13 ILE 28 - HE2 LYS 52 OK 35 97 - 37 - 779/3.0=5, 1566/3.0=5...(17) QG1 VAL 14 - HE2 LYS 52 OK 33 99 - 33 - 1566/3.0=4, 1555/3.0=4...(16) QG1 VAL 76 - HE2 LYS 52 OK 24 100 - 24 - 10930/3.0=5, 10929/3.8=4...(8) QG2 ILE 67 - HE2 LYS 52 OK 21 57 - 37 - 2112/3.0=4, ~2104=3...(18) QG1 VAL 25 - HE2 LYS 52 OK 11 68 - 17 - 8154/1.8=4, 1566/3.0=1...(6) QG2 THR 74 - HE2 LYS 52 poor 9 90 - 10 - 10930/3.0=2, 10929/3.8=1 QG2 ILE 67 - HE2 LYS 31 poor 8 55 - 14 - 8427/3.9=1 QG2 ILE 67 - HE3 LYS 31 poor 8 55 - 14 - 8427/3.9=1 HG13 ILE 28 - HE2 LYS 31 lone 7 95 - 8 - HG13 ILE 28 - HE3 LYS 31 lone 7 95 - 8 - HB2 LEU 15 - HE3 LYS 31 lone 4 92 - 5 - HB2 LEU 15 - HE2 LYS 31 lone 4 92 - 5 - QG1 VAL 14 - HE3 LYS 31 lone 3 98 - 3 - QG1 VAL 14 - HE2 LYS 31 lone 3 98 - 3 - QG1 VAL 76 - HE3 LYS 31 lone 3 99 - 3 - QG1 VAL 76 - HE2 LYS 31 lone 3 99 - 3 - QG1 VAL 25 - HE3 LYS 31 lone 3 65 - 4 - QG1 VAL 25 - HE2 LYS 31 lone 3 65 - 4 - QG2 THR 74 - HE2 LYS 31 lone 2 87 - 2 - QG2 THR 74 - HE3 LYS 31 lone 2 87 - 2 - Peak 1578 from cnoeabs.peaks (1.24, 2.94, 41.80 ppm; 3.24 A): 1 out of 27 assignments used, quality = 1.00: * HD2 LYS 52 + HE2 LYS 52 OK 100 100 - 100 - 3.0=100 HD2 LYS 52 - HE3 LYS 31 OK 45 99 - 45 - 1558=8, 1558/1.8=6...(21) HD2 LYS 52 - HE2 LYS 31 OK 45 99 - 45 - 1558=8, 1558/1.8=6...(21) HB3 LEU 15 - HE2 LYS 52 OK 38 93 - 41 - 1567/3.0=5, 382/3.8=4...(21) HG12 ILE 67 - HE2 LYS 52 OK 32 100 - 32 - 1567/3.0=4, 2122/3.8=3...(15) HG12 ILE 28 - HE2 LYS 52 OK 24 84 - 28 - 772/3.8=3, 1567/3.0=3...(15) HG13 ILE 23 - HE2 LYS 52 OK 18 96 - 19 - 1567/3.0=3, 8142/4.7=2...(8) HG2 LYS 84 - HE2 LYS 52 OK 12 61 - 20 - 3.8/1591=2, 1.8/916=1...(6) HG12 ILE 67 - HE3 LYS 31 lone 10 99 - 10 - HG12 ILE 67 - HE2 LYS 31 lone 10 99 - 10 - HG2 LYS 58 - HE2 LYS 31 poor 9 61 - 14 - 1789/3.9=2, 1788/3.0=1...(4) HG2 LYS 58 - HE3 LYS 31 poor 9 61 - 14 - 1789/3.9=2, 1788/3.0=1...(4) HB2 LEU 83 - HE2 LYS 52 lone 8 100 - 8 - HB ILE 61 - HE2 LYS 52 lone 8 79 - 10 - ~9623=1 HG2 LYS 58 - HE2 LYS 52 lone 6 63 - 10 - HB2 LEU 83 - HE2 LYS 31 lone 4 98 - 4 - 11176/5.2=1 HB2 LEU 83 - HE3 LYS 31 lone 4 98 - 4 - 11176/5.2=1 HG12 ILE 28 - HE2 LYS 31 lone 4 81 - 5 - HG12 ILE 28 - HE3 LYS 31 lone 4 81 - 5 - HB3 LEU 15 - HE3 LYS 31 lone 3 90 - 3 - HB3 LEU 15 - HE2 LYS 31 lone 3 90 - 3 - HG13 ILE 23 - HE3 LYS 31 lone 2 94 - 2 - HG13 ILE 23 - HE2 LYS 31 lone 2 94 - 2 - HB ILE 61 - HE2 LYS 31 lone 2 76 - 2 - HB ILE 61 - HE3 LYS 31 lone 2 76 - 2 - HG2 LYS 84 - HE3 LYS 31 lone 1 59 - 2 - HG2 LYS 84 - HE2 LYS 31 lone 1 59 - 2 - Peak 1579 from cnoeabs.peaks (1.16, 2.94, 41.80 ppm; 3.15 A): 1 out of 30 assignments used, quality = 1.00: * HD3 LYS 52 + HE2 LYS 52 OK 100 100 - 100 - 3.0=100 HD3 LYS 52 - HE3 LYS 31 OK 42 99 - 43 - 1569=7, 1.8/1558=6...(19) HD3 LYS 52 - HE2 LYS 31 OK 42 99 - 43 - 1569=7, 1.8/1558=6...(19) HB2 LYS 98 - HE2 LYS 52 OK 21 99 - 22 - 1557/3.0=3, 1535/3.8=2...(8) HG3 ARG 66 - HE2 LYS 52 OK 20 84 - 24 - 1557/3.0=3, ~2058=2...(12) QD1 LEU 36 - HE2 LYS 52 OK 19 99 - 20 - 1557/3.0=3, 1535/3.8=2...(6) HB VAL 14 - HE2 LYS 52 OK 16 68 - 24 - 1557/3.0=2, 350/3.8=2...(14) QD1 LEU 36 - HE2 LYS 31 OK 11 98 - 11 - 10873/3.9=2, 10871/3.0=1 QD1 LEU 36 - HE3 LYS 31 OK 11 98 - 11 - 10873/3.9=2, 10871/3.0=1 HB2 LEU 12 - HE2 LYS 52 OK 10 88 - 12 - 8768/4.7=2, 1557/3.0=1...(4) HG2 LYS 13 - HE2 LYS 52 OK 10 99 - 10 - 1557/3.0=1, 1546/3.8=1 HG3 LYS 13 - HE2 LYS 52 OK 10 99 - 10 - 1557/3.0=1, 1546/3.8=1 HG3 ARG 66 - HE3 LYS 31 lone 6 81 - 7 - HG3 ARG 66 - HE2 LYS 31 lone 6 81 - 7 - HG2 LYS 88 - HE2 LYS 52 lone 6 59 - 10 - 3.0/914=1 HG2 LYS 88 - HE3 LYS 31 lone 5 57 - 10 - 3.0/903=2 HG2 LYS 88 - HE2 LYS 31 lone 5 57 - 10 - 3.0/903=2 HB2 LYS 98 - HE2 LYS 31 lone 2 96 - 2 - HB2 LYS 98 - HE3 LYS 31 lone 2 96 - 2 - HG2 LYS 13 - HE2 LYS 31 lone 2 97 - 2 - HG3 LYS 13 - HE3 LYS 31 lone 2 97 - 2 - HG2 LYS 13 - HE3 LYS 31 lone 2 97 - 2 - HG3 LYS 13 - HE2 LYS 31 lone 2 97 - 2 - QG2 THR 5 - HE2 LYS 31 lone 2 84 - 2 - QG2 THR 5 - HE3 LYS 31 lone 2 84 - 2 - QG2 THR 5 - HE2 LYS 52 lone 1 87 - 1 - HB2 LEU 12 - HE3 LYS 31 lone 1 85 - 1 - HB2 LEU 12 - HE2 LYS 31 lone 1 85 - 1 - HB VAL 14 - HE2 LYS 31 lone 1 65 - 1 - HB VAL 14 - HE3 LYS 31 lone 1 65 - 1 - Peak 1580 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 52 + HE2 LYS 52 OK 100 100 - 100 HE3 LYS 31 + HE3 LYS 31 OK 99 99 - 100 HE2 LYS 31 + HE2 LYS 31 OK 99 99 - 100 Peak 1581 from cnoeabs.peaks (2.80, 2.94, 41.80 ppm; 2.40 A): 1 out of 24 assignments used, quality = 1.00: * HE3 LYS 52 + HE2 LYS 52 OK 100 100 - 100 - 1.8=100 HB2 PHE 10 - HE2 LYS 52 OK 23 96 - 24 - 1591=5, 1559/3.0=2...(12) HE3 LYS 52 - HE3 LYS 31 OK 19 99 - 19 - 1591=4, 1591/1.8=3...(7) HE3 LYS 52 - HE2 LYS 31 OK 19 99 - 19 - 1591=4, 1591/1.8=3...(7) HE3 LYS 84 - HE2 LYS 52 OK 16 100 - 16 - 1591=4, 1570/3.0=1, 1559/3.0=1 HD2 ARG 66 - HE2 LYS 52 OK 11 99 - 11 - 1570/3.0=2, 1559/3.0=2...(4) HB3 ASN 108 - HE2 LYS 52 lone 8 85 - 9 - 2990/1.8=1 HB2 ASN 108 - HE2 LYS 52 lone 8 84 - 9 - 2984/1.8=1 HB2 TRP 48 - HE2 LYS 52 lone 7 92 - 7 - ~8603=1, ~8625=1 HD2 ARG 66 - HE3 LYS 31 lone 3 97 - 4 - HD2 ARG 66 - HE2 LYS 31 lone 3 97 - 4 - HB2 PHE 10 - HE2 LYS 31 lone 3 93 - 3 - HB2 PHE 10 - HE3 LYS 31 lone 3 93 - 3 - HE3 LYS 84 - HE2 LYS 31 lone 2 98 - 2 - HE3 LYS 84 - HE3 LYS 31 lone 2 98 - 2 - HB2 TRP 48 - HE2 LYS 31 lone 1 89 - 1 - HB2 TRP 48 - HE3 LYS 31 lone 1 89 - 1 - HG2 GLN 81 - HE2 LYS 52 lone 1 85 - 1 - HB2 ASN 108 - HE3 LYS 31 lone 0 81 - 1 - HB2 ASN 108 - HE2 LYS 31 lone 0 81 - 1 - HB3 ASN 108 - HE2 LYS 31 lone 0 82 - 0 - HB3 ASN 108 - HE3 LYS 31 lone 0 82 - 0 - HG2 GLN 81 - HE2 LYS 31 lone 0 82 - 0 - HG2 GLN 81 - HE3 LYS 31 lone 0 82 - 0 - Peak 1584 from cnoeabs.peaks (3.15, 2.80, 41.80 ppm; 5.22 A): 3 out of 27 assignments used, quality = 0.96: * HA LYS 52 + HE3 LYS 52 OK 89 100 - 89 - 6.3=56, 1562/3.0=14...(20) HA LYS 52 + HE3 LYS 84 OK 41 99 - 41 - 3.8/1548=5, 3.8/1537=5...(15) HA LYS 52 + HB2 PHE 10 OK 38 92 - 41 - 3.8/1548=7, 3.8/1537=6...(12) HB3 TRP 42 - HE3 LYS 52 OK 35 96 - 37 - 1562/3.0=6, 1551/3.0=5...(10) HB2 TRP 42 - HE3 LYS 52 OK 35 96 - 37 - 1562/3.0=6, 1551/3.0=5...(10) HB2 TRP 16 - HE3 LYS 52 OK 32 95 - 33 - 8832/3.8=6, 1562/3.0=5...(10) HB3 PHE 99 - HE3 LYS 52 OK 30 70 - 43 - ~9433=4, 1562/3.0=4...(16) HB3 ASP 46 - HE3 LYS 52 OK 16 97 - 16 - 1551/3.0=3, 1562/3.0=3...(7) HB3 PHE 99 - HB2 PHE 10 OK 15 59 - 26 - ~5709=4, ~5709=4...(11) HB2 HIS 59 - HE3 LYS 52 OK 12 82 - 14 - 1562/3.0=2, 1551/3.0=2...(8) HB3 HIS 59 - HE3 LYS 52 OK 11 79 - 13 - 1562/3.0=2, 1551/3.0=2...(8) HB2 TRP 16 - HE3 LYS 84 OK 10 93 - 11 - 4.3/9444=2, 427/7.0=1 HB2 TRP 16 - HB2 PHE 10 lone 6 84 - 7 - 4.3/9444=1 HB3 TRP 42 - HB2 PHE 10 lone 5 85 - 6 - HB2 TRP 42 - HB2 PHE 10 lone 5 85 - 6 - HB3 PHE 99 - HE3 LYS 84 lone 4 67 - 6 - HB3 TRP 42 - HE3 LYS 84 lone 4 93 - 4 - HB2 TRP 42 - HE3 LYS 84 lone 4 93 - 4 - HB3 ASN 85 - HE3 LYS 52 lone 3 70 - 5 - HB3 ASP 46 - HB2 PHE 10 lone 3 87 - 3 - HB3 ASP 46 - HE3 LYS 84 lone 2 95 - 2 - HB2 HIS 59 - HB2 PHE 10 lone 2 71 - 3 - HB3 HIS 59 - HB2 PHE 10 lone 2 67 - 3 - HB2 HIS 59 - HE3 LYS 84 lone 2 80 - 2 - HB3 HIS 59 - HE3 LYS 84 lone 2 76 - 2 - HB3 ASN 85 - HB2 PHE 10 lone 1 59 - 2 - HB3 ASN 85 - HE3 LYS 84 lone 1 67 - 2 - Peak 1585 from cnoeabs.peaks (0.47, 2.80, 41.80 ppm; 4.49 A): 4 out of 18 assignments used, quality = 0.99: * HB2 LYS 52 + HE3 LYS 52 OK 93 100 - 93 - 4.7=85, 2.9/1588=8...(15) HB2 LYS 52 + HB2 PHE 10 OK 53 92 - 58 - 3.4/1559=6, 3.4/1570=6...(26) QD2 LEU 51 + HE3 LYS 52 OK 49 100 - 49 - 10911/3.8=7, 9410/9418=7...(15) HB2 LYS 52 + HE3 LYS 84 OK 45 99 - 45 - 3.4/1570=5, 3.4/1559=5...(22) HG3 LYS 98 - HE3 LYS 52 OK 40 100 - 40 - 1563/3.0=5, 1552/3.0=5...(16) QD2 LEU 15 - HE3 LYS 52 OK 39 73 - 53 - 1552/3.0=6, 406/3.8=5...(18) QG2 VAL 14 - HE3 LYS 52 OK 35 79 - 45 - 1552/3.0=5, 1563/3.0=5...(20) QD2 LEU 15 - HE3 LYS 84 OK 27 71 - 38 - 407/3.0=2, 407/3.8=2...(24) HG12 ILE 77 - HE3 LYS 52 OK 24 82 - 29 - 2.1/8509=7, 1552/3.0=4...(9) HG3 LYS 98 - HB2 PHE 10 OK 20 92 - 21 - ~8718=2, ~8721=2...(7) QD2 LEU 51 - HB2 PHE 10 OK 19 92 - 21 - 9410/9418=4...(5) QD2 LEU 51 - HE3 LYS 84 OK 17 99 - 17 - 10424/6.0=2, 9410/9418=2 QD2 LEU 15 - HB2 PHE 10 OK 17 62 - 27 - ~11041=6, ~8723=2...(9) QG2 VAL 14 - HB2 PHE 10 OK 14 67 - 20 - 2.1/8154=2, ~8950=2...(10) HG3 LYS 98 - HE3 LYS 84 OK 10 99 - 10 - 2727/6.0=1 QG2 VAL 14 - HE3 LYS 84 lone 5 76 - 7 - 8090/5.0=1 HG12 ILE 77 - HE3 LYS 84 lone 5 80 - 7 - 2.1/8509=2 HG12 ILE 77 - HB2 PHE 10 lone 3 71 - 4 - Peak 1586 from cnoeabs.peaks (1.40, 2.80, 41.80 ppm; 3.58 A): 4 out of 39 assignments used, quality = 0.99: HD3 LYS 84 + HE3 LYS 84 OK 84 84 - 100 - 3.0=100 HG3 LYS 84 + HE3 LYS 84 OK 82 89 - 91 - 3.8=85, 1.8/3299=7...(15) * HB3 LYS 52 + HE3 LYS 52 OK 62 100 - 62 - 4.7=43, 2.9/1588=6...(12) HG LEU 70 + HE3 LYS 52 OK 47 73 - 64 - ~9415=11, ~9416=10...(20) HB3 LYS 52 - HB2 PHE 10 OK 39 92 - 42 - 3.4/1559=4, 3.4/1570=4...(25) HB2 LYS 88 - HE3 LYS 84 OK 38 99 - 39 - 3.0/9425=5, 3406/3.0=5...(20) HG13 ILE 11 - HB2 PHE 10 OK 35 71 - 50 - 5.0/6082=8, 10287/3.0=7...(19) HB3 LYS 52 - HE3 LYS 84 OK 29 99 - 30 - 3.4/1570=3, 3.4/1559=3...(10) HD3 LYS 84 - HE3 LYS 52 OK 29 87 - 33 - 3258=3, 1.8/3247=2...(17) HG3 LYS 84 - HE3 LYS 52 OK 26 92 - 28 - 3258=3, 2.9/3258=2...(12) HG3 LYS 31 - HE3 LYS 52 OK 25 85 - 29 - 876/1.8=3, 3.9/1591=2...(11) HD3 LYS 84 - HB2 PHE 10 OK 24 75 - 33 - 3258=3, 1.8/3247=2...(16) HG2 LYS 31 - HE3 LYS 52 OK 24 81 - 29 - 864/1.8=3, 3.9/1591=2...(13) HG13 ILE 11 - HE3 LYS 52 OK 22 82 - 26 - 10288/3.0=4, ~8766=3...(11) QB ALA 47 - HE3 LYS 52 OK 21 73 - 29 - 8305/3.0=6, ~7420=3...(11) HG3 LYS 84 - HB2 PHE 10 OK 19 81 - 24 - 3258=2, 2.9/3280=2...(12) HB2 LYS 88 - HE3 LYS 52 OK 18 100 - 18 - 3.0/9425=2, 1564/3.0=2...(8) HG LEU 17 - HE3 LYS 84 OK 18 96 - 19 - ~10213=1, 2.1/3295=1...(7) HG LEU 17 - HE3 LYS 52 OK 14 98 - 14 - 11251/4.7=2, 1553/3.0=1...(5) HG LEU 70 - HB2 PHE 10 OK 14 62 - 23 - 2.1/9418=4, 2.1/9419=3...(9) HD3 LYS 58 - HE3 LYS 52 OK 11 70 - 15 - 10441/3.0=2, 9552/3.8=1 HD3 LYS 58 - HB2 PHE 10 poor 8 59 - 14 - 1815/2.5=2, 9573/4.4=2...(5) HG LEU 17 - HB2 PHE 10 lone 8 88 - 9 - QB ALA 47 - HB2 PHE 10 poor 7 62 - 12 - 8307/1.8=3, 6091/4.6=2 QB ALA 64 - HE3 LYS 52 lone 7 92 - 8 - 8407/3.8=1, ~9687=1 QB ALA 64 - HB2 PHE 10 lone 6 81 - 7 - 9691/1.8=3, ~9690=1 HG13 ILE 11 - HE3 LYS 84 lone 6 80 - 7 - 5.0/6082=1 HG LEU 70 - HE3 LYS 84 lone 5 71 - 7 - 2.1/9418=2, 2.1/9419=1 HB2 LYS 88 - HB2 PHE 10 lone 5 92 - 5 - QB ALA 47 - HE3 LYS 84 lone 5 71 - 7 - HG2 LYS 31 - HB2 PHE 10 lone 4 69 - 6 - QB ALA 64 - HE3 LYS 84 lone 4 89 - 4 - HD3 LYS 58 - HE3 LYS 84 lone 4 67 - 6 - HG3 LYS 31 - HB2 PHE 10 lone 4 74 - 5 - HG3 LYS 31 - HE3 LYS 84 lone 3 83 - 3 - HG2 LYS 31 - HE3 LYS 84 lone 3 78 - 4 - QB ALA 3 - HE3 LYS 52 lone 2 99 - 1 - QB ALA 3 - HE3 LYS 84 lone 1 97 - 1 - QB ALA 3 - HB2 PHE 10 lone 1 89 - 1 - Peak 1587 from cnoeabs.peaks (0.79, 2.80, 41.80 ppm; 3.23 A): 4 out of 33 assignments used, quality = 0.95: * HG2 LYS 52 + HE3 LYS 52 OK 72 100 - 72 - 3.8=63, 1.8/1588=6...(10) QG2 VAL 69 + HB2 PHE 10 OK 57 87 - 66 - 2.1/8453=12, 9802/3.0=9...(23) QD2 LEU 36 + HB2 PHE 10 OK 39 92 - 42 - 8238/2.5=9, 9161/3.0=7...(15) HG2 LYS 52 + HB2 PHE 10 OK 38 92 - 42 - 2.9/1559=4, 2.9/1570=4...(22) QD1 ILE 67 - HE3 LYS 52 OK 36 99 - 36 - 2136/3.0=5, 8428/3.0=5...(13) QG2 ILE 28 - HB2 PHE 10 OK 33 89 - 37 - ~9034=5, 766/4.0=4...(17) QG2 VAL 69 - HE3 LYS 52 OK 32 97 - 34 - 2.1/8453=5, 9806=4...(11) QD1 ILE 11 - HB2 PHE 10 OK 28 71 - 39 - 4.9/6082=6, 8063/3.0=5...(16) HG2 LYS 52 - HE3 LYS 84 OK 27 99 - 27 - 2.9/1570=3, 2.9/1559=3...(10) QG2 ILE 28 - HE3 LYS 52 OK 26 99 - 26 - 1554/3.0=2, 1543/3.8=2...(10) HB3 LEU 55 - HE3 LYS 52 OK 23 87 - 27 - 3.1/9419=4, ~8333=3...(9) QD2 LEU 36 - HE3 LYS 52 OK 19 100 - 19 - 1055/3.0=2, 8247/3.8=2...(7) QG2 ILE 23 - HE3 LYS 52 OK 19 99 - 19 - 624/3.0=2, 8140/4.7=2...(6) QD1 ILE 11 - HE3 LYS 52 OK 18 82 - 22 - 4.9/6082=2, ~8766=2...(7) QG2 VAL 69 - HE3 LYS 84 OK 15 95 - 16 - 2.1/8453=3, 9806=2...(5) QD1 ILE 67 - HB2 PHE 10 OK 14 91 - 15 - 8716/3.0=1, ~8718=1...(5) QG2 ILE 23 - HE3 LYS 84 OK 14 97 - 14 - 8912/6.0=1, ~8916=1...(6) HB3 LEU 55 - HB2 PHE 10 OK 13 75 - 17 - 3.1/9419=2, ~11042=2...(6) QD1 ILE 23 - HE3 LYS 52 OK 10 59 - 17 - 648/3.0=1, 8144/4.7=1...(6) QG2 ILE 23 - HB2 PHE 10 poor 9 89 - 10 - QG2 ILE 90 - HB2 PHE 10 lone 9 88 - 10 - ~8717=2, 766/4.0=1 QD1 ILE 23 - HE3 LYS 84 poor 8 57 - 14 - ~8916=2, ~8915=1...(4) QD1 ILE 67 - HE3 LYS 84 lone 6 98 - 6 - QD2 LEU 109 - HE3 LYS 84 poor 6 57 - 10 - 10739/7.0=1, 11183/3.8=1 QD2 LEU 36 - HE3 LYS 84 lone 6 99 - 6 - QG2 ILE 90 - HE3 LYS 52 lone 5 98 - 5 - QD1 ILE 23 - HB2 PHE 10 poor 5 50 - 10 - 8063/3.0=1, ~8915=1 QD1 ILE 11 - HE3 LYS 84 lone 5 80 - 6 - 4.9/6082=1 QG2 ILE 28 - HE3 LYS 84 lone 3 97 - 3 - HB3 LEU 55 - HE3 LYS 84 lone 3 84 - 3 - QG2 ILE 90 - HE3 LYS 84 lone 2 96 - 2 - QD2 LEU 109 - HE3 LYS 52 lone 2 59 - 3 - QD2 LEU 109 - HB2 PHE 10 lone 1 50 - 2 - Peak 1588 from cnoeabs.peaks (0.94, 2.80, 41.80 ppm; 3.14 A): 5 out of 24 assignments used, quality = 0.93: * HG3 LYS 52 + HE3 LYS 52 OK 67 100 - 67 - 3.8=58, 1.8/1587=4...(9) HG3 LYS 52 + HB2 PHE 10 OK 34 92 - 37 - 2.9/1559=4, 2.9/1570=4...(22) HB2 LEU 15 + HE3 LYS 52 OK 34 95 - 36 - 375/3.0=4, 1566/3.0=4...(19) HG13 ILE 28 + HB2 PHE 10 OK 33 87 - 38 - ~9042=5, 782/4.0=5...(14) HG3 LYS 52 + HE3 LYS 84 OK 26 99 - 26 - 2.9/1570=3, 2.9/1559=3...(8) HG13 ILE 28 - HE3 LYS 52 OK 26 97 - 26 - 779/3.0=4, 1566/3.0=3...(11) QG1 VAL 25 - HB2 PHE 10 OK 24 57 - 43 - 8154=12, 8950/1.8=10...(13) QG1 VAL 14 - HE3 LYS 52 OK 24 99 - 24 - 1566/3.0=3, 1555/3.0=3...(11) HB2 LEU 15 - HE3 LYS 84 OK 19 93 - 21 - 375/3.0=2, 3.1/9419=2...(6) QG1 VAL 76 - HE3 LYS 52 OK 16 100 - 16 - 10930/3.0=4, 10929/3.8=3...(6) QG2 ILE 67 - HE3 LYS 52 OK 14 57 - 25 - 2112/3.0=3, ~2104=2...(11) HB2 LEU 15 - HB2 PHE 10 OK 11 84 - 14 - ~11041=2, 8722/2.5=1...(4) QG1 VAL 76 - HB2 PHE 10 OK 10 92 - 11 - ~10503=2, ~10792=1, ~11042=1 QG1 VAL 25 - HE3 LYS 52 poor 10 68 - 14 - 8154=3 QG1 VAL 14 - HB2 PHE 10 lone 9 91 - 10 - 8154=1, 8950/1.8=1 QG2 THR 74 - HE3 LYS 52 lone 6 90 - 6 - 10930/3.0=1 QG1 VAL 25 - HE3 LYS 84 lone 5 65 - 7 - 8154=2 QG2 ILE 67 - HB2 PHE 10 lone 4 48 - 9 - 9732/4.0=1, 9742/4.6=1 QG2 THR 74 - HB2 PHE 10 lone 4 78 - 4 - QG1 VAL 76 - HE3 LYS 84 lone 3 99 - 3 - HG13 ILE 28 - HE3 LYS 84 lone 3 95 - 3 - QG1 VAL 14 - HE3 LYS 84 lone 2 98 - 2 - QG2 ILE 67 - HE3 LYS 84 lone 2 55 - 3 - QG2 THR 74 - HE3 LYS 84 lone 2 87 - 2 - Peak 1589 from cnoeabs.peaks (1.24, 2.80, 41.80 ppm; 3.09 A): 1 out of 27 assignments used, quality = 1.00: * HD2 LYS 52 + HE3 LYS 52 OK 100 100 - 100 - 3.0=100 HD2 LYS 52 - HB2 PHE 10 OK 41 92 - 45 - 1559=5, 1.8/1570=5...(24) HG2 LYS 84 - HE3 LYS 84 OK 40 59 - 68 - 3.8=55, 1.8/3300=4...(15) HB3 LEU 15 - HE3 LYS 52 OK 35 93 - 37 - 1567/3.0=4, 382/3.8=4...(18) HG12 ILE 67 - HE3 LYS 52 OK 32 100 - 32 - 1567/3.0=4, 2122/3.8=3...(14) HD2 LYS 52 - HE3 LYS 84 OK 29 99 - 29 - 1559=4, 1.8/1570=3...(8) HG12 ILE 28 - HB2 PHE 10 OK 27 72 - 37 - 9042/3.0=6, ~8717=4...(14) HB2 LEU 83 - HE3 LYS 84 OK 24 98 - 24 - ~10577=3, 10548/3.0=2...(8) HG12 ILE 28 - HE3 LYS 52 OK 22 84 - 27 - 1567/3.0=3, 772/3.8=3...(13) HG13 ILE 23 - HE3 LYS 52 OK 17 96 - 17 - 1567/3.0=2, 8142/4.7=2...(6) HB3 LEU 15 - HE3 LYS 84 OK 14 91 - 16 - 3.1/9419=2, 1.8/1588=2...(4) HG2 LYS 84 - HE3 LYS 52 OK 11 61 - 18 - 1.8/3258=2, 2.9/3258=2...(6) HB3 LEU 15 - HB2 PHE 10 OK 11 82 - 13 - ~11041=2, ~8722=1...(6) HG13 ILE 23 - HE3 LYS 84 OK 10 94 - 11 - 8916/1.8=2, ~8915=1...(4) HB ILE 61 - HB2 PHE 10 OK 10 67 - 15 - ~8373=4, ~11041=3...(5) HG12 ILE 67 - HB2 PHE 10 poor 9 92 - 10 - ~8718=1 HG2 LYS 84 - HB2 PHE 10 poor 8 52 - 16 - 2.9/3280=1, 1.8/3258=1...(4) HB2 LEU 83 - HE3 LYS 52 lone 8 100 - 8 - HG13 ILE 23 - HB2 PHE 10 lone 7 86 - 8 - ~8915=1, 8916/1.8=1 HB ILE 61 - HE3 LYS 52 lone 7 79 - 8 - 2.1/9623=1 HG2 LYS 58 - HE3 LYS 52 lone 6 63 - 10 - HG2 LYS 58 - HB2 PHE 10 poor 6 53 - 11 - 1782/2.5=1, ~11042=1...(4) HG12 ILE 67 - HE3 LYS 84 lone 4 99 - 4 - HG2 LYS 58 - HE3 LYS 84 lone 3 61 - 5 - HG12 ILE 28 - HE3 LYS 84 lone 2 81 - 3 - HB2 LEU 83 - HB2 PHE 10 lone 2 91 - 2 - HB ILE 61 - HE3 LYS 84 lone 1 76 - 1 - Peak 1590 from cnoeabs.peaks (1.16, 2.80, 41.80 ppm; 3.03 A): 1 out of 30 assignments used, quality = 1.00: * HD3 LYS 52 + HE3 LYS 52 OK 100 100 - 100 - 3.0=100 HD3 LYS 52 - HB2 PHE 10 OK 40 92 - 43 - 1570=5, 1.8/1559=5...(19) QD1 LEU 36 - HB2 PHE 10 OK 32 91 - 35 - 8241/2.5=9, 9159/3.0=4...(13) HD3 LYS 52 - HE3 LYS 84 OK 29 99 - 30 - 1570=4, 1.8/1559=3...(8) HB2 LYS 98 - HE3 LYS 52 OK 21 99 - 21 - 1557/3.0=3, 1579/1.8=2...(7) HG3 ARG 66 - HE3 LYS 52 OK 20 84 - 24 - 1.8/2058=3, 2.8/2085=3...(8) QD1 LEU 36 - HE3 LYS 52 OK 19 99 - 19 - 1557/3.0=2, 1535/3.8=2...(6) HB VAL 14 - HE3 LYS 52 OK 15 68 - 22 - 1557/3.0=2, 2.1/8154=2...(13) HG2 LYS 88 - HE3 LYS 84 OK 14 57 - 24 - 3.9/9425=3, ~3439=2...(12) HB2 LEU 12 - HE3 LYS 52 OK 10 88 - 12 - 8768/4.7=1, 1557/3.0=1...(4) HG3 LYS 13 - HE3 LYS 52 lone 10 99 - 10 - 1557/3.0=1, 1546/3.8=1 HG2 LYS 13 - HE3 LYS 52 lone 10 99 - 10 - 1557/3.0=1, 1546/3.8=1 HB2 LEU 12 - HE3 LYS 84 poor 9 86 - 11 - HB2 LYS 98 - HB2 PHE 10 lone 9 89 - 10 - HG3 LYS 13 - HB2 PHE 10 lone 8 90 - 9 - 10801/3.0=2, 8787/4.6=1 HG2 LYS 13 - HB2 PHE 10 lone 8 90 - 9 - 10801/3.0=2, 8787/4.6=1 HG3 ARG 66 - HB2 PHE 10 lone 7 72 - 10 - 1.8/2058=1, 2.8/2085=1 HG2 LYS 88 - HE3 LYS 52 poor 6 59 - 11 - HB VAL 14 - HB2 PHE 10 lone 5 57 - 8 - 2.1/8154=1 QD1 LEU 36 - HE3 LYS 84 lone 5 98 - 5 - HB2 LYS 98 - HE3 LYS 84 lone 4 97 - 5 - HB2 LEU 12 - HB2 PHE 10 lone 4 77 - 6 - HG3 ARG 66 - HE3 LYS 84 lone 3 81 - 3 - HG3 LYS 13 - HE3 LYS 84 lone 1 98 - 1 - HG2 LYS 13 - HE3 LYS 84 lone 1 98 - 1 - QG2 THR 5 - HE3 LYS 52 lone 1 87 - 1 - HB VAL 14 - HE3 LYS 84 lone 1 65 - 1 - HG2 LYS 88 - HB2 PHE 10 lone 1 50 - 2 - QG2 THR 5 - HB2 PHE 10 lone 1 75 - 1 - QG2 THR 5 - HE3 LYS 84 lone 0 84 - 0 - Peak 1591 from cnoeabs.peaks (2.94, 2.80, 41.80 ppm; 2.40 A): 1 out of 33 assignments used, quality = 1.00: * HE2 LYS 52 + HE3 LYS 52 OK 100 100 - 100 - 1.8=100 HE2 LYS 52 - HB2 PHE 10 OK 22 92 - 24 - 1581=5, 3.0/1559=2...(12) HE3 LYS 31 - HE3 LYS 52 OK 18 100 - 19 - 1581=4, 1.8/1581=2...(7) HE2 LYS 31 - HE3 LYS 52 OK 18 100 - 19 - 1581=4, 1.8/1581=2...(7) HE2 LYS 52 - HE3 LYS 84 OK 16 99 - 16 - 1581=3, 3.0/1570=1, 3.0/1559=1 HB2 ASN 71 - HE3 LYS 52 lone 6 100 - 6 - 3.5/11007=1 HB3 PHE 104 - HE3 LYS 52 lone 5 99 - 5 - HB2 PHE 104 - HE3 LYS 52 lone 5 98 - 5 - HB3 ASP 82 - HE3 LYS 84 lone 3 99 - 3 - HB2 ASN 71 - HB2 PHE 10 lone 3 92 - 3 - 2256/4.6=1 HE2 LYS 31 - HB2 PHE 10 lone 2 92 - 3 - HE3 LYS 31 - HB2 PHE 10 lone 2 92 - 3 - HB2 TRP 60 - HE3 LYS 52 lone 2 92 - 2 - HE3 LYS 31 - HE3 LYS 84 lone 2 99 - 2 - HE2 LYS 31 - HE3 LYS 84 lone 2 99 - 2 - HB3 ASP 82 - HB2 PHE 10 lone 2 92 - 2 - HB3 ASP 82 - HE3 LYS 52 lone 1 100 - 1 - HB2 TRP 60 - HB2 PHE 10 lone 1 81 - 2 - HB2 ASN 71 - HE3 LYS 84 lone 1 99 - 1 - HB3 PHE 104 - HE3 LYS 84 lone 1 97 - 1 - HB2 PHE 104 - HE3 LYS 84 lone 1 96 - 1 - HB3 PHE 104 - HB2 PHE 10 lone 1 89 - 1 - HB2 PHE 104 - HB2 PHE 10 lone 1 88 - 1 - HD2 ARG 44 - HE3 LYS 52 lone 1 88 - 1 - HB2 TRP 60 - HE3 LYS 84 lone 1 89 - 1 - HD3 ARG 44 - HE3 LYS 52 lone 1 87 - 1 - HB3 HIS 111 - HE3 LYS 52 lone 0 100 - 0 - HD2 ARG 44 - HB2 PHE 10 lone 0 77 - 0 - HD3 ARG 44 - HB2 PHE 10 lone 0 75 - 0 - HB3 HIS 111 - HB2 PHE 10 lone 0 92 - 0 - HB3 HIS 111 - HE3 LYS 84 lone 0 99 - 0 - HD2 ARG 44 - HE3 LYS 84 lone 0 86 - 0 - HD3 ARG 44 - HE3 LYS 84 lone 0 84 - 0 - Peak 1592 from cnoeabs.peaks (2.80, 2.80, 41.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HE3 LYS 52 OK 100 100 - 100 HE3 LYS 84 + HE3 LYS 84 OK 98 98 - 100 HB2 PHE 10 + HB2 PHE 10 OK 85 85 - 100 Peak 1594 from cnoeabs.peaks (8.38, 4.10, 57.09 ppm; 3.28 A): 1 out of 14 assignments used, quality = 1.00: * H ASP 53 + HA ASP 53 OK 100 100 - 100 - 3.0=100 H GLU 110 - HA GLU 110 OK 39 39 - 100 - 2.9=100 H GLU 110 - HA ASP 53 OK 18 79 - 23 - 3.6/3051=3, 7363=3...(12) H ASP 53 - HA GLU 110 OK 15 58 - 25 - 6670=6, 4.0/1610=3...(13) H ASP 18 - HA ASP 53 OK 10 96 - 11 - 6670=3, 6672/3.0=2...(4) H ALA 73 - HA ASP 53 lone 6 100 - 6 - 6680/3.6=1, 1609/3.0=1 H ALA 73 - HA GLU 110 lone 5 58 - 9 - 7363=1 H VAL 103 - HA ASP 53 lone 4 99 - 3 - H VAL 103 - HA GLU 110 lone 3 55 - 6 - 7283/4.8=1, 7288/3.0=1 H ILE 77 - HA ASP 53 lone 3 61 - 5 - 4.7/6695=1 H ILE 77 - HA GLU 110 lone 2 29 - 8 - ~2418=1 H TRP 48 - HA ASP 53 lone 2 79 - 2 - H ASP 18 - HA GLU 110 lone 1 52 - 2 - H TRP 48 - HA GLU 110 lone 0 39 - 1 - Peak 1595 from cnoeabs.peaks (4.10, 4.10, 57.09 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HA ASP 53 + HA ASP 53 OK 100 100 - 100 HA GLU 110 - HA GLU 110 OK 43 43 - 100 Peak 1596 from cnoeabs.peaks (2.48, 4.10, 57.09 ppm; 3.13 A): 1 out of 20 assignments used, quality = 1.00: * HB2 ASP 53 + HA ASP 53 OK 100 100 - 100 - 3.0=100 HB3 TYR 39 - HA ASP 53 OK 14 79 - 18 - 1604=3, 1606/3.0=3...(9) HB2 ASP 53 - HA GLU 110 OK 13 58 - 22 - 1604=4, 1.8/1610=4...(10) HG3 GLN 49 - HA ASP 53 OK 11 79 - 14 - ~9363=2, 6671/3.0=2...(6) HE3 LYS 13 - HA ASP 53 lone 8 100 - 8 - 1.8/1597=2, 1611/3.0=1 HG3 GLN 86 - HA ASP 53 lone 5 85 - 6 - 6671/3.0=1 HG3 GLN 86 - HA GLU 110 lone 4 43 - 10 - 3.0/3058=2, 3364/3.0=2 HG3 GLN 81 - HA ASP 53 lone 3 95 - 3 - HB3 ASN 20 - HA ASP 53 lone 3 73 - 4 - HB2 ASP 65 - HA ASP 53 lone 2 87 - 3 - HE3 LYS 98 - HA ASP 53 lone 1 70 - 2 - HE2 LYS 98 - HA ASP 53 lone 1 63 - 2 - HE3 LYS 13 - HA GLU 110 lone 1 58 - 1 - HG3 GLN 49 - HA GLU 110 lone 1 39 - 2 - HG3 GLN 81 - HA GLU 110 lone 0 51 - 1 - HB3 TYR 39 - HA GLU 110 lone 0 39 - 1 - HB2 ASP 65 - HA GLU 110 lone 0 44 - 1 - HB3 ASN 20 - HA GLU 110 lone 0 36 - 0 - HE3 LYS 98 - HA GLU 110 lone 0 33 - 0 - HE2 LYS 98 - HA GLU 110 lone 0 30 - 0 - Peak 1597 from cnoeabs.peaks (2.56, 4.10, 57.09 ppm; 3.32 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ASP 53 + HA ASP 53 OK 100 100 - 100 - 3.0=100 HB3 ASP 53 - HA GLU 110 OK 14 58 - 25 - 1610=6, 1.8/1604=4...(12) HG3 GLU 75 - HA ASP 53 poor 9 85 - 11 - 6683/3.6=5, 6672/3.0=3 HE2 LYS 13 - HA ASP 53 lone 7 73 - 9 - 1.8/1596=2, 6672/3.0=2 HB2 ASP 46 - HA ASP 53 lone 5 91 - 6 - 6672/3.0=2 HG3 GLU 75 - HA GLU 110 lone 1 43 - 1 - HE2 LYS 13 - HA GLU 110 lone 0 36 - 1 - HB2 ASP 46 - HA GLU 110 lone 0 47 - 1 - Peak 1598 from cnoeabs.peaks (7.64, 4.10, 57.09 ppm; 3.92 A): 1 out of 14 assignments used, quality = 1.00: * H GLU 54 + HA ASP 53 OK 100 100 - 100 - 3.6=100 H LYS 84 - HA ASP 53 OK 15 91 - 17 - 6673/3.0=5, 6681=4...(4) H GLU 54 - HA GLU 110 OK 11 58 - 18 - 6681=4, 4.5/1610=3...(6) HE22 GLN 96 - HA ASP 53 lone 7 100 - 7 - 1613/3.0=2, 6673/3.0=1 HD21 ASN 108 - HA ASP 53 lone 7 100 - 6 - 1613/3.0=1, 1607/3.0=1...(4) HD21 ASN 20 - HA ASP 53 lone 6 100 - 6 - 1613/3.0=1, 1607/3.0=1 H GLU 94 - HA ASP 53 lone 5 99 - 5 - 6673/3.0=1, 1613/3.0=1 HE21 GLN 19 - HA ASP 53 lone 5 100 - 5 - 1613/3.0=1, 1607/3.0=1 HE22 GLN 96 - HA GLU 110 lone 3 58 - 5 - H LYS 84 - HA GLU 110 lone 2 47 - 4 - H GLU 94 - HA GLU 110 lone 1 56 - 2 - HD21 ASN 108 - HA GLU 110 lone 1 58 - 1 - HD21 ASN 20 - HA GLU 110 lone 1 58 - 1 - HE21 GLN 19 - HA GLU 110 lone 1 57 - 1 - Peak 1599 from cnoeabs.peaks (8.54, 4.10, 57.09 ppm; 4.05 A): 3 out of 12 assignments used, quality = 0.61: * H GLU 56 + HA ASP 53 OK 41 100 - 42 - 6713/3.6=11, 6712=10...(8) H GLU 56 + HA GLU 110 OK 23 58 - 41 - 6712=8, 4.0/1718=7...(12) H ILE 67 + HA ASP 53 OK 13 100 - 13 - 6690/3.6=4 H ILE 67 - HA GLU 110 poor 7 57 - 13 - 6881/3.0=2, 9752/3.6=1...(6) H VAL 14 - HA ASP 53 lone 5 100 - 5 - 6690/3.6=2 H ILE 28 - HA ASP 53 lone 4 84 - 4 - 6690/3.6=2 H ASP 46 - HA ASP 53 lone 4 75 - 5 - 3.9/1597=1, 6690/3.6=1 H SER 9 - HA ASP 53 lone 4 61 - 6 - 4.6/6055=1 H ILE 28 - HA GLU 110 lone 3 42 - 6 - 6354/3.6=1 H VAL 14 - HA GLU 110 lone 2 58 - 3 - H ASP 46 - HA GLU 110 lone 1 37 - 2 - H SER 9 - HA GLU 110 lone 1 29 - 2 - Peak 1600 from cnoeabs.peaks (1.91, 4.10, 57.09 ppm; 3.22 A): 7 out of 20 assignments used, quality = 0.89: HB2 GLU 110 + HA GLU 110 OK 48 48 - 100 - 3.0=100 HB2 GLU 110 + HA ASP 53 OK 30 92 - 33 - 3051=7, 1.8/1601=5...(13) * HB2 GLU 56 + HA ASP 53 OK 26 100 - 26 - 4.0/1599=6, 1.8/1718=5...(6) HB2 GLU 56 + HA GLU 110 OK 24 58 - 42 - 1710=7, 1.8/1718=7...(17) HG3 GLU 56 + HA ASP 53 OK 20 96 - 21 - 3.0/1718=4, 9529=4...(5) HG3 PRO 35 + HA GLU 110 OK 20 55 - 36 - 3066/3.6=4, 3073/3.6=4...(18) HG3 GLU 56 + HA GLU 110 OK 19 52 - 37 - 3.0/1718=5, 9529=5...(14) HB3 LEU 70 - HA ASP 53 lone 5 68 - 8 - ~9843=2, ~2202=1...(4) HB3 GLU 63 - HA GLU 110 poor 5 39 - 12 - ~3062=1, ~3055=1...(5) HG3 PRO 35 - HA ASP 53 lone 4 99 - 4 - HG3 PRO 43 - HA GLU 110 lone 2 54 - 4 - HB3 GLN 96 - HA ASP 53 lone 2 61 - 3 - HB3 GLU 63 - HA ASP 53 lone 2 79 - 2 - HG3 PRO 43 - HA ASP 53 lone 2 98 - 2 - HB3 GLN 96 - HA GLU 110 lone 2 29 - 6 - HB3 LEU 70 - HA GLU 110 lone 1 32 - 4 - ~9902=1 HB3 GLU 101 - HA ASP 53 lone 1 71 - 2 - HB3 ARG 44 - HA GLU 110 lone 1 42 - 2 - HB3 ARG 44 - HA ASP 53 lone 1 84 - 1 - HB3 GLU 101 - HA GLU 110 lone 0 34 - 1 - Peak 1601 from cnoeabs.peaks (1.83, 4.10, 57.09 ppm; 3.40 A): 5 out of 20 assignments used, quality = 0.88: HB3 GLU 110 + HA GLU 110 OK 58 58 - 100 - 3.0=100 HB3 GLU 110 + HA ASP 53 OK 36 100 - 37 - 3058=7, 1.8/3051=6...(14) * HB3 GLU 56 + HA ASP 53 OK 29 100 - 30 - 1718=6, 4.0/1599=6...(6) HB3 GLU 56 + HA GLU 110 OK 26 58 - 46 - 1718=8, 1.8/1710=7...(16) HB3 GLN 86 + HA GLU 110 OK 12 58 - 21 - 3058=4, 3053/3.0=2...(8) HB2 LEU 17 - HA ASP 53 poor 9 84 - 11 - ~465=1, 457/3.0=1 HB3 GLN 86 - HA ASP 53 lone 8 100 - 8 - 3058=1 HB ILE 67 - HA GLU 110 poor 7 47 - 14 - 3067/3.6=2, 3074/3.6=2...(5) HB ILE 67 - HA ASP 53 lone 6 91 - 7 - 4.0/1599=2 HB VAL 76 - HA ASP 53 lone 5 98 - 5 - 2405/3.0=1 HB VAL 76 - HA GLU 110 lone 5 54 - 8 - 2405/2.9=2 HB VAL 29 - HA GLU 110 lone 4 49 - 9 - 3067/3.6=1, 3053/3.0=1 HB2 GLN 89 - HA GLU 110 lone 3 42 - 8 - 3499/2.9=1, ~3508=1 HB3 LEU 12 - HA GLU 110 lone 3 38 - 9 - HB VAL 103 - HA ASP 53 lone 3 63 - 5 - HB3 LEU 12 - HA ASP 53 lone 3 77 - 4 - HB2 LEU 17 - HA GLU 110 lone 2 42 - 4 - HB VAL 103 - HA GLU 110 lone 1 30 - 5 - HB VAL 29 - HA ASP 53 lone 1 93 - 1 - HB2 GLN 89 - HA ASP 53 lone 1 84 - 1 - Peak 1602 from cnoeabs.peaks (3.70, 2.48, 39.72 ppm; 4.42 A): 6 out of 18 assignments used, quality = 0.82: * HA GLN 50 + HB2 ASP 53 OK 53 100 - 53 - 1400/1.8=27, 1399=15...(8) HA GLN 50 + HB3 TYR 39 OK 26 78 - 33 - 6471/4.0=7, 1399=7...(10) HB3 SER 38 + HB3 TYR 39 OK 18 78 - 23 - 1094/4.0=20, ~10741=2 HA LEU 55 + HB2 ASP 53 OK 16 99 - 16 - 1608/1.8=5, 6657/4.0=4...(4) HA LEU 83 + HB2 ASP 53 OK 14 98 - 15 - 1608/1.8=4, 3.6/1607=3...(5) HA GLN 96 + HB2 ASP 53 OK 11 100 - 11 - 1608/1.8=3, 10960/4.5=3 HD2 PRO 35 - HB2 ASP 53 lone 10 100 - 10 - 1608/1.8=3, 6657/4.0=1, ~10437=1 HB3 SER 38 - HB2 ASP 53 lone 7 100 - 7 - 4.6/6474=2, 1608/1.8=2 HD2 PRO 35 - HB3 TYR 39 lone 7 78 - 9 - 6471/4.0=1, ~5549=1 HA GLU 63 - HB2 ASP 53 lone 5 85 - 5 - 1608/1.8=1, 6657/4.0=1 HB3 PHE 79 - HB3 TYR 39 lone 4 50 - 8 - ~1102=1, 6471/4.0=1...(4) HB3 PHE 79 - HB2 ASP 53 lone 3 73 - 3 - HA LEU 83 - HB3 TYR 39 lone 2 74 - 3 - HA GLN 96 - HB3 TYR 39 lone 2 78 - 3 - HA LEU 55 - HB3 TYR 39 lone 2 76 - 3 - HA GLU 63 - HB3 TYR 39 lone 2 60 - 3 - ~10354=1 HA2 GLY 97 - HB2 ASP 53 lone 1 71 - 2 - HA2 GLY 97 - HB3 TYR 39 lone 1 49 - 1 - Peak 1603 from cnoeabs.peaks (8.38, 2.48, 39.72 ppm; 3.69 A): 3 out of 14 assignments used, quality = 0.90: * H ASP 53 + HB2 ASP 53 OK 87 100 - 87 - 4.0=79, 6672/1.8=28...(4) H GLU 110 + HB2 ASP 53 OK 14 79 - 18 - 2.9/1604=4, 1609/1.8=4...(6) H ASP 18 + HB2 ASP 53 OK 12 96 - 12 - 6672/1.8=4, 6671=3...(4) H ASP 53 - HB3 TYR 39 poor 9 78 - 12 - 3.0/1604=3, 4.0/1606=3...(4) H ALA 73 - HB2 ASP 53 lone 6 100 - 6 - 1609/1.8=2, 6680/4.5=1 H VAL 103 - HB2 ASP 53 lone 4 99 - 4 - 1609/1.8=1 H TRP 48 - HB2 ASP 53 lone 2 79 - 3 - H ASP 18 - HB3 TYR 39 lone 2 71 - 3 - H ILE 77 - HB2 ASP 53 lone 1 61 - 2 - H ALA 73 - HB3 TYR 39 lone 1 78 - 1 - H VAL 103 - HB3 TYR 39 lone 1 75 - 1 - H GLU 110 - HB3 TYR 39 lone 1 55 - 1 - H TRP 48 - HB3 TYR 39 lone 0 55 - 1 - H ILE 77 - HB3 TYR 39 lone 0 41 - 1 - Peak 1604 from cnoeabs.peaks (4.10, 2.48, 39.72 ppm; 3.64 A): 1 out of 10 assignments used, quality = 1.00: * HA ASP 53 + HB2 ASP 53 OK 100 100 - 100 - 3.0=100 HA GLU 110 - HB2 ASP 53 OK 24 85 - 28 - 1610/1.8=6, 1596=4...(12) HA ASP 53 - HB3 TYR 39 OK 19 78 - 24 - 1596=4, ~10437=4...(12) HA LYS 58 - HB2 ASP 53 OK 13 100 - 13 - 1610/1.8=3, 6681/4.5=2...(6) HA VAL 6 - HB2 ASP 53 OK 10 100 - 10 - 1610/1.8=2, 6670/4.0=1, ~10437=1 HB THR 8 - HB2 ASP 53 lone 3 92 - 4 - HA LYS 58 - HB3 TYR 39 lone 1 78 - 2 - HA GLU 110 - HB3 TYR 39 lone 1 60 - 1 - HA VAL 6 - HB3 TYR 39 lone 1 78 - 1 - HB THR 8 - HB3 TYR 39 lone 1 67 - 1 - Peak 1605 from cnoeabs.peaks (2.48, 2.48, 39.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 53 + HB2 ASP 53 OK 100 100 - 100 HB3 TYR 39 + HB3 TYR 39 OK 55 55 - 100 Peak 1606 from cnoeabs.peaks (2.56, 2.48, 39.72 ppm; 2.98 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ASP 53 + HB2 ASP 53 OK 100 100 - 100 - 1.8=100 HB3 ASP 53 - HB3 TYR 39 OK 13 78 - 17 - 10437/1.8=3, ~1105=2...(8) HG3 GLU 75 - HB2 ASP 53 lone 7 85 - 8 - 6683/4.5=3, 6672/4.0=1 HE2 LYS 13 - HB2 ASP 53 lone 6 73 - 8 - 327=2, 1597/3.0=1 HB2 ASP 46 - HB2 ASP 53 lone 4 91 - 4 - HE2 LYS 13 - HB3 TYR 39 lone 3 50 - 5 - HB2 ASP 46 - HB3 TYR 39 lone 1 65 - 1 - HG3 GLU 75 - HB3 TYR 39 lone 1 60 - 1 - Peak 1607 from cnoeabs.peaks (7.64, 2.48, 39.72 ppm; 3.96 A): 2 out of 14 assignments used, quality = 0.86: * H GLU 54 + HB2 ASP 53 OK 83 100 - 83 - 4.5=67, 6683/1.8=23...(4) H LYS 84 + HB2 ASP 53 OK 16 91 - 18 - 1613/1.8=5, 6682=4...(5) H GLU 54 - HB3 TYR 39 poor 8 78 - 10 - 3.6/1604=3, 4.5/1606=2...(4) HD21 ASN 20 - HB2 ASP 53 lone 7 100 - 7 - 1613/1.8=2, 1598/3.0=1 HE22 GLN 96 - HB2 ASP 53 lone 7 100 - 7 - 1613/1.8=2, 1598/3.0=1 HD21 ASN 108 - HB2 ASP 53 lone 6 100 - 6 - 1613/1.8=2, 1598/3.0=1 HE21 GLN 19 - HB2 ASP 53 lone 5 100 - 5 - 1613/1.8=1 H GLU 94 - HB2 ASP 53 lone 5 99 - 5 - 1613/1.8=1, 6673/4.0=1 HE21 GLN 19 - HB3 TYR 39 lone 4 77 - 5 - ~9203=2, 1.7/9204=1 HD21 ASN 108 - HB3 TYR 39 lone 2 78 - 3 - ~9203=1 H GLU 94 - HB3 TYR 39 lone 2 76 - 2 - 11019/11027=1 H LYS 84 - HB3 TYR 39 lone 2 65 - 2 - HE22 GLN 96 - HB3 TYR 39 lone 1 78 - 2 - HD21 ASN 20 - HB3 TYR 39 lone 1 78 - 1 - Peak 1608 from cnoeabs.peaks (3.70, 2.56, 39.72 ppm; 4.59 A): 4 out of 9 assignments used, quality = 0.72: * HA GLN 50 + HB3 ASP 53 OK 57 100 - 57 - 1400=31, 1398/4.0=15...(7) HA LEU 55 + HB3 ASP 53 OK 15 99 - 16 - 6657/4.0=4, ~6695=4...(4) HA LEU 83 + HB3 ASP 53 OK 14 98 - 15 - 3.6/1613=4, 1602/1.8=3...(5) HA GLN 96 + HB3 ASP 53 OK 10 100 - 10 - 10960/4.5=3, 1602/1.8=2...(4) HD2 PRO 35 - HB3 ASP 53 lone 10 100 - 10 - 1602/1.8=2, 2.3/10437=2 HB3 SER 38 - HB3 ASP 53 lone 5 100 - 5 - 1602/1.8=2, 6657/4.0=2 HA GLU 63 - HB3 ASP 53 lone 4 85 - 5 - 6657/4.0=1, 1602/1.8=1 HB3 PHE 79 - HB3 ASP 53 lone 2 73 - 3 - HA2 GLY 97 - HB3 ASP 53 lone 1 71 - 2 - Peak 1609 from cnoeabs.peaks (8.38, 2.56, 39.72 ppm; 3.78 A): 3 out of 7 assignments used, quality = 0.93: * H ASP 53 + HB3 ASP 53 OK 90 100 - 90 - 4.0=85, 1603/1.8=24...(4) H GLU 110 + HB3 ASP 53 OK 13 79 - 17 - 2.9/1610=5, 1603/1.8=4...(6) H ASP 18 + HB3 ASP 53 OK 13 96 - 13 - 6672=4, 1603/1.8=3...(4) H ALA 73 - HB3 ASP 53 lone 6 100 - 6 - 1603/1.8=2, 6680/4.5=1 H VAL 103 - HB3 ASP 53 lone 4 99 - 4 - 1603/1.8=1 H TRP 48 - HB3 ASP 53 lone 2 79 - 3 - H ILE 77 - HB3 ASP 53 lone 2 61 - 2 - Peak 1610 from cnoeabs.peaks (4.10, 2.56, 39.72 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: * HA ASP 53 + HB3 ASP 53 OK 100 100 - 100 - 3.0=100 HA GLU 110 - HB3 ASP 53 OK 25 85 - 30 - 1604/1.8=5, 1597=5...(13) HA LYS 58 - HB3 ASP 53 OK 13 100 - 13 - 1604/1.8=3, 6681/4.5=3...(6) HA VAL 6 - HB3 ASP 53 OK 11 100 - 10 - 1604/1.8=2, 3.0/10437=2 HB THR 8 - HB3 ASP 53 lone 3 92 - 4 - Peak 1611 from cnoeabs.peaks (2.48, 2.56, 39.72 ppm; 2.97 A): 1 out of 10 assignments used, quality = 1.00: * HB2 ASP 53 + HB3 ASP 53 OK 100 100 - 100 - 1.8=100 HB3 TYR 39 - HB3 ASP 53 OK 13 79 - 17 - 1.8/10437=3, ~1105=2...(8) HG3 GLN 49 - HB3 ASP 53 poor 10 79 - 12 - 2.9/9370=2, 2.9/9372=2...(4) HE3 LYS 13 - HB3 ASP 53 lone 8 100 - 8 - 337=2, 1596/3.0=1 HG3 GLN 86 - HB3 ASP 53 lone 4 85 - 4 - HG3 GLN 81 - HB3 ASP 53 lone 3 95 - 3 - HB3 ASN 20 - HB3 ASP 53 lone 3 73 - 3 - HB2 ASP 65 - HB3 ASP 53 lone 2 87 - 2 - HE3 LYS 98 - HB3 ASP 53 lone 1 70 - 2 - HE2 LYS 98 - HB3 ASP 53 lone 1 63 - 1 - Peak 1612 from cnoeabs.peaks (2.56, 2.56, 39.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 53 + HB3 ASP 53 OK 100 100 - 100 Peak 1613 from cnoeabs.peaks (7.64, 2.56, 39.72 ppm; 4.13 A): 2 out of 7 assignments used, quality = 0.90: * H GLU 54 + HB3 ASP 53 OK 88 100 - 88 - 4.5=77, 1607/1.8=22...(4) H LYS 84 + HB3 ASP 53 OK 19 91 - 21 - 6683=5, 6673/4.0=5...(5) HE22 GLN 96 - HB3 ASP 53 lone 8 100 - 8 - 1607/1.8=2, 5.4/1608=1...(4) HD21 ASN 20 - HB3 ASP 53 lone 7 100 - 7 - 1607/1.8=2, 1598/3.0=1 HD21 ASN 108 - HB3 ASP 53 lone 6 100 - 6 - 1607/1.8=2, 1598/3.0=1 H GLU 94 - HB3 ASP 53 lone 5 99 - 6 - 1607/1.8=1, 6673/4.0=1 HE21 GLN 19 - HB3 ASP 53 lone 5 100 - 5 - 1607/1.8=1 Peak 1614 from cnoeabs.peaks (7.64, 4.04, 58.78 ppm; 3.18 A): 1 out of 7 assignments used, quality = 1.00: * H GLU 54 + HA GLU 54 OK 100 100 - 100 - 3.0=100 H GLU 94 - HA GLU 54 OK 36 99 - 37 - 7178=6, 1646/3.9=4...(16) HE22 GLN 96 - HA GLU 54 OK 17 100 - 17 - 4.6/2650=2, 4.6/2640=2...(6) H LYS 84 - HA GLU 54 OK 13 91 - 14 - 6684=4, 6696/3.6=2...(4) HD21 ASN 108 - HA GLU 54 lone 7 100 - 7 - 1.7/1621=1 HE21 GLN 19 - HA GLU 54 lone 4 100 - 4 - HD21 ASN 20 - HA GLU 54 lone 3 100 - 3 - Peak 1615 from cnoeabs.peaks (4.04, 4.04, 58.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + HA GLU 54 OK 100 100 - 100 Peak 1616 from cnoeabs.peaks (1.96, 4.04, 58.78 ppm; 3.17 A): 1 out of 19 assignments used, quality = 1.00: * HB2 GLU 54 + HA GLU 54 OK 100 100 - 100 - 3.0=100 HG13 ILE 90 - HA GLU 54 OK 39 100 - 39 - 1.8/1617=6, 1625=5...(14) HB2 GLU 94 - HA GLU 54 OK 38 88 - 44 - 1.8/1617=7, 1625=5...(17) HB ILE 90 - HA GLU 54 OK 24 77 - 31 - 3.0/1617=4, 3.0/1625=3...(6) HB3 GLU 101 - HA GLU 54 OK 20 99 - 21 - 1.8/1618=4, 1625=3...(9) HG3 PRO 100 - HA GLU 54 OK 11 100 - 11 - 2.3/1618=2, ~10175=1 HG2 PRO 100 - HA GLU 54 OK 11 100 - 11 - 2.3/1618=2, ~10175=1 HB2 GLN 72 - HA GLU 54 OK 10 68 - 15 - 4.5/9454=2, 1.8/1619=2...(4) HB3 GLU 63 - HA GLU 54 lone 8 97 - 8 - 1625=1 HB3 LEU 70 - HA GLU 54 lone 8 99 - 8 - 6698/3.6=2, 2.9/1622=1 HB3 PRO 100 - HA GLU 54 poor 7 61 - 12 - 1.8/1618=2, ~10175=1 HB VAL 69 - HA GLU 54 lone 5 96 - 5 - HB3 GLN 19 - HA GLU 54 lone 4 88 - 5 - HB2 GLN 27 - HA GLU 54 lone 4 94 - 4 - 4.6/8564=1 HB3 GLN 89 - HA GLU 54 lone 4 100 - 4 - HB3 GLN 27 - HA GLU 54 lone 4 91 - 4 - 4.6/8564=1 HB2 LYS 31 - HA GLU 54 lone 2 90 - 2 - HB VAL 6 - HA GLU 54 lone 2 63 - 3 - HG3 PRO 43 - HA GLU 54 lone 2 75 - 3 - Peak 1617 from cnoeabs.peaks (2.14, 4.04, 58.78 ppm; 3.01 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 54 + HA GLU 54 OK 100 100 - 100 - 3.0=100 HB3 GLU 94 - HA GLU 54 OK 40 100 - 40 - 1633=6, 1.8/1616=4...(13) HG12 ILE 90 - HA GLU 54 OK 36 99 - 36 - 1633=6, 1.8/1616=4...(11) HG2 GLU 94 - HA GLU 54 OK 35 100 - 35 - 2609/3.0=5, 1.8/1619=4...(11) HG3 GLU 63 - HA GLU 54 lone 4 79 - 5 - HG2 GLU 63 - HA GLU 54 lone 4 77 - 5 - HG2 GLU 110 - HA GLU 54 lone 2 90 - 2 - Peak 1618 from cnoeabs.peaks (2.35, 4.04, 58.78 ppm; 3.39 A): 4 out of 10 assignments used, quality = 0.95: * HG2 GLU 54 + HA GLU 54 OK 88 100 - 88 - 3.9=64, 1.8/1647=21...(25) HG2 GLU 75 + HA GLU 54 OK 31 82 - 38 - 1.8/2384=9, 1640=6...(11) HB2 GLU 101 + HA GLU 54 OK 22 99 - 23 - 1.8/1616=3, 2846/3.0=2...(7) HB2 PRO 100 + HA GLU 54 OK 12 88 - 14 - 10175/3.0=2, 1650/3.9=1...(5) HB3 LEU 17 - HA GLU 54 lone 8 96 - 8 - 1650/3.9=1, 6687/3.0=1 HB2 GLN 81 - HA GLU 54 lone 7 99 - 7 - 4.6/1620=1 HG2 GLU 56 - HA GLU 54 lone 6 61 - 9 - 5.2/8564=5, 6737/6730=1 HB3 ASP 26 - HA GLU 54 lone 3 91 - 3 - HB2 ASP 26 - HA GLU 54 lone 3 84 - 3 - HB2 PHE 41 - HA GLU 54 lone 1 63 - 2 - Peak 1619 from cnoeabs.peaks (2.26, 4.04, 58.78 ppm; 3.18 A): 4 out of 16 assignments used, quality = 0.95: * HG3 GLU 54 + HA GLU 54 OK 81 100 - 81 - 3.9=53, 1.8/1618=16...(17) HB2 GLU 75 + HA GLU 54 OK 35 99 - 35 - 3.0/2384=6, 2362=4...(13) HB3 GLU 75 + HA GLU 54 OK 34 99 - 35 - 3.0/2384=6, 2362=4...(13) HG3 GLU 94 + HA GLU 54 OK 34 99 - 34 - 1.8/1617=6, 3.0/1617=5...(11) HG2 GLN 96 - HA GLU 54 OK 16 100 - 16 - 3.0/2650=2, 3.0/2640=2...(8) HG2 GLU 101 - HA GLU 54 OK 15 91 - 17 - 3.0/1618=3, 3.0/1616=2 HG3 GLU 101 - HA GLU 54 OK 15 90 - 17 - 3.0/1618=3, 3.0/1616=2 HB3 GLN 72 - HA GLU 54 OK 14 95 - 15 - 4.5/9454=2, 2370=2...(4) HG2 GLN 72 - HA GLU 54 poor 9 71 - 12 - 3.5/9454=2, 3.5/1621=2 HB3 GLN 49 - HA GLU 54 lone 9 99 - 9 - HB2 GLN 19 - HA GLU 54 lone 5 100 - 4 - HG2 GLN 89 - HA GLU 54 lone 4 96 - 4 - HB2 GLN 86 - HA GLU 54 lone 3 100 - 3 - HG3 GLN 89 - HA GLU 54 lone 3 85 - 3 - HG2 GLN 86 - HA GLU 54 lone 2 87 - 3 - HG2 GLN 49 - HA GLU 54 lone 2 63 - 4 - Peak 1620 from cnoeabs.peaks (8.44, 4.04, 58.78 ppm; 3.73 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 55 + HA GLU 54 OK 100 100 - 100 - 3.6=100 H ASN 78 - HA GLU 54 OK 39 99 - 40 - 6697=8, 4.1/2477=5...(14) H ASP 82 - HA GLU 54 OK 14 94 - 14 - 6689/3.0=2, 10393/3.9=2...(6) H THR 74 - HA GLU 54 OK 13 75 - 18 - 4.0/8339=3, 4.6/7060=3...(7) H ALA 22 - HA GLU 54 lone 9 97 - 9 - 6689/3.0=1, 1652/3.9=1 H TRP 48 - HA GLU 54 lone 5 79 - 6 - 3.6/1622=1 H HIS 7 - HA GLU 54 lone 4 75 - 5 - 6689/3.0=1 Peak 1621 from cnoeabs.peaks (6.98, 4.04, 58.78 ppm; 3.89 A): 3 out of 8 assignments used, quality = 0.87: * H ALA 57 + HA GLU 54 OK 75 100 - 76 - 6730=36, 2.9/1744=30...(13) H LYS 58 + HA GLU 54 OK 33 73 - 45 - 3.7/1744=25, 4.5/6730=15...(8) HE21 GLN 72 + HA GLU 54 OK 19 91 - 21 - 1.7/9454=5, 9453/3.0=3...(9) HD22 ASN 108 - HA GLU 54 lone 7 88 - 8 - 1.7/1614=2, 9453/3.0=1 H ILE 61 - HA GLU 54 lone 6 100 - 6 - 6709/3.6=2, 1745/1744=1 HZ3 TRP 48 - HA GLU 54 lone 3 59 - 6 - 2.4/9454=2 QE PHE 41 - HA GLU 54 lone 3 99 - 3 - HD2 HIS 7 - HA GLU 54 lone 2 90 - 2 - Peak 1622 from cnoeabs.peaks (1.44, 4.04, 58.78 ppm; 3.11 A): 1 out of 13 assignments used, quality = 0.65: * QB ALA 57 + HA GLU 54 OK 65 100 - 65 - 1744=40, 2.9/6730=14...(12) HG13 ILE 11 - HA GLU 54 lone 8 93 - 9 - 8755/3.9=1, 9473/3.0=1 HG3 LYS 58 - HA GLU 54 lone 6 85 - 7 - 5.0/1621=2, 6740/6730=1 HG LEU 70 - HA GLU 54 lone 6 97 - 6 - HB ILE 77 - HA GLU 54 lone 6 92 - 6 - 4.5/1620=3, 2437/3.6=2 HB2 LEU 36 - HA GLU 54 lone 5 95 - 6 - QB ALA 47 - HA GLU 54 lone 4 97 - 4 - 9283/3.6=2 HB2 LEU 109 - HA GLU 54 lone 3 65 - 4 - HG2 LYS 31 - HA GLU 54 lone 2 94 - 2 - QB ALA 45 - HA GLU 54 lone 1 82 - 2 - HG2 PRO 43 - HA GLU 54 lone 1 59 - 2 - HD2 LYS 13 - HA GLU 54 lone 1 63 - 1 - HD3 LYS 13 - HA GLU 54 lone 1 63 - 1 - Peak 1623 from cnoeabs.peaks (3.47, 1.96, 29.33 ppm; 3.90 A): 11 out of 36 assignments used, quality = 0.95: HA ALA 95 + HG13 ILE 90 OK 54 99 - 55 - 8522/2.1=18, ~10124=10...(11) HA ARG 66 + HB3 GLU 63 OK 29 93 - 31 - ~1962=7, ~6851=4, 2031=4...(11) HA ALA 95 + HB2 GLU 94 OK 27 82 - 33 - ~7194=7, ~7193=7...(7) * HA LEU 51 + HB2 GLU 54 OK 25 100 - 25 - 1449/1.8=6, 1447/4.0=6...(7) HA GLN 49 + HB2 GLU 54 OK 21 97 - 22 - 1449/1.8=4, 9461/3.0=3...(6) HA ALA 95 + HB2 GLU 54 OK 20 100 - 20 - 9461/3.0=3, 1631/1.8=3...(8) HA ARG 66 + HB2 GLU 54 OK 16 98 - 16 - 6692/4.6=3, 6677/4.0=3...(6) HA ARG 66 + HG13 ILE 90 OK 14 97 - 14 - 10681/2.1=3, 2031=2...(4) HA GLN 49 + HB2 GLU 94 OK 14 77 - 18 - 1449/1.8=3, 1449/3.0=2...(6) HA LEU 51 + HG13 ILE 90 OK 13 100 - 13 - 1449/1.8=3, 10681/2.1=3, 1448=1 HA LEU 51 + HB2 GLU 94 OK 13 83 - 16 - 1449/1.8=3, 7196/4.2=3...(5) HB2 SER 38 - HB2 GLU 54 lone 9 93 - 10 - 9461/3.0=2, 9460/3.0=2...(5) HA GLN 49 - HG13 ILE 90 lone 9 96 - 9 - 10681/2.1=2, 1449/1.8=2 HA GLN 49 - HB2 GLN 72 poor 7 61 - 11 - 1349/1.8=1, 8317/4.6=1 HB3 TRP 80 - HG13 ILE 90 lone 6 100 - 6 - 10681/2.1=2, ~11289=1 HA ARG 66 - HB2 GLU 94 lone 6 79 - 7 - 7196/4.2=1, 2031=1 HB3 TRP 80 - HB2 GLU 54 lone 6 100 - 6 - HA GLN 49 - HB3 GLU 101 lone 5 95 - 5 - HA LEU 51 - HB2 GLN 72 lone 5 67 - 8 - 8317/4.6=1 HA GLN 49 - HB3 GLU 63 lone 5 92 - 5 - HA LEU 51 - HB3 GLU 63 lone 4 97 - 4 - HA ALA 95 - HB2 GLN 72 lone 4 66 - 6 - ~2280=1, 2.9/7192=1 HB3 TRP 80 - HB3 GLU 101 lone 3 99 - 3 - 2539/4.0=2 HB3 TRP 80 - HB2 GLU 94 lone 3 83 - 4 - 7196/4.2=2 HA LEU 51 - HB3 GLU 101 lone 3 99 - 3 - HA ARG 66 - HB2 GLN 72 lone 3 63 - 4 - HB2 SER 38 - HG13 ILE 90 lone 2 92 - 3 - HA ALA 95 - HB3 GLU 63 lone 2 96 - 2 - HA ARG 66 - HB3 GLU 101 lone 2 96 - 2 - HA ALA 95 - HB3 GLU 101 lone 2 98 - 2 - HB3 TRP 80 - HB3 GLU 63 lone 2 96 - 2 - HB2 SER 38 - HB2 GLU 94 lone 2 72 - 3 - HB2 SER 38 - HB3 GLU 63 lone 2 87 - 2 - HB2 SER 38 - HB3 GLU 101 lone 1 90 - 1 - HB2 SER 38 - HB2 GLN 72 lone 1 57 - 2 - HB3 TRP 80 - HB2 GLN 72 lone 1 66 - 1 - Peak 1624 from cnoeabs.peaks (7.64, 1.96, 29.33 ppm; 3.13 A): 4 out of 42 assignments used, quality = 0.95: * H GLU 54 + HB2 GLU 54 OK 71 100 - 71 - 4.0=46, 6686/1.8=12...(11) H GLU 94 + HB2 GLU 94 OK 61 81 - 76 - 3.9=53, 7183/1.8=13...(11) H GLU 94 + HB2 GLU 54 OK 33 99 - 34 - 7183/1.8=6, 1646/3.0=5...(12) H GLU 94 + HG13 ILE 90 OK 31 99 - 32 - 10108/2.1=8, 7183/1.8=5...(13) H GLU 54 - HB2 GLU 94 OK 26 83 - 32 - 6686/1.8=6, 6685=5...(10) H GLU 54 - HG13 ILE 90 OK 23 100 - 23 - 6686/1.8=4, 6685=4...(9) HE22 GLN 96 - HB2 GLU 54 OK 12 100 - 12 - 1614/3.0=2, 1646/3.0=2...(4) H GLU 54 - HB3 GLU 101 OK 12 99 - 12 - 6687/1.8=2, 6685=2...(4) H LYS 84 - HB2 GLU 54 OK 11 91 - 12 - 6685=2, 6684/3.0=2...(6) H GLU 94 - HB2 GLN 72 poor 9 65 - 14 - 7181=2, 7184/1.8=2...(6) H LYS 84 - HB2 GLU 94 poor 8 70 - 12 - 7190/4.2=2, 6686/1.8=2...(6) HE22 GLN 96 - HB2 GLU 94 lone 7 83 - 9 - 2588/3.0=2, 2609/3.0=1...(4) H GLU 54 - HB2 GLN 72 poor 7 67 - 11 - 6685=1, 9452/4.5=1, 9453/4.5=1 H LYS 84 - HG13 ILE 90 lone 7 90 - 7 - 6685=1 H GLU 54 - HB3 GLU 63 lone 6 97 - 7 - 6685=1 H LYS 84 - HB3 GLU 63 lone 6 85 - 7 - 7460/4.0=1, 4.9/10574=1, 6685=1 HD21 ASN 108 - HB2 GLU 54 lone 6 100 - 5 - HE21 GLN 19 - HB2 GLU 54 lone 5 100 - 5 - HE22 GLN 96 - HB3 GLU 63 lone 5 97 - 5 - H GLU 94 - HB3 GLU 101 lone 4 97 - 4 - HE21 GLN 19 - HB2 GLU 94 lone 4 82 - 5 - HE21 GLN 19 - HB2 GLN 72 lone 4 66 - 6 - HE21 GLN 19 - HB3 GLU 101 lone 4 98 - 4 - HE22 GLN 96 - HB3 GLU 101 lone 4 99 - 4 - 11264/3.0=1 H LYS 84 - HB2 GLN 72 lone 3 55 - 6 - 6680/4.6=1, 4.9/10574=1 H GLU 94 - HB3 GLU 63 lone 3 95 - 3 - HD21 ASN 20 - HB2 GLU 54 lone 3 100 - 3 - HE22 GLN 96 - HB2 GLN 72 lone 3 67 - 4 - H LYS 84 - HB3 GLU 101 lone 2 88 - 3 - HE22 GLN 96 - HG13 ILE 90 lone 2 100 - 2 - HE21 GLN 19 - HG13 ILE 90 lone 2 99 - 2 - HD21 ASN 20 - HB2 GLU 94 lone 2 83 - 2 - HD21 ASN 108 - HB2 GLU 94 lone 2 83 - 2 - HD21 ASN 20 - HB3 GLU 101 lone 1 99 - 1 - HD21 ASN 20 - HG13 ILE 90 lone 1 100 - 1 - HD21 ASN 108 - HB2 GLN 72 lone 1 66 - 1 - HD21 ASN 108 - HG13 ILE 90 lone 1 100 - 1 - HE21 GLN 19 - HB3 GLU 63 lone 1 96 - 1 - HD21 ASN 20 - HB3 GLU 63 lone 1 97 - 1 - HD21 ASN 108 - HB3 GLU 101 lone 1 99 - 1 - HD21 ASN 20 - HB2 GLN 72 lone 1 67 - 1 - HD21 ASN 108 - HB3 GLU 63 lone 1 96 - 1 - Peak 1625 from cnoeabs.peaks (4.04, 1.96, 29.33 ppm; 3.29 A): 1 out of 24 assignments used, quality = 1.00: * HA GLU 54 + HB2 GLU 54 OK 100 100 - 100 - 3.0=100 HA GLU 54 - HG13 ILE 90 OK 43 100 - 43 - 1617/1.8=6, 1616=6...(19) HA GLU 54 - HB2 GLU 94 OK 39 83 - 47 - 1617/1.8=7, 1616=6...(19) HA GLU 75 - HB2 GLU 54 OK 29 98 - 30 - 1647/3.0=5, 2354/3.0=4...(11) HA ALA 93 - HB2 GLU 94 OK 26 60 - 43 - ~10095=9, 3.6/7181=6...(10) HA GLU 54 - HB3 GLU 101 OK 22 99 - 22 - 1618/1.8=4, 1616=3...(9) HA ALA 93 - HB2 GLU 54 OK 18 81 - 22 - 1647/3.0=3, ~8518=3...(12) HA GLU 75 - HB2 GLN 72 OK 16 62 - 26 - ~2280=4, ~7053=3...(12) HA GLU 54 - HB2 GLN 72 OK 11 67 - 16 - 9454/4.5=2, 1619/1.8=2...(4) HA GLU 75 - HB3 GLU 101 OK 10 95 - 11 - 2354/1.8=2 HA GLU 75 - HB2 GLU 94 poor 9 78 - 12 - 1633/1.8=1, ~2615=1...(4) HA GLU 54 - HB3 GLU 63 lone 9 97 - 9 - 1616=1 HA ALA 93 - HG13 ILE 90 lone 7 80 - 9 - 3.6/7181=2, 4.7/2590=2...(4) HA GLU 75 - HG13 ILE 90 lone 4 97 - 4 - HA ALA 93 - HB3 GLU 63 lone 3 74 - 4 - HA ALA 93 - HB2 GLN 72 lone 2 47 - 3 - 3.6/7181=1, 4.7/2590=1 HA ALA 93 - HB3 GLU 101 lone 1 77 - 2 - HA GLU 75 - HB3 GLU 63 lone 1 93 - 1 - HA2 GLY 106 - HB2 GLU 54 lone 1 71 - 1 - HA2 GLY 106 - HB3 GLU 63 lone 0 66 - 1 - HA2 GLY 106 - HG13 ILE 90 lone 0 71 - 1 - HA2 GLY 106 - HB2 GLU 94 lone 0 52 - 1 - HA2 GLY 106 - HB3 GLU 101 lone 0 68 - 0 - HA2 GLY 106 - HB2 GLN 72 lone 0 40 - 0 - Peak 1626 from cnoeabs.peaks (1.96, 1.96, 29.33 ppm; diagonal): 5 out of 6 assignments used, quality = 1.00: * HB2 GLU 54 + HB2 GLU 54 OK 100 100 - 100 HG13 ILE 90 + HG13 ILE 90 OK 100 100 - 100 HB3 GLU 101 + HB3 GLU 101 OK 97 97 - 100 HB3 GLU 63 + HB3 GLU 63 OK 92 92 - 100 HB2 GLU 94 + HB2 GLU 94 OK 67 67 - 100 HB2 GLN 72 - HB2 GLN 72 OK 38 38 - 100 Peak 1627 from cnoeabs.peaks (2.14, 1.96, 29.33 ppm; 2.40 A): 6 out of 42 assignments used, quality = 1.00: * HB3 GLU 54 + HB2 GLU 54 OK 100 100 - 100 - 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 99 99 - 100 - 1.8=100 HB3 GLU 94 + HB2 GLU 94 OK 82 82 - 100 - 1.8=100 HG2 GLU 94 + HB2 GLU 94 OK 57 83 - 69 - 3.0=51, 2610/3.0=9...(14) HG3 GLU 63 + HB3 GLU 63 OK 50 73 - 69 - 3.0=52, 1988/1.8=6...(14) HG2 GLU 63 + HB3 GLU 63 OK 49 71 - 69 - 3.0=52, 1988/1.8=6...(14) HG2 GLU 94 - HG13 ILE 90 OK 41 100 - 41 - 10115/2.1=9, 2611=4...(12) HB3 GLU 94 - HG13 ILE 90 OK 38 99 - 38 - ~10115=4, 1634=3...(15) HB3 GLU 94 - HB2 GLU 54 OK 27 100 - 27 - 1649/3.0=3, 1617/3.0=3...(8) HG12 ILE 90 - HB2 GLU 94 OK 27 81 - 33 - ~10115=4, 2620/3.0=3...(15) HG2 GLU 94 - HB2 GLU 54 OK 24 100 - 24 - 2614/3.0=3, 2611=3...(9) HB3 GLU 54 - HG13 ILE 90 OK 24 100 - 24 - 3.0/1648=2, 3.0/1616=2...(8) HG12 ILE 90 - HB2 GLU 54 OK 23 99 - 23 - 1649/3.0=2, 1617/3.0=2...(5) HB3 GLU 54 - HB2 GLU 94 OK 20 83 - 24 - 2592/3.0=2, 3.0/1648=2...(9) HB3 GLU 54 - HB3 GLU 101 OK 13 99 - 13 - 1636/1.8=1 HG3 GLU 63 - HG13 ILE 90 OK 12 78 - 15 - 1989=1, 1.8/1989=1...(4) HG12 ILE 90 - HB3 GLU 63 OK 12 95 - 12 - HG2 GLU 63 - HG13 ILE 90 OK 11 76 - 15 - 1989=1, 1.8/1989=1...(4) HB3 GLU 94 - HB2 GLN 72 poor 9 66 - 13 - HG2 GLU 110 - HB3 GLU 63 lone 6 83 - 7 - 3069/1.8=2 HB3 GLU 54 - HB2 GLN 72 lone 6 67 - 9 - HG2 GLU 94 - HB2 GLN 72 lone 6 67 - 9 - 2614/1.8=1, 2611=1 HG12 ILE 90 - HB2 GLN 72 lone 5 65 - 7 - HG12 ILE 90 - HB3 GLU 101 lone 5 98 - 5 - HB3 GLU 54 - HB3 GLU 63 lone 4 97 - 4 - HB3 GLU 94 - HB3 GLU 101 lone 4 98 - 4 - HG3 GLU 63 - HB2 GLU 54 lone 3 79 - 4 - HG2 GLU 63 - HB2 GLU 54 lone 3 77 - 4 - HG2 GLU 94 - HB3 GLU 101 lone 3 99 - 3 - HG3 GLU 63 - HB3 GLU 101 lone 3 76 - 3 - HG2 GLU 63 - HB3 GLU 101 lone 3 74 - 3 - HB3 GLU 94 - HB3 GLU 63 lone 2 96 - 2 - HG2 GLU 94 - HB3 GLU 63 lone 2 97 - 2 - HG2 GLU 110 - HB2 GLU 54 lone 1 90 - 1 - HG3 GLU 63 - HB2 GLU 94 lone 1 59 - 2 - HG2 GLU 63 - HB2 GLU 94 lone 1 57 - 2 - HG2 GLU 110 - HG13 ILE 90 lone 1 89 - 1 - HG2 GLU 110 - HB2 GLU 94 lone 0 69 - 1 - HG2 GLU 110 - HB3 GLU 101 lone 0 86 - 0 - HG3 GLU 63 - HB2 GLN 72 lone 0 46 - 1 - HG2 GLU 63 - HB2 GLN 72 lone 0 44 - 1 - HG2 GLU 110 - HB2 GLN 72 lone 0 54 - 1 - Peak 1628 from cnoeabs.peaks (2.35, 1.96, 29.33 ppm; 2.52 A): 2 out of 60 assignments used, quality = 0.99: HB2 GLU 101 + HB3 GLU 101 OK 98 98 - 100 - 1.8=100 * HG2 GLU 54 + HB2 GLU 54 OK 77 100 - 77 - 3.0=60, 1642/1.8=10...(15) HG2 GLU 54 - HG13 ILE 90 OK 27 100 - 27 - 1642/1.8=4, 1.8/1648=3...(5) HG2 GLU 54 - HB2 GLU 94 OK 22 83 - 27 - 1642/1.8=4, 1.8/1648=3...(10) HB2 PRO 100 - HB3 GLU 101 OK 21 85 - 25 - 2838/3.0=4, 7264/4.0=4...(15) HB2 GLU 101 - HB2 GLU 54 OK 18 99 - 18 - 2846=3, 1618/3.0=2...(5) HG2 GLU 75 - HB2 GLU 54 OK 15 82 - 18 - 1618/3.0=2, 1642/1.8=2...(6) HB2 GLN 81 - HB3 GLU 101 OK 14 97 - 14 - 2846=2, 2844/3.0=2...(5) HB2 GLN 81 - HB2 GLN 72 OK 13 64 - 21 - ~2299=2, 10922/3.0=2...(11) HG2 GLU 54 - HB3 GLU 101 OK 13 99 - 13 - 1.8/1648=2, 1641=1...(4) HG2 GLU 75 - HB2 GLN 72 OK 12 48 - 24 - ~9943=4, 9942/3.0=4...(9) HG2 GLU 75 - HB3 GLU 101 poor 9 79 - 11 - ~10950=2, ~2387=1 HB2 PRO 100 - HB2 GLU 54 lone 8 88 - 10 - 2807=1, 1650/3.0=1 HB3 LEU 17 - HB3 GLU 101 lone 8 93 - 9 - 2838/3.0=1 HB2 GLU 101 - HG13 ILE 90 lone 8 99 - 8 - 2846=1 HB3 LEU 17 - HB2 GLU 54 lone 7 96 - 7 - HB2 GLU 101 - HB2 GLN 72 poor 7 65 - 10 - 10922/3.0=2, 2849/4.0=1 HB2 GLU 101 - HB3 GLU 63 lone 6 95 - 6 - HG2 GLU 54 - HB2 GLN 72 lone 5 67 - 8 - 9942/3.0=1 HB2 GLN 81 - HB2 GLU 54 lone 5 99 - 5 - HB2 PRO 100 - HG13 ILE 90 lone 4 87 - 5 - HG2 GLU 54 - HB3 GLU 63 lone 4 97 - 4 - HB2 GLU 101 - HB2 GLU 94 lone 4 81 - 5 - HG2 GLU 75 - HB2 GLU 94 lone 4 62 - 6 - HB2 PRO 100 - HB3 GLU 63 lone 3 82 - 4 - HB3 LEU 17 - HB2 GLN 72 lone 3 60 - 5 - HB2 GLN 81 - HB2 GLU 94 lone 3 80 - 4 - HB2 PRO 100 - HB2 GLN 72 lone 2 53 - 4 - HB3 ASP 26 - HB2 GLU 54 lone 2 91 - 2 - HB3 ASP 26 - HG13 ILE 90 lone 2 90 - 2 - HB2 ASP 26 - HB2 GLU 54 lone 2 84 - 2 - HB2 ASP 26 - HG13 ILE 90 lone 2 83 - 2 - HB3 LEU 17 - HG13 ILE 90 lone 2 95 - 2 - HB2 PRO 100 - HB2 GLU 94 lone 2 67 - 2 - HG2 GLU 75 - HG13 ILE 90 lone 2 81 - 2 - HB3 LEU 17 - HB3 GLU 63 lone 2 90 - 2 - HB3 ASP 26 - HB3 GLU 101 lone 1 88 - 1 - HB2 GLN 81 - HG13 ILE 90 lone 1 98 - 1 - HB2 PHE 41 - HB2 GLU 54 lone 1 63 - 2 - HB2 ASP 26 - HB3 GLU 101 lone 1 81 - 1 - HB2 GLN 81 - HB3 GLU 63 lone 1 94 - 1 - HG2 GLU 56 - HB2 GLU 54 lone 1 61 - 1 - HB3 ASP 26 - HB3 GLU 63 lone 1 85 - 1 - HB3 LEU 17 - HB2 GLU 94 lone 1 75 - 1 - HB2 ASP 26 - HB3 GLU 63 lone 1 78 - 1 - HG2 GLU 56 - HB3 GLU 63 lone 1 56 - 1 - HB2 PHE 41 - HB3 GLU 101 lone 1 61 - 1 - HG2 GLU 56 - HB3 GLU 101 lone 1 59 - 1 - HG2 GLU 75 - HB3 GLU 63 lone 1 76 - 1 - HB3 ASP 26 - HB2 GLU 94 lone 1 70 - 1 - HB2 ASP 26 - HB2 GLU 94 lone 0 63 - 1 - HB3 ASP 26 - HB2 GLN 72 lone 0 55 - 1 - HB2 ASP 26 - HB2 GLN 72 lone 0 49 - 1 - HB2 PHE 41 - HB3 GLU 63 lone 0 58 - 1 - HG2 GLU 56 - HG13 ILE 90 lone 0 60 - 1 - HB2 PHE 41 - HG13 ILE 90 lone 0 63 - 0 - HG2 GLU 56 - HB2 GLN 72 lone 0 34 - 1 - HB2 PHE 41 - HB2 GLN 72 lone 0 35 - 1 - HB2 PHE 41 - HB2 GLU 94 lone 0 46 - 0 - HG2 GLU 56 - HB2 GLU 94 lone 0 44 - 0 - Peak 1629 from cnoeabs.peaks (2.26, 1.96, 29.33 ppm; 2.50 A): 5 out of 96 assignments used, quality = 1.00: * HG3 GLU 54 + HB2 GLU 54 OK 75 100 - 74 - 3.0=58, 1649/1.8=12...(13) HG2 GLU 101 + HB3 GLU 101 OK 67 88 - 76 - 3.0=58, 2859/1.8=8...(16) HG3 GLU 101 + HB3 GLU 101 OK 66 86 - 76 - 3.0=58, 2859/1.8=8...(16) HG3 GLU 94 + HB2 GLU 94 OK 60 81 - 74 - 3.0=58, 2620/1.8=8...(12) HB3 GLN 72 + HB2 GLN 72 OK 59 59 - 100 - 1.8=100 HG3 GLU 94 - HG13 ILE 90 OK 41 99 - 42 - ~10115=7, 10118/2.1=6...(15) HG2 GLN 72 - HB2 GLN 72 OK 29 40 - 72 - 3.0=59, 2304/3.0=6...(15) HG3 GLU 54 - HG13 ILE 90 OK 27 100 - 27 - 1649/1.8=4, 1648=4...(7) HG3 GLU 54 - HB2 GLU 94 OK 23 83 - 28 - 1649/1.8=5, 1648=4...(9) HG3 GLU 94 - HB2 GLU 54 OK 21 99 - 22 - 2620/1.8=3, 1.8/2611=2...(10) HB2 GLU 75 - HB2 GLU 54 OK 20 99 - 21 - 1619/3.0=2, 517=1...(4) HB3 GLU 75 - HB2 GLU 54 OK 20 99 - 21 - 1619/3.0=2, 517=1...(4) HB2 GLU 75 - HB2 GLN 72 OK 19 65 - 29 - 517=2, 2360/3.0=2...(12) HB3 GLU 75 - HB2 GLN 72 OK 18 64 - 29 - 517=2, 2360/3.0=2...(12) HG2 GLU 101 - HB2 GLU 54 OK 12 91 - 14 - 2860=2, 3.0/2846=1, 1.8/2867=1 HG3 GLU 54 - HB3 GLU 101 OK 12 99 - 13 - 1650/1.8=3, 1648=2, 1.8/1641=1 HG3 GLU 101 - HB2 GLU 54 OK 12 90 - 14 - 2860=2, 3.0/2846=1, 1.8/2867=1 HB2 GLU 75 - HB3 GLU 101 OK 11 97 - 12 - ~10950=1 HB3 GLU 75 - HB3 GLU 101 OK 11 97 - 12 - ~10950=1 HB3 GLN 72 - HG13 ILE 90 OK 11 94 - 12 - HB3 GLN 72 - HB2 GLU 94 OK 11 74 - 14 - 2593/3.0=1, 2296=1 HB3 GLN 72 - HB3 GLU 101 OK 11 92 - 11 - 10491/4.0=2, 4.0/2856=1...(5) HB3 GLN 72 - HB2 GLU 54 poor 10 95 - 10 - HG2 GLN 96 - HB2 GLU 54 lone 8 100 - 8 - HG2 GLU 101 - HG13 ILE 90 lone 7 90 - 8 - HG3 GLU 101 - HG13 ILE 90 lone 7 89 - 8 - HB3 GLN 49 - HB2 GLU 54 lone 7 99 - 7 - HG3 GLU 54 - HB2 GLN 72 lone 6 67 - 9 - 1648=1 HB2 GLU 75 - HB2 GLU 94 lone 6 81 - 8 - HB3 GLU 75 - HB2 GLU 94 lone 6 80 - 7 - HG2 GLN 72 - HB3 GLU 101 lone 6 68 - 8 - 2303/4.1=1 HG3 GLU 94 - HB2 GLN 72 lone 6 65 - 9 - HG2 GLN 72 - HB2 GLU 94 poor 6 52 - 11 - 1.8/2314=1 HG2 GLN 72 - HG13 ILE 90 lone 5 71 - 7 - HG2 GLU 101 - HB2 GLN 72 lone 5 55 - 9 - 2863/4.0=1 HG3 GLU 101 - HB2 GLN 72 lone 5 54 - 9 - 2863/4.0=1 HG2 GLN 72 - HB2 GLU 54 lone 5 71 - 7 - HG2 GLN 96 - HB3 GLU 63 lone 5 96 - 5 - HG2 GLN 96 - HB2 GLU 94 lone 4 83 - 5 - 2593/3.0=1 HG3 GLU 54 - HB3 GLU 63 lone 4 97 - 4 - HB2 GLN 19 - HB2 GLN 72 lone 4 67 - 6 - HB2 GLN 19 - HB3 GLU 101 lone 4 99 - 4 - HG2 GLU 101 - HB2 GLU 94 lone 4 70 - 5 - HG2 GLN 89 - HG13 ILE 90 lone 3 96 - 4 - HG3 GLU 101 - HB2 GLU 94 lone 3 69 - 5 - HB3 GLN 49 - HB2 GLU 94 lone 3 79 - 4 - HG2 GLN 89 - HB2 GLU 94 lone 3 76 - 4 - HB2 GLN 86 - HB2 GLN 72 lone 3 66 - 5 - HG2 GLU 101 - HB3 GLU 63 lone 3 85 - 4 - HG3 GLU 101 - HB3 GLU 63 lone 3 83 - 4 - HG2 GLN 89 - HB2 GLU 54 lone 3 96 - 3 - HB2 GLN 19 - HB2 GLU 94 lone 3 83 - 4 - HB2 GLN 19 - HB2 GLU 54 lone 3 100 - 3 - HG3 GLN 89 - HG13 ILE 90 lone 3 84 - 4 - HB3 GLN 49 - HB2 GLN 72 lone 3 64 - 4 - HB3 GLN 49 - HB3 GLU 101 lone 3 96 - 3 - HG3 GLU 94 - HB3 GLU 101 lone 3 98 - 3 - HG3 GLN 89 - HB2 GLU 94 lone 3 65 - 4 - HG3 GLN 89 - HB2 GLU 54 lone 3 85 - 3 - HB3 GLN 72 - HB3 GLU 63 lone 2 89 - 3 - HG2 GLN 86 - HB2 GLN 72 lone 2 52 - 4 - HB2 GLU 75 - HG13 ILE 90 lone 2 99 - 2 - HB3 GLU 75 - HG13 ILE 90 lone 2 98 - 2 - HB2 GLN 86 - HB2 GLU 94 lone 2 83 - 3 - HB3 GLN 49 - HG13 ILE 90 lone 2 98 - 2 - HG2 GLN 49 - HB2 GLU 54 lone 2 63 - 3 - HG3 GLU 94 - HB3 GLU 63 lone 2 95 - 2 - HG2 GLN 96 - HB2 GLN 72 lone 2 66 - 3 - HG2 GLN 89 - HB3 GLU 63 lone 2 91 - 2 - HB2 GLN 19 - HG13 ILE 90 lone 2 100 - 2 - HB3 GLN 49 - HB3 GLU 63 lone 2 94 - 2 - HB2 GLN 86 - HB3 GLU 63 lone 2 96 - 2 - HB2 GLN 86 - HB2 GLU 54 lone 2 100 - 2 - HG2 GLN 96 - HB3 GLU 101 lone 2 99 - 2 - HG3 GLN 89 - HB3 GLU 63 lone 2 79 - 2 - HG2 GLN 49 - HB3 GLU 63 lone 2 58 - 3 - HG2 GLN 49 - HB3 GLU 101 lone 1 61 - 2 - HG2 GLN 86 - HB2 GLU 94 lone 1 66 - 2 - HG2 GLN 96 - HG13 ILE 90 lone 1 100 - 1 - HB2 GLN 86 - HB3 GLU 101 lone 1 99 - 1 - HG2 GLN 86 - HB3 GLU 63 lone 1 81 - 2 - HG2 GLN 49 - HB2 GLN 72 lone 1 35 - 4 - HG2 GLN 86 - HB3 GLU 101 lone 1 84 - 1 - HG2 GLN 86 - HB2 GLU 54 lone 1 87 - 1 - HG2 GLN 89 - HB3 GLU 101 lone 1 94 - 1 - HB2 GLU 75 - HB3 GLU 63 lone 1 95 - 1 - HB3 GLU 75 - HB3 GLU 63 lone 1 94 - 1 - HB2 GLN 86 - HG13 ILE 90 lone 1 100 - 1 - HG3 GLN 89 - HB3 GLU 101 lone 1 82 - 1 - HG2 GLN 49 - HB2 GLU 94 lone 1 46 - 2 - HG2 GLN 72 - HB3 GLU 63 lone 1 66 - 1 - HG2 GLN 86 - HG13 ILE 90 lone 1 86 - 1 - HG2 GLN 89 - HB2 GLN 72 lone 1 61 - 1 - HB2 GLN 19 - HB3 GLU 63 lone 1 97 - 1 - HG2 GLN 49 - HG13 ILE 90 lone 1 63 - 1 - HG3 GLN 89 - HB2 GLN 72 lone 0 51 - 1 - Peak 1630 from cnoeabs.peaks (8.44, 1.96, 29.33 ppm; 3.55 A): 9 out of 42 assignments used, quality = 0.90: * H LEU 55 + HB2 GLU 54 OK 64 100 - 64 - 4.6=45, 6699/1.8=11...(7) H ASN 78 + HB2 GLU 54 OK 25 99 - 25 - 1620/3.0=5, 1652/3.0=4...(6) H LEU 55 + HG13 ILE 90 OK 17 100 - 17 - 3.6/1616=3, 6699/1.8=3...(4) H LEU 55 + HB2 GLU 94 OK 15 83 - 18 - 3.6/1616=3, 6699/1.8=3...(6) H ALA 22 + HG13 ILE 90 OK 14 96 - 14 - 6275/2.1=2, 1638/1.8=2...(5) H ASP 82 + HB2 GLU 54 OK 12 94 - 12 - 10393/3.0=2, 1652/3.0=2...(5) H ASP 82 + HB3 GLU 101 OK 12 91 - 13 - 10393/1.8=4, 10362/3.0=2...(6) H LEU 55 + HB3 GLU 63 OK 12 97 - 12 - 6698=2, 6702/3.0=1 H THR 74 + HB2 GLN 72 OK 11 43 - 27 - 7042/3.0=10, 7043/4.6=6...(6) H THR 74 - HB2 GLU 54 poor 10 75 - 13 - 1652/3.0=2, 1620/3.0=2...(5) H ALA 22 - HB2 GLU 54 lone 8 97 - 9 - 1652/3.0=1, 1620/3.0=1 H LEU 55 - HB3 GLU 101 lone 8 99 - 8 - 3.6/1616=2, 6698=1, 10193/1.8=1 H ASP 82 - HB2 GLN 72 poor 7 58 - 12 - 7004/4.0=3, 9887/3.0=3...(5) H ALA 22 - HB3 GLU 101 lone 6 95 - 7 - 6272/3.0=1 H ASP 82 - HB2 GLU 94 lone 6 73 - 9 - 10361/4.2=2, 10630/3.0=2...(4) H LEU 55 - HB2 GLN 72 lone 5 67 - 8 - 6694/4.6=1, 6698=1 H ASN 78 - HG13 ILE 90 lone 5 98 - 5 - H ASN 78 - HB2 GLN 72 lone 5 64 - 8 - 6694/4.6=2, 9887/3.0=1 H ASN 78 - HB2 GLU 94 lone 4 80 - 6 - 6699/1.8=1 H ALA 22 - HB3 GLU 63 lone 4 92 - 4 - 6278/4.0=1 H TRP 48 - HB2 GLU 54 lone 4 79 - 5 - H HIS 7 - HB2 GLU 54 lone 4 75 - 5 - H THR 74 - HB3 GLU 101 lone 3 72 - 5 - H THR 74 - HG13 ILE 90 lone 3 74 - 4 - H THR 74 - HB2 GLU 94 lone 3 56 - 5 - H ASN 78 - HB3 GLU 101 lone 3 97 - 3 - H HIS 7 - HB2 GLN 72 lone 3 43 - 7 - 7004/4.0=2, 9887/3.0=1 H ASN 78 - HB3 GLU 63 lone 3 94 - 3 - H ASP 82 - HG13 ILE 90 lone 3 93 - 3 - H TRP 48 - HG13 ILE 90 lone 2 78 - 3 - H ALA 22 - HB2 GLU 94 lone 2 77 - 3 - H ALA 22 - HB2 GLN 72 lone 2 61 - 3 - H ASP 82 - HB3 GLU 63 lone 2 88 - 2 - H HIS 7 - HG13 ILE 90 lone 2 74 - 2 - H THR 74 - HB3 GLU 63 lone 1 69 - 2 - H TRP 48 - HB3 GLU 63 lone 1 73 - 2 - H HIS 7 - HB3 GLU 101 lone 1 72 - 1 - H TRP 48 - HB3 GLU 101 lone 1 76 - 1 - H TRP 48 - HB2 GLU 94 lone 1 59 - 1 - H HIS 7 - HB2 GLU 94 lone 1 56 - 1 - H HIS 7 - HB3 GLU 63 lone 1 69 - 1 - H TRP 48 - HB2 GLN 72 lone 0 46 - 1 - Peak 1631 from cnoeabs.peaks (3.47, 2.14, 29.33 ppm; 3.90 A): 11 out of 18 assignments used, quality = 0.94: HA ALA 95 + HG12 ILE 90 OK 51 99 - 52 - 8522/2.1=18, ~10124=10...(9) HA ALA 95 + HB3 GLU 94 OK 31 96 - 32 - 2.9/7194=11, ~2615=5...(9) * HA LEU 51 + HB3 GLU 54 OK 27 100 - 27 - 1449=7, 1447/4.0=6...(7) HA GLN 49 + HB3 GLU 54 OK 23 97 - 23 - 1449=5, 9461/3.0=3...(6) HA ALA 95 + HB3 GLU 54 OK 20 100 - 20 - 2.9/7194=3, 9461/3.0=3...(6) HA GLN 49 + HB3 GLU 94 OK 18 91 - 19 - 1449=3, 1449/3.0=2...(6) HA LEU 51 + HB3 GLU 94 OK 16 96 - 17 - 1449=4, 7196/4.2=3...(5) HA ARG 66 + HB3 GLU 54 OK 15 98 - 15 - 6692/4.6=3, 6677/4.0=3...(5) HA LEU 51 + HG12 ILE 90 OK 13 99 - 13 - 1449=3, 10681/2.1=3, 1623/1.8=1 HA ARG 66 + HG12 ILE 90 OK 11 96 - 12 - 10681/2.1=3, 2031/1.8=2 HB2 SER 38 + HB3 GLU 54 OK 10 93 - 11 - 9461/3.0=2, 9185/9189=2...(4) HA GLN 49 - HG12 ILE 90 lone 9 95 - 10 - 10681/2.1=2, 1449=2 HA ARG 66 - HB3 GLU 94 lone 7 93 - 7 - 7196/4.2=1, 2031/1.8=1 HB3 TRP 80 - HG12 ILE 90 lone 6 99 - 6 - 10681/2.1=2, ~11289=1 HB3 TRP 80 - HB3 GLU 54 lone 6 100 - 6 - HB3 TRP 80 - HB3 GLU 94 lone 4 96 - 4 - 7196/4.2=2 HB2 SER 38 - HB3 GLU 94 lone 3 87 - 3 - HB2 SER 38 - HG12 ILE 90 lone 3 91 - 3 - Peak 1632 from cnoeabs.peaks (7.64, 2.14, 29.33 ppm; 2.95 A): 4 out of 21 assignments used, quality = 0.95: H GLU 94 + HB3 GLU 94 OK 68 94 - 72 - 3.9=44, 7181/1.8=10...(14) * H GLU 54 + HB3 GLU 54 OK 65 100 - 65 - 4.0=39, 3.0/1617=10...(11) H GLU 94 + HB3 GLU 54 OK 33 99 - 34 - 7183=8, 1646/3.0=5...(12) H GLU 54 + HB3 GLU 94 OK 31 96 - 33 - 6686=8, 2609/3.0=4...(12) H GLU 94 - HG12 ILE 90 OK 29 98 - 30 - 10108/2.1=7, 7183=7...(10) H GLU 54 - HG12 ILE 90 OK 21 99 - 22 - 6686=5, 3.0/1617=4...(9) HE22 GLN 96 - HB3 GLU 54 OK 11 100 - 11 - 1614/3.0=2, 1646/3.0=2 H LYS 84 - HB3 GLU 54 poor 10 91 - 11 - 6686=2, 6684/3.0=2...(6) H LYS 84 - HB3 GLU 94 poor 9 84 - 11 - 6686=2, 7190/4.2=2...(5) HE22 GLN 96 - HB3 GLU 94 lone 8 96 - 9 - 2588/3.0=2, 2609/3.0=1...(4) H LYS 84 - HG12 ILE 90 lone 5 88 - 6 - 6686=1 HD21 ASN 108 - HB3 GLU 54 lone 5 100 - 5 - HE21 GLN 19 - HB3 GLU 94 lone 4 95 - 4 - HE21 GLN 19 - HB3 GLU 54 lone 4 100 - 4 - HD21 ASN 20 - HB3 GLU 54 lone 2 100 - 2 - HE22 GLN 96 - HG12 ILE 90 lone 2 99 - 2 - HD21 ASN 20 - HB3 GLU 94 lone 2 96 - 2 - HD21 ASN 108 - HB3 GLU 94 lone 2 96 - 2 - HE21 GLN 19 - HG12 ILE 90 lone 1 98 - 1 - HD21 ASN 20 - HG12 ILE 90 lone 1 99 - 1 - HD21 ASN 108 - HG12 ILE 90 lone 1 99 - 1 - Peak 1633 from cnoeabs.peaks (4.04, 2.14, 29.33 ppm; 3.20 A): 2 out of 12 assignments used, quality = 1.00: * HA GLU 54 + HB3 GLU 54 OK 100 100 - 100 - 3.0=100 HA GLU 54 + HB3 GLU 94 OK 46 96 - 48 - 1617=9, 1616/1.8=4...(18) HA GLU 54 - HG12 ILE 90 OK 41 99 - 42 - 1617=8, 1616/1.8=4...(15) HA ALA 93 - HB3 GLU 94 OK 36 74 - 48 - 2.1/8518=9, ~10095=8...(12) HA GLU 75 - HB3 GLU 54 OK 30 98 - 31 - 1647/3.0=5, 2354/3.0=4...(10) HA ALA 93 - HB3 GLU 54 OK 18 81 - 22 - 2.1/8518=4, 3.6/7183=4...(11) HA GLU 75 - HB3 GLU 94 OK 12 92 - 13 - ~2615=1, 3.0/2608=1 HA ALA 93 - HG12 ILE 90 lone 7 78 - 10 - 3.6/7183=3, 4.7/2592=2 HA GLU 75 - HG12 ILE 90 lone 4 96 - 4 - HA2 GLY 106 - HB3 GLU 54 lone 1 71 - 1 - HA2 GLY 106 - HB3 GLU 94 lone 0 65 - 1 - HA2 GLY 106 - HG12 ILE 90 lone 0 69 - 0 - Peak 1634 from cnoeabs.peaks (1.96, 2.14, 29.33 ppm; 2.44 A): 4 out of 57 assignments used, quality = 1.00: * HB2 GLU 54 + HB3 GLU 54 OK 100 100 - 100 - 1.8=100 HG13 ILE 90 + HG12 ILE 90 OK 99 99 - 100 - 1.8=100 HB2 GLU 94 + HB3 GLU 94 OK 82 82 - 100 - 1.8=100 HB ILE 90 + HG12 ILE 90 OK 46 74 - 61 - 3.0=54, ~3555=2, ~2564=2...(10) HG13 ILE 90 - HB3 GLU 94 OK 38 96 - 39 - ~10115=4, ~10118=3...(16) HB2 GLU 94 - HG12 ILE 90 OK 30 86 - 35 - ~10115=4, 3.0/2620=3...(15) HB2 GLU 54 - HB3 GLU 94 OK 27 96 - 28 - 3.0/1649=3, 3.0/1617=3...(8) HG13 ILE 90 - HB3 GLU 54 OK 25 100 - 26 - 1648/3.0=2, 1616/3.0=2...(8) HB2 GLU 54 - HG12 ILE 90 OK 24 99 - 24 - 3.0/1649=3, 3.0/1617=2...(8) HB ILE 90 - HB3 GLU 94 OK 24 70 - 34 - 2611/3.0=2, ~10115=2...(12) HB2 GLU 94 - HB3 GLU 54 OK 23 88 - 26 - 3.0/2592=2, 1648/3.0=2...(11) HB ILE 90 - HB3 GLU 54 OK 16 77 - 20 - 3.2/2568=1, 1648/3.0=1...(4) HB3 GLU 101 - HB3 GLU 54 OK 13 99 - 14 - 1.8/1636=1 HB VAL 69 - HB3 GLU 94 OK 13 90 - 15 - 2177/3.0=2, 3.0/2603=1 HB3 GLU 63 - HG12 ILE 90 OK 13 95 - 13 - HB3 LEU 70 - HG12 ILE 90 lone 9 98 - 9 - HB2 GLN 72 - HB3 GLU 94 poor 8 61 - 14 - HG3 PRO 100 - HB3 GLU 54 lone 7 100 - 7 - HG2 PRO 100 - HB3 GLU 54 lone 7 100 - 7 - HB3 GLN 89 - HG12 ILE 90 lone 7 99 - 7 - 3516/4.7=4 HB VAL 69 - HG12 ILE 90 lone 7 94 - 7 - HB2 GLN 72 - HB3 GLU 54 lone 7 68 - 10 - HB2 GLN 72 - HG12 ILE 90 lone 5 65 - 8 - HB3 GLU 101 - HG12 ILE 90 lone 5 97 - 5 - HB3 PRO 100 - HB3 GLU 54 lone 5 61 - 7 - HB3 GLU 63 - HB3 GLU 54 lone 4 97 - 4 - HB3 LEU 70 - HB3 GLU 54 lone 4 99 - 4 - HB3 GLU 101 - HB3 GLU 94 lone 4 94 - 4 - HB VAL 69 - HB3 GLU 54 lone 4 96 - 4 - HB3 GLN 89 - HB3 GLU 94 lone 3 96 - 3 - HB3 GLN 89 - HB3 GLU 54 lone 3 100 - 3 - HG2 PRO 100 - HG12 ILE 90 lone 3 99 - 3 - HG3 PRO 100 - HG12 ILE 90 lone 3 99 - 3 - HB2 GLN 27 - HG12 ILE 90 lone 2 92 - 3 - HB2 LYS 31 - HG12 ILE 90 lone 2 87 - 3 - HB3 GLN 19 - HB3 GLU 54 lone 2 88 - 3 - HB3 GLN 27 - HG12 ILE 90 lone 2 88 - 3 - HB2 GLN 27 - HB3 GLU 94 lone 2 88 - 3 - HB3 GLN 19 - HB3 GLU 94 lone 2 82 - 3 - HB3 GLN 27 - HB3 GLU 94 lone 2 84 - 3 - HB3 GLU 63 - HB3 GLU 94 lone 2 91 - 2 - HG3 PRO 100 - HB3 GLU 94 lone 2 96 - 2 - HG2 PRO 100 - HB3 GLU 94 lone 2 96 - 2 - HB3 PRO 100 - HG12 ILE 90 lone 2 59 - 3 - HB2 GLN 27 - HB3 GLU 54 lone 2 94 - 2 - HB3 GLN 27 - HB3 GLU 54 lone 2 91 - 2 - HB3 LEU 70 - HB3 GLU 94 lone 2 95 - 2 - HB VAL 6 - HB3 GLU 54 lone 1 63 - 2 - HB3 PRO 100 - HB3 GLU 94 lone 1 55 - 2 - HB2 LYS 31 - HB3 GLU 54 lone 1 90 - 1 - HB3 GLN 19 - HG12 ILE 90 lone 1 86 - 1 - HG3 PRO 43 - HB3 GLU 94 lone 1 69 - 1 - HB2 LYS 31 - HB3 GLU 94 lone 1 83 - 1 - HG3 PRO 43 - HB3 GLU 54 lone 1 75 - 1 - HB VAL 6 - HB3 GLU 94 lone 1 57 - 1 - HG3 PRO 43 - HG12 ILE 90 lone 1 73 - 1 - HB VAL 6 - HG12 ILE 90 lone 0 61 - 1 - Peak 1635 from cnoeabs.peaks (2.14, 2.14, 29.33 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 54 + HB3 GLU 54 OK 100 100 - 100 HG12 ILE 90 + HG12 ILE 90 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 95 95 - 100 Peak 1636 from cnoeabs.peaks (2.35, 2.14, 29.33 ppm; 3.23 A): 2 out of 30 assignments used, quality = 1.00: * HG2 GLU 54 + HB3 GLU 54 OK 100 100 - 100 - 3.0=100 HG2 GLU 54 + HB3 GLU 94 OK 46 96 - 48 - 1642=8, 1.8/1649=7...(17) HG2 GLU 54 - HG12 ILE 90 OK 43 99 - 44 - 1642=7, 1.8/1649=6...(16) HG2 GLU 75 - HB3 GLU 54 OK 27 82 - 33 - 1642=4, 1618/3.0=4...(11) HB2 GLU 101 - HB3 GLU 54 OK 24 99 - 24 - 2846/1.8=3, 1618/3.0=3...(6) HB3 LEU 17 - HB3 GLU 54 OK 12 96 - 13 - 1650/3.0=1, 3.1/10683=1 HB2 PRO 100 - HB3 GLU 54 OK 12 88 - 13 - 1650/3.0=2, 1618/3.0=2 HB2 GLU 101 - HG12 ILE 90 OK 10 98 - 10 - 2846/1.8=1 HG2 GLU 75 - HB3 GLU 94 poor 9 75 - 12 - 1642=1 HB2 GLN 81 - HB3 GLU 54 lone 8 99 - 8 - HB2 GLU 101 - HB3 GLU 94 lone 7 95 - 7 - HB2 GLN 81 - HB3 GLU 94 lone 6 94 - 7 - HB2 PRO 100 - HG12 ILE 90 lone 5 86 - 6 - HB3 ASP 26 - HG12 ILE 90 lone 5 88 - 6 - ~11277=1 HB3 ASP 26 - HB3 GLU 54 lone 4 91 - 5 - HB2 ASP 26 - HG12 ILE 90 lone 4 81 - 5 - ~11277=1 HB2 ASP 26 - HB3 GLU 54 lone 4 84 - 4 - HB3 LEU 17 - HG12 ILE 90 lone 3 93 - 4 - HB2 PRO 100 - HB3 GLU 94 lone 3 82 - 4 - HG2 GLU 75 - HG12 ILE 90 lone 3 80 - 4 - HB2 PHE 41 - HB3 GLU 54 lone 2 63 - 3 - HB3 LEU 17 - HB3 GLU 94 lone 2 90 - 2 - HB3 ASP 26 - HB3 GLU 94 lone 2 84 - 2 - HB2 GLN 81 - HG12 ILE 90 lone 2 97 - 2 - HG2 GLU 56 - HB3 GLU 54 lone 2 61 - 3 - HB2 ASP 26 - HB3 GLU 94 lone 2 77 - 2 - HG2 GLU 56 - HG12 ILE 90 lone 0 59 - 1 - HG2 GLU 56 - HB3 GLU 94 lone 0 55 - 1 - HB2 PHE 41 - HB3 GLU 94 lone 0 57 - 1 - HB2 PHE 41 - HG12 ILE 90 lone 0 61 - 1 - Peak 1637 from cnoeabs.peaks (2.26, 2.14, 29.33 ppm; 2.68 A): 3 out of 48 assignments used, quality = 0.98: * HG3 GLU 54 + HB3 GLU 54 OK 86 100 - 86 - 3.0=72, 1.8/1642=11...(16) HG3 GLU 94 + HB3 GLU 94 OK 79 95 - 83 - 3.0=71, 2617/3.0=9...(16) HG3 GLU 94 + HG12 ILE 90 OK 48 98 - 49 - ~10115=8, 10118/2.1=8...(17) HG3 GLU 54 - HB3 GLU 94 OK 35 96 - 36 - 1649=8, 1.8/1642=4...(10) HG3 GLU 54 - HG12 ILE 90 OK 32 99 - 33 - 1649=7, 1.8/1642=4...(8) HG3 GLU 94 - HB3 GLU 54 OK 28 99 - 28 - 2620=4, 1619/3.0=2...(12) HB2 GLU 75 - HB3 GLU 54 OK 24 99 - 25 - 1619/3.0=2, 3.0/1633=2...(7) HB3 GLU 75 - HB3 GLU 54 OK 24 99 - 25 - 1619/3.0=2, 3.0/1633=2...(7) HB3 GLN 72 - HB3 GLU 94 OK 14 89 - 16 - 2593/3.0=2, 2296/1.8=1 HG2 GLU 101 - HB3 GLU 54 OK 13 91 - 15 - 2860/1.8=1, 3.0/1636=1, 2620=1 HG3 GLU 101 - HB3 GLU 54 OK 13 90 - 15 - 2860/1.8=1, 3.0/1636=1, 2620=1 HB3 GLN 72 - HB3 GLU 54 OK 10 95 - 11 - HB3 GLN 72 - HG12 ILE 90 poor 10 93 - 11 - ~9878=1 HG2 GLN 96 - HB3 GLU 54 lone 9 100 - 9 - HB2 GLU 75 - HB3 GLU 94 lone 9 94 - 9 - HB3 GLU 75 - HB3 GLU 94 lone 9 94 - 9 - HB3 GLN 49 - HB3 GLU 54 lone 8 99 - 8 - 3.0/1449=1 HG2 GLU 101 - HG12 ILE 90 lone 8 88 - 9 - HG3 GLU 101 - HG12 ILE 90 lone 8 87 - 9 - HG2 GLN 72 - HB3 GLU 94 poor 8 65 - 12 - ~2314=1, ~2289=1...(5) HG2 GLN 96 - HB3 GLU 94 lone 6 96 - 7 - 2593/3.0=1, 7184/3.9=1 HG2 GLU 101 - HB3 GLU 94 lone 5 84 - 6 - HG2 GLN 72 - HB3 GLU 54 lone 5 71 - 7 - HG3 GLU 101 - HB3 GLU 94 lone 5 83 - 6 - HB3 GLN 49 - HB3 GLU 94 lone 5 93 - 5 - 3.0/1449=1 HG2 GLN 72 - HG12 ILE 90 lone 5 69 - 7 - HG2 GLN 89 - HB3 GLU 94 lone 4 90 - 5 - HG3 GLN 89 - HB3 GLU 94 lone 4 79 - 4 - HB2 GLN 86 - HB3 GLU 94 lone 3 96 - 4 - HB2 GLN 19 - HB3 GLU 94 lone 3 96 - 3 - HG2 GLN 89 - HB3 GLU 54 lone 3 96 - 3 - HG2 GLN 89 - HG12 ILE 90 lone 3 94 - 3 - HG3 GLN 89 - HB3 GLU 54 lone 3 85 - 3 - HB2 GLN 19 - HB3 GLU 54 lone 3 100 - 3 - HG2 GLN 49 - HB3 GLU 54 lone 3 63 - 4 - 4.0/1449=1 HG3 GLN 89 - HG12 ILE 90 lone 3 83 - 3 - HB2 GLU 75 - HG12 ILE 90 lone 3 98 - 3 - HB3 GLU 75 - HG12 ILE 90 lone 3 97 - 3 - HB3 GLN 49 - HG12 ILE 90 lone 3 97 - 3 - HG2 GLN 86 - HB3 GLU 94 lone 2 80 - 3 - HB2 GLN 86 - HB3 GLU 54 lone 2 100 - 2 - HB2 GLN 19 - HG12 ILE 90 lone 2 99 - 2 - HG2 GLN 86 - HB3 GLU 54 lone 2 87 - 2 - HG2 GLN 96 - HG12 ILE 90 lone 1 99 - 1 - HG2 GLN 49 - HB3 GLU 94 lone 1 57 - 3 - HB2 GLN 86 - HG12 ILE 90 lone 1 99 - 1 - HG2 GLN 86 - HG12 ILE 90 lone 1 84 - 1 - HG2 GLN 49 - HG12 ILE 90 lone 1 61 - 1 - Peak 1638 from cnoeabs.peaks (8.44, 2.14, 29.33 ppm; 3.72 A): 7 out of 21 assignments used, quality = 0.91: * H LEU 55 + HB3 GLU 54 OK 72 100 - 72 - 4.6=52, 3.6/1617=13...(7) H ASN 78 + HB3 GLU 54 OK 28 99 - 28 - 1620/3.0=6, 6699=6...(7) H LEU 55 + HB3 GLU 94 OK 21 96 - 22 - 3.6/1617=5, 6699=4...(6) H LEU 55 + HG12 ILE 90 OK 18 99 - 19 - 3.6/1617=5, 6699=4...(5) H ALA 22 + HG12 ILE 90 OK 13 95 - 14 - 6275/2.1=2, 1630/1.8=2...(5) H ASP 82 + HB3 GLU 54 OK 13 94 - 13 - 10393/3.0=2, 1652/3.0=2...(5) H THR 74 + HB3 GLU 54 OK 10 75 - 14 - 1652/3.0=2, 1620/3.0=2...(8) H ALA 22 - HB3 GLU 54 lone 8 97 - 9 - 1652/3.0=2, 1620/3.0=1...(5) H ASP 82 - HB3 GLU 94 lone 8 88 - 9 - 10630/3.0=2, 10361/4.2=2 H ASN 78 - HB3 GLU 94 lone 7 94 - 7 - 6699=1 H ASN 78 - HG12 ILE 90 lone 6 97 - 6 - 6699=1 H TRP 48 - HB3 GLU 54 lone 4 79 - 6 - H HIS 7 - HB3 GLU 54 lone 4 75 - 5 - H THR 74 - HB3 GLU 94 lone 4 69 - 6 - 4.6/9486=1 H THR 74 - HG12 ILE 90 lone 3 73 - 4 - 4.6/9486=1 H ASP 82 - HG12 ILE 90 lone 3 92 - 3 - H ALA 22 - HB3 GLU 94 lone 3 91 - 3 - H TRP 48 - HG12 ILE 90 lone 2 76 - 3 - H HIS 7 - HG12 ILE 90 lone 2 73 - 2 - H TRP 48 - HB3 GLU 94 lone 2 72 - 2 - H HIS 7 - HB3 GLU 94 lone 1 69 - 1 - Peak 1639 from cnoeabs.peaks (7.64, 2.35, 35.99 ppm; 3.69 A): 7 out of 14 assignments used, quality = 0.94: * H GLU 54 + HG2 GLU 54 OK 74 100 - 74 - 5.2=36, 1646/1.8=16...(9) H GLU 94 + HG2 GLU 54 OK 40 99 - 41 - 1646/1.8=10, 7178/3.9=5...(14) H GLU 54 + HG2 GLU 75 OK 32 80 - 40 - 6683/1.8=9, 6687=8...(15) HE22 GLN 96 + HG2 GLU 54 OK 13 100 - 13 - 1646/1.8=4, 1614/3.9=2...(4) H LYS 84 + HG2 GLU 54 OK 12 91 - 14 - 6687=3, 1646/1.8=3...(5) HE22 GLN 96 + HG2 GLU 75 OK 12 79 - 15 - ~2389=2, 7227/3.0=2...(5) H GLU 94 + HG2 GLU 75 OK 11 77 - 15 - 7185/4.9=3, 7186/5.0=2...(4) H LYS 84 - HG2 GLU 75 poor 7 67 - 11 - 6683/1.8=2, 6687=2...(5) HD21 ASN 108 - HG2 GLU 54 lone 7 100 - 6 - 1646/1.8=1, 1614/3.9=1 HE21 GLN 19 - HG2 GLU 54 lone 6 100 - 5 - 1646/1.8=2 HE21 GLN 19 - HG2 GLU 75 lone 4 79 - 5 - HD21 ASN 20 - HG2 GLU 54 lone 3 100 - 3 - HD21 ASN 20 - HG2 GLU 75 lone 2 79 - 3 - HD21 ASN 108 - HG2 GLU 75 lone 1 79 - 2 - Peak 1640 from cnoeabs.peaks (4.04, 2.35, 35.99 ppm; 3.30 A): 2 out of 8 assignments used, quality = 0.95: * HA GLU 54 + HG2 GLU 54 OK 86 100 - 86 - 3.9=59, 1647/1.8=20...(25) HA GLU 75 + HG2 GLU 75 OK 64 75 - 85 - 3.8=64, 2355/1.8=28...(15) HA GLU 75 - HG2 GLU 54 OK 31 98 - 32 - 1647/1.8=7, 2354=7...(10) HA GLU 54 - HG2 GLU 75 OK 30 80 - 37 - 2384/1.8=8, 1618=8...(11) HA ALA 93 - HG2 GLU 54 OK 15 81 - 18 - 1647/1.8=4, 3.6/1639=3...(9) HA ALA 93 - HG2 GLU 75 lone 2 57 - 4 - HA2 GLY 106 - HG2 GLU 54 lone 1 71 - 1 - HA2 GLY 106 - HG2 GLU 75 lone 0 50 - 0 - Peak 1641 from cnoeabs.peaks (1.96, 2.35, 35.99 ppm; 3.13 A): 1 out of 38 assignments used, quality = 1.00: * HB2 GLU 54 + HG2 GLU 54 OK 100 100 - 100 - 3.0=100 HG13 ILE 90 - HG2 GLU 54 OK 39 100 - 39 - 1.8/1642=5, 1648/1.8=5...(14) HB2 GLU 94 - HG2 GLU 54 OK 35 88 - 41 - 1.8/1642=6, 1648/1.8=4...(16) HB ILE 90 - HG2 GLU 54 OK 25 77 - 33 - 3.0/1642=4, 1648/1.8=3...(7) HB2 GLU 54 - HG2 GLU 75 OK 22 80 - 28 - 3.0/1618=4, 1.8/1642=3...(9) HB3 GLU 101 - HG2 GLU 54 OK 22 99 - 22 - 1648/1.8=2, ~1650=2...(8) HB2 GLN 72 - HG2 GLU 75 OK 17 47 - 36 - ~9943=7, 3.0/10922=5...(15) HG3 PRO 100 - HG2 GLU 54 OK 14 100 - 14 - 1648/1.8=2, 2829=1...(5) HG2 PRO 100 - HG2 GLU 54 OK 14 100 - 14 - 1648/1.8=2, 2821=1...(5) HB3 GLU 101 - HG2 GLU 75 OK 14 77 - 19 - ~10950=4, ~2387=2...(6) HB2 GLN 72 - HG2 GLU 54 poor 9 68 - 14 - 3.0/10922=2, 1648/1.8=1 HB3 PRO 100 - HG2 GLU 54 poor 9 61 - 15 - 2.3/2797=1, ~1650=1...(4) HB3 GLU 63 - HG2 GLU 54 lone 6 97 - 6 - HB2 GLU 94 - HG2 GLU 75 lone 6 64 - 9 - 1.8/1642=1 HB VAL 69 - HG2 GLU 54 lone 5 96 - 5 - HB3 GLN 19 - HG2 GLU 75 lone 5 64 - 7 - 525/3.0=1, 525/3.0=1 HB3 LEU 70 - HG2 GLU 54 lone 5 99 - 5 - HB3 GLN 89 - HG2 GLU 54 lone 4 100 - 4 - HB2 GLN 27 - HG2 GLU 54 lone 4 94 - 4 - HG3 PRO 100 - HG2 GLU 75 lone 4 79 - 5 - HG2 PRO 100 - HG2 GLU 75 lone 4 79 - 5 - HB3 GLN 19 - HG2 GLU 54 lone 4 88 - 4 - HB3 GLN 27 - HG2 GLU 54 lone 4 91 - 4 - HB3 PRO 100 - HG2 GLU 75 lone 3 42 - 6 - HB VAL 6 - HG2 GLU 54 lone 2 63 - 4 - HG13 ILE 90 - HG2 GLU 75 lone 2 79 - 3 - HB3 GLN 89 - HG2 GLU 75 lone 2 79 - 3 - HB2 LYS 31 - HG2 GLU 54 lone 2 90 - 2 - HB VAL 69 - HG2 GLU 75 lone 2 73 - 2 - HG3 PRO 43 - HG2 GLU 54 lone 1 75 - 1 - HB ILE 90 - HG2 GLU 75 lone 1 54 - 2 - HB3 GLU 63 - HG2 GLU 75 lone 1 74 - 1 - HB2 GLN 27 - HG2 GLU 75 lone 1 70 - 1 - HB3 LEU 70 - HG2 GLU 75 lone 1 78 - 1 - HB3 GLN 27 - HG2 GLU 75 lone 1 67 - 1 - HB VAL 6 - HG2 GLU 75 lone 1 44 - 1 - HG3 PRO 43 - HG2 GLU 75 lone 1 53 - 1 - HB2 LYS 31 - HG2 GLU 75 lone 0 65 - 1 - Peak 1642 from cnoeabs.peaks (2.14, 2.35, 35.99 ppm; 2.89 A): 1 out of 14 assignments used, quality = 0.96: * HB3 GLU 54 + HG2 GLU 54 OK 96 100 - 96 - 3.0=90, 1649/1.8=16...(19) HB3 GLU 94 - HG2 GLU 54 OK 37 100 - 37 - 1649/1.8=6, 1636=5...(11) HG12 ILE 90 - HG2 GLU 54 OK 35 99 - 36 - 1649/1.8=5, 1636=4...(8) HG2 GLU 94 - HG2 GLU 54 OK 29 100 - 30 - 2614/1.8=6, 3.0/1636=3...(10) HB3 GLU 54 - HG2 GLU 75 OK 21 80 - 26 - 3.0/1618=3, 1636=3...(11) HB3 GLU 94 - HG2 GLU 75 lone 7 78 - 9 - HG2 GLU 94 - HG2 GLU 75 lone 6 79 - 8 - 2615/4.9=1 HG3 GLU 63 - HG2 GLU 54 lone 3 79 - 4 - HG2 GLU 63 - HG2 GLU 54 lone 3 77 - 4 - HG12 ILE 90 - HG2 GLU 75 lone 2 78 - 3 - HG2 GLU 110 - HG2 GLU 54 lone 1 90 - 1 - HG2 GLU 110 - HG2 GLU 75 lone 0 65 - 1 - HG3 GLU 63 - HG2 GLU 75 lone 0 56 - 1 - HG2 GLU 63 - HG2 GLU 75 lone 0 54 - 1 - Peak 1643 from cnoeabs.peaks (2.35, 2.35, 35.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 54 + HG2 GLU 54 OK 100 100 - 100 HG2 GLU 75 + HG2 GLU 75 OK 59 59 - 100 Peak 1644 from cnoeabs.peaks (2.26, 2.35, 35.99 ppm; 2.40 A): 3 out of 32 assignments used, quality = 1.00: * HG3 GLU 54 + HG2 GLU 54 OK 100 100 - 100 - 1.8=100 HB2 GLU 75 + HG2 GLU 75 OK 52 77 - 67 - 3.0=51, 3.0/2354=7...(10) HB3 GLU 75 + HG2 GLU 75 OK 51 77 - 67 - 3.0=51, 3.0/2354=7...(10) HG3 GLU 94 - HG2 GLU 54 OK 21 99 - 21 - 1.8/1642=3, 3.0/1642=2...(8) HB2 GLU 75 - HG2 GLU 54 OK 15 99 - 16 - 3.0/2354=2, 3.0/2387=1...(4) HB3 GLU 75 - HG2 GLU 54 OK 15 99 - 16 - 3.0/2354=2, 3.0/2387=1...(4) HB3 GLN 72 - HG2 GLU 75 OK 14 71 - 20 - ~9943=4, 3.0/10922=3...(5) HG3 GLU 54 - HG2 GLU 75 OK 13 80 - 17 - 1650=4, 1647/3.8=2...(7) HG2 GLU 101 - HG2 GLU 54 poor 10 91 - 11 - 2859=2, 1.8/2866=1 HG2 GLU 101 - HG2 GLU 75 poor 10 67 - 15 - 10950/1.8=4, ~10950=3...(4) HG3 GLU 101 - HG2 GLU 54 poor 10 90 - 11 - 2859=2, 1.8/2859=1 HG3 GLU 101 - HG2 GLU 75 poor 10 65 - 15 - 10950/1.8=4, ~10950=3...(4) HB3 GLN 72 - HG2 GLU 54 lone 7 95 - 8 - HB3 GLN 49 - HG2 GLU 75 lone 7 76 - 9 - 9372/1.8=2, ~9370=1...(4) HB3 GLN 49 - HG2 GLU 54 lone 6 99 - 6 - HG2 GLN 72 - HG2 GLU 75 poor 5 50 - 11 - 4.1/10922=2, 2386/1.8=1 HG2 GLN 96 - HG2 GLU 54 lone 5 100 - 5 - HG2 GLN 72 - HG2 GLU 54 lone 4 71 - 6 - HG3 GLU 94 - HG2 GLU 75 lone 4 78 - 5 - HB2 GLN 86 - HG2 GLU 75 lone 4 79 - 5 - HG2 GLN 49 - HG2 GLU 75 lone 3 44 - 8 - ~9370=1, ~9372=1 HG2 GLN 96 - HG2 GLU 75 lone 3 79 - 4 - HB2 GLN 19 - HG2 GLU 75 lone 3 80 - 3 - HB2 GLN 19 - HG2 GLU 54 lone 2 100 - 2 - HG2 GLN 86 - HG2 GLU 75 lone 2 63 - 4 - HG2 GLN 89 - HG2 GLU 54 lone 2 96 - 2 - HG2 GLN 49 - HG2 GLU 54 lone 2 63 - 3 - HG3 GLN 89 - HG2 GLU 54 lone 2 85 - 2 - HB2 GLN 86 - HG2 GLU 54 lone 1 100 - 1 - HG2 GLN 86 - HG2 GLU 54 lone 1 87 - 1 - HG2 GLN 89 - HG2 GLU 75 lone 1 73 - 1 - HG3 GLN 89 - HG2 GLU 75 lone 1 62 - 1 - Peak 1645 from cnoeabs.peaks (8.44, 2.35, 35.99 ppm; 4.38 A): 9 out of 14 assignments used, quality = 0.92: * H LEU 55 + HG2 GLU 54 OK 55 100 - 55 - 3.6/1618=17, 1652/1.8=15...(8) H ASN 78 + HG2 GLU 54 OK 32 99 - 33 - 1652/1.8=8, 1620/3.9=6...(7) H ASP 82 + HG2 GLU 54 OK 21 94 - 23 - 10393=5, 1652/1.8=4...(9) H LEU 55 + HG2 GLU 75 OK 20 80 - 25 - 3.6/1618=6, 2357/3.8=5...(7) H THR 74 + HG2 GLU 75 OK 20 53 - 38 - 7049/4.9=9, 2357/3.8=7...(10) H ASP 82 + HG2 GLU 75 OK 19 70 - 28 - 10393=6, 10361/4.9=5...(8) H ASN 78 + HG2 GLU 75 OK 18 77 - 24 - 2357/3.8=10, 4.1/9465=5...(4) H THR 74 + HG2 GLU 54 OK 16 75 - 21 - 1652/1.8=4, 4.6/7063=3...(8) H ALA 22 + HG2 GLU 54 OK 11 97 - 11 - 1652/1.8=3, 1620/3.9=1...(4) H HIS 7 - HG2 GLU 54 lone 6 75 - 7 - 1652/1.8=2 H TRP 48 - HG2 GLU 54 lone 5 79 - 6 - 1652/1.8=2 H ALA 22 - HG2 GLU 75 lone 4 74 - 5 - 2357/3.8=1 H HIS 7 - HG2 GLU 75 lone 2 53 - 4 - H TRP 48 - HG2 GLU 75 lone 2 56 - 3 - Peak 1646 from cnoeabs.peaks (7.64, 2.26, 35.99 ppm; 3.80 A): 4 out of 7 assignments used, quality = 0.92: * H GLU 54 + HG3 GLU 54 OK 79 100 - 79 - 5.2=39, 3.0/1647=20...(10) H GLU 94 + HG3 GLU 54 OK 49 99 - 50 - 7184=9, 1639/1.8=7...(16) HE22 GLN 96 + HG3 GLU 54 OK 18 100 - 18 - 1614/3.9=2, 7227=2...(6) H LYS 84 + HG3 GLU 54 OK 13 91 - 15 - 6687/1.8=2, 6684/3.9=2...(5) HE21 GLN 19 - HG3 GLU 54 lone 7 100 - 7 - HD21 ASN 108 - HG3 GLU 54 lone 7 100 - 7 - 1639/1.8=1, 3.5/8347=1 HD21 ASN 20 - HG3 GLU 54 lone 4 100 - 4 - Peak 1647 from cnoeabs.peaks (4.04, 2.26, 35.99 ppm; 3.57 A): 2 out of 4 assignments used, quality = 0.95: * HA GLU 54 + HG3 GLU 54 OK 92 100 - 92 - 3.9=75, 1618/1.8=19...(18) HA GLU 75 + HG3 GLU 54 OK 34 98 - 35 - 2354/1.8=7, 2352=4...(11) HA ALA 93 - HG3 GLU 54 OK 19 81 - 24 - 3.6/1646=6, 2.1/10093=4...(10) HA2 GLY 106 - HG3 GLU 54 lone 1 71 - 1 - Peak 1648 from cnoeabs.peaks (1.96, 2.26, 35.99 ppm; 2.91 A): 1 out of 19 assignments used, quality = 0.96: * HB2 GLU 54 + HG3 GLU 54 OK 96 100 - 96 - 3.0=92, 1.8/1649=16...(15) HG13 ILE 90 - HG3 GLU 54 OK 33 100 - 33 - 1.8/1649=6, 1641/1.8=3...(9) HB2 GLU 94 - HG3 GLU 54 OK 32 88 - 37 - 1.8/1649=6, 3.0/2614=4...(9) HB ILE 90 - HG3 GLU 54 OK 20 77 - 27 - 3.0/1649=4, 1641/1.8=2...(8) HB3 GLU 101 - HG3 GLU 54 OK 17 99 - 17 - 1.8/1650=3, 1641/1.8=2 HG3 PRO 100 - HG3 GLU 54 OK 11 100 - 11 - 2.3/1650=2, 1641/1.8=1 HG2 PRO 100 - HG3 GLU 54 OK 11 100 - 11 - 2.3/1650=2, 1641/1.8=1 HB2 GLN 72 - HG3 GLU 54 poor 9 68 - 14 - 4.5/8337=1, ~9942=1 HB3 PRO 100 - HG3 GLU 54 poor 7 61 - 11 - 1.8/1650=2 HB3 GLU 63 - HG3 GLU 54 lone 5 97 - 5 - HB VAL 69 - HG3 GLU 54 lone 5 96 - 5 - HB3 GLN 19 - HG3 GLU 54 lone 5 88 - 5 - HB3 GLN 89 - HG3 GLU 54 lone 5 100 - 4 - HB3 LEU 70 - HG3 GLU 54 lone 4 99 - 4 - HB2 GLN 27 - HG3 GLU 54 lone 3 94 - 3 - HB3 GLN 27 - HG3 GLU 54 lone 2 91 - 3 - HB VAL 6 - HG3 GLU 54 lone 2 63 - 3 - HB2 LYS 31 - HG3 GLU 54 lone 1 90 - 1 - HG3 PRO 43 - HG3 GLU 54 lone 1 75 - 1 - Peak 1649 from cnoeabs.peaks (2.14, 2.26, 35.99 ppm; 2.80 A): 3 out of 7 assignments used, quality = 0.97: * HB3 GLU 54 + HG3 GLU 54 OK 92 100 - 92 - 3.0=82, 1642/1.8=12...(15) HB3 GLU 94 + HG3 GLU 54 OK 36 100 - 37 - 1642/1.8=5, 3.0/2614=4...(10) HG2 GLU 94 + HG3 GLU 54 OK 36 100 - 36 - 2614=8, 1642/1.8=4...(12) HG12 ILE 90 - HG3 GLU 54 OK 32 99 - 33 - 1642/1.8=5, 1.8/1648=4...(9) HG3 GLU 63 - HG3 GLU 54 lone 3 79 - 4 - HG2 GLU 63 - HG3 GLU 54 lone 3 77 - 4 - HG2 GLU 110 - HG3 GLU 54 lone 1 90 - 1 - Peak 1650 from cnoeabs.peaks (2.35, 2.26, 35.99 ppm; 2.40 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 54 + HG3 GLU 54 OK 100 100 - 100 - 1.8=100 HB2 GLU 101 - HG3 GLU 54 OK 13 99 - 13 - 1.8/1648=1, 2847=1...(4) HG2 GLU 75 - HG3 GLU 54 OK 13 82 - 15 - 3.8/1647=2, 1644=2...(7) HB2 PRO 100 - HG3 GLU 54 lone 8 88 - 8 - HB3 LEU 17 - HG3 GLU 54 lone 7 96 - 7 - 3.1/8344=1 HB2 GLN 81 - HG3 GLU 54 lone 4 99 - 4 - HB3 ASP 26 - HG3 GLU 54 lone 2 91 - 2 - HB2 ASP 26 - HG3 GLU 54 lone 2 84 - 2 - HB2 PHE 41 - HG3 GLU 54 lone 2 63 - 2 - HG2 GLU 56 - HG3 GLU 54 lone 1 61 - 1 - Peak 1651 from cnoeabs.peaks (2.26, 2.26, 35.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 54 + HG3 GLU 54 OK 100 100 - 100 Peak 1652 from cnoeabs.peaks (8.44, 2.26, 35.99 ppm; 4.50 A): 5 out of 7 assignments used, quality = 0.83: * H LEU 55 + HG3 GLU 54 OK 59 100 - 59 - 3.6/1647=22, 4.6/1649=14...(7) H ASN 78 + HG3 GLU 54 OK 34 99 - 35 - 4.1/8347=7, 1620/3.9=7...(9) H THR 74 + HG3 GLU 54 OK 17 75 - 23 - 1645/1.8=3, 1620/3.9=2...(10) H ASP 82 + HG3 GLU 54 OK 16 94 - 17 - 10393/1.8=4, 1620/3.9=2...(5) H ALA 22 + HG3 GLU 54 OK 11 97 - 11 - 1645/1.8=2, 1620/3.9=2...(5) H HIS 7 - HG3 GLU 54 lone 6 75 - 8 - 1645/1.8=1, 4.3/8344=1 H TRP 48 - HG3 GLU 54 lone 6 79 - 8 - 4.6/9367=2 Peak 1653 from cnoeabs.peaks (8.44, 3.71, 57.04 ppm; 3.75 A): 1 out of 14 assignments used, quality = 1.00: * H LEU 55 + HA LEU 55 OK 100 100 - 100 - 3.0=100 H ASN 78 - HA LEU 55 OK 29 99 - 30 - 6702=5, 6715/3.6=5...(9) H LEU 55 - HA GLN 96 OK 26 89 - 30 - 6702=5, 4.0/1672=3...(14) H ALA 22 - HA LEU 55 OK 23 97 - 24 - 1662/3.0=4, 1671/3.0=4...(9) H TRP 48 - HA LEU 55 OK 10 79 - 13 - 1671/3.0=2, 1662/3.0=2...(7) H ASP 82 - HA LEU 55 lone 7 94 - 8 - 6715/3.6=1 H THR 74 - HA LEU 55 lone 7 75 - 9 - 6715/3.6=1, 1671/3.0=1 H ASN 78 - HA GLN 96 lone 4 86 - 5 - H ASP 82 - HA GLN 96 lone 3 79 - 4 - ~10389=1 H HIS 7 - HA LEU 55 lone 3 75 - 3 - H ALA 22 - HA GLN 96 lone 2 83 - 3 - H THR 74 - HA GLN 96 lone 2 60 - 4 - H TRP 48 - HA GLN 96 lone 1 64 - 2 - H HIS 7 - HA GLN 96 lone 1 60 - 1 - Peak 1654 from cnoeabs.peaks (3.71, 3.71, 57.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 55 + HA LEU 55 OK 100 100 - 100 HA GLN 96 + HA GLN 96 OK 84 84 - 100 Peak 1655 from cnoeabs.peaks (1.60, 3.71, 57.04 ppm; 3.84 A): 4 out of 36 assignments used, quality = 1.00: * HB2 LEU 55 + HA LEU 55 OK 100 100 - 100 - 3.0=100 HB2 ARG 66 + HA LEU 55 OK 58 96 - 60 - 1.8/2042=5, 1673/3.0=5...(33) HD2 LYS 58 + HA LEU 55 OK 53 95 - 56 - 1.8/9565=9, 3.0/9563=7...(26) HB2 LEU 70 + HA LEU 55 OK 47 100 - 47 - 2211/3.9=9, 3.1/1658=6...(22) HG13 ILE 67 - HA LEU 55 OK 34 100 - 34 - 2124/3.6=4, 1673/3.0=3...(18) HB2 LEU 55 - HA GLN 96 OK 31 89 - 35 - 1663=5, 1.8/1672=5...(15) HG LEU 36 - HA LEU 55 OK 25 61 - 41 - 2.1/9162=8, 2.1/9163=5...(20) HB2 ARG 66 - HA GLN 96 OK 23 82 - 28 - 1.8/2042=3, ~7207=2...(14) HB2 GLN 50 - HA LEU 55 OK 22 91 - 24 - 1.8/1413=3, 3.0/1422=2...(12) HB ILE 28 - HA LEU 55 OK 20 96 - 20 - 751/3.6=2, 2.1/1656=2...(5) HG13 ILE 77 - HA LEU 55 OK 19 75 - 25 - ~7110=3, ~2469=2...(13) HD2 LYS 58 - HA GLN 96 OK 13 80 - 16 - 1.8/9565=3, 3.0/9563=2...(6) HB ILE 11 - HA LEU 55 OK 13 82 - 15 - 159/3.0=1, 3.2/1656=1, ~9505=1 HB3 LYS 13 - HA LEU 55 OK 12 100 - 12 - 273/3.6=2, 4.6/1660=1 QB ALA 62 - HA LEU 55 OK 10 81 - 13 - 8393/3.9=3, 8393/1659=1 HD3 LYS 31 - HA LEU 55 lone 8 92 - 9 - HD2 LYS 31 - HA LEU 55 lone 8 92 - 9 - HB2 GLN 50 - HA GLN 96 lone 7 75 - 9 - 1.8/1413=1 HB2 ARG 44 - HA GLN 96 lone 6 80 - 7 - 10897/4.2=2, 1263/3.0=1 HB2 ARG 44 - HA LEU 55 lone 6 95 - 6 - HG LEU 36 - HA GLN 96 lone 5 48 - 10 - 2.1/9162=2, 2.1/9163=2 HG13 ILE 67 - HA GLN 96 lone 5 88 - 5 - HB3 PRO 43 - HA LEU 55 lone 4 63 - 7 - HB3 LYS 13 - HA GLN 96 lone 4 88 - 5 - HB2 LEU 70 - HA GLN 96 lone 3 88 - 4 - HG2 ARG 44 - HA LEU 55 lone 3 75 - 4 - HG3 ARG 44 - HA LEU 55 lone 3 71 - 4 - HB ILE 11 - HA GLN 96 lone 3 67 - 4 - QB ALA 62 - HA GLN 96 lone 3 65 - 5 - HG2 ARG 44 - HA GLN 96 lone 3 60 - 5 - HG3 ARG 44 - HA GLN 96 lone 3 57 - 5 - HB ILE 28 - HA GLN 96 lone 2 81 - 3 - HD2 LYS 31 - HA GLN 96 lone 2 77 - 3 - HD3 LYS 31 - HA GLN 96 lone 2 77 - 3 - HG13 ILE 77 - HA GLN 96 lone 1 60 - 2 - HB3 PRO 43 - HA GLN 96 lone 1 50 - 2 - Peak 1656 from cnoeabs.peaks (0.77, 3.71, 57.04 ppm; 4.03 A): 2 out of 24 assignments used, quality = 1.00: * HB3 LEU 55 + HA LEU 55 OK 100 100 - 100 - 3.0=100 QD2 LEU 36 + HA LEU 55 OK 51 91 - 57 - 8248/3.9=9, 9162=9...(26) QD1 ILE 23 - HA LEU 55 OK 35 96 - 37 - 1665/3.0=4, 645/4.3=3...(18) HB3 LEU 55 - HA GLN 96 OK 34 89 - 38 - 1672=6, 1.8/1663=5...(15) QD1 ILE 67 - HA LEU 55 OK 29 73 - 39 - 8429/3.9=7, 2132/3.6=6...(17) HG2 LYS 52 - HA LEU 55 OK 26 87 - 30 - 10432/3.9=7, 1665/3.0=3...(14) QG2 ILE 23 - HA LEU 55 OK 23 70 - 33 - ~617=3, 1665/3.0=3...(18) QG2 VAL 69 - HA LEU 55 OK 22 99 - 23 - 8450/3.9=6, 1665/3.0=3...(8) QG2 ILE 28 - HA LEU 55 OK 22 98 - 22 - 1665/3.0=2, 6718/3.6=1...(6) QD1 ILE 11 - HA LEU 55 OK 20 100 - 19 - 1665/3.0=2, 8743/3.6=2...(5) QD2 LEU 36 - HA GLN 96 OK 14 75 - 18 - 9162=3, 2.1/9163=2, 9146/3.6=2 QG2 ILE 90 - HA LEU 55 OK 12 98 - 12 - ~6699=1, ~1638=1, 6704/3.0=1 QD1 ILE 23 - HA GLN 96 lone 7 82 - 9 - 10311/3.0=1 QD2 LEU 109 - HA LEU 55 lone 6 96 - 7 - QG1 VAL 29 - HA LEU 55 lone 5 95 - 5 - QD1 ILE 11 - HA GLN 96 lone 5 88 - 5 - QG1 VAL 29 - HA GLN 96 lone 4 80 - 5 - QD1 ILE 67 - HA GLN 96 lone 4 59 - 7 - QG2 ILE 23 - HA GLN 96 lone 4 55 - 7 - QG2 VAL 69 - HA GLN 96 lone 3 86 - 4 - HG2 LYS 52 - HA GLN 96 lone 3 71 - 4 - 4.8/6657=1 QG2 ILE 28 - HA GLN 96 lone 3 84 - 3 - QD2 LEU 109 - HA GLN 96 lone 2 82 - 2 - QG2 ILE 90 - HA GLN 96 lone 2 84 - 2 - Peak 1657 from cnoeabs.peaks (1.74, 3.71, 57.04 ppm; 4.19 A): 5 out of 16 assignments used, quality = 1.00: * HG LEU 55 + HA LEU 55 OK 98 100 - 98 - 4.3=95, 2.1/1696=19...(17) HB2 GLN 96 + HA GLN 96 OK 77 77 - 100 - 3.0=100 HB3 PRO 35 + HA GLN 96 OK 61 84 - 73 - 998=9, 2.3/1014=8...(29) HB3 ARG 66 + HA LEU 55 OK 55 79 - 69 - 9708/3.9=8, 6719/3.6=7...(33) HB3 LEU 36 + HA LEU 55 OK 51 100 - 51 - 3.1/9162=8, 3.1/9163=5...(24) HG12 ILE 23 - HA LEU 55 OK 38 88 - 43 - 1685/3.9=4, 1680=4...(19) HG LEU 55 - HA GLN 96 OK 33 89 - 37 - 2.1/1696=6, 2.1/1658=5...(14) HB3 PRO 35 - HA LEU 55 OK 32 98 - 33 - 998=4, 1675/3.0=3...(14) HB ILE 23 - HA LEU 55 OK 30 75 - 40 - 617/3.0=4, 615/4.3=3...(20) HB2 GLN 96 - HA LEU 55 OK 30 92 - 32 - 1.8/2652=3, 2642=3...(17) HB3 ARG 66 - HA GLN 96 OK 24 64 - 37 - 2042=4, 7207/3.0=4...(22) HB3 LEU 36 - HA GLN 96 OK 15 88 - 16 - 3.1/9162=2, 3.1/9163=2...(5) HB VAL 25 - HA LEU 55 OK 13 65 - 20 - 8150/3.9=4, 8943/3.9=2...(7) HG12 ILE 23 - HA GLN 96 poor 9 73 - 12 - 1680=1 HB ILE 23 - HA GLN 96 lone 5 60 - 9 - HB VAL 25 - HA GLN 96 lone 4 52 - 8 - 7233/3.6=1 Peak 1658 from cnoeabs.peaks (0.43, 3.71, 57.04 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 55 + HA LEU 55 OK 100 100 - 100 - 3.9=100 QD1 LEU 70 + HA LEU 55 OK 63 99 - 64 - 1667/3.0=12, 1676/3.0=12...(17) QD2 LEU 15 - HA LEU 55 OK 43 99 - 43 - 1676/3.0=8, 1667/3.0=8...(11) QD1 LEU 55 - HA GLN 96 OK 33 89 - 37 - 2.1/1696=6, 1688=5...(14) QD1 LEU 70 - HA GLN 96 lone 7 86 - 9 - QD2 LEU 15 - HA GLN 96 lone 5 86 - 5 - Peak 1659 from cnoeabs.peaks (0.33, 3.71, 57.04 ppm; 3.07 A): 5 out of 10 assignments used, quality = 0.92: * QD2 LEU 55 + HA LEU 55 OK 69 100 - 69 - 3.9=48, 1698/3.0=6...(16) HB2 LYS 58 + HA LEU 55 OK 38 92 - 42 - 3.7/9561=7, 3.0/9563=4...(17) QG2 ILE 61 + HA LEU 55 OK 38 100 - 38 - 3.3/8380=7, 1677/3.0=5...(14) QD2 LEU 55 + HA GLN 96 OK 21 89 - 24 - 1696=6, 2.1/1658=2...(9) QG1 VAL 21 + HA LEU 55 OK 11 90 - 12 - 1668/3.0=2, 6707/3.0=1...(4) QG2 VAL 76 - HA GLN 96 poor 8 50 - 16 - 1696=2, 2406/3.0=2...(6) HB2 LYS 58 - HA GLN 96 lone 7 77 - 10 - 3.7/9561=2, 3.0/9563=1 QG2 ILE 61 - HA GLN 96 lone 7 87 - 8 - 3.3/8380=2 QG2 VAL 76 - HA LEU 55 lone 6 63 - 9 - 1696=2 QG1 VAL 21 - HA GLN 96 lone 5 74 - 6 - 585/4.8=3, ~7205=1 Peak 1660 from cnoeabs.peaks (8.54, 3.71, 57.04 ppm; 5.14 A): 2 out of 12 assignments used, quality = 1.00: * H GLU 56 + HA LEU 55 OK 100 100 - 100 - 3.6=100 H ILE 67 + HA LEU 55 OK 64 100 - 65 - 9751/3.9=12, 1678/3.0=11...(20) H GLU 56 - HA GLN 96 OK 39 89 - 44 - 6716=6, 4.7/1696=5...(12) H VAL 14 - HA LEU 55 OK 27 100 - 27 - 1678/3.0=4, 1669/3.0=4...(7) H ILE 28 - HA LEU 55 OK 24 84 - 29 - 1669/3.0=4, 1678/3.0=4...(10) H ILE 67 - HA GLN 96 OK 19 88 - 22 - 4.7/2042=3, 6875/3.0=2...(6) H ASP 46 - HA LEU 55 poor 10 75 - 12 - 9751/3.9=2, 1669/3.0=2...(5) H SER 9 - HA LEU 55 poor 9 61 - 14 - 6715/3.0=2, 1669/3.0=2...(6) H ILE 28 - HA GLN 96 lone 6 68 - 9 - 4.5/8981=2 H VAL 14 - HA GLN 96 lone 6 89 - 7 - 8811/3.0=2 H ASP 46 - HA GLN 96 lone 2 60 - 4 - H SER 9 - HA GLN 96 lone 2 48 - 4 - Peak 1662 from cnoeabs.peaks (8.44, 1.60, 41.59 ppm; 4.29 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 55 + HB2 LEU 55 OK 100 100 - 100 - 4.0=100 H ALA 22 - HB2 LEU 55 OK 36 97 - 38 - 1671/1.8=7, 1679/3.0=5...(14) H ASN 78 - HB2 LEU 55 OK 35 99 - 35 - 1671/1.8=6, 6706/3.1=5...(11) H TRP 48 - HB2 LEU 55 OK 17 79 - 21 - 1671/1.8=4, ~9318=2...(10) H THR 74 - HB2 LEU 55 poor 9 75 - 11 - 1671/1.8=2, 6715/4.6=1...(5) H ASP 82 - HB2 LEU 55 lone 8 94 - 8 - 1671/1.8=1, 1653/3.0=1...(4) H HIS 7 - HB2 LEU 55 lone 4 75 - 5 - Peak 1663 from cnoeabs.peaks (3.71, 1.60, 41.59 ppm; 4.41 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 55 + HB2 LEU 55 OK 100 100 - 100 - 3.0=100 HD2 PRO 35 - HB2 LEU 55 OK 43 98 - 43 - 1672/1.8=6, 1696/3.1=5...(19) HA GLN 96 - HB2 LEU 55 OK 40 98 - 41 - 1672/1.8=6, 1696/3.1=5...(15) HA GLN 50 - HB2 LEU 55 OK 34 99 - 34 - 1672/1.8=4, 1391=4...(15) HA GLU 63 - HB2 LEU 55 OK 21 70 - 31 - 10457/4.6=3, 1672/1.8=3...(11) HA LEU 83 - HB2 LEU 55 OK 14 91 - 16 - 1672/1.8=2, 1696/3.1=2...(6) HB3 SER 38 - HB2 LEU 55 OK 13 100 - 13 - 1672/1.8=2, 1696/3.1=2...(5) HB2 SER 34 - HB2 LEU 55 lone 4 73 - 5 - Peak 1664 from cnoeabs.peaks (1.60, 1.60, 41.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 55 + HB2 LEU 55 OK 100 100 - 100 Peak 1665 from cnoeabs.peaks (0.77, 1.60, 41.59 ppm; 3.53 A): 3 out of 12 assignments used, quality = 1.00: * HB3 LEU 55 + HB2 LEU 55 OK 100 100 - 100 - 1.8=100 QD2 LEU 36 + HB2 LEU 55 OK 53 91 - 59 - 8248/3.1=9, 9162/3.0=5...(25) QD1 ILE 23 + HB2 LEU 55 OK 45 96 - 47 - 645/3.0=4, 2.1/1666=3...(27) HG2 LYS 52 - HB2 LEU 55 OK 39 87 - 45 - 10432/3.1=7, ~10433=4...(24) QD1 ILE 67 - HB2 LEU 55 OK 37 73 - 51 - 8429/3.1=7, ~9754=4...(21) QG2 VAL 69 - HB2 LEU 55 OK 32 99 - 33 - 8450/3.1=6, ~8451=4...(13) QG2 ILE 23 - HB2 LEU 55 OK 31 70 - 45 - ~617=3, ~628=3...(25) QD1 ILE 11 - HB2 LEU 55 OK 26 100 - 26 - 187=1, 647/3.0=1...(10) QG2 ILE 28 - HB2 LEU 55 OK 26 98 - 26 - 4.0/1669=2, 3.2/777=2...(10) QG2 ILE 90 - HB2 LEU 55 OK 10 98 - 10 - QG1 VAL 29 - HB2 LEU 55 lone 6 95 - 6 - QD2 LEU 109 - HB2 LEU 55 lone 6 96 - 6 - Peak 1666 from cnoeabs.peaks (1.74, 1.60, 41.59 ppm; 4.40 A): 5 out of 8 assignments used, quality = 1.00: * HG LEU 55 + HB2 LEU 55 OK 100 100 - 100 - 3.0=100 HB3 ARG 66 + HB2 LEU 55 OK 74 79 - 94 - 9708/3.1=11, ~9710=9...(62) HB3 LEU 36 + HB2 LEU 55 OK 71 100 - 72 - 1675/1.8=6, ~8248=5...(39) HG12 ILE 23 + HB2 LEU 55 OK 56 88 - 64 - 1685/3.1=5, 1684/3.1=5...(35) HB ILE 23 + HB2 LEU 55 OK 48 75 - 64 - 617/1.8=5, ~628=5...(45) HB3 PRO 35 - HB2 LEU 55 OK 43 98 - 43 - 3.0/1663=5, 1675/1.8=4...(21) HB2 GLN 96 - HB2 LEU 55 OK 35 92 - 38 - 3.0/1663=5, ~1672=3...(18) HB VAL 25 - HB2 LEU 55 OK 27 65 - 42 - ~8947=6, 8150/3.1=5...(19) Peak 1667 from cnoeabs.peaks (0.43, 1.60, 41.59 ppm; 3.61 A): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 55 + HB2 LEU 55 OK 100 100 - 100 - 3.1=100 QD1 LEU 70 + HB2 LEU 55 OK 73 99 - 74 - 1676/1.8=12, 1700/3.1=9...(29) QD2 LEU 15 + HB2 LEU 55 OK 46 99 - 47 - 1676/1.8=8, 1700/3.1=6...(18) Peak 1668 from cnoeabs.peaks (0.33, 1.60, 41.59 ppm; 3.92 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 55 + HB2 LEU 55 OK 100 100 - 100 - 3.1=100 QG2 ILE 61 + HB2 LEU 55 OK 69 100 - 70 - 1677/1.8=10, ~8351=7...(28) HB2 LYS 58 + HB2 LEU 55 OK 57 92 - 62 - 1677/1.8=8, 1659/3.0=7...(26) QG1 VAL 21 - HB2 LEU 55 OK 23 90 - 26 - 4.3/1662=3, 1677/1.8=3...(12) QG2 VAL 76 - HB2 LEU 55 OK 11 63 - 17 - 1677/1.8=2, 1696/3.0=1...(8) Peak 1669 from cnoeabs.peaks (8.54, 1.60, 41.59 ppm; 4.74 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 56 + HB2 LEU 55 OK 100 100 - 100 - 4.6=100 H ILE 67 + HB2 LEU 55 OK 70 100 - 70 - 9751/3.1=12, 1678/1.8=11...(21) H VAL 14 - HB2 LEU 55 OK 30 100 - 30 - 1678/1.8=5, 6708/4.0=3...(10) H ILE 28 - HB2 LEU 55 OK 29 84 - 35 - 1678/1.8=5, 1702/3.1=3...(15) H SER 9 - HB2 LEU 55 OK 11 61 - 18 - 1678/1.8=2, 6720/3.1=2...(7) H ASP 46 - HB2 LEU 55 OK 11 75 - 14 - 9751/3.1=2, 1678/1.8=2...(4) Peak 1671 from cnoeabs.peaks (8.44, 0.77, 41.59 ppm; 4.54 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 55 + HB3 LEU 55 OK 100 100 - 100 - 4.0=100 H ALA 22 - HB3 LEU 55 OK 41 97 - 43 - 1662/1.8=7, 1679/3.0=5...(14) H ASN 78 - HB3 LEU 55 OK 35 99 - 36 - 1662/1.8=7, 6706/3.1=5...(8) H TRP 48 - HB3 LEU 55 OK 22 79 - 28 - 3.0/9318=4, 3.6/8303=4...(13) H THR 74 - HB3 LEU 55 OK 12 75 - 16 - 1662/1.8=2, 3.6/8493=2...(8) H ASP 82 - HB3 LEU 55 lone 9 94 - 9 - 1662/1.8=2, 1653/3.0=1...(4) H HIS 7 - HB3 LEU 55 lone 4 75 - 5 - Peak 1672 from cnoeabs.peaks (3.71, 0.77, 41.59 ppm; 4.26 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 55 + HB3 LEU 55 OK 100 100 - 100 - 3.0=100 HD2 PRO 35 - HB3 LEU 55 OK 40 98 - 41 - 1663/1.8=6, 1696/3.1=5...(18) HA GLN 96 - HB3 LEU 55 OK 39 98 - 39 - 1663/1.8=5, 1696/3.1=5...(15) HA GLN 50 - HB3 LEU 55 OK 27 99 - 28 - 1663/1.8=5, 1696/3.1=3...(13) HA GLU 63 - HB3 LEU 55 OK 17 70 - 25 - 1663/1.8=3, 1964/3.0=3...(8) HA LEU 83 - HB3 LEU 55 OK 16 91 - 17 - 1663/1.8=2, 1696/3.1=2...(8) HB3 SER 38 - HB3 LEU 55 OK 12 100 - 12 - 1663/1.8=2, 1696/3.1=2 HB2 SER 34 - HB3 LEU 55 lone 4 73 - 5 - Peak 1673 from cnoeabs.peaks (1.60, 0.77, 41.59 ppm; 3.60 A): 5 out of 18 assignments used, quality = 1.00: * HB2 LEU 55 + HB3 LEU 55 OK 100 100 - 100 - 1.8=100 HB2 ARG 66 + HB3 LEU 55 OK 80 96 - 83 - 2.9/11165=7, ~9708=6...(55) HB2 LEU 70 + HB3 LEU 55 OK 68 100 - 68 - 2211/3.1=9, 3.1/1676=9...(37) HD2 LYS 58 + HB3 LEU 55 OK 54 95 - 57 - 3.6/1677=5, ~9565=4...(32) HG13 ILE 67 + HB3 LEU 55 OK 49 100 - 49 - ~8429=5, ~9754=5...(24) HG LEU 36 - HB3 LEU 55 OK 36 61 - 59 - ~8248=5, 2.1/1062=5...(35) HB ILE 28 - HB3 LEU 55 OK 27 96 - 28 - 754=2, 3.9/1678=2...(10) HG13 ILE 77 - HB3 LEU 55 OK 22 75 - 29 - 2.1/8512=5, ~9976=3...(13) HB ILE 11 - HB3 LEU 55 OK 22 82 - 26 - 2.1/167=2, 159=2...(6) HB2 GLN 50 - HB3 LEU 55 OK 18 91 - 20 - 3.0/1672=2, ~1663=2...(6) HB3 LYS 13 - HB3 LEU 55 OK 17 100 - 17 - 4.6/1678=2, 273/4.6=1...(5) QB ALA 62 - HB3 LEU 55 OK 12 81 - 15 - 8393/3.1=3, ~6810=2...(5) HD3 LYS 31 - HB3 LEU 55 OK 10 92 - 11 - HD2 LYS 31 - HB3 LEU 55 OK 10 92 - 11 - HB2 ARG 44 - HB3 LEU 55 lone 5 95 - 6 - HG2 ARG 44 - HB3 LEU 55 lone 4 75 - 5 - HG3 ARG 44 - HB3 LEU 55 lone 3 71 - 5 - HB3 PRO 43 - HB3 LEU 55 lone 3 63 - 5 - Peak 1674 from cnoeabs.peaks (0.77, 0.77, 41.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 55 + HB3 LEU 55 OK 100 100 - 100 Peak 1675 from cnoeabs.peaks (1.74, 0.77, 41.59 ppm; 4.30 A): 5 out of 8 assignments used, quality = 1.00: * HG LEU 55 + HB3 LEU 55 OK 100 100 - 100 - 3.0=100 HB3 ARG 66 + HB3 LEU 55 OK 73 79 - 93 - 9708/3.1=10, 2.9/11165=9...(60) HB3 LEU 36 + HB3 LEU 55 OK 73 100 - 73 - 1038=6, 1666/1.8=6...(41) HG12 ILE 23 + HB3 LEU 55 OK 57 88 - 65 - 3.0/617=6, 1.8/641=5...(36) HB ILE 23 + HB3 LEU 55 OK 49 75 - 65 - 617=5, 615/3.0=4, ~628=4...(45) HB3 PRO 35 - HB3 LEU 55 OK 42 98 - 43 - 3.0/1672=5, 1666/1.8=4...(22) HB2 GLN 96 - HB3 LEU 55 OK 34 92 - 37 - 3.0/1672=5, ~1663=3...(17) HB VAL 25 - HB3 LEU 55 OK 28 65 - 43 - ~8947=6, 8150/3.1=5...(18) Peak 1676 from cnoeabs.peaks (0.43, 0.77, 41.59 ppm; 3.75 A): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 55 + HB3 LEU 55 OK 100 100 - 100 - 3.1=100 QD1 LEU 70 + HB3 LEU 55 OK 76 99 - 77 - 1667/1.8=13, 1700/3.1=10...(30) QD2 LEU 15 + HB3 LEU 55 OK 50 99 - 51 - 1667/1.8=8, 1700/3.1=6...(18) Peak 1677 from cnoeabs.peaks (0.33, 0.77, 41.59 ppm; 3.95 A): 3 out of 5 assignments used, quality = 1.00: * QD2 LEU 55 + HB3 LEU 55 OK 100 100 - 100 - 3.1=100 QG2 ILE 61 + HB3 LEU 55 OK 73 100 - 73 - 9616=11, 1668/1.8=10...(28) HB2 LYS 58 + HB3 LEU 55 OK 57 92 - 62 - 1668/1.8=8, 1659/3.0=7...(27) QG1 VAL 21 - HB3 LEU 55 OK 22 90 - 24 - 4.3/1671=3, 1668/1.8=3...(10) QG2 VAL 76 - HB3 LEU 55 OK 11 63 - 17 - 1668/1.8=2, 1696/3.0=1...(7) Peak 1678 from cnoeabs.peaks (8.54, 0.77, 41.59 ppm; 4.70 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 56 + HB3 LEU 55 OK 100 100 - 100 - 4.6=100 H ILE 67 + HB3 LEU 55 OK 70 100 - 70 - 9751/3.1=12, 1669/1.8=11...(22) H VAL 14 - HB3 LEU 55 OK 29 100 - 29 - 1669/1.8=5, 6708/4.0=3...(10) H ILE 28 - HB3 LEU 55 OK 28 84 - 34 - 1669/1.8=5, 1702/3.1=2...(14) H ASP 46 - HB3 LEU 55 OK 10 75 - 14 - 9751/3.1=2, 1669/1.8=2...(5) H SER 9 - HB3 LEU 55 OK 10 61 - 17 - 1669/1.8=2, 6720/3.1=2...(5) Peak 1679 from cnoeabs.peaks (8.44, 1.74, 25.56 ppm; 3.95 A): 4 out of 14 assignments used, quality = 0.94: * H LEU 55 + HG LEU 55 OK 80 100 - 80 - 4.8=56, 6706/2.1=16...(10) H ALA 22 + HG LEU 55 OK 35 97 - 36 - 1695/2.1=5, 1662/3.0=5...(12) H ALA 22 + HG12 ILE 23 OK 34 74 - 46 - ~8910=10, ~8911=7...(11) H ASN 78 + HG LEU 55 OK 29 99 - 29 - 6706/2.1=6, 1695/2.1=5...(7) H LEU 55 - HG12 ILE 23 OK 23 80 - 29 - 6705=4, 4.5/1685=3...(11) H TRP 48 - HG LEU 55 OK 13 79 - 16 - 1671/3.0=2, 1695/2.1=2...(8) H ASN 78 - HG12 ILE 23 poor 10 77 - 13 - 3.6/8914=3, 6704/2.1=2...(4) H TRP 48 - HG12 ILE 23 poor 8 56 - 14 - ~9318=4, ~8058=3...(5) H THR 74 - HG LEU 55 lone 7 75 - 9 - 1671/3.0=1, 1695/2.1=1...(4) H ASP 82 - HG LEU 55 lone 6 94 - 7 - 1695/2.1=1, 1662/3.0=1 H HIS 7 - HG LEU 55 lone 3 75 - 4 - H THR 74 - HG12 ILE 23 lone 2 53 - 4 - H ASP 82 - HG12 ILE 23 lone 2 70 - 3 - H HIS 7 - HG12 ILE 23 lone 1 53 - 1 - Peak 1680 from cnoeabs.peaks (3.71, 1.74, 25.56 ppm; 4.44 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 55 + HG LEU 55 OK 100 100 - 100 - 4.3=100 HD2 PRO 35 + HG LEU 55 OK 46 98 - 47 - 963=6, 1696/2.1=6...(16) HA GLN 96 - HG LEU 55 OK 38 98 - 39 - 1696/2.1=6, 1658/2.1=5...(14) HA LEU 55 - HG12 ILE 23 OK 37 80 - 47 - 3.9/1685=5, 3.9/1684=4...(21) HA GLN 50 - HG LEU 55 OK 25 99 - 25 - 1663/3.0=4, 1696/2.1=4...(8) HD2 PRO 35 - HG12 ILE 23 OK 24 75 - 32 - 963/3.0=3, 963=3...(15) HA LEU 83 - HG12 ILE 23 OK 22 67 - 33 - 10535/1.8=5, ~10545=4...(12) HA GLU 63 - HG LEU 55 OK 19 70 - 27 - 1964=3, 1696/2.1=3...(10) HA GLU 63 - HG12 ILE 23 OK 17 48 - 36 - 1964=5, ~635=5...(12) HA LEU 83 - HG LEU 55 OK 14 91 - 15 - 1696/2.1=2, 1672/3.0=2...(6) HB3 SER 38 - HG LEU 55 OK 13 100 - 12 - 1696/2.1=2, 1663/3.0=2...(6) HA GLN 96 - HG12 ILE 23 OK 10 75 - 13 - 3.0/2653=1, 3.6/7233=1 HB2 SER 34 - HG LEU 55 lone 7 73 - 10 - 4.9/963=3, 4.9/971=3 HA GLN 50 - HG12 ILE 23 lone 5 77 - 6 - HB2 SER 34 - HG12 ILE 23 lone 3 51 - 7 - 4.9/963=1, 4.9/971=1 HB3 SER 38 - HG12 ILE 23 lone 3 78 - 4 - Peak 1681 from cnoeabs.peaks (1.60, 1.74, 25.56 ppm; 4.79 A): 7 out of 36 assignments used, quality = 1.00: * HB2 LEU 55 + HG LEU 55 OK 100 100 - 100 - 3.0=100 HB2 ARG 66 + HG LEU 55 OK 93 96 - 97 - ~9710=14, ~9708=14...(53) HB2 LEU 70 + HG LEU 55 OK 87 100 - 87 - 2211/2.1=17, ~8566=13...(34) HG13 ILE 67 + HG LEU 55 OK 67 100 - 67 - ~8429=12, ~9754=11...(30) HD2 LYS 58 + HG LEU 55 OK 67 95 - 71 - ~9499=9, ~1817=8...(29) HB2 LEU 55 + HG12 ILE 23 OK 57 80 - 71 - 1666=6, 3.1/1685=6...(39) HG LEU 36 + HG LEU 55 OK 47 61 - 77 - ~8248=12, ~8250=11...(36) HG13 ILE 67 - HG12 ILE 23 OK 37 79 - 47 - ~2136=3, ~2104=3, ~638=3...(27) HG13 ILE 77 - HG12 ILE 23 OK 36 53 - 69 - ~8936=16, 2.1/8513=11...(20) HG13 ILE 77 - HG LEU 55 OK 35 75 - 47 - 2.1/8513=8, ~9976=7...(21) HB ILE 28 - HG LEU 55 OK 31 96 - 32 - 1673/3.0=2, 3.9/1686=2...(18) HB2 ARG 66 - HG12 ILE 23 OK 30 73 - 41 - 4.7/6875=3, 3.0/2024=3...(21) HB2 LEU 70 - HG12 ILE 23 OK 28 80 - 36 - ~8935=10, 3.1/10485=4...(12) HB ILE 11 - HG LEU 55 OK 27 82 - 32 - 2.1/11011=2, 3.2/647=2...(16) HB ILE 11 - HG12 ILE 23 OK 27 59 - 45 - ~10288=5, ~189=4...(21) HB2 GLN 50 - HG LEU 55 OK 23 91 - 26 - 1.8/11012=3, ~1663=2...(14) HB ILE 28 - HG12 ILE 23 OK 23 72 - 31 - ~10771=2, 754/3.2=2...(14) HG LEU 36 - HG12 ILE 23 OK 23 42 - 54 - 2.1/1052=4, 3.0/1028=4...(30) QB ALA 62 - HG LEU 55 OK 21 81 - 26 - 8393/2.1=6, ~6810=5...(8) HB3 LYS 13 - HG LEU 55 OK 21 100 - 21 - 4.6/1686=2, 1673/3.0=1...(7) HD2 LYS 31 - HG LEU 55 OK 14 92 - 15 - 9755/2.1=1, ~9442=1 HD3 LYS 31 - HG LEU 55 OK 14 92 - 15 - 9755/2.1=1, ~9442=1 HD2 LYS 58 - HG12 ILE 23 poor 8 71 - 11 - HB2 ARG 44 - HG LEU 55 lone 7 95 - 7 - QB ALA 62 - HG12 ILE 23 poor 7 57 - 12 - 3.7/627=4, 1954/4.9=2 HB3 LYS 13 - HG12 ILE 23 lone 6 79 - 8 - 4.6/1686=2 HG2 ARG 44 - HG LEU 55 lone 5 75 - 7 - HG3 ARG 44 - HG LEU 55 lone 5 71 - 7 - HB3 PRO 43 - HG LEU 55 lone 5 63 - 8 - 4.5/8909=1 HB2 GLN 50 - HG12 ILE 23 lone 4 67 - 6 - HB3 PRO 43 - HG12 ILE 23 lone 3 44 - 8 - 4.5/8909=2, ~8933=1 HD2 LYS 31 - HG12 ILE 23 lone 3 68 - 5 - HD3 LYS 31 - HG12 ILE 23 lone 3 68 - 5 - HB2 ARG 44 - HG12 ILE 23 lone 2 71 - 3 - HG2 ARG 44 - HG12 ILE 23 lone 1 53 - 2 - HG3 ARG 44 - HG12 ILE 23 lone 1 50 - 2 - Peak 1682 from cnoeabs.peaks (0.77, 1.74, 25.56 ppm; 3.42 A): 4 out of 24 assignments used, quality = 1.00: * HB3 LEU 55 + HG LEU 55 OK 100 100 - 100 - 3.0=100 QD1 ILE 23 + HG12 ILE 23 OK 73 73 - 100 - 2.1=100 QD2 LEU 36 + HG LEU 55 OK 54 91 - 59 - 8248/2.1=11, 1052=7...(27) QG2 ILE 23 + HG12 ILE 23 OK 48 48 - 100 - 3.2=100 QD1 ILE 23 - HG LEU 55 OK 43 96 - 45 - 647=4, 2.1/639=4...(20) HG2 LYS 52 - HG LEU 55 OK 40 87 - 46 - 10432/2.1=8, ~10433=5...(15) HB3 LEU 55 - HG12 ILE 23 OK 37 80 - 46 - 641/1.8=4, 617/3.0=4...(24) QG2 VAL 69 - HG LEU 55 OK 32 99 - 32 - 8450/2.1=8, ~8451=6...(10) QD1 ILE 67 - HG LEU 55 OK 32 73 - 43 - 8429/2.1=9, ~9754=5...(18) QG2 ILE 23 - HG LEU 55 OK 28 70 - 41 - 2.1/615=5, 3.2/628=3...(21) QD1 ILE 11 - HG12 ILE 23 OK 27 80 - 34 - 641/1.8=4, 647=4...(13) QD2 LEU 36 - HG12 ILE 23 OK 25 67 - 37 - 1052=4, 2.1/1060=3...(14) HG2 LYS 52 - HG12 ILE 23 OK 22 63 - 35 - 1534/1.8=3, ~8142=3...(17) QD1 ILE 11 - HG LEU 55 OK 22 100 - 22 - 647=2, 1698/2.1=2...(4) QG2 ILE 28 - HG LEU 55 OK 19 98 - 19 - 1698/2.1=2, 1665/3.0=2 QD1 ILE 67 - HG12 ILE 23 OK 14 51 - 27 - 2136/1.8=3, 2134/3.0=2...(10) QD2 LEU 109 - HG12 ILE 23 OK 14 73 - 19 - 641/1.8=2, 617/3.0=2...(6) QG2 ILE 28 - HG12 ILE 23 OK 14 75 - 18 - 620/4.0=2, 641/1.8=1...(5) QG2 ILE 90 - HG12 ILE 23 OK 13 75 - 16 - 620/4.0=2, 641/1.8=1...(5) QG2 VAL 69 - HG12 ILE 23 poor 9 77 - 12 - 11169/8324=1 QG2 ILE 90 - HG LEU 55 lone 8 98 - 9 - QG1 VAL 29 - HG12 ILE 23 poor 8 71 - 11 - 641/1.8=1, 617/3.0=1 QD2 LEU 109 - HG LEU 55 lone 6 96 - 6 - QG1 VAL 29 - HG LEU 55 lone 4 95 - 4 - Peak 1683 from cnoeabs.peaks (1.74, 1.74, 25.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 55 + HG LEU 55 OK 100 100 - 100 HG12 ILE 23 + HG12 ILE 23 OK 64 64 - 100 Peak 1684 from cnoeabs.peaks (0.43, 1.74, 25.56 ppm; 3.23 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 55 + HG LEU 55 OK 100 100 - 100 - 2.1=100 QD1 LEU 70 + HG LEU 55 OK 64 99 - 64 - 1700/2.1=10, ~8566=8...(23) QD2 LEU 15 - HG LEU 55 OK 41 99 - 42 - 1700/2.1=6, ~8351=5...(16) QD1 LEU 55 - HG12 ILE 23 OK 35 80 - 44 - 2.1/1685=4, 1691=4...(22) QD1 LEU 70 - HG12 ILE 23 OK 16 77 - 21 - ~8935=5, 2.1/10485=2...(4) QD2 LEU 15 - HG12 ILE 23 OK 15 77 - 19 - 407/1.8=2, ~399=2...(6) Peak 1685 from cnoeabs.peaks (0.33, 1.74, 25.56 ppm; 3.54 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 55 + HG LEU 55 OK 100 100 - 100 - 2.1=100 QG2 ILE 61 + HG LEU 55 OK 59 100 - 59 - ~8351=8, 1693/2.1=7...(23) QD2 LEU 55 - HG12 ILE 23 OK 41 80 - 52 - 1699=5, 2.1/1684=5...(26) HB2 LYS 58 - HG LEU 55 OK 41 92 - 45 - 1668/3.0=5, 1677/3.0=5...(20) QG1 VAL 21 - HG LEU 55 OK 18 90 - 20 - 4.3/1679=2, 1668/3.0=2...(9) QG2 VAL 76 - HG LEU 55 poor 10 63 - 15 - 1700/2.1=1, ~2403=1...(5) QG2 ILE 61 - HG12 ILE 23 lone 8 78 - 10 - 8370=1 QG1 VAL 21 - HG12 ILE 23 poor 7 66 - 10 - 4.3/1679=2, 11148/3.2=1 HB2 LYS 58 - HG12 ILE 23 lone 4 68 - 6 - QG2 VAL 76 - HG12 ILE 23 lone 4 44 - 8 - Peak 1686 from cnoeabs.peaks (8.54, 1.74, 25.56 ppm; 5.18 A): 3 out of 12 assignments used, quality = 0.94: H ILE 67 + HG LEU 55 OK 73 100 - 73 - 9751/2.1=16, ~8426=12...(20) * H GLU 56 + HG LEU 55 OK 70 100 - 70 - 6720/2.1=21, 6715/4.8=17...(11) H VAL 14 + HG LEU 55 OK 33 100 - 33 - 1678/3.0=4, 1669/3.0=4...(9) H ILE 67 - HG12 ILE 23 OK 33 79 - 41 - 6875=5, ~8058=5...(15) H GLU 56 - HG12 ILE 23 OK 29 80 - 36 - 4.7/1685=5, 4.7/1684=5...(10) H ILE 28 - HG LEU 55 OK 25 84 - 30 - 1669/3.0=4, 1678/3.0=4...(10) H VAL 14 - HG12 ILE 23 OK 24 80 - 30 - ~10770=11, ~10850=3...(8) H ILE 28 - HG12 ILE 23 OK 13 60 - 21 - ~10771=3, 8743/2.1=2...(8) H ASP 46 - HG LEU 55 OK 11 75 - 14 - 9751/2.1=3, 1669/3.0=2...(5) H SER 9 - HG LEU 55 poor 9 61 - 15 - 6720/2.1=2, 1669/3.0=2...(6) H SER 9 - HG12 ILE 23 lone 3 42 - 8 - 8743/2.1=1 H ASP 46 - HG12 ILE 23 lone 3 53 - 6 - Peak 1687 from cnoeabs.peaks (8.44, 0.43, 25.67 ppm; 3.83 A): 4 out of 14 assignments used, quality = 0.96: * H LEU 55 + QD1 LEU 55 OK 83 100 - 83 - 4.5=61, 1695/2.1=11...(13) H LEU 55 + QD1 LEU 70 OK 44 85 - 51 - 6706=11, 4.0/1667=8...(13) H ALA 22 + QD1 LEU 55 OK 34 97 - 35 - 2.9/8125=6, 1695/2.1=5...(11) H ASN 78 + QD1 LEU 55 OK 31 99 - 32 - 6706=7, 1695/2.1=5...(8) H TRP 48 - QD1 LEU 70 OK 25 60 - 41 - ~9328=13, ~8463=5...(12) H TRP 48 - QD1 LEU 55 OK 16 79 - 20 - 1671/3.1=2, 1695/2.1=2...(11) H ASN 78 - QD1 LEU 70 OK 12 82 - 14 - 6706=3, 7119/4.4=1 H THR 74 - QD1 LEU 55 poor 8 75 - 11 - 8657/9349=2, 1671/3.1=1...(4) H THR 74 - QD1 LEU 70 poor 7 57 - 13 - 8657/9349=3, ~8463=3...(5) H ASP 82 - QD1 LEU 55 lone 7 94 - 7 - 1695/2.1=1 H ALA 22 - QD1 LEU 70 lone 6 79 - 8 - 2.9/8125=1 H HIS 7 - QD1 LEU 55 lone 4 75 - 5 - H ASP 82 - QD1 LEU 70 lone 2 75 - 3 - H HIS 7 - QD1 LEU 70 lone 2 57 - 3 - Peak 1688 from cnoeabs.peaks (3.71, 0.43, 25.67 ppm; 4.39 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 55 + QD1 LEU 55 OK 100 100 - 100 - 3.9=100 HA LEU 55 + QD1 LEU 70 OK 58 85 - 68 - 3.0/1667=13, 1658=13...(18) HD2 PRO 35 - QD1 LEU 55 OK 39 98 - 40 - 1696/2.1=6, 963/2.1=5...(15) HA GLN 96 - QD1 LEU 55 OK 38 98 - 39 - 1658=7, 1696/2.1=6...(14) HA GLN 50 - QD1 LEU 55 OK 26 99 - 27 - 1663/3.1=4, 1696/2.1=4...(9) HA GLU 63 - QD1 LEU 55 OK 19 70 - 28 - 1964/2.1=3, 1696/2.1=3...(10) HA LEU 83 - QD1 LEU 55 OK 15 91 - 16 - 1696/2.1=2, 3.6/9489=2...(7) HB3 SER 38 - QD1 LEU 55 OK 14 100 - 14 - 1696/2.1=2, 9184/8259=2...(7) HA GLN 50 - QD1 LEU 70 OK 12 83 - 14 - 3.6/10483=4, 1391/3.1=1 HA GLU 63 - QD1 LEU 70 OK 11 52 - 20 - 9669/4.0=2, 1962/9702=2...(5) HA GLN 96 - QD1 LEU 70 lone 7 81 - 9 - 1658=1 HD2 PRO 35 - QD1 LEU 70 lone 5 81 - 6 - HB3 SER 38 - QD1 LEU 70 lone 4 84 - 5 - HA LEU 83 - QD1 LEU 70 lone 4 72 - 6 - 3.6/9489=1 HB2 SER 34 - QD1 LEU 55 lone 3 73 - 4 - HB2 SER 34 - QD1 LEU 70 lone 2 56 - 3 - Peak 1689 from cnoeabs.peaks (1.60, 0.43, 25.67 ppm; 3.01 A): 6 out of 36 assignments used, quality = 1.00: * HB2 LEU 55 + QD1 LEU 55 OK 92 100 - 92 - 3.1=88, 4.0/6706=6...(10) HB2 LEU 70 + QD1 LEU 70 OK 82 85 - 97 - 3.1=94, ~2199=10...(9) HB2 ARG 66 + QD1 LEU 55 OK 72 96 - 75 - 2.9/9710=10, 2.9/9712=9...(40) HB2 LEU 70 + QD1 LEU 55 OK 60 100 - 60 - 3.1/8566=11, 2211=10...(21) HB2 LEU 55 + QD1 LEU 70 OK 52 85 - 61 - 1667=10, 1.8/1676=8...(25) HG13 ILE 67 + QD1 LEU 70 OK 48 84 - 58 - 2.1/8429=12, ~10468=9...(23) HG13 ILE 67 - QD1 LEU 55 OK 44 100 - 44 - 2.1/8429=9, 1.8/9754=5...(13) HB2 ARG 66 - QD1 LEU 70 OK 41 78 - 53 - 3.0/8421=7, 2.9/9710=7...(16) HD2 LYS 58 - QD1 LEU 55 OK 37 95 - 39 - ~1817=3, ~9499=3...(17) HG LEU 36 - QD1 LEU 55 OK 27 61 - 44 - ~8248=5, ~8250=4...(21) HD2 LYS 31 - QD1 LEU 70 OK 23 73 - 31 - 2224/2.1=2, 3.0/9442=2...(13) HD3 LYS 31 - QD1 LEU 70 OK 23 73 - 31 - 2224/2.1=2, 3.0/9442=2...(13) HB ILE 11 - QD1 LEU 70 OK 22 64 - 35 - ~8935=5, 158/2.1=4...(17) HB ILE 28 - QD1 LEU 55 OK 18 96 - 18 - 754/3.1=1 HB ILE 28 - QD1 LEU 70 OK 16 77 - 21 - 758/4.4=2, 2232/2.1=1...(4) HG13 ILE 77 - QD1 LEU 55 OK 16 75 - 21 - ~9976=3, ~8513=2...(8) HB ILE 11 - QD1 LEU 55 OK 13 82 - 16 - 2.9/8350=1 HB3 LYS 13 - QD1 LEU 55 OK 11 100 - 11 - HB2 GLN 50 - QD1 LEU 55 OK 10 91 - 12 - 3.0/1688=1 QB ALA 62 - QD1 LEU 55 poor 9 81 - 12 - 8393/2.1=3, ~6810=2, 9646/9702=1 HD2 LYS 58 - QD1 LEU 70 poor 9 76 - 11 - HD3 LYS 31 - QD1 LEU 55 lone 8 92 - 9 - HD2 LYS 31 - QD1 LEU 55 lone 8 92 - 9 - HG LEU 36 - QD1 LEU 70 poor 7 46 - 16 - HB3 LYS 13 - QD1 LEU 70 lone 6 85 - 7 - HB3 PRO 43 - QD1 LEU 70 poor 6 47 - 12 - HB2 GLN 50 - QD1 LEU 70 lone 5 72 - 8 - 4.6/10483=1 HG13 ILE 77 - QD1 LEU 70 lone 5 57 - 8 - ~10789=1 HB2 ARG 44 - QD1 LEU 55 lone 3 95 - 4 - HB2 ARG 44 - QD1 LEU 70 lone 3 76 - 4 - QB ALA 62 - QD1 LEU 70 lone 3 62 - 5 - HG2 ARG 44 - QD1 LEU 55 lone 2 75 - 3 - HG3 ARG 44 - QD1 LEU 55 lone 2 71 - 3 - HB3 PRO 43 - QD1 LEU 55 lone 2 63 - 3 - HG2 ARG 44 - QD1 LEU 70 lone 2 57 - 3 - HG3 ARG 44 - QD1 LEU 70 lone 2 54 - 3 - Peak 1690 from cnoeabs.peaks (0.77, 0.43, 25.67 ppm; 2.77 A): 4 out of 24 assignments used, quality = 0.98: * HB3 LEU 55 + QD1 LEU 55 OK 79 100 - 79 - 3.1=69, 1698/2.1=7...(9) QG2 VAL 69 + QD1 LEU 70 OK 59 82 - 72 - 8577/2.1=18, 2.1/8451=17...(18) HG2 LYS 52 + QD1 LEU 70 OK 47 68 - 70 - 9413/2.1=9, 10432=8...(24) HB3 LEU 55 + QD1 LEU 70 OK 46 85 - 54 - 1.8/1667=7, 1676=7...(21) HG2 LYS 52 - QD1 LEU 55 OK 39 87 - 46 - 10432=5, 1.8/10433=5...(16) QD2 LEU 36 - QD1 LEU 55 OK 39 91 - 43 - 8248/2.1=8, 1052/2.1=4...(14) QG2 VAL 69 - QD1 LEU 55 OK 38 99 - 38 - 8450=9, 2.1/8451=8...(9) QD1 ILE 23 - QD1 LEU 55 OK 31 96 - 32 - 2.1/1684=3, 645/2.1=3...(11) QD1 ILE 11 - QD1 LEU 70 OK 30 85 - 35 - 8935/2.1=8, 190/2.1=3...(14) QD1 ILE 67 - QD1 LEU 55 OK 28 73 - 38 - 8429=7, 2.1/9754=4...(10) QD1 ILE 67 - QD1 LEU 70 OK 28 56 - 50 - 8429=9, 10468/2.1=7...(18) QG2 ILE 23 - QD1 LEU 55 OK 20 70 - 29 - 3.2/1684=2, ~628=2...(8) QD1 ILE 11 - QD1 LEU 55 OK 17 100 - 17 - 8935/8566=1, 647/2.1=1...(4) QD1 ILE 23 - QD1 LEU 70 OK 16 78 - 20 - 8935/2.1=6, 2.1/1684=1...(5) QG2 ILE 28 - QD1 LEU 55 OK 15 98 - 15 - 1698/2.1=1 QD2 LEU 36 - QD1 LEU 70 OK 14 72 - 19 - 11285/2.1=1, 9823/2.1=1 QG2 ILE 28 - QD1 LEU 70 OK 13 80 - 17 - 11285/2.1=1, 766/4.4=1 QG2 ILE 90 - QD1 LEU 70 OK 13 81 - 16 - ~2219=1, 11285/2.1=1...(4) QG1 VAL 29 - QD1 LEU 70 poor 9 76 - 11 - 8189/4.0=2, 809/4.4=2, 814/4.9=1 QG2 ILE 23 - QD1 LEU 70 poor 7 52 - 14 - ~8935=3, 3.2/1684=1 QG2 ILE 90 - QD1 LEU 55 lone 6 98 - 6 - QG1 VAL 29 - QD1 LEU 55 lone 4 95 - 4 - QD2 LEU 109 - QD1 LEU 55 lone 4 96 - 4 - QD2 LEU 109 - QD1 LEU 70 lone 3 78 - 4 - Peak 1691 from cnoeabs.peaks (1.74, 0.43, 25.67 ppm; 3.17 A): 4 out of 16 assignments used, quality = 1.00: * HG LEU 55 + QD1 LEU 55 OK 100 100 - 100 - 2.1=100 HB3 ARG 66 + QD1 LEU 55 OK 62 79 - 79 - 2.9/9710=11, 2.9/9712=10...(43) HG LEU 55 + QD1 LEU 70 OK 55 85 - 65 - 1684=11, 2.1/1700=10...(23) HB3 LEU 36 + QD1 LEU 55 OK 48 100 - 48 - 1699/2.1=4, ~8248=3...(23) HG12 ILE 23 - QD1 LEU 55 OK 38 88 - 44 - 1684=6, 1685/2.1=4...(19) HB3 ARG 66 - QD1 LEU 70 OK 33 60 - 54 - 3.0/8421=8, 2.9/9710=8...(16) HB ILE 23 - QD1 LEU 55 OK 30 75 - 41 - 615/2.1=3, 3.0/1684=3...(21) HB3 PRO 35 - QD1 LEU 55 OK 23 98 - 23 - 1699/2.1=2, ~987=2...(17) HB VAL 25 - QD1 LEU 55 OK 19 65 - 29 - ~8947=4, 8150/2.1=3...(13) HB2 GLN 96 - QD1 LEU 55 OK 19 92 - 20 - 3.0/1658=2, 1699/2.1=2...(10) HB3 LEU 36 - QD1 LEU 70 OK 17 85 - 20 - 1035/2.1=1, 1.8/8350=1 HG12 ILE 23 - QD1 LEU 70 OK 15 69 - 21 - ~8935=5, 1684=3...(5) HB ILE 23 - QD1 LEU 70 poor 9 57 - 17 - ~8935=4, ~10485=1, 3.0/1684=1 HB VAL 25 - QD1 LEU 70 poor 5 49 - 11 - ~10428=2, ~8945=1 HB2 GLN 96 - QD1 LEU 70 lone 3 73 - 3 - HB3 PRO 35 - QD1 LEU 70 lone 2 80 - 3 - Peak 1692 from cnoeabs.peaks (0.43, 0.43, 25.67 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 55 + QD1 LEU 55 OK 100 100 - 100 QD1 LEU 70 + QD1 LEU 70 OK 83 83 - 100 Peak 1693 from cnoeabs.peaks (0.33, 0.43, 25.67 ppm; 2.60 A): 1 out of 10 assignments used, quality = 1.00: * QD2 LEU 55 + QD1 LEU 55 OK 100 100 - 100 - 2.1=100 QD2 LEU 55 - QD1 LEU 70 OK 44 85 - 52 - 1700=11, 2.1/1684=5...(18) QG2 ILE 61 - QD1 LEU 55 OK 38 100 - 38 - ~8351=4, 1685/2.1=4...(17) HB2 LYS 58 - QD1 LEU 55 OK 25 92 - 28 - 1668/3.1=2, 1677/3.1=2...(11) QG1 VAL 21 - QD1 LEU 55 poor 10 90 - 11 - 1685/2.1=1, 1668/3.1=1 QG2 ILE 61 - QD1 LEU 70 poor 9 84 - 11 - 9624/8421=1 QG2 VAL 76 - QD1 LEU 55 lone 6 63 - 9 - 1700=1 HB2 LYS 58 - QD1 LEU 70 lone 5 73 - 7 - QG1 VAL 21 - QD1 LEU 70 lone 3 70 - 4 - QG2 VAL 76 - QD1 LEU 70 lone 2 47 - 3 - Peak 1694 from cnoeabs.peaks (8.54, 0.43, 25.67 ppm; 4.13 A): 4 out of 12 assignments used, quality = 1.00: * H GLU 56 + QD1 LEU 55 OK 87 100 - 87 - 4.7=67, 6715/4.5=12...(23) H ILE 67 + QD1 LEU 55 OK 77 100 - 78 - 9751=15, 3.6/8421=14...(23) H ILE 67 + QD1 LEU 70 OK 66 84 - 78 - 3.0/8426=17, 9751=15...(26) H GLU 56 + QD1 LEU 70 OK 56 85 - 66 - 6720=15, 4.6/1667=8...(26) H VAL 14 - QD1 LEU 55 OK 27 100 - 27 - 1678/3.1=3, 1669/3.1=3...(7) H ILE 28 - QD1 LEU 55 OK 23 84 - 28 - 1669/3.1=3, 1678/3.1=3...(6) H ILE 28 - QD1 LEU 70 OK 18 65 - 28 - 6364/4.4=3, 6359/3.1=2...(8) H VAL 14 - QD1 LEU 70 OK 12 85 - 14 - H ASP 46 - QD1 LEU 55 OK 11 75 - 15 - 9751=2, 1669/3.1=1, 1678/3.1=1 H SER 9 - QD1 LEU 55 poor 9 61 - 15 - 6720=2, 4.6/9487=2...(4) H ASP 46 - QD1 LEU 70 poor 8 57 - 13 - 9751=2, ~9274=1, 9738/4.4=1 H SER 9 - QD1 LEU 70 poor 7 46 - 14 - 4.6/9487=2, 6720=2...(4) Peak 1695 from cnoeabs.peaks (8.44, 0.33, 21.38 ppm; 3.71 A): 3 out of 14 assignments used, quality = 0.92: * H LEU 55 + QD2 LEU 55 OK 81 100 - 81 - 4.5=56, 6706/2.1=14...(12) H ASN 78 + QD2 LEU 55 OK 35 99 - 36 - 6707=6, 6706/2.1=5...(11) H ALA 22 + QD2 LEU 55 OK 34 97 - 36 - 1679/2.1=4, 1687/2.1=4...(14) H ASN 78 - QG2 VAL 76 OK 20 60 - 33 - 3.6/8511=8, 7100/4.2=7...(8) H THR 74 - QG2 VAL 76 OK 18 40 - 45 - 3.6/9903=8, 7048/2.1=5...(16) H TRP 48 - QD2 LEU 55 OK 15 79 - 19 - 3.6/9293=4, 1671/3.1=2...(9) H ALA 22 - QG2 VAL 76 OK 13 58 - 23 - 4.3/592=5, 4.4/580=4...(7) H LEU 55 - QG2 VAL 76 OK 11 63 - 18 - 7100/4.2=3, 6707=2...(4) H THR 74 - QD2 LEU 55 poor 8 75 - 11 - 1671/3.1=1 H ASP 82 - QD2 LEU 55 lone 8 94 - 8 - H ASP 82 - QG2 VAL 76 lone 5 54 - 9 - 4.6/11257=1, 7100/4.2=1 H TRP 48 - QG2 VAL 76 lone 4 43 - 10 - 3.6/9293=4, 7100/4.2=2 H HIS 7 - QD2 LEU 55 lone 3 75 - 4 - H HIS 7 - QG2 VAL 76 lone 1 40 - 3 - Peak 1696 from cnoeabs.peaks (3.71, 0.33, 21.38 ppm; 2.98 A): 4 out of 16 assignments used, quality = 0.80: * HA LEU 55 + QD2 LEU 55 OK 65 100 - 65 - 3.9=43, 3.0/1698=6...(15) HA GLN 96 + QD2 LEU 55 OK 20 98 - 20 - 1659=5, 1658/2.1=2...(8) HD2 PRO 35 + QD2 LEU 55 OK 19 98 - 20 - 963/2.1=3, 1672/3.1=2...(9) HA GLN 50 + QD2 LEU 55 OK 12 99 - 12 - 1663/3.1=2, 1672/3.1=1 HA GLU 63 - QD2 LEU 55 poor 9 70 - 13 - 1964/2.1=2, 10457/4.7=1 HA GLN 96 - QG2 VAL 76 poor 7 59 - 12 - 1659=2, ~2400=1, 2631/3.9=1 HA LEU 83 - QD2 LEU 55 lone 7 91 - 7 - HB3 SER 38 - QD2 LEU 55 lone 6 100 - 6 - HA LEU 55 - QG2 VAL 76 lone 5 63 - 8 - 1659=1 HA LEU 83 - QG2 VAL 76 lone 4 52 - 8 - 3.0/11257=1 HB2 SER 34 - QD2 LEU 55 lone 1 73 - 2 - HB3 SER 38 - QG2 VAL 76 lone 1 62 - 2 - HA GLN 50 - QG2 VAL 76 lone 1 61 - 2 - HD2 PRO 35 - QG2 VAL 76 lone 1 59 - 1 - HA GLU 63 - QG2 VAL 76 lone 1 37 - 2 - HB2 SER 34 - QG2 VAL 76 lone 0 39 - 1 - Peak 1697 from cnoeabs.peaks (1.60, 0.33, 21.38 ppm; 3.53 A): 5 out of 36 assignments used, quality = 1.00: * HB2 LEU 55 + QD2 LEU 55 OK 100 100 - 100 - 3.1=100 HB2 ARG 66 + QD2 LEU 55 OK 83 96 - 86 - 3.0/9496=10, 1.8/9709=9...(50) HB2 LEU 70 + QD2 LEU 55 OK 66 100 - 66 - 2211/2.1=12, 3.1/1700=9...(30) HD2 LYS 58 + QD2 LEU 55 OK 53 95 - 56 - 3.0/9499=8, 1.8/1817=7...(25) HG13 ILE 67 + QD2 LEU 55 OK 48 100 - 48 - ~8429=7, ~9754=6...(23) HG LEU 36 - QD2 LEU 55 OK 35 61 - 58 - 2.1/8248=13, 2.1/8250=11...(28) HG13 ILE 77 - QD2 LEU 55 OK 24 75 - 32 - 2.1/9976=5, 1.8/9974=3...(15) HG13 ILE 77 - QG2 VAL 76 OK 22 40 - 55 - 2.1/9976=10, 1.8/9974=7...(19) HB ILE 28 - QD2 LEU 55 OK 22 96 - 23 - 3.0/9509=2, 2.1/1698=2...(4) QB ALA 62 - QD2 LEU 55 OK 19 81 - 23 - 8393=6, 2.9/6810=5...(5) HB ILE 11 - QD2 LEU 55 OK 17 82 - 20 - 2.1/9510=2, 3.2/1698=1 HB3 LYS 13 - QD2 LEU 55 OK 16 100 - 16 - 4.6/1702=1, 273/4.7=1...(4) HB2 GLN 50 - QD2 LEU 55 OK 15 91 - 17 - 3.0/1696=2, 1806=1...(4) HB ILE 28 - QG2 VAL 76 OK 11 56 - 20 - 756/2.1=3, 2.1/8141=3...(7) HD2 LYS 31 - QD2 LEU 55 poor 10 92 - 11 - HD3 LYS 31 - QD2 LEU 55 poor 10 92 - 11 - HB2 LEU 55 - QG2 VAL 76 poor 9 63 - 15 - 1668=2, 1.8/1677=1...(4) HB2 ARG 66 - QG2 VAL 76 poor 7 57 - 12 - 1.8/9709=1, 3.0/8422=1 HB2 ARG 44 - QD2 LEU 55 lone 6 95 - 6 - HB3 PRO 43 - QG2 VAL 76 poor 5 33 - 15 - ~9956=2, ~2401=1...(4) HG2 ARG 44 - QD2 LEU 55 lone 4 75 - 5 - HG LEU 36 - QG2 VAL 76 poor 4 32 - 12 - 2.1/8248=2, 2.1/8250=2...(4) HB ILE 11 - QG2 VAL 76 lone 4 45 - 8 - ~8055=1 HB3 LYS 13 - QG2 VAL 76 lone 3 63 - 6 - HG3 ARG 44 - QD2 LEU 55 lone 3 71 - 5 - HG13 ILE 67 - QG2 VAL 76 lone 3 62 - 5 - HB3 PRO 43 - QD2 LEU 55 lone 3 63 - 5 - HB2 LEU 70 - QG2 VAL 76 lone 2 63 - 3 - HD2 LYS 58 - QG2 VAL 76 lone 2 55 - 4 - HB2 ARG 44 - QG2 VAL 76 lone 1 55 - 2 - QB ALA 62 - QG2 VAL 76 lone 1 44 - 2 - HB2 GLN 50 - QG2 VAL 76 lone 1 52 - 2 - HG2 ARG 44 - QG2 VAL 76 lone 1 40 - 2 - HG3 ARG 44 - QG2 VAL 76 lone 1 38 - 2 - HD2 LYS 31 - QG2 VAL 76 lone 1 53 - 1 - HD3 LYS 31 - QG2 VAL 76 lone 1 53 - 1 - Peak 1698 from cnoeabs.peaks (0.77, 0.33, 21.38 ppm; 2.85 A): 4 out of 24 assignments used, quality = 0.95: * HB3 LEU 55 + QD2 LEU 55 OK 82 100 - 82 - 3.1=74, 3.0/1696=9...(9) QD2 LEU 36 + QD2 LEU 55 OK 46 91 - 51 - 8248=14, 2.1/8250=7...(15) HG2 LYS 52 + QD2 LEU 55 OK 30 87 - 34 - 10432/2.1=6, ~10433=4...(11) QD1 ILE 23 + QD2 LEU 55 OK 29 96 - 30 - 645/2.1=3, 2.1/1685=3...(12) QG2 VAL 69 - QD2 LEU 55 OK 23 99 - 23 - 8450/2.1=6, ~8451=4...(7) QD1 ILE 67 - QD2 LEU 55 OK 23 73 - 32 - 8429/2.1=6, ~9754=3...(9) QG2 ILE 23 - QD2 LEU 55 OK 20 70 - 29 - 3.2/1685=2, 2.1/1699=2...(12) QD1 ILE 11 - QD2 LEU 55 OK 14 100 - 14 - 647/2.1=1, 1665/3.1=1 QG2 ILE 28 - QD2 LEU 55 OK 14 98 - 14 - 3.2/9509=1, 1665/3.1=1 HG2 LYS 52 - QG2 VAL 76 poor 8 48 - 16 - 1533/2.1=3, ~2404=2...(5) QG2 ILE 28 - QG2 VAL 76 poor 7 58 - 12 - 8141=2, 764/2.1=2...(4) HB3 LEU 55 - QG2 VAL 76 lone 6 63 - 9 - QG2 ILE 90 - QD2 LEU 55 lone 5 98 - 5 - QD2 LEU 36 - QG2 VAL 76 lone 5 52 - 10 - 8248=2, 2.1/8250=1, 8247/2.1=1 QD1 ILE 23 - QG2 VAL 76 lone 4 57 - 8 - 3.3/8141=1 QD1 ILE 11 - QG2 VAL 76 lone 4 63 - 6 - QD2 LEU 109 - QD2 LEU 55 lone 4 96 - 4 - QG2 VAL 69 - QG2 VAL 76 lone 3 60 - 4 - QD2 LEU 109 - QG2 VAL 76 lone 2 57 - 4 - QG1 VAL 29 - QD2 LEU 55 lone 2 95 - 2 - QG1 VAL 29 - QG2 VAL 76 lone 2 55 - 4 - QG2 ILE 90 - QG2 VAL 76 lone 2 59 - 3 - QG2 ILE 23 - QG2 VAL 76 lone 2 37 - 5 - 8141=1 QD1 ILE 67 - QG2 VAL 76 lone 1 39 - 3 - Peak 1699 from cnoeabs.peaks (1.74, 0.33, 21.38 ppm; 3.08 A): 3 out of 16 assignments used, quality = 1.00: * HG LEU 55 + QD2 LEU 55 OK 100 100 - 100 - 2.1=100 HB3 ARG 66 + QD2 LEU 55 OK 59 79 - 75 - 3.0/9496=7, 2.9/9711=6...(46) HB3 LEU 36 + QD2 LEU 55 OK 46 100 - 47 - 3.1/8248=8, 3.1/8250=7...(19) HG12 ILE 23 - QD2 LEU 55 OK 36 88 - 41 - 1685=5, 1684/2.1=4...(19) HB ILE 23 - QD2 LEU 55 OK 28 75 - 38 - 615/2.1=3, 3.0/1685=3...(16) HB3 PRO 35 - QD2 LEU 55 OK 23 98 - 24 - 3.0/1696=3, ~987=2...(14) HB VAL 25 - QD2 LEU 55 OK 19 65 - 29 - 2.1/8947=7, 2.1/8071=5...(10) HB2 GLN 96 - QD2 LEU 55 OK 18 92 - 19 - 3.0/1696=3, ~2653=1...(7) HG LEU 55 - QG2 VAL 76 poor 8 63 - 12 - 1685=1, 2.1/1700=1 HB2 GLN 96 - QG2 VAL 76 poor 8 53 - 14 - 2641/3.9=2, 2644/2.1=2...(4) HB3 LEU 36 - QG2 VAL 76 lone 6 63 - 10 - 3.1/8248=1, 8777/8072=1 HB3 ARG 66 - QG2 VAL 76 lone 4 43 - 8 - HG12 ILE 23 - QG2 VAL 76 lone 3 49 - 7 - 3.2/8141=1 HB VAL 25 - QG2 VAL 76 lone 3 34 - 9 - 2.1/8947=2, 2.1/8071=2 HB ILE 23 - QG2 VAL 76 lone 3 40 - 8 - 2.1/8141=2, 8930/8072=1 HB3 PRO 35 - QG2 VAL 76 lone 1 58 - 2 - Peak 1700 from cnoeabs.peaks (0.43, 0.33, 21.38 ppm; 2.75 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 55 + QD2 LEU 55 OK 100 100 - 100 - 2.1=100 QD1 LEU 70 + QD2 LEU 55 OK 54 99 - 55 - 1693=9, 1684/2.1=5...(18) QD2 LEU 15 - QD2 LEU 55 OK 35 99 - 35 - 2.1/8351=7, 1684/2.1=4...(15) QD1 LEU 55 - QG2 VAL 76 lone 6 63 - 10 - 1693=1 QD2 LEU 15 - QG2 VAL 76 lone 5 60 - 9 - 406/2.1=1, 2.1/8351=1 QD1 LEU 70 - QG2 VAL 76 lone 2 61 - 3 - Peak 1701 from cnoeabs.peaks (0.33, 0.33, 21.38 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 55 + QD2 LEU 55 OK 100 100 - 100 QG2 VAL 76 - QG2 VAL 76 OK 33 33 - 100 Peak 1702 from cnoeabs.peaks (8.54, 0.33, 21.38 ppm; 4.97 A): 2 out of 12 assignments used, quality = 1.00: * H GLU 56 + QD2 LEU 55 OK 100 100 - 100 - 4.7=100 H ILE 67 + QD2 LEU 55 OK 79 100 - 79 - 3.6/9496=16, 9751/2.1=15...(22) H VAL 14 - QD2 LEU 55 OK 35 100 - 35 - 1678/3.1=4, 1669/3.1=4...(11) H ILE 28 - QD2 LEU 55 OK 27 84 - 32 - 1669/3.1=4, 1678/3.1=4...(10) H VAL 14 - QG2 VAL 76 OK 20 63 - 32 - 4.0/10854=11, 6141/2.1=5...(8) H GLU 56 - QG2 VAL 76 OK 18 63 - 28 - 6721=3, ~2401=3...(13) H ASP 46 - QD2 LEU 55 OK 11 75 - 15 - 9751/2.1=2, 1669/3.1=2...(5) H SER 9 - QD2 LEU 55 poor 10 61 - 16 - 6720/2.1=2, 1669/3.1=2...(7) H ILE 67 - QG2 VAL 76 poor 9 62 - 15 - 3.6/9496=2, 4.7/9709=1 H ILE 28 - QG2 VAL 76 poor 9 46 - 19 - 4.0/8141=4, 6362/2.1=3...(5) H SER 9 - QG2 VAL 76 lone 2 32 - 5 - H ASP 46 - QG2 VAL 76 lone 2 40 - 4 - Peak 1703 from cnoeabs.peaks (8.54, 3.54, 58.74 ppm; 3.36 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 56 + HA GLU 56 OK 100 100 - 100 - 3.0=100 H ILE 67 + HA GLU 56 OK 56 100 - 57 - 6880=10, 1719/3.0=8...(19) H VAL 14 - HA GLU 56 OK 14 100 - 13 - 6733/3.6=2, 1711/3.0=2...(5) H ILE 28 - HA GLU 56 poor 10 84 - 11 - 1719/3.0=1, 6733/3.6=1...(5) H ASP 46 - HA GLU 56 lone 5 75 - 7 - H SER 9 - HA GLU 56 lone 4 61 - 7 - Peak 1704 from cnoeabs.peaks (3.54, 3.54, 58.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 56 + HA GLU 56 OK 100 100 - 100 Peak 1705 from cnoeabs.peaks (1.91, 3.54, 58.74 ppm; 2.93 A): 2 out of 10 assignments used, quality = 1.00: * HB2 GLU 56 + HA GLU 56 OK 98 100 - 98 - 3.0=96, 3.0/1707=11...(18) HG3 GLU 56 + HA GLU 56 OK 71 96 - 73 - 4.0=39, 1.8/1707=14...(17) HB2 GLU 110 - HA GLU 56 OK 23 92 - 25 - 1.8/1706=5, 3053/3.0=3...(11) HG3 PRO 43 - HA GLU 56 OK 22 98 - 22 - 2.3/1208=2, 1721/3.0=2...(13) HB3 LEU 70 - HA GLU 56 OK 12 68 - 17 - 1.8/2204=2, 3.1/9827=2...(7) HG3 PRO 35 - HA GLU 56 lone 10 99 - 10 - 2.3/9527=3, 6726/3.0=1 HB3 GLU 63 - HA GLU 56 lone 7 79 - 9 - 3.0/9527=2, 6735/3.6=1...(4) HB3 ARG 44 - HA GLU 56 lone 5 84 - 6 - HB3 GLN 96 - HA GLU 56 lone 5 61 - 8 - 3.0/9527=2, 6726/3.0=1 HB3 GLU 101 - HA GLU 56 lone 2 71 - 2 - Peak 1706 from cnoeabs.peaks (1.83, 3.54, 58.74 ppm; 3.06 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLU 56 + HA GLU 56 OK 100 100 - 100 - 3.0=100 HB ILE 67 + HA GLU 56 OK 51 91 - 57 - 2.1/2109=7, 2101=7...(27) HB3 GLU 110 - HA GLU 56 OK 32 100 - 33 - 1714/3.0=4, 1.8/1708=4...(15) HB VAL 76 - HA GLU 56 OK 15 98 - 15 - 2401=2, 1714/3.0=1...(6) HB2 LEU 17 - HA GLU 56 OK 12 84 - 14 - 1.8/1707=3, ~1723=2...(7) HB3 GLN 86 - HA GLU 56 lone 5 100 - 5 - HB VAL 29 - HA GLU 56 lone 4 93 - 5 - HB VAL 103 - HA GLU 56 lone 3 63 - 4 - 8531/3.0=1 HB3 LEU 12 - HA GLU 56 lone 2 77 - 2 - HB2 GLN 89 - HA GLU 56 lone 1 84 - 1 - Peak 1707 from cnoeabs.peaks (2.38, 3.54, 58.74 ppm; 3.49 A): 4 out of 10 assignments used, quality = 0.94: * HG2 GLU 56 + HA GLU 56 OK 91 100 - 91 - 4.0=66, 1.8/1734=16...(18) HB3 LEU 17 + HA GLU 56 OK 17 90 - 19 - 1723/3.0=4, 1715/3.0=3...(6) HG2 GLU 75 + HA GLU 56 OK 13 99 - 13 - 6737/3.6=3, 6725/3.0=2...(5) HG2 GLN 50 + HA GLU 56 OK 11 100 - 12 - 6725/3.0=2, 3.9/9527=2...(5) HB2 PHE 41 - HA GLU 56 lone 8 100 - 8 - 1723/3.0=2, 1715/3.0=2...(4) HB2 GLN 81 - HA GLU 56 lone 6 81 - 8 - 3.0/9525=2, 1723/3.0=1 HB2 PRO 100 - HA GLU 56 lone 4 96 - 4 - HG2 GLU 54 - HA GLU 56 lone 4 61 - 7 - 6737/3.6=2, 6725/3.0=2 HG3 GLN 19 - HA GLU 56 lone 3 99 - 3 - HB2 GLU 101 - HA GLU 56 lone 3 77 - 4 - Peak 1708 from cnoeabs.peaks (1.90, 3.54, 58.74 ppm; 2.93 A): 2 out of 11 assignments used, quality = 0.99: HB2 GLU 56 + HA GLU 56 OK 95 96 - 98 - 3.0=96, 3.0/1707=11...(18) * HG3 GLU 56 + HA GLU 56 OK 74 100 - 74 - 4.0=39, 1.8/1707=14...(17) HB2 GLU 110 - HA GLU 56 OK 25 100 - 26 - 1.8/1706=5, 3053/3.0=4...(11) HG3 PRO 43 - HA GLU 56 OK 18 82 - 21 - 2.3/1208=2, 1721/3.0=2...(13) HG3 PRO 35 - HA GLU 56 lone 10 100 - 10 - 2.3/9527=3, 6726/3.0=1 HB3 GLN 96 - HA GLU 56 lone 7 88 - 8 - 3.0/9527=2, 6726/3.0=1 HB3 ARG 44 - HA GLU 56 lone 7 99 - 7 - HB2 LEU 17 - HA GLU 56 poor 6 63 - 10 - 1.8/1707=3, ~1723=1, ~1715=1 HB VAL 103 - HA GLU 56 lone 4 84 - 5 - 8531/3.0=2 HB3 LEU 12 - HA GLU 56 lone 1 71 - 1 - HB2 GLN 89 - HA GLU 56 lone 1 63 - 1 - Peak 1709 from cnoeabs.peaks (6.98, 3.54, 58.74 ppm; 3.73 A): 1 out of 8 assignments used, quality = 1.00: * H ALA 57 + HA GLU 56 OK 100 100 - 100 - 3.6=100 H LYS 58 - HA GLU 56 OK 31 73 - 42 - 9577/3.0=9, 9560=8...(11) H ILE 61 - HA GLU 56 OK 15 100 - 15 - 6727/3.0=4, 6793=2...(6) HD22 ASN 108 - HA GLU 56 OK 11 88 - 12 - 3.5/9525=2, 1725/3.0=2...(8) QE PHE 41 - HA GLU 56 OK 10 99 - 10 - 1725/3.0=2, 1717/3.0=2...(6) HE21 GLN 72 - HA GLU 56 lone 4 91 - 5 - 6727/3.0=1 HZ3 TRP 48 - HA GLU 56 lone 4 59 - 6 - 6.4/9525=1 HD2 HIS 7 - HA GLU 56 lone 2 90 - 3 - Peak 1710 from cnoeabs.peaks (4.10, 1.91, 28.82 ppm; 4.16 A): 4 out of 10 assignments used, quality = 0.89: HA LYS 58 + HB2 GLU 56 OK 58 100 - 58 - 1718/1.8=13, 6729/4.3=12...(14) HA GLU 110 + HB2 GLU 56 OK 51 85 - 60 - 1718/1.8=11, 9529/3.0=8...(23) * HA ASP 53 + HB2 GLU 56 OK 40 100 - 40 - 1599/4.0=10, 1718/1.8=9...(8) HA VAL 6 + HB2 GLU 56 OK 11 100 - 10 - 1718/1.8=3, 9529/3.0=2...(5) HB THR 8 - HB2 GLU 56 lone 9 92 - 9 - 1718/1.8=2, 9529/3.0=2...(5) HA GLU 110 - HB3 GLN 96 poor 3 26 - 11 - HA ASP 53 - HB3 GLN 96 lone 2 36 - 6 - ~1608=1 HA LYS 58 - HB3 GLN 96 lone 2 35 - 6 - ~9561=2, ~9494=1 HB THR 8 - HB3 GLN 96 lone 0 29 - 1 - HA VAL 6 - HB3 GLN 96 lone 0 36 - 1 - Peak 1711 from cnoeabs.peaks (8.54, 1.91, 28.82 ppm; 3.63 A): 2 out of 12 assignments used, quality = 0.96: * H GLU 56 + HB2 GLU 56 OK 92 100 - 92 - 4.0=74, 1719/1.8=18...(12) H ILE 67 + HB2 GLU 56 OK 55 100 - 55 - 1719/1.8=12, 1726/3.0=9...(13) H VAL 14 - HB2 GLU 56 OK 16 100 - 16 - 1719/1.8=3, 1733/3.0=3...(6) H ILE 28 - HB2 GLU 56 OK 10 84 - 12 - 1719/1.8=2, 1726/3.0=2...(5) H GLU 56 - HB3 GLN 96 poor 5 36 - 15 - 6716/3.0=3, 6719/1.8=3...(5) H ASP 46 - HB2 GLU 56 lone 5 75 - 6 - 1719/1.8=1 H SER 9 - HB2 GLU 56 lone 4 61 - 7 - H ILE 67 - HB3 GLN 96 lone 2 35 - 6 - 6875/1.8=2, 6868/3.0=1 H VAL 14 - HB3 GLN 96 lone 1 36 - 3 - H ILE 28 - HB3 GLN 96 lone 1 25 - 3 - H ASP 46 - HB3 GLN 96 lone 0 22 - 2 - H SER 9 - HB3 GLN 96 lone 0 17 - 1 - Peak 1712 from cnoeabs.peaks (3.54, 1.91, 28.82 ppm; 3.60 A): 2 out of 16 assignments used, quality = 1.00: * HA GLU 56 + HB2 GLU 56 OK 100 100 - 100 - 3.0=100 HA ILE 67 + HB2 GLU 56 OK 59 94 - 64 - 1720/1.8=9, 3.0/1711=8...(23) HD2 PRO 43 - HB2 GLU 56 OK 42 96 - 44 - 1720/1.8=5, 1.8/1207=5...(23) HA PRO 43 - HB2 GLU 56 OK 20 77 - 26 - 2.3/1231=4, 3.6/1199=3...(13) HA VAL 76 - HB2 GLU 56 OK 18 85 - 20 - 1720/1.8=3, 9923/4.3=2...(8) HA THR 74 - HB2 GLU 56 OK 13 100 - 12 - 1720/1.8=2, 1727/3.0=2...(4) HA TRP 48 - HB2 GLU 56 lone 6 65 - 9 - ~9525=1 HA VAL 76 - HB3 GLN 96 poor 6 26 - 22 - 2398/3.0=2, ~2641=2...(10) HB3 TRP 60 - HB2 GLU 56 lone 6 75 - 8 - 4.3/1717=1, 1898/4.3=1 HA GLU 56 - HB3 GLN 96 poor 5 36 - 13 - 9527/3.0=3, 3.0/6726=1...(7) HA ILE 67 - HB3 GLN 96 lone 1 30 - 4 - HA THR 74 - HB3 GLN 96 lone 1 36 - 3 - HD2 PRO 43 - HB3 GLN 96 lone 0 32 - 1 - HA PRO 43 - HB3 GLN 96 lone 0 23 - 1 - HB3 TRP 60 - HB3 GLN 96 lone 0 22 - 1 - HA TRP 48 - HB3 GLN 96 lone 0 18 - 1 - Peak 1713 from cnoeabs.peaks (1.91, 1.91, 28.82 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 56 + HB2 GLU 56 OK 100 100 - 100 HB3 GLN 96 - HB3 GLN 96 OK 17 17 - 100 Peak 1714 from cnoeabs.peaks (1.83, 1.91, 28.82 ppm; 2.75 A): 1 out of 20 assignments used, quality = 1.00: * HB3 GLU 56 + HB2 GLU 56 OK 100 100 - 100 - 1.8=100 HB ILE 67 - HB2 GLU 56 OK 37 91 - 41 - 1706/3.0=4, 1729/3.0=4...(22) HB3 GLU 110 - HB2 GLU 56 OK 32 100 - 32 - 1736/3.0=4, 3.0/1710=4...(15) HB2 LEU 17 - HB2 GLU 56 OK 12 84 - 14 - 1.8/1715=3, ~1723=2...(5) HB VAL 76 - HB2 GLU 56 OK 11 98 - 12 - 2401/3.0=1, 1729/3.0=1...(5) HB2 GLN 89 - HB3 GLN 96 poor 4 25 - 17 - 3503/3.0=2, 1.8/3510=1...(4) HB3 GLN 86 - HB2 GLU 56 lone 4 100 - 4 - HB VAL 29 - HB2 GLU 56 lone 3 93 - 3 - HB VAL 76 - HB3 GLN 96 lone 3 33 - 9 - 9963/3.0=2, 2400/4.0=2 HB3 GLN 86 - HB3 GLN 96 lone 3 36 - 7 - HB3 GLU 110 - HB3 GLN 96 lone 2 36 - 5 - HB VAL 103 - HB2 GLU 56 lone 2 63 - 2 - HB3 LEU 12 - HB3 GLN 96 lone 1 23 - 7 - HB3 LEU 12 - HB2 GLU 56 lone 1 77 - 2 - HB3 GLU 56 - HB3 GLN 96 lone 1 36 - 4 - HB2 GLN 89 - HB2 GLU 56 lone 1 84 - 1 - HB VAL 103 - HB3 GLN 96 lone 1 18 - 4 - HB ILE 67 - HB3 GLN 96 lone 1 29 - 2 - HB VAL 29 - HB3 GLN 96 lone 0 30 - 2 - HB2 LEU 17 - HB3 GLN 96 lone 0 25 - 2 - Peak 1715 from cnoeabs.peaks (2.38, 1.91, 28.82 ppm; 3.19 A): 1 out of 20 assignments used, quality = 1.00: * HG2 GLU 56 + HB2 GLU 56 OK 100 100 - 100 - 3.0=100 HB3 LEU 17 - HB2 GLU 56 OK 18 90 - 20 - 1723/1.8=4, 1737/3.0=3...(6) HB2 PHE 41 - HB2 GLU 56 lone 9 100 - 9 - 1723/1.8=2, 1737/3.0=1 HG2 GLN 50 - HB2 GLU 56 lone 9 100 - 9 - 1723/1.8=2, 1707/3.0=2...(4) HG2 GLU 75 - HB2 GLU 56 lone 8 99 - 8 - 1723/1.8=2, 1707/3.0=2...(4) HB2 GLN 81 - HB2 GLU 56 lone 6 81 - 8 - 1723/1.8=1 HB2 PRO 100 - HB2 GLU 56 lone 4 96 - 4 - HG3 GLN 19 - HB2 GLU 56 lone 3 99 - 3 - HG2 GLU 54 - HB2 GLU 56 lone 3 61 - 5 - 6737/4.3=2, 6725/4.0=1 HB2 GLU 101 - HB2 GLU 56 lone 3 77 - 3 - HG2 GLU 75 - HB3 GLN 96 lone 2 34 - 5 - 2382/4.0=1, 2382/4.6=1 HB2 PRO 100 - HB3 GLN 96 lone 2 32 - 6 - 10175/4.6=3 HG2 GLU 56 - HB3 GLN 96 lone 2 36 - 4 - HG3 GLN 19 - HB3 GLN 96 lone 1 34 - 4 - HG2 GLN 50 - HB3 GLN 96 lone 1 35 - 2 - HG2 GLU 54 - HB3 GLN 96 lone 1 17 - 5 - HB3 LEU 17 - HB3 GLN 96 lone 1 28 - 3 - HB2 GLU 101 - HB3 GLN 96 lone 0 23 - 1 - HB2 PHE 41 - HB3 GLN 96 lone 0 36 - 1 - HB2 GLN 81 - HB3 GLN 96 lone 0 24 - 1 - Peak 1716 from cnoeabs.peaks (1.90, 1.91, 28.82 ppm; diagonal): 1 out of 2 assignments used, quality = 0.96: HB2 GLU 56 + HB2 GLU 56 OK 96 96 - 100 HB3 GLN 96 - HB3 GLN 96 OK 27 27 - 100 Reference assignment not found: HG3 GLU 56 - HB2 GLU 56 Peak 1717 from cnoeabs.peaks (6.98, 1.91, 28.82 ppm; 4.17 A): 1 out of 16 assignments used, quality = 0.96: * H ALA 57 + HB2 GLU 56 OK 96 100 - 96 - 4.3=88, 6736/1.8=21...(11) H LYS 58 - HB2 GLU 56 OK 43 73 - 58 - 3.0/1710=10, 4.5/6735=10...(12) QE PHE 41 - HB2 GLU 56 OK 16 99 - 16 - 1725/1.8=3, 1739/3.0=3...(8) H ILE 61 - HB2 GLU 56 OK 16 100 - 16 - 6727/4.0=3, 1725/1.8=3...(5) HD22 ASN 108 - HB2 GLU 56 OK 12 88 - 14 - 1725/1.8=2, 1739/3.0=2...(8) HE21 GLN 72 - HB2 GLU 56 lone 6 91 - 6 - 1725/1.8=1 H ALA 57 - HB3 GLN 96 poor 5 36 - 13 - 6732/3.0=4, 6738=2...(6) HZ3 TRP 48 - HB2 GLU 56 lone 4 59 - 6 - HD2 HIS 7 - HB2 GLU 56 lone 3 90 - 3 - H LYS 58 - HB3 GLN 96 lone 1 21 - 6 - 9561/3.0=3, 4.5/6738=1 HE21 GLN 72 - HB3 GLN 96 lone 1 29 - 4 - 11263/4.0=1 H ILE 61 - HB3 GLN 96 lone 1 35 - 2 - HZ3 TRP 48 - HB3 GLN 96 lone 1 16 - 3 - HD22 ASN 108 - HB3 GLN 96 lone 1 27 - 2 - QE PHE 41 - HB3 GLN 96 lone 0 34 - 1 - HD2 HIS 7 - HB3 GLN 96 lone 0 28 - 1 - Peak 1718 from cnoeabs.peaks (4.10, 1.83, 28.82 ppm; 4.18 A): 4 out of 5 assignments used, quality = 0.88: HA LYS 58 + HB3 GLU 56 OK 55 100 - 55 - 1710/1.8=13, 6729/4.3=12...(11) HA GLU 110 + HB3 GLU 56 OK 50 85 - 59 - 1710/1.8=11, 9529/3.0=8...(20) * HA ASP 53 + HB3 GLU 56 OK 40 100 - 41 - 1599/4.0=10, 1710/1.8=9...(9) HA VAL 6 + HB3 GLU 56 OK 11 100 - 11 - 1710/1.8=2, 9529/3.0=2...(5) HB THR 8 - HB3 GLU 56 lone 9 92 - 9 - 1710/1.8=2, 9529/3.0=2...(5) Peak 1719 from cnoeabs.peaks (8.54, 1.83, 28.82 ppm; 3.53 A): 2 out of 6 assignments used, quality = 0.95: * H GLU 56 + HB3 GLU 56 OK 88 100 - 88 - 4.0=68, 1711/1.8=17...(10) H ILE 67 + HB3 GLU 56 OK 59 100 - 59 - 6881=11, 1711/1.8=10...(16) H VAL 14 - HB3 GLU 56 OK 14 100 - 14 - 1711/1.8=3, 1733/3.0=2...(5) H ILE 28 - HB3 GLU 56 OK 11 84 - 12 - 1711/1.8=2, 1726/3.0=2...(5) H ASP 46 - HB3 GLU 56 lone 5 75 - 6 - H SER 9 - HB3 GLU 56 lone 4 61 - 7 - Peak 1720 from cnoeabs.peaks (3.54, 1.83, 28.82 ppm; 3.45 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 56 + HB3 GLU 56 OK 100 100 - 100 - 3.0=100 HA ILE 67 + HB3 GLU 56 OK 59 94 - 63 - 2090=10, 3.0/1719=8...(24) HD2 PRO 43 - HB3 GLU 56 OK 32 96 - 34 - 1712/1.8=5, 1734/3.0=3...(16) HA VAL 76 - HB3 GLU 56 OK 18 85 - 21 - 2392=2, 1712/1.8=2...(10) HA THR 74 - HB3 GLU 56 OK 12 100 - 12 - 1712/1.8=2, 1727/3.0=1...(5) HA PRO 43 - HB3 GLU 56 OK 11 77 - 15 - ~1231=2, 1712/1.8=2...(8) HB3 TRP 60 - HB3 GLU 56 lone 6 75 - 7 - 4.3/1725=1 HA TRP 48 - HB3 GLU 56 lone 5 65 - 8 - Peak 1721 from cnoeabs.peaks (1.91, 1.83, 28.82 ppm; 2.66 A): 2 out of 10 assignments used, quality = 1.00: * HB2 GLU 56 + HB3 GLU 56 OK 100 100 - 100 - 1.8=100 HG3 GLU 56 + HB3 GLU 56 OK 80 96 - 83 - 3.0=69, 1.8/1729=14...(13) HB2 GLU 110 - HB3 GLU 56 OK 23 92 - 25 - 3.0/1718=3, 3.0/3067=3...(11) HG3 PRO 43 - HB3 GLU 56 OK 18 98 - 19 - 2.3/1720=2, 1705/3.0=2...(8) HB3 LEU 70 - HB3 GLU 56 lone 7 68 - 10 - ~9517=1, ~9520=1, ~2204=1 HG3 PRO 35 - HB3 GLU 56 lone 7 99 - 7 - HB3 GLU 63 - HB3 GLU 56 lone 4 79 - 5 - HB3 ARG 44 - HB3 GLU 56 lone 4 84 - 5 - HB3 GLN 96 - HB3 GLU 56 lone 2 61 - 3 - HB3 GLU 101 - HB3 GLU 56 lone 1 71 - 2 - Peak 1722 from cnoeabs.peaks (1.83, 1.83, 28.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 56 + HB3 GLU 56 OK 100 100 - 100 Peak 1723 from cnoeabs.peaks (2.38, 1.83, 28.82 ppm; 3.45 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 56 + HB3 GLU 56 OK 100 100 - 100 - 3.0=100 HB3 LEU 17 - HB3 GLU 56 OK 24 90 - 27 - 1715/1.8=4, 1737/3.0=3...(13) HB2 PHE 41 - HB3 GLU 56 OK 11 100 - 11 - 1715/1.8=2, 1737/3.0=1...(4) HG2 GLU 75 - HB3 GLU 56 OK 11 99 - 11 - 6737/4.3=2, 1707/3.0=2...(5) HG2 GLN 50 - HB3 GLU 56 OK 10 100 - 10 - 1715/1.8=2, 1707/3.0=2...(5) HB2 GLN 81 - HB3 GLU 56 lone 7 81 - 9 - 1715/1.8=1, 1707/3.0=1 HB2 PRO 100 - HB3 GLU 56 lone 5 96 - 5 - HG3 GLN 19 - HB3 GLU 56 lone 4 99 - 3 - HG2 GLU 54 - HB3 GLU 56 lone 3 61 - 6 - 6737/4.3=2, 6725/4.0=1 HB2 GLU 101 - HB3 GLU 56 lone 3 77 - 4 - Peak 1724 from cnoeabs.peaks (1.90, 1.83, 28.82 ppm; 2.66 A): 2 out of 11 assignments used, quality = 0.99: HB2 GLU 56 + HB3 GLU 56 OK 96 96 - 100 - 1.8=100 * HG3 GLU 56 + HB3 GLU 56 OK 83 100 - 83 - 3.0=69, 1.8/1729=14...(13) HB2 GLU 110 - HB3 GLU 56 OK 25 100 - 25 - 3.0/1718=3, 3.0/3067=3...(11) HG3 PRO 43 - HB3 GLU 56 OK 15 82 - 19 - 2.3/1720=2, ~1712=2...(8) HB2 LEU 17 - HB3 GLU 56 poor 7 63 - 11 - 1.8/1723=3, ~1715=1 HG3 PRO 35 - HB3 GLU 56 lone 7 100 - 7 - HB3 ARG 44 - HB3 GLU 56 lone 5 99 - 5 - HB3 GLN 96 - HB3 GLU 56 lone 3 88 - 4 - HB VAL 103 - HB3 GLU 56 lone 3 84 - 3 - HB3 LEU 12 - HB3 GLU 56 lone 1 71 - 2 - HB2 GLN 89 - HB3 GLU 56 lone 1 63 - 1 - Peak 1725 from cnoeabs.peaks (6.98, 1.83, 28.82 ppm; 4.17 A): 2 out of 8 assignments used, quality = 0.97: * H ALA 57 + HB3 GLU 56 OK 94 100 - 94 - 4.3=88, 6738/1.8=18...(9) H LYS 58 + HB3 GLU 56 OK 40 73 - 55 - 4.5/6736=11, 3.0/1718=10...(10) QE PHE 41 - HB3 GLU 56 OK 16 99 - 16 - 1717/1.8=3, 1739/3.0=3...(8) H ILE 61 - HB3 GLU 56 OK 16 100 - 16 - 6727/4.0=3, 1709/3.0=3...(5) HD22 ASN 108 - HB3 GLU 56 OK 12 88 - 14 - 1717/1.8=2, 1739/3.0=2...(8) HE21 GLN 72 - HB3 GLU 56 lone 6 91 - 6 - 1717/1.8=1 HD2 HIS 7 - HB3 GLU 56 lone 3 90 - 3 - HZ3 TRP 48 - HB3 GLU 56 lone 3 59 - 5 - Peak 1726 from cnoeabs.peaks (8.54, 2.38, 37.44 ppm; 3.48 A): 4 out of 6 assignments used, quality = 0.90: * H GLU 56 + HG2 GLU 56 OK 74 100 - 74 - 5.2=30, 1733/1.8=17...(12) H ILE 67 + HG2 GLU 56 OK 51 100 - 51 - 1733/1.8=11, 1719/3.0=8...(13) H VAL 14 + HG2 GLU 56 OK 13 100 - 13 - 1733/1.8=3, 1711/3.0=2...(4) H ILE 28 + HG2 GLU 56 OK 11 84 - 13 - 1733/1.8=2, 1719/3.0=2...(5) H ASP 46 - HG2 GLU 56 lone 4 75 - 6 - H SER 9 - HG2 GLU 56 lone 4 61 - 6 - 6725=1 Peak 1727 from cnoeabs.peaks (3.54, 2.38, 37.44 ppm; 3.46 A): 2 out of 8 assignments used, quality = 0.95: * HA GLU 56 + HG2 GLU 56 OK 90 100 - 90 - 4.0=64, 1734/1.8=16...(18) HA ILE 67 + HG2 GLU 56 OK 49 94 - 53 - 3.0/1726=9, 1734/1.8=8...(18) HD2 PRO 43 - HG2 GLU 56 OK 22 96 - 23 - 1734/1.8=5, 1712/3.0=4...(10) HA VAL 76 - HG2 GLU 56 OK 13 85 - 15 - 3.2/9515=3, 1734/1.8=2...(5) HA THR 74 - HG2 GLU 56 OK 10 100 - 10 - 1734/1.8=2, 3.2/9515=2...(5) HA PRO 43 - HG2 GLU 56 poor 8 77 - 10 - 1734/1.8=2, 1712/3.0=2...(6) HA TRP 48 - HG2 GLU 56 lone 5 65 - 8 - 3.0/9521=1 HB3 TRP 60 - HG2 GLU 56 lone 4 75 - 5 - 4.3/1732=1 Peak 1728 from cnoeabs.peaks (1.91, 2.38, 37.44 ppm; 2.62 A): 2 out of 10 assignments used, quality = 0.99: HG3 GLU 56 + HG2 GLU 56 OK 96 96 - 100 - 1.8=100 * HB2 GLU 56 + HG2 GLU 56 OK 82 100 - 82 - 3.0=66, 1.8/1729=14...(12) HB2 GLU 110 - HG2 GLU 56 OK 22 92 - 24 - 1.8/1729=4, ~1736=3...(10) HG3 PRO 43 - HG2 GLU 56 OK 12 98 - 13 - 2.3/1727=2, 1721/3.0=1...(5) HB3 ARG 44 - HG2 GLU 56 lone 5 84 - 7 - 1.8/10896=1 HB3 LEU 70 - HG2 GLU 56 lone 5 68 - 8 - 3.1/9517=2, ~9520=2 HG3 PRO 35 - HG2 GLU 56 lone 4 99 - 4 - HB3 GLU 63 - HG2 GLU 56 lone 2 79 - 2 - HB3 GLN 96 - HG2 GLU 56 lone 2 61 - 3 - HB3 GLU 101 - HG2 GLU 56 lone 1 71 - 1 - Peak 1729 from cnoeabs.peaks (1.83, 2.38, 37.44 ppm; 2.89 A): 1 out of 10 assignments used, quality = 0.95: * HB3 GLU 56 + HG2 GLU 56 OK 95 100 - 95 - 3.0=89, 1736/1.8=16...(14) HB ILE 67 - HG2 GLU 56 OK 34 91 - 38 - 1736/1.8=6, 3.0/1727=4...(15) HB3 GLU 110 - HG2 GLU 56 OK 31 100 - 32 - 1736/1.8=6, 1.8/1731=4...(13) HB2 LEU 17 - HG2 GLU 56 OK 12 84 - 14 - 1736/1.8=2, ~1737=2...(5) HB VAL 76 - HG2 GLU 56 OK 11 98 - 11 - 1736/1.8=2, 2.1/9515=2...(5) HB3 GLN 86 - HG2 GLU 56 lone 4 100 - 4 - HB VAL 29 - HG2 GLU 56 lone 3 93 - 3 - HB3 LEU 12 - HG2 GLU 56 lone 2 77 - 2 - HB VAL 103 - HG2 GLU 56 lone 2 63 - 2 - HB2 GLN 89 - HG2 GLU 56 lone 1 84 - 1 - Peak 1730 from cnoeabs.peaks (2.38, 2.38, 37.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 56 + HG2 GLU 56 OK 100 100 - 100 Peak 1731 from cnoeabs.peaks (1.90, 2.38, 37.44 ppm; 2.62 A): 2 out of 11 assignments used, quality = 1.00: * HG3 GLU 56 + HG2 GLU 56 OK 100 100 - 100 - 1.8=100 HB2 GLU 56 + HG2 GLU 56 OK 79 96 - 82 - 3.0=66, 1.8/1729=14...(12) HB2 GLU 110 - HG2 GLU 56 OK 24 100 - 24 - 1.8/1729=4, ~1736=3...(10) HG3 PRO 43 - HG2 GLU 56 OK 10 82 - 12 - 2.3/1727=2, 1721/3.0=1...(4) HB3 ARG 44 - HG2 GLU 56 lone 7 99 - 7 - 1.8/10896=1 HB2 LEU 17 - HG2 GLU 56 lone 6 63 - 9 - ~1737=1, ~1723=1 HG3 PRO 35 - HG2 GLU 56 lone 4 100 - 4 - HB3 GLN 96 - HG2 GLU 56 lone 2 88 - 3 - HB VAL 103 - HG2 GLU 56 lone 2 84 - 2 - HB3 LEU 12 - HG2 GLU 56 lone 1 71 - 1 - HB2 GLN 89 - HG2 GLU 56 lone 0 63 - 1 - Peak 1732 from cnoeabs.peaks (6.98, 2.38, 37.44 ppm; 5.06 A): 5 out of 8 assignments used, quality = 0.94: * H ALA 57 + HG2 GLU 56 OK 77 100 - 77 - 3.6/1707=24, 6736/3.0=21...(10) H LYS 58 + HG2 GLU 56 OK 47 73 - 64 - 3.0/9528=11, 1739/1.8=11...(11) QE PHE 41 + HG2 GLU 56 OK 22 99 - 23 - 1739/1.8=5, 2.2/5568=4...(8) H ILE 61 + HG2 GLU 56 OK 19 100 - 20 - 1739/1.8=4, 6727/5.2=3...(5) HD22 ASN 108 + HG2 GLU 56 OK 19 88 - 21 - 1739/1.8=4, 3.5/9521=3...(8) HE21 GLN 72 - HG2 GLU 56 lone 8 91 - 9 - 1739/1.8=2, 1725/3.0=1 HZ3 TRP 48 - HG2 GLU 56 lone 5 59 - 8 - 6.4/9521=1 HD2 HIS 7 - HG2 GLU 56 lone 5 90 - 5 - Peak 1733 from cnoeabs.peaks (8.54, 1.90, 37.44 ppm; 3.55 A): 3 out of 6 assignments used, quality = 0.90: * H GLU 56 + HG3 GLU 56 OK 77 100 - 77 - 5.2=32, 6725/1.8=19...(11) H ILE 67 + HG3 GLU 56 OK 49 100 - 50 - 1726/1.8=12, 1719/3.0=9...(12) H VAL 14 + HG3 GLU 56 OK 14 100 - 14 - 1726/1.8=3, 1711/3.0=2...(5) H ILE 28 - HG3 GLU 56 poor 9 84 - 11 - 1726/1.8=3, 1719/3.0=2...(4) H ASP 46 - HG3 GLU 56 lone 4 75 - 6 - 1726/1.8=1 H SER 9 - HG3 GLU 56 lone 4 61 - 6 - Peak 1734 from cnoeabs.peaks (3.54, 1.90, 37.44 ppm; 3.40 A): 2 out of 8 assignments used, quality = 0.94: * HA GLU 56 + HG3 GLU 56 OK 90 100 - 90 - 4.0=61, 1707/1.8=19...(19) HA ILE 67 + HG3 GLU 56 OK 45 94 - 49 - 1727/1.8=8, 3.0/1733=8...(16) HD2 PRO 43 - HG3 GLU 56 OK 27 96 - 28 - 1727/1.8=4, 1712/3.0=4...(14) HA PRO 43 - HG3 GLU 56 OK 12 77 - 16 - 2.3/1231=2, 1712/3.0=2...(11) HA VAL 76 - HG3 GLU 56 OK 12 85 - 14 - 1727/1.8=2, 1720/3.0=2...(5) HA THR 74 - HG3 GLU 56 lone 9 100 - 9 - 1727/1.8=2, 1720/3.0=1...(5) HA TRP 48 - HG3 GLU 56 lone 4 65 - 7 - 3.0/9523=1 HB3 TRP 60 - HG3 GLU 56 lone 4 75 - 5 - 4.3/1739=1 Peak 1735 from cnoeabs.peaks (1.91, 1.90, 37.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: HG3 GLU 56 + HG3 GLU 56 OK 96 96 - 100 Reference assignment not found: HB2 GLU 56 - HG3 GLU 56 Peak 1736 from cnoeabs.peaks (1.83, 1.90, 37.44 ppm; 2.80 A): 3 out of 10 assignments used, quality = 0.96: * HB3 GLU 56 + HG3 GLU 56 OK 90 100 - 90 - 3.0=80, 1729/1.8=15...(14) HB3 GLU 110 + HG3 GLU 56 OK 35 100 - 36 - 3059=5, 1729/1.8=5...(14) HB ILE 67 + HG3 GLU 56 OK 32 91 - 35 - 1729/1.8=5, 3.0/1734=4...(14) HB2 LEU 17 - HG3 GLU 56 OK 11 84 - 14 - 1.8/1737=3, 1729/1.8=2...(4) HB VAL 76 - HG3 GLU 56 OK 10 98 - 10 - 1729/1.8=2, ~9515=1...(5) HB3 GLN 86 - HG3 GLU 56 lone 4 100 - 4 - HB VAL 29 - HG3 GLU 56 lone 3 93 - 3 - HB VAL 103 - HG3 GLU 56 lone 2 63 - 3 - HB3 LEU 12 - HG3 GLU 56 lone 2 77 - 2 - HB2 GLN 89 - HG3 GLU 56 lone 1 84 - 1 - Peak 1737 from cnoeabs.peaks (2.38, 1.90, 37.44 ppm; 2.78 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 56 + HG3 GLU 56 OK 100 100 - 100 - 1.8=100 HB3 LEU 17 - HG3 GLU 56 OK 13 90 - 15 - 1723/3.0=2, 1715/3.0=2...(5) HB2 PHE 41 - HG3 GLU 56 lone 6 100 - 6 - 1723/3.0=1 HG2 GLN 50 - HG3 GLU 56 lone 5 100 - 5 - HG2 GLU 75 - HG3 GLU 56 lone 4 99 - 4 - 1723/3.0=1 HB2 GLN 81 - HG3 GLU 56 lone 4 81 - 5 - HB2 PRO 100 - HG3 GLU 56 lone 3 96 - 3 - HG3 GLN 19 - HG3 GLU 56 lone 2 99 - 2 - HB2 GLU 101 - HG3 GLU 56 lone 1 77 - 2 - HG2 GLU 54 - HG3 GLU 56 lone 1 61 - 2 - Peak 1738 from cnoeabs.peaks (1.90, 1.90, 37.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 56 + HG3 GLU 56 OK 100 100 - 100 Peak 1739 from cnoeabs.peaks (6.98, 1.90, 37.44 ppm; 4.72 A): 5 out of 8 assignments used, quality = 0.92: * H ALA 57 + HG3 GLU 56 OK 73 100 - 73 - 6736/3.0=19, 1717/3.0=17...(12) H LYS 58 + HG3 GLU 56 OK 45 73 - 62 - 3.0/9529=11, 9577/5.2=9...(13) QE PHE 41 + HG3 GLU 56 OK 19 99 - 19 - 1732/1.8=4, 1725/3.0=3...(8) H ILE 61 + HG3 GLU 56 OK 17 100 - 17 - 1732/1.8=3, 6727/5.2=3...(5) HD22 ASN 108 + HG3 GLU 56 OK 17 88 - 19 - 1732/1.8=3, 3.5/9523=3...(8) HE21 GLN 72 - HG3 GLU 56 lone 6 91 - 7 - 1732/1.8=1, 1725/3.0=1 HZ3 TRP 48 - HG3 GLU 56 lone 4 59 - 7 - 6.4/9523=1 HD2 HIS 7 - HG3 GLU 56 lone 4 90 - 4 - Peak 1740 from cnoeabs.peaks (6.98, 4.17, 52.42 ppm; 2.96 A): 2 out of 16 assignments used, quality = 1.00: * H ALA 57 + HA ALA 57 OK 100 100 - 100 - 3.0=100 H LYS 58 + HA ALA 57 OK 47 73 - 64 - 3.6=57, 1745/2.1=10...(6) H ILE 61 - HA ALA 62 OK 20 48 - 41 - 6805/3.0=12, ~8389=7...(9) H ILE 61 - HA ALA 57 lone 9 100 - 9 - 1745/2.1=3, 2.9/9633=2...(5) H ALA 57 - HA ALA 62 poor 8 48 - 16 - 6739=5, 6807/3.0=2...(5) HE21 GLN 72 - HA ALA 57 lone 7 91 - 8 - 3.5/2313=2, 3.5/2304=1 H LYS 58 - HA ALA 62 poor 3 29 - 11 - 6744=3, 6807/3.0=2...(5) QE PHE 41 - HA ALA 62 lone 3 46 - 6 - 6807/3.0=2, ~8386=2, ~9642=1 HE21 GLN 72 - HA ALA 62 lone 3 39 - 7 - 3.5/2313=2, 3.5/2304=2 QE PHE 41 - HA ALA 57 lone 2 99 - 2 - HD22 ASN 108 - HA ALA 57 lone 2 88 - 3 - HZ3 TRP 48 - HA ALA 57 lone 1 59 - 1 - HD2 HIS 7 - HA ALA 57 lone 0 90 - 0 - HZ3 TRP 48 - HA ALA 62 lone 0 23 - 2 - HD22 ASN 108 - HA ALA 62 lone 0 37 - 1 - HD2 HIS 7 - HA ALA 62 lone 0 38 - 0 - Peak 1741 from cnoeabs.peaks (4.17, 4.17, 52.42 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HA ALA 57 + HA ALA 57 OK 100 100 - 100 HA ALA 62 - HA ALA 62 OK 41 41 - 100 Peak 1742 from cnoeabs.peaks (1.44, 4.17, 52.42 ppm; 2.41 A): 1 out of 26 assignments used, quality = 1.00: * QB ALA 57 + HA ALA 57 OK 100 100 - 100 - 2.1=100 HG3 LYS 58 - HA ALA 57 OK 17 85 - 19 - 5.0/6744=4, ~9543=3...(8) QB ALA 57 - HA ALA 62 poor 5 48 - 10 - 1746=3, 2.9/6739=2, 3.7/6744=1 HB2 LEU 36 - HA ALA 57 lone 3 95 - 4 - 6745/3.6=1 HG3 LYS 58 - HA ALA 62 lone 3 36 - 8 - ~6809=1, ~8393=1, ~8392=1 HG2 PRO 43 - HA ALA 57 lone 3 59 - 4 - HB ILE 77 - HA ALA 57 lone 2 92 - 2 - HG LEU 70 - HA ALA 57 lone 2 97 - 2 - HB2 LEU 109 - HA ALA 57 lone 1 65 - 2 - HG2 LYS 31 - HA ALA 57 lone 1 94 - 1 - HG13 ILE 11 - HA ALA 57 lone 1 93 - 1 - QB ALA 47 - HA ALA 57 lone 1 97 - 1 - HD3 LYS 13 - HA ALA 57 lone 1 63 - 1 - HD2 LYS 13 - HA ALA 57 lone 1 63 - 1 - HB2 LEU 36 - HA ALA 62 lone 1 42 - 2 - QB ALA 45 - HA ALA 57 lone 1 82 - 1 - QB ALA 47 - HA ALA 62 lone 1 44 - 1 - QB ALA 45 - HA ALA 62 lone 1 34 - 2 - HD3 LYS 13 - HA ALA 62 lone 0 24 - 1 - HD2 LYS 13 - HA ALA 62 lone 0 24 - 1 - HG LEU 70 - HA ALA 62 lone 0 44 - 1 - HB ILE 77 - HA ALA 62 lone 0 40 - 1 - HG2 LYS 31 - HA ALA 62 lone 0 41 - 1 - HG2 PRO 43 - HA ALA 62 lone 0 23 - 1 - HG13 ILE 11 - HA ALA 62 lone 0 41 - 0 - HB2 LEU 109 - HA ALA 62 lone 0 25 - 0 - Peak 1743 from cnoeabs.peaks (7.01, 4.17, 52.42 ppm; 3.21 A): 2 out of 12 assignments used, quality = 0.95: * H LYS 58 + HA ALA 57 OK 80 100 - 80 - 3.6=73, 1748/2.1=17...(6) H ALA 57 + HA ALA 57 OK 73 73 - 100 - 3.0=100 H ILE 61 - HA ALA 62 poor 10 24 - 42 - 6805/3.0=9, ~8389=9...(9) H LYS 58 - HA ALA 62 poor 7 48 - 15 - 6744=6, 6748/2.1=3...(5) H ILE 61 - HA ALA 57 poor 7 61 - 11 - 1748/2.1=2, 2.9/9633=2...(6) H ALA 57 - HA ALA 62 poor 4 29 - 15 - 6739=4, 2.9/1746=2...(7) QD PHE 10 - HA ALA 62 lone 2 29 - 7 - ~9644=2, ~9647=2...(4) QD PHE 10 - HA ALA 57 lone 2 73 - 2 - 1749/4.8=1 HE21 GLN 81 - HA ALA 57 lone 2 96 - 2 - QE PHE 99 - HA ALA 57 lone 1 61 - 1 - HE21 GLN 81 - HA ALA 62 lone 0 43 - 1 - QE PHE 99 - HA ALA 62 lone 0 24 - 1 - Peak 1744 from cnoeabs.peaks (4.04, 1.44, 18.21 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.55: * HA GLU 54 + QB ALA 57 OK 55 100 - 55 - 1622=27, 6730/2.9=13...(12) HA GLU 75 - QB ALA 57 lone 9 98 - 9 - 6730/2.9=4, ~7053=1 HA ALA 93 - QB ALA 57 lone 4 81 - 5 - 3.6/9532=1, 6730/2.9=1 HA2 GLY 106 - QB ALA 57 lone 0 71 - 1 - Peak 1745 from cnoeabs.peaks (6.98, 1.44, 18.21 ppm; 2.50 A): 3 out of 8 assignments used, quality = 0.83: * H ALA 57 + QB ALA 57 OK 70 100 - 70 - 2.9=62, 4.5/9534=4...(7) H LYS 58 + QB ALA 57 OK 36 73 - 49 - 3.7=30, 6744/2.1=10...(7) H ILE 61 + QB ALA 57 OK 10 100 - 10 - 3.9/9543=3, 4.0/9544=2 HE21 GLN 72 - QB ALA 57 lone 3 91 - 3 - QE PHE 41 - QB ALA 57 lone 2 99 - 2 - HD22 ASN 108 - QB ALA 57 lone 2 88 - 2 - HD2 HIS 7 - QB ALA 57 lone 1 90 - 1 - HZ3 TRP 48 - QB ALA 57 lone 1 59 - 1 - Peak 1746 from cnoeabs.peaks (4.17, 1.44, 18.21 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 57 + QB ALA 57 OK 100 100 - 100 - 2.1=100 HA ALA 62 - QB ALA 57 lone 8 93 - 8 - 1742=2, 6739/2.9=2, 6744/3.7=1 HA GLN 72 - QB ALA 57 lone 4 99 - 4 - 6739/2.9=1 HB THR 5 - QB ALA 57 lone 0 90 - 0 - Peak 1747 from cnoeabs.peaks (1.44, 1.44, 18.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 57 + QB ALA 57 OK 100 100 - 100 Peak 1748 from cnoeabs.peaks (7.01, 1.44, 18.21 ppm; 2.74 A): 2 out of 6 assignments used, quality = 0.86: H ALA 57 + QB ALA 57 OK 63 73 - 86 - 2.9=81, 4.5/9534=5...(7) * H LYS 58 + QB ALA 57 OK 62 100 - 62 - 3.7=40, 6744/2.1=17...(9) H ILE 61 - QB ALA 57 poor 8 61 - 13 - 3.9/9543=4, 4.0/9544=3...(4) QD PHE 10 - QB ALA 57 lone 2 73 - 3 - HE21 GLN 81 - QB ALA 57 lone 1 96 - 1 - QE PHE 99 - QB ALA 57 lone 1 61 - 1 - Peak 1749 from cnoeabs.peaks (7.01, 4.11, 53.53 ppm; 3.72 A): 2 out of 6 assignments used, quality = 1.00: * H LYS 58 + HA LYS 58 OK 100 100 - 100 - 3.0=100 H ALA 57 + HA LYS 58 OK 52 73 - 70 - 6729=17, 1748/4.4=11...(23) H ILE 61 - HA LYS 58 OK 34 61 - 56 - 5.0/9546=8, 4.0/1751=8...(19) QD PHE 10 - HA LYS 58 OK 20 73 - 27 - 2.2/9568=5, 1760/3.0=3...(12) HE21 GLN 81 - HA LYS 58 lone 8 96 - 8 - 1760/3.0=1, 1782/4.0=1 QE PHE 99 - HA LYS 58 lone 4 61 - 7 - Peak 1750 from cnoeabs.peaks (4.11, 4.11, 53.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 58 + HA LYS 58 OK 100 100 - 100 Peak 1751 from cnoeabs.peaks (0.35, 4.11, 53.53 ppm; 3.74 A): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + HA LYS 58 OK 100 100 - 100 - 3.0=100 QG2 ILE 61 + HA LYS 58 OK 81 98 - 83 - 3.3/9546=13, 6747/3.0=11...(37) QD2 LEU 55 + HA LYS 58 OK 49 92 - 54 - 6747/3.0=7, 1784/4.0=5...(22) Peak 1752 from cnoeabs.peaks (1.55, 4.11, 53.53 ppm; 3.76 A): 2 out of 15 assignments used, quality = 1.00: * HB3 LYS 58 + HA LYS 58 OK 100 100 - 100 - 3.0=100 HG LEU 36 + HA LYS 58 OK 50 98 - 51 - ~8241=7, 6748/3.0=5...(20) QB ALA 62 - HA LYS 58 OK 29 88 - 33 - 8393/3.0=7, 8392/5.0=3...(12) HB2 ARG 66 - HA LYS 58 OK 26 65 - 41 - 2.9/1753=4, ~9709=3...(18) HB3 LEU 83 - HA LYS 58 OK 22 100 - 22 - 3.0/1756=2, 6748/3.0=2...(10) HB3 LEU 109 - HA LYS 58 OK 20 100 - 20 - 1.8/1754=2, 3013/4.0=2...(6) HG13 ILE 77 - HA LYS 58 OK 18 92 - 20 - 3.0/1754=2, 1772=2...(7) HG3 ARG 44 - HA LYS 58 OK 18 94 - 19 - 1785/4.0=2, 1763/3.0=2...(8) HG2 ARG 44 - HA LYS 58 OK 17 92 - 19 - 1785/4.0=2, 1763/3.0=2...(8) HG LEU 109 - HA LYS 58 OK 14 94 - 15 - 3.0/1754=2, 1763/3.0=1 HD2 LYS 88 - HA LYS 58 OK 12 73 - 16 - ~6753=2, 3.7/1756=1...(7) HD3 LYS 88 - HA LYS 58 OK 12 73 - 16 - ~6753=2, 3.7/1756=1...(7) HB3 LYS 84 - HA LYS 58 poor 8 68 - 12 - 3.0/1756=2, 3.8/1756=1 HG LEU 12 - HA LYS 58 lone 3 85 - 3 - QB ALA 73 - HA LYS 58 lone 2 81 - 3 - Peak 1753 from cnoeabs.peaks (1.28, 4.11, 53.53 ppm; 3.89 A): 2 out of 9 assignments used, quality = 1.00: * HG2 LYS 58 + HA LYS 58 OK 97 100 - 97 - 4.0=89, 3.0/1816=14...(26) HB ILE 61 + HA LYS 58 OK 84 99 - 84 - 3.2/9546=14, 2.1/1751=13...(37) HG2 ARG 66 - HA LYS 58 OK 44 99 - 45 - 9711/3.0=7, 6749/3.0=4...(20) HB2 LYS 13 - HA LYS 58 OK 17 82 - 21 - 1764/3.0=2, 6749/3.0=2...(11) HG12 ILE 67 - HA LYS 58 OK 17 71 - 23 - 6749/3.0=2, 9543/4.4=2...(10) HG12 ILE 28 - HA LYS 58 OK 16 99 - 16 - 6749/3.0=2, 1764/3.0=2...(7) HD2 LYS 52 - HA LYS 58 poor 8 63 - 12 - 5.1/9562=2, 3.4/1756=1 HB3 LYS 98 - HA LYS 58 lone 5 79 - 7 - QB ALA 93 - HA LYS 58 lone 3 75 - 3 - Peak 1754 from cnoeabs.peaks (1.47, 4.11, 53.53 ppm; 3.54 A): 2 out of 12 assignments used, quality = 0.96: * HG3 LYS 58 + HA LYS 58 OK 89 100 - 89 - 4.0=67, 3.0/1816=12...(25) QB ALA 57 + HA LYS 58 OK 68 85 - 80 - 4.4=52, 1748/3.0=13...(16) HB2 LEU 36 - HA LYS 58 OK 39 99 - 39 - 6750/3.0=4, ~8241=4...(20) HG2 PRO 43 - HA LYS 58 OK 27 97 - 28 - 1794=4, 1795/3.0=3...(10) HB ILE 77 - HA LYS 58 OK 18 100 - 18 - 2435/3.0=2, ~2457=2...(7) HD2 LYS 13 - HA LYS 58 OK 17 98 - 18 - 1787/4.0=2, 1765/3.0=2...(7) HD3 LYS 13 - HA LYS 58 OK 17 98 - 18 - 1787/4.0=2, 1765/3.0=2...(7) HB2 LEU 109 - HA LYS 58 OK 15 99 - 15 - 1.8/1752=2, 4.2/7363=1...(7) QB ALA 45 - HA LYS 58 lone 6 100 - 6 - HG LEU 70 - HA LYS 58 lone 3 59 - 6 - HB3 LEU 51 - HA LYS 58 lone 3 94 - 3 - QB ALA 47 - HA LYS 58 lone 1 59 - 2 - Peak 1755 from cnoeabs.peaks (1.62, 4.11, 53.53 ppm; 3.89 A): 3 out of 13 assignments used, quality = 0.96: * HD2 LYS 58 + HA LYS 58 OK 88 100 - 88 - 5.0=47, 1.8/1816=18...(25) HB2 LEU 55 + HA LYS 58 OK 51 95 - 54 - 3.1/1751=6, ~9561=6...(21) HD3 LYS 31 + HA LYS 58 OK 33 100 - 33 - 1805=4, 3.0/1756=4...(15) HD2 LYS 31 - HA LYS 58 OK 33 100 - 33 - 1805=4, 3.0/1756=4...(15) HB2 ARG 66 - HA LYS 58 OK 28 73 - 39 - 2.9/1753=4, ~9709=4...(18) HB3 PRO 43 - HA LYS 58 OK 27 92 - 29 - 2.3/1794=4, 1230/4.0=2...(14) HG13 ILE 67 - HA LYS 58 OK 20 88 - 23 - 1805=2, 6751/3.0=2...(10) HB3 LYS 13 - HA LYS 58 OK 19 91 - 21 - 265/4.0=3, 1.8/1753=2...(11) HB2 ARG 44 - HA LYS 58 OK 19 100 - 19 - 10899/6.1=2, 1265/3.0=2...(9) HB ILE 28 - HA LYS 58 OK 15 100 - 14 - 755/4.0=3, 3.0/1753=2...(4) HB2 GLN 50 - HA LYS 58 OK 13 100 - 13 - ~9561=2, 1805=2...(5) HB2 LEU 70 - HA LYS 58 lone 9 96 - 9 - HB ILE 11 - HA LYS 58 lone 7 99 - 7 - Peak 1756 from cnoeabs.peaks (1.36, 4.11, 53.53 ppm; 4.01 A): 2 out of 10 assignments used, quality = 0.94: * HD3 LYS 58 + HA LYS 58 OK 91 100 - 91 - 5.0=51, 1817/3.0=14...(31) HG3 LYS 31 + HA LYS 58 OK 30 99 - 31 - 6752/3.0=4, 1789/4.0=4...(12) HG LEU 83 - HA LYS 58 OK 21 99 - 21 - 6752/3.0=3, 1789/4.0=3...(6) QB ALA 64 - HA LYS 58 OK 19 97 - 19 - 3.6/10752=4, 6752/3.0=3...(6) HG3 LYS 84 - HA LYS 58 OK 15 97 - 15 - 1767/3.0=2, 6752/3.0=2...(4) HB2 LYS 88 - HA LYS 58 OK 14 77 - 18 - 6752/3.0=2, ~8150=2...(5) HD3 LYS 84 - HA LYS 58 OK 14 99 - 14 - 1767/3.0=2, 6752/3.0=2...(4) HB3 LYS 52 - HA LYS 58 OK 10 70 - 15 - 3.0/9562=3, 4.7/6670=2...(5) HG LEU 17 - HA LYS 58 lone 8 90 - 9 - 11145/3.0=2 QB ALA 3 - HA LYS 58 lone 2 87 - 2 - Peak 1760 from cnoeabs.peaks (7.01, 0.35, 29.76 ppm; 4.58 A): 3 out of 6 assignments used, quality = 1.00: * H LYS 58 + HB2 LYS 58 OK 100 100 - 100 - 3.7=100 H ALA 57 + HB2 LYS 58 OK 52 73 - 71 - 6729/3.0=14, 4.5/6747=14...(22) H ILE 61 + HB2 LYS 58 OK 45 61 - 74 - 5.0/9547=16, 2.9/1902=12...(22) QD PHE 10 - HB2 LYS 58 OK 32 73 - 44 - 3.8/10798=5, 1782/3.0=4...(15) HE21 GLN 81 - HB2 LYS 58 OK 13 96 - 13 - 1782/3.0=2, 1815/3.6=2...(7) QE PHE 99 - HB2 LYS 58 poor 8 61 - 13 - ~10731=2, 1815/3.6=1...(4) Peak 1761 from cnoeabs.peaks (4.11, 0.35, 29.76 ppm; 4.93 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 58 + HB2 LYS 58 OK 100 100 - 100 - 3.0=100 HA VAL 6 - HB2 LYS 58 OK 33 99 - 33 - 1783/3.0=6, 8667/4.8=5...(7) HA ASP 53 - HB2 LYS 58 OK 31 100 - 31 - 9447/3.7=6, 1783/3.0=5...(11) HA GLU 110 - HB2 LYS 58 OK 29 92 - 31 - 1783/3.0=4, 1794/3.0=4...(11) HB THR 8 - HB2 LYS 58 OK 19 85 - 22 - 8694/3.7=4, 1816/3.6=3...(8) Peak 1762 from cnoeabs.peaks (0.35, 0.35, 29.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 58 + HB2 LYS 58 OK 100 100 - 100 Peak 1763 from cnoeabs.peaks (1.55, 0.35, 29.76 ppm; 3.92 A): 2 out of 15 assignments used, quality = 1.00: * HB3 LYS 58 + HB2 LYS 58 OK 100 100 - 100 - 1.8=100 HG LEU 36 + HB2 LYS 58 OK 63 98 - 65 - 2.1/8250=11, 2.1/8248=9...(24) QB ALA 62 - HB2 LYS 58 OK 41 88 - 47 - 8393=11, 2.9/6810=9...(15) HB2 ARG 66 - HB2 LYS 58 OK 40 65 - 61 - 2.9/9711=6, 1.8/9709=6...(31) HB3 LEU 83 - HB2 LYS 58 OK 29 100 - 29 - 10544/3.6=3, 3.0/1767=2...(14) HB3 LEU 109 - HB2 LYS 58 OK 27 100 - 27 - 3013/3.0=3, 1.8/1765=2...(10) HG3 ARG 44 - HB2 LYS 58 OK 27 94 - 29 - 10903/4.8=3, 1818/3.6=2...(13) HG13 ILE 77 - HB2 LYS 58 OK 27 92 - 29 - ~2457=2, 1773=2...(16) HG2 ARG 44 - HB2 LYS 58 OK 26 92 - 29 - 10903/4.8=3, 1289/3.6=2...(13) HG LEU 109 - HB2 LYS 58 OK 22 94 - 23 - 3.0/1765=2, 1785/3.0=1...(7) HD2 LYS 88 - HB2 LYS 58 OK 22 73 - 30 - ~1790=3, 3.0/1828=3...(15) HD3 LYS 88 - HB2 LYS 58 OK 22 73 - 30 - ~1790=3, 3.0/1828=3...(15) HB3 LYS 84 - HB2 LYS 58 poor 10 68 - 14 - 3.0/1767=2, 3.8/1767=1 HG LEU 12 - HB2 LYS 58 lone 5 85 - 5 - QB ALA 73 - HB2 LYS 58 lone 3 81 - 3 - Peak 1764 from cnoeabs.peaks (1.28, 0.35, 29.76 ppm; 4.35 A): 3 out of 9 assignments used, quality = 1.00: * HG2 LYS 58 + HB2 LYS 58 OK 100 100 - 100 - 3.0=100 HB ILE 61 + HB2 LYS 58 OK 94 99 - 95 - 3.2/9547=21, 1910=15...(42) HG2 ARG 66 + HB2 LYS 58 OK 72 99 - 73 - 9711=10, 1.8/9713=8...(37) HB2 LYS 13 - HB2 LYS 58 OK 34 82 - 42 - 1819/3.6=3, ~265=3...(22) HG12 ILE 28 - HB2 LYS 58 OK 28 99 - 28 - 769/3.6=3, 1819/3.6=3...(13) HG12 ILE 67 - HB2 LYS 58 OK 26 71 - 37 - ~11166=4, 1819/3.6=3...(19) HD2 LYS 52 - HB2 LYS 58 OK 13 63 - 21 - ~10442=2, 1819/3.6=2...(5) HB3 LYS 98 - HB2 LYS 58 OK 12 79 - 15 - QB ALA 93 - HB2 LYS 58 lone 3 75 - 4 - Peak 1765 from cnoeabs.peaks (1.47, 0.35, 29.76 ppm; 4.35 A): 4 out of 12 assignments used, quality = 1.00: * HG3 LYS 58 + HB2 LYS 58 OK 100 100 - 100 - 3.0=100 HB2 LEU 36 + HB2 LYS 58 OK 68 99 - 69 - 3.1/8250=11, 3.1/8248=9...(29) QB ALA 57 + HB2 LYS 58 OK 61 85 - 71 - 3.7/6747=15, 9543/3.0=12...(24) HG2 PRO 43 + HB2 LYS 58 OK 54 97 - 56 - 1795=7, 1787/3.0=5...(28) HD2 LYS 13 - HB2 LYS 58 OK 42 98 - 43 - 1787/3.0=4, 1820/3.6=4...(25) HD3 LYS 13 - HB2 LYS 58 OK 42 98 - 43 - 1787/3.0=4, 1820/3.6=4...(25) HB ILE 77 - HB2 LYS 58 OK 36 100 - 36 - ~2457=4, 2435/1.8=3...(17) HB2 LEU 109 - HB2 LYS 58 OK 30 99 - 30 - 1.8/1763=3, 1787/3.0=2...(13) QB ALA 45 - HB2 LYS 58 OK 13 100 - 13 - 8293/3.6=2 HB3 LEU 51 - HB2 LYS 58 lone 9 94 - 10 - HG LEU 70 - HB2 LYS 58 poor 8 59 - 13 - QB ALA 47 - HB2 LYS 58 lone 2 59 - 4 - Peak 1766 from cnoeabs.peaks (1.62, 0.35, 29.76 ppm; 4.84 A): 6 out of 13 assignments used, quality = 1.00: * HD2 LYS 58 + HB2 LYS 58 OK 100 100 - 100 - 3.6=100 HB2 LEU 55 + HB2 LYS 58 OK 71 95 - 75 - 1.8/1677=10, 1668=9...(32) HB3 PRO 43 + HB2 LYS 58 OK 53 92 - 58 - 2.3/1795=6, 1230/3.0=5...(29) HB2 ARG 66 + HB2 LYS 58 OK 53 73 - 72 - 2.9/9711=9, 1.8/9709=9...(36) HD3 LYS 31 + HB2 LYS 58 OK 51 100 - 51 - 3.0/1767=5, 1755/3.0=4...(25) HD2 LYS 31 + HB2 LYS 58 OK 51 100 - 51 - 3.0/1767=5, 1755/3.0=4...(25) HB3 LYS 13 - HB2 LYS 58 OK 40 91 - 44 - 265/3.0=5, 1.8/1764=4...(23) HB2 ARG 44 - HB2 LYS 58 OK 36 100 - 36 - 10899/4.8=6, ~9251=3...(19) HG13 ILE 67 - HB2 LYS 58 OK 36 88 - 40 - ~11166=5, 1821/3.6=3...(18) HB ILE 28 - HB2 LYS 58 OK 29 100 - 29 - 755/3.0=4, 3.0/1764=3...(16) HB2 GLN 50 - HB2 LYS 58 OK 26 100 - 26 - ~9563=3, ~9564=3...(13) HB2 LEU 70 - HB2 LYS 58 OK 18 96 - 19 - 1788/3.0=1, 6751/3.7=1, ~2203=1 HB ILE 11 - HB2 LYS 58 OK 15 99 - 15 - ~8053=2, 1788/3.0=1, ~8766=1 Peak 1767 from cnoeabs.peaks (1.36, 0.35, 29.76 ppm; 4.78 A): 1 out of 10 assignments used, quality = 1.00: * HD3 LYS 58 + HB2 LYS 58 OK 100 100 - 100 - 3.6=100 HG3 LYS 31 - HB2 LYS 58 OK 45 99 - 45 - 1789/3.0=6, 1756/3.0=5...(19) HG LEU 83 - HB2 LYS 58 OK 34 99 - 34 - 1789/3.0=4, 1756/3.0=4...(15) QB ALA 64 - HB2 LYS 58 OK 27 97 - 29 - 3.6/8413=3, 1756/3.0=3...(10) HB2 LYS 88 - HB2 LYS 58 OK 26 77 - 34 - 1.8/8150=5, 1789/3.0=3...(12) HG3 LYS 84 - HB2 LYS 58 OK 23 97 - 24 - 1756/3.0=3, 1789/3.0=2...(8) HD3 LYS 84 - HB2 LYS 58 OK 22 99 - 21 - 1756/3.0=2, 1789/3.0=2...(7) HB3 LYS 52 - HB2 LYS 58 OK 17 70 - 24 - ~9562=2, 1789/3.0=2...(9) HG LEU 17 - HB2 LYS 58 OK 10 90 - 12 - 11145/3.7=2, 1756/3.0=2 QB ALA 3 - HB2 LYS 58 lone 3 87 - 3 - Peak 1771 from cnoeabs.peaks (7.01, 1.55, 29.76 ppm; 4.02 A): 1 out of 24 assignments used, quality = 1.00: * H LYS 58 + HB3 LYS 58 OK 100 100 - 100 - 3.7=100 H ALA 57 - HB3 LYS 58 OK 44 73 - 60 - 6729/3.0=11, 4.5/6748=9...(19) H ILE 61 - HB3 LYS 58 OK 38 61 - 62 - 5.0/9548=8, 6801/1.8=8...(20) QD PHE 10 - HB3 LYS 58 OK 24 73 - 33 - 1760/1.8=4, 1782/3.0=4...(13) H LYS 58 - HB2 ARG 66 OK 19 64 - 30 - 9577/4.7=5, 6749/2.9=4...(9) HE21 GLN 81 - HB3 LYS 58 OK 10 96 - 10 - 1760/1.8=2, 1782/3.0=2...(5) H ILE 61 - HB2 ARG 66 poor 10 32 - 30 - 2.9/8368=5, 4.0/8371=4...(10) H LYS 58 - HG13 ILE 77 poor 9 64 - 14 - 6748=2, 3.0/1752=2...(4) H ALA 57 - HB2 ARG 66 poor 8 40 - 19 - 6733/4.7=5, 9538=3...(7) QD PHE 10 - HB3 LYS 84 poor 7 30 - 23 - 8723/1.8=2, 5509/5.0=2...(5) QE PHE 99 - HB3 LYS 58 poor 6 61 - 10 - ~10731=2, 1815/3.6=1, 1782/3.0=1 H LYS 58 - HB3 LYS 84 lone 5 49 - 10 - 6752/3.0=2, 6752/3.8=1 QD PHE 10 - HB2 ARG 66 poor 5 40 - 12 - 5509/3.4=1, ~2058=1, 8721/2.9=1 H ALA 57 - HG13 ILE 77 lone 3 39 - 8 - 9538=1, 6740/3.0=1 QE PHE 99 - HB2 ARG 66 lone 3 32 - 8 - ~10731=2 HE21 GLN 81 - HB2 ARG 66 lone 2 58 - 4 - 10974/3.4=1, ~10975=1 H ILE 61 - HG13 ILE 77 lone 2 32 - 7 - HE21 GLN 81 - HB3 LYS 84 lone 2 44 - 4 - QE PHE 99 - HB3 LYS 84 lone 1 24 - 6 - ~10734=1 QE PHE 99 - HG13 ILE 77 lone 1 32 - 4 - ~9969=1 QD PHE 10 - HG13 ILE 77 lone 1 39 - 3 - H ALA 57 - HB3 LYS 84 lone 1 30 - 3 - 9535/4.0=1 HE21 GLN 81 - HG13 ILE 77 lone 1 58 - 1 - H ILE 61 - HB3 LYS 84 lone 1 24 - 2 - Peak 1772 from cnoeabs.peaks (4.11, 1.55, 29.76 ppm; 4.65 A): 1 out of 20 assignments used, quality = 1.00: * HA LYS 58 + HB3 LYS 58 OK 100 100 - 100 - 3.0=100 HA LYS 58 - HB2 ARG 66 OK 36 64 - 56 - 1753/2.9=6, ~9709=5...(28) HA VAL 6 - HB3 LYS 58 OK 31 99 - 31 - 1761/1.8=6, 1783/3.0=5...(7) HA ASP 53 - HB3 LYS 58 OK 28 100 - 28 - 9447/3.7=6, 1761/1.8=5...(9) HA GLU 110 - HB3 LYS 58 OK 26 92 - 28 - 1761/1.8=5, 1783/3.0=4...(11) HA LYS 58 - HG13 ILE 77 OK 19 64 - 29 - 1752=3, 1754/3.0=3...(15) HB THR 8 - HB3 LYS 58 OK 17 85 - 20 - 8694/3.7=4, 1761/1.8=3...(7) HA GLU 110 - HG13 ILE 77 OK 14 53 - 27 - ~2446=4, ~2462=4...(12) HA ASP 53 - HG13 ILE 77 poor 10 63 - 16 - ~11125=3, ~2462=2...(7) HA LYS 58 - HB3 LYS 84 poor 9 49 - 18 - 1756/3.0=3, 1756/3.8=2...(6) HA ASP 53 - HB2 ARG 66 poor 9 64 - 14 - ~6656=3, 1599/4.7=3...(4) HA ASP 53 - HB3 LYS 84 lone 3 49 - 7 - 1598/4.0=3 HA GLU 110 - HB2 ARG 66 lone 3 54 - 6 - 1599/4.7=2 HA VAL 6 - HB2 ARG 66 lone 3 63 - 4 - HA GLU 110 - HB3 LYS 84 lone 2 41 - 6 - 4.8/2999=1 HA VAL 6 - HG13 ILE 77 lone 2 62 - 4 - HB THR 8 - HB2 ARG 66 lone 2 48 - 4 - HA VAL 6 - HB3 LYS 84 lone 2 48 - 4 - HB THR 8 - HB3 LYS 84 lone 1 36 - 3 - HB THR 8 - HG13 ILE 77 lone 1 48 - 2 - Peak 1773 from cnoeabs.peaks (0.35, 1.55, 29.76 ppm; 3.50 A): 3 out of 12 assignments used, quality = 1.00: * HB2 LYS 58 + HB3 LYS 58 OK 100 100 - 100 - 1.8=100 QG2 ILE 61 + HB3 LYS 58 OK 82 98 - 84 - 3.3/9548=9, 1784/3.0=9...(38) QD2 LEU 55 + HB3 LYS 58 OK 49 92 - 53 - 1784/3.0=6, 1751/3.0=5...(21) QD2 LEU 55 - HB2 ARG 66 OK 43 54 - 81 - 9496/3.0=9, ~9708=7...(50) QG2 ILE 61 - HB2 ARG 66 OK 41 60 - 69 - 9624/3.0=14, 8384/3.9=12...(24) HB2 LYS 58 - HB2 ARG 66 OK 32 64 - 50 - 9711/2.9=4, 9709/1.8=4...(27) HB2 LYS 58 - HG13 ILE 77 OK 15 64 - 24 - 1763=2, ~2457=2...(10) QD2 LEU 55 - HG13 ILE 77 OK 10 53 - 19 - ~8513=3, ~8512=2...(6) HB2 LYS 58 - HB3 LYS 84 poor 6 49 - 11 - 1767/3.0=1, 1767/3.8=1 QG2 ILE 61 - HG13 ILE 77 lone 5 59 - 9 - 8371=1 QG2 ILE 61 - HB3 LYS 84 lone 1 45 - 3 - QD2 LEU 55 - HB3 LYS 84 lone 1 41 - 3 - Peak 1774 from cnoeabs.peaks (1.55, 1.55, 29.76 ppm; diagonal): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 58 + HB3 LYS 58 OK 100 100 - 100 HG13 ILE 77 + HG13 ILE 77 OK 53 53 - 100 HB2 ARG 66 - HB2 ARG 66 OK 35 35 - 100 HB3 LYS 84 - HB3 LYS 84 OK 27 27 - 100 Peak 1775 from cnoeabs.peaks (1.28, 1.55, 29.76 ppm; 3.85 A): 5 out of 36 assignments used, quality = 1.00: * HG2 LYS 58 + HB3 LYS 58 OK 100 100 - 100 - 3.0=100 HB ILE 61 + HB3 LYS 58 OK 88 99 - 89 - 1910/1.8=15, 3.2/9548=11...(37) HG2 ARG 66 + HB2 ARG 66 OK 62 62 - 100 - 2.9=100 HG2 ARG 66 + HB3 LYS 58 OK 58 99 - 59 - 9711/1.8=8, ~9713=5...(28) HB ILE 61 + HB2 ARG 66 OK 47 63 - 75 - ~9624=10, ~8370=8...(33) HG2 LYS 58 - HB2 ARG 66 OK 37 64 - 57 - 2047/1.8=4, 2065/2.9=4...(30) HB2 LYS 13 - HB3 LYS 58 OK 27 82 - 32 - 1764/1.8=3, 1819/3.6=2...(14) HB3 LYS 98 - HB2 ARG 66 OK 24 44 - 55 - 10154/3.0=5, ~10152=5...(30) HG12 ILE 28 - HB3 LYS 58 OK 22 99 - 23 - 1764/1.8=2, 769/3.6=2...(11) HG12 ILE 67 - HB3 LYS 58 OK 21 71 - 30 - ~11166=3, 1819/3.6=3...(15) HB2 LYS 13 - HB2 ARG 66 OK 20 46 - 43 - ~265=3, 2047/1.8=3...(24) HG12 ILE 28 - HB2 ARG 66 OK 19 61 - 31 - 767/4.7=3, 2047/1.8=2...(15) HG2 LYS 58 - HG13 ILE 77 OK 17 64 - 26 - 1785=2, 1787/3.0=2...(12) HD2 LYS 52 - HB2 ARG 66 OK 16 34 - 49 - ~9421=4, 9422/3.0=4...(30) HG12 ILE 67 - HB2 ARG 66 OK 16 39 - 41 - 2116/4.7=6, ~11166=4...(23) HG2 ARG 66 - HG13 ILE 77 OK 12 61 - 20 - ~8509=3, ~8513=2...(8) HD2 LYS 52 - HG13 ILE 77 OK 11 33 - 32 - ~10789=4, ~9977=4...(14) HD2 LYS 52 - HB3 LYS 58 poor 9 63 - 15 - ~10442=1, 1819/3.6=1, 1764/1.8=1 HB3 LYS 98 - HB3 LYS 58 poor 9 79 - 11 - 1764/1.8=1 HG2 LYS 58 - HB3 LYS 84 poor 7 49 - 14 - 1789/3.0=2, 1789/3.8=1 HB ILE 61 - HG13 ILE 77 poor 6 62 - 10 - 3.2/9548=1, ~9976=1 HD2 LYS 52 - HB3 LYS 84 poor 6 25 - 23 - 1559/5.0=1, 1553/3.0=1...(5) HB3 LYS 98 - HB3 LYS 84 poor 5 33 - 16 - 2707/3.0=2, ~2697=2...(5) HB3 LYS 98 - HG13 ILE 77 lone 4 43 - 9 - ~9978=1, 2711/1.8=1, ~2701=1 QB ALA 93 - HB2 ARG 66 lone 4 41 - 10 - ~2582=2 HB2 LYS 13 - HG13 ILE 77 lone 3 45 - 6 - HG12 ILE 67 - HG13 ILE 77 lone 3 38 - 7 - HG12 ILE 28 - HG13 ILE 77 lone 3 60 - 4 - QB ALA 93 - HB3 LYS 58 lone 2 75 - 3 - HG2 ARG 66 - HB3 LYS 84 lone 2 47 - 3 - HB ILE 61 - HB3 LYS 84 lone 1 48 - 2 - HG12 ILE 67 - HB3 LYS 84 lone 1 29 - 4 - HB2 LYS 13 - HB3 LYS 84 lone 1 35 - 3 - 4.0/6114=1 HG12 ILE 28 - HB3 LYS 84 lone 1 46 - 2 - QB ALA 93 - HB3 LYS 84 lone 1 31 - 3 - QB ALA 93 - HG13 ILE 77 lone 0 41 - 1 - Peak 1776 from cnoeabs.peaks (1.47, 1.55, 29.76 ppm; 4.29 A): 5 out of 48 assignments used, quality = 1.00: * HG3 LYS 58 + HB3 LYS 58 OK 100 100 - 100 - 3.0=100 HB2 LEU 36 + HB3 LYS 58 OK 66 99 - 67 - ~8250=7, ~8248=7...(28) HB ILE 77 + HG13 ILE 77 OK 63 63 - 100 - 3.0=100 QB ALA 57 + HB3 LYS 58 OK 58 85 - 68 - 1748/3.7=15, 9543/3.0=12...(19) HG2 PRO 43 + HB3 LYS 58 OK 51 97 - 53 - 1795/1.8=6, 1787/3.0=5...(27) HB2 LEU 36 - HB2 ARG 66 OK 44 63 - 71 - 1032/3.9=7, 1029=5...(42) HD2 LYS 13 - HB3 LYS 58 OK 41 98 - 42 - 1787/3.0=4, 1820/3.6=3...(24) HD3 LYS 13 - HB3 LYS 58 OK 41 98 - 42 - 1787/3.0=4, 1820/3.6=3...(24) HG3 LYS 58 - HB2 ARG 66 OK 40 64 - 62 - 10442/2.9=5, 1797/2.9=5...(31) HG2 PRO 43 - HG13 ILE 77 OK 35 58 - 60 - ~2452=6, 2464/2.1=6...(23) HB ILE 77 - HB3 LYS 58 OK 34 100 - 34 - 2435=4, 1765/1.8=3...(14) HB2 LEU 109 - HG13 ILE 77 OK 30 60 - 50 - 2464/2.1=5, 2448/1.8=4...(23) HB2 LEU 109 - HB3 LYS 58 OK 28 99 - 28 - 1765/1.8=2, 1787/3.0=2...(15) HB3 LEU 51 - HB2 ARG 66 OK 27 56 - 49 - 1459/3.0=6, ~2044=5...(22) HB2 LEU 36 - HG13 ILE 77 OK 25 62 - 40 - ~8513=4, 2464/2.1=4...(19) HD3 LYS 13 - HB2 ARG 66 OK 21 60 - 35 - 309/2.9=3, ~320=2...(21) HD2 LYS 13 - HB2 ARG 66 OK 21 60 - 35 - 309/2.9=3, ~320=2...(21) HG3 LYS 58 - HG13 ILE 77 OK 20 64 - 32 - 2448/1.8=3, 2464/2.1=3...(18) HG LEU 70 - HB2 ARG 66 OK 20 31 - 65 - ~9708=9, ~8421=8...(24) HB3 LEU 51 - HG13 ILE 77 OK 19 55 - 35 - 1463/1.8=4, 2464/2.1=3...(18) HB ILE 77 - HB2 ARG 66 OK 18 64 - 28 - 2435=3, 2.1/2443=3...(10) HB2 LEU 109 - HB3 LYS 84 OK 16 46 - 34 - 3009/1.8=4, ~3017=3...(14) QB ALA 45 - HB3 LYS 58 OK 12 100 - 12 - 8293/3.6=2, 2.9/6545=1 QB ALA 47 - HG13 ILE 77 OK 11 31 - 36 - 8304/2.1=14, 10904/1.8=8...(9) QB ALA 57 - HB2 ARG 66 OK 10 48 - 21 - 9534/4.7=5, 9543/2.9=3...(6) HB3 LEU 51 - HB3 LYS 58 lone 8 94 - 9 - HG3 LYS 58 - HB3 LYS 84 poor 8 49 - 16 - 1800/3.0=2, ~1789=1...(4) HD2 LYS 13 - HG13 ILE 77 poor 7 60 - 12 - 2448/1.8=1, 2464/2.1=1 HD3 LYS 13 - HG13 ILE 77 poor 7 60 - 12 - 2448/1.8=1, 2464/2.1=1 HG LEU 70 - HB3 LYS 58 poor 7 59 - 12 - HB3 LEU 51 - HB3 LYS 84 poor 7 42 - 16 - ~10424=2, 1464/1.8=2...(4) QB ALA 45 - HB2 ARG 66 lone 6 64 - 9 - 8301/3.9=3, 1321/4.7=2 HG2 PRO 43 - HB2 ARG 66 lone 6 59 - 10 - QB ALA 57 - HG13 ILE 77 poor 6 48 - 12 - 4.4/1752=1, 2.9/9538=1 QB ALA 45 - HG13 ILE 77 lone 4 63 - 6 - HB2 LEU 109 - HB2 ARG 66 lone 4 61 - 6 - HG LEU 70 - HG13 ILE 77 poor 3 31 - 11 - 2464/2.1=1 HB ILE 77 - HB3 LYS 84 lone 3 49 - 6 - ~9978=2, 3.2/10788=1 QB ALA 47 - HB3 LYS 58 lone 3 59 - 5 - QB ALA 47 - HB2 ARG 66 lone 3 31 - 9 - ~2043=1, 1343/3.9=1 HG2 PRO 43 - HB3 LYS 84 lone 2 45 - 5 - ~11179=1 HB2 LEU 36 - HB3 LYS 84 lone 2 48 - 4 - QB ALA 57 - HB3 LYS 84 lone 2 36 - 5 - 9532/4.0=2 QB ALA 45 - HB3 LYS 84 lone 2 49 - 3 - HD3 LYS 13 - HB3 LYS 84 lone 2 46 - 4 - 5.8/6114=1 HD2 LYS 13 - HB3 LYS 84 lone 2 46 - 4 - 5.8/6114=1 QB ALA 47 - HB3 LYS 84 lone 2 23 - 7 - 9284/4.7=2, 5.0/9314=1 HG LEU 70 - HB3 LYS 84 lone 1 23 - 5 - 2.1/10484=1 Peak 1777 from cnoeabs.peaks (1.62, 1.55, 29.76 ppm; 3.48 A): 2 out of 51 assignments used, quality = 0.97: * HD2 LYS 58 + HB3 LYS 58 OK 95 100 - 95 - 3.6=88, ~1817=9...(21) HB2 LEU 55 + HB2 ARG 66 OK 43 57 - 76 - ~9708=6, ~9710=5...(55) HB2 LEU 55 - HB3 LYS 58 OK 42 95 - 44 - 1668/1.8=6, ~1677=4...(20) HB3 PRO 43 - HB3 LYS 58 OK 31 92 - 34 - ~1795=2, 1230/3.0=2...(24) HB2 ARG 66 - HB3 LYS 58 OK 30 73 - 41 - ~9709=4, ~9711=3...(23) HD2 LYS 31 - HB3 LYS 58 OK 28 100 - 28 - 1806/1.8=2, 1821/3.6=2...(18) HD3 LYS 31 - HB3 LYS 58 OK 28 100 - 28 - 1806/1.8=2, 1821/3.6=2...(18) HB2 LEU 70 - HB2 ARG 66 OK 25 58 - 43 - ~9708=5, ~10485=4...(23) HB3 PRO 43 - HG13 ILE 77 OK 23 53 - 43 - 1228/2.1=5, ~2452=5...(22) HB2 ARG 44 - HB3 LYS 58 OK 22 100 - 22 - 1265=3, 10899/4.8=3...(11) HD2 LYS 58 - HB2 ARG 66 OK 22 64 - 34 - ~10441=2, ~1819=2...(20) HB3 LYS 13 - HB3 LYS 58 OK 20 91 - 22 - 265/3.0=3, 270/3.0=2...(11) HG13 ILE 67 - HB3 LYS 58 OK 19 88 - 22 - ~11166=2, 1821/3.6=2...(11) HB3 LYS 13 - HB2 ARG 66 OK 18 53 - 34 - 265/2.9=4, 268/2.9=2...(14) HB ILE 28 - HB2 ARG 66 OK 16 64 - 25 - 755/2.9=3, 751/4.7=2...(7) HB ILE 28 - HB3 LYS 58 OK 16 100 - 16 - 755/3.0=3, 1821/3.6=1 HG13 ILE 67 - HB2 ARG 66 OK 15 51 - 31 - ~11166=3, 2124/4.7=3...(17) HB2 GLN 50 - HB3 LYS 58 OK 13 100 - 13 - ~9563=1, 1788/3.0=1...(6) HB2 LEU 55 - HG13 ILE 77 OK 12 56 - 21 - ~8512=3, ~9976=2...(7) HB2 LEU 70 - HB3 LYS 58 lone 8 96 - 9 - HB ILE 11 - HB3 LYS 58 lone 8 99 - 8 - HD2 LYS 58 - HG13 ILE 77 poor 8 64 - 12 - 3.0/1785=1, 3.6/1763=1 HB ILE 11 - HG13 ILE 77 poor 7 61 - 12 - ~8936=2, ~8546=1...(4) HB2 LEU 70 - HG13 ILE 77 lone 5 58 - 9 - ~8466=2, 9835/9345=1, ~10789=1 HB2 ARG 66 - HG13 ILE 77 poor 5 39 - 13 - ~8513=2, ~8509=2...(4) HB2 ARG 44 - HB2 ARG 66 lone 5 64 - 8 - 1265=1 HD2 LYS 31 - HB2 ARG 66 lone 5 64 - 8 - HD3 LYS 31 - HB2 ARG 66 lone 5 64 - 8 - HB ILE 11 - HB3 LYS 84 lone 5 47 - 10 - 156/1.8=1, 4.4/6105=1 HB ILE 11 - HB2 ARG 66 lone 4 62 - 6 - HB2 ARG 44 - HG13 ILE 77 lone 4 64 - 6 - HD2 LYS 58 - HB3 LYS 84 lone 3 49 - 7 - HB2 GLN 50 - HB2 ARG 66 lone 3 64 - 5 - HB2 ARG 44 - HB3 LYS 84 lone 3 49 - 5 - 1268/4.7=2 HB ILE 28 - HG13 ILE 77 lone 2 64 - 4 - HB3 PRO 43 - HB2 ARG 66 lone 2 54 - 4 - HG13 ILE 67 - HG13 ILE 77 lone 2 50 - 4 - HB3 LYS 13 - HG13 ILE 77 lone 2 52 - 4 - HB2 LEU 70 - HB3 LYS 84 lone 2 44 - 4 - HB3 PRO 43 - HB3 LYS 84 lone 1 41 - 3 - HD3 LYS 31 - HG13 ILE 77 lone 1 63 - 2 - HD2 LYS 31 - HG13 ILE 77 lone 1 63 - 2 - HG13 ILE 67 - HB3 LYS 84 lone 1 38 - 3 - HB2 LEU 55 - HB3 LYS 84 lone 1 43 - 3 - HB ILE 28 - HB3 LYS 84 lone 1 49 - 2 - HB3 LYS 13 - HB3 LYS 84 lone 1 40 - 2 - 4.0/6114=1 HD3 LYS 31 - HB3 LYS 84 lone 1 49 - 2 - HD2 LYS 31 - HB3 LYS 84 lone 1 49 - 2 - HB2 GLN 50 - HG13 ILE 77 lone 1 63 - 1 - HB2 GLN 50 - HB3 LYS 84 lone 1 49 - 1 - HB2 ARG 66 - HB3 LYS 84 lone 0 30 - 2 - Peak 1778 from cnoeabs.peaks (1.36, 1.55, 29.76 ppm; 4.66 A): 2 out of 40 assignments used, quality = 1.00: * HD3 LYS 58 + HB3 LYS 58 OK 100 100 - 100 - 3.6=100 HD3 LYS 84 + HB3 LYS 84 OK 47 47 - 100 - 3.8=100 HG3 LYS 84 - HB3 LYS 84 OK 45 45 - 100 - 3.0=100 HG3 LYS 31 - HB3 LYS 58 OK 44 99 - 45 - 1789/3.0=6, 1767/1.8=6...(19) HD3 LYS 58 - HB2 ARG 66 OK 39 64 - 61 - 10441/2.9=6, 1819/2.9=6...(31) HG LEU 83 - HB3 LYS 58 OK 36 99 - 36 - 1767/1.8=4, 1789/3.0=4...(16) HG LEU 83 - HG13 ILE 77 OK 33 61 - 54 - ~2452=6, 2549/2.1=6...(19) HG LEU 83 - HB3 LYS 84 OK 30 47 - 65 - 10592/4.0=9, 3212/3.0=7...(27) QB ALA 64 - HB2 ARG 66 OK 28 59 - 48 - 9694/3.9=16, 9693/4.7=11...(9) QB ALA 64 - HB3 LYS 58 OK 25 97 - 26 - 1767/1.8=3, 1756/3.0=3...(9) HG3 LYS 84 - HB3 LYS 58 OK 24 97 - 24 - 1767/1.8=3, 1756/3.0=3...(7) HB2 LYS 88 - HB2 ARG 66 OK 23 42 - 55 - 3407/2.9=4, 3405/1.8=4...(31) HB3 LYS 52 - HB2 ARG 66 OK 22 37 - 60 - 1516/3.0=7, 9725/3.9=6...(30) HD3 LYS 84 - HB3 LYS 58 OK 21 99 - 21 - 1767/1.8=3, 1756/3.0=2...(8) HB2 LYS 88 - HB3 LYS 58 OK 21 77 - 27 - ~8150=4, 1767/1.8=3...(8) HB2 LYS 88 - HB3 LYS 84 OK 19 32 - 62 - 3406/3.0=6, 3210/3.0=5...(29) HB3 LYS 52 - HG13 ILE 77 OK 18 37 - 49 - ~8508=9, ~2466=7...(17) HD3 LYS 58 - HG13 ILE 77 OK 16 64 - 25 - 3.6/1763=2, 3.0/1785=2...(11) HB3 LYS 52 - HB3 LYS 58 OK 15 70 - 22 - ~9562=2, 1767/1.8=2...(8) HG LEU 17 - HB3 LYS 84 OK 14 39 - 37 - ~486=3, ~10213=3...(22) HB2 LYS 88 - HG13 ILE 77 OK 13 42 - 31 - 10072/2.1=6, ~10075=5...(7) HG LEU 17 - HB3 LYS 58 poor 10 90 - 11 - 11145/3.7=2, 1756/3.0=1...(4) HD3 LYS 58 - HB3 LYS 84 poor 8 49 - 16 - 7448/4.0=1, ~1789=1 HG LEU 83 - HB2 ARG 66 poor 7 62 - 12 - ~10565=2, ~11175=2 HG3 LYS 31 - HB2 ARG 66 poor 7 62 - 11 - 9725/3.9=1 HB3 LYS 52 - HB3 LYS 84 poor 7 28 - 23 - 3210/3.0=2, ~1508=2...(13) QB ALA 64 - HB3 LYS 84 lone 4 45 - 9 - HD3 LYS 84 - HB2 ARG 66 lone 4 62 - 6 - HD3 LYS 84 - HG13 ILE 77 lone 3 61 - 5 - ~8509=2 QB ALA 64 - HG13 ILE 77 lone 3 58 - 5 - HG3 LYS 31 - HG13 ILE 77 lone 3 61 - 5 - HG LEU 17 - HB2 ARG 66 lone 3 52 - 5 - HG3 LYS 84 - HB2 ARG 66 lone 3 59 - 5 - HG3 LYS 31 - HB3 LYS 84 lone 3 47 - 6 - HG3 LYS 84 - HG13 ILE 77 lone 3 58 - 4 - QB ALA 3 - HB3 LYS 58 lone 2 87 - 3 - HG LEU 17 - HG13 ILE 77 lone 2 51 - 3 - QB ALA 3 - HB2 ARG 66 lone 1 50 - 1 - QB ALA 3 - HB3 LYS 84 lone 1 37 - 2 - QB ALA 3 - HG13 ILE 77 lone 1 49 - 1 - Peak 1782 from cnoeabs.peaks (7.01, 1.28, 23.86 ppm; 3.74 A): 3 out of 6 assignments used, quality = 0.95: * H LYS 58 + HG2 LYS 58 OK 86 100 - 86 - 5.0=42, 6747/3.0=14...(22) H ALA 57 + HG2 LYS 58 OK 40 73 - 55 - 2.9/9543=11, 6729/4.0=8...(16) H ILE 61 + HG2 LYS 58 OK 37 61 - 60 - 5.0/9549=10, 4.0/1784=8...(20) QD PHE 10 - HG2 LYS 58 OK 22 73 - 30 - 1793/1.8=3, 1815/3.0=3...(15) HE21 GLN 81 - HG2 LYS 58 lone 9 96 - 9 - 1815/3.0=1, 1793/1.8=1 QE PHE 99 - HG2 LYS 58 poor 7 61 - 11 - 2.2/10731=3, 1815/3.0=1 Peak 1783 from cnoeabs.peaks (4.11, 1.28, 23.86 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 58 + HG2 LYS 58 OK 100 100 - 100 - 4.0=100 HA VAL 6 - HG2 LYS 58 OK 26 99 - 26 - 8667/3.9=5, 1794/1.8=5...(9) HA ASP 53 - HG2 LYS 58 OK 21 100 - 21 - 1794/1.8=4, 1761/3.0=3...(6) HA GLU 110 - HG2 LYS 58 OK 20 92 - 21 - 1794/1.8=4, 1761/3.0=3...(7) HB THR 8 - HG2 LYS 58 OK 14 85 - 16 - 1816/3.0=3, 1794/1.8=2...(7) Peak 1784 from cnoeabs.peaks (0.35, 1.28, 23.86 ppm; 3.73 A): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + HG2 LYS 58 OK 100 100 - 100 - 3.0=100 QG2 ILE 61 + HG2 LYS 58 OK 88 98 - 90 - 3.3/9549=15, 1917=12...(44) QD2 LEU 55 + HG2 LYS 58 OK 58 92 - 64 - 1817/3.0=7, 1795/1.8=7...(27) Peak 1785 from cnoeabs.peaks (1.55, 1.28, 23.86 ppm; 3.57 A): 2 out of 15 assignments used, quality = 1.00: * HB3 LYS 58 + HG2 LYS 58 OK 100 100 - 100 - 3.0=100 HG LEU 36 + HG2 LYS 58 OK 66 98 - 67 - ~10873=8, 9167/3.9=7...(28) HB2 ARG 66 - HG2 LYS 58 OK 34 65 - 52 - 1.8/2047=3, 2.9/2065=3...(26) HG3 ARG 44 - HG2 LYS 58 OK 31 94 - 33 - 10903/3.9=3, 1289/3.0=2...(14) HG2 ARG 44 - HG2 LYS 58 OK 30 92 - 33 - 10903/3.9=3, 1289/3.0=2...(15) HB3 LEU 83 - HG2 LYS 58 OK 30 100 - 30 - 3.0/9563=3, 3.0/1789=3...(13) QB ALA 62 - HG2 LYS 58 OK 30 88 - 34 - 8393/3.0=6, 8392/3.0=6...(12) HD2 LYS 88 - HG2 LYS 58 OK 25 73 - 34 - 3.0/1790=6, 3.0/1790=5...(13) HD3 LYS 88 - HG2 LYS 58 OK 25 73 - 34 - 3.0/1790=6, 3.0/1790=5...(13) HB3 LEU 109 - HG2 LYS 58 OK 24 100 - 24 - 3013/1.8=3, 1.8/1787=2...(5) HG13 ILE 77 - HG2 LYS 58 OK 20 92 - 22 - 3.0/1787=2, 1763/3.0=1...(9) HG LEU 109 - HG2 LYS 58 OK 19 94 - 20 - 3.0/1787=2, 3021/1.8=1...(6) HB3 LYS 84 - HG2 LYS 58 poor 8 68 - 12 - 3.0/1789=2, 3.8/1789=1 HG LEU 12 - HG2 LYS 58 lone 4 85 - 5 - QB ALA 73 - HG2 LYS 58 lone 2 81 - 3 - Peak 1786 from cnoeabs.peaks (1.28, 1.28, 23.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 58 + HG2 LYS 58 OK 100 100 - 100 Peak 1787 from cnoeabs.peaks (1.47, 1.28, 23.86 ppm; 2.85 A): 1 out of 12 assignments used, quality = 1.00: * HG3 LYS 58 + HG2 LYS 58 OK 100 100 - 100 - 1.8=100 HB2 LEU 36 - HG2 LYS 58 OK 40 99 - 41 - 1820/3.0=4, ~10873=3...(22) HG2 PRO 43 - HG2 LYS 58 OK 34 97 - 35 - 1797=4, 1800/3.0=2...(18) QB ALA 57 - HG2 LYS 58 OK 32 85 - 38 - 9543=10, 3.7/1782=6...(12) HD2 LYS 13 - HG2 LYS 58 OK 26 98 - 26 - 1820/3.0=2, 298=2...(11) HD3 LYS 13 - HG2 LYS 58 OK 26 98 - 26 - 1820/3.0=2, 298=2...(11) HB ILE 77 - HG2 LYS 58 OK 14 100 - 14 - 2435/3.0=1, ~2457=1 HB2 LEU 109 - HG2 LYS 58 OK 14 99 - 14 - ~3013=1, 1.8/1785=1 QB ALA 45 - HG2 LYS 58 lone 7 100 - 7 - 8293/3.0=1 HG LEU 70 - HG2 LYS 58 lone 4 59 - 7 - HB3 LEU 51 - HG2 LYS 58 lone 4 94 - 4 - QB ALA 47 - HG2 LYS 58 lone 1 59 - 2 - Peak 1788 from cnoeabs.peaks (1.62, 1.28, 23.86 ppm; 3.57 A): 2 out of 13 assignments used, quality = 1.00: * HD2 LYS 58 + HG2 LYS 58 OK 100 100 - 100 - 3.0=100 HB2 LEU 55 + HG2 LYS 58 OK 54 95 - 58 - 3.0/9563=6, 3.1/1784=6...(28) HB3 PRO 43 - HG2 LYS 58 OK 41 92 - 45 - 2.3/1787=4, ~1246=3...(26) HD3 LYS 31 - HG2 LYS 58 OK 39 100 - 40 - 3.0/1789=4, 1821/3.0=3...(20) HD2 LYS 31 - HG2 LYS 58 OK 39 100 - 40 - 3.0/1789=4, 1821/3.0=3...(20) HG13 ILE 67 - HG2 LYS 58 OK 37 88 - 42 - 2.1/11166=6, 1821/3.0=3...(22) HB2 ARG 66 - HG2 LYS 58 OK 37 73 - 50 - 1.8/2047=3, 2.9/2065=3...(26) HB3 LYS 13 - HG2 LYS 58 OK 34 91 - 38 - 265=4, 269/1.8=3...(19) HB ILE 28 - HG2 LYS 58 OK 30 100 - 30 - 755=5, 3.0/779=2...(11) HB2 ARG 44 - HG2 LYS 58 OK 30 100 - 30 - 10899/3.9=4, ~9251=2...(12) HB2 GLN 50 - HG2 LYS 58 OK 25 100 - 25 - 3.0/9563=3, ~9564=2...(12) HB ILE 11 - HG2 LYS 58 OK 14 99 - 14 - 2.1/8053=2, 2.9/8766=1 HB2 LEU 70 - HG2 LYS 58 OK 14 96 - 14 - 3.1/8470=1 Peak 1789 from cnoeabs.peaks (1.36, 1.28, 23.86 ppm; 3.10 A): 1 out of 10 assignments used, quality = 1.00: * HD3 LYS 58 + HG2 LYS 58 OK 100 100 - 100 - 3.0=100 HG3 LYS 31 - HG2 LYS 58 OK 28 99 - 29 - 1800/1.8=3, 874/3.0=2...(10) HG LEU 83 - HG2 LYS 58 OK 19 99 - 19 - 1800/1.8=2, 3.7/9563=2...(7) HB2 LYS 88 - HG2 LYS 58 OK 15 77 - 19 - 4.8/1790=2, 4.8/1790=2...(6) QB ALA 64 - HG2 LYS 58 OK 13 97 - 14 - 1800/1.8=1, 8409/3.0=1...(4) HG3 LYS 84 - HG2 LYS 58 poor 10 97 - 10 - 1800/1.8=1 HB3 LYS 52 - HG2 LYS 58 poor 10 70 - 14 - 1800/1.8=1 HD3 LYS 84 - HG2 LYS 58 lone 9 99 - 9 - 1800/1.8=1 HG LEU 17 - HG2 LYS 58 lone 5 90 - 5 - QB ALA 3 - HG2 LYS 58 lone 1 87 - 1 - Peak 1790 from cnoeabs.peaks (2.86, 1.28, 23.86 ppm; 3.90 A): 3 out of 7 assignments used, quality = 1.00: * HE2 LYS 58 + HG2 LYS 58 OK 99 100 - 99 - 3.9=98, 1.8/1841=11...(18) HE2 LYS 88 + HG2 LYS 58 OK 47 96 - 50 - 1823/3.0=7, 1801/1.8=6...(20) HE3 LYS 88 + HG2 LYS 58 OK 45 92 - 49 - 1823/3.0=7, 1801/1.8=6...(20) HB2 ASN 78 - HG2 LYS 58 lone 8 92 - 9 - 1823/3.0=2, 1801/1.8=1 HB3 ASN 78 - HG2 LYS 58 lone 4 59 - 7 - HB2 ASN 85 - HG2 LYS 58 lone 1 65 - 2 - HB3 ASN 108 - HG2 LYS 58 lone 1 65 - 2 - Peak 1791 from cnoeabs.peaks (3.00, 1.28, 23.86 ppm; 4.26 A): 1 out of 9 assignments used, quality = 1.00: * HE3 LYS 58 + HG2 LYS 58 OK 100 100 - 100 - 3.9=100 HD3 ARG 44 - HG2 LYS 58 OK 22 70 - 32 - 1824/3.0=3, 1802/1.8=3...(15) HD2 ARG 44 - HG2 LYS 58 OK 21 68 - 31 - 1824/3.0=3, 3.0/1785=3...(15) HB3 PHE 41 - HG2 LYS 58 OK 17 87 - 19 - 1824/3.0=3, 1835/3.9=2...(8) HB2 PHE 99 - HG2 LYS 58 OK 14 95 - 15 - 2.7/10731=3, 1824/3.0=2...(5) HB3 ASN 68 - HG2 LYS 58 OK 14 100 - 14 - 1824/3.0=3, ~1824=2...(6) HB2 ASN 68 - HG2 LYS 58 OK 14 100 - 14 - 1824/3.0=3, ~1824=2...(6) HB2 TRP 60 - HG2 LYS 58 OK 13 61 - 21 - 4.3/6800=8, 5.3/9597=6...(4) HB3 HIS 7 - HG2 LYS 58 lone 1 59 - 2 - Peak 1793 from cnoeabs.peaks (7.01, 1.47, 23.86 ppm; 4.06 A): 2 out of 12 assignments used, quality = 0.95: * H LYS 58 + HG3 LYS 58 OK 91 100 - 91 - 5.0=53, 1782/1.8=18...(21) H ALA 57 + HG3 LYS 58 OK 45 73 - 61 - 6729/4.0=9, 1782/1.8=8...(19) H ILE 61 - HG3 LYS 58 OK 34 61 - 56 - 5.0/9550=9, 6800/1.8=8...(17) H LYS 58 - HG2 PRO 43 OK 28 90 - 31 - 3.0/1794=4, 9560/2.3=4...(12) QD PHE 10 - HG3 LYS 58 OK 25 73 - 35 - 1782/1.8=5, 1815/3.0=3...(15) H ALA 57 - HG2 PRO 43 OK 12 61 - 21 - 6734/2.3=2, 6735/1.8=2...(8) HE21 GLN 81 - HG3 LYS 58 OK 11 96 - 11 - 1782/1.8=2, 1815/3.0=2...(5) QE PHE 99 - HG3 LYS 58 poor 7 61 - 12 - ~10731=3, 1782/1.8=1, 1815/3.0=1 H ILE 61 - HG2 PRO 43 lone 5 50 - 9 - 5.0/9550=2, 6799/2.3=1 QE PHE 99 - HG2 PRO 43 lone 3 50 - 5 - ~10704=1 HE21 GLN 81 - HG2 PRO 43 lone 2 84 - 3 - QD PHE 10 - HG2 PRO 43 lone 2 61 - 3 - Peak 1794 from cnoeabs.peaks (4.11, 1.47, 23.86 ppm; 4.07 A): 1 out of 10 assignments used, quality = 1.00: * HA LYS 58 + HG3 LYS 58 OK 100 100 - 100 - 4.0=100 HA LYS 58 - HG2 PRO 43 OK 31 90 - 34 - 1754=4, 3.0/1795=4...(15) HA VAL 6 - HG3 LYS 58 OK 26 99 - 26 - 1783/1.8=5, 8667/3.9=4...(7) HA GLU 110 - HG3 LYS 58 OK 21 92 - 23 - 1783/1.8=4, 1761/3.0=3...(8) HA ASP 53 - HG3 LYS 58 OK 21 100 - 21 - 1783/1.8=4, 1816/3.0=3...(7) HB THR 8 - HG3 LYS 58 OK 13 85 - 15 - 1783/1.8=3, 1816/3.0=3...(7) HA GLU 110 - HG2 PRO 43 lone 6 79 - 7 - HA ASP 53 - HG2 PRO 43 lone 3 90 - 3 - HA VAL 6 - HG2 PRO 43 lone 2 89 - 3 - HB THR 8 - HG2 PRO 43 lone 1 72 - 2 - Peak 1795 from cnoeabs.peaks (0.35, 1.47, 23.86 ppm; 3.88 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LYS 58 + HG3 LYS 58 OK 100 100 - 100 - 3.0=100 QG2 ILE 61 + HG3 LYS 58 OK 88 98 - 90 - 1784/1.8=14, 3.3/9550=12...(44) QD2 LEU 55 + HG3 LYS 58 OK 61 92 - 66 - 1784/1.8=9, 1817/3.0=7...(30) HB2 LYS 58 - HG2 PRO 43 OK 42 90 - 47 - 3.0/1787=4, 1765=4...(26) QG2 ILE 61 - HG2 PRO 43 OK 12 86 - 14 - 3.3/9550=3, 1916/2.3=2, ~1908=1 QD2 LEU 55 - HG2 PRO 43 lone 7 79 - 9 - Peak 1796 from cnoeabs.peaks (1.55, 1.47, 23.86 ppm; 3.43 A): 2 out of 30 assignments used, quality = 1.00: * HB3 LYS 58 + HG3 LYS 58 OK 100 100 - 100 - 3.0=100 HG LEU 36 + HG3 LYS 58 OK 66 98 - 67 - ~10873=7, 2.1/1059=7...(28) HG13 ILE 77 - HG2 PRO 43 OK 37 79 - 47 - 2.1/2464=5, 2460/2.3=5...(22) HB3 LYS 58 - HG2 PRO 43 OK 36 90 - 40 - 1.8/1795=4, 3.0/1787=4...(22) HG3 ARG 44 - HG3 LYS 58 OK 31 94 - 33 - 4.0/9251=3, 10903/3.9=2...(16) HG2 ARG 44 - HG3 LYS 58 OK 31 92 - 33 - 4.0/9251=3, 10903/3.9=2...(16) HB2 ARG 66 - HG3 LYS 58 OK 30 65 - 46 - 2.9/1797=3, 2.9/10442=3...(22) HB3 LEU 83 - HG3 LYS 58 OK 29 100 - 29 - 10544/3.0=3, 1785/1.8=2...(11) HB3 LEU 109 - HG3 LYS 58 OK 27 100 - 26 - 3013=3, 1785/1.8=2...(11) HG3 ARG 44 - HG2 PRO 43 OK 27 81 - 33 - 4.0/9251=6, 6535/4.8=4...(17) HG2 ARG 44 - HG2 PRO 43 OK 26 79 - 33 - 4.0/9251=6, 6535/4.8=4...(17) QB ALA 62 - HG3 LYS 58 OK 26 88 - 29 - 8393/3.0=6, 8392/3.0=6...(11) HD3 LYS 88 - HG3 LYS 58 OK 23 73 - 31 - 3.0/1801=4, 3.0/1801=4...(13) HD2 LYS 88 - HG3 LYS 58 OK 23 73 - 31 - 3.0/1801=4, 3.0/1801=4...(13) HG LEU 109 - HG3 LYS 58 OK 22 94 - 23 - 3.0/3013=2, 2.1/3037=2...(7) HG13 ILE 77 - HG3 LYS 58 OK 21 92 - 23 - 2.1/2464=2, 1.8/2448=2...(7) HB3 LEU 83 - HG2 PRO 43 OK 18 90 - 20 - 10552/2.3=3, ~10550=2...(9) HG LEU 36 - HG2 PRO 43 lone 8 86 - 9 - HB3 LEU 109 - HG2 PRO 43 lone 8 90 - 8 - HB3 LYS 84 - HG3 LYS 58 poor 7 68 - 11 - 3.0/1800=1 QB ALA 73 - HG2 PRO 43 lone 6 67 - 9 - 8494/2.3=2, 9892/2.3=1 HD3 LYS 88 - HG2 PRO 43 lone 6 61 - 9 - ~10075=2, 10085/2.3=1, ~10085=1 HD2 LYS 88 - HG2 PRO 43 lone 6 61 - 9 - ~10075=2, 10085/2.3=1, ~10085=1 HG LEU 109 - HG2 PRO 43 lone 5 81 - 6 - QB ALA 62 - HG2 PRO 43 lone 5 75 - 7 - 8389/2.3=1 HG LEU 12 - HG3 LYS 58 lone 5 85 - 5 - HB2 ARG 66 - HG2 PRO 43 lone 4 53 - 7 - QB ALA 73 - HG3 LYS 58 lone 3 81 - 3 - HB3 LYS 84 - HG2 PRO 43 lone 2 55 - 4 - HG LEU 12 - HG2 PRO 43 lone 1 72 - 1 - Peak 1797 from cnoeabs.peaks (1.28, 1.47, 23.86 ppm; 3.03 A): 2 out of 18 assignments used, quality = 1.00: * HG2 LYS 58 + HG3 LYS 58 OK 100 100 - 100 - 1.8=100 HB ILE 61 + HG3 LYS 58 OK 70 99 - 70 - 1910/3.0=7, 3.2/9550=7...(39) HG2 ARG 66 - HG3 LYS 58 OK 39 99 - 39 - 9711/3.0=4, 1.8/10442=3...(19) HG2 LYS 58 - HG2 PRO 43 OK 36 90 - 40 - 1787=6, 3.0/1800=3...(20) HG12 ILE 67 - HG3 LYS 58 OK 21 71 - 29 - ~11166=3, 1819/3.0=2...(12) HB2 LYS 13 - HG3 LYS 58 OK 21 82 - 25 - 3.0/10442=2, 3.0/10442=2...(11) HG12 ILE 28 - HG3 LYS 58 OK 17 99 - 17 - 769/3.0=2, 1819/3.0=2...(7) HD2 LYS 52 - HG3 LYS 58 poor 9 63 - 15 - 1.8/10442=1, ~10441=1 HB ILE 61 - HG2 PRO 43 lone 7 89 - 8 - 3.2/9550=1, 1908/2.3=1 HB3 LYS 98 - HG3 LYS 58 lone 6 79 - 8 - HG12 ILE 67 - HG2 PRO 43 lone 4 59 - 7 - 2123/4.8=2 HG2 ARG 66 - HG2 PRO 43 lone 4 88 - 4 - HB2 LYS 13 - HG2 PRO 43 lone 2 69 - 3 - HG12 ILE 28 - HG2 PRO 43 lone 2 87 - 2 - QB ALA 93 - HG3 LYS 58 lone 2 75 - 2 - HD2 LYS 52 - HG2 PRO 43 lone 1 52 - 1 - HB3 LYS 98 - HG2 PRO 43 lone 1 66 - 1 - QB ALA 93 - HG2 PRO 43 lone 1 62 - 1 - Peak 1798 from cnoeabs.peaks (1.47, 1.47, 23.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 58 + HG3 LYS 58 OK 100 100 - 100 HG2 PRO 43 + HG2 PRO 43 OK 85 85 - 100 Peak 1799 from cnoeabs.peaks (1.62, 1.47, 23.86 ppm; 3.26 A): 3 out of 26 assignments used, quality = 1.00: * HD2 LYS 58 + HG3 LYS 58 OK 100 100 - 100 - 3.0=100 HB3 PRO 43 + HG2 PRO 43 OK 79 79 - 100 - 2.3=100 HB2 LEU 55 + HG3 LYS 58 OK 47 95 - 50 - 1668/3.0=4, 3.1/1795=4...(26) HD2 LYS 58 - HG2 PRO 43 OK 37 90 - 41 - 1.8/1800=4, 3.0/1787=3...(24) HB3 PRO 43 - HG3 LYS 58 OK 35 92 - 38 - 2.3/1246=4, 3.0/1206=3...(22) HD3 LYS 31 - HG3 LYS 58 OK 34 100 - 34 - 1821/3.0=3, 3.0/1800=3...(14) HD2 LYS 31 - HG3 LYS 58 OK 34 100 - 34 - 1821/3.0=3, 3.0/1800=3...(14) HB2 ARG 44 - HG2 PRO 43 OK 33 90 - 37 - 3.0/9251=7, 3.9/6527=5...(17) HG13 ILE 67 - HG3 LYS 58 OK 30 88 - 35 - ~11166=3, 1821/3.0=2...(16) HB2 ARG 66 - HG3 LYS 58 OK 29 73 - 40 - 2.9/1797=3, 2.9/10442=3...(21) HB2 ARG 44 - HG3 LYS 58 OK 27 100 - 28 - 3.0/9251=3, 10899/3.9=3...(11) HB3 LYS 13 - HG3 LYS 58 OK 26 91 - 29 - 265/1.8=4, 3.0/10442=2...(9) HB2 GLN 50 - HG3 LYS 58 OK 25 100 - 25 - 3.0/9564=2, 3.0/9391=2...(12) HD3 LYS 31 - HG2 PRO 43 OK 25 90 - 27 - 881/2.3=2, 1221/2.3=2...(12) HD2 LYS 31 - HG2 PRO 43 OK 25 90 - 27 - 881/2.3=2, 1221/2.3=2...(12) HB ILE 28 - HG3 LYS 58 OK 21 100 - 21 - 755/1.8=3, 1821/3.0=1...(5) HB2 LEU 70 - HG2 PRO 43 OK 16 84 - 19 - 2208/1.8=2, 2204/2.3=2...(8) HB ILE 11 - HG3 LYS 58 OK 11 99 - 11 - ~8053=1 HB2 LEU 70 - HG3 LYS 58 OK 10 96 - 10 - HB2 GLN 50 - HG2 PRO 43 lone 9 90 - 10 - HG13 ILE 67 - HG2 PRO 43 lone 6 75 - 8 - 6532/4.8=1 HB2 LEU 55 - HG2 PRO 43 lone 5 82 - 6 - HB ILE 11 - HG2 PRO 43 lone 4 88 - 4 - HB3 LYS 13 - HG2 PRO 43 lone 3 77 - 4 - HB2 ARG 66 - HG2 PRO 43 lone 3 61 - 5 - HB ILE 28 - HG2 PRO 43 lone 3 90 - 3 - Peak 1800 from cnoeabs.peaks (1.36, 1.47, 23.86 ppm; 3.34 A): 1 out of 20 assignments used, quality = 1.00: * HD3 LYS 58 + HG3 LYS 58 OK 100 100 - 100 - 3.0=100 HD3 LYS 58 - HG2 PRO 43 OK 40 90 - 44 - 1820=5, 3.0/1787=3...(26) HG3 LYS 31 - HG3 LYS 58 OK 33 99 - 34 - 1789/1.8=5, 874/3.0=3...(14) HG LEU 83 - HG3 LYS 58 OK 23 99 - 23 - 1789/1.8=4, 1767/3.0=2...(8) HG3 LYS 31 - HG2 PRO 43 OK 19 88 - 22 - 870/2.3=3, ~859=2...(7) HB2 LYS 88 - HG3 LYS 58 OK 16 77 - 21 - 1789/1.8=3, 4.8/1801=2...(6) QB ALA 64 - HG3 LYS 58 OK 15 97 - 15 - 1789/1.8=2, 8409/3.0=2...(5) HG LEU 83 - HG2 PRO 43 OK 15 88 - 16 - 2549/2.3=3, ~11176=2...(8) HG3 LYS 84 - HG3 LYS 58 OK 12 97 - 13 - 1789/1.8=2, 1767/3.0=1 HD3 LYS 84 - HG3 LYS 58 OK 12 99 - 12 - 1789/1.8=2, 1767/3.0=1 HB3 LYS 52 - HG3 LYS 58 OK 11 70 - 16 - 1789/1.8=2, 3.4/10442=1 HB2 LYS 88 - HG2 PRO 43 poor 7 64 - 11 - 10072/2.3=2, ~10073=2...(4) HG LEU 17 - HG3 LYS 58 lone 6 90 - 6 - QB ALA 64 - HG2 PRO 43 lone 4 85 - 4 - 9695/4.8=1 HG3 LYS 84 - HG2 PRO 43 lone 3 85 - 4 - HD3 LYS 84 - HG2 PRO 43 lone 1 88 - 2 - QB ALA 3 - HG3 LYS 58 lone 1 87 - 1 - HB3 LYS 52 - HG2 PRO 43 lone 1 57 - 2 - HG LEU 17 - HG2 PRO 43 lone 1 76 - 1 - QB ALA 3 - HG2 PRO 43 lone 0 73 - 1 - Peak 1801 from cnoeabs.peaks (2.86, 1.47, 23.86 ppm; 4.29 A): 3 out of 14 assignments used, quality = 1.00: * HE2 LYS 58 + HG3 LYS 58 OK 100 100 - 100 - 3.9=100 HE2 LYS 88 + HG3 LYS 58 OK 54 96 - 57 - 1790/1.8=10, 1823/3.0=8...(23) HE3 LYS 88 + HG3 LYS 58 OK 52 92 - 57 - 1790/1.8=9, 1823/3.0=8...(23) HE2 LYS 58 - HG2 PRO 43 OK 37 90 - 41 - 3.0/1800=5, 1.8/1802=4...(21) HB2 ASN 78 - HG3 LYS 58 OK 11 92 - 12 - 1823/3.0=2, 1790/1.8=2...(4) HE2 LYS 88 - HG2 PRO 43 poor 9 83 - 11 - 10084/2.3=2, ~10084=1, ~10085=1 HE3 LYS 88 - HG2 PRO 43 poor 9 79 - 11 - 10084/2.3=2, ~10084=1, ~10085=1 HB3 ASN 78 - HG3 LYS 58 lone 6 59 - 10 - ~1790=1, ~1823=1 HB2 ASN 78 - HG2 PRO 43 lone 3 79 - 3 - HB3 ASN 108 - HG3 LYS 58 lone 2 65 - 3 - 4.2/7349=1 HB2 ASN 85 - HG3 LYS 58 lone 2 65 - 3 - HB3 ASN 78 - HG2 PRO 43 lone 1 48 - 3 - HB2 ASN 85 - HG2 PRO 43 lone 1 53 - 2 - HB3 ASN 108 - HG2 PRO 43 lone 1 53 - 1 - Peak 1802 from cnoeabs.peaks (3.00, 1.47, 23.86 ppm; 4.51 A): 1 out of 18 assignments used, quality = 1.00: * HE3 LYS 58 + HG3 LYS 58 OK 100 100 - 100 - 3.9=100 HE3 LYS 58 - HG2 PRO 43 OK 42 90 - 47 - 1.8/1801=5, 3.0/1800=5...(23) HD3 ARG 44 - HG3 LYS 58 OK 27 70 - 39 - 1791/1.8=4, 1824/3.0=4...(21) HD2 ARG 44 - HG3 LYS 58 OK 26 68 - 39 - 1791/1.8=4, 1824/3.0=3...(21) HB3 PHE 41 - HG3 LYS 58 OK 21 87 - 24 - 1824/3.0=4, 1791/1.8=3...(9) HB2 TRP 60 - HG3 LYS 58 OK 19 61 - 31 - 5.3/11091=12, 3.9/9604=6...(6) HD3 ARG 44 - HG2 PRO 43 OK 17 57 - 31 - 5.4/9251=7, 6.0/6527=6...(16) HB2 PHE 99 - HG2 PRO 43 OK 17 82 - 21 - ~9244=8, ~9245=8...(4) HD2 ARG 44 - HG2 PRO 43 OK 17 55 - 30 - 5.4/9251=7, 6.0/6527=6...(16) HB2 ASN 68 - HG3 LYS 58 OK 16 100 - 16 - 1824/3.0=3, 1791/1.8=3...(5) HB3 ASN 68 - HG3 LYS 58 OK 16 100 - 16 - 1824/3.0=3, 1791/1.8=3...(5) HB2 PHE 99 - HG3 LYS 58 OK 16 95 - 16 - ~10731=3, 1791/1.8=3...(5) HB3 ASN 68 - HG2 PRO 43 lone 9 90 - 10 - 10901/4.8=5, 9776/2.3=2, ~9776=1 HB2 ASN 68 - HG2 PRO 43 lone 9 90 - 10 - 10901/4.8=5, 9776/2.3=2, ~9776=1 HB3 PHE 41 - HG2 PRO 43 lone 6 73 - 8 - 10901/4.8=2, ~11129=1 HB2 TRP 60 - HG2 PRO 43 lone 4 50 - 7 - 5.3/11091=3, 3.9/9604=1 HB3 HIS 7 - HG3 LYS 58 lone 1 59 - 2 - HB3 HIS 7 - HG2 PRO 43 lone 1 48 - 2 - Peak 1804 from cnoeabs.peaks (7.01, 1.62, 28.83 ppm; 4.58 A): 2 out of 30 assignments used, quality = 0.96: * H LYS 58 + HD2 LYS 58 OK 94 100 - 94 - 5.5=57, 6752/1.8=20...(20) H ALA 57 + HD2 LYS 58 OK 43 73 - 59 - 6729/5.0=9, 9539/3.0=8...(17) H ILE 61 - HD2 LYS 58 OK 37 61 - 60 - 5.0/9396=9, 4.6/10762=8...(16) H LYS 58 - HD3 LYS 31 OK 35 98 - 36 - 6752/3.0=5, 6751=4...(14) H LYS 58 - HD2 LYS 31 OK 35 98 - 36 - 6752/3.0=5, 6751=4...(14) QD PHE 10 - HD2 LYS 58 OK 30 73 - 42 - 1815/1.8=5, ~9573=5...(14) H LYS 58 - HG13 ILE 67 OK 29 84 - 35 - 9577/5.1=6, 9560/4.0=5...(14) H ALA 57 - HG13 ILE 67 OK 18 55 - 33 - 6733/5.1=5, 6736/3.0=5...(10) H LYS 58 - HB2 GLN 50 OK 18 97 - 18 - 9561/3.0=5, 6751=2...(7) HE21 GLN 81 - HD2 LYS 58 OK 15 96 - 15 - 1815/1.8=3, 1782/3.0=2...(7) QD PHE 10 - HG13 ILE 67 OK 12 55 - 22 - 3.7/8712=2, 4.5/8710=2...(9) QE PHE 99 - HD2 LYS 58 OK 11 61 - 18 - ~10731=3, 1815/1.8=2...(7) H ALA 57 - HB2 GLN 50 poor 9 68 - 13 - 6732/3.0=3, 6737/3.0=2...(4) H ILE 61 - HG13 ILE 67 poor 9 45 - 19 - 5.0/9396=2, 6793/4.0=2...(8) QD PHE 10 - HD2 LYS 31 poor 8 69 - 12 - 4.5/6088=1, ~11139=1...(4) QD PHE 10 - HD3 LYS 31 poor 8 69 - 12 - 4.5/6088=1, ~11139=1...(4) QD PHE 10 - HB2 GLN 50 poor 7 68 - 10 - 4.5/6088=2, ~10929=1, 3.7/8712=1 HE21 GLN 81 - HB2 GLN 50 lone 6 92 - 7 - ~1396=2, ~1428=1, ~1437=1 H ALA 57 - HD2 LYS 31 lone 6 69 - 9 - 4.5/6751=2 H ALA 57 - HD3 LYS 31 lone 6 69 - 9 - 4.5/6751=2 H ILE 61 - HD2 LYS 31 lone 5 57 - 9 - 5.0/9396=2 H ILE 61 - HD3 LYS 31 lone 5 57 - 9 - 5.0/9396=2 H ILE 61 - HB2 GLN 50 lone 3 56 - 6 - 5.0/9396=1 QE PHE 99 - HB2 GLN 50 lone 2 56 - 4 - 10847/4.6=1 QE PHE 99 - HG13 ILE 67 lone 2 45 - 5 - ~10705=1 HE21 GLN 81 - HD3 LYS 31 lone 2 92 - 2 - HE21 GLN 81 - HD2 LYS 31 lone 2 92 - 2 - HE21 GLN 81 - HG13 ILE 67 lone 2 78 - 3 - QE PHE 99 - HD2 LYS 31 lone 2 57 - 3 - QE PHE 99 - HD3 LYS 31 lone 2 57 - 3 - Peak 1805 from cnoeabs.peaks (4.11, 1.62, 28.83 ppm; 4.06 A): 3 out of 25 assignments used, quality = 0.96: * HA LYS 58 + HD2 LYS 58 OK 91 100 - 91 - 5.0=53, 1816/1.8=19...(28) HA LYS 58 + HD2 LYS 31 OK 35 98 - 36 - 1755=5, 1756/3.0=4...(17) HA LYS 58 + HD3 LYS 31 OK 35 98 - 36 - 1755=5, 1756/3.0=4...(17) HA ASP 53 - HB2 GLN 50 OK 32 97 - 33 - ~1400=8, ~1398=7...(7) HA VAL 6 - HD2 LYS 58 OK 26 99 - 26 - 1816/1.8=5, 8667/3.0=5...(7) HA LYS 58 - HG13 ILE 67 OK 21 84 - 25 - 1755=3, 3.0/6751=2...(12) HA ASP 53 - HD2 LYS 58 OK 20 100 - 20 - 1816/1.8=4, 1783/3.0=3...(6) HA GLU 110 - HD2 LYS 58 OK 19 92 - 20 - 1816/1.8=4, 1783/3.0=3...(6) HB THR 8 - HD2 LYS 58 OK 15 85 - 18 - 1816/1.8=3, 2.1/8691=3...(7) HA LYS 58 - HB2 GLN 50 OK 13 97 - 14 - ~9561=2, 1755=2...(7) HA GLU 110 - HG13 ILE 67 OK 10 72 - 14 - ~2118=2, ~2134=2...(7) HB THR 8 - HB2 GLN 50 poor 9 80 - 11 - 2.1/8691=3, 96/4.0=2...(4) HA ASP 53 - HG13 ILE 67 lone 6 84 - 8 - 1599/5.1=2, ~6664=1 HB THR 8 - HG13 ILE 67 lone 5 66 - 8 - 2.1/8691=2 HA VAL 6 - HD3 LYS 31 lone 5 96 - 5 - 8669/4.7=1, 48/3.6=1 HA VAL 6 - HD2 LYS 31 lone 5 96 - 5 - 8669/4.7=1, 48/3.6=1 HB THR 8 - HD3 LYS 31 lone 4 81 - 5 - 2.1/8691=1 HB THR 8 - HD2 LYS 31 lone 4 81 - 5 - 2.1/8691=1 HA ASP 53 - HD3 LYS 31 lone 3 97 - 3 - HA ASP 53 - HD2 LYS 31 lone 3 97 - 3 - HA GLU 110 - HB2 GLN 50 lone 2 87 - 3 - HA VAL 6 - HG13 ILE 67 lone 2 82 - 3 - HA GLU 110 - HD2 LYS 31 lone 2 87 - 2 - HA GLU 110 - HD3 LYS 31 lone 2 87 - 2 - HA VAL 6 - HB2 GLN 50 lone 2 96 - 2 - Peak 1806 from cnoeabs.peaks (0.35, 1.62, 28.83 ppm; 3.71 A): 3 out of 15 assignments used, quality = 1.00: * HB2 LYS 58 + HD2 LYS 58 OK 100 100 - 100 - 3.6=100 QG2 ILE 61 + HD2 LYS 58 OK 82 98 - 84 - 1817/1.8=13, ~9551=10...(33) QD2 LEU 55 + HD2 LYS 58 OK 55 92 - 60 - 1817/1.8=9, 9499/3.0=8...(27) QD2 LEU 55 - HG13 ILE 67 OK 36 72 - 49 - ~8429=8, ~9754=7...(24) HB2 LYS 58 - HD3 LYS 31 OK 34 98 - 35 - 1767/3.0=3, 3.6/1821=3...(19) HB2 LYS 58 - HD2 LYS 31 OK 34 98 - 35 - 1767/3.0=3, 3.6/1821=3...(19) HB2 LYS 58 - HG13 ILE 67 OK 23 84 - 27 - ~11166=3, 3.6/1821=2...(14) QG2 ILE 61 - HG13 ILE 67 OK 22 79 - 28 - 9616/2.1=4, 3.3/9396=2...(9) HB2 LYS 58 - HB2 GLN 50 OK 16 97 - 16 - ~9563=2, 3.0/1788=2...(8) QD2 LEU 55 - HB2 GLN 50 OK 15 87 - 17 - 1696/3.0=2, ~11012=1...(6) QG2 ILE 61 - HD3 LYS 31 OK 10 94 - 11 - 3.3/9396=2 QG2 ILE 61 - HD2 LYS 31 OK 10 94 - 11 - 3.3/9396=2 QD2 LEU 55 - HD3 LYS 31 poor 10 87 - 11 - QD2 LEU 55 - HD2 LYS 31 poor 10 87 - 11 - QG2 ILE 61 - HB2 GLN 50 lone 8 93 - 8 - 9625/3.0=1, 3.3/9396=1 Peak 1807 from cnoeabs.peaks (1.55, 1.62, 28.83 ppm; 2.51 A): 6 out of 75 assignments used, quality = 0.89: * HB3 LYS 58 + HD2 LYS 58 OK 56 100 - 56 - 3.6=33, ~1817=4...(16) HG LEU 36 + HD2 LYS 58 OK 44 98 - 45 - ~10873=6, 2.1/10871=5...(22) HG3 ARG 44 + HD2 LYS 58 OK 22 94 - 24 - 1289=3, 1.8/1289=2...(5) HG2 ARG 44 + HD2 LYS 58 OK 21 92 - 23 - 1289=3, 1.8/1289=2...(5) HB3 LYS 58 + HD2 LYS 31 OK 13 98 - 14 - 3.6/1821=1, 1.8/1806=1...(4) HB3 LYS 58 + HD3 LYS 31 OK 13 98 - 14 - 3.6/1821=1, 1.8/1806=1...(4) HD2 LYS 88 - HD2 LYS 58 OK 13 73 - 17 - 3.0/1812=1, ~1823=1...(4) HD3 LYS 88 - HD2 LYS 58 OK 13 73 - 17 - 3.0/1812=1, ~1823=1...(4) HB3 LEU 83 - HD2 LYS 58 OK 12 100 - 12 - 10544/1.8=2 HB2 ARG 66 - HD2 LYS 58 OK 11 65 - 17 - ~10441=1, 1818/1.8=1 HG3 ARG 44 - HD2 LYS 31 OK 10 90 - 12 - 1289=1, 1.8/1289=1 HG3 ARG 44 - HD3 LYS 31 OK 10 90 - 12 - 1289=1, 1.8/1289=1 QB ALA 62 - HD2 LYS 58 OK 10 88 - 12 - 8392/1.8=4, 8393/3.6=2 HG2 ARG 44 - HD3 LYS 31 OK 10 87 - 12 - 1289=1, 1.8/1289=1 HG2 ARG 44 - HD2 LYS 31 OK 10 87 - 12 - 1289=1, 1.8/1289=1 HB3 LEU 109 - HD2 LYS 58 lone 9 100 - 8 - 3013/3.0=1 HB3 LYS 58 - HG13 ILE 67 poor 8 84 - 10 - 3.6/1821=1 HG LEU 36 - HD2 LYS 31 lone 7 94 - 8 - 2.1/10871=1, 2.1/10872=1 HG LEU 36 - HD3 LYS 31 lone 7 94 - 8 - 2.1/10871=1, 2.1/10872=1 HB3 LEU 83 - HG13 ILE 67 lone 7 84 - 8 - 10545/1.8=1 HB2 ARG 66 - HG13 ILE 67 poor 7 49 - 14 - ~11166=1, ~8428=1...(4) HG LEU 109 - HD2 LYS 58 lone 7 94 - 7 - HB3 LYS 58 - HB2 GLN 50 lone 6 97 - 6 - HG LEU 36 - HG13 ILE 67 lone 6 79 - 7 - ~8428=1 HG13 ILE 77 - HD2 LYS 58 lone 5 92 - 5 - HG3 ARG 44 - HG13 ILE 67 lone 5 75 - 6 - HG2 ARG 44 - HG13 ILE 67 lone 5 72 - 6 - HG LEU 36 - HB2 GLN 50 lone 5 93 - 5 - HG3 ARG 44 - HB2 GLN 50 lone 4 89 - 5 - HG2 ARG 44 - HB2 GLN 50 lone 4 87 - 5 - HB3 LEU 83 - HB2 GLN 50 lone 4 97 - 4 - HB3 LEU 83 - HD2 LYS 31 lone 3 97 - 3 - HB3 LEU 83 - HD3 LYS 31 lone 3 97 - 3 - QB ALA 62 - HG13 ILE 67 lone 3 69 - 5 - HD3 LYS 88 - HD2 LYS 31 lone 3 69 - 4 - HD3 LYS 88 - HD3 LYS 31 lone 3 69 - 4 - HD2 LYS 88 - HD2 LYS 31 lone 3 69 - 4 - HD2 LYS 88 - HD3 LYS 31 lone 3 69 - 4 - HD2 LYS 88 - HB2 GLN 50 lone 2 68 - 3 - HD3 LYS 88 - HB2 GLN 50 lone 2 68 - 3 - QB ALA 73 - HG13 ILE 67 lone 2 61 - 4 - HB2 ARG 66 - HD3 LYS 31 lone 2 61 - 3 - HB2 ARG 66 - HD2 LYS 31 lone 2 61 - 3 - HB3 LYS 84 - HD2 LYS 58 lone 2 68 - 3 - HB3 LEU 109 - HB2 GLN 50 lone 2 97 - 2 - HG13 ILE 77 - HG13 ILE 67 lone 2 72 - 2 - HG LEU 12 - HD2 LYS 58 lone 2 85 - 2 - HD3 LYS 88 - HG13 ILE 67 lone 1 55 - 3 - HD2 LYS 88 - HG13 ILE 67 lone 1 55 - 3 - HB2 ARG 66 - HB2 GLN 50 lone 1 60 - 2 - QB ALA 62 - HD2 LYS 31 lone 1 83 - 1 - QB ALA 62 - HD3 LYS 31 lone 1 83 - 1 - QB ALA 73 - HD3 LYS 31 lone 1 76 - 1 - QB ALA 73 - HD2 LYS 31 lone 1 76 - 1 - QB ALA 73 - HD2 LYS 58 lone 1 81 - 1 - QB ALA 73 - HB2 GLN 50 lone 1 75 - 1 - HG LEU 12 - HG13 ILE 67 lone 1 66 - 1 - HG LEU 109 - HB2 GLN 50 lone 1 89 - 1 - HB3 LEU 109 - HG13 ILE 67 lone 1 84 - 1 - HB3 LEU 109 - HD2 LYS 31 lone 1 98 - 1 - HB3 LEU 109 - HD3 LYS 31 lone 1 98 - 1 - HG13 ILE 77 - HD3 LYS 31 lone 1 87 - 1 - HG13 ILE 77 - HD2 LYS 31 lone 1 87 - 1 - HB3 LYS 84 - HG13 ILE 67 lone 1 50 - 1 - HG LEU 12 - HB2 GLN 50 lone 1 80 - 1 - QB ALA 62 - HB2 GLN 50 lone 1 83 - 1 - HG LEU 12 - HD3 LYS 31 lone 1 81 - 1 - HG LEU 12 - HD2 LYS 31 lone 1 81 - 1 - HG LEU 109 - HG13 ILE 67 lone 1 75 - 1 - HG LEU 109 - HD2 LYS 31 lone 0 90 - 1 - HG LEU 109 - HD3 LYS 31 lone 0 90 - 1 - HG13 ILE 77 - HB2 GLN 50 lone 0 87 - 1 - HB3 LYS 84 - HD3 LYS 31 lone 0 63 - 1 - HB3 LYS 84 - HD2 LYS 31 lone 0 63 - 1 - HB3 LYS 84 - HB2 GLN 50 lone 0 62 - 1 - Peak 1808 from cnoeabs.peaks (1.28, 1.62, 28.83 ppm; 2.81 A): 3 out of 45 assignments used, quality = 0.99: * HG2 LYS 58 + HD2 LYS 58 OK 92 100 - 92 - 3.0=87, 1790/3.0=7...(14) HB ILE 61 + HD2 LYS 58 OK 61 99 - 61 - 1819/1.8=6, 3.2/9396=5...(30) HG12 ILE 67 + HG13 ILE 67 OK 53 53 - 100 - 1.8=100 HG2 ARG 66 - HD2 LYS 58 OK 31 99 - 31 - 1819/1.8=3, 9711/3.6=3...(12) HG2 LYS 58 - HD2 LYS 31 OK 25 98 - 26 - 1789/3.0=3, 3.0/1821=2...(6) HG2 LYS 58 - HD3 LYS 31 OK 25 98 - 26 - 1789/3.0=3, 3.0/1821=2...(6) HG12 ILE 28 - HG13 ILE 67 OK 25 81 - 31 - 11166/2.1=4, 769=3...(12) HG12 ILE 67 - HD2 LYS 58 OK 24 71 - 33 - 1819/1.8=2, 2121=2...(16) HG2 LYS 58 - HG13 ILE 67 OK 22 84 - 26 - 11166/2.1=4, 3.0/1821=2...(9) HG12 ILE 28 - HD2 LYS 58 OK 21 99 - 21 - 769=3, 1819/1.8=2...(8) HB2 LYS 13 - HD2 LYS 58 OK 20 82 - 24 - 255=2, 1819/1.8=2...(7) HG2 ARG 66 - HG13 ILE 67 OK 18 81 - 23 - 11166/2.1=5, ~8428=3...(4) HD2 LYS 52 - HG13 ILE 67 OK 16 47 - 34 - ~8428=3, 2136/2.1=3...(15) HG2 LYS 58 - HB2 GLN 50 OK 15 97 - 16 - 9563/3.0=2, 1788=1, 3.0/1821=1 HD2 LYS 52 - HD3 LYS 31 OK 13 59 - 21 - 1558/3.0=2, 1558/3.0=2...(4) HD2 LYS 52 - HD2 LYS 31 OK 13 59 - 21 - 1558/3.0=2, 1558/3.0=2...(4) HB ILE 61 - HG13 ILE 67 OK 12 82 - 15 - 11166/2.1=2, 3.2/9396=1, ~9616=1 QB ALA 93 - HG13 ILE 67 poor 10 57 - 17 - 11166/2.1=3, ~8439=3...(7) HD2 LYS 52 - HD2 LYS 58 poor 9 63 - 15 - ~10441=1, 1819/1.8=1 HG12 ILE 28 - HB2 GLN 50 lone 8 94 - 9 - 769=1 HG12 ILE 67 - HD2 LYS 31 poor 8 67 - 12 - HG12 ILE 67 - HD3 LYS 31 poor 8 67 - 12 - HB2 LYS 13 - HG13 ILE 67 poor 7 63 - 12 - 11166/2.1=3, 255=1 HG12 ILE 28 - HD2 LYS 31 lone 7 95 - 7 - HG12 ILE 28 - HD3 LYS 31 lone 7 95 - 7 - HG2 ARG 66 - HD3 LYS 31 lone 6 96 - 7 - HG2 ARG 66 - HD2 LYS 31 lone 6 96 - 7 - HB3 LYS 98 - HD2 LYS 58 lone 5 79 - 7 - HB ILE 61 - HD3 LYS 31 lone 5 96 - 5 - HB ILE 61 - HD2 LYS 31 lone 5 96 - 5 - HG2 ARG 66 - HB2 GLN 50 lone 4 95 - 4 - HG12 ILE 67 - HB2 GLN 50 lone 4 66 - 6 - HB ILE 61 - HB2 GLN 50 lone 4 96 - 4 - HB2 LYS 13 - HB2 GLN 50 lone 3 77 - 4 - HB3 LYS 98 - HG13 ILE 67 lone 3 60 - 4 - 11166/2.1=1 HB2 LYS 13 - HD3 LYS 31 lone 2 77 - 2 - HB2 LYS 13 - HD2 LYS 31 lone 2 77 - 2 - QB ALA 93 - HD2 LYS 58 lone 1 75 - 2 - HB3 LYS 98 - HB2 GLN 50 lone 1 73 - 1 - HD2 LYS 52 - HB2 GLN 50 lone 1 58 - 2 - HB3 LYS 98 - HD3 LYS 31 lone 1 74 - 1 - HB3 LYS 98 - HD2 LYS 31 lone 1 74 - 1 - QB ALA 93 - HD2 LYS 31 lone 0 71 - 1 - QB ALA 93 - HD3 LYS 31 lone 0 71 - 1 - QB ALA 93 - HB2 GLN 50 lone 0 70 - 0 - Peak 1809 from cnoeabs.peaks (1.47, 1.62, 28.83 ppm; 2.62 A): 4 out of 60 assignments used, quality = 0.94: * HG3 LYS 58 + HD2 LYS 58 OK 79 100 - 79 - 3.0=70, 1.8/1808=4...(13) HB2 LEU 36 + HD2 LYS 58 OK 43 99 - 44 - 1820/1.8=4, ~10873=4...(21) QB ALA 45 + HB2 GLN 50 OK 27 97 - 28 - 8296/4.5=8, 8293=5...(8) HG2 PRO 43 + HD2 LYS 58 OK 26 97 - 27 - 1820/1.8=3, 1787/3.0=2...(10) HD3 LYS 13 - HD2 LYS 58 OK 22 98 - 23 - 1820/1.8=2, 1787/3.0=2...(9) HD2 LYS 13 - HD2 LYS 58 OK 22 98 - 23 - 1820/1.8=2, 1787/3.0=2...(9) QB ALA 57 - HD2 LYS 58 OK 20 85 - 23 - 9543/3.0=5, 3.7/6751=3...(9) HG3 LYS 58 - HD3 LYS 31 OK 19 98 - 20 - 3.0/1821=2, 1800/3.0=2...(6) HG3 LYS 58 - HD2 LYS 31 OK 19 98 - 20 - 3.0/1821=2, 1800/3.0=2...(6) HG3 LYS 58 - HG13 ILE 67 OK 18 84 - 22 - ~11166=2, 3.0/1821=2...(5) HG LEU 70 - HG13 ILE 67 OK 16 44 - 37 - ~10468=6, ~8429=5...(18) HG2 PRO 43 - HD2 LYS 31 OK 15 93 - 16 - 2.3/851=1, 2.3/1221=1 HG2 PRO 43 - HD3 LYS 31 OK 15 93 - 16 - 2.3/851=1, 2.3/1221=1 HG3 LYS 58 - HB2 GLN 50 OK 15 97 - 15 - 9564/3.0=1, 9391/3.0=1, ~9563=1 HG LEU 70 - HD2 LYS 31 OK 11 55 - 19 - 2.1/2232=1, 2224=1...(4) HG LEU 70 - HD3 LYS 31 OK 11 55 - 19 - 2.1/2232=1, 2224=1...(4) HB2 LEU 109 - HD2 LYS 58 lone 9 99 - 9 - 1820/1.8=1 HB ILE 77 - HD2 LYS 58 lone 8 100 - 8 - HB2 LEU 36 - HG13 ILE 67 lone 7 82 - 9 - 1030/2.1=1 HB2 LEU 36 - HD3 LYS 31 lone 7 96 - 7 - HB2 LEU 36 - HD2 LYS 31 lone 7 96 - 7 - QB ALA 45 - HD2 LYS 58 lone 7 100 - 7 - 8293=1 HD2 LYS 13 - HB2 GLN 50 lone 7 94 - 7 - HD3 LYS 13 - HB2 GLN 50 lone 7 94 - 7 - QB ALA 47 - HB2 GLN 50 poor 7 55 - 13 - 8306/1.8=2, ~1342=2...(7) HB2 LEU 36 - HB2 GLN 50 lone 6 96 - 6 - HB3 LEU 51 - HB2 GLN 50 lone 6 89 - 6 - 6627/4.6=3, 9395/4.0=1 HG2 PRO 43 - HB2 GLN 50 lone 5 92 - 6 - QB ALA 57 - HG13 ILE 67 lone 5 66 - 8 - 9543/1.8=2, 9534/5.1=1 HD2 LYS 13 - HG13 ILE 67 lone 5 80 - 6 - HD3 LYS 13 - HG13 ILE 67 lone 5 80 - 6 - QB ALA 45 - HD3 LYS 31 lone 4 98 - 4 - QB ALA 45 - HD2 LYS 31 lone 4 98 - 4 - HG2 PRO 43 - HG13 ILE 67 lone 4 78 - 5 - HB3 LEU 51 - HD2 LYS 58 lone 3 94 - 4 - HB3 LEU 51 - HG13 ILE 67 lone 3 75 - 4 - 9403/4.0=1 QB ALA 57 - HB2 GLN 50 lone 3 80 - 4 - QB ALA 45 - HG13 ILE 67 lone 3 84 - 4 - HG LEU 70 - HD2 LYS 58 lone 3 59 - 5 - HB2 LEU 109 - HB2 GLN 50 lone 3 94 - 3 - QB ALA 57 - HD2 LYS 31 lone 3 81 - 3 - QB ALA 57 - HD3 LYS 31 lone 3 81 - 3 - QB ALA 47 - HD2 LYS 31 lone 2 55 - 4 - QB ALA 47 - HD3 LYS 31 lone 2 55 - 4 - HB ILE 77 - HG13 ILE 67 lone 2 84 - 3 - HD2 LYS 13 - HD3 LYS 31 lone 2 94 - 2 - HD2 LYS 13 - HD2 LYS 31 lone 2 94 - 2 - HD3 LYS 13 - HD3 LYS 31 lone 2 94 - 2 - HD3 LYS 13 - HD2 LYS 31 lone 2 94 - 2 - HG LEU 70 - HB2 GLN 50 lone 2 55 - 3 - HB ILE 77 - HB2 GLN 50 lone 2 97 - 2 - QB ALA 47 - HG13 ILE 67 lone 1 44 - 3 - 8305/1.8=1 HB3 LEU 51 - HD2 LYS 31 lone 1 90 - 1 - HB3 LEU 51 - HD3 LYS 31 lone 1 90 - 1 - HB ILE 77 - HD3 LYS 31 lone 1 97 - 1 - HB ILE 77 - HD2 LYS 31 lone 1 97 - 1 - QB ALA 47 - HD2 LYS 58 lone 1 59 - 2 - HB2 LEU 109 - HG13 ILE 67 lone 1 81 - 1 - HB2 LEU 109 - HD2 LYS 31 lone 1 95 - 1 - HB2 LEU 109 - HD3 LYS 31 lone 1 95 - 1 - Peak 1810 from cnoeabs.peaks (1.62, 1.62, 28.83 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 LYS 58 + HD2 LYS 58 OK 100 100 - 100 HD3 LYS 31 + HD3 LYS 31 OK 98 98 - 100 HD2 LYS 31 + HD2 LYS 31 OK 98 98 - 100 HB2 GLN 50 + HB2 GLN 50 OK 97 97 - 100 HG13 ILE 67 + HG13 ILE 67 OK 69 69 - 100 Peak 1811 from cnoeabs.peaks (1.36, 1.62, 28.83 ppm; 2.51 A): 3 out of 50 assignments used, quality = 1.00: * HD3 LYS 58 + HD2 LYS 58 OK 100 100 - 100 - 1.8=100 HG3 LYS 31 + HD3 LYS 31 OK 80 96 - 84 - 3.0=61, 1.8/863=10...(23) HG3 LYS 31 + HD2 LYS 31 OK 80 96 - 84 - 3.0=61, 1.8/863=10...(23) QB ALA 64 - HG13 ILE 67 OK 37 78 - 48 - ~8439=6, 8406/3.0=6...(18) HD3 LYS 58 - HD2 LYS 31 OK 25 98 - 26 - 1821=4, 1821/1.8=2...(7) HD3 LYS 58 - HD3 LYS 31 OK 25 98 - 26 - 1821=4, 1821/1.8=2...(7) HD3 LYS 58 - HG13 ILE 67 OK 23 84 - 27 - 1821=4, 1819/1.8=2...(8) HG3 LYS 31 - HD2 LYS 58 OK 22 99 - 22 - 873=4, 1.8/862=2...(6) HD3 LYS 58 - HB2 GLN 50 OK 14 97 - 14 - 1821=2, 9565/3.0=1 HG LEU 83 - HD2 LYS 58 OK 12 99 - 12 - 1789/3.0=1, 1800/3.0=1 HB3 LYS 52 - HG13 ILE 67 OK 12 52 - 23 - 8431/2.1=3, 8427/3.2=2...(6) HB2 LYS 88 - HD3 LYS 31 poor 9 72 - 13 - 861/3.0=2, ~870=2...(5) HB2 LYS 88 - HD2 LYS 31 poor 9 72 - 13 - 861/3.0=2, ~870=2...(5) HB2 LYS 88 - HD2 LYS 58 poor 9 77 - 11 - 1789/3.0=1, 1844/3.0=1 QB ALA 64 - HD2 LYS 58 lone 8 97 - 8 - HB3 LYS 52 - HD3 LYS 31 poor 8 65 - 12 - HB3 LYS 52 - HD2 LYS 31 poor 8 65 - 12 - HG LEU 83 - HG13 ILE 67 lone 7 81 - 9 - ~10570=1 HG3 LYS 31 - HG13 ILE 67 lone 6 82 - 8 - 874=1 HB3 LYS 52 - HD2 LYS 58 lone 6 70 - 9 - HG3 LYS 84 - HD2 LYS 58 lone 6 97 - 6 - HD3 LYS 84 - HD2 LYS 58 lone 5 99 - 5 - HG3 LYS 31 - HB2 GLN 50 lone 5 95 - 5 - QB ALA 3 - HD3 LYS 31 lone 5 82 - 6 - QB ALA 3 - HD2 LYS 31 lone 5 82 - 6 - HB2 LYS 88 - HB2 GLN 50 lone 4 72 - 6 - 3402/4.0=2, 10061/3.0=1 HG LEU 83 - HD2 LYS 31 lone 4 96 - 4 - HG LEU 83 - HD3 LYS 31 lone 4 96 - 4 - HB2 LYS 88 - HG13 ILE 67 lone 3 58 - 6 - HG LEU 17 - HD2 LYS 58 lone 3 90 - 3 - QB ALA 64 - HD2 LYS 31 lone 3 93 - 3 - QB ALA 64 - HD3 LYS 31 lone 3 93 - 3 - HG LEU 83 - HB2 GLN 50 lone 3 95 - 3 - HD3 LYS 84 - HG13 ILE 67 lone 2 81 - 2 - HG3 LYS 84 - HG13 ILE 67 lone 2 78 - 2 - HD3 LYS 84 - HD2 LYS 31 lone 2 96 - 2 - HD3 LYS 84 - HD3 LYS 31 lone 2 96 - 2 - HG3 LYS 84 - HD3 LYS 31 lone 2 93 - 2 - HG3 LYS 84 - HD2 LYS 31 lone 2 93 - 2 - HG LEU 17 - HG13 ILE 67 lone 1 70 - 2 - HG LEU 17 - HD3 LYS 31 lone 1 85 - 1 - HG LEU 17 - HD2 LYS 31 lone 1 85 - 1 - HG LEU 17 - HB2 GLN 50 lone 1 84 - 1 - QB ALA 64 - HB2 GLN 50 lone 1 92 - 1 - QB ALA 3 - HD2 LYS 58 lone 1 87 - 1 - HB3 LYS 52 - HB2 GLN 50 lone 1 64 - 1 - HG3 LYS 84 - HB2 GLN 50 lone 1 92 - 1 - HD3 LYS 84 - HB2 GLN 50 lone 0 95 - 0 - QB ALA 3 - HG13 ILE 67 lone 0 67 - 0 - QB ALA 3 - HB2 GLN 50 lone 0 81 - 0 - Peak 1812 from cnoeabs.peaks (2.86, 1.62, 28.83 ppm; 3.60 A): 2 out of 35 assignments used, quality = 1.00: * HE2 LYS 58 + HD2 LYS 58 OK 100 100 - 100 - 3.0=100 HE2 LYS 88 + HD2 LYS 58 OK 47 96 - 49 - 1823/1.8=8, 1790/3.0=6...(21) HE3 LYS 88 - HD2 LYS 58 OK 45 92 - 49 - 1823/1.8=8, 1790/3.0=5...(21) HE2 LYS 58 - HG13 ILE 67 OK 35 84 - 42 - 1832=3, 1.8/1843=3...(20) HE2 LYS 58 - HD3 LYS 31 OK 33 98 - 34 - 3.0/1821=3, 1832=3...(13) HE2 LYS 58 - HD2 LYS 31 OK 33 98 - 34 - 3.0/1821=3, 1832=3...(13) HE2 LYS 58 - HB2 GLN 50 OK 21 97 - 22 - 9557/1.8=3, 1832=2...(9) HB2 ASN 78 - HD2 LYS 58 OK 11 92 - 11 - 1823/1.8=2, 1845/3.0=1 HE2 LYS 88 - HD3 LYS 31 lone 9 91 - 10 - HE2 LYS 88 - HD2 LYS 31 lone 9 91 - 10 - HE3 LYS 88 - HD3 LYS 31 lone 8 87 - 10 - HE3 LYS 88 - HD2 LYS 31 lone 8 87 - 10 - HE2 LYS 88 - HB2 GLN 50 lone 8 91 - 9 - 3468/4.0=2, 10067/3.0=1 HE3 LYS 88 - HB2 GLN 50 lone 8 87 - 9 - 3468/4.0=2, 10067/3.0=1 HB3 ASN 78 - HD2 LYS 58 lone 6 59 - 10 - ~1823=1 HE2 LYS 88 - HG13 ILE 67 lone 4 77 - 6 - HE3 LYS 88 - HG13 ILE 67 lone 4 72 - 6 - HB2 ASN 78 - HG13 ILE 67 lone 2 72 - 3 - HB2 ASN 78 - HD3 LYS 31 lone 2 87 - 2 - HB2 ASN 78 - HD2 LYS 31 lone 2 87 - 2 - HB2 ASN 85 - HD2 LYS 58 lone 1 65 - 2 - HB3 ASN 78 - HG13 ILE 67 lone 1 44 - 3 - HB3 ASN 108 - HD2 LYS 58 lone 1 65 - 2 - HB2 ASN 78 - HB2 GLN 50 lone 1 87 - 1 - HB3 ASN 78 - HD2 LYS 31 lone 1 55 - 1 - HB3 ASN 78 - HD3 LYS 31 lone 1 55 - 1 - HB2 ASN 85 - HB2 GLN 50 lone 1 60 - 1 - HB2 ASN 85 - HD2 LYS 31 lone 1 61 - 1 - HB2 ASN 85 - HD3 LYS 31 lone 1 61 - 1 - HB2 ASN 85 - HG13 ILE 67 lone 1 49 - 1 - HB3 ASN 78 - HB2 GLN 50 lone 0 55 - 1 - HB3 ASN 108 - HD3 LYS 31 lone 0 61 - 1 - HB3 ASN 108 - HD2 LYS 31 lone 0 61 - 1 - HB3 ASN 108 - HG13 ILE 67 lone 0 49 - 1 - HB3 ASN 108 - HB2 GLN 50 lone 0 60 - 1 - Peak 1813 from cnoeabs.peaks (3.00, 1.62, 28.83 ppm; 3.26 A): 1 out of 45 assignments used, quality = 1.00: * HE3 LYS 58 + HD2 LYS 58 OK 100 100 - 100 - 3.0=100 HE3 LYS 58 - HG13 ILE 67 OK 32 84 - 38 - 1843=4, 9554/2.1=3...(17) HB3 ASN 68 - HG13 ILE 67 OK 29 84 - 35 - 9768/3.0=5, 8443/3.2=4...(13) HB2 ASN 68 - HG13 ILE 67 OK 29 84 - 35 - 9768/3.0=5, 8443/3.2=4...(13) HE3 LYS 58 - HD3 LYS 31 OK 29 98 - 30 - 1843=3, 1844/3.0=3...(9) HE3 LYS 58 - HD2 LYS 31 OK 29 98 - 30 - 1843=3, 1844/3.0=3...(9) HD3 ARG 44 - HD2 LYS 58 OK 18 70 - 27 - 1824/1.8=3, 1.8/1307=2...(13) HD2 ARG 44 - HD2 LYS 58 OK 18 68 - 27 - 1824/1.8=3, 1.8/1307=2...(13) HB3 PHE 41 - HD2 LYS 58 OK 18 87 - 20 - 1824/1.8=3, 1835/3.0=2...(9) HE3 LYS 58 - HB2 GLN 50 OK 17 97 - 18 - 1843=2, 1.8/1812=2...(6) HB2 ASN 68 - HD2 LYS 58 OK 12 100 - 12 - 1824/1.8=2, ~1824=1, 1791/3.0=1 HB3 ASN 68 - HD2 LYS 58 OK 12 100 - 12 - 1824/1.8=2, ~1824=1, 1791/3.0=1 HB2 PHE 99 - HD2 LYS 58 OK 11 95 - 11 - 1824/1.8=2, 1791/3.0=1 HD3 ARG 44 - HD2 LYS 31 poor 10 65 - 15 - 1.8/1298=1, 1307=1...(5) HD3 ARG 44 - HD3 LYS 31 poor 10 65 - 15 - 1.8/1298=1, 1307=1...(5) HD2 ARG 44 - HD2 LYS 31 poor 9 63 - 15 - 1.8/1298=1, 1307=1...(5) HD2 ARG 44 - HD3 LYS 31 poor 9 63 - 15 - 1.8/1298=1, 1307=1...(5) HB2 TRP 60 - HD2 LYS 58 poor 9 61 - 15 - 5.3/10757=4, 1824/1.8=3...(4) HB2 TRP 60 - HG13 ILE 67 poor 8 45 - 17 - ~2117=2, ~2133=2...(11) HD3 ARG 44 - HG13 ILE 67 poor 6 52 - 11 - 8434/3.2=1, 9744/3.0=1 HB3 PHE 41 - HB2 GLN 50 lone 6 81 - 7 - 4.0/9232=1 HD2 ARG 44 - HG13 ILE 67 poor 5 50 - 11 - 8434/3.2=1, 9744/3.0=1 HD3 ARG 44 - HB2 GLN 50 lone 4 64 - 6 - HD2 ARG 44 - HB2 GLN 50 lone 3 62 - 6 - HB2 ASN 68 - HD2 LYS 31 lone 3 98 - 3 - HB2 ASN 68 - HD3 LYS 31 lone 3 98 - 3 - HB3 ASN 68 - HD2 LYS 31 lone 3 98 - 3 - HB3 ASN 68 - HD3 LYS 31 lone 3 98 - 3 - HB2 PHE 99 - HG13 ILE 67 lone 3 76 - 4 - ~9746=1 HB3 ASN 68 - HB2 GLN 50 lone 3 97 - 3 - HB2 ASN 68 - HB2 GLN 50 lone 3 97 - 3 - HB2 TRP 60 - HD2 LYS 31 lone 2 57 - 4 - 5.3/10757=1 HB2 TRP 60 - HD3 LYS 31 lone 2 57 - 4 - 5.3/10757=1 HB3 PHE 41 - HG13 ILE 67 lone 2 67 - 3 - HB3 PHE 41 - HD2 LYS 31 lone 2 82 - 2 - HB3 PHE 41 - HD3 LYS 31 lone 2 82 - 2 - HB2 PHE 99 - HD3 LYS 31 lone 1 91 - 1 - HB2 PHE 99 - HD2 LYS 31 lone 1 91 - 1 - HB2 PHE 99 - HB2 GLN 50 lone 1 90 - 1 - HB3 HIS 7 - HD2 LYS 58 lone 1 59 - 1 - HB2 TRP 60 - HB2 GLN 50 lone 1 56 - 1 - HB3 HIS 7 - HB2 GLN 50 lone 1 55 - 1 - HB3 HIS 7 - HG13 ILE 67 lone 1 44 - 1 - HB3 HIS 7 - HD3 LYS 31 lone 1 55 - 1 - HB3 HIS 7 - HD2 LYS 31 lone 1 55 - 1 - Peak 1815 from cnoeabs.peaks (7.01, 1.36, 28.83 ppm; 4.26 A): 3 out of 6 assignments used, quality = 0.97: * H LYS 58 + HD3 LYS 58 OK 91 100 - 91 - 5.5=46, 3.0/1816=17...(25) H ALA 57 + HD3 LYS 58 OK 41 73 - 56 - 4.5/6752=10, 6729/5.0=8...(17) H ILE 61 + HD3 LYS 58 OK 40 61 - 65 - 5.0/9551=14...(19) QD PHE 10 - HD3 LYS 58 OK 27 73 - 37 - 2.2/9573=6, 1782/3.0=4...(13) HE21 GLN 81 - HD3 LYS 58 OK 13 96 - 13 - 1782/3.0=2, 1837/3.0=1...(7) QE PHE 99 - HD3 LYS 58 OK 10 61 - 17 - ~10731=2, 4.5/1824=2...(7) Peak 1816 from cnoeabs.peaks (4.11, 1.36, 28.83 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.94: * HA LYS 58 + HD3 LYS 58 OK 94 100 - 94 - 5.0=60, 3.0/1817=15...(32) HA VAL 6 - HD3 LYS 58 OK 26 99 - 26 - 8667/3.0=6, 1783/3.0=5...(7) HA ASP 53 - HD3 LYS 58 OK 20 100 - 20 - 1783/3.0=4, 1761/3.6=3...(7) HA GLU 110 - HD3 LYS 58 OK 18 92 - 20 - 1783/3.0=3, 1794/3.0=3...(8) HB THR 8 - HD3 LYS 58 OK 15 85 - 17 - 1783/3.0=2, ~8691=2...(7) Peak 1817 from cnoeabs.peaks (0.35, 1.36, 28.83 ppm; 3.62 A): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + HD3 LYS 58 OK 99 100 - 99 - 3.6=99 QG2 ILE 61 + HD3 LYS 58 OK 80 98 - 82 - 3.3/9551=16...(34) QD2 LEU 55 + HD3 LYS 58 OK 55 92 - 60 - 9499/3.0=7, 1784/3.0=6...(26) Peak 1818 from cnoeabs.peaks (1.55, 1.36, 28.83 ppm; 3.49 A): 2 out of 15 assignments used, quality = 0.99: * HB3 LYS 58 + HD3 LYS 58 OK 96 100 - 96 - 3.6=89, 1.8/1817=14...(25) HG LEU 36 + HD3 LYS 58 OK 74 98 - 76 - 2.1/10873=20...(30) HG3 ARG 44 - HD3 LYS 58 OK 38 94 - 41 - 10903/3.0=3, 1289/1.8=3...(20) HG2 ARG 44 - HD3 LYS 58 OK 37 92 - 41 - 10903/3.0=3, 1289/1.8=3...(20) HB3 LEU 83 - HD3 LYS 58 OK 33 100 - 33 - 10544=5, 3.0/9565=3...(13) HD2 LYS 88 - HD3 LYS 58 OK 28 73 - 39 - 3.0/1823=6, 3.0/1823=5...(13) HD3 LYS 88 - HD3 LYS 58 OK 28 73 - 39 - 3.0/1823=6, 3.0/1823=5...(13) QB ALA 62 - HD3 LYS 58 OK 27 88 - 31 - 8392=9, 8393/3.6=5...(11) HB2 ARG 66 - HD3 LYS 58 OK 26 65 - 40 - 2.9/10441=4, 2.9/1819=4...(22) HB3 LEU 109 - HD3 LYS 58 OK 21 100 - 20 - 3013/3.0=2, 1.8/1820=2...(5) HG LEU 109 - HD3 LYS 58 OK 16 94 - 16 - 3.0/1820=1, 1785/3.0=1...(4) HG13 ILE 77 - HD3 LYS 58 OK 13 92 - 14 - 1785/3.0=1, 1763/3.6=1 HB3 LYS 84 - HD3 LYS 58 lone 6 68 - 9 - HG LEU 12 - HD3 LYS 58 lone 4 85 - 5 - QB ALA 73 - HD3 LYS 58 lone 2 81 - 3 - Peak 1819 from cnoeabs.peaks (1.28, 1.36, 28.83 ppm; 3.21 A): 2 out of 9 assignments used, quality = 1.00: * HG2 LYS 58 + HD3 LYS 58 OK 100 100 - 100 - 3.0=100 HB ILE 61 + HD3 LYS 58 OK 72 99 - 73 - 3.2/9551=13, 2.1/1817=9...(29) HG2 ARG 66 - HD3 LYS 58 OK 40 99 - 40 - 1.8/10441=4, 9711/3.6=4...(17) HG12 ILE 67 - HD3 LYS 58 OK 29 71 - 41 - 2.1/8431=4, 3.0/9757=3...(19) HB2 LYS 13 - HD3 LYS 58 OK 27 82 - 33 - 3.0/10441=4, 3.0/10441=4...(14) HG12 ILE 28 - HD3 LYS 58 OK 23 99 - 24 - 769/1.8=3, 1841/3.0=2...(9) HD2 LYS 52 - HD3 LYS 58 OK 13 63 - 21 - 1.8/10441=3, 2.9/9552=2, ~9556=1 HB3 LYS 98 - HD3 LYS 58 poor 8 79 - 10 - 1.8/10441=1, 4.2/9573=1 QB ALA 93 - HD3 LYS 58 lone 2 75 - 3 - Peak 1820 from cnoeabs.peaks (1.47, 1.36, 28.83 ppm; 3.07 A): 2 out of 12 assignments used, quality = 1.00: * HG3 LYS 58 + HD3 LYS 58 OK 100 100 - 100 - 3.0=100 HB2 LEU 36 + HD3 LYS 58 OK 59 99 - 59 - 3.1/10873=12...(28) HG2 PRO 43 - HD3 LYS 58 OK 37 97 - 38 - 1800=5, 1787/3.0=3...(19) HD2 LYS 13 - HD3 LYS 58 OK 32 98 - 33 - 3.0/10441=3, 3.0/10441=3...(13) HD3 LYS 13 - HD3 LYS 58 OK 32 98 - 33 - 3.0/10441=3, 3.0/10441=3...(13) QB ALA 57 - HD3 LYS 58 OK 31 85 - 37 - 9543/3.0=7, 3.7/6752=7...(13) HB2 LEU 109 - HD3 LYS 58 OK 16 99 - 16 - 1.8/1818=1, 1787/3.0=1 HB ILE 77 - HD3 LYS 58 OK 12 100 - 12 - 1787/3.0=1, 2435/3.6=1 QB ALA 45 - HD3 LYS 58 lone 8 100 - 8 - 8293/1.8=2 HB3 LEU 51 - HD3 LYS 58 lone 5 94 - 5 - HG LEU 70 - HD3 LYS 58 lone 5 59 - 8 - QB ALA 47 - HD3 LYS 58 lone 1 59 - 2 - Peak 1821 from cnoeabs.peaks (1.62, 1.36, 28.83 ppm; 2.50 A): 1 out of 13 assignments used, quality = 1.00: * HD2 LYS 58 + HD3 LYS 58 OK 100 100 - 100 - 1.8=100 HB2 LEU 55 - HD3 LYS 58 OK 29 95 - 30 - 3.1/1817=3, 3.0/9565=3...(12) HD3 LYS 31 - HD3 LYS 58 OK 25 100 - 25 - 3.0/861=2, 1811=2...(7) HD2 LYS 31 - HD3 LYS 58 OK 25 100 - 25 - 3.0/861=2, 1811=2...(7) HG13 ILE 67 - HD3 LYS 58 OK 23 88 - 26 - 2.1/8431=2, 1811=2...(8) HB3 PRO 43 - HD3 LYS 58 OK 19 92 - 21 - 2.3/1820=2, ~1221=1...(4) HB3 LYS 13 - HD3 LYS 58 OK 18 91 - 19 - 3.0/10441=2, 3.0/10441=2...(7) HB2 ARG 44 - HD3 LYS 58 OK 17 100 - 17 - 10899/3.0=2, ~1271=1...(5) HB2 GLN 50 - HD3 LYS 58 OK 14 100 - 14 - 3.0/9565=1, 1811=1 HB ILE 28 - HD3 LYS 58 OK 14 100 - 14 - 755/3.0=1, 3.0/1819=1 HB2 ARG 66 - HD3 LYS 58 OK 13 73 - 18 - 2.9/10441=2, 2.9/1819=2 HB ILE 11 - HD3 LYS 58 lone 6 99 - 6 - HB2 LEU 70 - HD3 LYS 58 lone 5 96 - 5 - Peak 1822 from cnoeabs.peaks (1.36, 1.36, 28.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 58 + HD3 LYS 58 OK 100 100 - 100 Peak 1823 from cnoeabs.peaks (2.86, 1.36, 28.83 ppm; 3.57 A): 1 out of 7 assignments used, quality = 1.00: * HE2 LYS 58 + HD3 LYS 58 OK 100 100 - 100 - 3.0=100 HE2 LYS 88 - HD3 LYS 58 OK 44 96 - 46 - 1790/3.0=6, 1845/3.0=5...(19) HE3 LYS 88 - HD3 LYS 58 OK 42 92 - 46 - 1790/3.0=5, 1845/3.0=4...(19) HB2 ASN 78 - HD3 LYS 58 poor 10 92 - 10 - 1845/3.0=1, 1790/3.0=1 HB3 ASN 78 - HD3 LYS 58 lone 5 59 - 9 - HB2 ASN 85 - HD3 LYS 58 lone 2 65 - 2 - HB3 ASN 108 - HD3 LYS 58 lone 1 65 - 1 - Peak 1824 from cnoeabs.peaks (3.00, 1.36, 28.83 ppm; 3.38 A): 1 out of 9 assignments used, quality = 1.00: * HE3 LYS 58 + HD3 LYS 58 OK 100 100 - 100 - 3.0=100 HB3 PHE 41 - HD3 LYS 58 OK 19 87 - 22 - 1844=3, 1835/3.0=2...(10) HD3 ARG 44 - HD3 LYS 58 OK 18 70 - 26 - 3.0/1818=2, 3.0/1818=2...(13) HD2 ARG 44 - HD3 LYS 58 OK 18 68 - 26 - 3.0/1818=2, 3.0/1818=2...(13) HB2 TRP 60 - HD3 LYS 58 OK 16 61 - 26 - 5.3/10758=8, 6.5/9574=4...(8) HB2 ASN 68 - HD3 LYS 58 OK 14 100 - 14 - 3.5/9770=1, 3.8/9760=1...(4) HB3 ASN 68 - HD3 LYS 58 OK 14 100 - 14 - 3.5/9770=1, 3.8/9760=1...(4) HB2 PHE 99 - HD3 LYS 58 OK 12 95 - 12 - 3.3/9573=1, 1791/3.0=1, ~10731=1 HB3 HIS 7 - HD3 LYS 58 lone 1 59 - 1 - Peak 1826 from cnoeabs.peaks (7.01, 2.86, 42.32 ppm; 5.37 A): 2 out of 18 assignments used, quality = 0.95: * H LYS 58 + HE2 LYS 58 OK 91 100 - 92 - 7.0=46, 6752/3.0=20...(20) H ALA 57 + HE2 LYS 58 OK 45 73 - 62 - 4.5/6753=14, 6729/6.1=9...(16) H ILE 61 - HE2 LYS 58 OK 31 61 - 51 - 4.0/1828=10, 1815/3.0=8...(11) QD PHE 10 - HE2 LYS 58 OK 31 73 - 42 - ~9573=6, 1815/3.0=5...(13) H LYS 58 - HE2 LYS 88 OK 29 61 - 48 - 6753=10, 6753/1.8=8...(12) H LYS 58 - HE3 LYS 88 OK 27 58 - 47 - 6753=10, 6753/1.8=9...(12) HE21 GLN 81 - HE2 LYS 58 OK 17 96 - 17 - 1837/1.8=3, 1815/3.0=3...(7) QE PHE 99 - HE2 LYS 58 OK 12 61 - 19 - ~10157=2, ~10157=2...(7) H ALA 57 - HE2 LYS 88 poor 6 38 - 17 - 4.5/6753=6, 3.6/9526=3 H ALA 57 - HE3 LYS 88 poor 6 35 - 16 - 4.5/6753=6, 3.6/9526=3 QD PHE 10 - HE2 LYS 88 lone 3 38 - 8 - QD PHE 10 - HE3 LYS 88 lone 3 35 - 8 - H ILE 61 - HE2 LYS 88 lone 2 31 - 7 - HE21 GLN 81 - HE2 LYS 88 lone 2 55 - 4 - H ILE 61 - HE3 LYS 88 lone 2 28 - 7 - HE21 GLN 81 - HE3 LYS 88 lone 2 52 - 4 - QE PHE 99 - HE2 LYS 88 lone 1 31 - 5 - QE PHE 99 - HE3 LYS 88 lone 1 28 - 5 - Peak 1828 from cnoeabs.peaks (0.35, 2.86, 42.32 ppm; 3.84 A): 3 out of 9 assignments used, quality = 0.98: * HB2 LYS 58 + HE2 LYS 58 OK 86 100 - 86 - 4.8=51, 3.0/1790=14...(23) QG2 ILE 61 + HE2 LYS 58 OK 69 98 - 70 - 1817/3.0=11, 1839/1.8=10...(25) QD2 LEU 55 + HE2 LYS 58 OK 50 92 - 55 - 9499=11, 1839/1.8=7...(22) HB2 LYS 58 - HE2 LYS 88 OK 25 61 - 41 - 3.0/1790=6, 3.6/1823=6...(15) HB2 LYS 58 - HE3 LYS 88 OK 23 58 - 40 - 3.0/1790=6, 3.6/1823=5...(15) QD2 LEU 55 - HE2 LYS 88 poor 9 51 - 17 - 9499=3, 9499/1.8=3...(6) QD2 LEU 55 - HE3 LYS 88 poor 8 48 - 16 - 9499/1.8=3, 9499=3...(6) QG2 ILE 61 - HE2 LYS 88 lone 5 57 - 9 - QG2 ILE 61 - HE3 LYS 88 lone 5 53 - 9 - Peak 1829 from cnoeabs.peaks (1.55, 2.86, 42.32 ppm; 3.22 A): 4 out of 45 assignments used, quality = 0.95: * HB3 LYS 58 + HE2 LYS 58 OK 68 100 - 68 - 4.8=30, 3.0/1790=10...(19) HG LEU 36 + HE2 LYS 58 OK 63 98 - 65 - 2.1/8243=12, ~8242=9...(22) HD2 LYS 88 + HE2 LYS 88 OK 38 38 - 100 - 3.0=100 HD3 LYS 88 + HE2 LYS 88 OK 38 38 - 100 - 3.0=100 HD2 LYS 88 - HE3 LYS 88 OK 35 35 - 100 - 3.0=100 HD3 LYS 88 - HE3 LYS 88 OK 35 35 - 100 - 3.0=100 HG3 ARG 44 - HE2 LYS 58 OK 29 94 - 31 - 10903/1.8=4, ~10903=3...(13) HG2 ARG 44 - HE2 LYS 58 OK 28 92 - 31 - 10903/1.8=4, ~10903=3...(13) HB3 LEU 83 - HE2 LYS 88 OK 24 61 - 39 - 3.1/10578=8, ~10578=5...(15) HB3 LEU 83 - HE3 LYS 88 OK 22 57 - 39 - 3.1/10578=8, ~10578=5...(15) HD3 LYS 88 - HE2 LYS 58 OK 18 73 - 24 - ~1845=2, 1840/1.8=2...(11) HD2 LYS 88 - HE2 LYS 58 OK 18 73 - 24 - ~1845=2, 1840/1.8=2...(11) HB3 LEU 83 - HE2 LYS 58 OK 18 100 - 18 - 10544/3.0=2, 3.1/10578=2...(7) HB3 LYS 58 - HE2 LYS 88 OK 17 61 - 27 - 3.0/1790=5, 3.6/1823=4...(10) HB3 LYS 58 - HE3 LYS 88 OK 15 58 - 27 - 3.0/1790=4, 3.6/1823=4...(10) QB ALA 62 - HE2 LYS 58 OK 13 88 - 15 - 8392/3.0=5, 8393/4.8=3...(4) HB2 ARG 66 - HE2 LYS 58 OK 13 65 - 20 - 2.9/1830=2, ~9556=2...(9) HB3 LEU 109 - HE2 LYS 58 OK 13 100 - 12 - 3013/3.9=1, 1840/1.8=1 HG LEU 109 - HE2 LYS 58 lone 9 94 - 10 - 9167/1.8=1 HG LEU 36 - HE2 LYS 88 poor 8 57 - 13 - 2.1/8243=3, 2.1/9166=2...(6) HG LEU 36 - HE3 LYS 88 poor 7 53 - 13 - 2.1/8243=3, 2.1/9166=2...(6) HB2 ARG 66 - HE2 LYS 88 poor 7 33 - 21 - ~2050=2, ~2059=2...(10) HB2 ARG 66 - HE3 LYS 88 poor 6 31 - 21 - ~2050=2, ~2059=2...(10) HB3 LYS 84 - HE2 LYS 88 poor 6 34 - 18 - ~3219=1, 3441/3.8=1, 3231/3.8=1 HG13 ILE 77 - HE2 LYS 58 lone 6 92 - 7 - HB3 LYS 84 - HE3 LYS 88 poor 6 32 - 18 - ~3219=1, 3442/3.8=1, 3231/3.8=1 HG LEU 12 - HE2 LYS 88 poor 5 46 - 10 - HG LEU 12 - HE3 LYS 88 poor 4 43 - 10 - HB3 LYS 84 - HE2 LYS 58 lone 3 68 - 5 - HG13 ILE 77 - HE2 LYS 88 lone 3 51 - 6 - ~10084=1, ~10085=1 HG13 ILE 77 - HE3 LYS 88 lone 3 48 - 6 - ~10084=1, ~10085=1 HG LEU 12 - HE2 LYS 58 lone 3 85 - 3 - HB3 LEU 109 - HE2 LYS 88 lone 2 61 - 3 - HB3 LEU 109 - HE3 LYS 88 lone 2 57 - 3 - HG LEU 109 - HE2 LYS 88 lone 2 53 - 3 - HG LEU 109 - HE3 LYS 88 lone 2 50 - 3 - QB ALA 73 - HE2 LYS 58 lone 1 81 - 2 - QB ALA 62 - HE2 LYS 88 lone 1 48 - 2 - QB ALA 62 - HE3 LYS 88 lone 1 45 - 2 - QB ALA 73 - HE2 LYS 88 lone 1 43 - 2 - QB ALA 73 - HE3 LYS 88 lone 1 40 - 2 - HG3 ARG 44 - HE2 LYS 88 lone 1 53 - 1 - HG2 ARG 44 - HE2 LYS 88 lone 1 51 - 1 - HG3 ARG 44 - HE3 LYS 88 lone 1 50 - 1 - HG2 ARG 44 - HE3 LYS 88 lone 1 48 - 1 - Peak 1830 from cnoeabs.peaks (1.28, 2.86, 42.32 ppm; 3.46 A): 3 out of 27 assignments used, quality = 0.95: * HG2 LYS 58 + HE2 LYS 58 OK 85 100 - 85 - 3.9=68, 1841/1.8=9...(17) HB ILE 61 + HE2 LYS 58 OK 58 99 - 58 - 2.1/1828=7, 1819/3.0=7...(21) HG2 ARG 66 + HE2 LYS 58 OK 30 99 - 30 - 1819/3.0=4, 1841/1.8=4...(10) HG2 LYS 58 - HE2 LYS 88 OK 27 61 - 45 - 1790=8, 1790/1.8=6...(16) HG12 ILE 67 - HE2 LYS 58 OK 26 71 - 37 - 1841/1.8=3, 1.8/1812=3...(17) HG2 LYS 58 - HE3 LYS 88 OK 25 58 - 44 - 1790=8, 1790/1.8=7...(16) HG12 ILE 28 - HE2 LYS 58 OK 21 99 - 21 - 1841/1.8=3, ~9555=3...(9) HB2 LYS 13 - HE2 LYS 58 OK 18 82 - 21 - 1819/3.0=2, 255/3.0=2...(12) HG2 ARG 66 - HE2 LYS 88 OK 16 59 - 27 - 2059/1.8=5, ~2068=3...(11) HG2 ARG 66 - HE3 LYS 88 OK 15 55 - 27 - 2059/1.8=4, 2059=3...(11) HD2 LYS 52 - HE2 LYS 58 OK 11 63 - 17 - ~9556=2, ~10441=1...(6) HB3 LYS 98 - HE2 LYS 58 lone 5 79 - 6 - HB ILE 61 - HE2 LYS 88 lone 3 60 - 5 - HB ILE 61 - HE3 LYS 88 lone 2 56 - 4 - HG12 ILE 28 - HE2 LYS 88 lone 2 58 - 3 - HG12 ILE 28 - HE3 LYS 88 lone 2 54 - 3 - QB ALA 93 - HE2 LYS 58 lone 2 75 - 2 - HG12 ILE 67 - HE2 LYS 88 lone 2 37 - 4 - HD2 LYS 52 - HE2 LYS 88 lone 1 32 - 4 - HG12 ILE 67 - HE3 LYS 88 lone 1 34 - 4 - HD2 LYS 52 - HE3 LYS 88 lone 1 30 - 4 - HB2 LYS 13 - HE2 LYS 88 lone 1 44 - 3 - HB3 LYS 98 - HE2 LYS 88 lone 1 41 - 2 - HB2 LYS 13 - HE3 LYS 88 lone 1 41 - 3 - HB3 LYS 98 - HE3 LYS 88 lone 1 39 - 2 - QB ALA 93 - HE2 LYS 88 lone 1 39 - 2 - QB ALA 93 - HE3 LYS 88 lone 1 36 - 2 - Peak 1831 from cnoeabs.peaks (1.47, 2.86, 42.32 ppm; 3.34 A): 2 out of 36 assignments used, quality = 0.93: * HG3 LYS 58 + HE2 LYS 58 OK 82 100 - 82 - 3.9=62, 1.8/1790=13...(19) HB2 LEU 36 + HE2 LYS 58 OK 61 99 - 61 - 3.1/8243=10, 3.1/9166=8...(24) HG3 LYS 58 - HE2 LYS 88 OK 25 61 - 41 - 1.8/1790=6, 3.0/1823=5...(13) HG2 PRO 43 - HE2 LYS 58 OK 25 97 - 26 - 1800/3.0=3, 1801=3...(10) QB ALA 57 - HE2 LYS 58 OK 24 85 - 28 - 3.7/6753=6, 9543/3.9=6...(10) HG3 LYS 58 - HE3 LYS 88 OK 23 58 - 40 - 1.8/1790=6, 3.0/1823=5...(13) HD2 LYS 13 - HE2 LYS 58 OK 22 98 - 23 - 1820/3.0=3, 1842/1.8=3...(9) HD3 LYS 13 - HE2 LYS 58 OK 22 98 - 23 - 1820/3.0=3, 1842/1.8=3...(9) HB2 LEU 109 - HE2 LYS 58 OK 12 99 - 12 - 1842/1.8=1, 1820/3.0=1 HB ILE 77 - HE2 LYS 58 lone 9 100 - 9 - 1787/3.9=1, 1820/3.0=1 HB2 LEU 36 - HE2 LYS 88 poor 7 60 - 12 - 3.1/8243=2, 3.1/9166=2...(5) QB ALA 45 - HE2 LYS 58 lone 7 100 - 7 - 8293/3.0=2 HB2 LEU 36 - HE3 LYS 88 poor 7 56 - 12 - 3.1/8243=2, 3.1/9166=2...(5) HG2 PRO 43 - HE2 LYS 88 lone 4 56 - 7 - HB3 LEU 51 - HE2 LYS 58 lone 4 94 - 4 - HG2 PRO 43 - HE3 LYS 88 lone 3 53 - 6 - HG LEU 70 - HE2 LYS 58 lone 3 59 - 5 - HB ILE 77 - HE2 LYS 88 lone 3 61 - 5 - HB ILE 77 - HE3 LYS 88 lone 2 57 - 4 - QB ALA 57 - HE2 LYS 88 lone 2 46 - 5 - 3.7/6753=3 QB ALA 57 - HE3 LYS 88 lone 2 43 - 5 - 3.7/6753=2 HB2 LEU 109 - HE2 LYS 88 lone 2 58 - 3 - HB2 LEU 109 - HE3 LYS 88 lone 2 54 - 3 - QB ALA 47 - HE2 LYS 58 lone 1 59 - 2 - HD2 LYS 13 - HE2 LYS 88 lone 1 58 - 2 - HD3 LYS 13 - HE2 LYS 88 lone 1 58 - 2 - QB ALA 45 - HE2 LYS 88 lone 1 61 - 2 - HD2 LYS 13 - HE3 LYS 88 lone 1 54 - 2 - HD3 LYS 13 - HE3 LYS 88 lone 1 54 - 2 - QB ALA 45 - HE3 LYS 88 lone 1 57 - 2 - HB3 LEU 51 - HE2 LYS 88 lone 1 53 - 1 - HB3 LEU 51 - HE3 LYS 88 lone 1 50 - 1 - HG LEU 70 - HE2 LYS 88 lone 0 29 - 1 - QB ALA 47 - HE2 LYS 88 lone 0 29 - 1 - HG LEU 70 - HE3 LYS 88 lone 0 27 - 1 - QB ALA 47 - HE3 LYS 88 lone 0 27 - 1 - Peak 1832 from cnoeabs.peaks (1.62, 2.86, 42.32 ppm; 3.38 A): 1 out of 39 assignments used, quality = 1.00: * HD2 LYS 58 + HE2 LYS 58 OK 100 100 - 100 - 3.0=100 HB2 LEU 55 - HE2 LYS 58 OK 40 95 - 43 - 3.1/9499=7, ~9498=3...(17) HG13 ILE 67 - HE2 LYS 58 OK 33 88 - 37 - 1812=4, 1843/1.8=3...(17) HD3 LYS 31 - HE2 LYS 58 OK 30 100 - 30 - 1812=3, 1821/3.0=3...(12) HD2 LYS 31 - HE2 LYS 58 OK 30 100 - 30 - 1812=3, 1821/3.0=3...(12) HD2 LYS 58 - HE2 LYS 88 OK 28 61 - 46 - 1.8/1823=7, 3.0/1790=5...(19) HB2 ARG 44 - HE2 LYS 58 OK 26 100 - 27 - 10899/1.8=4, ~10902=3...(9) HD2 LYS 58 - HE3 LYS 88 OK 26 58 - 45 - 1.8/1823=7, 3.0/1790=5...(19) HB3 PRO 43 - HE2 LYS 58 OK 23 92 - 25 - 2.3/1801=3, 1821/3.0=2...(12) HB ILE 28 - HE2 LYS 58 OK 21 100 - 21 - 2.1/9053=2, 755/3.9=2...(9) HB2 GLN 50 - HE2 LYS 58 OK 19 100 - 19 - 1.8/9557=2, 1812=2...(7) HB3 LYS 13 - HE2 LYS 58 OK 18 91 - 20 - 265/3.9=2, 1821/3.0=2...(10) HB2 ARG 66 - HE2 LYS 58 OK 15 73 - 21 - 2.9/1830=2, ~9556=2...(8) HB2 ARG 66 - HE2 LYS 88 poor 9 38 - 23 - ~2050=2, ~2059=2...(10) HB ILE 11 - HE2 LYS 58 lone 8 99 - 8 - HB2 ARG 66 - HE3 LYS 88 poor 8 35 - 23 - ~2050=2, ~2059=2...(10) HB2 LEU 70 - HE2 LYS 58 lone 7 96 - 7 - HB2 LEU 55 - HE2 LYS 88 poor 6 54 - 11 - 3.1/9499=2, ~9499=1, ~11010=1 HB2 LEU 55 - HE3 LYS 88 poor 5 50 - 11 - 3.1/9499=2, ~9499=1...(4) HD3 LYS 31 - HE2 LYS 88 lone 5 61 - 9 - HD2 LYS 31 - HE2 LYS 88 lone 5 61 - 9 - HD2 LYS 31 - HE3 LYS 88 lone 5 57 - 9 - HD3 LYS 31 - HE3 LYS 88 lone 5 57 - 9 - HB2 GLN 50 - HE2 LYS 88 lone 4 61 - 7 - HB2 GLN 50 - HE3 LYS 88 lone 4 57 - 7 - HB3 PRO 43 - HE2 LYS 88 lone 3 51 - 6 - ~10084=1 HB3 PRO 43 - HE3 LYS 88 lone 3 48 - 6 - ~10084=1 HG13 ILE 67 - HE2 LYS 88 lone 2 48 - 5 - HB ILE 28 - HE2 LYS 88 lone 2 61 - 4 - HG13 ILE 67 - HE3 LYS 88 lone 2 45 - 5 - HB ILE 28 - HE3 LYS 88 lone 2 58 - 4 - HB ILE 11 - HE2 LYS 88 lone 2 59 - 3 - HB3 LYS 13 - HE2 LYS 88 lone 2 50 - 3 - HB ILE 11 - HE3 LYS 88 lone 1 55 - 3 - HB3 LYS 13 - HE3 LYS 88 lone 1 47 - 3 - HB2 LEU 70 - HE2 LYS 88 lone 1 55 - 2 - HB2 LEU 70 - HE3 LYS 88 lone 1 52 - 2 - HB2 ARG 44 - HE2 LYS 88 lone 1 61 - 2 - HB2 ARG 44 - HE3 LYS 88 lone 1 58 - 2 - Peak 1833 from cnoeabs.peaks (1.36, 2.86, 42.32 ppm; 3.22 A): 1 out of 30 assignments used, quality = 1.00: * HD3 LYS 58 + HE2 LYS 58 OK 100 100 - 100 - 3.0=100 HB2 LYS 88 - HE2 LYS 88 OK 32 40 - 80 - 4.8=30, 3.0/3443=9...(38) HB2 LYS 88 - HE3 LYS 88 OK 30 37 - 80 - 4.8=30, 3.0/3443=9...(38) HG3 LYS 31 - HE2 LYS 58 OK 28 99 - 28 - 1844/1.8=4, 873/3.0=3...(10) HD3 LYS 58 - HE2 LYS 88 OK 27 61 - 43 - 1823=8, 1823/1.8=6...(16) HD3 LYS 58 - HE3 LYS 88 OK 25 58 - 43 - 1823=7, 1823/1.8=6...(16) HG LEU 83 - HE2 LYS 88 OK 24 59 - 40 - 2.1/10578=11, ~10578=7...(12) HG LEU 83 - HE3 LYS 88 OK 22 55 - 40 - 2.1/10578=11, ~10578=7...(11) HG LEU 83 - HE2 LYS 58 OK 18 99 - 18 - 2.1/10578=3, 1844/1.8=2...(5) HB2 LYS 88 - HE2 LYS 58 OK 13 77 - 17 - 1844/1.8=2, 3.0/3443=2...(6) HG3 LYS 84 - HE2 LYS 88 OK 12 56 - 22 - 3437/3.8=2, ~3483=2...(8) HD3 LYS 84 - HE2 LYS 88 OK 12 59 - 20 - 3437/3.8=2, ~3483=1...(8) HG3 LYS 84 - HE3 LYS 88 OK 11 53 - 22 - 3437/3.8=2, ~3483=2...(8) HD3 LYS 84 - HE3 LYS 88 OK 11 55 - 20 - 3437/3.8=2, ~3483=1...(8) QB ALA 64 - HE2 LYS 58 OK 10 97 - 11 - 1844/1.8=2, 1789/3.9=1 HB3 LYS 52 - HE2 LYS 58 poor 9 70 - 13 - 1844/1.8=1 HG3 LYS 84 - HE2 LYS 58 lone 8 97 - 8 - 1844/1.8=1 HG3 LYS 31 - HE2 LYS 88 poor 8 59 - 13 - 870/4.8=3, 871/4.8=1 HD3 LYS 84 - HE2 LYS 58 lone 7 99 - 7 - 1844/1.8=1 HG3 LYS 31 - HE3 LYS 88 poor 7 55 - 13 - 870/4.8=3, 871/4.8=1 HG LEU 17 - HE2 LYS 58 lone 5 90 - 5 - HB3 LYS 52 - HE2 LYS 88 lone 2 35 - 4 - QB ALA 64 - HE2 LYS 88 lone 2 56 - 3 - HB3 LYS 52 - HE3 LYS 88 lone 1 33 - 4 - QB ALA 64 - HE3 LYS 88 lone 1 53 - 3 - HG LEU 17 - HE2 LYS 88 lone 1 49 - 3 - HG LEU 17 - HE3 LYS 88 lone 1 46 - 3 - QB ALA 3 - HE2 LYS 58 lone 1 87 - 1 - QB ALA 3 - HE2 LYS 88 lone 0 47 - 1 - QB ALA 3 - HE3 LYS 88 lone 0 44 - 1 - Peak 1834 from cnoeabs.peaks (2.86, 2.86, 42.32 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 58 + HE2 LYS 58 OK 100 100 - 100 HE2 LYS 88 + HE2 LYS 88 OK 55 55 - 100 HE3 LYS 88 + HE3 LYS 88 OK 48 48 - 100 Peak 1835 from cnoeabs.peaks (3.00, 2.86, 42.32 ppm; 2.40 A): 1 out of 27 assignments used, quality = 1.00: * HE3 LYS 58 + HE2 LYS 58 OK 100 100 - 100 - 1.8=100 HE3 LYS 58 - HE2 LYS 88 OK 14 61 - 23 - 1845=6, 1845/1.8=3...(7) HE3 LYS 58 - HE3 LYS 88 OK 13 58 - 22 - 1845=6, 1845/1.8=4...(7) HB3 PHE 41 - HE2 LYS 58 poor 10 87 - 11 - 1845=3, 1824/3.0=1, ~1151=1 HD3 ARG 44 - HE2 LYS 58 lone 7 70 - 10 - 1824/3.0=1 HD2 ARG 44 - HE2 LYS 58 lone 7 68 - 10 - 1824/3.0=1 HB2 PHE 99 - HE2 LYS 58 lone 4 95 - 4 - HB2 ASN 68 - HE2 LYS 58 lone 4 100 - 4 - HB3 ASN 68 - HE2 LYS 58 lone 4 100 - 4 - HB2 TRP 60 - HE2 LYS 58 lone 4 61 - 6 - 5.3/10759=2 HB3 ASN 68 - HE2 LYS 88 lone 1 61 - 1 - HB2 ASN 68 - HE2 LYS 88 lone 1 61 - 1 - HB2 ASN 68 - HE3 LYS 88 lone 1 58 - 1 - HB3 ASN 68 - HE3 LYS 88 lone 1 58 - 1 - HB3 PHE 41 - HE2 LYS 88 lone 0 47 - 1 - HB3 PHE 41 - HE3 LYS 88 lone 0 44 - 1 - HB2 TRP 60 - HE2 LYS 88 lone 0 31 - 1 - HB2 TRP 60 - HE3 LYS 88 lone 0 28 - 1 - HB2 PHE 99 - HE2 LYS 88 lone 0 54 - 1 - HB2 PHE 99 - HE3 LYS 88 lone 0 50 - 1 - HB3 HIS 7 - HE2 LYS 58 lone 0 59 - 0 - HD3 ARG 44 - HE2 LYS 88 lone 0 35 - 1 - HD2 ARG 44 - HE2 LYS 88 lone 0 34 - 1 - HD3 ARG 44 - HE3 LYS 88 lone 0 33 - 1 - HD2 ARG 44 - HE3 LYS 88 lone 0 32 - 1 - HB3 HIS 7 - HE2 LYS 88 lone 0 29 - 0 - HB3 HIS 7 - HE3 LYS 88 lone 0 27 - 0 - Peak 1837 from cnoeabs.peaks (7.01, 3.00, 42.32 ppm; 5.03 A): 3 out of 12 assignments used, quality = 0.96: * H LYS 58 + HE3 LYS 58 OK 90 100 - 90 - 7.0=38, 6753/1.8=20...(21) H ALA 57 + HE3 LYS 58 OK 36 73 - 50 - 6729/6.1=8, 9539/3.9=8...(11) H ILE 61 + HE3 LYS 58 OK 34 61 - 55 - 4.0/1839=10, 5.0/9553=9...(15) QD PHE 10 - HE3 LYS 58 OK 30 73 - 41 - 1815/3.0=5, ~9573=5...(13) H LYS 58 - HB3 PHE 41 OK 16 78 - 20 - ~10752=3, 5.5/1824=2...(8) HE21 GLN 81 - HE3 LYS 58 OK 15 96 - 15 - 1815/3.0=2, 1826/1.8=2...(7) QE PHE 99 - HE3 LYS 58 OK 11 61 - 18 - 2.2/10157=3, 1815/3.0=2...(7) H ILE 61 - HB3 PHE 41 poor 8 41 - 20 - 6790/2.5=4, 4.0/1839=3...(6) QE PHE 99 - HB3 PHE 41 poor 6 41 - 14 - 2.2/10157=3, 4.5/3801=2...(4) H ALA 57 - HB3 PHE 41 lone 4 50 - 8 - 6737/1.8=2 QD PHE 10 - HB3 PHE 41 lone 3 50 - 6 - HE21 GLN 81 - HB3 PHE 41 lone 2 71 - 3 - Peak 1839 from cnoeabs.peaks (0.35, 3.00, 42.32 ppm; 4.01 A): 3 out of 6 assignments used, quality = 0.99: * HB2 LYS 58 + HE3 LYS 58 OK 90 100 - 90 - 4.8=58, 1817/3.0=14...(29) QG2 ILE 61 + HE3 LYS 58 OK 73 98 - 75 - 1817/3.0=11, 1828/1.8=10...(26) QD2 LEU 55 + HE3 LYS 58 OK 54 92 - 59 - 9499/1.8=11, 1817/3.0=8...(23) QG2 ILE 61 - HB3 PHE 41 OK 21 73 - 29 - 8382/2.5=7, 1922/4.0=4...(10) HB2 LYS 58 - HB3 PHE 41 OK 14 78 - 18 - 3.6/1824=3, 3.0/1791=2...(7) QD2 LEU 55 - HB3 PHE 41 lone 5 66 - 7 - 8258/9186=1 Peak 1840 from cnoeabs.peaks (1.55, 3.00, 42.32 ppm; 3.48 A): 3 out of 30 assignments used, quality = 0.95: * HB3 LYS 58 + HE3 LYS 58 OK 77 100 - 77 - 4.8=38, 1.8/1839=10...(20) HG LEU 36 + HE3 LYS 58 OK 70 98 - 72 - 2.1/8242=17, 9167=10...(24) HG3 ARG 44 + HE3 LYS 58 OK 33 94 - 36 - 10903=5, 1.8/10903=4...(14) HG2 ARG 44 - HE3 LYS 58 OK 33 92 - 35 - 10903=5, 1.8/10903=4...(13) HD3 LYS 88 - HE3 LYS 58 OK 24 73 - 33 - 3.0/1845=4, 3.0/1845=4...(11) HD2 LYS 88 - HE3 LYS 58 OK 24 73 - 33 - 3.0/1845=4, 3.0/1845=4...(11) HB3 LEU 83 - HE3 LYS 58 OK 21 100 - 21 - 10544/3.0=3, 3.0/1844=2...(9) HG3 ARG 44 - HB3 PHE 41 OK 19 68 - 29 - 10903=4, 2.9/10899=4...(11) HG2 ARG 44 - HB3 PHE 41 OK 19 66 - 29 - 10903=4, 2.9/10899=4...(11) HB2 ARG 66 - HE3 LYS 58 OK 18 65 - 28 - 2.9/9556=4, 2.9/1841=3...(9) HB3 LEU 109 - HE3 LYS 58 OK 16 100 - 16 - 3013/3.9=2, 1.8/1842=2...(5) QB ALA 62 - HE3 LYS 58 OK 16 88 - 18 - 8392/3.0=6, 8393/4.8=3...(4) HG LEU 109 - HE3 LYS 58 OK 12 94 - 13 - 9167=1, 3.0/1842=1 HG LEU 36 - HB3 PHE 41 OK 11 73 - 16 - 2.1/8242=4, 9167=2...(5) HB3 LYS 58 - HB3 PHE 41 poor 10 78 - 13 - 3.6/1824=2, 3.0/1791=2...(6) QB ALA 62 - HB3 PHE 41 poor 8 62 - 13 - 8386/2.5=3, ~9642=2...(4) HG13 ILE 77 - HE3 LYS 58 lone 8 92 - 9 - HB3 LYS 84 - HE3 LYS 58 lone 4 68 - 7 - HG LEU 12 - HE3 LYS 58 lone 4 85 - 4 - HB2 ARG 66 - HB3 PHE 41 lone 2 44 - 4 - QB ALA 73 - HE3 LYS 58 lone 2 81 - 2 - HB3 LEU 109 - HB3 PHE 41 lone 1 78 - 2 - HG LEU 109 - HB3 PHE 41 lone 1 68 - 2 - HG LEU 12 - HB3 PHE 41 lone 1 60 - 2 - HB3 LEU 83 - HB3 PHE 41 lone 1 77 - 1 - HB3 LYS 84 - HB3 PHE 41 lone 1 45 - 2 - HG13 ILE 77 - HB3 PHE 41 lone 1 66 - 1 - QB ALA 73 - HB3 PHE 41 lone 1 56 - 1 - HD2 LYS 88 - HB3 PHE 41 lone 1 50 - 1 - HD3 LYS 88 - HB3 PHE 41 lone 1 50 - 1 - Peak 1841 from cnoeabs.peaks (1.28, 3.00, 42.32 ppm; 3.64 A): 2 out of 18 assignments used, quality = 0.97: * HG2 LYS 58 + HE3 LYS 58 OK 92 100 - 92 - 3.9=79, 1790/1.8=16...(18) HB ILE 61 + HE3 LYS 58 OK 63 99 - 64 - 2.1/1839=8, 1819/3.0=7...(21) HG2 ARG 66 - HE3 LYS 58 OK 35 99 - 36 - 1.8/9556=5, 1819/3.0=4...(10) HG12 ILE 67 - HE3 LYS 58 OK 31 71 - 44 - 2.1/9554=4, 3.0/9744=4...(20) HG12 ILE 28 - HE3 LYS 58 OK 25 99 - 26 - 1.8/9555=4, 769/3.0=2...(10) HB2 LYS 13 - HE3 LYS 58 OK 23 82 - 28 - 3.0/9556=3, 3.0/9556=3...(12) HB ILE 61 - HB3 PHE 41 OK 16 76 - 21 - ~8382=3, 1914/4.0=3...(9) HD2 LYS 52 - HE3 LYS 58 OK 14 63 - 21 - 1.8/9556=3, 2.9/9554=2...(6) HG2 LYS 58 - HB3 PHE 41 OK 12 78 - 16 - 3.0/1824=3, 1791=2...(6) HB3 LYS 98 - HE3 LYS 58 lone 6 79 - 8 - 1.8/9556=1 HG2 ARG 66 - HB3 PHE 41 lone 3 75 - 5 - HG12 ILE 28 - HB3 PHE 41 lone 2 74 - 3 - QB ALA 93 - HE3 LYS 58 lone 2 75 - 2 - HG12 ILE 67 - HB3 PHE 41 lone 2 48 - 3 - HB2 LYS 13 - HB3 PHE 41 lone 1 57 - 2 - HD2 LYS 52 - HB3 PHE 41 lone 1 42 - 3 - HB3 LYS 98 - HB3 PHE 41 lone 1 54 - 1 - QB ALA 93 - HB3 PHE 41 lone 0 51 - 1 - Peak 1842 from cnoeabs.peaks (1.47, 3.00, 42.32 ppm; 3.44 A): 2 out of 24 assignments used, quality = 0.95: * HG3 LYS 58 + HE3 LYS 58 OK 87 100 - 87 - 3.9=67, ~1790=10...(21) HB2 LEU 36 + HE3 LYS 58 OK 63 99 - 64 - 3.1/8242=13, 3.0/9167=8...(24) HG2 PRO 43 - HE3 LYS 58 OK 29 97 - 30 - 1800/3.0=3, 1801/1.8=3...(13) HD3 LYS 13 - HE3 LYS 58 OK 28 98 - 28 - 3.0/9556=3, 3.0/9556=3...(12) HD2 LYS 13 - HE3 LYS 58 OK 28 98 - 28 - 3.0/9556=3, 3.0/9556=3...(12) QB ALA 57 - HE3 LYS 58 OK 24 85 - 29 - 9543/3.9=6, 3.7/1837=5...(10) HB2 LEU 109 - HE3 LYS 58 OK 14 99 - 14 - 1820/3.0=1, 1.8/1840=1...(5) HG3 LYS 58 - HB3 PHE 41 OK 12 78 - 15 - 3.0/1824=2, 1.8/1791=2...(6) QB ALA 45 - HB3 PHE 41 OK 12 78 - 15 - 9261/4.6=8, 8299/1.8=3 HB2 LEU 36 - HB3 PHE 41 OK 11 76 - 15 - 3.1/8242=3, 1025/4.6=3...(5) HB ILE 77 - HE3 LYS 58 lone 10 100 - 10 - 1787/3.9=1, 1820/3.0=1 QB ALA 45 - HE3 LYS 58 lone 9 100 - 9 - 8293/3.0=2 HB3 LEU 51 - HE3 LYS 58 lone 5 94 - 5 - HG LEU 70 - HE3 LYS 58 lone 4 59 - 7 - QB ALA 47 - HB3 PHE 41 lone 4 39 - 9 - 9233/4.0=5, 8314/4.6=4 HG2 PRO 43 - HB3 PHE 41 lone 3 72 - 5 - 4.8/10901=1 QB ALA 57 - HB3 PHE 41 lone 3 60 - 5 - HB ILE 77 - HB3 PHE 41 lone 2 77 - 3 - 9233/4.0=1 QB ALA 47 - HE3 LYS 58 lone 2 59 - 3 - HD3 LYS 13 - HB3 PHE 41 lone 2 73 - 2 - HD2 LYS 13 - HB3 PHE 41 lone 2 73 - 2 - HB2 LEU 109 - HB3 PHE 41 lone 1 74 - 2 - HB3 LEU 51 - HB3 PHE 41 lone 1 68 - 1 - HG LEU 70 - HB3 PHE 41 lone 1 39 - 2 - Peak 1843 from cnoeabs.peaks (1.62, 3.00, 42.32 ppm; 3.29 A): 1 out of 26 assignments used, quality = 1.00: * HD2 LYS 58 + HE3 LYS 58 OK 100 100 - 100 - 3.0=100 HB2 LEU 55 - HE3 LYS 58 OK 39 95 - 41 - 3.1/9498=4, ~9499=4...(17) HG13 ILE 67 - HE3 LYS 58 OK 34 88 - 39 - 2.1/9554=3, 1813=3...(17) HD2 LYS 31 - HE3 LYS 58 OK 30 100 - 30 - 1813=3, 3.0/1844=3...(9) HD3 LYS 31 - HE3 LYS 58 OK 30 100 - 30 - 1813=3, 3.0/1844=3...(9) HB2 ARG 44 - HE3 LYS 58 OK 27 100 - 27 - 10899=4, 1.8/10902=4...(9) HB3 PRO 43 - HE3 LYS 58 OK 23 92 - 25 - 2.3/1842=2, 1821/3.0=2...(13) HB3 LYS 13 - HE3 LYS 58 OK 23 91 - 25 - 3.0/9556=3, 3.0/9556=3...(13) HB ILE 28 - HE3 LYS 58 OK 22 100 - 22 - 3.0/9555=3, 2.1/9554=2...(8) HB2 ARG 44 - HB3 PHE 41 OK 20 78 - 26 - 10899=4, 10896/1.8=4...(10) HB2 GLN 50 - HE3 LYS 58 OK 18 100 - 18 - 1813=2, 1812/1.8=2...(6) HB2 ARG 66 - HE3 LYS 58 OK 17 73 - 23 - 2.9/9556=3, 2.9/1841=2...(9) HD2 LYS 58 - HB3 PHE 41 OK 16 78 - 21 - 1.8/1824=3, 3.0/1835=2...(9) HB ILE 11 - HE3 LYS 58 lone 9 99 - 9 - HB2 LEU 70 - HE3 LYS 58 lone 8 96 - 8 - HB2 GLN 50 - HB3 PHE 41 lone 5 77 - 7 - 9232/4.0=1 HB3 PRO 43 - HB3 PHE 41 lone 3 66 - 4 - 3.7/10901=1 HB ILE 28 - HB3 PHE 41 lone 3 78 - 3 - 9232/4.0=1 HB ILE 11 - HB3 PHE 41 lone 2 75 - 3 - HG13 ILE 67 - HB3 PHE 41 lone 2 62 - 3 - HB2 LEU 55 - HB3 PHE 41 lone 2 69 - 3 - HD3 LYS 31 - HB3 PHE 41 lone 2 78 - 2 - HD2 LYS 31 - HB3 PHE 41 lone 2 78 - 2 - HB2 ARG 66 - HB3 PHE 41 lone 2 50 - 4 - HB3 LYS 13 - HB3 PHE 41 lone 1 65 - 2 - HB2 LEU 70 - HB3 PHE 41 lone 1 71 - 1 - Peak 1844 from cnoeabs.peaks (1.36, 3.00, 42.32 ppm; 3.25 A): 1 out of 20 assignments used, quality = 1.00: * HD3 LYS 58 + HE3 LYS 58 OK 100 100 - 100 - 3.0=100 HG3 LYS 31 - HE3 LYS 58 OK 28 99 - 29 - 874/3.0=3, 1789/3.9=3...(11) HG LEU 17 - HB3 PHE 41 OK 23 64 - 37 - 466/2.5=4, 2.1/10712=4...(18) HB2 LYS 88 - HE3 LYS 58 OK 18 77 - 23 - 4.8/1845=2, 4.8/1845=2...(8) HG LEU 83 - HE3 LYS 58 OK 18 99 - 18 - 1789/3.9=2, ~10578=2...(6) HD3 LYS 58 - HB3 PHE 41 OK 16 78 - 21 - 1824=4, 3.0/1835=2...(8) QB ALA 64 - HE3 LYS 58 OK 13 97 - 13 - 1789/3.9=1 HB3 LYS 52 - HE3 LYS 58 OK 10 70 - 15 - 3.4/9556=2, 2.9/9554=1 HG3 LYS 84 - HE3 LYS 58 lone 8 97 - 8 - HD3 LYS 84 - HE3 LYS 58 lone 7 99 - 7 - HG LEU 17 - HE3 LYS 58 lone 6 90 - 6 - QB ALA 64 - HB3 PHE 41 lone 3 72 - 5 - 2002/2.5=1 HG3 LYS 84 - HB3 PHE 41 lone 1 72 - 2 - HG3 LYS 31 - HB3 PHE 41 lone 1 75 - 2 - QB ALA 3 - HE3 LYS 58 lone 1 87 - 1 - HD3 LYS 84 - HB3 PHE 41 lone 1 75 - 1 - HB3 LYS 52 - HB3 PHE 41 lone 1 47 - 2 - HG LEU 83 - HB3 PHE 41 lone 1 75 - 1 - HB2 LYS 88 - HB3 PHE 41 lone 1 53 - 1 - QB ALA 3 - HB3 PHE 41 lone 0 61 - 0 - Peak 1845 from cnoeabs.peaks (2.86, 3.00, 42.32 ppm; 2.40 A): 1 out of 14 assignments used, quality = 1.00: * HE2 LYS 58 + HE3 LYS 58 OK 100 100 - 100 - 1.8=100 HE2 LYS 88 - HE3 LYS 58 OK 19 96 - 20 - 1835=4, 1823/3.0=2...(7) HE3 LYS 88 - HE3 LYS 58 OK 18 92 - 20 - 1835=4, 1.8/1835=2...(7) HE2 LYS 58 - HB3 PHE 41 poor 9 78 - 11 - 1835=3, 3.0/1824=1, ~1151=1 HB2 ASN 78 - HE3 LYS 58 lone 4 92 - 4 - HB3 ASN 78 - HE3 LYS 58 lone 2 59 - 3 - HE2 LYS 88 - HB3 PHE 41 lone 1 70 - 1 - HE3 LYS 88 - HB3 PHE 41 lone 1 66 - 1 - HB2 ASN 85 - HE3 LYS 58 lone 0 65 - 1 - HB3 ASN 108 - HE3 LYS 58 lone 0 65 - 1 - HB2 ASN 78 - HB3 PHE 41 lone 0 66 - 0 - HB3 ASN 108 - HB3 PHE 41 lone 0 44 - 0 - HB3 ASN 78 - HB3 PHE 41 lone 0 39 - 0 - HB2 ASN 85 - HB3 PHE 41 lone 0 44 - 0 - Peak 1846 from cnoeabs.peaks (3.00, 3.00, 42.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 58 + HE3 LYS 58 OK 100 100 - 100 HB3 PHE 41 + HB3 PHE 41 OK 61 61 - 100 Peak 1849 from cnoeabs.peaks (4.21, 4.21, 57.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 59 + HA HIS 59 OK 100 100 - 100 Peak 1850 from cnoeabs.peaks (3.18, 4.21, 57.89 ppm; 2.81 A): 2 out of 7 assignments used, quality = 0.98: * HB2 HIS 59 + HA HIS 59 OK 88 100 - 88 - 3.0=83, 1.8/1863=13...(6) HB3 HIS 59 + HA HIS 59 OK 88 100 - 88 - 3.0=83, 1.8/1863=13...(6) HB3 ASP 46 - HA HIS 59 lone 1 98 - 1 - HB3 ASN 85 - HA HIS 59 lone 1 100 - 1 - HA LYS 52 - HA HIS 59 lone 1 82 - 1 - HB2 TRP 42 - HA HIS 59 lone 1 99 - 1 - HB3 TRP 42 - HA HIS 59 lone 1 99 - 1 - Peak 1851 from cnoeabs.peaks (3.18, 4.21, 57.89 ppm; 2.81 A): 2 out of 7 assignments used, quality = 0.98: * HB3 HIS 59 + HA HIS 59 OK 88 100 - 88 - 3.0=83, 1.8/1863=13...(6) HB2 HIS 59 + HA HIS 59 OK 88 100 - 88 - 3.0=83, 1.8/1863=13...(6) HB3 ASP 46 - HA HIS 59 lone 1 96 - 1 - HB3 ASN 85 - HA HIS 59 lone 1 100 - 1 - HA LYS 52 - HA HIS 59 lone 1 79 - 1 - HB2 TRP 42 - HA HIS 59 lone 1 98 - 1 - HB3 TRP 42 - HA HIS 59 lone 1 98 - 1 - Peak 1852 from cnoeabs.peaks (7.12, 4.21, 57.89 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.89: * HD2 HIS 59 + HA HIS 59 OK 89 100 - 89 - 4.5=84, 3.9/1851=17, 3.9/1851=17 QD PHE 40 - HA HIS 59 lone 7 100 - 6 - HZ PHE 40 - HA HIS 59 lone 2 70 - 3 - H LYS 98 - HA HIS 59 lone 2 96 - 2 - HD1 TRP 16 - HA HIS 59 lone 1 75 - 1 - Peak 1854 from cnoeabs.peaks (6.88, 4.21, 57.89 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: * H TRP 60 + HA HIS 59 OK 100 100 - 100 - 3.6=100 H ASP 65 - HA HIS 59 OK 12 100 - 13 - 4.6/9692=3, 6775=2...(5) QD PHE 41 - HA HIS 59 OK 11 90 - 13 - 2.2/10443=6, ~10444=2...(5) HH2 TRP 80 - HA HIS 59 lone 4 100 - 4 - 6790/10443=1 HZ PHE 104 - HA HIS 59 lone 4 91 - 4 - ~10445=1 Peak 1856 from cnoeabs.peaks (4.21, 3.18, 29.86 ppm; 2.87 A): 2 out of 20 assignments used, quality = 0.99: * HA HIS 59 + HB2 HIS 59 OK 92 100 - 92 - 3.0=88, 1851/1.8=17...(6) HA HIS 59 + HB3 HIS 59 OK 92 100 - 92 - 3.0=88, 1851/1.8=17...(6) HA GLN 72 - HB2 HIS 59 poor 8 75 - 11 - 2.9/10446=3, ~11081=3, ~10446=2 HA GLN 72 - HB3 HIS 59 poor 8 75 - 11 - 2.9/10446=3, ~11081=3, ~10446=2 HA VAL 102 - HB2 HIS 59 lone 4 71 - 6 - 3.0/10446=2, ~11081=2, ~10446=1 HA VAL 102 - HB3 HIS 59 lone 4 71 - 6 - 3.0/10446=2, ~11081=2, ~10446=1 HA ALA 47 - HB2 HIS 59 lone 4 93 - 4 - HA ALA 47 - HB3 HIS 59 lone 4 93 - 4 - HA ALA 62 - HB2 HIS 59 lone 3 88 - 4 - 8571/4.6=2 HA ALA 62 - HB3 HIS 59 lone 3 88 - 4 - 8571/4.6=2 HB THR 74 - HB2 HIS 59 lone 1 94 - 1 - HB THR 74 - HB3 HIS 59 lone 1 94 - 1 - HA VAL 29 - HB2 HIS 59 lone 1 84 - 1 - HA VAL 29 - HB3 HIS 59 lone 1 84 - 1 - HB THR 5 - HB2 HIS 59 lone 0 92 - 1 - HB THR 5 - HB3 HIS 59 lone 0 92 - 1 - HA SER 38 - HB2 HIS 59 lone 0 75 - 1 - HA SER 38 - HB3 HIS 59 lone 0 75 - 1 - HA3 GLY 106 - HB2 HIS 59 lone 0 85 - 0 - HA3 GLY 106 - HB3 HIS 59 lone 0 85 - 0 - Peak 1857 from cnoeabs.peaks (3.18, 3.18, 29.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 59 + HB2 HIS 59 OK 100 100 - 100 HB3 HIS 59 + HB3 HIS 59 OK 100 100 - 100 Peak 1858 from cnoeabs.peaks (3.18, 3.18, 29.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 59 + HB3 HIS 59 OK 100 100 - 100 HB2 HIS 59 + HB2 HIS 59 OK 100 100 - 100 Reference assignment not found: HB3 HIS 59 - HB2 HIS 59 Peak 1859 from cnoeabs.peaks (7.12, 3.18, 29.86 ppm; 3.80 A): 2 out of 10 assignments used, quality = 1.00: * HD2 HIS 59 + HB2 HIS 59 OK 93 100 - 93 - 3.9=91, 1852/3.0=22 HD2 HIS 59 + HB3 HIS 59 OK 93 100 - 93 - 3.9=91, 1852/3.0=22 QD PHE 40 - HB2 HIS 59 lone 4 100 - 4 - 1852/3.0=2 QD PHE 40 - HB3 HIS 59 lone 4 100 - 4 - 1852/3.0=2 H LYS 98 - HB2 HIS 59 lone 2 96 - 2 - H LYS 98 - HB3 HIS 59 lone 2 96 - 2 - HZ PHE 40 - HB2 HIS 59 lone 1 70 - 2 - HZ PHE 40 - HB3 HIS 59 lone 1 69 - 2 - HD1 TRP 16 - HB2 HIS 59 lone 1 75 - 1 - HD1 TRP 16 - HB3 HIS 59 lone 1 75 - 1 - Peak 1861 from cnoeabs.peaks (6.88, 3.18, 29.86 ppm; 4.31 A): 2 out of 10 assignments used, quality = 0.98: * H TRP 60 + HB2 HIS 59 OK 88 100 - 88 - 4.6=80, 3.6/1851=19...(5) H TRP 60 + HB3 HIS 59 OK 88 100 - 88 - 4.6=80, 3.6/1851=19...(5) QD PHE 41 - HB2 HIS 59 OK 10 90 - 11 - ~10443=3, 1854/3.0=3...(4) QD PHE 41 - HB3 HIS 59 OK 10 89 - 11 - ~10443=3, 1854/3.0=3...(4) H ASP 65 - HB2 HIS 59 lone 7 100 - 7 - 1854/3.0=3, 6777=1, 6777/1.8=1 H ASP 65 - HB3 HIS 59 lone 7 100 - 7 - 1854/3.0=3, 6777=1, 6777/1.8=1 HZ PHE 104 - HB2 HIS 59 lone 5 91 - 5 - 2.2/10445=2, ~10445=1 HZ PHE 104 - HB3 HIS 59 lone 5 91 - 5 - 2.2/10445=2, ~10445=1 HH2 TRP 80 - HB2 HIS 59 lone 4 100 - 4 - HH2 TRP 80 - HB3 HIS 59 lone 4 100 - 4 - Peak 1863 from cnoeabs.peaks (4.21, 3.18, 29.86 ppm; 2.87 A): 2 out of 20 assignments used, quality = 0.99: * HA HIS 59 + HB3 HIS 59 OK 92 100 - 92 - 3.0=88, 1851/1.8=17...(6) HA HIS 59 + HB2 HIS 59 OK 92 100 - 92 - 3.0=88, 1851/1.8=17...(6) HA GLN 72 - HB3 HIS 59 poor 8 75 - 11 - 2.9/10446=3, ~11081=3, ~10446=2 HA GLN 72 - HB2 HIS 59 poor 8 75 - 11 - 2.9/10446=3, ~11081=3, ~10446=2 HA VAL 102 - HB3 HIS 59 lone 4 71 - 6 - 3.0/10446=2, ~11081=2, ~10446=1 HA VAL 102 - HB2 HIS 59 lone 4 71 - 6 - 3.0/10446=2, ~11081=2, ~10446=1 HA ALA 47 - HB2 HIS 59 lone 4 93 - 4 - HA ALA 47 - HB3 HIS 59 lone 4 93 - 4 - HA ALA 62 - HB3 HIS 59 lone 3 88 - 4 - 8571/4.6=2 HA ALA 62 - HB2 HIS 59 lone 3 88 - 4 - 8571/4.6=2 HB THR 74 - HB2 HIS 59 lone 1 94 - 1 - HB THR 74 - HB3 HIS 59 lone 1 94 - 1 - HA VAL 29 - HB2 HIS 59 lone 1 84 - 1 - HA VAL 29 - HB3 HIS 59 lone 1 84 - 1 - HB THR 5 - HB3 HIS 59 lone 0 92 - 1 - HB THR 5 - HB2 HIS 59 lone 0 92 - 1 - HA SER 38 - HB3 HIS 59 lone 0 75 - 1 - HA SER 38 - HB2 HIS 59 lone 0 75 - 1 - HA3 GLY 106 - HB3 HIS 59 lone 0 85 - 0 - HA3 GLY 106 - HB2 HIS 59 lone 0 85 - 0 - Peak 1864 from cnoeabs.peaks (3.18, 3.18, 29.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 59 + HB3 HIS 59 OK 100 100 - 100 HB2 HIS 59 + HB2 HIS 59 OK 100 100 - 100 Reference assignment not found: HB2 HIS 59 - HB3 HIS 59 Peak 1865 from cnoeabs.peaks (3.18, 3.18, 29.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 59 + HB3 HIS 59 OK 100 100 - 100 HB2 HIS 59 + HB2 HIS 59 OK 100 100 - 100 Peak 1866 from cnoeabs.peaks (7.12, 3.18, 29.86 ppm; 3.80 A): 2 out of 10 assignments used, quality = 1.00: * HD2 HIS 59 + HB3 HIS 59 OK 93 100 - 93 - 3.9=91, 1852/3.0=22 HD2 HIS 59 + HB2 HIS 59 OK 93 100 - 93 - 3.9=91, 1852/3.0=22 QD PHE 40 - HB2 HIS 59 lone 4 100 - 4 - 1852/3.0=2 QD PHE 40 - HB3 HIS 59 lone 4 100 - 4 - 1852/3.0=2 H LYS 98 - HB2 HIS 59 lone 2 96 - 2 - H LYS 98 - HB3 HIS 59 lone 2 96 - 2 - HZ PHE 40 - HB2 HIS 59 lone 1 69 - 2 - HZ PHE 40 - HB3 HIS 59 lone 1 70 - 2 - HD1 TRP 16 - HB3 HIS 59 lone 1 75 - 1 - HD1 TRP 16 - HB2 HIS 59 lone 1 75 - 1 - Peak 1868 from cnoeabs.peaks (6.88, 3.18, 29.86 ppm; 4.31 A): 2 out of 10 assignments used, quality = 0.98: * H TRP 60 + HB3 HIS 59 OK 88 100 - 88 - 4.6=80, 3.6/1851=19...(5) H TRP 60 + HB2 HIS 59 OK 88 100 - 88 - 4.6=80, 3.6/1851=19...(5) QD PHE 41 - HB3 HIS 59 OK 10 90 - 11 - ~10443=3, 1854/3.0=3...(4) QD PHE 41 - HB2 HIS 59 OK 10 89 - 11 - ~10443=3, 1854/3.0=3...(4) H ASP 65 - HB2 HIS 59 lone 7 100 - 7 - 1854/3.0=3, 6777=1, 6777/1.8=1 H ASP 65 - HB3 HIS 59 lone 7 100 - 7 - 1854/3.0=3, 6777=1, 6777/1.8=1 HZ PHE 104 - HB2 HIS 59 lone 5 91 - 5 - 2.2/10445=2, ~10445=1 HZ PHE 104 - HB3 HIS 59 lone 5 91 - 5 - 2.2/10445=2, ~10445=1 HH2 TRP 80 - HB2 HIS 59 lone 4 100 - 4 - HH2 TRP 80 - HB3 HIS 59 lone 4 100 - 4 - Peak 1869 from cnoeabs.peaks (6.88, 4.51, 55.39 ppm; 3.20 A): 1 out of 10 assignments used, quality = 1.00: * H TRP 60 + HA TRP 60 OK 100 100 - 100 - 3.0=100 HH2 TRP 80 - HA TRP 60 OK 42 100 - 42 - 2.5/10454=13...(17) H ASP 65 - HA TRP 60 OK 23 100 - 23 - 6790/3.6=4, 6780=3...(8) HZ PHE 104 - HA TRP 60 OK 18 91 - 20 - 2.2/1874=3, 10859/3.0=3...(10) QD PHE 41 - HA TRP 60 OK 15 90 - 16 - 6790/3.6=3, 2.2/1878=2...(8) H TRP 60 - HA GLN 89 lone 6 76 - 7 - 6780=1 H ASP 65 - HA GLN 89 lone 2 76 - 3 - 6840/3.6=1 HH2 TRP 80 - HA GLN 89 lone 1 75 - 2 - HZ PHE 104 - HA GLN 89 lone 1 63 - 2 - QD PHE 41 - HA GLN 89 lone 1 62 - 1 - Peak 1870 from cnoeabs.peaks (4.51, 4.51, 55.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA TRP 60 + HA TRP 60 OK 100 100 - 100 HA GLN 89 + HA GLN 89 OK 74 74 - 100 Peak 1871 from cnoeabs.peaks (2.97, 4.51, 55.39 ppm; 2.48 A): 2 out of 28 assignments used, quality = 0.72: * HB2 TRP 60 + HA TRP 60 OK 68 100 - 68 - 3.0=55, 1.8/1872=16...(7) HB2 ASN 71 + HA TRP 60 OK 12 90 - 13 - 3.5/10454=3, 2255=2...(6) HB3 PHE 104 - HA TRP 60 lone 6 73 - 9 - 2.5/1873=1 HB2 PHE 104 - HA TRP 60 lone 6 70 - 8 - 2.5/1873=1 HB2 ASN 68 - HA TRP 60 lone 6 65 - 9 - 1.8/2152=1, 2152=1 HB3 ASN 68 - HA TRP 60 lone 6 65 - 9 - 1.8/2152=1, 2152=1 HB2 TRP 60 - HA GLN 89 lone 3 76 - 4 - 1.8/1890=1, 1880=1 HE3 LYS 58 - HA TRP 60 lone 3 65 - 5 - 5640/4.5=1, 6792/3.6=1 HE2 LYS 52 - HA TRP 60 lone 3 90 - 3 - HD3 ARG 44 - HA TRP 60 lone 2 100 - 2 - HD2 ARG 44 - HA TRP 60 lone 2 100 - 2 - HB2 ASN 71 - HA GLN 89 lone 2 62 - 3 - HD2 ARG 44 - HA GLN 89 lone 1 76 - 2 - HD3 ARG 44 - HA GLN 89 lone 1 76 - 2 - HE3 LYS 31 - HA TRP 60 lone 1 84 - 1 - HE2 LYS 31 - HA TRP 60 lone 1 84 - 1 - HB3 ASN 68 - HA GLN 89 lone 1 42 - 2 - HB2 ASN 68 - HA GLN 89 lone 1 42 - 2 - HB3 ASP 82 - HA TRP 60 lone 1 82 - 1 - HE2 LYS 52 - HA GLN 89 lone 1 62 - 1 - HB3 HIS 111 - HA TRP 60 lone 0 93 - 0 - HE2 LYS 31 - HA GLN 89 lone 0 57 - 1 - HE3 LYS 31 - HA GLN 89 lone 0 57 - 1 - HE3 LYS 58 - HA GLN 89 lone 0 42 - 1 - HB3 PHE 104 - HA GLN 89 lone 0 48 - 0 - HB2 PHE 104 - HA GLN 89 lone 0 45 - 0 - HB3 ASP 82 - HA GLN 89 lone 0 55 - 0 - HB3 HIS 111 - HA GLN 89 lone 0 65 - 0 - Peak 1872 from cnoeabs.peaks (3.58, 4.51, 55.39 ppm; 3.02 A): 1 out of 12 assignments used, quality = 1.00: * HB3 TRP 60 + HA TRP 60 OK 100 100 - 100 - 3.0=100 HA ILE 67 - HA TRP 60 OK 20 97 - 21 - 1882/3.0=3, 3.2/8436=3...(9) HA TRP 48 - HA TRP 60 lone 9 100 - 9 - 1882/3.0=2, 6782/3.0=1 HB3 TRP 60 - HA GLN 89 lone 6 76 - 8 - 1890=2, 1.8/1880=2 HA GLU 56 - HA TRP 60 lone 5 73 - 7 - 6793/3.6=1 HA THR 74 - HA TRP 60 lone 2 73 - 3 - HA ILE 67 - HA GLN 89 lone 2 70 - 2 - HA TRP 48 - HA GLN 89 lone 1 75 - 1 - HA2 GLY 30 - HA TRP 60 lone 1 65 - 1 - HA GLU 56 - HA GLN 89 lone 1 48 - 1 - HA THR 74 - HA GLN 89 lone 1 48 - 1 - HA2 GLY 30 - HA GLN 89 lone 0 42 - 0 - Peak 1873 from cnoeabs.peaks (7.19, 4.51, 55.39 ppm; 4.08 A): 3 out of 12 assignments used, quality = 0.98: * HD1 TRP 60 + HA TRP 60 OK 91 100 - 91 - 4.5=73, 3.9/1872=21...(11) HZ3 TRP 60 + HA TRP 60 OK 49 84 - 59 - 7.1=19, 2.5/1874=10...(11) HZ3 TRP 80 + HA TRP 60 OK 47 90 - 53 - 4.3/10454=12, 2.4/1869=8...(15) QD PHE 104 - HA TRP 60 OK 31 90 - 35 - 2.2/1874=5, 1883/3.0=4...(15) HE21 GLN 27 - HA TRP 60 OK 10 92 - 11 - 10811/7.1=3, 1883/3.0=1...(5) HD1 TRP 60 - HA GLN 89 lone 6 76 - 8 - 3.9/1890=2, 5639=2, 3.9/1880=2 HD21 ASN 85 - HA TRP 60 lone 4 96 - 4 - HZ3 TRP 60 - HA GLN 89 lone 3 57 - 6 - 10833/5.9=1 QD PHE 104 - HA GLN 89 lone 2 62 - 3 - HE21 GLN 27 - HA GLN 89 lone 2 64 - 3 - HZ3 TRP 80 - HA GLN 89 lone 2 62 - 3 - HD21 ASN 85 - HA GLN 89 lone 1 68 - 1 - Peak 1874 from cnoeabs.peaks (7.30, 4.51, 55.39 ppm; 3.85 A): 3 out of 26 assignments used, quality = 0.92: * HE3 TRP 60 + HA TRP 60 OK 77 100 - 77 - 4.9=47, 4.2/1872=18...(12) HE3 TRP 80 + HA TRP 60 OK 42 100 - 42 - 5.0/10454=9, 5.3/10514=7...(13) QE PHE 104 + HA TRP 60 OK 38 99 - 38 - 1894/3.0=4, 2.2/1873=4...(18) H ASN 20 - HA TRP 60 OK 18 99 - 18 - 6233=3, 8861/10514=3...(7) QD PHE 99 - HA TRP 60 OK 13 100 - 13 - 10845/3.0=3, 6795/3.6=2...(4) H ASN 20 - HA GLN 89 OK 13 72 - 18 - 8115/3.0=4, 6233=4...(7) HE3 TRP 48 - HA TRP 60 OK 12 81 - 15 - 2.5/1878=2, 1894/3.0=2...(9) HZ PHE 10 - HA TRP 60 OK 12 92 - 13 - 6795/3.6=3, ~11139=2...(6) HZ2 TRP 48 - HA TRP 60 OK 11 92 - 12 - 1894/3.0=2, 4.3/1878=1...(7) HE22 GLN 86 - HA GLN 89 poor 7 54 - 14 - 1.7/10454=4, 7517/3.0=2...(4) QE PHE 79 - HA TRP 60 lone 7 100 - 7 - 6795/3.6=1 HE3 TRP 60 - HA GLN 89 lone 5 76 - 7 - 4.2/1890=1, 4.2/1880=1 QD PHE 99 - HA GLN 89 lone 5 76 - 7 - 4.5/2780=1, 4.5/2788=1 HE22 GLN 86 - HA TRP 60 lone 4 81 - 5 - 1.7/10454=2 HH2 TRP 42 - HA TRP 60 lone 3 87 - 4 - HE3 TRP 80 - HA GLN 89 lone 3 76 - 3 - 11240/5.9=1 HZ3 TRP 42 - HA TRP 60 lone 2 65 - 3 - HE22 GLN 81 - HA TRP 60 lone 2 71 - 3 - QE PHE 104 - HA GLN 89 lone 2 72 - 2 - QE PHE 79 - HA GLN 89 lone 1 75 - 2 - HZ2 TRP 48 - HA GLN 89 lone 1 64 - 2 - HZ PHE 10 - HA GLN 89 lone 1 64 - 2 - HE3 TRP 48 - HA GLN 89 lone 1 54 - 2 - HH2 TRP 42 - HA GLN 89 lone 1 59 - 1 - HE22 GLN 81 - HA GLN 89 lone 1 47 - 1 - HZ3 TRP 42 - HA GLN 89 lone 0 42 - 1 - Peak 1878 from cnoeabs.peaks (6.97, 4.51, 55.39 ppm; 3.68 A): 1 out of 18 assignments used, quality = 1.00: * H ILE 61 + HA TRP 60 OK 100 100 - 100 - 3.6=100 QE PHE 41 - HA TRP 60 OK 14 100 - 14 - 6788/3.0=4, 2.2/1869=3...(6) HZ3 TRP 48 - HA TRP 60 OK 11 71 - 15 - 1898/3.0=2, 1888/3.0=1...(4) H ALA 57 - HA TRP 60 OK 10 100 - 10 - 6788/3.0=2, 1898/3.0=2 H LYS 58 - HA TRP 60 poor 10 61 - 16 - ~10752=4, 9578/4.5=3...(6) HE21 GLN 72 - HA TRP 60 lone 5 96 - 5 - 6788/3.0=1 HE22 GLN 19 - HA TRP 60 lone 4 65 - 6 - 4.5/524=1 HE22 GLN 19 - HA GLN 89 lone 4 42 - 9 - 4.5/524=2, 3.5/542=1...(4) H ILE 61 - HA GLN 89 lone 3 76 - 4 - 4.3/1890=1, 4.3/1880=1 HD2 HIS 7 - HA TRP 60 lone 2 96 - 2 - HD22 ASN 108 - HA TRP 60 lone 2 95 - 2 - H ALA 57 - HA GLN 89 lone 1 75 - 2 - HE21 GLN 72 - HA GLN 89 lone 1 69 - 2 - QE PHE 41 - HA GLN 89 lone 1 75 - 1 - H LYS 58 - HA GLN 89 lone 1 39 - 1 - HD22 ASN 108 - HA GLN 89 lone 0 67 - 1 - HZ3 TRP 48 - HA GLN 89 lone 0 47 - 1 - HD2 HIS 7 - HA GLN 89 lone 0 68 - 1 - Peak 1879 from cnoeabs.peaks (6.88, 2.97, 27.89 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: * H TRP 60 + HB2 TRP 60 OK 100 100 - 100 - 4.0=100 HH2 TRP 80 + HB2 TRP 60 OK 51 100 - 52 - 1889/1.8=8, ~10454=8...(14) H ASP 65 - HB2 TRP 60 OK 29 100 - 29 - 6790/4.3=5, 1889/1.8=5...(9) HZ PHE 104 - HB2 TRP 60 OK 27 91 - 30 - 10859=5, 2.2/1884=5...(10) QD PHE 41 - HB2 TRP 60 OK 18 89 - 19 - 6790/4.3=4, 1889/1.8=3...(8) Peak 1880 from cnoeabs.peaks (4.51, 2.97, 27.89 ppm; 3.40 A): 1 out of 11 assignments used, quality = 1.00: * HA TRP 60 + HB2 TRP 60 OK 100 100 - 100 - 3.0=100 HA GLN 19 - HB2 TRP 60 OK 22 97 - 22 - 3141=12, 1890/1.8=4...(6) HA ASN 68 - HB2 TRP 60 OK 19 100 - 19 - 2148=5, 1890/1.8=4...(4) HA ASP 65 - HB2 TRP 60 poor 10 63 - 16 - 3.0/1879=3, 1890/1.8=2...(8) HA GLN 89 - HB2 TRP 60 lone 9 100 - 9 - 1890/1.8=2, 1871=1 HA ALA 45 - HB2 TRP 60 lone 3 100 - 3 - HA TYR 39 - HB2 TRP 60 lone 3 97 - 3 - HA PRO 100 - HB2 TRP 60 lone 3 99 - 3 - HA LYS 88 - HB2 TRP 60 lone 3 98 - 3 - HA SER 4 - HB2 TRP 60 lone 1 93 - 1 - HA SER 107 - HB2 TRP 60 lone 1 79 - 1 - Peak 1881 from cnoeabs.peaks (2.97, 2.97, 27.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 60 + HB2 TRP 60 OK 100 100 - 100 Peak 1882 from cnoeabs.peaks (3.58, 2.97, 27.89 ppm; 3.05 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TRP 60 + HB2 TRP 60 OK 100 100 - 100 - 1.8=100 HA ILE 67 - HB2 TRP 60 OK 17 97 - 18 - 1872/3.0=3, 6782/4.0=2...(8) HA TRP 48 - HB2 TRP 60 OK 11 100 - 11 - 1872/3.0=2, 5641/3.9=1...(5) HA GLU 56 - HB2 TRP 60 lone 4 73 - 6 - 6793/4.3=1 HA THR 74 - HB2 TRP 60 lone 2 73 - 3 - HA2 GLY 30 - HB2 TRP 60 lone 1 65 - 1 - Peak 1883 from cnoeabs.peaks (7.19, 2.97, 27.89 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.98: * HD1 TRP 60 + HB2 TRP 60 OK 98 100 - 98 - 3.9=96, 1893/1.8=17...(9) HZ3 TRP 60 - HB2 TRP 60 OK 45 84 - 53 - 6.4=21, 2.5/1884=12...(9) HZ3 TRP 80 - HB2 TRP 60 OK 35 89 - 39 - 2.4/1879=7, 1893/1.8=6...(13) QD PHE 104 - HB2 TRP 60 OK 26 89 - 30 - 2.2/1884=5, 1893/1.8=4...(11) HE21 GLN 27 - HB2 TRP 60 poor 10 92 - 11 - 10811/6.4=3, 1893/1.8=2...(4) HD21 ASN 85 - HB2 TRP 60 lone 3 96 - 3 - Peak 1884 from cnoeabs.peaks (7.30, 2.97, 27.89 ppm; 3.96 A): 2 out of 13 assignments used, quality = 0.95: * HE3 TRP 60 + HB2 TRP 60 OK 93 100 - 93 - 4.2=85, 1894/1.8=14...(12) QE PHE 104 + HB2 TRP 60 OK 32 98 - 33 - 1894/1.8=6, 2.2/10859=5...(11) HE3 TRP 80 - HB2 TRP 60 OK 28 100 - 28 - 2.5/1883=6, 4.3/1879=5...(8) H ASN 20 - HB2 TRP 60 OK 16 98 - 16 - 3.6/3141=9, 6233/3.0=2...(4) HE3 TRP 48 - HB2 TRP 60 OK 13 80 - 16 - 1894/1.8=3, ~1898=2...(9) HZ2 TRP 48 - HB2 TRP 60 OK 12 92 - 13 - 1894/1.8=3, 2.5/9335=2...(6) HZ PHE 10 - HB2 TRP 60 OK 10 92 - 12 - 6795/4.3=3, 2.2/11139=3...(5) QD PHE 99 - HB2 TRP 60 OK 10 100 - 10 - 10845/4.0=2, 1894/1.8=1...(4) QE PHE 79 - HB2 TRP 60 lone 6 100 - 6 - 6795/4.3=1 HE22 GLN 86 - HB2 TRP 60 lone 3 80 - 4 - HH2 TRP 42 - HB2 TRP 60 lone 3 87 - 4 - HZ3 TRP 42 - HB2 TRP 60 lone 2 65 - 3 - HE22 GLN 81 - HB2 TRP 60 lone 2 71 - 2 - Peak 1888 from cnoeabs.peaks (6.97, 2.97, 27.89 ppm; 6.00 A): 1 out of 9 assignments used, quality = 1.00: * H ILE 61 + HB2 TRP 60 OK 100 100 - 100 - 4.3=100 QE PHE 41 - HB2 TRP 60 OK 28 100 - 28 - 1898/1.8=6, 6788/4.0=5...(8) HZ3 TRP 48 - HB2 TRP 60 OK 26 71 - 36 - 1898/1.8=5, 2.4/9335=4...(14) H ALA 57 - HB2 TRP 60 OK 21 100 - 21 - 1898/1.8=5, 6788/4.0=3...(6) H LYS 58 - HB2 TRP 60 OK 20 61 - 33 - 9581/5.3=10, 9578/3.9=9...(8) HE22 GLN 19 - HB2 TRP 60 OK 11 65 - 17 - 5.1/3141=11, 1898/1.8=1...(4) HE21 GLN 72 - HB2 TRP 60 lone 9 96 - 10 - 6788/4.0=2, 6.8/6992=1...(4) HD2 HIS 7 - HB2 TRP 60 lone 6 96 - 6 - 4.0/3160=1 HD22 ASN 108 - HB2 TRP 60 lone 4 95 - 4 - Peak 1889 from cnoeabs.peaks (6.88, 3.58, 27.89 ppm; 4.30 A): 2 out of 5 assignments used, quality = 1.00: * H TRP 60 + HB3 TRP 60 OK 100 100 - 100 - 4.0=100 HH2 TRP 80 + HB3 TRP 60 OK 58 100 - 58 - 1879/1.8=9, ~10454=9...(15) H ASP 65 - HB3 TRP 60 OK 35 100 - 35 - 6782=6, 6790/4.3=6...(10) HZ PHE 104 - HB3 TRP 60 OK 29 91 - 31 - 10859/1.8=6, 2.2/1894=6...(11) QD PHE 41 - HB3 TRP 60 OK 20 90 - 22 - 6790/4.3=4, 2.2/1898=3...(8) Peak 1890 from cnoeabs.peaks (4.51, 3.58, 27.89 ppm; 3.34 A): 1 out of 11 assignments used, quality = 1.00: * HA TRP 60 + HB3 TRP 60 OK 100 100 - 100 - 3.0=100 HA GLN 19 - HB3 TRP 60 OK 17 97 - 18 - 3141/1.8=11, 5639/3.9=1 HA ASN 68 - HB3 TRP 60 OK 17 100 - 17 - 2148/1.8=5, 3.0/6894=3...(5) HA GLN 89 - HB3 TRP 60 lone 9 100 - 9 - 1872=2, 1880/1.8=2 HA ASP 65 - HB3 TRP 60 poor 8 63 - 13 - 3.0/1889=3, 1880/1.8=2...(6) HA TYR 39 - HB3 TRP 60 lone 3 97 - 3 - HA ALA 45 - HB3 TRP 60 lone 3 100 - 3 - HA PRO 100 - HB3 TRP 60 lone 3 99 - 3 - HA LYS 88 - HB3 TRP 60 lone 3 98 - 3 - HA SER 4 - HB3 TRP 60 lone 1 93 - 1 - HA SER 107 - HB3 TRP 60 lone 1 79 - 1 - Peak 1891 from cnoeabs.peaks (2.97, 3.58, 27.89 ppm; 3.04 A): 1 out of 14 assignments used, quality = 1.00: * HB2 TRP 60 + HB3 TRP 60 OK 100 100 - 100 - 1.8=100 HB2 ASN 71 - HB3 TRP 60 OK 13 90 - 15 - 2255/3.0=3, ~10454=1...(6) HB3 PHE 104 - HB3 TRP 60 OK 10 73 - 14 - 2.5/1893=2, 4.4/1894=2...(4) HB2 PHE 104 - HB3 TRP 60 poor 10 69 - 14 - 2.5/1893=2, 4.4/1894=2...(4) HE3 LYS 58 - HB3 TRP 60 poor 8 65 - 13 - 9591/5.3=2, 5640/3.9=2...(4) HB2 ASN 68 - HB3 TRP 60 poor 8 65 - 12 - 3.0/1890=2, 3.8/6894=2...(5) HB3 ASN 68 - HB3 TRP 60 poor 8 65 - 12 - 3.0/1890=2, 3.8/6894=2...(5) HE2 LYS 52 - HB3 TRP 60 lone 4 90 - 5 - HD3 ARG 44 - HB3 TRP 60 lone 3 100 - 3 - HD2 ARG 44 - HB3 TRP 60 lone 3 100 - 3 - HE3 LYS 31 - HB3 TRP 60 lone 2 84 - 3 - HE2 LYS 31 - HB3 TRP 60 lone 2 84 - 3 - HB3 ASP 82 - HB3 TRP 60 lone 1 82 - 1 - HB3 HIS 111 - HB3 TRP 60 lone 1 93 - 1 - Peak 1892 from cnoeabs.peaks (3.58, 3.58, 27.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 60 + HB3 TRP 60 OK 100 100 - 100 Peak 1893 from cnoeabs.peaks (7.19, 3.58, 27.89 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: * HD1 TRP 60 + HB3 TRP 60 OK 99 100 - 99 - 3.9=99 HZ3 TRP 60 + HB3 TRP 60 OK 45 84 - 54 - 6.4=22, 2.5/1894=12...(9) HZ3 TRP 80 - HB3 TRP 60 OK 33 90 - 38 - 2.4/1889=7, 1883/1.8=6...(12) QD PHE 104 - HB3 TRP 60 OK 26 90 - 29 - 2.2/1894=5, 1883/1.8=5...(11) HE21 GLN 27 - HB3 TRP 60 poor 10 92 - 11 - 10811/6.4=3, 1883/1.8=2...(5) HD21 ASN 85 - HB3 TRP 60 lone 3 96 - 3 - Peak 1894 from cnoeabs.peaks (7.30, 3.58, 27.89 ppm; 4.02 A): 2 out of 13 assignments used, quality = 0.97: * HE3 TRP 60 + HB3 TRP 60 OK 95 100 - 95 - 4.2=89, 1884/1.8=16...(11) QE PHE 104 + HB3 TRP 60 OK 40 98 - 40 - 1884/1.8=5, ~10859=5...(18) HE3 TRP 80 - HB3 TRP 60 OK 28 100 - 29 - 2.5/1893=5, 4.3/1889=5...(8) HE3 TRP 48 - HB3 TRP 60 OK 20 81 - 24 - 2.5/1898=3, 8645=2...(15) HZ2 TRP 48 - HB3 TRP 60 OK 18 92 - 20 - 2.8/9342=3, 11075=2...(12) H ASN 20 - HB3 TRP 60 OK 11 98 - 12 - 3.6/1890=3, 1884/1.8=3...(4) HZ PHE 10 - HB3 TRP 60 OK 11 92 - 12 - 6795/4.3=3, ~11139=2...(5) QD PHE 99 - HB3 TRP 60 OK 10 100 - 10 - 10845/4.0=2, 1884/1.8=2...(4) QE PHE 79 - HB3 TRP 60 lone 7 100 - 7 - 6795/4.3=1, 1884/1.8=1 HE22 GLN 86 - HB3 TRP 60 lone 3 81 - 4 - HH2 TRP 42 - HB3 TRP 60 lone 3 87 - 4 - HZ3 TRP 42 - HB3 TRP 60 lone 2 65 - 3 - HE22 GLN 81 - HB3 TRP 60 lone 2 71 - 2 - Peak 1898 from cnoeabs.peaks (6.97, 3.58, 27.89 ppm; 4.87 A): 1 out of 9 assignments used, quality = 1.00: * H ILE 61 + HB3 TRP 60 OK 100 100 - 100 - 4.3=100 QE PHE 41 - HB3 TRP 60 OK 22 100 - 22 - 6788/4.0=4, 1878/3.0=4...(8) HZ3 TRP 48 - HB3 TRP 60 OK 21 71 - 29 - 2.5/1894=3, 4.3/11075=3...(15) H ALA 57 - HB3 TRP 60 OK 20 100 - 20 - 4.5/9560=4, 6788/4.0=3...(7) H LYS 58 - HB3 TRP 60 OK 16 61 - 26 - 9581/5.3=7, 9578/3.9=6...(7) HE21 GLN 72 - HB3 TRP 60 lone 5 96 - 5 - 6788/4.0=2, 1878/3.0=1 HE22 GLN 19 - HB3 TRP 60 lone 5 65 - 8 - 5.1/1890=3, 1888/1.8=1 HD2 HIS 7 - HB3 TRP 60 lone 3 96 - 3 - HD22 ASN 108 - HB3 TRP 60 lone 3 95 - 3 - Peak 1899 from cnoeabs.peaks (6.97, 3.90, 61.22 ppm; 3.82 A): 1 out of 9 assignments used, quality = 1.00: * H ILE 61 + HA ILE 61 OK 100 100 - 100 - 2.9=100 H ALA 57 - HA ILE 61 OK 38 100 - 38 - 9539/3.0=6, 9540/3.2=6...(12) H LYS 58 - HA ILE 61 OK 32 61 - 53 - 9545/4.2=9, 3.7/1902=8...(14) QE PHE 41 - HA ILE 61 OK 30 100 - 29 - 10405/3.6=4, 1907/3.0=4...(12) HE21 GLN 72 - HA ILE 61 OK 10 96 - 11 - 1915/3.2=1, 6807/3.6=1...(5) HZ3 TRP 48 - HA ILE 61 poor 10 71 - 14 - 2.5/9297=3, 1915/3.2=1...(5) HD22 ASN 108 - HA ILE 61 lone 3 95 - 3 - HD2 HIS 7 - HA ILE 61 lone 2 96 - 2 - HE22 GLN 19 - HA ILE 61 lone 1 65 - 1 - Peak 1900 from cnoeabs.peaks (3.90, 3.90, 61.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 61 + HA ILE 61 OK 100 100 - 100 Peak 1901 from cnoeabs.peaks (1.27, 3.90, 61.22 ppm; 3.79 A): 3 out of 10 assignments used, quality = 1.00: * HB ILE 61 + HA ILE 61 OK 100 100 - 100 - 3.0=100 HG2 LYS 58 + HA ILE 61 OK 72 99 - 73 - 9549/4.2=13, 1784/3.2=10...(29) HG2 ARG 66 + HA ILE 61 OK 50 94 - 54 - 9711/3.2=7, 2.9/8368=5...(24) HG12 ILE 67 - HA ILE 61 OK 16 85 - 19 - 1917/3.2=2, ~9616=2...(7) HD2 LYS 52 - HA ILE 61 OK 12 79 - 15 - 1917/3.2=2, ~8369=1...(7) HG12 ILE 28 - HA ILE 61 lone 8 100 - 8 - 1917/3.2=1 HB2 LYS 13 - HA ILE 61 lone 6 68 - 9 - HB3 LYS 98 - HA ILE 61 lone 6 63 - 9 - ~8369=1 HB2 LEU 83 - HA ILE 61 lone 5 68 - 7 - ~9625=1, 1.8/8368=1 QB ALA 93 - HA ILE 61 lone 1 59 - 2 - Peak 1902 from cnoeabs.peaks (0.34, 3.90, 61.22 ppm; 3.10 A): 2 out of 4 assignments used, quality = 0.99: * QG2 ILE 61 + HA ILE 61 OK 98 100 - 98 - 3.2=91, 1922/3.6=15...(20) HB2 LYS 58 + HA ILE 61 OK 54 98 - 56 - 9547/4.2=8, 1910/3.0=8...(27) QD2 LEU 55 - HA ILE 61 OK 38 100 - 39 - 8351/4.2=10, 1910/3.0=5...(17) QG1 VAL 21 - HA ILE 61 lone 3 79 - 4 - Peak 1903 from cnoeabs.peaks (0.04, 3.90, 61.22 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 61 + HA ILE 61 OK 95 100 - 95 - 3.8=70, 2.1/1905=23...(19) HG13 ILE 61 + HA ILE 61 OK 95 100 - 95 - 3.8=70, 2.1/1905=23...(19) Peak 1904 from cnoeabs.peaks (0.03, 3.90, 61.22 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + HA ILE 61 OK 95 100 - 95 - 3.8=70, 2.1/1905=23...(19) HG12 ILE 61 + HA ILE 61 OK 95 100 - 95 - 3.8=70, 2.1/1905=23...(19) Peak 1905 from cnoeabs.peaks (0.10, 3.90, 61.22 ppm; 3.40 A): 3 out of 3 assignments used, quality = 0.95: * QD1 ILE 61 + HA ILE 61 OK 92 100 - 92 - 4.2=55, 1921/3.2=22...(19) QD1 LEU 15 + HA ILE 61 OK 24 95 - 25 - 6804/2.9=5, 1921/3.2=5...(6) QB ALA 22 + HA ILE 61 OK 13 84 - 15 - 11151/2.9=4, 6813/3.6=3...(4) Peak 1906 from cnoeabs.peaks (9.34, 3.90, 61.22 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.83: * H ALA 62 + HA ILE 61 OK 83 100 - 83 - 3.6=53, 1922/3.2=15...(16) H PHE 41 - HA ILE 61 lone 7 73 - 9 - 1922/3.2=2, 6805/2.9=2...(4) H TRP 42 - HA ILE 61 lone 3 59 - 4 - 1922/3.2=1 Peak 1907 from cnoeabs.peaks (6.97, 1.27, 37.07 ppm; 3.42 A): 2 out of 9 assignments used, quality = 0.95: * H ILE 61 + HB ILE 61 OK 92 100 - 92 - 3.9=70, 6804/3.2=19...(13) H ALA 57 + HB ILE 61 OK 42 100 - 43 - 2.9/9543=8, 9539=6...(15) H LYS 58 - HB ILE 61 OK 39 61 - 64 - 9545/3.2=9, 6749=9...(20) QE PHE 41 - HB ILE 61 OK 25 100 - 24 - 1915/2.1=4, ~8382=3...(12) HZ3 TRP 48 - HB ILE 61 poor 8 71 - 11 - ~9297=1, 1915/2.1=1...(4) HE21 GLN 72 - HB ILE 61 lone 6 96 - 6 - 1915/2.1=1, 1899/3.0=1 HD22 ASN 108 - HB ILE 61 lone 2 95 - 2 - HD2 HIS 7 - HB ILE 61 lone 1 96 - 1 - HE22 GLN 19 - HB ILE 61 lone 1 65 - 1 - Peak 1908 from cnoeabs.peaks (3.90, 1.27, 37.07 ppm; 3.83 A): 1 out of 8 assignments used, quality = 1.00: * HA ILE 61 + HB ILE 61 OK 100 100 - 100 - 3.0=100 HD3 PRO 43 - HB ILE 61 poor 8 63 - 12 - 1916/2.1=2, 1940/3.2=2...(4) HA GLU 94 - HB ILE 61 lone 8 85 - 9 - 1916/2.1=2, 1940/3.2=1 HA VAL 69 - HB ILE 61 poor 7 65 - 10 - 1916/2.1=2, 1940/3.2=1...(4) HB2 SER 107 - HB ILE 61 lone 7 99 - 7 - 1916/2.1=2, 1940/3.2=1 HA GLN 81 - HB ILE 61 lone 6 63 - 9 - 1916/2.1=2, ~8373=2, 1940/3.2=1 HA3 GLY 30 - HB ILE 61 lone 5 93 - 6 - 1916/2.1=1 HB3 SER 4 - HB ILE 61 lone 2 71 - 2 - Peak 1909 from cnoeabs.peaks (1.27, 1.27, 37.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 61 + HB ILE 61 OK 100 100 - 100 Peak 1910 from cnoeabs.peaks (0.34, 1.27, 37.07 ppm; 3.06 A): 3 out of 4 assignments used, quality = 1.00: * QG2 ILE 61 + HB ILE 61 OK 100 100 - 100 - 2.1=100 HB2 LYS 58 + HB ILE 61 OK 71 98 - 73 - 9547/3.2=10, 1902/3.0=7...(36) QD2 LEU 55 + HB ILE 61 OK 50 100 - 50 - 8351/3.2=13, 1902/3.0=5...(20) QG1 VAL 21 - HB ILE 61 lone 4 79 - 4 - Peak 1911 from cnoeabs.peaks (0.04, 1.27, 37.07 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 61 + HB ILE 61 OK 100 100 - 100 - 3.0=100 HG13 ILE 61 + HB ILE 61 OK 100 100 - 100 - 3.0=100 Peak 1912 from cnoeabs.peaks (0.03, 1.27, 37.07 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + HB ILE 61 OK 100 100 - 100 - 3.0=100 HG12 ILE 61 + HB ILE 61 OK 100 100 - 100 - 3.0=100 Peak 1913 from cnoeabs.peaks (0.10, 1.27, 37.07 ppm; 3.17 A): 1 out of 3 assignments used, quality = 0.99: * QD1 ILE 61 + HB ILE 61 OK 99 100 - 99 - 3.2=94, 1921/2.1=27...(20) QD1 LEU 15 - HB ILE 61 OK 25 95 - 27 - 1921/2.1=6, 1905/3.0=4...(7) QB ALA 22 - HB ILE 61 OK 12 84 - 14 - 1921/2.1=3, 11151/3.9=3...(4) Peak 1914 from cnoeabs.peaks (9.34, 1.27, 37.07 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 62 + HB ILE 61 OK 100 100 - 100 - 4.4=100 H PHE 41 - HB ILE 61 OK 19 73 - 25 - 1922/2.1=6, 1946/3.2=6...(7) H TRP 42 - HB ILE 61 poor 7 59 - 12 - 1946/3.2=3, 1922/2.1=3...(5) Peak 1915 from cnoeabs.peaks (6.97, 0.34, 15.66 ppm; 3.69 A): 2 out of 9 assignments used, quality = 0.98: * H ILE 61 + QG2 ILE 61 OK 97 100 - 97 - 4.0=80, 2.9/1916=25...(16) H ALA 57 + QG2 ILE 61 OK 50 100 - 50 - 1907/2.1=7, 2.9/9544=6...(16) H LYS 58 - QG2 ILE 61 OK 44 61 - 72 - 9545/3.3=11, 6747=10...(22) QE PHE 41 - QG2 ILE 61 OK 32 100 - 32 - 2.2/8382=6, 1907/2.1=4...(13) HZ3 TRP 48 - QG2 ILE 61 OK 12 71 - 16 - 2.5/8383=3, ~9297=2...(5) HE21 GLN 72 - QG2 ILE 61 OK 11 96 - 11 - 3.5/8373=2, 1899/3.2=1 HD22 ASN 108 - QG2 ILE 61 lone 3 95 - 3 - HD2 HIS 7 - QG2 ILE 61 lone 2 96 - 2 - HE22 GLN 19 - QG2 ILE 61 lone 1 65 - 2 - Peak 1916 from cnoeabs.peaks (3.90, 0.34, 15.66 ppm; 3.15 A): 1 out of 8 assignments used, quality = 0.99: * HA ILE 61 + QG2 ILE 61 OK 99 100 - 99 - 3.2=95, 3.6/1922=16...(20) HA GLN 81 - QG2 ILE 61 lone 6 63 - 10 - 3.0/8373=2 HD3 PRO 43 - QG2 ILE 61 lone 6 63 - 9 - 1908/2.1=1, 1940/3.3=1 HA VAL 69 - QG2 ILE 61 lone 6 65 - 9 - 3.2/9616=1, 1908/2.1=1 HA GLU 94 - QG2 ILE 61 lone 5 85 - 6 - 1908/2.1=1 HB2 SER 107 - QG2 ILE 61 lone 5 99 - 5 - 1908/2.1=1 HA3 GLY 30 - QG2 ILE 61 lone 4 93 - 4 - HB3 SER 4 - QG2 ILE 61 lone 1 71 - 2 - Peak 1917 from cnoeabs.peaks (1.27, 0.34, 15.66 ppm; 2.93 A): 3 out of 10 assignments used, quality = 1.00: * HB ILE 61 + QG2 ILE 61 OK 100 100 - 100 - 2.1=100 HG2 LYS 58 + QG2 ILE 61 OK 72 99 - 72 - 9549/3.3=9, 1784=8...(36) HG2 ARG 66 + QG2 ILE 61 OK 51 94 - 54 - 3.8/9624=8, 4.6/8384=6...(21) HG12 ILE 67 - QG2 ILE 61 OK 15 85 - 18 - 2.1/9616=2, 1.8/8371=1...(4) HD2 LYS 52 - QG2 ILE 61 OK 13 79 - 16 - 1.8/8369=2, 2.9/9616=2 HG12 ILE 28 - QG2 ILE 61 lone 9 100 - 9 - HB3 LYS 98 - QG2 ILE 61 poor 8 63 - 12 - 1.8/8369=2, 3.5/8369=1...(4) HB2 LYS 13 - QG2 ILE 61 poor 8 68 - 12 - 3.0/8369=1, 3.0/8369=1 HB2 LEU 83 - QG2 ILE 61 lone 5 68 - 7 - 3.0/9625=1 QB ALA 93 - QG2 ILE 61 lone 1 59 - 2 - Peak 1918 from cnoeabs.peaks (0.34, 0.34, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 61 + QG2 ILE 61 OK 100 100 - 100 Peak 1919 from cnoeabs.peaks (0.04, 0.34, 15.66 ppm; 3.00 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 61 + QG2 ILE 61 OK 95 100 - 95 - 3.2=84, 2.1/1921=25...(17) HG13 ILE 61 + QG2 ILE 61 OK 95 100 - 95 - 3.2=84, 2.1/1921=25...(16) Peak 1920 from cnoeabs.peaks (0.03, 0.34, 15.66 ppm; 3.00 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + QG2 ILE 61 OK 95 100 - 95 - 3.2=84, 2.1/1921=25...(16) HG12 ILE 61 + QG2 ILE 61 OK 95 100 - 95 - 3.2=84, 2.1/1921=25...(16) Peak 1921 from cnoeabs.peaks (0.10, 0.34, 15.66 ppm; 2.76 A): 3 out of 3 assignments used, quality = 0.92: * QD1 ILE 61 + QG2 ILE 61 OK 88 100 - 88 - 3.3=61, 1913/2.1=17...(22) QD1 LEU 15 + QG2 ILE 61 OK 21 95 - 22 - 1913/2.1=4, 1905/3.2=3...(6) QB ALA 22 + QG2 ILE 61 OK 10 84 - 12 - 1913/2.1=2, 11151/4.0=2...(4) Peak 1922 from cnoeabs.peaks (9.34, 0.34, 15.66 ppm; 3.28 A): 2 out of 3 assignments used, quality = 0.88: * H ALA 62 + QG2 ILE 61 OK 86 100 - 86 - 4.3=44, 1906/3.2=24...(18) H PHE 41 + QG2 ILE 61 OK 14 73 - 18 - 1946/3.3=3, 1914/2.1=3...(7) H TRP 42 - QG2 ILE 61 lone 6 59 - 10 - 4.6/8382=3, 1946/3.3=1...(4) Peak 1923 from cnoeabs.peaks (6.97, 0.04, 25.69 ppm; 4.76 A): 6 out of 18 assignments used, quality = 1.00: * H ILE 61 + HG12 ILE 61 OK 100 100 - 100 - 4.6=100 H ILE 61 + HG13 ILE 61 OK 100 100 - 100 - 4.6=100 H ALA 57 + HG12 ILE 61 OK 56 100 - 56 - 4.5/10761=13...(13) H ALA 57 + HG13 ILE 61 OK 56 100 - 56 - 4.5/10761=13...(13) H LYS 58 + HG12 ILE 61 OK 53 61 - 86 - 9545/2.1=20, 10761=15...(17) H LYS 58 + HG13 ILE 61 OK 52 61 - 86 - 9545/2.1=20, 10761=15...(17) QE PHE 41 - HG12 ILE 61 OK 39 100 - 39 - 10408/2.1=8, 1915/3.2=5...(10) QE PHE 41 - HG13 ILE 61 OK 39 100 - 39 - 10408/2.1=8, 1915/3.2=5...(10) HZ3 TRP 48 - HG12 ILE 61 OK 11 71 - 15 - ~8383=2, 1915/3.2=2...(7) HZ3 TRP 48 - HG13 ILE 61 OK 11 71 - 15 - ~8383=2, 1915/3.2=2...(7) HE21 GLN 72 - HG12 ILE 61 lone 7 96 - 8 - 1915/3.2=2, 1899/3.8=2...(4) HE21 GLN 72 - HG13 ILE 61 lone 7 96 - 8 - 1915/3.2=2, 1899/3.8=2...(4) HD22 ASN 108 - HG12 ILE 61 lone 3 95 - 3 - HD22 ASN 108 - HG13 ILE 61 lone 3 94 - 3 - HD2 HIS 7 - HG12 ILE 61 lone 2 96 - 2 - HD2 HIS 7 - HG13 ILE 61 lone 2 95 - 2 - HE22 GLN 19 - HG12 ILE 61 lone 1 65 - 2 - HE22 GLN 19 - HG13 ILE 61 lone 1 65 - 2 - Peak 1924 from cnoeabs.peaks (3.90, 0.04, 25.69 ppm; 4.30 A): 2 out of 16 assignments used, quality = 1.00: * HA ILE 61 + HG12 ILE 61 OK 100 100 - 100 - 3.8=100 HA ILE 61 + HG13 ILE 61 OK 100 100 - 100 - 3.8=100 HD3 PRO 43 - HG12 ILE 61 poor 8 63 - 13 - ~9550=2, 1940/2.1=2...(6) HD3 PRO 43 - HG13 ILE 61 poor 8 63 - 13 - ~9550=2, 1940/2.1=2...(6) HA GLU 94 - HG12 ILE 61 lone 7 85 - 8 - 1940/2.1=2, 1908/3.0=2 HA VAL 69 - HG12 ILE 61 poor 7 65 - 11 - 1940/2.1=2, 1916/3.2=2...(6) HA GLU 94 - HG13 ILE 61 lone 7 85 - 8 - 1940/2.1=2, 1908/3.0=2 HA VAL 69 - HG13 ILE 61 poor 7 65 - 11 - 1940/2.1=2, 1916/3.2=2...(6) HB2 SER 107 - HG12 ILE 61 lone 7 99 - 7 - 1940/2.1=2, 1908/3.0=2 HB2 SER 107 - HG13 ILE 61 lone 7 99 - 7 - 1940/2.1=2, 1908/3.0=2 HA GLN 81 - HG12 ILE 61 lone 6 63 - 9 - 1916/3.2=2, 1940/2.1=2...(4) HA GLN 81 - HG13 ILE 61 lone 6 63 - 9 - 1916/3.2=2, 1940/2.1=2...(4) HA3 GLY 30 - HG12 ILE 61 lone 6 93 - 6 - 1940/2.1=1, 1908/3.0=1 HA3 GLY 30 - HG13 ILE 61 lone 6 93 - 6 - 1940/2.1=1, 1908/3.0=1 HB3 SER 4 - HG12 ILE 61 lone 2 71 - 3 - HB3 SER 4 - HG13 ILE 61 lone 2 71 - 3 - Peak 1925 from cnoeabs.peaks (1.27, 0.04, 25.69 ppm; 4.61 A): 6 out of 20 assignments used, quality = 1.00: * HB ILE 61 + HG12 ILE 61 OK 100 100 - 100 - 3.0=100 HB ILE 61 + HG13 ILE 61 OK 100 100 - 100 - 3.0=100 HG2 LYS 58 + HG12 ILE 61 OK 97 99 - 98 - 9549/2.1=28...(45) HG2 LYS 58 + HG13 ILE 61 OK 97 99 - 98 - 9549/2.1=28...(45) HG2 ARG 66 + HG12 ILE 61 OK 70 94 - 75 - 9711/3.2=10, ~8376=8...(30) HG2 ARG 66 + HG13 ILE 61 OK 70 94 - 75 - 9711/3.2=10, ~8376=8...(30) HG12 ILE 67 - HG12 ILE 61 OK 31 85 - 37 - ~8374=3, 1.8/10762=3...(18) HG12 ILE 67 - HG13 ILE 61 OK 31 85 - 37 - ~8374=3, 1.8/10762=3...(18) HD2 LYS 52 - HG12 ILE 61 OK 23 79 - 29 - ~8376=4, ~8374=2...(15) HD2 LYS 52 - HG13 ILE 61 OK 23 78 - 29 - ~8376=4, ~8374=2...(15) HG12 ILE 28 - HG12 ILE 61 OK 17 100 - 17 - ~9621=2, 1941/2.1=2...(5) HG12 ILE 28 - HG13 ILE 61 OK 17 100 - 17 - ~9621=2, 1941/2.1=2...(5) HB2 LEU 83 - HG12 ILE 61 OK 12 68 - 17 - ~8380=3, ~10768=2...(5) HB2 LEU 83 - HG13 ILE 61 OK 12 67 - 17 - ~8380=3, ~10768=2...(5) HB2 LYS 13 - HG12 ILE 61 OK 11 68 - 16 - ~8376=2, 1941/2.1=2...(6) HB2 LYS 13 - HG13 ILE 61 OK 11 67 - 16 - ~8376=2, 1941/2.1=2...(6) HB3 LYS 98 - HG12 ILE 61 poor 9 63 - 14 - ~8376=2, ~8369=2...(4) HB3 LYS 98 - HG13 ILE 61 poor 9 63 - 14 - ~8376=2, ~8369=2...(4) QB ALA 93 - HG12 ILE 61 lone 2 59 - 3 - QB ALA 93 - HG13 ILE 61 lone 2 59 - 3 - Peak 1926 from cnoeabs.peaks (0.34, 0.04, 25.69 ppm; 4.00 A): 6 out of 8 assignments used, quality = 1.00: * QG2 ILE 61 + HG12 ILE 61 OK 100 100 - 100 - 3.2=100 QG2 ILE 61 + HG13 ILE 61 OK 100 100 - 100 - 3.2=100 HB2 LYS 58 + HG12 ILE 61 OK 90 98 - 92 - 9547/2.1=22, 1910/3.0=12...(37) HB2 LYS 58 + HG13 ILE 61 OK 89 97 - 92 - 9547/2.1=22, 1910/3.0=12...(37) QD2 LEU 55 + HG12 ILE 61 OK 73 100 - 73 - 8351/2.1=27...(26) QD2 LEU 55 + HG13 ILE 61 OK 73 99 - 73 - 8351/2.1=27...(26) QG1 VAL 21 - HG12 ILE 61 lone 5 79 - 6 - QG1 VAL 21 - HG13 ILE 61 lone 5 78 - 6 - Peak 1927 from cnoeabs.peaks (0.04, 0.04, 25.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 61 + HG12 ILE 61 OK 100 100 - 100 HG13 ILE 61 + HG13 ILE 61 OK 100 100 - 100 Peak 1928 from cnoeabs.peaks (0.03, 0.04, 25.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 61 + HG13 ILE 61 OK 100 100 - 100 HG12 ILE 61 + HG12 ILE 61 OK 100 100 - 100 Reference assignment not found: HG13 ILE 61 - HG12 ILE 61 Peak 1929 from cnoeabs.peaks (0.10, 0.04, 25.69 ppm; 3.36 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 61 + HG12 ILE 61 OK 100 100 - 100 - 2.1=100 QD1 ILE 61 + HG13 ILE 61 OK 100 100 - 100 - 2.1=100 QD1 LEU 15 - HG12 ILE 61 OK 24 95 - 25 - 1921/3.2=5, 1913/3.0=5...(9) QD1 LEU 15 - HG13 ILE 61 OK 24 94 - 25 - 1921/3.2=5, 1913/3.0=5...(9) QB ALA 22 - HG12 ILE 61 OK 11 84 - 13 - 1921/3.2=3, 1913/3.0=3...(4) QB ALA 22 - HG13 ILE 61 OK 11 83 - 13 - 1921/3.2=3, 1913/3.0=3...(4) Peak 1931 from cnoeabs.peaks (6.97, 0.03, 25.69 ppm; 4.76 A): 6 out of 18 assignments used, quality = 1.00: * H ILE 61 + HG13 ILE 61 OK 100 100 - 100 - 4.6=100 H ILE 61 + HG12 ILE 61 OK 100 100 - 100 - 4.6=100 H ALA 57 + HG13 ILE 61 OK 56 100 - 56 - 4.5/10761=13...(13) H ALA 57 + HG12 ILE 61 OK 56 100 - 56 - 4.5/10761=13...(13) H LYS 58 + HG13 ILE 61 OK 53 61 - 86 - 9545/2.1=20, 10761=15...(17) H LYS 58 + HG12 ILE 61 OK 52 61 - 86 - 9545/2.1=20, 10761=15...(17) QE PHE 41 - HG13 ILE 61 OK 39 100 - 39 - 10408/2.1=8, 1915/3.2=5...(10) QE PHE 41 - HG12 ILE 61 OK 39 100 - 39 - 10408/2.1=8, 1915/3.2=5...(10) HZ3 TRP 48 - HG13 ILE 61 OK 11 71 - 15 - ~8383=2, 1915/3.2=2...(7) HZ3 TRP 48 - HG12 ILE 61 OK 11 71 - 15 - ~8383=2, 1915/3.2=2...(7) HE21 GLN 72 - HG13 ILE 61 lone 7 96 - 8 - 1915/3.2=2, 1899/3.8=2...(4) HE21 GLN 72 - HG12 ILE 61 lone 7 96 - 8 - 1915/3.2=2, 1899/3.8=2...(4) HD22 ASN 108 - HG13 ILE 61 lone 3 95 - 3 - HD22 ASN 108 - HG12 ILE 61 lone 3 94 - 3 - HD2 HIS 7 - HG13 ILE 61 lone 2 96 - 2 - HD2 HIS 7 - HG12 ILE 61 lone 2 95 - 2 - HE22 GLN 19 - HG13 ILE 61 lone 1 65 - 2 - HE22 GLN 19 - HG12 ILE 61 lone 1 65 - 2 - Peak 1932 from cnoeabs.peaks (3.90, 0.03, 25.69 ppm; 4.30 A): 2 out of 16 assignments used, quality = 1.00: * HA ILE 61 + HG13 ILE 61 OK 100 100 - 100 - 3.8=100 HA ILE 61 + HG12 ILE 61 OK 100 100 - 100 - 3.8=100 HD3 PRO 43 - HG13 ILE 61 poor 8 63 - 13 - ~9550=2, 1940/2.1=2...(6) HD3 PRO 43 - HG12 ILE 61 poor 8 63 - 13 - ~9550=2, 1940/2.1=2...(6) HA GLU 94 - HG13 ILE 61 lone 7 85 - 8 - 1940/2.1=2, 1908/3.0=2 HA GLU 94 - HG12 ILE 61 lone 7 85 - 8 - 1940/2.1=2, 1908/3.0=2 HA VAL 69 - HG13 ILE 61 poor 7 65 - 11 - 1940/2.1=2, 1916/3.2=2...(6) HA VAL 69 - HG12 ILE 61 poor 7 65 - 11 - 1940/2.1=2, 1916/3.2=2...(6) HB2 SER 107 - HG13 ILE 61 lone 7 99 - 7 - 1940/2.1=2, 1908/3.0=2 HB2 SER 107 - HG12 ILE 61 lone 7 99 - 7 - 1940/2.1=2, 1908/3.0=2 HA GLN 81 - HG13 ILE 61 lone 6 63 - 9 - 1916/3.2=2, 1940/2.1=2...(4) HA GLN 81 - HG12 ILE 61 lone 6 63 - 9 - 1916/3.2=2, 1940/2.1=2...(4) HA3 GLY 30 - HG13 ILE 61 lone 6 93 - 6 - 1940/2.1=1, 1908/3.0=1 HA3 GLY 30 - HG12 ILE 61 lone 6 93 - 6 - 1940/2.1=1, 1908/3.0=1 HB3 SER 4 - HG13 ILE 61 lone 2 71 - 3 - HB3 SER 4 - HG12 ILE 61 lone 2 71 - 3 - Peak 1933 from cnoeabs.peaks (1.27, 0.03, 25.69 ppm; 4.61 A): 6 out of 20 assignments used, quality = 1.00: * HB ILE 61 + HG13 ILE 61 OK 100 100 - 100 - 3.0=100 HB ILE 61 + HG12 ILE 61 OK 100 100 - 100 - 3.0=100 HG2 LYS 58 + HG13 ILE 61 OK 97 99 - 98 - 9549/2.1=28...(45) HG2 LYS 58 + HG12 ILE 61 OK 97 99 - 98 - 9549/2.1=28...(45) HG2 ARG 66 + HG13 ILE 61 OK 70 94 - 75 - 9711/3.2=10, ~8376=8...(29) HG2 ARG 66 + HG12 ILE 61 OK 70 94 - 75 - 9711/3.2=10, ~8376=8...(30) HG12 ILE 67 - HG13 ILE 61 OK 31 85 - 37 - ~8374=3, 1.8/10762=3...(18) HG12 ILE 67 - HG12 ILE 61 OK 31 85 - 37 - ~8374=3, 1.8/10762=3...(18) HD2 LYS 52 - HG13 ILE 61 OK 23 79 - 29 - ~8376=4, ~8374=2...(15) HD2 LYS 52 - HG12 ILE 61 OK 23 78 - 29 - ~8376=4, ~8374=2...(15) HG12 ILE 28 - HG13 ILE 61 OK 17 100 - 17 - ~9621=2, 1941/2.1=2...(5) HG12 ILE 28 - HG12 ILE 61 OK 17 100 - 17 - ~9621=2, 1941/2.1=2...(5) HB2 LEU 83 - HG13 ILE 61 OK 12 68 - 17 - ~8380=3, ~10768=2...(5) HB2 LEU 83 - HG12 ILE 61 OK 12 67 - 17 - ~8380=3, ~10768=2...(5) HB2 LYS 13 - HG13 ILE 61 OK 11 68 - 16 - ~8376=2, 1941/2.1=2...(6) HB2 LYS 13 - HG12 ILE 61 OK 11 67 - 16 - ~8376=2, 1941/2.1=2...(6) HB3 LYS 98 - HG13 ILE 61 poor 9 63 - 14 - ~8376=2, ~8369=2...(4) HB3 LYS 98 - HG12 ILE 61 poor 9 63 - 14 - ~8376=2, ~8369=2...(4) QB ALA 93 - HG13 ILE 61 lone 2 59 - 3 - QB ALA 93 - HG12 ILE 61 lone 2 59 - 3 - Peak 1934 from cnoeabs.peaks (0.34, 0.03, 25.69 ppm; 4.00 A): 6 out of 8 assignments used, quality = 1.00: * QG2 ILE 61 + HG13 ILE 61 OK 100 100 - 100 - 3.2=100 QG2 ILE 61 + HG12 ILE 61 OK 100 100 - 100 - 3.2=100 HB2 LYS 58 + HG13 ILE 61 OK 90 98 - 92 - 9547/2.1=22, 1910/3.0=12...(37) HB2 LYS 58 + HG12 ILE 61 OK 89 97 - 92 - 9547/2.1=22, 1910/3.0=12...(37) QD2 LEU 55 + HG13 ILE 61 OK 73 100 - 73 - 8351/2.1=27...(26) QD2 LEU 55 + HG12 ILE 61 OK 73 99 - 73 - 8351/2.1=27...(26) QG1 VAL 21 - HG13 ILE 61 lone 5 79 - 6 - QG1 VAL 21 - HG12 ILE 61 lone 5 78 - 6 - Peak 1935 from cnoeabs.peaks (0.04, 0.03, 25.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 61 + HG13 ILE 61 OK 100 100 - 100 HG12 ILE 61 + HG12 ILE 61 OK 100 100 - 100 Reference assignment not found: HG12 ILE 61 - HG13 ILE 61 Peak 1936 from cnoeabs.peaks (0.03, 0.03, 25.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + HG13 ILE 61 OK 100 100 - 100 HG12 ILE 61 + HG12 ILE 61 OK 100 100 - 100 Peak 1937 from cnoeabs.peaks (0.10, 0.03, 25.69 ppm; 3.36 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 61 + HG13 ILE 61 OK 100 100 - 100 - 2.1=100 QD1 ILE 61 + HG12 ILE 61 OK 100 100 - 100 - 2.1=100 QD1 LEU 15 - HG13 ILE 61 OK 24 95 - 26 - 1921/3.2=5, 1913/3.0=5...(9) QD1 LEU 15 - HG12 ILE 61 OK 24 94 - 25 - 1921/3.2=5, 1913/3.0=5...(9) QB ALA 22 - HG13 ILE 61 OK 11 84 - 13 - 1921/3.2=3, 1913/3.0=3...(4) QB ALA 22 - HG12 ILE 61 OK 11 83 - 13 - 1921/3.2=3, 1913/3.0=3...(4) Peak 1939 from cnoeabs.peaks (6.97, 0.10, 14.62 ppm; 3.60 A): 3 out of 9 assignments used, quality = 0.97: * H ILE 61 + QD1 ILE 61 OK 89 100 - 89 - 5.0=38, 2.9/1905=21...(16) H LYS 58 + QD1 ILE 61 OK 46 61 - 75 - 9545=17, 3.7/9547=13...(21) H ALA 57 + QD1 ILE 61 OK 44 100 - 44 - 4.5/9545=12, 9539/3.2=5...(16) QE PHE 41 - QD1 ILE 61 OK 28 100 - 28 - 10408=4, 1915/3.3=3...(12) HZ3 TRP 48 - QD1 ILE 61 poor 7 71 - 10 - 1915/3.3=1, 4.3/9639=1 HE21 GLN 72 - QD1 ILE 61 lone 6 96 - 6 - 1915/3.3=1 HD22 ASN 108 - QD1 ILE 61 lone 2 95 - 2 - HD2 HIS 7 - QD1 ILE 61 lone 1 96 - 1 - HE22 GLN 19 - QD1 ILE 61 lone 1 65 - 1 - Peak 1940 from cnoeabs.peaks (3.90, 0.10, 14.62 ppm; 3.66 A): 1 out of 8 assignments used, quality = 0.96: * HA ILE 61 + QD1 ILE 61 OK 96 100 - 96 - 4.2=68, 3.2/1921=25...(19) HD3 PRO 43 - QD1 ILE 61 poor 7 63 - 11 - 2.3/9550=3, 1908/3.2=1 HA VAL 69 - QD1 ILE 61 lone 6 65 - 10 - 3.2/8374=2, 1916/3.3=1 HA GLU 94 - QD1 ILE 61 lone 6 85 - 7 - 1908/3.2=1, 1916/3.3=1 HB2 SER 107 - QD1 ILE 61 lone 5 99 - 5 - 1908/3.2=1, 1916/3.3=1 HA GLN 81 - QD1 ILE 61 lone 5 63 - 8 - 1916/3.3=1, 1908/3.2=1, ~8373=1 HA3 GLY 30 - QD1 ILE 61 lone 4 93 - 5 - HB3 SER 4 - QD1 ILE 61 lone 2 71 - 2 - Peak 1941 from cnoeabs.peaks (1.27, 0.10, 14.62 ppm; 3.11 A): 2 out of 10 assignments used, quality = 0.99: * HB ILE 61 + QD1 ILE 61 OK 97 100 - 97 - 3.2=90, 2.1/1921=26...(20) HG2 LYS 58 + QD1 ILE 61 OK 76 99 - 77 - 9549=13, 3.0/9551=13...(33) HG2 ARG 66 - QD1 ILE 61 OK 43 94 - 46 - 1.8/8376=7, 9711/3.3=5...(24) HG12 ILE 67 - QD1 ILE 61 OK 16 85 - 19 - 2.1/8374=3, 1.8/9396=2...(4) HD2 LYS 52 - QD1 ILE 61 OK 13 79 - 17 - 1.8/8376=3, 2.9/8374=2...(4) HG12 ILE 28 - QD1 ILE 61 OK 10 100 - 10 - 3.2/8374=1, 1.8/9621=1 HB2 LYS 13 - QD1 ILE 61 poor 10 68 - 14 - 3.0/8376=2, 3.0/8376=2...(5) HB3 LYS 98 - QD1 ILE 61 lone 6 63 - 10 - 1.8/8376=2 HB2 LEU 83 - QD1 ILE 61 lone 5 68 - 7 - 3.0/8380=2, 1.8/8377=1 QB ALA 93 - QD1 ILE 61 lone 1 59 - 2 - Peak 1942 from cnoeabs.peaks (0.34, 0.10, 14.62 ppm; 2.62 A): 3 out of 4 assignments used, quality = 0.97: * QG2 ILE 61 + QD1 ILE 61 OK 83 100 - 83 - 3.3=52, 2.1/1913=16...(20) HB2 LYS 58 + QD1 ILE 61 OK 61 98 - 62 - 9547=7, 3.7/9545=7...(27) QD2 LEU 55 + QD1 ILE 61 OK 49 100 - 49 - 8351=15, 3.9/8380=4...(16) QG1 VAL 21 - QD1 ILE 61 lone 4 79 - 5 - Peak 1943 from cnoeabs.peaks (0.04, 0.10, 14.62 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 61 + QD1 ILE 61 OK 100 100 - 100 - 2.1=100 HG13 ILE 61 + QD1 ILE 61 OK 100 100 - 100 - 2.1=100 Peak 1944 from cnoeabs.peaks (0.03, 0.10, 14.62 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + QD1 ILE 61 OK 100 100 - 100 - 2.1=100 HG12 ILE 61 + QD1 ILE 61 OK 100 100 - 100 - 2.1=100 Peak 1945 from cnoeabs.peaks (0.10, 0.10, 14.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 61 + QD1 ILE 61 OK 100 100 - 100 Peak 1946 from cnoeabs.peaks (9.34, 0.10, 14.62 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.95: * H ALA 62 + QD1 ILE 61 OK 95 100 - 95 - 1922/3.3=35, 1906/4.2=35...(24) H PHE 41 - QD1 ILE 61 OK 27 73 - 36 - 1922/3.3=6, 1914/3.2=5...(12) H TRP 42 - QD1 ILE 61 OK 14 59 - 23 - 4.6/11092=4, 3.6/9234=4...(9) Peak 1947 from cnoeabs.peaks (9.34, 4.19, 51.92 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 62 + HA ALA 62 OK 100 100 - 100 - 3.0=100 H ALA 62 - HA ALA 57 OK 13 48 - 26 - 6814=7, 6807/3.0=3...(10) H PHE 41 - HA ALA 62 lone 6 73 - 8 - 1951/2.1=2, 4.5/8571=2 H TRP 42 - HA ALA 62 lone 2 59 - 4 - 4.6/8571=2 H PHE 41 - HA ALA 57 lone 1 29 - 2 - H TRP 42 - HA ALA 57 lone 0 23 - 1 - Peak 1948 from cnoeabs.peaks (4.19, 4.19, 51.92 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HA ALA 62 + HA ALA 62 OK 100 100 - 100 HA ALA 57 - HA ALA 57 OK 41 41 - 100 Peak 1949 from cnoeabs.peaks (1.58, 4.19, 51.92 ppm; 2.64 A): 1 out of 26 assignments used, quality = 1.00: * QB ALA 62 + HA ALA 62 OK 100 100 - 100 - 2.1=100 HB3 LYS 58 - HA ALA 62 OK 13 88 - 15 - 6815/3.0=3, ~8393=3...(6) HB3 LYS 58 - HA ALA 57 OK 11 37 - 29 - 3.7/6744=9, ~9544=3...(12) QB ALA 62 - HA ALA 57 poor 7 48 - 15 - 1952=4, 2.9/6814=2...(5) HB2 ARG 66 - HA ALA 62 lone 7 98 - 7 - 6815/3.0=2, 6820/3.6=1 HB2 LEU 55 - HA ALA 62 lone 5 81 - 6 - 6815/3.0=1 HB3 LEU 83 - HA ALA 62 lone 5 93 - 5 - 6820/3.6=1 HG13 ILE 67 - HA ALA 62 lone 5 90 - 5 - 6820/3.6=1 HG LEU 36 - HA ALA 62 lone 4 99 - 4 - HB2 LEU 55 - HA ALA 57 poor 4 33 - 11 - ~9537=2, ~6732=2...(6) HG LEU 36 - HA ALA 57 lone 2 46 - 5 - 6748/3.6=2 HB3 LYS 13 - HA ALA 62 lone 2 87 - 2 - HB2 ARG 66 - HA ALA 57 lone 2 45 - 5 - HG13 ILE 67 - HA ALA 57 lone 2 38 - 5 - ~9543=1 HG2 ARG 44 - HA ALA 62 lone 2 100 - 2 - HG3 ARG 44 - HA ALA 62 lone 2 100 - 2 - HB2 LEU 70 - HA ALA 62 lone 2 77 - 2 - HG13 ILE 77 - HA ALA 62 lone 2 100 - 2 - HB3 LEU 83 - HA ALA 57 lone 2 41 - 4 - HG13 ILE 77 - HA ALA 57 lone 1 48 - 3 - HB3 LEU 109 - HA ALA 57 lone 1 39 - 3 - HB2 LEU 70 - HA ALA 57 lone 1 31 - 4 - HB3 LEU 109 - HA ALA 62 lone 1 91 - 1 - HB3 LYS 13 - HA ALA 57 lone 1 37 - 2 - HG3 ARG 44 - HA ALA 57 lone 1 48 - 2 - HG2 ARG 44 - HA ALA 57 lone 1 48 - 2 - Peak 1950 from cnoeabs.peaks (8.80, 4.19, 51.92 ppm; 3.07 A): 1 out of 8 assignments used, quality = 0.82: * H GLU 63 + HA ALA 62 OK 82 100 - 82 - 3.6=64, 1954/2.1=25...(8) H GLU 63 - HA ALA 57 poor 8 48 - 17 - 6819=6, 3.0/9670=3...(6) H ILE 90 - HA ALA 62 lone 7 99 - 7 - 1954/2.1=3 H ILE 23 - HA ALA 62 lone 6 100 - 6 - 1954/2.1=2, 6816/3.0=2 H ASN 85 - HA ALA 62 lone 1 77 - 1 - H ILE 90 - HA ALA 57 lone 1 47 - 2 - H ILE 23 - HA ALA 57 lone 0 47 - 1 - H ASN 85 - HA ALA 57 lone 0 31 - 0 - Peak 1951 from cnoeabs.peaks (9.34, 1.58, 18.56 ppm; 2.66 A): 1 out of 3 assignments used, quality = 0.83: * H ALA 62 + QB ALA 62 OK 83 100 - 83 - 2.9=75, 3.6/8389=10...(8) H PHE 41 - QB ALA 62 lone 5 73 - 7 - 4.5/8390=1, 4.5/8386=1 H TRP 42 - QB ALA 62 lone 2 59 - 3 - 4.6/8386=1 Peak 1952 from cnoeabs.peaks (4.19, 1.58, 18.56 ppm; 2.54 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 62 + QB ALA 62 OK 100 100 - 100 - 2.1=100 HA ALA 57 - QB ALA 62 OK 11 93 - 12 - 6814/2.9=2, 1949=2...(4) HA HIS 59 - QB ALA 62 lone 7 88 - 8 - 3.6/8386=3, 6814/2.9=2 HA GLN 72 - QB ALA 62 lone 6 99 - 6 - 4.1/8390=1, 6814/2.9=1 HB THR 5 - QB ALA 62 lone 1 100 - 1 - Peak 1953 from cnoeabs.peaks (1.58, 1.58, 18.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 62 + QB ALA 62 OK 100 100 - 100 Peak 1954 from cnoeabs.peaks (8.80, 1.58, 18.56 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.82: * H GLU 63 + QB ALA 62 OK 82 100 - 82 - 3.7=60, 6819/2.1=25...(11) H ILE 90 - QB ALA 62 lone 8 99 - 8 - 1950/2.1=2, 4.7/9657=1 H ILE 23 - QB ALA 62 lone 7 100 - 7 - 6816/2.9=2, 1950/2.1=2 H ASN 85 - QB ALA 62 lone 1 77 - 1 - Peak 1955 from cnoeabs.peaks (8.80, 3.67, 60.07 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 63 + HA GLU 63 OK 100 100 - 100 - 3.0=100 H ILE 90 - HA GLU 63 OK 24 99 - 25 - 6829/3.6=4, 1965/3.0=3...(10) H ILE 23 - HA GLU 63 OK 18 100 - 18 - 6829/3.6=3, 4.9/1964=3...(8) H ASN 85 - HA GLU 63 lone 4 77 - 6 - 4.6/10021=1 Peak 1956 from cnoeabs.peaks (3.67, 3.67, 60.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 63 + HA GLU 63 OK 100 100 - 100 Peak 1957 from cnoeabs.peaks (2.10, 3.67, 60.07 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 63 + HA GLU 63 OK 100 100 - 100 - 3.0=100 HG2 PRO 35 - HA GLU 63 OK 31 70 - 45 - 1.8/1014=5, 1006=4...(27) HG12 ILE 90 - HA GLU 63 OK 22 61 - 37 - 1.8/1958=5, 1966=4...(16) HG2 GLN 27 - HA GLU 63 OK 21 85 - 25 - 1.8/1959=3, 6822/3.0=2...(11) HG3 GLU 110 - HA GLU 63 OK 20 100 - 20 - 6831/3.6=3, 6822/3.0=2...(8) HB2 GLN 49 - HA GLU 63 lone 4 63 - 7 - 4.5/1962=2 Peak 1958 from cnoeabs.peaks (1.94, 3.67, 60.07 ppm; 3.35 A): 1 out of 17 assignments used, quality = 1.00: * HB3 GLU 63 + HA GLU 63 OK 100 100 - 100 - 3.0=100 HG13 ILE 90 - HA GLU 63 OK 42 99 - 43 - 1973=5, 6823/3.0=4...(17) HG3 PRO 35 - HA GLU 63 OK 27 59 - 45 - 1.8/1957=6, 2.3/1959=5...(27) HB2 GLN 27 - HA GLU 63 OK 18 73 - 25 - 3.0/1957=3, 4.6/10457=3...(7) HB3 GLN 27 - HA GLU 63 OK 17 68 - 25 - 3.0/1957=3, 4.6/10457=3...(7) HB3 LEU 70 - HA GLU 63 OK 13 100 - 13 - 2.9/9669=2, 1.8/1963=2 HB2 GLU 54 - HA GLU 63 OK 11 97 - 11 - 1973=1 HB3 GLU 101 - HA GLU 63 OK 11 100 - 11 - 4.0/1961=2, 6832/3.6=2...(4) HB3 GLN 89 - HA GLU 63 OK 10 99 - 11 - 3516/3.0=3, 4.7/1955=2, ~3507=1 HB2 GLU 56 - HA GLU 63 poor 9 79 - 12 - 4.0/10457=3, 3.0/9527=3 HG3 PRO 100 - HA GLU 63 lone 7 93 - 8 - 6832/3.6=2, 9683/5.0=1 HG2 PRO 100 - HA GLU 63 lone 7 93 - 8 - 6832/3.6=2, 9683/5.0=1 HB VAL 69 - HA GLU 63 lone 4 79 - 5 - HG3 PRO 43 - HA GLU 63 lone 3 95 - 4 - HB2 GLU 94 - HA GLU 63 lone 3 63 - 5 - HB2 LYS 31 - HA GLU 63 lone 3 65 - 5 - HB3 GLN 19 - HA GLU 63 lone 1 63 - 1 - Peak 1959 from cnoeabs.peaks (2.17, 3.67, 60.07 ppm; 2.96 A): 3 out of 12 assignments used, quality = 0.96: * HG2 GLU 63 + HA GLU 63 OK 75 100 - 75 - 4.1=39, 1.8/1987=8...(25) HG3 GLU 63 + HA GLU 63 OK 75 100 - 75 - 4.1=39, 1.8/1987=8...(25) HB2 PRO 35 + HA GLU 63 OK 34 99 - 34 - 2.3/1957=4, 2.3/1014=3...(14) HG3 GLN 27 - HA GLU 63 OK 19 99 - 19 - 1.8/1957=3, 738/3.0=2...(8) HG12 ILE 90 - HA GLU 63 OK 16 61 - 26 - 1.8/1958=4, ~6823=2...(10) HG2 GLU 110 - HA GLU 63 OK 14 99 - 14 - 1.8/1957=3, 3069/3.0=2...(6) HG3 GLN 96 - HA GLU 63 lone 8 82 - 9 - 3.0/1964=2 HB3 GLU 54 - HA GLU 63 lone 5 77 - 6 - 1.8/1958=1 HB VAL 102 - HA GLU 63 lone 4 96 - 5 - HG2 GLU 94 - HA GLU 63 lone 3 82 - 4 - HB3 GLU 94 - HA GLU 63 lone 3 88 - 3 - HB2 ASN 20 - HA GLU 63 lone 1 63 - 1 - Peak 1960 from cnoeabs.peaks (2.17, 3.67, 60.07 ppm; 2.96 A): 3 out of 12 assignments used, quality = 0.96: HG2 GLU 63 + HA GLU 63 OK 75 100 - 75 - 4.1=39, 1.8/1987=8...(25) * HG3 GLU 63 + HA GLU 63 OK 75 100 - 75 - 4.1=39, 1.8/1987=8...(25) HB2 PRO 35 + HA GLU 63 OK 33 99 - 34 - 2.3/1957=4, 2.3/1014=3...(14) HG3 GLN 27 - HA GLU 63 OK 19 98 - 19 - 1.8/1957=3, 738/3.0=2...(8) HG12 ILE 90 - HA GLU 63 OK 16 63 - 26 - 1.8/1958=4, ~6823=2...(10) HG2 GLU 110 - HA GLU 63 OK 14 100 - 14 - 1.8/1957=3, 3069/3.0=2...(6) HG3 GLN 96 - HA GLU 63 lone 7 81 - 9 - 3.0/1964=2 HB3 GLU 54 - HA GLU 63 lone 5 79 - 6 - 1.8/1958=1 HB VAL 102 - HA GLU 63 lone 4 95 - 5 - HG2 GLU 94 - HA GLU 63 lone 3 84 - 4 - HB3 GLU 94 - HA GLU 63 lone 3 90 - 4 - HB2 ASN 20 - HA GLU 63 lone 1 61 - 1 - Peak 1961 from cnoeabs.peaks (8.85, 3.67, 60.07 ppm; 3.64 A): 1 out of 5 assignments used, quality = 1.00: * H ALA 64 + HA GLU 63 OK 100 100 - 100 - 3.6=100 H LYS 13 - HA GLU 63 OK 18 100 - 18 - 6826/3.0=3, 1971/3.0=2...(8) H GLU 101 - HA GLU 63 OK 15 100 - 15 - 6826/3.0=3, 1971/3.0=3...(6) H SER 105 - HA GLU 63 lone 7 96 - 8 - 6826/3.0=1, 1971/3.0=1 H TRP 80 - HA GLU 63 lone 5 70 - 7 - 7159=1 Peak 1962 from cnoeabs.peaks (7.83, 3.67, 60.07 ppm; 4.01 A): 3 out of 4 assignments used, quality = 0.79: * H ARG 66 + HA GLU 63 OK 66 100 - 67 - 6851=17, 6852/3.6=16...(18) H THR 37 + HA GLU 63 OK 21 98 - 21 - 6838/3.6=4, 9694/5.0=2...(6) HE22 GLN 49 + HA GLU 63 OK 20 100 - 20 - 6838/3.6=4, 9694/5.0=3...(5) H ALA 47 - HA GLU 63 lone 8 84 - 10 - 6838/3.6=2, 9694/5.0=1...(4) Peak 1963 from cnoeabs.peaks (1.59, 3.67, 60.07 ppm; 3.48 A): 3 out of 19 assignments used, quality = 0.93: QB ALA 62 + HA GLU 63 OK 76 98 - 78 - 1954/3.0=25...(17) HG13 ILE 67 + HA GLU 63 OK 48 99 - 49 - 2.1/9750=11, 8410/3.6=6...(15) * HB2 ARG 66 + HA GLU 63 OK 43 100 - 44 - 1.8/1964=10, 3.9/1962=10...(13) HB3 LEU 83 - HA GLU 63 OK 22 73 - 30 - 6820/3.0=3, 3.1/10579=3...(13) HB2 LEU 55 - HA GLU 63 OK 21 96 - 22 - 3.0/1964=3, 4.6/10457=2...(7) HB ILE 28 - HA GLU 63 OK 19 75 - 25 - 3.9/10457=4, 8171=3...(7) HG LEU 36 - HA GLU 63 OK 18 88 - 20 - 3.0/1964=3, 2.1/9163=2...(6) HB2 LEU 70 - HA GLU 63 OK 14 95 - 15 - 2.9/9669=2, 1.8/1958=2 HB3 LYS 13 - HA GLU 63 OK 14 99 - 14 - 263/3.6=3, 4.0/1961=2...(4) HD2 LYS 58 - HA GLU 63 OK 11 73 - 15 - 3.0/9662=2, 1.8/9565=2...(5) HB3 LYS 58 - HA GLU 63 poor 9 65 - 13 - 3.0/9662=2, 6820/3.0=1...(4) HG2 ARG 44 - HA GLU 63 lone 5 96 - 5 - HG3 ARG 44 - HA GLU 63 lone 5 94 - 5 - HG13 ILE 77 - HA GLU 63 lone 4 96 - 4 - HD3 LYS 31 - HA GLU 63 lone 3 68 - 5 - HD2 LYS 31 - HA GLU 63 lone 3 68 - 5 - HB2 GLN 50 - HA GLU 63 lone 3 65 - 5 - HB2 ARG 44 - HA GLU 63 lone 2 73 - 3 - HB3 LEU 109 - HA GLU 63 lone 2 70 - 2 - Peak 1964 from cnoeabs.peaks (1.71, 3.67, 60.07 ppm; 3.67 A): 6 out of 7 assignments used, quality = 0.80: * HB3 ARG 66 + HA GLU 63 OK 46 100 - 46 - 3.9/1962=11, 2042=8...(13) HG12 ILE 23 + HA GLU 63 OK 28 100 - 28 - 627/3.0=5, 9689/3.6=3...(10) HB2 GLN 96 + HA GLU 63 OK 17 99 - 17 - 9689/3.6=3, 8396/4.1=2...(6) HB3 LEU 36 + HA GLU 63 OK 16 73 - 22 - 4.6/1962=3, 3.1/9163=2...(8) HB3 LYS 88 + HA GLU 63 OK 16 85 - 18 - 1.8/10061=3, 10063=2...(5) HG LEU 55 + HA GLU 63 OK 15 79 - 19 - 3.0/1963=2, 9689/3.6=2...(6) HB VAL 25 - HA GLU 63 lone 9 100 - 9 - 9689/3.6=1 Peak 1965 from cnoeabs.peaks (8.80, 2.10, 29.37 ppm; 3.65 A): 2 out of 8 assignments used, quality = 0.93: * H GLU 63 + HB2 GLU 63 OK 89 100 - 89 - 4.0=73, 6829/4.4=17...(11) H ILE 90 + HG12 ILE 90 OK 35 58 - 60 - 4.7=48, 3570/2.1=9...(4) H GLU 63 - HG12 ILE 90 OK 22 60 - 37 - 6823/1.8=7, 6822=6...(12) H ILE 90 - HB2 GLU 63 OK 22 99 - 22 - 1955/3.0=5, 1972/1.8=3...(7) H ILE 23 - HB2 GLU 63 OK 12 100 - 12 - 1955/3.0=3, 6829/4.4=3...(5) H ILE 23 - HG12 ILE 90 poor 9 58 - 15 - 3542/3.0=2, 3535/3.8=2...(6) H ASN 85 - HB2 GLU 63 lone 2 77 - 3 - H ASN 85 - HG12 ILE 90 lone 1 39 - 4 - Peak 1966 from cnoeabs.peaks (3.67, 2.10, 29.37 ppm; 3.49 A): 2 out of 24 assignments used, quality = 1.00: * HA GLU 63 + HB2 GLU 63 OK 100 100 - 100 - 3.0=100 HD2 PRO 35 + HB2 GLU 63 OK 46 90 - 51 - 1973/1.8=4, 964=4...(30) HA GLU 63 - HG12 ILE 90 OK 25 60 - 42 - 1957=6, 1958/1.8=5...(16) HB3 SER 34 - HB2 GLU 63 OK 18 91 - 20 - 8235/1.8=3, ~8230=2...(8) HA LEU 83 - HB2 GLU 63 OK 15 98 - 16 - 6821/4.0=2, 3.7/9677=2...(8) HA GLN 96 - HB2 GLU 63 OK 10 90 - 11 - 6830/4.4=1, ~1964=1 HA LEU 55 - HB2 GLU 63 poor 7 70 - 10 - HB3 PHE 79 - HB2 GLU 63 lone 5 100 - 5 - HB3 SER 9 - HG12 ILE 90 lone 4 45 - 9 - 8040/2.1=1 HA2 GLY 97 - HB2 GLU 63 lone 4 99 - 4 - HB2 SER 9 - HG12 ILE 90 lone 4 42 - 9 - 8040/2.1=1 HA GLN 50 - HB2 GLU 63 lone 3 85 - 4 - HB3 SER 9 - HB2 GLU 63 lone 3 85 - 3 - HB2 SER 9 - HB2 GLU 63 lone 3 82 - 3 - HB3 PHE 79 - HG12 ILE 90 lone 3 58 - 5 - ~10835=2 HA LEU 55 - HG12 ILE 90 lone 2 34 - 7 - HA LEU 83 - HG12 ILE 90 lone 2 55 - 4 - HB3 SER 34 - HG12 ILE 90 lone 1 49 - 3 - HB3 SER 38 - HB2 GLU 63 lone 1 82 - 2 - HD2 PRO 35 - HG12 ILE 90 lone 1 48 - 2 - HA GLN 50 - HG12 ILE 90 lone 1 45 - 1 - HB3 SER 38 - HG12 ILE 90 lone 1 42 - 1 - HA GLN 96 - HG12 ILE 90 lone 1 48 - 1 - HA2 GLY 97 - HG12 ILE 90 lone 0 58 - 1 - Peak 1967 from cnoeabs.peaks (2.10, 2.10, 29.37 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 63 + HB2 GLU 63 OK 100 100 - 100 HG12 ILE 90 - HG12 ILE 90 OK 30 30 - 100 Peak 1968 from cnoeabs.peaks (1.94, 2.10, 29.37 ppm; 2.64 A): 2 out of 34 assignments used, quality = 1.00: * HB3 GLU 63 + HB2 GLU 63 OK 100 100 - 100 - 1.8=100 HG13 ILE 90 + HG12 ILE 90 OK 56 56 - 100 - 1.8=100 HG13 ILE 90 - HB2 GLU 63 OK 23 99 - 23 - 1974=3, 1958/3.0=2...(5) HG3 PRO 35 - HB2 GLU 63 OK 19 59 - 33 - 2.3/1966=3, 2.3/1969=2...(17) HB2 GLU 54 - HG12 ILE 90 OK 14 55 - 25 - 1974=2, 10462/2.1=1...(11) HB2 GLN 27 - HB2 GLU 63 OK 13 73 - 17 - 3.0/738=1, 711=1...(4) HB3 GLN 27 - HB2 GLU 63 OK 11 68 - 17 - 3.0/738=1, 711=1, 1.8/711=1 HB2 GLU 94 - HG12 ILE 90 OK 11 31 - 37 - ~10115=5, ~10118=3...(17) HB3 GLU 63 - HG12 ILE 90 OK 11 60 - 19 - 3.0/1957=2, 1974=2...(6) HB3 GLU 101 - HB2 GLU 63 lone 7 100 - 7 - 1974=1, 4.0/1971=1 HB3 LEU 70 - HB2 GLU 63 lone 6 100 - 6 - HB2 GLU 54 - HB2 GLU 63 lone 6 97 - 6 - HB3 LEU 70 - HG12 ILE 90 lone 6 59 - 9 - ~2208=1 HB3 GLN 89 - HB2 GLU 63 lone 5 99 - 5 - 3516/4.0=1 HB3 GLN 89 - HG12 ILE 90 lone 4 56 - 8 - 3516/4.7=5 HG3 PRO 100 - HB2 GLU 63 lone 4 93 - 4 - HG2 PRO 100 - HB2 GLU 63 lone 4 93 - 4 - HB3 GLU 101 - HG12 ILE 90 lone 3 59 - 6 - HB VAL 69 - HG12 ILE 90 lone 3 40 - 7 - HB2 GLU 56 - HB2 GLU 63 lone 3 79 - 4 - HB VAL 69 - HB2 GLU 63 lone 2 79 - 3 - HG2 PRO 100 - HG12 ILE 90 lone 2 51 - 3 - HG3 PRO 100 - HG12 ILE 90 lone 2 51 - 3 - HB2 GLU 94 - HB2 GLU 63 lone 2 63 - 3 - HB2 LYS 31 - HB2 GLU 63 lone 2 65 - 2 - HG3 PRO 43 - HB2 GLU 63 lone 2 95 - 2 - HB2 GLN 27 - HG12 ILE 90 lone 1 37 - 3 - HB2 LYS 31 - HG12 ILE 90 lone 1 32 - 3 - HB3 GLN 27 - HG12 ILE 90 lone 1 33 - 3 - HG3 PRO 43 - HG12 ILE 90 lone 0 52 - 1 - HB3 GLN 19 - HB2 GLU 63 lone 0 63 - 1 - HB3 GLN 19 - HG12 ILE 90 lone 0 31 - 1 - HG3 PRO 35 - HG12 ILE 90 lone 0 29 - 1 - HB2 GLU 56 - HG12 ILE 90 lone 0 40 - 0 - Peak 1969 from cnoeabs.peaks (2.17, 2.10, 29.37 ppm; 2.65 A): 2 out of 23 assignments used, quality = 0.97: * HG2 GLU 63 + HB2 GLU 63 OK 83 100 - 83 - 3.0=70, 1.8/1988=10...(17) HG3 GLU 63 + HB2 GLU 63 OK 83 100 - 83 - 3.0=70, 1.8/1988=10...(17) HB2 PRO 35 - HB2 GLU 63 OK 31 99 - 31 - 3.0/1966=3, 1959/3.0=2...(11) HG2 GLU 94 - HG12 ILE 90 OK 19 42 - 45 - 10115/2.1=10, ~10118=5...(13) HG2 GLU 110 - HB2 GLU 63 OK 17 99 - 17 - 3069=4, 3.0/3062=2...(5) HB3 GLU 94 - HG12 ILE 90 OK 17 47 - 37 - ~10115=5, ~10118=3...(17) HG3 GLN 27 - HB2 GLU 63 OK 17 99 - 17 - 738=3, 1959/3.0=1...(4) HG2 GLU 63 - HG12 ILE 90 OK 11 60 - 19 - 1988=2, 1989/1.8=2...(4) HG3 GLU 63 - HG12 ILE 90 OK 11 60 - 19 - 1988=2, 1989/1.8=2...(4) HG12 ILE 90 - HB2 GLU 63 poor 10 61 - 16 - 1.8/1974=2, 1960/3.0=1, ~1958=1 HB3 GLU 54 - HG12 ILE 90 poor 8 39 - 22 - 3.0/1649=1, 1.8/1974=1...(8) HG3 GLN 96 - HB2 GLU 63 lone 5 82 - 6 - HB VAL 102 - HB2 GLU 63 lone 4 96 - 4 - HB3 GLU 54 - HB2 GLU 63 lone 3 77 - 4 - HB3 GLU 94 - HB2 GLU 63 lone 2 88 - 2 - HG2 GLU 94 - HB2 GLU 63 lone 2 82 - 2 - HG3 GLN 27 - HG12 ILE 90 lone 1 56 - 2 - HB VAL 102 - HG12 ILE 90 lone 1 53 - 1 - HB2 PRO 35 - HG12 ILE 90 lone 0 57 - 1 - HG3 GLN 96 - HG12 ILE 90 lone 0 42 - 1 - HB2 ASN 20 - HB2 GLU 63 lone 0 63 - 1 - HG2 GLU 110 - HG12 ILE 90 lone 0 58 - 1 - HB2 ASN 20 - HG12 ILE 90 lone 0 31 - 0 - Peak 1970 from cnoeabs.peaks (2.17, 2.10, 29.37 ppm; 2.65 A): 2 out of 23 assignments used, quality = 0.97: HG2 GLU 63 + HB2 GLU 63 OK 83 100 - 83 - 3.0=70, 1.8/1988=10...(17) * HG3 GLU 63 + HB2 GLU 63 OK 83 100 - 83 - 3.0=70, 1.8/1988=10...(17) HB2 PRO 35 - HB2 GLU 63 OK 31 99 - 31 - 3.0/1966=3, 1959/3.0=2...(11) HG2 GLU 94 - HG12 ILE 90 OK 19 44 - 45 - 10115/2.1=10, ~10118=5...(13) HB3 GLU 94 - HG12 ILE 90 OK 18 48 - 37 - ~10115=5, ~10118=3...(17) HG2 GLU 110 - HB2 GLU 63 OK 18 100 - 17 - 3069=4, 3.0/3062=2...(5) HG3 GLN 27 - HB2 GLU 63 OK 17 98 - 17 - 738=3, 1959/3.0=1...(4) HG2 GLU 63 - HG12 ILE 90 OK 11 60 - 19 - 1988=2, 1989/1.8=2...(4) HG3 GLU 63 - HG12 ILE 90 OK 11 60 - 19 - 1988=2, 1989/1.8=2...(4) HG12 ILE 90 - HB2 GLU 63 OK 10 63 - 16 - 1.8/1974=2, 1960/3.0=1, ~1958=1 HB3 GLU 54 - HG12 ILE 90 poor 9 40 - 22 - 3.0/1649=1, 1.8/1974=1...(8) HG3 GLN 96 - HB2 GLU 63 lone 5 81 - 6 - HB VAL 102 - HB2 GLU 63 lone 4 95 - 4 - HB3 GLU 54 - HB2 GLU 63 lone 3 79 - 4 - HB3 GLU 94 - HB2 GLU 63 lone 2 90 - 2 - HG2 GLU 94 - HB2 GLU 63 lone 2 84 - 2 - HG3 GLN 27 - HG12 ILE 90 lone 1 56 - 2 - HB VAL 102 - HG12 ILE 90 lone 1 52 - 1 - HB2 PRO 35 - HG12 ILE 90 lone 0 56 - 1 - HG3 GLN 96 - HG12 ILE 90 lone 0 41 - 1 - HB2 ASN 20 - HB2 GLU 63 lone 0 61 - 1 - HG2 GLU 110 - HG12 ILE 90 lone 0 58 - 1 - HB2 ASN 20 - HG12 ILE 90 lone 0 30 - 0 - Peak 1971 from cnoeabs.peaks (8.85, 2.10, 29.37 ppm; 3.55 A): 4 out of 10 assignments used, quality = 0.89: * H ALA 64 + HB2 GLU 63 OK 83 100 - 83 - 4.4=54, 6829/4.0=18...(18) H GLU 101 + HB2 GLU 63 OK 14 100 - 14 - 1961/3.0=3, 7265/1.8=3...(6) H LYS 13 + HB2 GLU 63 OK 12 100 - 12 - 1961/3.0=3, 6826/4.0=2...(5) H ALA 64 + HG12 ILE 90 OK 12 60 - 20 - 6831=4, 6832/1.8=4...(6) H SER 105 - HB2 GLU 63 lone 5 96 - 5 - 1961/3.0=1 H LYS 13 - HG12 ILE 90 lone 5 59 - 8 - 6116/2.1=4, 6111/3.8=2 H GLU 101 - HG12 ILE 90 lone 3 59 - 5 - 7265/1.8=1 H TRP 80 - HB2 GLU 63 lone 3 70 - 4 - H SER 105 - HG12 ILE 90 lone 1 53 - 2 - H TRP 80 - HG12 ILE 90 lone 0 34 - 1 - Peak 1972 from cnoeabs.peaks (8.80, 1.94, 29.37 ppm; 3.46 A): 3 out of 20 assignments used, quality = 0.95: * H GLU 63 + HB3 GLU 63 OK 84 100 - 84 - 4.0=62, 6822/1.8=20...(11) H ILE 90 + HG13 ILE 90 OK 52 95 - 54 - 4.7=41, 3570/2.1=8...(5) H GLU 63 + HG13 ILE 90 OK 36 97 - 38 - 6823=8, 6822/1.8=5...(15) H ILE 90 - HB3 GLU 63 OK 22 99 - 22 - 1955/3.0=4, 1965/1.8=4...(8) H ILE 23 - HG13 ILE 90 OK 14 96 - 14 - 3542/3.0=2, 3535/3.8=2...(6) H ILE 23 - HB3 GLU 63 OK 12 100 - 12 - 1955/3.0=3, 6829/4.4=2...(5) H ILE 90 - HB2 GLU 54 OK 10 95 - 11 - 3556/1.8=2, 4.9/10462=2...(4) H GLU 63 - HB3 GLU 101 lone 9 100 - 9 - 6826/4.0=2, 6823=2...(4) H GLU 63 - HB2 GLU 54 lone 8 97 - 8 - 6823=2, 3.0/1958=1 H ILE 90 - HB2 GLU 94 poor 7 54 - 14 - 7612/3.0=3, 3556/1.8=2...(7) H ILE 90 - HB3 GLU 101 lone 3 99 - 3 - H ASN 85 - HG13 ILE 90 lone 3 72 - 4 - H GLU 63 - HB2 GLU 94 lone 3 56 - 5 - H ASN 85 - HB3 GLU 63 lone 3 77 - 3 - H ILE 23 - HB2 GLU 54 lone 2 96 - 2 - H ASN 85 - HB2 GLU 54 lone 2 71 - 3 - H ILE 23 - HB3 GLU 101 lone 1 99 - 1 - H ASN 85 - HB2 GLU 94 lone 1 37 - 3 - H ASN 85 - HB3 GLU 101 lone 1 77 - 1 - H ILE 23 - HB2 GLU 94 lone 1 55 - 1 - Peak 1973 from cnoeabs.peaks (3.67, 1.94, 29.37 ppm; 3.38 A): 1 out of 60 assignments used, quality = 1.00: * HA GLU 63 + HB3 GLU 63 OK 100 100 - 100 - 3.0=100 HD2 PRO 35 - HB3 GLU 63 OK 45 90 - 50 - 1966/1.8=6, 1980/3.0=3...(32) HA GLU 63 - HG13 ILE 90 OK 43 97 - 44 - 1958=7, 3.0/6823=4...(17) HB3 SER 34 - HB3 GLU 63 OK 18 91 - 20 - 8235=3, 1.8/8230=3...(7) HA LEU 83 - HB3 GLU 63 OK 16 98 - 16 - 6821/4.0=2, 1966/1.8=2...(7) HA LEU 55 - HB2 GLU 54 OK 15 64 - 24 - 3.0/6698=5, ~6699=5...(6) HA GLU 63 - HB2 GLU 54 OK 11 97 - 12 - 1958=2 HA GLU 63 - HB3 GLU 101 OK 11 100 - 11 - 1961/4.0=2, 1958=2...(4) HA GLN 96 - HB2 GLU 54 poor 10 83 - 12 - ~7200=2, ~2640=2...(5) HA GLN 96 - HB3 GLU 63 poor 10 90 - 11 - 6830/4.4=1, 1966/1.8=1, ~1964=1 HA LEU 55 - HB3 GLU 63 poor 8 70 - 12 - HA2 GLY 97 - HB2 GLU 94 poor 8 55 - 15 - ~8520=7, ~10140=7 HB3 SER 9 - HG13 ILE 90 lone 7 80 - 9 - 8040/2.1=1 HA LEU 83 - HB2 GLU 54 lone 7 93 - 7 - 10559/4.0=1 HB2 SER 9 - HG13 ILE 90 lone 7 77 - 9 - 8040/2.1=1 HA LEU 55 - HG13 ILE 90 lone 6 64 - 9 - 3.0/6698=1, ~6699=1, ~1638=1 HB3 PHE 79 - HB3 GLU 63 lone 5 100 - 5 - HA LEU 83 - HB2 GLU 94 lone 5 52 - 10 - 10559/3.9=1, 10525/4.2=1...(5) HA LEU 83 - HG13 ILE 90 lone 5 93 - 5 - HB3 PHE 79 - HG13 ILE 90 lone 5 96 - 5 - ~10835=2 HB3 SER 38 - HB2 GLU 54 lone 4 76 - 6 - ~9461=1 HA GLN 50 - HB2 GLU 54 lone 4 79 - 5 - 6676/4.0=1 HB3 SER 34 - HG13 ILE 90 lone 4 85 - 4 - HA2 GLY 97 - HB3 GLU 63 lone 3 99 - 3 - HA GLN 50 - HB3 GLU 63 lone 3 85 - 4 - HA GLU 63 - HB2 GLU 94 lone 3 56 - 5 - HB3 SER 9 - HB3 GLU 63 lone 3 85 - 3 - HB2 SER 9 - HB3 GLU 63 lone 3 82 - 3 - HD2 PRO 35 - HB2 GLU 54 lone 3 83 - 3 - HA LEU 83 - HB3 GLU 101 lone 3 97 - 3 - HD2 PRO 35 - HG13 ILE 90 lone 3 84 - 3 - HA LEU 55 - HB3 GLU 101 lone 2 69 - 3 - HA LEU 55 - HB2 GLU 94 lone 2 32 - 6 - ~6699=1, 3.0/6698=1, ~1638=1 HA GLN 96 - HB2 GLU 94 lone 2 45 - 4 - 10960/3.9=2 HB3 SER 34 - HB2 GLU 54 lone 2 85 - 2 - HA GLN 50 - HB3 GLU 101 lone 2 85 - 2 - HB3 PHE 79 - HB3 GLU 101 lone 2 99 - 2 - HA GLN 50 - HG13 ILE 90 lone 1 80 - 2 - HA GLN 96 - HB3 GLU 101 lone 1 89 - 2 - HB3 SER 34 - HB3 GLU 101 lone 1 90 - 2 - HB3 SER 38 - HB3 GLU 63 lone 1 82 - 2 - HA GLN 96 - HG13 ILE 90 lone 1 84 - 2 - HB3 SER 38 - HG13 ILE 90 lone 1 77 - 2 - HD2 PRO 35 - HB3 GLU 101 lone 1 89 - 1 - HB3 SER 9 - HB3 GLU 101 lone 1 85 - 1 - HB3 PHE 79 - HB2 GLU 54 lone 1 96 - 1 - HB2 SER 9 - HB3 GLU 101 lone 1 82 - 1 - HA2 GLY 97 - HB2 GLU 54 lone 1 95 - 1 - HB3 SER 34 - HB2 GLU 94 lone 1 46 - 2 - HA2 GLY 97 - HG13 ILE 90 lone 1 96 - 1 - HD2 PRO 35 - HB2 GLU 94 lone 1 45 - 2 - HB3 SER 9 - HB2 GLU 54 lone 1 79 - 1 - HB2 SER 9 - HB2 GLU 54 lone 1 76 - 1 - HB3 SER 38 - HB3 GLU 101 lone 1 82 - 1 - HA2 GLY 97 - HB3 GLU 101 lone 1 99 - 1 - HB3 PHE 79 - HB2 GLU 94 lone 1 55 - 1 - HB3 SER 38 - HB2 GLU 94 lone 0 40 - 1 - HA GLN 50 - HB2 GLU 94 lone 0 42 - 1 - HB3 SER 9 - HB2 GLU 94 lone 0 42 - 1 - HB2 SER 9 - HB2 GLU 94 lone 0 40 - 1 - Peak 1974 from cnoeabs.peaks (2.10, 1.94, 29.37 ppm; 2.49 A): 2 out of 30 assignments used, quality = 1.00: * HB2 GLU 63 + HB3 GLU 63 OK 100 100 - 100 - 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 56 56 - 100 - 1.8=100 HG2 PRO 35 - HB3 GLU 63 OK 21 70 - 30 - 1957/3.0=2, 2.3/1973=2...(14) HB2 GLU 63 - HG13 ILE 90 OK 19 97 - 20 - 1968=3, 3.0/1958=2, 4.0/6823=2 HG3 GLU 110 - HB3 GLU 63 OK 12 100 - 12 - 3075/3.0=2, 3075/3.0=2...(4) HG2 GLN 27 - HB3 GLU 63 OK 12 85 - 14 - 1957/3.0=2, 730/3.0=1, 730/3.0=1 HG12 ILE 90 - HB2 GLU 54 OK 11 56 - 20 - 1968=2, 2.1/10462=1...(4) HG12 ILE 90 - HB3 GLU 63 poor 10 61 - 16 - 1957/3.0=2, 1968=1...(4) HG12 ILE 90 - HB2 GLU 94 poor 9 28 - 32 - ~10115=4, ~10118=3...(13) HB2 GLU 63 - HB3 GLU 101 lone 6 100 - 6 - HB2 GLU 63 - HB2 GLU 54 lone 5 97 - 5 - HB2 GLN 49 - HB2 GLU 54 lone 3 58 - 5 - HG12 ILE 90 - HB3 GLU 101 lone 3 61 - 5 - HG2 GLN 27 - HG13 ILE 90 lone 2 80 - 3 - HB2 GLN 49 - HB3 GLU 63 lone 1 63 - 2 - HB2 GLN 49 - HB3 GLU 101 lone 1 63 - 2 - HB2 GLU 63 - HB2 GLU 94 lone 1 56 - 2 - HB2 GLN 49 - HG13 ILE 90 lone 1 58 - 2 - HG3 GLU 110 - HG13 ILE 90 lone 1 97 - 1 - HG3 GLU 110 - HB2 GLU 54 lone 1 96 - 1 - HB2 GLN 49 - HB2 GLU 94 lone 1 29 - 3 - HG2 GLN 27 - HB2 GLU 54 lone 1 79 - 1 - HG2 GLN 27 - HB2 GLU 94 lone 1 42 - 2 - HG2 GLN 27 - HB3 GLU 101 lone 1 85 - 1 - HG2 PRO 35 - HG13 ILE 90 lone 1 64 - 1 - HG3 GLU 110 - HB2 GLU 94 lone 0 56 - 1 - HG3 GLU 110 - HB3 GLU 101 lone 0 100 - 0 - HG2 PRO 35 - HB2 GLU 54 lone 0 64 - 1 - HG2 PRO 35 - HB3 GLU 101 lone 0 69 - 0 - HG2 PRO 35 - HB2 GLU 94 lone 0 32 - 1 - Peak 1975 from cnoeabs.peaks (1.94, 1.94, 29.37 ppm; diagonal): 4 out of 5 assignments used, quality = 1.00: * HB3 GLU 63 + HB3 GLU 63 OK 100 100 - 100 HB3 GLU 101 + HB3 GLU 101 OK 100 100 - 100 HG13 ILE 90 + HG13 ILE 90 OK 94 94 - 100 HB2 GLU 54 + HB2 GLU 54 OK 92 92 - 100 HB2 GLU 94 - HB2 GLU 94 OK 29 29 - 100 Peak 1976 from cnoeabs.peaks (2.17, 1.94, 29.37 ppm; 2.47 A): 4 out of 60 assignments used, quality = 0.99: * HG2 GLU 63 + HB3 GLU 63 OK 74 100 - 74 - 3.0=56, 1988/1.8=9...(14) HG3 GLU 63 + HB3 GLU 63 OK 74 100 - 74 - 3.0=56, 1988/1.8=9...(14) HB3 GLU 54 + HB2 GLU 54 OK 71 71 - 100 - 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 56 56 - 100 - 1.8=100 HB3 GLU 94 - HB2 GLU 94 OK 44 44 - 100 - 1.8=100 HG2 GLU 94 - HG13 ILE 90 OK 31 77 - 40 - 10115/2.1=8, ~10118=4...(13) HB3 GLU 94 - HG13 ILE 90 OK 30 83 - 37 - ~10115=4, ~10118=3...(15) HG2 GLU 94 - HB2 GLU 94 OK 28 40 - 71 - 3.0=56, 2610/3.0=8...(14) HB2 PRO 35 - HB3 GLU 63 OK 25 99 - 26 - 1969/1.8=3, 1959/3.0=2...(10) HB3 GLU 94 - HB2 GLU 54 OK 20 82 - 25 - 1633/3.0=2, 1649/3.0=2...(7) HB3 GLU 54 - HG13 ILE 90 OK 17 72 - 24 - 3.0/1648=2, 3.0/1616=2...(7) HG2 GLU 94 - HB2 GLU 54 OK 17 76 - 22 - 2614/3.0=2, 2611=2...(7) HG2 GLU 63 - HG13 ILE 90 OK 16 97 - 17 - 1989=2, 1.8/1989=1...(5) HG3 GLU 63 - HG13 ILE 90 OK 16 97 - 17 - 1989=2, 1.8/1989=1...(5) HG12 ILE 90 - HB2 GLU 54 OK 12 56 - 21 - 1633/3.0=2, 1649/3.0=2...(7) HG3 GLN 27 - HB3 GLU 63 OK 11 99 - 12 - 738/1.8=2, 1959/3.0=1 HB3 GLU 54 - HB3 GLU 101 OK 10 77 - 13 - 1636/1.8=1 HG2 GLU 110 - HB3 GLU 63 lone 9 99 - 9 - 3069/1.8=3 HB VAL 102 - HB3 GLU 101 lone 9 95 - 10 - 7277/4.1=5, ~10204=1 HG12 ILE 90 - HB2 GLU 94 poor 9 28 - 32 - ~10115=4, ~10118=3...(15) HB3 GLU 54 - HB2 GLU 94 poor 9 37 - 24 - 3.0/1648=2, 2603/3.0=2...(11) HG12 ILE 90 - HB3 GLU 63 poor 8 61 - 13 - 1960/3.0=1, 2.1/10462=1 HG3 GLN 96 - HB2 GLU 54 lone 5 76 - 6 - HG3 GLU 63 - HB2 GLU 54 lone 4 97 - 4 - HG2 GLU 63 - HB2 GLU 54 lone 4 97 - 4 - HG2 GLU 63 - HB3 GLU 101 lone 4 100 - 4 - HG3 GLU 63 - HB3 GLU 101 lone 4 100 - 4 - HG3 GLN 96 - HB3 GLU 63 lone 4 82 - 5 - HB3 GLU 54 - HB3 GLU 63 lone 3 77 - 4 - HB3 GLU 94 - HB3 GLU 101 lone 3 88 - 4 - HB VAL 102 - HB3 GLU 63 lone 3 96 - 3 - HG12 ILE 90 - HB3 GLU 101 lone 3 61 - 5 - HG2 GLU 94 - HB3 GLU 101 lone 3 82 - 3 - HG3 GLN 27 - HG13 ILE 90 lone 3 94 - 3 - HB3 GLU 94 - HB3 GLU 63 lone 2 88 - 2 - HB VAL 102 - HB2 GLU 54 lone 2 90 - 2 - HG2 GLU 94 - HB3 GLU 63 lone 2 82 - 2 - HG3 GLN 96 - HB2 GLU 94 lone 2 40 - 4 - HB VAL 102 - HG13 ILE 90 lone 2 91 - 2 - HG3 GLN 27 - HB3 GLU 101 lone 1 98 - 2 - HG3 GLN 96 - HB3 GLU 101 lone 1 82 - 2 - HG2 GLU 110 - HB2 GLU 54 lone 1 95 - 1 - HB2 PRO 35 - HG13 ILE 90 lone 1 95 - 1 - HG3 GLU 63 - HB2 GLU 94 lone 1 56 - 2 - HG2 GLU 63 - HB2 GLU 94 lone 1 56 - 2 - HG3 GLN 27 - HB2 GLU 54 lone 1 94 - 1 - HG3 GLN 27 - HB2 GLU 94 lone 1 53 - 2 - HG3 GLN 96 - HG13 ILE 90 lone 1 77 - 1 - HG2 GLU 110 - HG13 ILE 90 lone 1 96 - 1 - HB2 PRO 35 - HB3 GLU 101 lone 1 99 - 1 - HG2 GLU 110 - HB3 GLU 101 lone 1 99 - 1 - HB2 ASN 20 - HB3 GLU 101 lone 1 63 - 1 - HB2 PRO 35 - HB2 GLU 54 lone 1 94 - 1 - HB VAL 102 - HB2 GLU 94 lone 1 50 - 1 - HB2 ASN 20 - HB2 GLU 54 lone 0 58 - 1 - HG2 GLU 110 - HB2 GLU 94 lone 0 55 - 1 - HB2 PRO 35 - HB2 GLU 94 lone 0 54 - 1 - HB2 ASN 20 - HB3 GLU 63 lone 0 63 - 0 - HB2 ASN 20 - HG13 ILE 90 lone 0 58 - 0 - HB2 ASN 20 - HB2 GLU 94 lone 0 29 - 1 - Peak 1977 from cnoeabs.peaks (2.17, 1.94, 29.37 ppm; 2.47 A): 4 out of 60 assignments used, quality = 0.99: * HG3 GLU 63 + HB3 GLU 63 OK 74 100 - 74 - 3.0=56, 1988/1.8=9...(14) HG2 GLU 63 + HB3 GLU 63 OK 74 100 - 74 - 3.0=56, 1988/1.8=9...(14) HB3 GLU 54 + HB2 GLU 54 OK 73 73 - 100 - 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 58 58 - 100 - 1.8=100 HB3 GLU 94 - HB2 GLU 94 OK 45 45 - 100 - 1.8=100 HG2 GLU 94 - HG13 ILE 90 OK 31 78 - 40 - 10115/2.1=9, ~10118=4...(13) HB3 GLU 94 - HG13 ILE 90 OK 31 84 - 37 - ~10115=4, ~10118=3...(15) HG2 GLU 94 - HB2 GLU 94 OK 29 41 - 71 - 3.0=56, 2610/3.0=9...(14) HB2 PRO 35 - HB3 GLU 63 OK 25 99 - 26 - 1969/1.8=3, 1959/3.0=2...(10) HB3 GLU 94 - HB2 GLU 54 OK 20 83 - 25 - 1649/3.0=2, 1633/3.0=2...(7) HB3 GLU 54 - HG13 ILE 90 OK 17 73 - 24 - 3.0/1648=2, 3.0/1616=2...(7) HG2 GLU 94 - HB2 GLU 54 OK 17 78 - 22 - 2614/3.0=3, 2611=2...(7) HG2 GLU 63 - HG13 ILE 90 OK 16 97 - 17 - 1989=2, 1.8/1989=1...(5) HG3 GLU 63 - HG13 ILE 90 OK 16 97 - 17 - 1989=2, 1.8/1989=1...(5) HG12 ILE 90 - HB2 GLU 54 OK 12 58 - 21 - 1649/3.0=2, 1633/3.0=2...(7) HG3 GLN 27 - HB3 GLU 63 OK 11 98 - 12 - 738/1.8=2, 1959/3.0=1 HB3 GLU 54 - HB3 GLU 101 OK 10 78 - 13 - 1636/1.8=1 HG2 GLU 110 - HB3 GLU 63 lone 9 100 - 9 - 3069/1.8=3 HG12 ILE 90 - HB2 GLU 94 poor 9 29 - 33 - ~10115=4, ~10118=3...(15) HB3 GLU 54 - HB2 GLU 94 poor 9 38 - 25 - 2603/3.0=2, 3.0/1648=2...(11) HB VAL 102 - HB3 GLU 101 lone 9 94 - 9 - 7277/4.1=5, ~10204=1 HG12 ILE 90 - HB3 GLU 63 poor 8 63 - 13 - 1960/3.0=1, 2.1/10462=1 HG3 GLN 96 - HB2 GLU 54 lone 5 74 - 6 - HG3 GLU 63 - HB2 GLU 54 lone 4 97 - 4 - HG2 GLU 63 - HB2 GLU 54 lone 4 97 - 4 - HG2 GLU 63 - HB3 GLU 101 lone 4 100 - 4 - HG3 GLU 63 - HB3 GLU 101 lone 4 100 - 4 - HG3 GLN 96 - HB3 GLU 63 lone 4 81 - 5 - HB3 GLU 54 - HB3 GLU 63 lone 3 79 - 4 - HB3 GLU 94 - HB3 GLU 101 lone 3 89 - 4 - HB VAL 102 - HB3 GLU 63 lone 3 95 - 3 - HG12 ILE 90 - HB3 GLU 101 lone 3 63 - 5 - HG2 GLU 94 - HB3 GLU 101 lone 3 83 - 3 - HG3 GLN 27 - HG13 ILE 90 lone 3 94 - 3 - HB3 GLU 94 - HB3 GLU 63 lone 2 90 - 2 - HB VAL 102 - HB2 GLU 54 lone 2 89 - 2 - HG2 GLU 94 - HB3 GLU 63 lone 2 84 - 2 - HG3 GLN 96 - HB2 GLU 94 lone 2 39 - 4 - HB VAL 102 - HG13 ILE 90 lone 2 90 - 2 - HG3 GLN 27 - HB3 GLU 101 lone 1 98 - 1 - HG3 GLN 96 - HB3 GLU 101 lone 1 80 - 2 - HG2 GLU 110 - HB2 GLU 54 lone 1 96 - 1 - HB2 PRO 35 - HG13 ILE 90 lone 1 94 - 1 - HG3 GLU 63 - HB2 GLU 94 lone 1 56 - 2 - HG2 GLU 63 - HB2 GLU 94 lone 1 56 - 2 - HG3 GLN 27 - HB2 GLU 54 lone 1 93 - 1 - HG3 GLN 27 - HB2 GLU 94 lone 1 53 - 2 - HG3 GLN 96 - HG13 ILE 90 lone 1 75 - 1 - HG2 GLU 110 - HG13 ILE 90 lone 1 96 - 1 - HB2 PRO 35 - HB3 GLU 101 lone 1 98 - 1 - HG2 GLU 110 - HB3 GLU 101 lone 1 99 - 1 - HB2 ASN 20 - HB3 GLU 101 lone 1 61 - 1 - HB2 PRO 35 - HB2 GLU 54 lone 1 94 - 1 - HB VAL 102 - HB2 GLU 94 lone 1 49 - 1 - HB2 ASN 20 - HB2 GLU 54 lone 0 56 - 1 - HG2 GLU 110 - HB2 GLU 94 lone 0 55 - 1 - HB2 PRO 35 - HB2 GLU 94 lone 0 53 - 1 - HB2 ASN 20 - HB3 GLU 63 lone 0 61 - 0 - HB2 ASN 20 - HG13 ILE 90 lone 0 56 - 0 - HB2 ASN 20 - HB2 GLU 94 lone 0 28 - 1 - Peak 1978 from cnoeabs.peaks (8.85, 1.94, 29.37 ppm; 2.97 A): 6 out of 25 assignments used, quality = 0.95: H GLU 101 + HB3 GLU 101 OK 70 100 - 71 - 4.0=40, 7264/1.8=12...(13) * H ALA 64 + HB3 GLU 63 OK 67 100 - 67 - 4.4=32, 6831/1.8=17...(14) H ALA 64 + HG13 ILE 90 OK 17 97 - 17 - 6832=4, 3.6/1958=2...(7) H GLU 101 + HB3 GLU 63 OK 14 100 - 14 - 7265=3, 1971/1.8=3...(7) H ALA 64 + HB3 GLU 101 OK 14 100 - 14 - 6832=3, 2836/3.0=2...(4) H GLU 101 + HB2 GLU 54 OK 12 96 - 13 - 7265=2, 3.0/2851=2...(5) H LYS 13 - HB3 GLU 63 lone 10 100 - 10 - 1961/3.0=2, 1971/1.8=2...(5) H LYS 13 - HB3 GLU 101 lone 9 100 - 9 - 7270/4.1=2, 2843/1.8=2 H LYS 13 - HG13 ILE 90 lone 7 97 - 7 - 6116/2.1=3, 6111/3.8=1 H GLU 101 - HG13 ILE 90 lone 7 96 - 7 - 7265=1, 3.0/2851=1 H ALA 64 - HB2 GLU 54 lone 6 97 - 6 - 6832=1 H SER 105 - HB3 GLU 63 lone 4 96 - 4 - H SER 105 - HB3 GLU 101 lone 4 95 - 4 - H TRP 80 - HB3 GLU 101 lone 3 69 - 4 - H ALA 64 - HB2 GLU 94 lone 2 56 - 4 - H TRP 80 - HB3 GLU 63 lone 2 70 - 3 - H LYS 13 - HB2 GLU 54 lone 2 96 - 2 - H SER 105 - HG13 ILE 90 lone 2 91 - 2 - H GLU 101 - HB2 GLU 94 lone 2 55 - 3 - H TRP 80 - HB2 GLU 54 lone 1 64 - 2 - H TRP 80 - HG13 ILE 90 lone 1 64 - 2 - H SER 105 - HB2 GLU 54 lone 1 90 - 1 - H LYS 13 - HB2 GLU 94 lone 1 56 - 1 - H TRP 80 - HB2 GLU 94 lone 0 32 - 1 - H SER 105 - HB2 GLU 94 lone 0 50 - 0 - Peak 1979 from cnoeabs.peaks (8.80, 2.17, 35.50 ppm; 3.62 A): 2 out of 8 assignments used, quality = 0.92: H GLU 63 + HG3 GLU 63 OK 72 100 - 73 - 5.1=36, 6822/3.0=16...(11) * H GLU 63 + HG2 GLU 63 OK 72 100 - 73 - 5.1=36, 6822/3.0=16...(11) H ILE 90 - HG3 GLU 63 OK 18 99 - 18 - 1955/4.1=3, 1965/3.0=3...(6) H ILE 90 - HG2 GLU 63 OK 18 99 - 18 - 1955/4.1=3, 1965/3.0=3...(6) H ILE 23 - HG2 GLU 63 OK 10 100 - 10 - 1955/4.1=3, 1965/3.0=2...(4) H ILE 23 - HG3 GLU 63 OK 10 100 - 10 - 1955/4.1=3, 1965/3.0=2...(4) H ASN 85 - HG3 GLU 63 lone 2 77 - 2 - H ASN 85 - HG2 GLU 63 lone 2 77 - 2 - Peak 1980 from cnoeabs.peaks (3.67, 2.17, 35.50 ppm; 3.04 A): 2 out of 24 assignments used, quality = 0.95: * HA GLU 63 + HG2 GLU 63 OK 79 100 - 79 - 4.1=42, 1959/1.8=10...(25) HA GLU 63 + HG3 GLU 63 OK 79 100 - 79 - 4.1=42, 1959/1.8=10...(25) HD2 PRO 35 - HG2 GLU 63 OK 38 90 - 42 - 2.3/1010=4, 2.3/1002=4...(20) HD2 PRO 35 - HG3 GLU 63 OK 38 90 - 42 - 2.3/1010=4, 2.3/1002=4...(20) HB3 SER 34 - HG2 GLU 63 OK 15 91 - 17 - 8235/3.0=2, 1.8/9123=2...(9) HB3 SER 34 - HG3 GLU 63 OK 15 91 - 17 - 8235/3.0=2, 1.8/9123=2...(9) HA GLN 96 - HG2 GLU 63 lone 8 90 - 9 - 3.0/8396=1 HA GLN 96 - HG3 GLU 63 lone 8 90 - 9 - 3.0/8396=1 HA LEU 83 - HG3 GLU 63 lone 8 98 - 8 - 1966/3.0=1, 6821/5.1=1 HA LEU 83 - HG2 GLU 63 lone 8 98 - 8 - 1966/3.0=1, 6821/5.1=1 HA LEU 55 - HG2 GLU 63 lone 6 70 - 8 - HA LEU 55 - HG3 GLU 63 lone 6 69 - 8 - HA2 GLY 97 - HG2 GLU 63 lone 3 99 - 3 - HA2 GLY 97 - HG3 GLU 63 lone 3 99 - 3 - HB3 SER 9 - HG2 GLU 63 lone 3 85 - 3 - HB3 SER 9 - HG3 GLU 63 lone 3 85 - 3 - HB3 PHE 79 - HG2 GLU 63 lone 2 100 - 2 - HB3 PHE 79 - HG3 GLU 63 lone 2 100 - 2 - HB2 SER 9 - HG2 GLU 63 lone 2 82 - 3 - HB2 SER 9 - HG3 GLU 63 lone 2 82 - 3 - HA GLN 50 - HG2 GLU 63 lone 2 85 - 2 - HA GLN 50 - HG3 GLU 63 lone 2 85 - 2 - HB3 SER 38 - HG3 GLU 63 lone 1 82 - 1 - HB3 SER 38 - HG2 GLU 63 lone 1 82 - 1 - Peak 1981 from cnoeabs.peaks (2.10, 2.17, 35.50 ppm; 2.40 A): 3 out of 12 assignments used, quality = 0.92: * HB2 GLU 63 + HG2 GLU 63 OK 69 100 - 69 - 3.0=52, 1969/1.8=7...(14) HB2 GLU 63 + HG3 GLU 63 OK 69 100 - 69 - 3.0=52, 1969/1.8=7...(14) HG2 PRO 35 + HG2 GLU 63 OK 20 70 - 29 - 1.8/1010=3, 2.3/994=2...(12) HG2 PRO 35 - HG3 GLU 63 OK 20 69 - 29 - 1.8/1010=3, 2.3/994=2...(12) HG3 GLU 110 - HG3 GLU 63 OK 17 100 - 17 - 3075=4, 3075/1.8=3...(4) HG3 GLU 110 - HG2 GLU 63 OK 17 100 - 17 - 3075=4, 3075/1.8=3...(4) HG2 GLN 27 - HG2 GLU 63 OK 12 85 - 14 - 730=2, 730/1.8=2 HG2 GLN 27 - HG3 GLU 63 OK 12 85 - 14 - 730=2, 730/1.8=2 HG12 ILE 90 - HG2 GLU 63 poor 9 61 - 15 - 1.8/1989=1, 1969=1 HG12 ILE 90 - HG3 GLU 63 poor 9 61 - 15 - 1.8/1989=1, 1969=1 HB2 GLN 49 - HG2 GLU 63 lone 1 63 - 2 - HB2 GLN 49 - HG3 GLU 63 lone 1 63 - 2 - Peak 1982 from cnoeabs.peaks (1.94, 2.17, 35.50 ppm; 2.68 A): 2 out of 34 assignments used, quality = 0.98: * HB3 GLU 63 + HG2 GLU 63 OK 85 100 - 85 - 3.0=72, 1.8/1988=10...(14) HB3 GLU 63 + HG3 GLU 63 OK 85 100 - 85 - 3.0=72, 1.8/1988=10...(14) HG3 PRO 35 - HG2 GLU 63 OK 20 59 - 35 - 1.8/1002=3, 2.3/994=3...(18) HG3 PRO 35 - HG3 GLU 63 OK 20 59 - 35 - 1.8/1002=3, 2.3/994=3...(18) HG13 ILE 90 - HG2 GLU 63 OK 19 99 - 20 - 1958/4.1=2, 1974/3.0=1...(5) HG13 ILE 90 - HG3 GLU 63 OK 19 98 - 20 - 1958/4.1=2, 1974/3.0=1...(5) HB2 GLN 27 - HG2 GLU 63 OK 13 73 - 17 - 3.0/730=2, 4.6/6355=1 HB2 GLN 27 - HG3 GLU 63 OK 13 73 - 17 - 3.0/730=2, 4.6/6355=1 HB3 GLN 27 - HG2 GLU 63 OK 12 68 - 17 - 3.0/730=2, 4.6/6355=1 HB3 GLN 27 - HG3 GLU 63 OK 12 67 - 17 - 3.0/730=2, 4.6/6355=1 HB3 LEU 70 - HG2 GLU 63 lone 6 100 - 6 - HB3 LEU 70 - HG3 GLU 63 lone 6 100 - 6 - HB2 GLU 54 - HG3 GLU 63 lone 5 97 - 5 - HB2 GLU 54 - HG2 GLU 63 lone 5 97 - 5 - HB3 GLU 101 - HG2 GLU 63 lone 5 100 - 5 - HB3 GLU 101 - HG3 GLU 63 lone 5 100 - 5 - HB3 GLN 89 - HG2 GLU 63 lone 4 99 - 4 - HB3 GLN 89 - HG3 GLU 63 lone 4 98 - 4 - HB VAL 69 - HG2 GLU 63 lone 4 79 - 5 - HB VAL 69 - HG3 GLU 63 lone 4 79 - 5 - HB2 GLU 56 - HG2 GLU 63 lone 4 79 - 5 - HB2 GLU 56 - HG3 GLU 63 lone 4 79 - 5 - HG3 PRO 100 - HG2 GLU 63 lone 2 93 - 3 - HG2 PRO 100 - HG2 GLU 63 lone 2 93 - 3 - HG2 PRO 100 - HG3 GLU 63 lone 2 93 - 3 - HG3 PRO 100 - HG3 GLU 63 lone 2 93 - 3 - HB2 LYS 31 - HG2 GLU 63 lone 2 65 - 3 - HB2 LYS 31 - HG3 GLU 63 lone 2 65 - 3 - HB2 GLU 94 - HG3 GLU 63 lone 2 63 - 2 - HB2 GLU 94 - HG2 GLU 63 lone 2 63 - 2 - HG3 PRO 43 - HG2 GLU 63 lone 1 95 - 1 - HG3 PRO 43 - HG3 GLU 63 lone 1 95 - 1 - HB3 GLN 19 - HG2 GLU 63 lone 0 63 - 1 - HB3 GLN 19 - HG3 GLU 63 lone 0 63 - 1 - Peak 1983 from cnoeabs.peaks (2.17, 2.17, 35.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 63 + HG2 GLU 63 OK 100 100 - 100 HG3 GLU 63 + HG3 GLU 63 OK 100 100 - 100 Peak 1984 from cnoeabs.peaks (2.17, 2.17, 35.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 63 + HG3 GLU 63 OK 100 100 - 100 HG2 GLU 63 + HG2 GLU 63 OK 100 100 - 100 Reference assignment not found: HG3 GLU 63 - HG2 GLU 63 Peak 1985 from cnoeabs.peaks (8.85, 2.17, 35.50 ppm; 3.39 A): 6 out of 10 assignments used, quality = 0.95: H ALA 64 + HG3 GLU 63 OK 71 100 - 71 - 6831/3.0=16, 6834=15...(19) * H ALA 64 + HG2 GLU 63 OK 71 100 - 71 - 6831/3.0=16, 6834=15...(19) H GLU 101 + HG2 GLU 63 OK 11 100 - 11 - 1971/3.0=3, 1961/4.1=2...(4) H GLU 101 + HG3 GLU 63 OK 11 100 - 11 - 1971/3.0=3, 1961/4.1=2...(4) H LYS 13 + HG2 GLU 63 OK 10 100 - 10 - 1961/4.1=2, 1971/3.0=2...(4) H LYS 13 + HG3 GLU 63 OK 10 100 - 10 - 1961/4.1=2, 1971/3.0=2...(4) H SER 105 - HG2 GLU 63 lone 5 96 - 5 - H SER 105 - HG3 GLU 63 lone 5 96 - 5 - H TRP 80 - HG2 GLU 63 lone 2 70 - 3 - H TRP 80 - HG3 GLU 63 lone 2 69 - 3 - Peak 1986 from cnoeabs.peaks (8.80, 2.17, 35.50 ppm; 3.62 A): 2 out of 8 assignments used, quality = 0.92: * H GLU 63 + HG3 GLU 63 OK 72 100 - 73 - 5.1=36, 6822/3.0=16...(11) H GLU 63 + HG2 GLU 63 OK 72 100 - 73 - 5.1=36, 6822/3.0=16...(11) H ILE 90 - HG3 GLU 63 OK 18 99 - 18 - 1955/4.1=3, 1965/3.0=3...(6) H ILE 90 - HG2 GLU 63 OK 18 99 - 18 - 1955/4.1=3, 1965/3.0=3...(6) H ILE 23 - HG3 GLU 63 OK 10 100 - 10 - 1955/4.1=3, 1965/3.0=2...(4) H ILE 23 - HG2 GLU 63 OK 10 100 - 10 - 1955/4.1=3, 1965/3.0=2...(4) H ASN 85 - HG3 GLU 63 lone 2 77 - 2 - H ASN 85 - HG2 GLU 63 lone 2 77 - 2 - Peak 1987 from cnoeabs.peaks (3.67, 2.17, 35.50 ppm; 3.04 A): 2 out of 24 assignments used, quality = 0.95: HA GLU 63 + HG2 GLU 63 OK 79 100 - 79 - 4.1=42, 1959/1.8=10...(25) * HA GLU 63 + HG3 GLU 63 OK 79 100 - 79 - 4.1=42, 1959/1.8=10...(25) HD2 PRO 35 - HG2 GLU 63 OK 38 90 - 42 - 2.3/1010=4, 2.3/1002=4...(20) HD2 PRO 35 - HG3 GLU 63 OK 38 90 - 42 - 2.3/1010=4, 2.3/1002=4...(20) HB3 SER 34 - HG2 GLU 63 OK 15 91 - 17 - 8235/3.0=2, 1.8/9123=2...(9) HB3 SER 34 - HG3 GLU 63 OK 15 91 - 17 - 8235/3.0=2, 1.8/9123=2...(9) HA GLN 96 - HG2 GLU 63 lone 8 90 - 9 - 3.0/8396=1 HA GLN 96 - HG3 GLU 63 lone 8 90 - 9 - 3.0/8396=1 HA LEU 83 - HG3 GLU 63 lone 8 98 - 8 - 1966/3.0=1, 6821/5.1=1 HA LEU 83 - HG2 GLU 63 lone 8 98 - 8 - 1966/3.0=1, 6821/5.1=1 HA LEU 55 - HG3 GLU 63 lone 6 70 - 8 - HA LEU 55 - HG2 GLU 63 lone 6 69 - 8 - HA2 GLY 97 - HG2 GLU 63 lone 3 99 - 3 - HA2 GLY 97 - HG3 GLU 63 lone 3 99 - 3 - HB3 SER 9 - HG2 GLU 63 lone 3 85 - 3 - HB3 SER 9 - HG3 GLU 63 lone 3 85 - 3 - HB3 PHE 79 - HG2 GLU 63 lone 2 100 - 2 - HB3 PHE 79 - HG3 GLU 63 lone 2 100 - 2 - HB2 SER 9 - HG2 GLU 63 lone 2 82 - 3 - HB2 SER 9 - HG3 GLU 63 lone 2 82 - 3 - HA GLN 50 - HG2 GLU 63 lone 2 85 - 2 - HA GLN 50 - HG3 GLU 63 lone 2 85 - 2 - HB3 SER 38 - HG3 GLU 63 lone 1 82 - 1 - HB3 SER 38 - HG2 GLU 63 lone 1 82 - 1 - Peak 1988 from cnoeabs.peaks (2.10, 2.17, 35.50 ppm; 2.40 A): 3 out of 12 assignments used, quality = 0.92: HB2 GLU 63 + HG2 GLU 63 OK 69 100 - 69 - 3.0=52, 1969/1.8=7...(14) * HB2 GLU 63 + HG3 GLU 63 OK 69 100 - 69 - 3.0=52, 1969/1.8=7...(14) HG2 PRO 35 + HG2 GLU 63 OK 20 69 - 28 - 1.8/1010=3, 2.3/994=2...(12) HG2 PRO 35 - HG3 GLU 63 OK 20 70 - 28 - 1.8/1010=3, 2.3/994=2...(12) HG3 GLU 110 - HG3 GLU 63 OK 17 100 - 17 - 3075=4, 3075/1.8=3...(4) HG3 GLU 110 - HG2 GLU 63 OK 17 100 - 17 - 3075=4, 3075/1.8=3...(4) HG2 GLN 27 - HG2 GLU 63 OK 12 85 - 14 - 730=2, 730/1.8=2 HG2 GLN 27 - HG3 GLU 63 OK 12 85 - 14 - 730=2, 730/1.8=2 HG12 ILE 90 - HG2 GLU 63 poor 9 61 - 15 - 1.8/1989=1, 1969=1 HG12 ILE 90 - HG3 GLU 63 poor 9 61 - 15 - 1.8/1989=1, 1969=1 HB2 GLN 49 - HG2 GLU 63 lone 1 63 - 2 - HB2 GLN 49 - HG3 GLU 63 lone 1 63 - 2 - Peak 1989 from cnoeabs.peaks (1.94, 2.17, 35.50 ppm; 2.68 A): 2 out of 34 assignments used, quality = 0.98: * HB3 GLU 63 + HG3 GLU 63 OK 85 100 - 85 - 3.0=72, 1.8/1988=10...(14) HB3 GLU 63 + HG2 GLU 63 OK 85 100 - 85 - 3.0=72, 1.8/1988=10...(14) HG3 PRO 35 - HG3 GLU 63 OK 20 59 - 35 - 1.8/1002=3, 2.3/994=3...(18) HG3 PRO 35 - HG2 GLU 63 OK 20 59 - 35 - 1.8/1002=3, 2.3/994=3...(18) HG13 ILE 90 - HG2 GLU 63 OK 19 98 - 20 - 1958/4.1=2, 1974/3.0=1...(5) HG13 ILE 90 - HG3 GLU 63 OK 19 99 - 20 - 1958/4.1=2, 1974/3.0=1...(5) HB2 GLN 27 - HG2 GLU 63 OK 13 73 - 17 - 3.0/730=2, 4.6/6355=1 HB2 GLN 27 - HG3 GLU 63 OK 13 73 - 17 - 3.0/730=2, 4.6/6355=1 HB3 GLN 27 - HG2 GLU 63 OK 12 67 - 17 - 3.0/730=2, 4.6/6355=1 HB3 GLN 27 - HG3 GLU 63 OK 12 68 - 17 - 3.0/730=2, 4.6/6355=1 HB3 LEU 70 - HG2 GLU 63 lone 6 100 - 6 - HB3 LEU 70 - HG3 GLU 63 lone 6 100 - 6 - HB2 GLU 54 - HG3 GLU 63 lone 5 97 - 5 - HB2 GLU 54 - HG2 GLU 63 lone 5 97 - 5 - HB3 GLU 101 - HG2 GLU 63 lone 5 100 - 5 - HB3 GLU 101 - HG3 GLU 63 lone 5 100 - 5 - HB3 GLN 89 - HG2 GLU 63 lone 4 98 - 4 - HB3 GLN 89 - HG3 GLU 63 lone 4 99 - 4 - HB VAL 69 - HG3 GLU 63 lone 4 79 - 5 - HB VAL 69 - HG2 GLU 63 lone 4 79 - 5 - HB2 GLU 56 - HG3 GLU 63 lone 4 79 - 5 - HB2 GLU 56 - HG2 GLU 63 lone 4 79 - 5 - HG2 PRO 100 - HG2 GLU 63 lone 2 93 - 3 - HG3 PRO 100 - HG2 GLU 63 lone 2 93 - 3 - HG3 PRO 100 - HG3 GLU 63 lone 2 93 - 3 - HG2 PRO 100 - HG3 GLU 63 lone 2 93 - 3 - HB2 LYS 31 - HG3 GLU 63 lone 2 65 - 3 - HB2 LYS 31 - HG2 GLU 63 lone 2 65 - 3 - HB2 GLU 94 - HG3 GLU 63 lone 2 63 - 2 - HB2 GLU 94 - HG2 GLU 63 lone 2 63 - 2 - HG3 PRO 43 - HG3 GLU 63 lone 1 95 - 1 - HG3 PRO 43 - HG2 GLU 63 lone 1 95 - 1 - HB3 GLN 19 - HG2 GLU 63 lone 0 63 - 1 - HB3 GLN 19 - HG3 GLU 63 lone 0 63 - 1 - Peak 1990 from cnoeabs.peaks (2.17, 2.17, 35.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 63 + HG3 GLU 63 OK 100 100 - 100 HG2 GLU 63 + HG2 GLU 63 OK 100 100 - 100 Reference assignment not found: HG2 GLU 63 - HG3 GLU 63 Peak 1991 from cnoeabs.peaks (2.17, 2.17, 35.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 63 + HG3 GLU 63 OK 100 100 - 100 HG2 GLU 63 + HG2 GLU 63 OK 100 100 - 100 Peak 1992 from cnoeabs.peaks (8.85, 2.17, 35.50 ppm; 3.39 A): 6 out of 10 assignments used, quality = 0.95: * H ALA 64 + HG3 GLU 63 OK 71 100 - 71 - 6831/3.0=16, 6834=15...(19) H ALA 64 + HG2 GLU 63 OK 71 100 - 71 - 6831/3.0=16, 6834=15...(19) H GLU 101 + HG2 GLU 63 OK 11 100 - 11 - 1971/3.0=3, 1961/4.1=2...(4) H GLU 101 + HG3 GLU 63 OK 11 100 - 11 - 1971/3.0=3, 1961/4.1=2...(4) H LYS 13 + HG2 GLU 63 OK 10 100 - 10 - 1961/4.1=2, 1971/3.0=2...(4) H LYS 13 + HG3 GLU 63 OK 10 100 - 10 - 1961/4.1=2, 1971/3.0=2...(4) H SER 105 - HG2 GLU 63 lone 5 96 - 5 - H SER 105 - HG3 GLU 63 lone 5 96 - 5 - H TRP 80 - HG3 GLU 63 lone 2 70 - 3 - H TRP 80 - HG2 GLU 63 lone 2 69 - 3 - Peak 1993 from cnoeabs.peaks (8.85, 3.99, 55.13 ppm; 3.10 A): 1 out of 10 assignments used, quality = 1.00: * H ALA 64 + HA ALA 64 OK 100 100 - 100 - 3.0=100 H LYS 13 - HA ALA 64 OK 11 100 - 11 - 1999/2.1=3, 6842/3.6=2 H ALA 64 - HA ALA 93 poor 8 53 - 15 - 6835=5, 2.9/2000=2, 3.6/9669=1 H GLU 101 - HA ALA 64 lone 6 100 - 6 - 1999/2.1=2 H SER 105 - HA ALA 64 lone 5 96 - 5 - 1999/2.1=1 H TRP 80 - HA ALA 64 lone 2 70 - 3 - H LYS 13 - HA ALA 93 lone 2 52 - 3 - H SER 105 - HA ALA 93 lone 1 47 - 3 - 11015/11023=1 H GLU 101 - HA ALA 93 lone 1 52 - 1 - H TRP 80 - HA ALA 93 lone 0 30 - 1 - Peak 1994 from cnoeabs.peaks (3.99, 3.99, 55.13 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HA ALA 64 + HA ALA 64 OK 100 100 - 100 HA ALA 93 - HA ALA 93 OK 44 44 - 100 Peak 1995 from cnoeabs.peaks (1.38, 3.99, 55.13 ppm; 2.48 A): 1 out of 20 assignments used, quality = 1.00: * QB ALA 64 + HA ALA 64 OK 100 100 - 100 - 2.1=100 HD3 LYS 58 - HA ALA 64 lone 8 97 - 9 - 6836/3.0=1, 6844/3.6=1 HB3 LYS 52 - HA ALA 64 lone 7 92 - 8 - HG LEU 17 - HA ALA 64 lone 6 99 - 6 - QB ALA 64 - HA ALA 93 poor 6 53 - 10 - 2000=4, 2.9/6835=2 HG LEU 83 - HA ALA 64 lone 5 87 - 6 - 6836/3.0=1 HB2 LYS 88 - HA ALA 64 lone 4 96 - 4 - HG3 LYS 31 - HA ALA 64 lone 4 100 - 4 - HG3 LYS 84 - HA ALA 64 lone 3 100 - 3 - HD3 LYS 84 - HA ALA 64 lone 3 100 - 3 - HB2 LYS 88 - HA ALA 93 lone 1 47 - 2 - HD3 LYS 58 - HA ALA 93 lone 1 48 - 2 - HB3 LYS 52 - HA ALA 93 lone 1 44 - 1 - HG LEU 83 - HA ALA 93 lone 1 40 - 2 - QB ALA 3 - HA ALA 64 lone 0 99 - 0 - HG3 LYS 31 - HA ALA 93 lone 0 52 - 1 - HG3 LYS 84 - HA ALA 93 lone 0 53 - 1 - HG LEU 17 - HA ALA 93 lone 0 51 - 1 - HD3 LYS 84 - HA ALA 93 lone 0 53 - 1 - QB ALA 3 - HA ALA 93 lone 0 51 - 0 - Peak 1996 from cnoeabs.peaks (6.88, 3.99, 55.13 ppm; 4.09 A): 1 out of 10 assignments used, quality = 1.00: * H ASP 65 + HA ALA 64 OK 100 100 - 100 - 3.6=100 H TRP 60 - HA ALA 64 OK 31 100 - 31 - 6837/3.0=10, 2002/2.1=10...(6) H ASP 65 - HA ALA 93 poor 7 53 - 14 - 4.6/6853=4, 6843=3...(5) QD PHE 41 - HA ALA 64 lone 7 92 - 7 - 2002/2.1=2, 6837/3.0=2 HH2 TRP 80 - HA ALA 64 lone 6 100 - 6 - 2002/2.1=2, 6837/3.0=2 HZ PHE 104 - HA ALA 64 lone 3 88 - 4 - H TRP 60 - HA ALA 93 lone 2 53 - 4 - HH2 TRP 80 - HA ALA 93 lone 1 52 - 2 - HZ PHE 104 - HA ALA 93 lone 1 41 - 2 - QD PHE 41 - HA ALA 93 lone 1 44 - 1 - Peak 1997 from cnoeabs.peaks (8.54, 3.99, 55.13 ppm; 3.78 A): 6 out of 12 assignments used, quality = 0.92: * H ILE 67 + HA ALA 64 OK 77 100 - 77 - 6869=23, 4.0/2099=16...(13) H GLU 56 + HA ALA 64 OK 28 100 - 29 - 9693/2.1=5, 9698/3.0=4...(10) H ILE 28 + HA ALA 64 OK 19 91 - 21 - 9693/2.1=4, 9698/3.0=3...(9) H ILE 67 + HA ALA 93 OK 19 53 - 36 - 6869=10, 4.0/2099=6...(9) H VAL 14 + HA ALA 64 OK 18 100 - 18 - 9698/3.0=4, 9693/2.1=4...(5) H ASP 46 + HA ALA 64 OK 12 84 - 15 - 6869=4, 9693/2.1=2...(4) H GLU 56 - HA ALA 93 lone 5 52 - 10 - 6713/3.6=2 H SER 9 - HA ALA 64 lone 4 71 - 5 - H VAL 14 - HA ALA 93 lone 2 53 - 4 - H ILE 28 - HA ALA 93 lone 2 43 - 5 - H ASP 46 - HA ALA 93 lone 1 38 - 3 - H SER 9 - HA ALA 93 lone 1 31 - 2 - Peak 1998 from cnoeabs.peaks (1.81, 3.99, 55.13 ppm; 3.20 A): 4 out of 14 assignments used, quality = 0.86: * HB ILE 67 + HA ALA 64 OK 78 100 - 78 - 2099=25, 3.2/8439=16...(16) HB ILE 67 + HA ALA 93 OK 17 53 - 32 - 2099=9, 3.2/8439=6...(8) HB3 GLU 56 + HA ALA 64 OK 13 91 - 15 - 4.0/1997=2, 8406/2.1=2...(7) HB3 GLU 110 + HA ALA 64 OK 12 95 - 12 - 8411/3.0=2, 8406/2.1=2 HB ILE 23 - HA ALA 64 poor 8 59 - 13 - 8406/2.1=2, 2.1/8403=2...(6) HB VAL 29 - HA ALA 64 lone 6 100 - 6 - 8406/2.1=1 HB3 GLN 86 - HA ALA 64 lone 4 92 - 4 - HB3 GLU 56 - HA ALA 93 lone 2 43 - 5 - HB3 GLU 110 - HA ALA 93 lone 2 46 - 4 - HB3 GLN 86 - HA ALA 93 lone 2 44 - 4 - HB VAL 76 - HA ALA 64 lone 1 70 - 2 - HB VAL 29 - HA ALA 93 lone 1 53 - 1 - HB VAL 76 - HA ALA 93 lone 1 30 - 2 - HB ILE 23 - HA ALA 93 lone 0 25 - 2 - Peak 1999 from cnoeabs.peaks (8.85, 1.38, 18.12 ppm; 2.58 A): 1 out of 5 assignments used, quality = 0.82: * H ALA 64 + QB ALA 64 OK 82 100 - 82 - 2.9=68, 6835/2.1=22...(11) H LYS 13 - QB ALA 64 lone 8 100 - 8 - 1993/2.1=2, 6842/3.6=1 H GLU 101 - QB ALA 64 lone 6 100 - 6 - 1993/2.1=1 H SER 105 - QB ALA 64 lone 3 96 - 3 - H TRP 80 - QB ALA 64 lone 2 70 - 2 - Peak 2000 from cnoeabs.peaks (3.99, 1.38, 18.12 ppm; 2.49 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 64 + QB ALA 64 OK 100 100 - 100 - 2.1=100 HA ALA 93 - QB ALA 64 lone 8 92 - 9 - 1995=2, 6835/2.9=2 HA2 GLY 106 - QB ALA 64 lone 3 96 - 3 - Peak 2001 from cnoeabs.peaks (1.38, 1.38, 18.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 64 + QB ALA 64 OK 100 100 - 100 Peak 2002 from cnoeabs.peaks (6.88, 1.38, 18.12 ppm; 3.13 A): 2 out of 5 assignments used, quality = 0.83: * H ASP 65 + QB ALA 64 OK 78 100 - 78 - 3.6=64, 6837/2.9=17...(9) H TRP 60 + QB ALA 64 OK 25 100 - 25 - 6837/2.9=7, 6844=6...(8) QD PHE 41 - QB ALA 64 lone 6 92 - 6 - 6837/2.9=1 HH2 TRP 80 - QB ALA 64 lone 5 100 - 5 - 6837/2.9=1 HZ PHE 104 - QB ALA 64 lone 2 88 - 3 - Peak 2003 from cnoeabs.peaks (6.88, 4.55, 57.10 ppm; 3.66 A): 1 out of 15 assignments used, quality = 1.00: * H ASP 65 + HA ASP 65 OK 100 100 - 100 - 3.0=100 H TRP 60 - HA ASP 65 OK 27 100 - 27 - 6854/3.6=7, 2002/4.6=4...(7) QD PHE 41 - HA ASP 65 OK 14 92 - 15 - ~10406=2, 6854/3.6=2...(5) H ASP 65 - HA ASN 68 OK 11 40 - 28 - 3.6/10465=3, ~2008=3...(14) HH2 TRP 80 - HA ASP 65 OK 11 100 - 10 - 6854/3.6=2, 5.0/10514=2 H ASP 65 - HA ASP 18 lone 9 96 - 9 - 6845=2, 4.6/6855=1, ~490=1 HH2 TRP 80 - HA ASP 18 lone 6 96 - 7 - 5.0/10514=2, ~10517=1 H TRP 60 - HA ASN 68 poor 5 40 - 12 - 4.0/1880=2, 6780=1...(4) HZ PHE 104 - HA ASP 65 lone 4 88 - 5 - QD PHE 41 - HA ASP 18 lone 3 85 - 3 - H TRP 60 - HA ASP 18 lone 2 96 - 3 - QD PHE 41 - HA ASN 68 lone 1 33 - 4 - 5569/3.0=1, 5569/3.0=1 HZ PHE 104 - HA ASN 68 lone 1 31 - 4 - 10924/3.6=1 HZ PHE 104 - HA ASP 18 lone 1 81 - 1 - HH2 TRP 80 - HA ASN 68 lone 1 40 - 2 - Peak 2004 from cnoeabs.peaks (4.55, 4.55, 57.10 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HA ASP 65 + HA ASP 65 OK 100 100 - 100 HA ASP 18 + HA ASP 18 OK 95 95 - 100 HA ASN 68 - HA ASN 68 OK 19 19 - 100 Peak 2005 from cnoeabs.peaks (2.46, 4.55, 57.10 ppm; 3.47 A): 1 out of 24 assignments used, quality = 1.00: * HB2 ASP 65 + HA ASP 65 OK 100 100 - 100 - 3.0=100 HE3 LYS 98 - HA ASP 65 OK 23 99 - 23 - 2012=4, 1.8/2012=3...(9) HE2 LYS 98 - HA ASP 65 OK 22 98 - 23 - 2012=4, 1.8/2012=3...(9) HG3 GLN 49 - HA ASP 65 OK 18 100 - 18 - 1387/3.6=6, 6846/3.0=2...(5) HG2 GLN 19 - HA ASP 18 OK 13 70 - 19 - 533/4.7=4, ~8544=4...(8) HB2 ASP 65 - HA ASN 68 poor 9 40 - 24 - 2012=3, ~2008=3, ~6890=3...(11) HB2 ASP 65 - HA ASP 18 lone 9 96 - 9 - 2012=2, 1.8/2006=1, 4.6/6855=1 HG3 GLN 49 - HA ASP 18 lone 6 96 - 6 - ~9363=1 HB2 ASP 53 - HA ASP 18 lone 6 80 - 7 - 1603/3.0=2, ~6672=1, ~1609=1 HE3 LYS 13 - HA ASP 65 lone 5 81 - 7 - 6856/3.6=1, 2012=1 HB3 ASN 20 - HA ASP 65 lone 5 99 - 5 - 8113/3.0=1 HB3 ASN 20 - HA ASP 18 lone 4 95 - 4 - 509/4.7=1 HG3 GLN 49 - HA ASN 68 lone 4 40 - 9 - 9361/3.0=2, ~6891=2, ~9360=1 HB2 ASP 53 - HA ASP 65 lone 3 87 - 4 - HE3 LYS 98 - HA ASP 18 lone 3 94 - 3 - HE2 LYS 98 - HA ASP 18 lone 3 92 - 3 - HG2 GLN 19 - HA ASP 65 lone 1 77 - 2 - HE3 LYS 13 - HA ASP 18 lone 1 74 - 2 - HE3 LYS 98 - HA ASN 68 lone 1 38 - 3 - HE2 LYS 98 - HA ASN 68 lone 1 37 - 3 - HG2 GLN 19 - HA ASN 68 lone 0 25 - 2 - HB3 ASN 20 - HA ASN 68 lone 0 39 - 1 - HE3 LYS 13 - HA ASN 68 lone 0 27 - 1 - HB2 ASP 53 - HA ASN 68 lone 0 30 - 1 - Peak 2006 from cnoeabs.peaks (2.65, 4.55, 57.10 ppm; 3.55 A): 1 out of 21 assignments used, quality = 1.00: * HB3 ASP 65 + HA ASP 65 OK 100 100 - 100 - 3.0=100 HB3 PHE 10 - HA ASP 65 OK 35 100 - 36 - 2.5/10466=7, 2017=4...(15) HB2 PHE 40 - HA ASP 65 OK 34 99 - 35 - 2017=5, 6847/3.0=4...(15) HB3 ASP 65 - HA ASN 68 OK 12 40 - 31 - 8445/3.0=4, 8445/3.0=4...(13) HB3 ASP 65 - HA ASP 18 lone 9 96 - 10 - 1.8/2012=2, 2017=1, 4.6/6855=1 HB3 GLN 81 - HA ASP 65 lone 9 88 - 10 - 4.6/10466=1, 6857/3.6=1 HG3 GLN 72 - HA ASP 65 lone 9 93 - 9 - 6847/3.0=1, 9691/4.6=1 HB3 PHE 10 - HA ASN 68 poor 7 39 - 17 - 8445/3.0=3, 8445/3.0=3...(8) HB2 ASP 82 - HA ASP 65 lone 6 84 - 7 - HB2 PHE 40 - HA ASP 18 lone 6 94 - 6 - 3.0/8854=1 HG3 GLN 72 - HA ASP 18 lone 5 86 - 6 - 2320/3.0=2 HB3 PHE 10 - HA ASP 18 lone 5 95 - 5 - 2.5/10466=1 HB2 PHE 40 - HA ASN 68 lone 3 38 - 8 - 2.5/10771=1, 4.1/6480=1 HB3 GLN 81 - HA ASP 18 lone 3 81 - 4 - HG3 GLN 72 - HA ASN 68 lone 3 33 - 8 - 9771/4.4=2, 5.1/6986=2...(4) HB3 GLN 81 - HA ASN 68 lone 1 31 - 4 - HB2 ASN 87 - HA ASP 65 lone 1 59 - 1 - HB2 ASP 82 - HA ASP 18 lone 1 77 - 1 - HB2 ASP 82 - HA ASN 68 lone 1 29 - 2 - HB2 ASN 87 - HA ASN 68 lone 0 18 - 2 - HB2 ASN 87 - HA ASP 18 lone 0 53 - 0 - Peak 2007 from cnoeabs.peaks (7.83, 4.55, 57.10 ppm; 4.21 A): 1 out of 12 assignments used, quality = 1.00: * H ARG 66 + HA ASP 65 OK 100 100 - 100 - 3.6=100 HE22 GLN 49 - HA ASP 65 OK 24 100 - 24 - 6848/3.0=5, 9694/4.6=4...(7) H ARG 66 - HA ASN 68 OK 15 40 - 38 - 6891/3.0=16, 6855=6...(10) H ARG 66 - HA ASP 18 OK 14 96 - 14 - 6855=4, 9448/3.0=2...(4) H ALA 47 - HA ASP 65 OK 14 84 - 16 - 6848/3.0=2, 7418=2...(6) H THR 37 - HA ASP 65 OK 13 98 - 13 - 9694/4.6=3, 6848/3.0=3...(4) H ALA 47 - HA ASP 18 OK 12 77 - 15 - 3142/4.7=8, 7418=3...(4) HE22 GLN 49 - HA ASP 18 OK 11 96 - 12 - ~9363=3, 9448/3.0=3, 3142/4.7=2 HE22 GLN 49 - HA ASN 68 poor 6 40 - 16 - 6891/3.0=8, 9783/3.0=2...(5) H THR 37 - HA ASP 18 lone 6 92 - 6 - 9448/3.0=2 H THR 37 - HA ASN 68 poor 4 37 - 11 - 6891/3.0=5, 9783/3.0=2 H ALA 47 - HA ASN 68 lone 3 29 - 10 - 6891/3.0=4, 7418=2 Peak 2008 from cnoeabs.peaks (7.59, 4.55, 57.10 ppm; 4.11 A): 5 out of 18 assignments used, quality = 0.81: * H ASN 68 + HA ASP 65 OK 53 100 - 54 - 6891/3.6=13, 6890=13...(10) H ASN 68 + HA ASN 68 OK 40 40 - 100 - 3.0=100 HE21 GLN 19 + HA ASP 18 OK 13 57 - 23 - ~10304=7, 10305/3.0=6...(6) H ARG 44 + HA ASN 68 OK 13 40 - 32 - 6924/3.6=6, 10901/3.0=6...(11) H ASN 68 + HA ASP 18 OK 12 96 - 12 - 6890=3, 4.6/6920=2...(5) H GLN 49 - HA ASP 65 lone 8 87 - 9 - 9695/4.6=2, 4.9/2005=2...(4) H GLN 49 - HA ASP 18 lone 7 80 - 9 - 9353/3.0=2, ~6656=1 H ARG 44 - HA ASP 65 lone 7 100 - 7 - 9695/4.6=2 H GLN 49 - HA ASN 68 poor 3 30 - 10 - 6924/3.6=4, ~9355=1 H ARG 44 - HA ASP 18 lone 2 96 - 2 - H GLN 86 - HA ASP 65 lone 2 70 - 2 - HE21 GLN 19 - HA ASP 65 lone 1 63 - 2 - HE21 GLN 19 - HA ASN 68 lone 1 20 - 7 - 6914/4.4=2, 6908/4.4=1 HD21 ASN 78 - HA ASP 65 lone 1 77 - 2 - H GLN 86 - HA ASN 68 lone 1 22 - 4 - HD21 ASN 78 - HA ASN 68 lone 1 25 - 3 - H GLN 86 - HA ASP 18 lone 1 63 - 1 - HD21 ASN 78 - HA ASP 18 lone 1 70 - 1 - Peak 2009 from cnoeabs.peaks (3.00, 4.55, 57.10 ppm; 3.23 A): 4 out of 27 assignments used, quality = 0.85: HB2 ASN 68 + HA ASN 68 OK 40 40 - 100 - 3.0=100 HB3 ASN 68 + HA ASN 68 OK 40 40 - 100 - 3.0=100 * HB2 ASN 68 + HA ASP 65 OK 35 100 - 35 - 2150=6, 1.8/2158=5...(10) HB3 ASN 68 + HA ASP 65 OK 35 100 - 35 - 2150=6, 1.8/2158=5...(10) HB2 TRP 60 - HA ASP 65 poor 8 61 - 12 - 4.0/2003=2, ~1889=2...(6) HB2 ASN 68 - HA ASP 18 lone 7 96 - 7 - 2158=1, 4.4/6920=1...(5) HB3 ASN 68 - HA ASP 18 lone 7 96 - 7 - 2158=1, 4.4/6920=1...(5) HE3 LYS 58 - HA ASP 65 lone 6 100 - 6 - HB3 PHE 41 - HA ASP 65 lone 5 87 - 6 - 2.5/2003=2 HB2 PHE 99 - HA ASP 65 lone 4 95 - 4 - HB2 PHE 99 - HA ASN 68 poor 4 35 - 10 - ~3801=1, 6927/3.6=1...(5) HE3 LYS 58 - HA ASN 68 lone 3 40 - 8 - 6902/3.0=2 HD3 ARG 44 - HA ASN 68 poor 3 22 - 13 - 6901/3.0=2, ~1305=1...(5) HD2 ARG 44 - HA ASN 68 poor 3 21 - 13 - 6901/3.0=2, ~1305=1...(5) HB2 TRP 60 - HA ASN 68 poor 2 19 - 12 - 1.8/1890=2, 1880=2, ~6894=2 HB3 PHE 41 - HA ASP 18 lone 2 80 - 2 - HD3 ARG 44 - HA ASP 65 lone 2 70 - 2 - HD2 ARG 44 - HA ASP 65 lone 2 68 - 2 - HE3 LYS 58 - HA ASP 18 lone 1 96 - 1 - HB3 PHE 41 - HA ASN 68 lone 1 30 - 4 - HB2 TRP 60 - HA ASP 18 lone 1 55 - 2 - 1880/4.7=1 HB2 PHE 99 - HA ASP 18 lone 1 89 - 1 - HD3 ARG 44 - HA ASP 18 lone 0 63 - 1 - HD2 ARG 44 - HA ASP 18 lone 0 61 - 1 - HB3 HIS 7 - HA ASP 65 lone 0 59 - 0 - HB3 HIS 7 - HA ASP 18 lone 0 53 - 0 - HB3 HIS 7 - HA ASN 68 lone 0 18 - 1 - Peak 2010 from cnoeabs.peaks (3.00, 4.55, 57.10 ppm; 3.23 A): 4 out of 27 assignments used, quality = 0.85: HB2 ASN 68 + HA ASN 68 OK 40 40 - 100 - 3.0=100 HB3 ASN 68 + HA ASN 68 OK 40 40 - 100 - 3.0=100 HB2 ASN 68 + HA ASP 65 OK 35 100 - 35 - 2150=6, 1.8/2158=5...(10) * HB3 ASN 68 + HA ASP 65 OK 35 100 - 35 - 2150=6, 1.8/2158=5...(10) HB2 TRP 60 - HA ASP 65 poor 8 61 - 12 - 4.0/2003=2, ~1889=2...(6) HB2 ASN 68 - HA ASP 18 lone 7 96 - 7 - 2158=1, 4.4/6920=1...(5) HB3 ASN 68 - HA ASP 18 lone 7 96 - 7 - 2158=1, 4.4/6920=1...(5) HE3 LYS 58 - HA ASP 65 lone 6 100 - 6 - HB3 PHE 41 - HA ASP 65 lone 5 87 - 6 - 2.5/2003=2 HB2 PHE 99 - HA ASP 65 lone 4 95 - 4 - HB2 PHE 99 - HA ASN 68 poor 4 35 - 10 - ~3801=1, 6927/3.6=1...(5) HE3 LYS 58 - HA ASN 68 lone 3 40 - 8 - 6902/3.0=2 HD3 ARG 44 - HA ASN 68 poor 3 22 - 13 - 6901/3.0=2, ~1305=1...(5) HD2 ARG 44 - HA ASN 68 poor 3 21 - 13 - 6901/3.0=2, ~1305=1...(5) HB2 TRP 60 - HA ASN 68 poor 2 19 - 12 - 1.8/1890=2, 1880=2, ~6894=2 HB3 PHE 41 - HA ASP 18 lone 2 80 - 2 - HD3 ARG 44 - HA ASP 65 lone 2 70 - 2 - HD2 ARG 44 - HA ASP 65 lone 2 68 - 2 - HE3 LYS 58 - HA ASP 18 lone 1 96 - 1 - HB3 PHE 41 - HA ASN 68 lone 1 30 - 4 - HB2 TRP 60 - HA ASP 18 lone 1 55 - 2 - 1880/4.7=1 HB2 PHE 99 - HA ASP 18 lone 1 89 - 1 - HD3 ARG 44 - HA ASP 18 lone 0 63 - 1 - HD2 ARG 44 - HA ASP 18 lone 0 61 - 1 - HB3 HIS 7 - HA ASP 65 lone 0 59 - 0 - HB3 HIS 7 - HA ASP 18 lone 0 53 - 0 - HB3 HIS 7 - HA ASN 68 lone 0 18 - 1 - Peak 2011 from cnoeabs.peaks (6.88, 2.46, 41.26 ppm; 3.61 A): 5 out of 20 assignments used, quality = 0.91: * H ASP 65 + HB2 ASP 65 OK 83 100 - 83 - 4.0=73, 6847/1.8=21...(6) H TRP 60 + HB2 ASP 65 OK 23 100 - 24 - 6846=5, 6854/4.6=5...(9) H ASP 65 + HE3 LYS 98 OK 14 72 - 19 - 6846=5, 6846/1.8=4...(7) H ASP 65 + HE2 LYS 98 OK 13 70 - 19 - 6846=4, 6846/1.8=4...(7) QD PHE 41 + HB2 ASP 65 OK 11 92 - 12 - 2.2/10406=4, 2016/1.8=2...(4) HH2 TRP 80 - HB2 ASP 65 lone 7 100 - 7 - 6854/4.6=2, 2003/3.0=1 H ASP 65 - HE3 LYS 13 lone 5 78 - 7 - 6846=1, 4.6/6856=1 HZ PHE 104 - HE3 LYS 98 lone 5 57 - 9 - 11121/3.6=1, ~10148=1...(4) HZ PHE 104 - HE2 LYS 98 lone 5 55 - 9 - 11121/3.6=1, ~10148=1...(4) HH2 TRP 80 - HE3 LYS 13 lone 5 77 - 6 - 11244/3.9=1, 11244/3.9=1 H TRP 60 - HE3 LYS 98 lone 3 72 - 4 - H TRP 60 - HE2 LYS 98 lone 3 70 - 4 - HZ PHE 104 - HB2 ASP 65 lone 3 88 - 3 - QD PHE 41 - HE3 LYS 98 lone 2 61 - 4 - 2.2/10406=1, ~10406=1 QD PHE 41 - HE2 LYS 98 lone 2 59 - 4 - 2.2/10406=1, ~10406=1 H TRP 60 - HE3 LYS 13 lone 2 78 - 3 - HH2 TRP 80 - HE3 LYS 98 lone 2 71 - 3 - HH2 TRP 80 - HE2 LYS 98 lone 2 69 - 3 - HZ PHE 104 - HE3 LYS 13 lone 1 63 - 2 - QD PHE 41 - HE3 LYS 13 lone 1 66 - 2 - Peak 2012 from cnoeabs.peaks (4.55, 2.46, 41.26 ppm; 3.58 A): 1 out of 28 assignments used, quality = 1.00: * HA ASP 65 + HB2 ASP 65 OK 100 100 - 100 - 3.0=100 HA ASP 65 - HE3 LYS 98 OK 18 72 - 25 - 2005=5, 2005/1.8=3...(9) HA ASP 65 - HE2 LYS 98 OK 18 70 - 25 - 2005=5, 2005/1.8=4...(9) HA ASN 68 - HB2 ASP 65 OK 15 61 - 24 - ~2008=3, ~6890=3...(11) HA TRP 60 - HB2 ASP 65 OK 12 63 - 19 - 3.0/2011=3, 3.6/8423=2...(9) HA ASP 18 - HB2 ASP 65 lone 10 100 - 10 - 2005=2, 2006/1.8=1, 6855/4.6=1 HA ILE 11 - HB2 ASP 65 lone 8 88 - 9 - ~6083=2, ~144=1, 2017/1.8=1 HA ALA 45 - HE3 LYS 13 poor 7 45 - 16 - ~9270=5, 1316/3.0=2...(7) HA ASP 65 - HE3 LYS 13 lone 5 78 - 7 - 3.6/6856=2, 2005=1 HA ILE 11 - HE3 LYS 13 lone 5 63 - 8 - 8758/3.9=1, 8758/3.9=1 HA TYR 39 - HE3 LYS 13 lone 4 63 - 7 - 9199/8807=2 HA TYR 39 - HB2 ASP 65 lone 4 88 - 4 - HA ASP 18 - HE3 LYS 98 lone 3 70 - 3 - HA ASP 18 - HE2 LYS 98 lone 2 68 - 3 - HA ALA 45 - HB2 ASP 65 lone 2 68 - 3 - HA ASP 18 - HE3 LYS 13 lone 1 76 - 2 - HA ILE 11 - HE3 LYS 98 lone 2 57 - 3 - HA ILE 11 - HE2 LYS 98 lone 1 55 - 3 - HA TRP 60 - HE3 LYS 98 lone 1 38 - 3 - HA TRP 60 - HE2 LYS 98 lone 1 37 - 3 - HA TYR 39 - HE3 LYS 98 lone 1 57 - 2 - HA TYR 39 - HE2 LYS 98 lone 1 55 - 2 - HA ASN 68 - HE3 LYS 98 lone 1 37 - 3 - HA ASN 68 - HE2 LYS 98 lone 1 36 - 3 - HA TRP 60 - HE3 LYS 13 lone 1 42 - 2 - HA ASN 68 - HE3 LYS 13 lone 0 41 - 1 - HA ALA 45 - HE3 LYS 98 lone 0 41 - 1 - HA ALA 45 - HE2 LYS 98 lone 0 40 - 1 - Peak 2013 from cnoeabs.peaks (2.46, 2.46, 41.26 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 ASP 65 + HB2 ASP 65 OK 100 100 - 100 HE3 LYS 98 + HE3 LYS 98 OK 69 69 - 100 HE2 LYS 98 + HE2 LYS 98 OK 65 65 - 100 HE3 LYS 13 + HE3 LYS 13 OK 56 56 - 100 Peak 2014 from cnoeabs.peaks (2.65, 2.46, 41.26 ppm; 2.98 A): 1 out of 28 assignments used, quality = 1.00: * HB3 ASP 65 + HB2 ASP 65 OK 100 100 - 100 - 1.8=100 HB2 PHE 40 - HB2 ASP 65 OK 24 99 - 24 - 2018=4, 2006/3.0=3...(13) HB3 PHE 10 - HB2 ASP 65 OK 23 100 - 23 - 2018=3, 2.5/8423=3...(11) HB3 ASP 65 - HE3 LYS 98 OK 12 72 - 17 - 2018=3, 2018/1.8=2...(5) HB3 ASP 65 - HE2 LYS 98 OK 12 70 - 17 - 2018=3, 2018/1.8=2...(5) HB3 PHE 10 - HE3 LYS 98 OK 10 70 - 15 - 2018=2, 2.5/10728=2...(6) HB3 PHE 10 - HE2 LYS 98 OK 10 68 - 15 - 2018=2, 2.5/10728=2...(6) HB3 GLN 81 - HE3 LYS 13 poor 10 63 - 16 - 1.8/10631=2, 10606=2...(8) HB2 PHE 40 - HE3 LYS 98 poor 7 69 - 10 - 2018=2, ~9219=1, ~2746=1...(6) HB2 PHE 40 - HE2 LYS 98 poor 7 67 - 10 - 2018=2, ~9219=1, ~2746=1...(6) HB3 GLN 81 - HB2 ASP 65 lone 6 88 - 7 - HG3 GLN 72 - HB2 ASP 65 lone 4 93 - 5 - HB2 ASP 82 - HB2 ASP 65 lone 4 84 - 5 - 3.0/10384=1 HB3 ASP 65 - HE3 LYS 13 lone 4 78 - 5 - HB2 ASP 82 - HE3 LYS 13 lone 1 59 - 2 - 3.0/10384=1 HG3 GLN 72 - HE3 LYS 13 lone 1 67 - 2 - HB3 PHE 10 - HE3 LYS 13 lone 1 76 - 2 - HB2 PHE 40 - HE3 LYS 13 lone 1 75 - 1 - HG3 GLN 72 - HE3 LYS 98 lone 1 62 - 2 - HG3 GLN 72 - HE2 LYS 98 lone 1 60 - 1 - HB3 GLN 81 - HE3 LYS 98 lone 1 57 - 1 - HB3 GLN 81 - HE2 LYS 98 lone 1 55 - 1 - HB2 ASP 82 - HE3 LYS 98 lone 1 53 - 1 - HB2 ASP 82 - HE2 LYS 98 lone 1 52 - 1 - HB2 ASN 87 - HB2 ASP 65 lone 1 59 - 1 - HB2 ASN 87 - HE3 LYS 13 lone 0 39 - 1 - HB2 ASN 87 - HE3 LYS 98 lone 0 36 - 0 - HB2 ASN 87 - HE2 LYS 98 lone 0 34 - 0 - Peak 2015 from cnoeabs.peaks (7.83, 2.46, 41.26 ppm; 4.09 A): 4 out of 16 assignments used, quality = 0.93: * H ARG 66 + HB2 ASP 65 OK 84 100 - 84 - 4.6=70, 6857/1.8=25...(5) HE22 GLN 49 + HB2 ASP 65 OK 26 100 - 26 - 6578=5, 1.7/6571=4...(10) H ARG 66 + HE3 LYS 98 OK 24 72 - 33 - 6856=6, 6856/1.8=5...(14) H ARG 66 + HE2 LYS 98 OK 23 70 - 33 - 6856=6, 6856/1.8=5...(14) HE22 GLN 49 - HE3 LYS 98 OK 22 72 - 30 - 6578=5, 6578/1.8=5...(12) HE22 GLN 49 - HE2 LYS 98 OK 21 70 - 30 - 6578=5, 6578/1.8=5...(12) H ARG 66 - HE3 LYS 13 OK 16 78 - 20 - 6856=3, 6861/4.9=2...(7) H THR 37 - HE3 LYS 13 OK 11 73 - 16 - 6449/3.0=3, 6449/3.0=3...(6) H ALA 47 - HB2 ASP 65 OK 11 84 - 12 - ~8307=2, 7418/3.0=2...(6) HE22 GLN 49 - HE3 LYS 13 poor 9 78 - 12 - 6578=1, 9377/3.9=1...(5) H THR 37 - HB2 ASP 65 lone 9 98 - 9 - 6848/4.0=2, 2007/3.0=2 H ALA 47 - HE3 LYS 13 lone 3 59 - 6 - 4.6/337=2, 3.6/553=1 H THR 37 - HE3 LYS 98 lone 3 67 - 5 - 9195/3.0=1 H THR 37 - HE2 LYS 98 lone 3 65 - 5 - 9195/3.0=1 H ALA 47 - HE3 LYS 98 lone 2 53 - 3 - H ALA 47 - HE2 LYS 98 lone 2 52 - 3 - Peak 2016 from cnoeabs.peaks (6.88, 2.65, 41.26 ppm; 3.80 A): 2 out of 20 assignments used, quality = 0.94: * H ASP 65 + HB3 ASP 65 OK 92 100 - 92 - 4.0=85, 6846/1.8=20...(8) H TRP 60 + HB3 ASP 65 OK 25 100 - 26 - 6854/4.6=5, 2011/1.8=5...(10) H ASP 65 - HB2 PHE 40 OK 25 89 - 28 - 6847=6, 3.0/2006=4...(10) H ASP 65 - HB3 PHE 10 OK 18 73 - 25 - 6847=5, 3.0/2006=4...(8) QD PHE 41 - HB2 PHE 40 OK 17 77 - 22 - 6503/4.5=12, 9228/3.0=5...(4) QD PHE 41 - HB3 ASP 65 OK 14 92 - 16 - ~10406=3, 4.5/6495=2...(5) HH2 TRP 80 - HB3 ASP 65 lone 8 100 - 8 - 6854/4.6=2, 2003/3.0=2 H TRP 60 - HB2 PHE 40 lone 7 89 - 8 - 6847=1, 6503/4.5=1 HH2 TRP 80 - HB3 PHE 10 lone 6 72 - 8 - H TRP 60 - HB3 PHE 10 lone 6 73 - 8 - 6847=1, ~11047=1 H ASP 65 - HB2 ASP 82 lone 4 46 - 8 - 6847=1, 3.6/9691=1, 4.6/9690=1 HZ PHE 104 - HB3 ASP 65 lone 3 88 - 4 - QD PHE 41 - HB3 PHE 10 lone 3 61 - 5 - 4.5/6495=2 HH2 TRP 80 - HB2 PHE 40 lone 2 88 - 3 - H TRP 60 - HB2 ASP 82 lone 1 46 - 3 - HZ PHE 104 - HB2 ASP 82 lone 1 35 - 3 - 5.8/10369=1, 5.8/10369=1 HZ PHE 104 - HB3 PHE 10 lone 1 58 - 2 - HZ PHE 104 - HB2 PHE 40 lone 1 73 - 1 - QD PHE 41 - HB2 ASP 82 lone 1 38 - 3 - 4.5/6495=1 HH2 TRP 80 - HB2 ASP 82 lone 1 45 - 2 - Peak 2017 from cnoeabs.peaks (4.55, 2.65, 41.26 ppm; 3.63 A): 1 out of 28 assignments used, quality = 1.00: * HA ASP 65 + HB3 ASP 65 OK 100 100 - 100 - 3.0=100 HA ASP 65 - HB2 PHE 40 OK 33 89 - 37 - 2006=7, 8854/3.0=4...(16) HA ILE 11 - HB3 PHE 10 OK 31 58 - 54 - 3.0/6083=13, ~6082=10...(17) HA ASP 65 - HB3 PHE 10 OK 28 73 - 39 - 10466/2.5=7, 2006=7...(16) HA TYR 39 - HB2 PHE 40 OK 23 73 - 32 - 1101/4.1=19...(4) HA ASN 68 - HB3 ASP 65 OK 19 61 - 31 - 3.0/8445=4, 3.0/8445=4...(14) HA ILE 11 - HB2 PHE 40 OK 15 73 - 20 - 3.0/6083=5, 3.8/9216=3...(8) HA TRP 60 - HB3 ASP 65 OK 12 63 - 19 - 3.0/6847=3, ~2011=2...(9) HA ILE 11 - HB3 ASP 65 OK 11 88 - 12 - 3.0/6083=3, 2012/1.8=1 HA ASP 18 - HB3 ASP 65 OK 10 100 - 10 - 2006=2, 2012/1.8=2, 6855/4.6=1 HA ASN 68 - HB3 PHE 10 poor 8 37 - 21 - 3.0/8445=3, 3.0/8445=3...(9) HA TYR 39 - HB3 ASP 65 lone 7 88 - 8 - 3.6/6486=3 HA ASP 18 - HB2 PHE 40 lone 6 87 - 6 - 8854/3.0=1, 2006=1 HA ASP 65 - HB2 ASP 82 lone 4 46 - 8 - 2006=1 HA ASN 68 - HB2 PHE 40 lone 4 49 - 8 - 6480/4.1=1, 10771/2.5=1 HA ASP 18 - HB3 PHE 10 lone 4 71 - 5 - 10466/2.5=1 HA TYR 39 - HB3 PHE 10 lone 3 58 - 6 - 3.6/6486=3 HA ALA 45 - HB3 ASP 65 lone 2 68 - 3 - HA TRP 60 - HB2 PHE 40 lone 2 50 - 4 - HA TRP 60 - HB3 PHE 10 lone 2 39 - 4 - HA ALA 45 - HB2 PHE 40 lone 1 54 - 3 - HA TYR 39 - HB2 ASP 82 lone 1 35 - 3 - 3.6/6486=2 HA ILE 11 - HB2 ASP 82 lone 1 35 - 2 - HA ASN 68 - HB2 ASP 82 lone 1 22 - 2 - HA ALA 45 - HB3 PHE 10 lone 0 42 - 1 - HA ASP 18 - HB2 ASP 82 lone 0 45 - 1 - HA TRP 60 - HB2 ASP 82 lone 0 23 - 2 - HA ALA 45 - HB2 ASP 82 lone 0 25 - 1 - Peak 2018 from cnoeabs.peaks (2.46, 2.65, 41.26 ppm; 3.08 A): 1 out of 32 assignments used, quality = 1.00: * HB2 ASP 65 + HB3 ASP 65 OK 100 100 - 100 - 1.8=100 HB2 ASP 65 - HB2 PHE 40 OK 23 89 - 26 - 2014=5, 3.0/2006=3...(13) HB2 ASP 65 - HB3 PHE 10 OK 18 73 - 25 - 2014=5, 8423/2.5=3...(12) HE3 LYS 98 - HB3 ASP 65 OK 16 99 - 16 - 2014=2, 2005/3.0=2...(6) HE2 LYS 98 - HB3 ASP 65 OK 16 98 - 16 - 2014=2, 2005/3.0=2...(6) HG3 GLN 49 - HB3 ASP 65 OK 13 100 - 14 - 1387/4.6=3, 2005/3.0=2...(5) HE3 LYS 98 - HB3 PHE 10 OK 11 70 - 15 - 2014=2, 10728/2.5=2...(5) HE2 LYS 98 - HB3 PHE 10 OK 10 68 - 15 - 2014=2, 10728/2.5=2...(5) HE3 LYS 98 - HB2 PHE 40 poor 9 86 - 10 - ~9219=2, 2014=1, ~2746=1...(7) HE2 LYS 98 - HB2 PHE 40 poor 9 84 - 10 - ~9219=2, 2014=1, ~2746=1...(7) HE3 LYS 13 - HB3 ASP 65 lone 4 81 - 5 - HB3 ASN 20 - HB3 ASP 65 lone 4 99 - 3 - HB2 ASP 65 - HB2 ASP 82 lone 3 46 - 6 - 10384/3.0=1 HG3 GLN 49 - HB3 PHE 10 lone 2 72 - 3 - HB2 ASP 53 - HB3 ASP 65 lone 2 87 - 2 - HG3 GLN 49 - HB2 PHE 40 lone 1 88 - 2 - HE3 LYS 13 - HB2 PHE 40 lone 1 65 - 2 - HE3 LYS 13 - HB3 PHE 10 lone 1 51 - 2 - HG2 GLN 19 - HB3 ASP 65 lone 1 77 - 1 - HE3 LYS 13 - HB2 ASP 82 lone 1 31 - 3 - 10384/3.0=1 HB3 ASN 20 - HB2 PHE 40 lone 1 87 - 1 - HB3 ASN 20 - HB3 PHE 10 lone 1 71 - 1 - HG2 GLN 19 - HB3 PHE 10 lone 1 49 - 1 - HB2 ASP 53 - HB2 PHE 40 lone 1 71 - 1 - HB2 ASP 53 - HB2 ASP 82 lone 1 35 - 1 - HE3 LYS 98 - HB2 ASP 82 lone 0 44 - 1 - HE2 LYS 98 - HB2 ASP 82 lone 0 42 - 1 - HG3 GLN 49 - HB2 ASP 82 lone 0 45 - 1 - HB2 ASP 53 - HB3 PHE 10 lone 0 57 - 1 - HB3 ASN 20 - HB2 ASP 82 lone 0 45 - 1 - HG2 GLN 19 - HB2 PHE 40 lone 0 62 - 0 - HG2 GLN 19 - HB2 ASP 82 lone 0 29 - 0 - Peak 2019 from cnoeabs.peaks (2.65, 2.65, 41.26 ppm; diagonal): 3 out of 4 assignments used, quality = 1.00: * HB3 ASP 65 + HB3 ASP 65 OK 100 100 - 100 HB2 PHE 40 + HB2 PHE 40 OK 86 86 - 100 HB3 PHE 10 + HB3 PHE 10 OK 71 71 - 100 HB2 ASP 82 - HB2 ASP 82 OK 33 33 - 100 Peak 2020 from cnoeabs.peaks (7.83, 2.65, 41.26 ppm; 4.46 A): 2 out of 16 assignments used, quality = 0.98: * H ARG 66 + HB3 ASP 65 OK 95 100 - 95 - 4.6=91, 6854/4.0=21...(9) H ALA 47 + HB2 PHE 40 OK 50 69 - 73 - 2.9/8307=23, ~8309=15...(12) H ARG 66 - HB2 PHE 40 OK 26 89 - 30 - 6857=8, 3.6/2006=5...(10) HE22 GLN 49 - HB3 ASP 65 OK 24 100 - 24 - 6578/1.8=4, 6848/4.0=4...(10) H ARG 66 - HB3 PHE 10 OK 19 73 - 26 - 6857=7, 3.6/2006=5...(7) H THR 37 - HB2 PHE 40 OK 17 84 - 20 - 8268/3.0=6, 6447/4.5=4...(5) H THR 37 - HB3 PHE 10 OK 14 68 - 21 - 9179/3.0=13, 6456/8950=2 H THR 37 - HB3 ASP 65 OK 14 98 - 14 - 6848/4.0=2, 2007/3.0=2...(5) H ALA 47 - HB3 ASP 65 OK 11 84 - 13 - 2.9/8307=4, 7418/3.0=2...(5) H ALA 47 - HB3 PHE 10 poor 6 54 - 11 - 2.9/8307=4, 9263/4.0=2...(4) HE22 GLN 49 - HB3 PHE 10 lone 6 73 - 8 - ~10435=1, ~10728=1, ~10827=1 HE22 GLN 49 - HB2 PHE 40 lone 5 89 - 5 - H ARG 66 - HB2 ASP 82 lone 4 46 - 8 - 6857=2 H ALA 47 - HB2 ASP 82 poor 4 33 - 11 - 2.9/8307=4, 7420/1.8=3 H THR 37 - HB2 ASP 82 lone 1 42 - 3 - HE22 GLN 49 - HB2 ASP 82 lone 1 46 - 3 - Peak 2021 from cnoeabs.peaks (7.83, 3.46, 59.73 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 66 + HA ARG 66 OK 100 100 - 100 - 3.0=100 HE22 GLN 49 + HA ARG 66 OK 51 100 - 51 - 6574=8, 1.7/6567=7...(17) H THR 37 - HA ARG 66 OK 28 98 - 29 - 2043/3.0=5, 2033/3.0=4...(9) H ALA 47 - HA ARG 66 OK 10 84 - 12 - 2043/3.0=1, 6872/3.6=1...(5) Peak 2022 from cnoeabs.peaks (3.46, 3.46, 59.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 66 + HA ARG 66 OK 100 100 - 100 Peak 2023 from cnoeabs.peaks (1.59, 3.46, 59.73 ppm; 3.56 A): 2 out of 19 assignments used, quality = 1.00: * HB2 ARG 66 + HA ARG 66 OK 100 100 - 100 - 3.0=100 HB2 LEU 55 + HA ARG 66 OK 68 96 - 71 - 3.1/8421=12, 3.1/9496=9...(38) HB2 LEU 70 - HA ARG 66 OK 44 95 - 46 - 3.1/8421=10, 3.1/9826=7...(19) HG LEU 36 - HA ARG 66 OK 44 88 - 50 - 2.1/8420=4, ~1056=4...(26) HG13 ILE 67 - HA ARG 66 OK 41 99 - 42 - 3.2/8419=6, 2124/3.6=5...(15) HB3 LYS 13 - HA ARG 66 OK 32 99 - 32 - 265/3.8=4, 273/3.6=3...(14) QB ALA 62 - HA ARG 66 OK 25 98 - 26 - 9646/3.0=15, 8393/9624=4...(4) HB3 LYS 58 - HA ARG 66 OK 25 65 - 38 - 1.8/8422=6, 2034=3...(16) HD2 LYS 58 - HA ARG 66 OK 23 73 - 31 - 3.6/8422=4, 3.0/2025=3...(11) HB ILE 28 - HA ARG 66 OK 19 75 - 25 - 751/3.6=3, 3.2/10681=2...(7) HG13 ILE 77 - HA ARG 66 OK 19 96 - 20 - 4.1/2428=2, 2034=2...(6) HB2 GLN 50 - HA ARG 66 poor 8 65 - 13 - 4.6/2030=5, 4.0/6582=2 HG2 ARG 44 - HA ARG 66 lone 6 96 - 6 - HB3 LEU 83 - HA ARG 66 lone 6 73 - 8 - HG3 ARG 44 - HA ARG 66 lone 6 94 - 6 - HD2 LYS 31 - HA ARG 66 lone 6 68 - 8 - HD3 LYS 31 - HA ARG 66 lone 6 68 - 8 - HB2 ARG 44 - HA ARG 66 lone 4 73 - 5 - HB3 LEU 109 - HA ARG 66 lone 2 70 - 3 - Peak 2024 from cnoeabs.peaks (1.71, 3.46, 59.73 ppm; 3.68 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ARG 66 + HA ARG 66 OK 100 100 - 100 - 3.0=100 HG LEU 55 + HA ARG 66 OK 58 79 - 74 - 2.1/8421=16, 2.1/9496=12...(33) HB3 LEU 36 - HA ARG 66 OK 39 73 - 54 - 1040/3.0=6, ~1032=4...(29) HG12 ILE 23 - HA ARG 66 OK 25 100 - 25 - 6875/3.6=3, 6860/3.0=2...(11) HB3 LYS 88 - HA ARG 66 OK 23 85 - 26 - 8970/3.0=3, 2055/3.8=3...(13) HB2 GLN 96 - HA ARG 66 OK 22 99 - 22 - 10136/3.8=3, 4.0/7204=2...(10) HB VAL 25 - HA ARG 66 OK 21 100 - 22 - 8970/3.0=3, 2.1/1483=2...(9) Peak 2025 from cnoeabs.peaks (1.29, 3.46, 59.73 ppm; 4.14 A): 4 out of 8 assignments used, quality = 1.00: * HG2 ARG 66 + HA ARG 66 OK 100 100 - 100 - 3.8=100 HB ILE 61 + HA ARG 66 OK 63 94 - 68 - 2.1/9624=24, ~8384=13...(20) HG2 LYS 58 + HA ARG 66 OK 49 99 - 49 - 3.0/8422=6, 6861/3.0=4...(25) HB3 LYS 98 + HA ARG 66 OK 49 93 - 52 - 1.8/10152=11, 10154=11...(19) HB2 LYS 13 - HA ARG 66 OK 35 95 - 37 - 255/3.0=5, 6861/3.0=4...(15) HG12 ILE 28 - HA ARG 66 OK 29 91 - 32 - 767/3.6=4, 2.1/10681=4...(13) HG3 LYS 88 - HA ARG 66 OK 22 77 - 29 - 3438/3.0=4, 3.0/2024=3...(12) QB ALA 93 - HA ARG 66 OK 13 91 - 14 - ~6853=3, ~2582=2...(5) Peak 2026 from cnoeabs.peaks (1.13, 3.46, 59.73 ppm; 4.12 A): 7 out of 11 assignments used, quality = 1.00: * HG3 ARG 66 + HA ARG 66 OK 100 100 - 100 - 3.8=100 QD1 LEU 36 + HA ARG 66 OK 61 94 - 65 - 1064/3.0=9, ~1056=6...(29) HB2 LYS 98 + HA ARG 66 OK 54 96 - 56 - 10152=13, 1.8/10154=9...(21) HG LEU 51 + HA ARG 66 OK 51 91 - 56 - 1467=10, 2.1/1475=8...(20) HD3 LYS 52 + HA ARG 66 OK 50 84 - 60 - 2.9/9421=9, 1.8/9422=8...(24) HB2 LEU 51 + HA ARG 66 OK 48 81 - 60 - 1451=8, 4.0/2030=7...(24) HD3 LYS 98 + HA ARG 66 OK 47 94 - 50 - 3.5/10152=8, 1.8/8419=7...(20) HG2 LYS 13 - HA ARG 66 OK 37 95 - 39 - 2057/3.8=3, 3.0/2025=3...(20) HG3 LYS 13 - HA ARG 66 OK 37 95 - 39 - 2057/3.8=3, 3.0/2025=3...(20) HB VAL 14 - HA ARG 66 OK 15 99 - 15 - 4.0/2029=3, 346/3.6=2 QG2 THR 5 - HA ARG 66 lone 2 100 - 2 - Peak 2029 from cnoeabs.peaks (8.54, 3.46, 59.73 ppm; 4.21 A): 2 out of 6 assignments used, quality = 1.00: * H ILE 67 + HA ARG 66 OK 100 100 - 100 - 3.6=100 H GLU 56 + HA ARG 66 OK 60 100 - 61 - 4.7/8421=11, 2051/3.0=9...(16) H VAL 14 - HA ARG 66 OK 33 100 - 33 - 6865/3.0=5, 2051/3.0=4...(11) H ILE 28 - HA ARG 66 OK 29 91 - 32 - 6865/3.0=4, 2060/3.8=4...(13) H ASP 46 - HA ARG 66 OK 17 84 - 20 - 6865/3.0=4, 6873=4...(8) H SER 9 - HA ARG 66 poor 7 71 - 10 - 2051/3.0=1, 6865/3.0=1 Peak 2030 from cnoeabs.peaks (7.68, 3.46, 59.73 ppm; 4.62 A): 4 out of 7 assignments used, quality = 0.85: H LEU 51 + HA ARG 66 OK 56 98 - 57 - 6616=8, 4.0/1451=6...(19) * H VAL 69 + HA ARG 66 OK 53 100 - 53 - 6921=14, 4.0/8454=12...(10) QD PHE 79 + HA ARG 66 OK 17 100 - 17 - 6887/3.6=3, 4.5/7165=2...(4) H LYS 84 + HA ARG 66 OK 10 85 - 12 - 6887/3.6=2 H TYR 39 - HA ARG 66 poor 8 81 - 10 - 4.6/6464=1, 6470=1, 3.6/1082=1 HE3 TRP 16 - HA ARG 66 lone 8 100 - 8 - 6887/3.6=1, 4.3/10983=1 H GLU 94 - HA ARG 66 poor 8 63 - 12 - 4.6/7196=2, 6887/3.6=1...(4) Peak 2031 from cnoeabs.peaks (1.97, 3.46, 59.73 ppm; 4.34 A): 8 out of 18 assignments used, quality = 0.93: * HB VAL 69 + HA ARG 66 OK 55 100 - 55 - 2.1/8454=16, 2.1/8455=14...(13) HB3 LEU 70 + HA ARG 66 OK 48 88 - 54 - 3.1/8421=14, 3.1/9826=11...(19) HB3 GLU 63 + HA ARG 66 OK 29 79 - 37 - ~1962=9, ~6851=6...(11) HB2 GLU 54 + HA ARG 66 OK 17 96 - 18 - 4.6/6692=4, 4.0/6677=3...(6) HB2 GLN 27 + HA ARG 66 OK 16 100 - 16 - 4.6/2029=3, 2175=2...(4) HB3 GLN 27 + HA ARG 66 OK 15 100 - 16 - 4.6/2029=3, 2175=2...(4) HG13 ILE 90 + HA ARG 66 OK 14 94 - 15 - 2.1/10681=4, 1623=2...(4) HB ILE 90 + HA ARG 66 OK 14 96 - 14 - 3.2/10681=3, 2.1/8420=1...(4) HB2 GLU 94 - HA ARG 66 lone 8 99 - 8 - 4.2/7196=2, 3.9/2030=1 HB2 LYS 31 - HA ARG 66 lone 7 100 - 7 - HB2 GLN 72 - HA ARG 66 lone 4 92 - 5 - HB3 GLN 19 - HA ARG 66 lone 3 99 - 3 - HB3 PRO 100 - HA ARG 66 lone 2 88 - 2 - HB3 GLU 101 - HA ARG 66 lone 2 85 - 2 - HG3 PRO 100 - HA ARG 66 lone 2 99 - 2 - HG2 PRO 100 - HA ARG 66 lone 2 99 - 2 - HB3 GLN 89 - HA ARG 66 lone 2 94 - 2 - HB VAL 6 - HA ARG 66 lone 1 90 - 1 - Peak 2032 from cnoeabs.peaks (3.67, 1.59, 29.68 ppm; 4.22 A): 5 out of 36 assignments used, quality = 0.92: * HA GLU 63 + HB2 ARG 66 OK 57 100 - 58 - 1962/3.9=15, 1964/1.8=14...(16) HA LEU 55 + HB2 ARG 66 OK 48 70 - 70 - 2042/1.8=8, 3.9/9705=5...(34) HA GLN 96 + HB2 ARG 66 OK 32 90 - 35 - 2042/1.8=6, ~7207=3...(19) HA LEU 83 + HG13 ILE 77 OK 30 73 - 41 - 10536/2.1=6, ~10550=4...(17) HA LEU 55 + HB3 LYS 58 OK 20 37 - 55 - 9494/3.7=6, 1659/1.8=6...(23) HB3 SER 9 - HB2 ARG 66 OK 15 85 - 17 - 2042/1.8=2, ~2042=1...(9) HB2 SER 9 - HB2 ARG 66 OK 14 82 - 17 - 2042/1.8=2, ~2042=2...(7) HA LEU 55 - HG13 ILE 77 OK 14 47 - 30 - ~7110=3, ~2469=3...(16) HA LEU 83 - HB2 ARG 66 OK 14 98 - 14 - 2042/1.8=2, 6851/3.9=2...(6) HA GLN 50 - HB2 ARG 66 OK 13 85 - 15 - ~6582=2, 2042/1.8=2...(5) HA LEU 83 - HB3 LYS 58 OK 13 60 - 22 - 10534/3.6=3, 9564/3.0=3...(8) HA GLU 63 - HB3 LYS 58 OK 12 64 - 19 - 9662/3.0=3, 3.0/6820=2...(7) HB3 PHE 79 - HG13 ILE 77 OK 12 77 - 15 - ~9978=4, ~10839=3...(4) HB3 PHE 79 - HB2 ARG 66 OK 11 100 - 11 - 2042/1.8=2, ~2030=2, 6851/3.9=1 HA GLN 50 - HB3 LYS 58 OK 10 48 - 21 - 9564/3.0=3, 1391/3.6=3...(6) HD2 PRO 35 - HB2 ARG 66 poor 10 90 - 11 - 6851/3.9=2, 2042/1.8=2 HB3 SER 38 - HB2 ARG 66 poor 9 82 - 11 - 2042/1.8=2, 6851/3.9=1...(4) HA2 GLY 97 - HB2 ARG 66 lone 8 99 - 8 - ~7233=2, ~10139=1, 2042/1.8=1 HA GLN 96 - HB3 LYS 58 poor 7 52 - 13 - 9494/3.7=2, 9564/3.0=2...(5) HA GLU 63 - HG13 ILE 77 lone 5 78 - 6 - HB3 SER 34 - HB2 ARG 66 lone 4 91 - 5 - HB3 PHE 79 - HB3 LYS 58 lone 4 63 - 6 - 11094/3.7=2 HD2 PRO 35 - HB3 LYS 58 lone 4 52 - 8 - 9564/3.0=1 HB3 SER 38 - HB3 LYS 58 lone 2 46 - 5 - HA2 GLY 97 - HB3 LYS 58 lone 2 63 - 3 - HB3 SER 9 - HB3 LYS 58 lone 2 48 - 4 - HA GLN 50 - HG13 ILE 77 lone 2 60 - 3 - HA GLN 96 - HG13 ILE 77 lone 2 64 - 3 - HB2 SER 9 - HB3 LYS 58 lone 2 46 - 4 - HD2 PRO 35 - HG13 ILE 77 lone 2 64 - 2 - HB3 SER 38 - HG13 ILE 77 lone 1 58 - 2 - HA2 GLY 97 - HG13 ILE 77 lone 1 76 - 1 - HB3 SER 9 - HG13 ILE 77 lone 1 60 - 1 - HB3 SER 34 - HG13 ILE 77 lone 1 65 - 1 - HB3 SER 34 - HB3 LYS 58 lone 1 53 - 1 - HB2 SER 9 - HG13 ILE 77 lone 1 58 - 1 - Peak 2033 from cnoeabs.peaks (7.83, 1.59, 29.68 ppm; 3.80 A): 1 out of 12 assignments used, quality = 0.95: * H ARG 66 + HB2 ARG 66 OK 95 100 - 95 - 3.9=90, 2043/1.8=21...(7) HE22 GLN 49 - HB2 ARG 66 OK 34 100 - 34 - 2021/3.0=8, 2043/1.8=7...(9) H THR 37 - HB2 ARG 66 OK 33 98 - 34 - 2043/1.8=7, 2021/3.0=4...(10) H ARG 66 - HB3 LYS 58 OK 22 64 - 34 - 8418/1.8=7, 6861/3.0=4...(13) H ALA 47 - HG13 ILE 77 OK 16 59 - 27 - ~8304=9, ~10904=6...(7) H THR 37 - HB3 LYS 58 poor 10 60 - 17 - 4.1/8262=3, 6451=2...(6) H ALA 47 - HB2 ARG 66 poor 9 84 - 11 - 2043/1.8=2, 2021/3.0=2...(5) H ARG 66 - HG13 ILE 77 poor 9 78 - 11 - 3.0/2034=2, 6859=1, 3.9/2045=1 H THR 37 - HG13 ILE 77 lone 6 73 - 9 - 6451=1, 4.6/1029=1...(5) HE22 GLN 49 - HB3 LYS 58 lone 4 64 - 6 - 8319/3.0=1 HE22 GLN 49 - HG13 ILE 77 lone 2 78 - 2 - H ALA 47 - HB3 LYS 58 lone 1 47 - 2 - Peak 2034 from cnoeabs.peaks (3.46, 1.59, 29.68 ppm; 4.00 A): 1 out of 18 assignments used, quality = 1.00: * HA ARG 66 + HB2 ARG 66 OK 100 100 - 100 - 3.0=100 HA LEU 51 - HB2 ARG 66 OK 44 98 - 45 - 2044/1.8=8, 2053/2.9=5...(16) HA ARG 66 - HB3 LYS 58 OK 29 64 - 46 - 8422/1.8=7, 2025/3.0=4...(25) HA GLN 49 - HB2 ARG 66 OK 29 100 - 29 - 2044/1.8=5, 6858/3.9=5...(10) HA ARG 66 - HG13 ILE 77 OK 19 78 - 24 - 2428/4.1=3, ~8513=2...(10) HA LEU 51 - HG13 ILE 77 OK 19 74 - 25 - 2428/4.1=5, 1444/1.8=3...(11) HA ALA 95 - HB2 ARG 66 OK 16 95 - 17 - 8523/2.9=4, 10123/2.9=4...(4) HB3 TRP 80 - HG13 ILE 77 OK 13 71 - 19 - 2538/4.1=13, 3.0/9997=2...(4) HB3 TRP 80 - HB2 ARG 66 OK 12 96 - 12 - 2044/1.8=2, 3.0/9997=1...(6) HB2 SER 38 - HB2 ARG 66 lone 8 75 - 10 - 2044/1.8=1, ~2042=1 HA GLN 49 - HG13 ILE 77 lone 5 78 - 6 - 2428/4.1=2 HA LEU 51 - HB3 LYS 58 lone 4 60 - 7 - HA ALA 95 - HG13 ILE 77 lone 3 70 - 4 - 2428/4.1=2 HA GLN 49 - HB3 LYS 58 lone 2 64 - 3 - HB3 TRP 80 - HB3 LYS 58 lone 2 57 - 3 - HA ALA 95 - HB3 LYS 58 lone 1 57 - 2 - HB2 SER 38 - HB3 LYS 58 lone 1 41 - 3 - HB2 SER 38 - HG13 ILE 77 lone 1 52 - 2 - Peak 2035 from cnoeabs.peaks (1.59, 1.59, 29.68 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 66 + HB2 ARG 66 OK 100 100 - 100 HG13 ILE 77 + HG13 ILE 77 OK 71 71 - 100 HB3 LYS 58 - HB3 LYS 58 OK 35 35 - 100 Peak 2036 from cnoeabs.peaks (1.71, 1.59, 29.68 ppm; 3.25 A): 2 out of 21 assignments used, quality = 1.00: * HB3 ARG 66 + HB2 ARG 66 OK 100 100 - 100 - 1.8=100 HG LEU 55 + HB2 ARG 66 OK 61 79 - 77 - ~9708=6, ~9710=6...(50) HB3 LEU 36 - HB2 ARG 66 OK 35 73 - 48 - 1040/3.9=3, 1.8/1029=3...(28) HG12 ILE 23 - HG13 ILE 77 OK 32 77 - 42 - ~8936=7, 8513/2.1=5...(15) HB3 ARG 66 - HB3 LYS 58 OK 29 64 - 46 - 9709/1.8=4, 2045=3...(24) HB3 LYS 88 - HB2 ARG 66 OK 27 85 - 32 - ~3405=3, 2055/2.9=3...(14) HG12 ILE 23 - HB2 ARG 66 OK 23 100 - 23 - 2024/3.0=2, 2055/2.9=2...(9) HB2 GLN 96 - HB2 ARG 66 OK 21 99 - 21 - 10136/2.9=2, ~2653=2...(10) HB VAL 25 - HB2 ARG 66 OK 18 100 - 18 - 8970/3.9=2, 2024/3.0=2...(8) HB3 ARG 66 - HG13 ILE 77 OK 16 78 - 20 - 8513/2.1=2, 2045=2...(9) HB3 LEU 36 - HB3 LYS 58 OK 14 40 - 36 - ~8250=4, 3.1/1061=4...(17) HG LEU 55 - HG13 ILE 77 OK 14 55 - 26 - 8513/2.1=3, ~9976=3...(12) HG LEU 55 - HB3 LYS 58 OK 14 44 - 32 - 1685/1.8=3, ~1668=3...(15) HB3 LYS 88 - HG13 ILE 77 OK 11 60 - 18 - 10073/2.1=3, ~10789=3...(7) HB3 LEU 36 - HG13 ILE 77 OK 11 50 - 22 - 8513/2.1=2, 1.8/1029=2...(10) HB3 LYS 88 - HB3 LYS 58 lone 5 48 - 10 - 8150/1.8=2, ~1767=1 HB VAL 25 - HB3 LYS 58 lone 4 63 - 7 - ~8947=2, 8150/1.8=1 HB VAL 25 - HG13 ILE 77 lone 3 77 - 4 - HB2 GLN 96 - HB3 LYS 58 lone 3 62 - 4 - HG12 ILE 23 - HB3 LYS 58 lone 2 63 - 3 - HB2 GLN 96 - HG13 ILE 77 lone 1 76 - 1 - Peak 2037 from cnoeabs.peaks (1.29, 1.59, 29.68 ppm; 4.29 A): 7 out of 24 assignments used, quality = 1.00: * HG2 ARG 66 + HB2 ARG 66 OK 100 100 - 100 - 2.9=100 HB ILE 61 + HB2 ARG 66 OK 77 94 - 82 - ~9624=13, ~8370=9...(33) HG2 LYS 58 + HB2 ARG 66 OK 64 99 - 65 - 2047/1.8=5, 2083/3.4=5...(29) HB3 LYS 98 + HB2 ARG 66 OK 62 93 - 66 - 10154/3.0=8, ~10152=6...(38) HG2 LYS 58 + HB3 LYS 58 OK 62 62 - 100 - 3.0=100 HB2 LYS 13 + HB2 ARG 66 OK 54 95 - 57 - 255=6, ~265=4...(34) HB ILE 61 + HB3 LYS 58 OK 51 56 - 92 - 1910/1.8=15, ~9547=14...(37) HG2 ARG 66 - HB3 LYS 58 OK 44 64 - 68 - 9711/1.8=10, ~9713=6...(34) HG12 ILE 28 - HB2 ARG 66 OK 39 91 - 43 - 767/4.7=4, 2047/1.8=3...(26) HG3 LYS 88 - HB2 ARG 66 OK 37 77 - 48 - 3438/1.8=5, ~3427=4...(26) HG2 ARG 66 - HG13 ILE 77 OK 22 78 - 28 - ~8509=3, ~8513=3...(15) HG2 LYS 58 - HG13 ILE 77 OK 22 75 - 28 - ~2448=2, ~2457=2...(16) HB2 LYS 13 - HB3 LYS 58 OK 21 57 - 38 - 255/3.6=3, 10293/3.0=3...(18) HG3 LYS 88 - HG13 ILE 77 OK 16 53 - 31 - 10075/2.1=7, ~10789=4...(12) HG12 ILE 28 - HB3 LYS 58 OK 14 53 - 26 - 1764/1.8=3, 1819/3.6=3...(12) QB ALA 93 - HB2 ARG 66 OK 12 91 - 13 - ~2582=3, 6876/4.7=1...(6) HB3 LYS 98 - HG13 ILE 77 poor 9 68 - 13 - ~9978=2, 2711/1.8=2...(4) HB ILE 61 - HG13 ILE 77 poor 8 69 - 12 - ~9976=1, 9619=1...(4) HB2 LYS 13 - HG13 ILE 77 poor 7 70 - 10 - HB3 LYS 98 - HB3 LYS 58 poor 7 55 - 13 - 1764/1.8=1 HG3 LYS 88 - HB3 LYS 58 poor 7 42 - 16 - ~8150=2, 3437/3.6=2...(6) HG12 ILE 28 - HG13 ILE 77 lone 4 65 - 6 - ~9977=1 QB ALA 93 - HB3 LYS 58 lone 2 53 - 4 - QB ALA 93 - HG13 ILE 77 lone 1 65 - 1 - Peak 2038 from cnoeabs.peaks (1.13, 1.59, 29.68 ppm; 4.92 A): 11 out of 33 assignments used, quality = 1.00: * HG3 ARG 66 + HB2 ARG 66 OK 100 100 - 100 - 2.9=100 HB2 LYS 98 + HB2 ARG 66 OK 76 96 - 79 - 10152/3.0=11, 2699/2.9=9...(45) QD1 LEU 36 + HB2 ARG 66 OK 76 94 - 81 - 1064/3.9=10, 8243/3.4=10...(39) HD3 LYS 98 + HB2 ARG 66 OK 69 94 - 74 - ~2739=6, 2749/2.9=6...(41) HG3 LYS 13 + HB2 ARG 66 OK 67 95 - 71 - 3.0/255=6, 2057/2.9=5...(42) HG2 LYS 13 + HB2 ARG 66 OK 67 95 - 71 - 3.0/255=6, 2057/2.9=5...(42) HD3 LYS 52 + HB2 ARG 66 OK 60 84 - 71 - 9432/3.9=7, ~9422=7...(36) HG LEU 51 + HB2 ARG 66 OK 56 91 - 62 - 1467/3.0=8, 11160/1.8=7...(30) HB2 LEU 51 + HB2 ARG 66 OK 53 81 - 66 - 1451/3.0=7, ~2044=6...(36) HG3 ARG 66 + HB3 LYS 58 OK 49 64 - 76 - 9713/1.8=9, ~9711=9...(38) QD1 LEU 36 + HB3 LYS 58 OK 47 56 - 86 - 10873/3.6=21...(28) HD3 LYS 52 - HG13 ILE 77 OK 30 59 - 51 - ~10789=7, ~9977=7...(19) QD1 LEU 36 - HG13 ILE 77 OK 29 69 - 43 - ~8513=4, ~8512=4...(21) HG2 LYS 13 - HB3 LYS 58 OK 29 57 - 52 - 10441/3.6=5, 10442/3.0=5...(28) HG3 LYS 13 - HB3 LYS 58 OK 29 57 - 52 - 10441/3.6=5, 10442/3.0=5...(28) HG3 ARG 66 - HG13 ILE 77 OK 27 78 - 34 - ~8509=4, ~8513=3...(16) HB VAL 14 - HG13 ILE 77 OK 26 76 - 34 - ~2442=5, ~2466=5...(9) HG LEU 51 - HG13 ILE 77 OK 26 65 - 39 - ~2466=4, ~2434=4...(16) HB2 LEU 51 - HG13 ILE 77 OK 23 56 - 41 - ~1463=4, 1453/3.0=4...(19) HB VAL 14 - HB2 ARG 66 OK 21 99 - 22 - 4.0/2041=3, 346/4.7=3...(9) HB2 LYS 98 - HG13 ILE 77 OK 13 72 - 17 - ~9978=2, 2701/1.8=2...(7) HD3 LYS 52 - HB3 LYS 58 OK 11 47 - 24 - 10441/3.6=3, 10442/3.0=3...(6) HG3 LYS 13 - HG13 ILE 77 OK 11 70 - 15 - HG2 LYS 13 - HG13 ILE 77 OK 11 70 - 15 - HB2 LYS 98 - HB3 LYS 58 OK 10 58 - 17 - 10441/3.6=2, 10442/3.0=2...(4) HD3 LYS 98 - HG13 ILE 77 poor 10 69 - 14 - ~2741=1, ~2466=1...(7) HD3 LYS 98 - HB3 LYS 58 poor 8 56 - 14 - ~2739=1 HG LEU 51 - HB3 LYS 58 lone 5 53 - 9 - HB2 LEU 51 - HB3 LYS 58 lone 4 45 - 9 - HB VAL 14 - HB3 LYS 58 lone 3 62 - 5 - QG2 THR 5 - HB2 ARG 66 lone 3 100 - 3 - QG2 THR 5 - HB3 LYS 58 lone 1 64 - 2 - QG2 THR 5 - HG13 ILE 77 lone 1 78 - 1 - Peak 2041 from cnoeabs.peaks (8.54, 1.59, 29.68 ppm; 4.71 A): 2 out of 18 assignments used, quality = 1.00: * H ILE 67 + HB2 ARG 66 OK 100 100 - 100 - 4.7=100 H GLU 56 + HB2 ARG 66 OK 77 100 - 77 - 2051/1.8=13, 2060/2.9=11...(19) H VAL 14 - HB2 ARG 66 OK 45 100 - 45 - 2051/1.8=6, 2060/2.9=6...(13) H ILE 28 - HB2 ARG 66 OK 37 91 - 41 - 2060/2.9=5, 2051/1.8=5...(15) H GLU 56 - HB3 LYS 58 OK 33 64 - 51 - 9577/3.7=16, 6712/3.0=11...(12) H ILE 67 - HB3 LYS 58 OK 22 64 - 35 - 9577/3.7=8, 6876/3.0=5...(11) H ASP 46 - HB2 ARG 66 OK 21 84 - 24 - 6865/3.9=4, 2051/1.8=3...(10) H GLU 56 - HG13 ILE 77 OK 16 78 - 20 - 9512/3.0=2, 4.7/9705=2...(9) H ILE 67 - HG13 ILE 77 OK 14 78 - 18 - 3.6/2034=2, ~8507=2...(4) H SER 9 - HB2 ARG 66 OK 12 71 - 17 - 2051/1.8=2, 2060/2.9=1...(8) H VAL 14 - HG13 ILE 77 OK 10 78 - 13 - 6140/1.8=3, ~343=3, 4.0/2458=2 H VAL 14 - HB3 LYS 58 poor 8 64 - 12 - 9577/3.7=3, 11224/3.0=2 H ILE 28 - HB3 LYS 58 poor 7 53 - 13 - 6361/3.0=3, 9030/3.7=2...(4) H ASP 46 - HG13 ILE 77 lone 4 59 - 7 - 4.6/2033=2 H ASP 46 - HB3 LYS 58 lone 3 47 - 6 - 4.6/6545=1 H SER 9 - HB3 LYS 58 lone 3 39 - 8 - 8699/3.7=2, 6061/3.0=1 H ILE 28 - HG13 ILE 77 lone 3 65 - 4 - H SER 9 - HG13 ILE 77 lone 1 49 - 3 - Peak 2042 from cnoeabs.peaks (3.67, 1.71, 29.68 ppm; 4.20 A): 8 out of 12 assignments used, quality = 0.93: * HA GLU 63 + HB3 ARG 66 OK 58 100 - 58 - 1964=16, 1962/3.9=15...(15) HA LEU 55 + HB3 ARG 66 OK 50 70 - 72 - 3.9/9708=11, 3.9/9709=8...(34) HA GLN 96 + HB3 ARG 66 OK 35 90 - 39 - 3.0/7207=4, 3.0/2653=3...(22) HA LEU 83 + HB3 ARG 66 OK 15 98 - 15 - 3.0/11175=2, 6851/3.9=2...(7) HB3 SER 9 + HB3 ARG 66 OK 13 85 - 16 - 2032/1.8=1, 11163/2.9=1...(8) HB2 SER 9 + HB3 ARG 66 OK 13 82 - 15 - 2032/1.8=1, 11163/2.9=1...(7) HA GLN 50 + HB3 ARG 66 OK 11 85 - 13 - ~6582=2, 6851/3.9=1, 2032/1.8=1 HB3 PHE 79 + HB3 ARG 66 OK 10 100 - 10 - ~2030=2, 6851/3.9=1, 2032/1.8=1 HD2 PRO 35 - HB3 ARG 66 poor 9 90 - 11 - 6851/3.9=2 HB3 SER 38 - HB3 ARG 66 poor 9 82 - 11 - 1.8/2044=2, 6851/3.9=1 HA2 GLY 97 - HB3 ARG 66 lone 9 99 - 9 - 3.0/7233=2, ~10139=1 HB3 SER 34 - HB3 ARG 66 lone 4 91 - 4 - Peak 2043 from cnoeabs.peaks (7.83, 1.71, 29.68 ppm; 3.76 A): 2 out of 4 assignments used, quality = 0.96: * H ARG 66 + HB3 ARG 66 OK 93 100 - 93 - 3.9=87, 2033/1.8=14...(11) HE22 GLN 49 + HB3 ARG 66 OK 33 100 - 33 - 2021/3.0=8, 2033/1.8=5...(9) H THR 37 - HB3 ARG 66 OK 30 98 - 31 - 2033/1.8=5, 2021/3.0=4...(9) H ALA 47 - HB3 ARG 66 poor 9 84 - 11 - 2021/3.0=2, 2052/2.9=1...(6) Peak 2044 from cnoeabs.peaks (3.46, 1.71, 29.68 ppm; 3.93 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HB3 ARG 66 OK 100 100 - 100 - 3.0=100 HA LEU 51 + HB3 ARG 66 OK 46 98 - 47 - 2034/1.8=5, 2053/2.9=5...(18) HA GLN 49 - HB3 ARG 66 OK 28 100 - 28 - 6858/3.9=5, 2034/1.8=3...(10) HA ALA 95 - HB3 ARG 66 OK 18 95 - 19 - 8523/2.9=4, 10123/2.9=3...(5) HB3 TRP 80 - HB3 ARG 66 OK 10 96 - 11 - 2034/1.8=1, ~2532=1...(5) HB2 SER 38 - HB3 ARG 66 lone 8 75 - 10 - 1.8/2042=1 Peak 2045 from cnoeabs.peaks (1.59, 1.71, 29.68 ppm; 3.08 A): 2 out of 19 assignments used, quality = 1.00: * HB2 ARG 66 + HB3 ARG 66 OK 100 100 - 100 - 1.8=100 HB2 LEU 55 + HB3 ARG 66 OK 69 96 - 71 - 3.1/9708=6, 3.1/9709=5...(53) HG LEU 36 - HB3 ARG 66 OK 39 88 - 44 - 2.1/1052=3, 2.1/1060=2...(26) HB2 LEU 70 - HB3 ARG 66 OK 38 95 - 40 - 3.1/9708=5, 3.1/10485=4...(23) HB3 LYS 13 - HB3 ARG 66 OK 32 99 - 32 - 265/2.9=4, ~255=2...(16) HG13 ILE 67 - HB3 ARG 66 OK 29 99 - 29 - 5.1/6875=3, ~11166=2...(15) HB3 LYS 58 - HB3 ARG 66 OK 27 65 - 41 - 1.8/9709=4, 2036=3...(20) HD2 LYS 58 - HB3 ARG 66 OK 23 73 - 32 - 3.6/9709=3, 3.0/2047=2...(10) QB ALA 62 - HB3 ARG 66 OK 19 98 - 19 - 9646/3.9=8, 10459/9689=1...(4) HB ILE 28 - HB3 ARG 66 OK 18 75 - 24 - 755/2.9=2, 2.1/623=2...(5) HG13 ILE 77 - HB3 ARG 66 OK 17 96 - 18 - 2.1/8513=2, ~2457=1...(8) HG2 ARG 44 - HB3 ARG 66 lone 6 96 - 6 - HG3 ARG 44 - HB3 ARG 66 lone 6 94 - 6 - HB3 LEU 83 - HB3 ARG 66 lone 5 73 - 7 - 3.0/2042=1 HD2 LYS 31 - HB3 ARG 66 lone 5 68 - 7 - HD3 LYS 31 - HB3 ARG 66 lone 5 68 - 7 - HB2 ARG 44 - HB3 ARG 66 lone 4 73 - 5 - HB2 GLN 50 - HB3 ARG 66 lone 4 65 - 6 - HB3 LEU 109 - HB3 ARG 66 lone 2 70 - 3 - Peak 2046 from cnoeabs.peaks (1.71, 1.71, 29.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 66 + HB3 ARG 66 OK 100 100 - 100 Peak 2047 from cnoeabs.peaks (1.29, 1.71, 29.68 ppm; 4.51 A): 6 out of 8 assignments used, quality = 1.00: * HG2 ARG 66 + HB3 ARG 66 OK 100 100 - 100 - 2.9=100 HB ILE 61 + HB3 ARG 66 OK 78 94 - 83 - 2.1/8370=14, ~9624=14...(34) HG2 LYS 58 + HB3 ARG 66 OK 70 99 - 71 - 3.0/9709=7, 2083/3.4=5...(41) HB3 LYS 98 + HB3 ARG 66 OK 66 93 - 71 - 10154/3.0=8, ~10152=7...(39) HB2 LYS 13 + HB3 ARG 66 OK 54 95 - 57 - 255/1.8=6, ~265=5...(31) HG3 LYS 88 + HB3 ARG 66 OK 45 77 - 59 - 3.0/3405=4, 3438=4...(32) HG12 ILE 28 - HB3 ARG 66 OK 41 91 - 45 - 767/4.7=4, 2025/3.0=3...(23) QB ALA 93 - HB3 ARG 66 OK 15 91 - 16 - 2.1/2582=4, 6876/4.7=1...(5) Peak 2048 from cnoeabs.peaks (1.13, 1.71, 29.68 ppm; 4.57 A): 9 out of 11 assignments used, quality = 1.00: * HG3 ARG 66 + HB3 ARG 66 OK 100 100 - 100 - 2.9=100 QD1 LEU 36 + HB3 ARG 66 OK 72 94 - 77 - 1064/3.9=9, 8243/3.4=9...(43) HB2 LYS 98 + HB3 ARG 66 OK 72 96 - 74 - 10152/3.0=10, 2699/2.9=9...(47) HD3 LYS 98 + HB3 ARG 66 OK 65 94 - 69 - ~2739=6, 2749/2.9=5...(39) HG3 LYS 13 + HB3 ARG 66 OK 60 95 - 64 - 2057/2.9=4, ~255=4...(40) HG2 LYS 13 + HB3 ARG 66 OK 60 95 - 64 - 2057/2.9=4, ~255=4...(40) HD3 LYS 52 + HB3 ARG 66 OK 56 84 - 67 - 9432/3.9=6, ~9422=6...(36) HG LEU 51 + HB3 ARG 66 OK 53 91 - 59 - 1467/3.0=7, 11160=6...(27) HB2 LEU 51 + HB3 ARG 66 OK 50 81 - 62 - 3.0/2044=8, 1451/3.0=6...(31) HB VAL 14 - HB3 ARG 66 OK 20 99 - 20 - 4.0/2051=4, 346/4.7=3...(4) QG2 THR 5 - HB3 ARG 66 lone 2 100 - 2 - Peak 2050 from cnoeabs.peaks (2.90, 1.71, 29.68 ppm; 5.26 A): 3 out of 10 assignments used, quality = 1.00: * HD3 ARG 66 + HB3 ARG 66 OK 100 100 - 100 - 3.4=100 HE3 LYS 88 + HB3 ARG 66 OK 50 91 - 55 - 2059/2.9=7, 2068/2.9=6...(20) HE2 LYS 88 + HB3 ARG 66 OK 46 85 - 55 - 2059/2.9=7, 2068/2.9=6...(20) HE3 LYS 31 - HB3 ARG 66 OK 11 65 - 17 - 2059/2.9=2, 2068/2.9=1...(5) HE2 LYS 31 - HB3 ARG 66 OK 11 65 - 17 - 2059/2.9=2, 2068/2.9=1...(5) HB2 PHE 104 - HB3 ARG 66 OK 10 81 - 12 - 2059/2.9=2, ~11229=1...(5) HB3 ASN 78 - HB3 ARG 66 lone 10 100 - 9 - 2059/2.9=1, 2068/2.9=1 HB3 PHE 104 - HB3 ARG 66 poor 10 77 - 12 - 2059/2.9=1, ~11229=1...(6) HB2 ASN 85 - HB3 ARG 66 lone 5 100 - 5 - HB3 ASP 82 - HB3 ARG 66 lone 3 68 - 4 - Peak 2051 from cnoeabs.peaks (8.54, 1.71, 29.68 ppm; 4.08 A): 2 out of 6 assignments used, quality = 0.95: * H ILE 67 + HB3 ARG 66 OK 84 100 - 84 - 4.7=68, 4.6/2043=12...(17) H GLU 56 + HB3 ARG 66 OK 70 100 - 70 - 6719=9, 2060/2.9=8...(22) H VAL 14 - HB3 ARG 66 OK 33 100 - 33 - 2060/2.9=5, 6865/3.9=4...(11) H ILE 28 - HB3 ARG 66 OK 27 91 - 30 - 2060/2.9=4, 2029/3.0=3...(12) H ASP 46 - HB3 ARG 66 OK 15 84 - 18 - 6865/3.9=3, 6875=3...(9) H SER 9 - HB3 ARG 66 poor 9 71 - 12 - 4.0/2042=1, 4.0/2042=1 Peak 2052 from cnoeabs.peaks (7.83, 1.29, 28.16 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.95: * H ARG 66 + HG2 ARG 66 OK 95 100 - 95 - 4.6=89, 2043/2.9=22...(12) HE22 GLN 49 - HG2 ARG 66 OK 34 100 - 34 - 2021/3.8=9, 2043/2.9=8...(6) H THR 37 - HG2 ARG 66 OK 31 98 - 32 - 2043/2.9=7, 2061/1.8=6...(5) H ALA 47 - HG2 ARG 66 OK 10 84 - 12 - 2043/2.9=2, 2021/3.8=2...(5) Peak 2053 from cnoeabs.peaks (3.46, 1.29, 28.16 ppm; 4.36 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HG2 ARG 66 OK 100 100 - 100 - 3.8=100 HA LEU 51 - HG2 ARG 66 OK 40 98 - 41 - 2044/2.9=8, 2062/1.8=6...(15) HA GLN 49 - HG2 ARG 66 OK 24 100 - 24 - 6858/4.6=5, 2044/2.9=5...(6) HA ALA 95 - HG2 ARG 66 OK 22 95 - 23 - 8523=6, 10123/1.8=5...(6) HB3 TRP 80 - HG2 ARG 66 lone 9 96 - 9 - 2044/2.9=2, 2062/1.8=1...(5) HB2 SER 38 - HG2 ARG 66 lone 7 75 - 9 - 2044/2.9=1 Peak 2054 from cnoeabs.peaks (1.59, 1.29, 28.16 ppm; 3.13 A): 2 out of 19 assignments used, quality = 1.00: * HB2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 - 2.9=100 HB2 LEU 55 + HG2 ARG 66 OK 69 96 - 72 - 3.1/9710=10, 1.8/11165=7...(41) HG LEU 36 - HG2 ARG 66 OK 39 88 - 45 - 2.1/11165=5, 2.1/2057=4...(25) HB3 LYS 13 - HG2 ARG 66 OK 39 99 - 40 - 265=7, 267/1.8=3...(21) HB2 LEU 70 - HG2 ARG 66 OK 35 95 - 37 - 3.1/9710=7, ~9712=4...(16) HB3 LYS 58 - HG2 ARG 66 OK 29 65 - 45 - 1.8/9711=5, ~9713=3...(25) HG13 ILE 67 - HG2 ARG 66 OK 29 99 - 29 - 2.1/11166=7, ~8428=3...(12) HD2 LYS 58 - HG2 ARG 66 OK 28 73 - 39 - 1.8/1819=4, 3.6/9711=4...(19) HB ILE 28 - HG2 ARG 66 OK 20 75 - 27 - 755=3, 2.1/11165=3...(10) QB ALA 62 - HG2 ARG 66 OK 18 98 - 18 - 9646/4.6=7, 2.9/6809=2...(5) HG13 ILE 77 - HG2 ARG 66 OK 14 96 - 15 - ~8509=2, ~8513=1, ~2457=1 HD3 LYS 31 - HG2 ARG 66 lone 6 68 - 8 - HD2 LYS 31 - HG2 ARG 66 lone 6 68 - 8 - HG2 ARG 44 - HG2 ARG 66 lone 6 96 - 6 - HG3 ARG 44 - HG2 ARG 66 lone 5 94 - 6 - HB3 LEU 83 - HG2 ARG 66 lone 4 73 - 5 - HB2 ARG 44 - HG2 ARG 66 lone 4 73 - 5 - HB2 GLN 50 - HG2 ARG 66 lone 4 65 - 6 - HB3 LEU 109 - HG2 ARG 66 lone 2 70 - 3 - Peak 2055 from cnoeabs.peaks (1.71, 1.29, 28.16 ppm; 4.01 A): 4 out of 7 assignments used, quality = 1.00: * HB3 ARG 66 + HG2 ARG 66 OK 100 100 - 100 - 2.9=100 HG LEU 55 + HG2 ARG 66 OK 71 79 - 90 - 2.1/9710=20, 2.1/9711=13...(46) HB3 LEU 36 + HG2 ARG 66 OK 47 73 - 64 - 3.1/11165=6, 1040/4.6=4...(38) HB3 LYS 88 + HG2 ARG 66 OK 46 85 - 54 - 1.8/3407=5, 2064/1.8=4...(33) HB2 GLN 96 - HG2 ARG 66 OK 34 99 - 34 - 10136=4, 4.0/10135=3...(17) HG12 ILE 23 - HG2 ARG 66 OK 31 100 - 31 - 2064/1.8=3, 2082/2.8=2...(14) HB VAL 25 - HG2 ARG 66 OK 27 100 - 27 - 8970/4.6=3, 2064/1.8=2...(12) Peak 2056 from cnoeabs.peaks (1.29, 1.29, 28.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 Peak 2057 from cnoeabs.peaks (1.13, 1.29, 28.16 ppm; 3.04 A): 2 out of 11 assignments used, quality = 1.00: * HG3 ARG 66 + HG2 ARG 66 OK 100 100 - 100 - 1.8=100 HB2 LYS 98 + HG2 ARG 66 OK 49 96 - 51 - 2699=9, 10152/3.8=4...(26) QD1 LEU 36 - HG2 ARG 66 OK 44 94 - 47 - 8243/2.8=5, 2.1/11165=4...(22) HD3 LYS 98 - HG2 ARG 66 OK 40 94 - 42 - 2749=5, 1.8/2739=4...(16) HG3 LYS 13 - HG2 ARG 66 OK 36 95 - 38 - 3.0/265=4, 276=3...(18) HG2 LYS 13 - HG2 ARG 66 OK 36 95 - 38 - 3.0/265=4, 287=3...(18) HD3 LYS 52 - HG2 ARG 66 OK 27 84 - 33 - 3.0/2058=2, 2.9/11165=2...(15) HB2 LEU 51 - HG2 ARG 66 OK 20 81 - 25 - 3.0/2053=3, 1451/3.8=2...(10) HG LEU 51 - HG2 ARG 66 OK 20 91 - 22 - 1467/3.8=3, 4.3/2053=2...(4) HB VAL 14 - HG2 ARG 66 lone 9 99 - 9 - 4.0/2060=2 QG2 THR 5 - HG2 ARG 66 lone 1 100 - 1 - Peak 2058 from cnoeabs.peaks (2.79, 1.29, 28.16 ppm; 4.29 A): 1 out of 8 assignments used, quality = 1.00: * HD2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 - 2.8=100 HE3 LYS 52 - HG2 ARG 66 OK 34 99 - 35 - 2067/1.8=5, 2085/2.8=5...(14) HB2 TRP 48 - HG2 ARG 66 OK 17 99 - 18 - 2085/2.8=3, 2067/1.8=3...(8) HG2 GLN 81 - HG2 ARG 66 OK 16 96 - 17 - ~9723=3, 2085/2.8=3...(8) HB2 PHE 10 - HG2 ARG 66 OK 16 85 - 18 - 2067/1.8=2, 3.0/8713=2...(8) HB2 ASN 108 - HG2 ARG 66 lone 10 95 - 10 - 2085/2.8=2, 2067/1.8=1 HB3 ASN 108 - HG2 ARG 66 lone 7 70 - 9 - 2085/2.8=1, ~2085=1, ~2067=1 HE3 LYS 84 - HG2 ARG 66 lone 6 100 - 6 - Peak 2059 from cnoeabs.peaks (2.90, 1.29, 28.16 ppm; 4.13 A): 1 out of 10 assignments used, quality = 1.00: * HD3 ARG 66 + HG2 ARG 66 OK 100 100 - 100 - 2.8=100 HE3 LYS 88 - HG2 ARG 66 OK 36 91 - 40 - 2068/1.8=5, 2077/2.8=5...(16) HE2 LYS 88 - HG2 ARG 66 OK 34 85 - 40 - 2068/1.8=5, 2077/2.8=4...(16) HE3 LYS 31 - HG2 ARG 66 poor 8 65 - 12 - 2068/1.8=1, 2077/2.8=1 HE2 LYS 31 - HG2 ARG 66 poor 8 65 - 12 - 2068/1.8=1, 2077/2.8=1 HB2 PHE 104 - HG2 ARG 66 lone 7 81 - 9 - 2068/1.8=1, ~11229=1 HB3 PHE 104 - HG2 ARG 66 lone 7 77 - 9 - 2068/1.8=1, ~11229=1 HB3 ASN 78 - HG2 ARG 66 lone 6 100 - 6 - 2068/1.8=1 HB2 ASN 85 - HG2 ARG 66 lone 3 100 - 3 - HB3 ASP 82 - HG2 ARG 66 lone 1 68 - 2 - Peak 2060 from cnoeabs.peaks (8.54, 1.29, 28.16 ppm; 4.42 A): 4 out of 6 assignments used, quality = 0.97: H GLU 56 + HG2 ARG 66 OK 75 100 - 75 - 4.7/9710=13, 2051/2.9=10...(20) * H ILE 67 + HG2 ARG 66 OK 63 100 - 63 - 6875/2.9=13, 4.6/2052=12...(16) H VAL 14 + HG2 ARG 66 OK 42 100 - 42 - 2051/2.9=5, 4.6/265=4...(13) H ILE 28 + HG2 ARG 66 OK 37 91 - 41 - 6361=5, 2051/2.9=4...(15) H ASP 46 - HG2 ARG 66 OK 18 84 - 21 - 6865/4.6=3, 6876=3...(9) H SER 9 - HG2 ARG 66 poor 10 71 - 14 - 2051/2.9=1, 2078/2.8=1 Peak 2061 from cnoeabs.peaks (7.83, 1.13, 28.16 ppm; 4.75 A): 1 out of 8 assignments used, quality = 1.00: * H ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 4.6=100 H THR 37 - HG3 ARG 66 OK 44 98 - 45 - 2052/1.8=8, 2043/2.9=8...(9) HE22 GLN 49 - HG3 ARG 66 OK 35 100 - 36 - 2021/3.8=10, 2052/1.8=9...(5) H ARG 66 - HD3 LYS 98 OK 29 55 - 52 - 9704/1.8=5, 6856/3.0=5...(18) HE22 GLN 49 - HD3 LYS 98 OK 14 55 - 25 - 6578/3.0=4, 6578/3.0=4...(10) H ALA 47 - HG3 ARG 66 OK 12 84 - 14 - 2052/1.8=3, 2043/2.9=2...(5) H THR 37 - HD3 LYS 98 poor 6 51 - 12 - 9195/1.8=2, 6453/3.5=1...(4) H ALA 47 - HD3 LYS 98 lone 2 40 - 5 - Peak 2062 from cnoeabs.peaks (3.46, 1.13, 28.16 ppm; 4.00 A): 1 out of 12 assignments used, quality = 1.00: * HA ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 3.8=100 HA LEU 51 - HG3 ARG 66 OK 38 98 - 39 - 2044/2.9=7, 2053/1.8=6...(11) HA LEU 51 - HD3 LYS 98 OK 33 52 - 65 - 10152/3.5=9, 10154/3.5=8...(25) HA ARG 66 - HD3 LYS 98 OK 26 55 - 47 - 10152/3.5=7, 8419/1.8=7...(19) HA GLN 49 - HG3 ARG 66 OK 23 100 - 23 - 2044/2.9=4, 6858/4.6=4...(7) HA ALA 95 - HG3 ARG 66 OK 18 95 - 19 - 8523/1.8=5, 10123=5...(5) HA GLN 49 - HD3 LYS 98 OK 13 55 - 23 - 10152/3.5=3, 10154/3.5=3...(11) HA ALA 95 - HD3 LYS 98 OK 10 48 - 22 - 8523/3.5=7, 10123=5...(4) HB3 TRP 80 - HG3 ARG 66 lone 9 96 - 10 - 2044/2.9=2, 2053/1.8=2...(4) HB2 SER 38 - HG3 ARG 66 lone 6 75 - 8 - 2044/2.9=1, 2053/1.8=1 HB3 TRP 80 - HD3 LYS 98 lone 4 49 - 7 - 10152/3.5=1, 10154/3.5=1 HB2 SER 38 - HD3 LYS 98 lone 2 35 - 4 - Peak 2063 from cnoeabs.peaks (1.59, 1.13, 28.16 ppm; 3.66 A): 4 out of 38 assignments used, quality = 1.00: * HB2 ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 2.9=100 HB2 LEU 55 + HG3 ARG 66 OK 80 96 - 83 - 3.1/9712=13, 3.1/9713=8...(52) HG LEU 36 + HG3 ARG 66 OK 51 88 - 58 - 2.1/1055=6, ~8243=4...(31) HB2 LEU 70 + HG3 ARG 66 OK 48 95 - 50 - 3.1/9712=9, ~9710=6...(21) HB3 LYS 13 - HG3 ARG 66 OK 42 99 - 43 - 265/1.8=7, 267=4...(21) HG13 ILE 67 - HG3 ARG 66 OK 37 99 - 38 - 2.1/8428=7, ~11166=6...(15) HB3 LYS 58 - HG3 ARG 66 OK 36 65 - 55 - 1.8/9713=7, ~9711=5...(26) HD2 LYS 58 - HG3 ARG 66 OK 34 73 - 46 - 1.8/10441=5, 3.6/9713=4...(19) HB2 ARG 66 - HD3 LYS 98 OK 28 55 - 50 - 2.9/2057=4, ~2739=3...(26) HB ILE 28 - HG3 ARG 66 OK 25 75 - 33 - 755/1.8=3, ~11165=2...(17) HB3 LYS 13 - HD3 LYS 98 OK 24 52 - 47 - 265/3.5=5, ~2739=5...(18) QB ALA 62 - HG3 ARG 66 OK 23 98 - 24 - 9646/4.6=10, 8393/8369=2...(6) HG13 ILE 77 - HG3 ARG 66 OK 20 96 - 20 - ~8509=2, ~8513=2...(10) HG2 ARG 44 - HG3 ARG 66 lone 8 96 - 8 - HG3 ARG 44 - HG3 ARG 66 lone 8 94 - 8 - HD2 LYS 31 - HG3 ARG 66 poor 8 68 - 11 - HD3 LYS 31 - HG3 ARG 66 poor 8 68 - 11 - HB3 LEU 83 - HG3 ARG 66 lone 6 73 - 8 - HB2 LEU 55 - HD3 LYS 98 poor 6 50 - 12 - 3.1/9712=1, 3.1/9713=1 HB2 GLN 50 - HG3 ARG 66 lone 6 65 - 9 - 4.6/6628=1 HB2 ARG 44 - HG3 ARG 66 lone 5 73 - 7 - HG13 ILE 67 - HD3 LYS 98 lone 5 53 - 9 - 2.1/8428=2 HB2 LEU 70 - HD3 LYS 98 lone 5 48 - 9 - 3.1/8469=2, 3.1/9712=1 HG13 ILE 77 - HD3 LYS 98 lone 4 49 - 8 - QB ALA 62 - HD3 LYS 98 lone 4 51 - 7 - 9652/3.0=2, 9652/3.0=2 HD2 LYS 58 - HD3 LYS 98 lone 3 34 - 9 - HG LEU 36 - HD3 LYS 98 lone 3 43 - 7 - HB3 LEU 109 - HG3 ARG 66 lone 3 70 - 4 - HB3 LYS 58 - HD3 LYS 98 lone 2 29 - 8 - HB2 GLN 50 - HD3 LYS 98 lone 1 29 - 5 - 4.6/6626=2 HB ILE 28 - HD3 LYS 98 lone 1 35 - 3 - HB3 LEU 109 - HD3 LYS 98 lone 1 32 - 3 - HB3 LEU 83 - HD3 LYS 98 lone 1 34 - 2 - HD3 LYS 31 - HD3 LYS 98 lone 1 30 - 2 - HD2 LYS 31 - HD3 LYS 98 lone 1 30 - 2 - HG2 ARG 44 - HD3 LYS 98 lone 0 49 - 1 - HG3 ARG 44 - HD3 LYS 98 lone 0 47 - 1 - HB2 ARG 44 - HD3 LYS 98 lone 0 34 - 1 - Peak 2064 from cnoeabs.peaks (1.71, 1.13, 28.16 ppm; 4.00 A): 3 out of 14 assignments used, quality = 1.00: * HB3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 2.9=100 HG LEU 55 + HG3 ARG 66 OK 71 79 - 90 - 2.1/9712=18, ~9710=13...(47) HB3 LEU 36 + HG3 ARG 66 OK 47 73 - 64 - 1.8/1031=5, 3.1/1055=5...(37) HB3 LYS 88 - HG3 ARG 66 OK 41 85 - 48 - 2055/1.8=5, ~3407=4...(27) HB3 ARG 66 - HD3 LYS 98 OK 33 55 - 59 - ~2739=4, 2.9/2057=4...(39) HG12 ILE 23 - HG3 ARG 66 OK 32 100 - 32 - 2055/1.8=3, 2082/2.8=2...(15) HB2 GLN 96 - HG3 ARG 66 OK 29 99 - 30 - 10136/1.8=5, 2082/2.8=3...(14) HB VAL 25 - HG3 ARG 66 OK 27 100 - 27 - 8970/4.6=3, 2055/1.8=3...(11) HB VAL 25 - HD3 LYS 98 OK 11 54 - 20 - ~8948=2, 8943/3.0=2...(9) HG12 ILE 23 - HD3 LYS 98 poor 7 54 - 12 - 8932/3.0=1, ~8142=1, 8902/6.3=1 HG LEU 55 - HD3 LYS 98 poor 6 37 - 17 - 2.1/9712=2, 2.1/9713=2, 11161=1 HB3 LYS 88 - HD3 LYS 98 poor 4 41 - 10 - ~2739=1, 3418/3.5=1 HB3 LEU 36 - HD3 LYS 98 lone 3 34 - 9 - HB2 GLN 96 - HD3 LYS 98 lone 2 53 - 5 - 10136/3.5=1 Peak 2065 from cnoeabs.peaks (1.29, 1.13, 28.16 ppm; 3.05 A): 2 out of 16 assignments used, quality = 1.00: * HG2 ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 1.8=100 HB ILE 61 + HG3 ARG 66 OK 47 94 - 50 - 2.1/8369=6, 3.2/8376=4...(23) HG2 LYS 58 - HG3 ARG 66 OK 41 99 - 42 - 3.0/9713=4, 1.8/10442=3...(20) HB3 LYS 98 - HG3 ARG 66 OK 37 93 - 40 - ~2699=4, 2713=4...(21) HB3 LYS 98 - HD3 LYS 98 OK 35 47 - 75 - 3.5=66, ~2738=4...(8) HB2 LYS 13 - HG3 ARG 66 OK 30 95 - 32 - ~265=3, 255/2.9=3, 257=3...(14) HG2 ARG 66 - HD3 LYS 98 OK 23 55 - 41 - 2057=5, 2739/1.8=4...(16) HG3 LYS 88 - HG3 ARG 66 OK 22 77 - 29 - 3438/2.9=2, ~3429=2...(13) HG12 ILE 28 - HG3 ARG 66 OK 20 91 - 22 - ~779=2, 2083/2.8=1...(10) HB2 LYS 13 - HD3 LYS 98 OK 16 48 - 33 - 2739/1.8=4, 2699/3.5=3...(12) QB ALA 93 - HG3 ARG 66 lone 5 91 - 6 - HB ILE 61 - HD3 LYS 98 lone 5 47 - 10 - 2.1/8369=2, ~8372=1 HG2 LYS 58 - HD3 LYS 98 lone 4 53 - 8 - HG3 LYS 88 - HD3 LYS 98 lone 2 36 - 7 - QB ALA 93 - HD3 LYS 98 lone 2 45 - 4 - HG12 ILE 28 - HD3 LYS 98 lone 1 45 - 2 - Peak 2066 from cnoeabs.peaks (1.13, 1.13, 28.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 HD3 LYS 98 + HD3 LYS 98 OK 47 47 - 100 Peak 2067 from cnoeabs.peaks (2.79, 1.13, 28.16 ppm; 4.31 A): 1 out of 16 assignments used, quality = 1.00: * HD2 ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 2.8=100 HE3 LYS 52 - HG3 ARG 66 OK 41 99 - 42 - 2058/1.8=6, 2085/2.8=5...(19) HD2 ARG 66 - HD3 LYS 98 OK 33 55 - 59 - 2075=5, ~2739=5...(33) HB2 TRP 48 - HG3 ARG 66 OK 21 99 - 21 - 2058/1.8=3, 3.0/9316=3...(9) HB2 PHE 10 - HG3 ARG 66 OK 17 85 - 20 - 2058/1.8=3, 2085/2.8=2...(8) HG2 GLN 81 - HG3 ARG 66 OK 17 96 - 18 - 2058/1.8=3, ~9723=3...(8) HE3 LYS 52 - HD3 LYS 98 OK 13 53 - 25 - ~1563=2, 1585/3.0=2...(13) HB2 PHE 10 - HD3 LYS 98 OK 12 41 - 30 - ~10728=3, ~10827=3...(15) HB2 ASN 108 - HG3 ARG 66 OK 11 95 - 11 - 2058/1.8=2, 2085/2.8=2 HB3 ASN 108 - HG3 ARG 66 poor 7 70 - 10 - ~2058=1, 2058/1.8=1...(4) HE3 LYS 84 - HG3 ARG 66 lone 7 100 - 7 - 2058/1.8=1 HB2 TRP 48 - HD3 LYS 98 lone 4 52 - 7 - 3.0/9316=2, ~9317=1, ~9320=1 HE3 LYS 84 - HD3 LYS 98 lone 3 55 - 6 - HG2 GLN 81 - HD3 LYS 98 lone 2 49 - 3 - HB2 ASN 108 - HD3 LYS 98 lone 1 48 - 2 - HB3 ASN 108 - HD3 LYS 98 lone 1 32 - 2 - Peak 2068 from cnoeabs.peaks (2.90, 1.13, 28.16 ppm; 4.06 A): 1 out of 20 assignments used, quality = 1.00: * HD3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 - 2.8=100 HE3 LYS 88 - HG3 ARG 66 OK 34 91 - 38 - 2059/1.8=6, 2077/2.8=5...(15) HE2 LYS 88 - HG3 ARG 66 OK 32 85 - 37 - 2059/1.8=6, ~2059=4...(15) HD3 ARG 66 - HD3 LYS 98 OK 30 55 - 54 - 2084=5, ~2739=4...(30) HE3 LYS 31 - HG3 ARG 66 poor 8 65 - 12 - 2059/1.8=1, 2077/2.8=1 HE2 LYS 31 - HG3 ARG 66 poor 8 65 - 12 - 2059/1.8=1, 2077/2.8=1 HB2 PHE 104 - HG3 ARG 66 lone 8 81 - 9 - 3.0/11229=1, 2059/1.8=1 HB3 PHE 104 - HG3 ARG 66 lone 7 77 - 9 - 3.0/11229=1, 2059/1.8=1 HB3 ASN 78 - HG3 ARG 66 lone 6 100 - 6 - 2059/1.8=1 HB2 ASN 85 - HG3 ARG 66 lone 3 100 - 3 - HB2 PHE 104 - HD3 LYS 98 lone 2 38 - 6 - 3.0/11229=1, 4.4/10873=1 HB3 PHE 104 - HD3 LYS 98 lone 2 36 - 6 - 3.0/11229=1, 4.4/10873=1 HB3 ASP 82 - HG3 ARG 66 lone 2 68 - 2 - HE3 LYS 88 - HD3 LYS 98 lone 1 45 - 3 - HE2 LYS 88 - HD3 LYS 98 lone 1 41 - 3 - HB3 ASN 78 - HD3 LYS 98 lone 1 55 - 2 - HE2 LYS 31 - HD3 LYS 98 lone 1 29 - 2 - HE3 LYS 31 - HD3 LYS 98 lone 1 29 - 2 - HB2 ASN 85 - HD3 LYS 98 lone 0 55 - 1 - HB3 ASP 82 - HD3 LYS 98 lone 0 30 - 1 - Peak 2069 from cnoeabs.peaks (8.54, 1.13, 28.16 ppm; 5.12 A): 3 out of 12 assignments used, quality = 0.97: H GLU 56 + HG3 ARG 66 OK 83 100 - 83 - 4.7/9712=15, 2060/1.8=14...(20) * H ILE 67 + HG3 ARG 66 OK 70 100 - 70 - 6875/2.9=15, 6865/4.6=14...(17) H VAL 14 + HG3 ARG 66 OK 50 100 - 50 - 2060/1.8=8, 2051/2.9=6...(15) H ILE 28 - HG3 ARG 66 OK 40 91 - 44 - 2060/1.8=7, 2051/2.9=5...(14) H VAL 14 - HD3 LYS 98 OK 29 55 - 54 - ~10851=10, 6140/3.0=7...(17) H ASP 46 - HG3 ARG 66 OK 21 84 - 24 - 2060/1.8=3, 6865/4.6=3...(9) H ILE 67 - HD3 LYS 98 OK 15 55 - 27 - 3.6/2062=4, 4.6/2061=3...(9) H SER 9 - HG3 ARG 66 OK 12 71 - 17 - 2060/1.8=2, 2051/2.9=2...(9) H GLU 56 - HD3 LYS 98 poor 6 55 - 11 - 4.7/9712=2, 4.7/9713=1 H ILE 28 - HD3 LYS 98 poor 5 45 - 10 - H ASP 46 - HD3 LYS 98 lone 2 40 - 6 - H SER 9 - HD3 LYS 98 lone 2 33 - 5 - Peak 2072 from cnoeabs.peaks (1.59, 2.79, 42.68 ppm; 4.16 A): 5 out of 19 assignments used, quality = 1.00: * HB2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 - 3.4=100 HB2 LEU 55 + HD2 ARG 66 OK 86 96 - 89 - 3.1/9715=14, ~9718=9...(57) HG LEU 36 + HD2 ARG 66 OK 55 88 - 63 - ~8243=7, 2.1/9714=5...(34) HB2 LEU 70 + HD2 ARG 66 OK 53 95 - 56 - 3.1/9715=11, ~9718=7...(21) HB3 LYS 13 + HD2 ARG 66 OK 48 99 - 49 - 265/2.8=6, 1.8/2074=4...(23) HG13 ILE 67 - HD2 ARG 66 OK 44 99 - 45 - 4.0/9726=5, ~11166=5...(19) HB3 LYS 58 - HD2 ARG 66 OK 37 65 - 57 - 1.8/9716=7, ~9719=6...(28) HD2 LYS 58 - HD2 ARG 66 OK 35 73 - 48 - 3.6/9716=5, 3.0/2074=5...(23) HB ILE 28 - HD2 ARG 66 OK 29 75 - 38 - 2.1/9714=3, 755/2.8=3...(19) HG13 ILE 77 - HD2 ARG 66 OK 24 96 - 25 - 2.1/8509=6, ~8513=2...(12) QB ALA 62 - HD2 ARG 66 OK 23 98 - 23 - 9646/5.8=9, 8393/9623=2...(9) HG2 ARG 44 - HD2 ARG 66 OK 10 96 - 10 - 2.9/9724=1 HG3 ARG 44 - HD2 ARG 66 poor 10 94 - 10 - 2.9/9724=1 HD2 LYS 31 - HD2 ARG 66 poor 9 68 - 13 - 3.0/2077=1, 3.0/2077=1 HD3 LYS 31 - HD2 ARG 66 poor 9 68 - 13 - 3.0/2077=1, 3.0/2077=1 HB3 LEU 83 - HD2 ARG 66 poor 7 73 - 10 - 11175/3.4=1, 3.0/11162=1 HB2 ARG 44 - HD2 ARG 66 lone 7 73 - 10 - 1.8/9724=1 HB2 GLN 50 - HD2 ARG 66 lone 6 65 - 10 - 3.0/9723=1 HB3 LEU 109 - HD2 ARG 66 lone 3 70 - 4 - Peak 2073 from cnoeabs.peaks (1.71, 2.79, 42.68 ppm; 4.76 A): 4 out of 7 assignments used, quality = 1.00: * HB3 ARG 66 + HD2 ARG 66 OK 100 100 - 100 - 3.4=100 HG LEU 55 + HD2 ARG 66 OK 75 79 - 95 - 2.1/9715=21, ~9718=15...(50) HB3 LEU 36 + HD2 ARG 66 OK 53 73 - 72 - ~8243=7, 2082/1.8=6...(40) HB3 LYS 88 + HD2 ARG 66 OK 52 85 - 61 - 2082/1.8=5, 2055/2.8=5...(28) HB2 GLN 96 - HD2 ARG 66 OK 39 99 - 39 - 10136/2.8=6, 1.8/9724=5...(16) HG12 ILE 23 - HD2 ARG 66 OK 38 100 - 38 - 2082/1.8=4, 2.1/9714=4...(17) HB VAL 25 - HD2 ARG 66 OK 32 100 - 32 - 2.1/8154=4, 2082/1.8=4...(12) Peak 2074 from cnoeabs.peaks (1.29, 2.79, 42.68 ppm; 4.04 A): 4 out of 8 assignments used, quality = 1.00: * HG2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 - 2.8=100 HB ILE 61 + HD2 ARG 66 OK 62 94 - 67 - 2.1/9623=10, 2083/1.8=7...(28) HG2 LYS 58 + HD2 ARG 66 OK 55 99 - 56 - 2083/1.8=6, 3.0/9716=5...(24) HB3 LYS 98 + HD2 ARG 66 OK 51 93 - 55 - 2083/1.8=5, ~2699=5...(30) HB2 LYS 13 - HD2 ARG 66 OK 43 95 - 45 - 2083/1.8=5, 255/3.4=4...(22) HG3 LYS 88 - HD2 ARG 66 OK 36 77 - 47 - 3444/1.8=4, 3.8/2077=4...(22) HG12 ILE 28 - HD2 ARG 66 OK 31 91 - 34 - 2083/1.8=3, 3.2/9714=2...(16) QB ALA 93 - HD2 ARG 66 lone 8 91 - 8 - ~2582=2 Peak 2075 from cnoeabs.peaks (1.13, 2.79, 42.68 ppm; 3.95 A): 6 out of 11 assignments used, quality = 1.00: * HG3 ARG 66 + HD2 ARG 66 OK 100 100 - 100 - 2.8=100 QD1 LEU 36 + HD2 ARG 66 OK 57 94 - 61 - 8243/1.8=10, 2.1/9714=5...(33) HB2 LYS 98 + HD2 ARG 66 OK 55 96 - 57 - 2699/2.8=8, 1.8/2074=5...(32) HD3 LYS 98 + HD2 ARG 66 OK 48 94 - 51 - 2749/2.8=4, 2068/1.8=4...(29) HG2 LYS 13 + HD2 ARG 66 OK 45 95 - 48 - 2084/1.8=4, 2057/2.8=4...(27) HG3 LYS 13 + HD2 ARG 66 OK 45 95 - 48 - 2084/1.8=4, 2057/2.8=4...(27) HD3 LYS 52 - HD2 ARG 66 OK 42 84 - 50 - 1570=6, 1.8/1559=6...(25) HB2 LEU 51 - HD2 ARG 66 OK 27 81 - 34 - 1451/5.3=3, ~2053=2...(14) HG LEU 51 - HD2 ARG 66 OK 26 91 - 29 - 11160/3.4=4, 1467/5.3=3...(11) HB VAL 14 - HD2 ARG 66 OK 13 99 - 13 - 4.0/2078=3, 2084/1.8=1 QG2 THR 5 - HD2 ARG 66 lone 2 100 - 2 - Peak 2076 from cnoeabs.peaks (2.79, 2.79, 42.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 Peak 2077 from cnoeabs.peaks (2.90, 2.79, 42.68 ppm; 3.03 A): 1 out of 10 assignments used, quality = 1.00: * HD3 ARG 66 + HD2 ARG 66 OK 100 100 - 100 - 1.8=100 HE3 LYS 88 - HD2 ARG 66 OK 18 91 - 20 - 2059/2.8=3, 2068/2.8=2...(8) HE2 LYS 88 - HD2 ARG 66 OK 17 85 - 19 - 2059/2.8=3, 2068/2.8=2...(8) HE3 LYS 31 - HD2 ARG 66 lone 4 65 - 6 - HE2 LYS 31 - HD2 ARG 66 lone 4 65 - 6 - HB3 ASN 78 - HD2 ARG 66 lone 4 100 - 4 - HB2 PHE 104 - HD2 ARG 66 lone 4 81 - 4 - HB3 PHE 104 - HD2 ARG 66 lone 3 77 - 4 - HB2 ASN 85 - HD2 ARG 66 lone 2 100 - 2 - HB3 ASP 82 - HD2 ARG 66 lone 1 68 - 1 - Peak 2078 from cnoeabs.peaks (8.54, 2.79, 42.68 ppm; 5.52 A): 3 out of 6 assignments used, quality = 0.99: H GLU 56 + HD2 ARG 66 OK 92 100 - 92 - 3.0/9525=25, ~9526=20...(23) * H ILE 67 + HD2 ARG 66 OK 73 100 - 73 - 2051/3.4=15, 6865/5.8=12...(21) H VAL 14 + HD2 ARG 66 OK 50 100 - 50 - 2060/2.8=8, 2087/1.8=7...(13) H ILE 28 - HD2 ARG 66 OK 42 91 - 47 - 2060/2.8=7, 2087/1.8=6...(14) H ASP 46 - HD2 ARG 66 OK 20 84 - 23 - 2060/2.8=3, 6865/5.8=3...(7) H SER 9 - HD2 ARG 66 OK 15 71 - 20 - 4.0/11162=2, 4.6/6073=2...(8) Peak 2081 from cnoeabs.peaks (1.59, 2.90, 42.68 ppm; 3.69 A): 3 out of 19 assignments used, quality = 1.00: * HB2 ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 3.4=100 HB2 LEU 55 + HD3 ARG 66 OK 78 96 - 81 - 3.1/9718=11, 3.1/9719=7...(51) HG LEU 36 + HD3 ARG 66 OK 46 88 - 52 - 2.1/8243=7, 2.1/9717=4...(30) HB2 LEU 70 - HD3 ARG 66 OK 43 95 - 46 - 3.1/9718=8, ~9715=6...(19) HB3 LYS 13 - HD3 ARG 66 OK 40 99 - 41 - 265/2.8=5, 1.8/2083=4...(19) HG13 ILE 67 - HD3 ARG 66 OK 36 99 - 36 - 4.0/9727=4, ~11166=4...(17) HB3 LYS 58 - HD3 ARG 66 OK 31 65 - 48 - 1.8/9719=6, ~9716=4...(23) HD2 LYS 58 - HD3 ARG 66 OK 28 73 - 39 - 3.6/9719=4, 3.0/2083=4...(15) HB ILE 28 - HD3 ARG 66 OK 22 75 - 29 - 755/2.8=3, 2.1/9717=2...(13) HG13 ILE 77 - HD3 ARG 66 OK 18 96 - 19 - ~8509=3, ~8513=2...(7) QB ALA 62 - HD3 ARG 66 OK 17 98 - 18 - 9646/5.8=7, 8393/9719=2...(7) HG2 ARG 44 - HD3 ARG 66 lone 8 96 - 8 - HG3 ARG 44 - HD3 ARG 66 lone 8 94 - 8 - HD2 LYS 31 - HD3 ARG 66 lone 6 68 - 9 - HD3 LYS 31 - HD3 ARG 66 lone 6 68 - 9 - HB2 ARG 44 - HD3 ARG 66 lone 6 73 - 8 - HB3 LEU 83 - HD3 ARG 66 lone 6 73 - 8 - HB2 GLN 50 - HD3 ARG 66 lone 5 65 - 7 - HB3 LEU 109 - HD3 ARG 66 lone 2 70 - 3 - Peak 2082 from cnoeabs.peaks (1.71, 2.90, 42.68 ppm; 4.42 A): 3 out of 7 assignments used, quality = 1.00: * HB3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 3.4=100 HG LEU 55 + HD3 ARG 66 OK 73 79 - 92 - 2.1/9718=19, ~9715=13...(49) HB3 LEU 36 + HD3 ARG 66 OK 47 73 - 64 - 3.1/8243=7, 3.1/9717=5...(35) HB3 LYS 88 - HD3 ARG 66 OK 43 85 - 50 - 1.8/3411=5, 2055/2.8=5...(23) HB2 GLN 96 - HD3 ARG 66 OK 34 99 - 34 - 10136/2.8=5, 1.8/9720=4...(15) HG12 ILE 23 - HD3 ARG 66 OK 32 100 - 32 - 2073/1.8=3, 2055/2.8=3...(15) HB VAL 25 - HD3 ARG 66 OK 29 100 - 29 - ~8154=4, 2073/1.8=3...(13) Peak 2083 from cnoeabs.peaks (1.29, 2.90, 42.68 ppm; 3.61 A): 3 out of 8 assignments used, quality = 1.00: * HG2 ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 2.8=100 HB ILE 61 + HD3 ARG 66 OK 55 94 - 59 - 2.1/9719=7, ~9623=6...(27) HG2 LYS 58 + HD3 ARG 66 OK 46 99 - 47 - 3.0/9719=5, 2074/1.8=4...(18) HB3 LYS 98 - HD3 ARG 66 OK 43 93 - 46 - 2074/1.8=4, ~2699=4...(24) HB2 LYS 13 - HD3 ARG 66 OK 36 95 - 38 - 2074/1.8=3, 255/3.4=3...(19) HG3 LYS 88 - HD3 ARG 66 OK 27 77 - 35 - 3444=4, 1.8/3433=4...(19) HG12 ILE 28 - HD3 ARG 66 OK 23 91 - 25 - 2074/1.8=2, 3.2/9717=2...(13) QB ALA 93 - HD3 ARG 66 lone 6 91 - 7 - ~2582=1 Peak 2084 from cnoeabs.peaks (1.13, 2.90, 42.68 ppm; 3.93 A): 6 out of 11 assignments used, quality = 1.00: * HG3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 2.8=100 QD1 LEU 36 + HD3 ARG 66 OK 57 94 - 61 - 8243=10, 2.1/9717=5...(32) HB2 LYS 98 + HD3 ARG 66 OK 54 96 - 57 - 2699/2.8=8, 1.8/2083=5...(32) HD3 LYS 98 + HD3 ARG 66 OK 47 94 - 51 - 2068=5, 2749/2.8=4...(29) HG2 LYS 13 + HD3 ARG 66 OK 45 95 - 48 - 2075/1.8=4, 2057/2.8=4...(26) HG3 LYS 13 + HD3 ARG 66 OK 45 95 - 48 - 2075/1.8=4, 2057/2.8=4...(26) HD3 LYS 52 - HD3 ARG 66 OK 39 84 - 47 - 1570/1.8=5, 3.0/2085=4...(24) HB2 LEU 51 - HD3 ARG 66 OK 27 81 - 33 - 1451/5.3=3, ~2053=2...(13) HG LEU 51 - HD3 ARG 66 OK 25 91 - 28 - 11160/3.4=4, 1467/5.3=3...(11) HB VAL 14 - HD3 ARG 66 OK 12 99 - 12 - 4.0/2087=3, 2075/1.8=1 QG2 THR 5 - HD3 ARG 66 lone 2 100 - 2 - Peak 2085 from cnoeabs.peaks (2.79, 2.90, 42.68 ppm; 3.07 A): 1 out of 8 assignments used, quality = 1.00: * HD2 ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 1.8=100 HE3 LYS 52 - HD3 ARG 66 OK 18 99 - 18 - 2058/2.8=3, 2067/2.8=2...(7) HB2 TRP 48 - HD3 ARG 66 OK 11 99 - 11 - ~8603=2, 2058/2.8=1...(6) HG2 GLN 81 - HD3 ARG 66 poor 10 96 - 10 - 3.0/9721=2, ~9723=2...(5) HB2 PHE 10 - HD3 ARG 66 lone 8 85 - 9 - 2058/2.8=1 HB2 ASN 108 - HD3 ARG 66 lone 6 95 - 6 - HB3 ASN 108 - HD3 ARG 66 lone 4 70 - 6 - HE3 LYS 84 - HD3 ARG 66 lone 3 100 - 3 - Peak 2086 from cnoeabs.peaks (2.90, 2.90, 42.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 Peak 2087 from cnoeabs.peaks (8.54, 2.90, 42.68 ppm; 5.44 A): 3 out of 6 assignments used, quality = 0.99: H GLU 56 + HD3 ARG 66 OK 92 100 - 92 - 3.0/9526=25, ~9525=18...(23) * H ILE 67 + HD3 ARG 66 OK 72 100 - 73 - 6875/3.4=15, 6865/5.8=12...(21) H VAL 14 + HD3 ARG 66 OK 50 100 - 50 - 2060/2.8=7, 2078/1.8=7...(15) H ILE 28 - HD3 ARG 66 OK 39 91 - 43 - 2060/2.8=7, 2078/1.8=6...(13) H ASP 46 - HD3 ARG 66 OK 19 84 - 23 - 2060/2.8=3, 6865/5.8=3...(7) H SER 9 - HD3 ARG 66 OK 11 71 - 15 - 2078/1.8=2, 2060/2.8=2...(5) Peak 2088 from cnoeabs.peaks (8.54, 3.56, 64.10 ppm; 3.50 A): 2 out of 6 assignments used, quality = 1.00: * H ILE 67 + HA ILE 67 OK 100 100 - 100 - 3.0=100 H GLU 56 + HA ILE 67 OK 60 100 - 60 - 6722=10, 2100/3.0=8...(21) H ILE 28 - HA ILE 67 OK 29 91 - 32 - 2100/3.0=4, 2108/3.2=4...(10) H VAL 14 - HA ILE 67 OK 16 100 - 16 - 2100/3.0=2, 2108/3.2=2...(6) H ASP 46 - HA ILE 67 OK 13 84 - 15 - 6893/3.6=3, 6880=3...(6) H SER 9 - HA ILE 67 poor 9 71 - 13 - 4.6/2096=3, 2108/3.2=1...(5) Peak 2089 from cnoeabs.peaks (3.56, 3.56, 64.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 67 + HA ILE 67 OK 100 100 - 100 Peak 2090 from cnoeabs.peaks (1.81, 3.56, 64.10 ppm; 3.52 A): 2 out of 7 assignments used, quality = 1.00: * HB ILE 67 + HA ILE 67 OK 100 100 - 100 - 3.0=100 HB3 GLU 56 + HA ILE 67 OK 58 91 - 65 - 1720=10, 1719/3.0=8...(24) HB VAL 29 - HA ILE 67 OK 21 100 - 21 - 4.0/2096=4, 6895/3.6=3...(9) HB ILE 23 - HA ILE 67 OK 18 59 - 30 - 3.2/8058=3, 2.1/2094=3...(13) HB3 GLU 110 - HA ILE 67 OK 17 95 - 18 - 2110/3.2=2, 2134/4.2=2...(6) HB3 GLN 86 - HA ILE 67 lone 8 92 - 8 - HB VAL 76 - HA ILE 67 lone 4 70 - 5 - Peak 2091 from cnoeabs.peaks (0.90, 3.56, 64.10 ppm; 3.05 A): 2 out of 6 assignments used, quality = 0.97: * QG2 ILE 67 + HA ILE 67 OK 95 100 - 95 - 3.2=87, 3.1/2133=10...(24) QG1 VAL 69 + HA ILE 67 OK 43 99 - 43 - 6896/3.6=6, 4.2/2096=6...(17) HG3 LYS 52 - HA ILE 67 OK 19 57 - 34 - 1.8/2094=4, 2.9/2092=4...(18) QG2 VAL 103 - HA ILE 67 OK 19 100 - 19 - 10221/3.0=4, 2103/3.0=2...(8) QG1 VAL 103 - HA ILE 67 OK 12 79 - 15 - 10234/3.0=2, ~8531=2...(5) HD2 LYS 98 - HA ILE 67 lone 4 71 - 6 - Peak 2092 from cnoeabs.peaks (1.25, 3.56, 64.10 ppm; 3.43 A): 2 out of 8 assignments used, quality = 0.94: * HG12 ILE 67 + HA ILE 67 OK 90 100 - 90 - 4.0=61, 2.1/2133=17...(22) HD2 LYS 52 + HA ILE 67 OK 43 100 - 43 - 2112/3.2=5, 2104/3.0=5...(19) HG12 ILE 28 - HA ILE 67 OK 29 90 - 32 - 767/3.0=4, 2112/3.2=3...(12) HG13 ILE 23 - HA ILE 67 OK 26 93 - 28 - 2.1/8058=4, 2104/3.0=3...(11) HG2 LYS 58 - HA ILE 67 OK 17 71 - 23 - 2104/3.0=2, 5.0/9560=2...(9) HB3 LEU 15 - HA ILE 67 OK 14 88 - 16 - 3.1/8426=4, 2112/3.2=2...(7) HB2 LEU 83 - HA ILE 67 OK 12 99 - 12 - 2104/3.0=2, 2112/3.2=2...(6) HB ILE 61 - HA ILE 67 lone 8 85 - 10 - 3.9/6793=2, 6883/3.0=1...(4) Peak 2093 from cnoeabs.peaks (1.60, 3.56, 64.10 ppm; 3.25 A): 3 out of 17 assignments used, quality = 0.97: * HG13 ILE 67 + HA ILE 67 OK 86 100 - 86 - 4.0=52, 1.8/2117=16...(19) HB2 LEU 70 + HA ILE 67 OK 59 99 - 59 - 3.1/8426=11, 1.8/2098=8...(22) HB2 LEU 55 + HA ILE 67 OK 43 100 - 43 - 3.1/8426=9, 1669/3.0=4...(20) HB2 ARG 66 - HA ILE 67 OK 35 99 - 35 - ~6875=4, ~2051=4...(16) HB ILE 28 - HA ILE 67 OK 30 90 - 33 - 4.5/2096=3, 751/3.0=3...(15) HD2 LYS 58 - HA ILE 67 OK 25 88 - 28 - 2125=3, 2126/3.0=3...(14) HB ILE 11 - HA ILE 67 OK 15 71 - 21 - 3.2/8058=3, 4.0/9741=3...(6) HB3 LYS 13 - HA ILE 67 OK 14 100 - 14 - 273/3.0=3, ~6876=1...(4) HD2 LYS 31 - HA ILE 67 OK 14 84 - 16 - 2125=2, 1.8/2125=1...(5) HD3 LYS 31 - HA ILE 67 OK 14 84 - 16 - 2125=2, 1.8/2125=1...(5) HB2 ARG 44 - HA ILE 67 OK 10 88 - 12 - 1260/3.6=4, 3.9/2095=3 HG2 ARG 44 - HA ILE 67 poor 9 85 - 10 - 5.1/2095=2, 1278/3.6=2 HG3 ARG 44 - HA ILE 67 poor 9 82 - 10 - 5.1/2095=2, 1278/3.6=2 HG LEU 36 - HA ILE 67 poor 8 73 - 11 - 2.1/2094=2 HG13 ILE 77 - HA ILE 67 lone 7 85 - 8 - 2.1/8507=2 HB2 GLN 50 - HA ILE 67 lone 6 82 - 8 - 4.6/9404=2 QB ALA 62 - HA ILE 67 lone 5 90 - 6 - 6874/3.0=1 Peak 2094 from cnoeabs.peaks (0.80, 3.56, 64.10 ppm; 3.35 A): 3 out of 15 assignments used, quality = 0.96: * QD1 ILE 67 + HA ILE 67 OK 89 100 - 89 - 4.2=53, 2135/3.2=17...(23) HG2 LYS 52 + HA ILE 67 OK 43 99 - 44 - 2.9/2092=5, 2114/3.2=4...(19) QG2 VAL 69 + HA ILE 67 OK 39 90 - 44 - 2.1/2091=8, 4.2/2096=7...(15) HB3 LEU 55 - HA ILE 67 OK 33 73 - 45 - 3.1/8426=9, 1.8/2093=4...(23) QG2 ILE 28 - HA ILE 67 OK 32 93 - 34 - 4.1/2096=4, 3.2/2092=3...(14) QG2 ILE 23 - HA ILE 67 OK 27 100 - 27 - 3.3/8058=3, 3.2/2092=3...(9) QD2 LEU 36 - HA ILE 67 OK 17 99 - 17 - 6885/3.0=2, 2114/3.2=2...(5) QD1 ILE 11 - HA ILE 67 OK 16 68 - 24 - 8058=4, 2.1/9758=3...(10) HG LEU 15 - HA ILE 67 poor 9 57 - 15 - 2.1/8426=4, ~9753=2...(4) QG2 ILE 90 - HA ILE 67 lone 8 92 - 8 - QG2 VAL 102 - HA ILE 67 lone 4 61 - 6 - ~10219=1 QD1 LEU 17 - HA ILE 67 lone 2 68 - 3 - HB2 LYS 84 - HA ILE 67 lone 2 63 - 3 - QD1 LEU 109 - HA ILE 67 lone 1 57 - 2 - QG2 VAL 6 - HA ILE 67 lone 1 63 - 1 - Peak 2095 from cnoeabs.peaks (7.59, 3.56, 64.10 ppm; 4.33 A): 1 out of 6 assignments used, quality = 1.00: * H ASN 68 + HA ILE 67 OK 100 100 - 100 - 3.6=100 H ARG 44 - HA ILE 67 OK 38 100 - 38 - 2107/3.0=8, 2115/3.2=7...(8) H GLN 49 - HA ILE 67 OK 31 87 - 36 - 9379=6, 2107/3.0=5...(11) H GLN 86 - HA ILE 67 poor 9 70 - 13 - 2107/3.0=3, 2115/3.2=2...(6) HD21 ASN 78 - HA ILE 67 lone 6 77 - 7 - 2107/3.0=1, 2115/3.2=1 HE21 GLN 19 - HA ILE 67 lone 2 63 - 4 - Peak 2096 from cnoeabs.peaks (8.17, 3.56, 64.10 ppm; 3.88 A): 3 out of 7 assignments used, quality = 0.87: * H LEU 70 + HA ILE 67 OK 72 100 - 72 - 6938=19, 6939/3.6=13...(19) H VAL 29 + HA ILE 67 OK 37 91 - 41 - 6374/3.0=7, 9732/3.2=5...(13) H PHE 10 + HA ILE 67 OK 28 100 - 28 - 9732/3.2=4, 6906/3.6=4...(10) H PHE 79 - HA ILE 67 lone 9 97 - 9 - 9994/3.6=3, 9732/3.2=1 HE3 TRP 42 - HA ILE 67 lone 7 99 - 7 - 6906/3.6=1, 9732/3.2=1 H VAL 6 - HA ILE 67 lone 2 73 - 3 - H HIS 111 - HA ILE 67 lone 2 59 - 3 - 4.7/2090=2 Peak 2097 from cnoeabs.peaks (1.61, 3.56, 64.10 ppm; 3.25 A): 3 out of 17 assignments used, quality = 0.97: HG13 ILE 67 + HA ILE 67 OK 86 99 - 86 - 4.0=52, 1.8/2117=16...(19) * HB2 LEU 70 + HA ILE 67 OK 59 100 - 59 - 3.1/8426=11, 1.8/2098=8...(22) HB2 LEU 55 + HA ILE 67 OK 43 100 - 43 - 3.1/8426=9, 1669/3.0=4...(20) HB2 ARG 66 - HA ILE 67 OK 33 95 - 35 - ~6875=4, ~2051=4...(16) HB ILE 28 - HA ILE 67 OK 33 97 - 34 - 751/3.0=3, 4.5/2096=3...(15) HD2 LYS 58 - HA ILE 67 OK 27 96 - 28 - 2125=3, 2126/3.0=3...(14) HB ILE 11 - HA ILE 67 OK 18 85 - 21 - 3.2/8058=3, 4.0/9741=3...(6) HD2 LYS 31 - HA ILE 67 OK 15 94 - 16 - 2125=2, 1.8/2125=1...(5) HD3 LYS 31 - HA ILE 67 OK 15 94 - 16 - 2125=2, 1.8/2125=1...(5) HB3 LYS 13 - HA ILE 67 OK 13 100 - 13 - 273/3.0=3, ~6876=1...(4) HB2 ARG 44 - HA ILE 67 OK 12 96 - 12 - 1260/3.6=4, 3.9/2095=3 HB2 GLN 50 - HA ILE 67 lone 7 93 - 8 - 4.6/9404=2 HG2 ARG 44 - HA ILE 67 lone 7 71 - 10 - 5.1/2095=2, 1278/3.6=2 HG3 ARG 44 - HA ILE 67 lone 7 68 - 10 - 5.1/2095=2, 1278/3.6=2 HG13 ILE 77 - HA ILE 67 lone 6 71 - 8 - 2.1/8507=2 HB3 PRO 43 - HA ILE 67 lone 5 68 - 7 - 3.7/2095=3 QB ALA 62 - HA ILE 67 lone 4 77 - 6 - 6874/3.0=1 Peak 2098 from cnoeabs.peaks (1.95, 3.56, 64.10 ppm; 3.64 A): 6 out of 17 assignments used, quality = 0.93: * HB3 LEU 70 + HA ILE 67 OK 68 100 - 68 - 3.1/8426=14, 2213=11...(24) HB2 GLU 56 + HA ILE 67 OK 42 68 - 63 - 1.8/2090=10, 1712=7...(23) HB VAL 69 + HA ILE 67 OK 38 88 - 43 - 2.1/2091=9, 4.4/2096=8...(16) HB3 GLU 63 + HA ILE 67 OK 27 100 - 28 - 8432/4.2=4, ~8394=4...(11) HB2 GLN 27 + HA ILE 67 OK 12 84 - 14 - 4.6/2088=2, ~733=1 HB3 GLN 27 + HA ILE 67 OK 11 79 - 14 - 4.6/2088=2, ~733=1 HG3 PRO 43 - HA ILE 67 lone 9 88 - 10 - 4.8/2095=3 HG13 ILE 90 - HA ILE 67 lone 9 100 - 9 - HB2 GLU 54 - HA ILE 67 lone 7 99 - 7 - ~8564=2 HB2 LYS 31 - HA ILE 67 lone 6 77 - 8 - 3.0/9758=2, 3.6/2125=1 HB ILE 90 - HA ILE 67 lone 5 61 - 8 - HB2 GLU 94 - HA ILE 67 lone 2 75 - 3 - HB3 GLN 89 - HA ILE 67 lone 2 100 - 2 - HB3 GLU 101 - HA ILE 67 lone 2 100 - 2 - HG3 PRO 100 - HA ILE 67 lone 2 98 - 2 - HG2 PRO 100 - HA ILE 67 lone 2 98 - 2 - HB3 GLN 19 - HA ILE 67 lone 1 75 - 2 - Peak 2099 from cnoeabs.peaks (3.99, 1.81, 37.34 ppm; 3.48 A): 3 out of 3 assignments used, quality = 0.90: * HA ALA 64 + HB ILE 67 OK 83 100 - 83 - 1998=27, 8439/3.2=19...(20) HA ALA 93 + HB ILE 67 OK 30 92 - 33 - 8439/3.2=7, 1998=6...(8) HA2 GLY 106 + HB ILE 67 OK 14 96 - 14 - 8439/3.2=3, 8438/3.0=3...(6) Peak 2100 from cnoeabs.peaks (8.54, 1.81, 37.34 ppm; 3.22 A): 3 out of 6 assignments used, quality = 0.94: * H ILE 67 + HB ILE 67 OK 82 100 - 82 - 4.0=54, 2108/2.1=12...(20) H GLU 56 + HB ILE 67 OK 54 100 - 54 - 6724=11, 2108/2.1=8...(19) H ILE 28 + HB ILE 67 OK 28 91 - 31 - 2108/2.1=4, 2116/3.0=4...(11) H VAL 14 - HB ILE 67 OK 15 100 - 15 - 2108/2.1=3, 2132/3.2=3...(6) H ASP 46 - HB ILE 67 OK 12 84 - 14 - 6881=3, 2108/2.1=2...(6) H SER 9 - HB ILE 67 poor 7 71 - 10 - 2108/2.1=1, 2132/3.2=1...(4) Peak 2101 from cnoeabs.peaks (3.56, 1.81, 37.34 ppm; 3.63 A): 2 out of 6 assignments used, quality = 1.00: * HA ILE 67 + HB ILE 67 OK 100 100 - 100 - 3.0=100 HA GLU 56 + HB ILE 67 OK 66 94 - 71 - 2109/2.1=10, 1706=10...(30) HB3 TRP 60 - HB ILE 67 OK 25 98 - 26 - 2109/2.1=4, 2133/3.2=3...(12) HA TRP 48 - HB ILE 67 OK 20 94 - 21 - 2109/2.1=4, 3.6/2107=3...(10) HA THR 74 - HB ILE 67 lone 8 94 - 8 - 2109/2.1=1, 2133/3.2=1 HD2 PRO 43 - HB ILE 67 poor 7 70 - 10 - 2109/2.1=1 Peak 2102 from cnoeabs.peaks (1.81, 1.81, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 67 + HB ILE 67 OK 100 100 - 100 Peak 2103 from cnoeabs.peaks (0.90, 1.81, 37.34 ppm; 2.90 A): 1 out of 6 assignments used, quality = 1.00: * QG2 ILE 67 + HB ILE 67 OK 100 100 - 100 - 2.1=100 QG1 VAL 69 - HB ILE 67 OK 36 99 - 36 - 2135/3.2=5, 2091/3.0=5...(13) HG3 LYS 52 - HB ILE 67 OK 22 57 - 39 - 1.8/2106=4, 2.9/2104=3...(17) QG2 VAL 103 - HB ILE 67 OK 16 100 - 15 - 10221/4.0=2, 2091/3.0=2...(5) QG1 VAL 103 - HB ILE 67 poor 10 79 - 12 - 2091/3.0=1, 2119/3.0=1...(4) HD2 LYS 98 - HB ILE 67 lone 3 71 - 5 - Peak 2104 from cnoeabs.peaks (1.25, 1.81, 37.34 ppm; 3.54 A): 2 out of 8 assignments used, quality = 1.00: * HG12 ILE 67 + HB ILE 67 OK 100 100 - 100 - 3.0=100 HD2 LYS 52 + HB ILE 67 OK 58 100 - 58 - 2112/2.1=7, 2136/3.2=5...(28) HG12 ILE 28 - HB ILE 67 OK 37 90 - 41 - 2112/2.1=4, 2136/3.2=3...(18) HG13 ILE 23 - HB ILE 67 OK 31 93 - 34 - 2112/2.1=3, 2092/3.0=3...(12) HG2 LYS 58 - HB ILE 67 OK 27 71 - 38 - 3.0/9757=4, 3.9/9744=3...(16) HB2 LEU 83 - HB ILE 67 OK 21 99 - 21 - 3.1/10566=3, 2112/2.1=2...(6) HB3 LEU 15 - HB ILE 67 OK 20 88 - 23 - 2112/2.1=2, ~9753=2...(9) HB ILE 61 - HB ILE 67 OK 14 85 - 17 - 2112/2.1=2, ~9616=1, 2136/3.2=1 Peak 2105 from cnoeabs.peaks (1.60, 1.81, 37.34 ppm; 3.30 A): 2 out of 17 assignments used, quality = 1.00: * HG13 ILE 67 + HB ILE 67 OK 100 100 - 100 - 3.0=100 HB2 LEU 70 + HB ILE 67 OK 62 99 - 62 - ~10468=6, 2204/3.0=6...(28) HB2 LEU 55 - HB ILE 67 OK 44 100 - 44 - 4.6/2100=4, 1669/4.0=3...(19) HD2 LYS 58 - HB ILE 67 OK 38 88 - 43 - 2126=5, 1.8/9757=5...(18) HB ILE 28 - HB ILE 67 OK 36 90 - 40 - 755/3.0=4, 4.5/6374=4...(17) HB2 ARG 66 - HB ILE 67 OK 36 99 - 36 - 4.7/6881=7, 3.9/9731=4...(12) HD2 LYS 31 - HB ILE 67 OK 17 84 - 21 - 2126=2, 1.8/2126=2...(5) HD3 LYS 31 - HB ILE 67 OK 17 84 - 21 - 2126=2, 1.8/2126=2...(5) HB2 ARG 44 - HB ILE 67 OK 15 88 - 18 - 3.9/2107=4, 1260/4.5=3...(5) HB3 LYS 13 - HB ILE 67 OK 15 100 - 14 - 273/4.0=2, ~11166=2...(5) HG2 ARG 44 - HB ILE 67 OK 14 85 - 16 - 5.1/2107=2, 1278/4.5=1...(4) HG3 ARG 44 - HB ILE 67 OK 13 82 - 16 - 5.1/2107=2, 1278/4.5=1...(4) HB ILE 11 - HB ILE 67 OK 13 71 - 18 - ~8053=1, ~9758=1...(7) QB ALA 62 - HB ILE 67 OK 12 90 - 14 - 10459/8411=3...(4) HG LEU 36 - HB ILE 67 OK 12 73 - 16 - 2.1/2106=2, ~8428=1 HG13 ILE 77 - HB ILE 67 lone 7 85 - 8 - HB2 GLN 50 - HB ILE 67 lone 6 82 - 8 - Peak 2106 from cnoeabs.peaks (0.80, 1.81, 37.34 ppm; 3.24 A): 2 out of 15 assignments used, quality = 1.00: * QD1 ILE 67 + HB ILE 67 OK 100 100 - 100 - 3.2=100 HG2 LYS 52 + HB ILE 67 OK 49 99 - 49 - 2114/2.1=6, 1.8/2103=5...(26) QG2 ILE 28 - HB ILE 67 OK 37 93 - 40 - 4.1/6374=4, 2114/2.1=4...(17) QG2 VAL 69 - HB ILE 67 OK 35 90 - 39 - 2.1/2103=7, 2186/2.1=6...(15) HB3 LEU 55 - HB ILE 67 OK 31 73 - 43 - 4.6/2100=4, 1.8/2105=3...(20) QG2 ILE 23 - HB ILE 67 OK 29 100 - 29 - 2114/2.1=3, 3.2/2104=2...(9) QD2 LEU 36 - HB ILE 67 OK 19 99 - 20 - 2114/2.1=2, 2122/3.0=1...(7) QD1 ILE 11 - HB ILE 67 OK 14 68 - 21 - 8058/3.0=2, ~9758=1...(7) HG LEU 15 - HB ILE 67 OK 11 57 - 19 - ~9753=2, ~9754=2...(6) QG2 ILE 90 - HB ILE 67 poor 10 92 - 10 - QG2 VAL 102 - HB ILE 67 lone 4 61 - 6 - QD1 LEU 17 - HB ILE 67 lone 3 68 - 4 - HB2 LYS 84 - HB ILE 67 lone 3 63 - 4 - QD1 LEU 109 - HB ILE 67 lone 1 57 - 1 - QG2 VAL 6 - HB ILE 67 lone 1 63 - 1 - Peak 2107 from cnoeabs.peaks (7.59, 1.81, 37.34 ppm; 3.61 A): 3 out of 6 assignments used, quality = 0.90: * H ASN 68 + HB ILE 67 OK 82 100 - 82 - 4.5=50, 2115/2.1=20...(14) H ARG 44 + HB ILE 67 OK 31 100 - 31 - 2115/2.1=7, 2139/3.2=5...(6) H GLN 49 + HB ILE 67 OK 19 87 - 22 - 2115/2.1=4, 2095/3.0=4...(8) H GLN 86 - HB ILE 67 poor 10 70 - 14 - 7499=2, 2115/2.1=2...(6) HD21 ASN 78 - HB ILE 67 lone 4 77 - 5 - HE21 GLN 19 - HB ILE 67 lone 2 63 - 3 - Peak 2108 from cnoeabs.peaks (8.54, 0.90, 17.00 ppm; 3.37 A): 2 out of 6 assignments used, quality = 0.94: * H ILE 67 + QG2 ILE 67 OK 87 100 - 87 - 4.0=59, 6881/2.1=16...(19) H GLU 56 + QG2 ILE 67 OK 54 100 - 55 - 2100/2.1=9, 3.0/2109=7...(18) H ILE 28 - QG2 ILE 67 OK 31 91 - 34 - 2100/2.1=5, 2116/3.2=4...(11) H VAL 14 - QG2 ILE 67 OK 18 100 - 18 - 2132/3.1=3, 2100/2.1=3...(7) H ASP 46 - QG2 ILE 67 OK 13 84 - 16 - 6882=3, 6881/2.1=2...(7) H SER 9 - QG2 ILE 67 poor 9 71 - 13 - 4.6/9732=2, 2132/3.1=1...(4) Peak 2109 from cnoeabs.peaks (3.56, 0.90, 17.00 ppm; 2.97 A): 2 out of 6 assignments used, quality = 0.95: * HA ILE 67 + QG2 ILE 67 OK 92 100 - 92 - 3.2=80, 2133/3.1=10...(23) HA GLU 56 + QG2 ILE 67 OK 45 94 - 48 - 2101/2.1=7, 2133/3.1=6...(22) HB3 TRP 60 - QG2 ILE 67 OK 19 98 - 19 - 3.0/8436=3, 2101/2.1=3...(9) HA TRP 48 - QG2 ILE 67 OK 16 94 - 17 - 2133/3.1=2, 3.6/2115=2...(7) HA THR 74 - QG2 ILE 67 lone 6 94 - 6 - HD2 PRO 43 - QG2 ILE 67 lone 5 70 - 7 - Peak 2110 from cnoeabs.peaks (1.81, 0.90, 17.00 ppm; 2.71 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 67 + QG2 ILE 67 OK 100 100 - 100 - 2.1=100 HB3 GLU 56 - QG2 ILE 67 OK 36 91 - 40 - 3.0/2109=5, 2134/3.1=4...(22) HB3 GLU 110 - QG2 ILE 67 OK 13 95 - 14 - 2134/3.1=2, 2118/3.2=2...(4) HB VAL 29 - QG2 ILE 67 OK 13 100 - 13 - 4.0/9732=2, 2090/3.2=1...(6) HB ILE 23 - QG2 ILE 67 OK 12 59 - 20 - 2.1/2114=2, 3.0/2112=2...(6) HB3 GLN 86 - QG2 ILE 67 lone 5 92 - 6 - HB VAL 76 - QG2 ILE 67 lone 2 70 - 3 - Peak 2111 from cnoeabs.peaks (0.90, 0.90, 17.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 67 + QG2 ILE 67 OK 100 100 - 100 Peak 2112 from cnoeabs.peaks (1.25, 0.90, 17.00 ppm; 3.00 A): 2 out of 8 assignments used, quality = 0.97: * HG12 ILE 67 + QG2 ILE 67 OK 94 100 - 94 - 3.2=83, 2.1/2135=20...(20) HD2 LYS 52 + QG2 ILE 67 OK 46 100 - 46 - 2104/2.1=5, 2136/3.1=4...(18) HG12 ILE 28 - QG2 ILE 67 OK 26 90 - 29 - 2104/2.1=3, 2136/3.1=3...(11) HG13 ILE 23 - QG2 ILE 67 OK 21 93 - 23 - 2104/2.1=2, 2092/3.2=2...(7) HG2 LYS 58 - QG2 ILE 67 OK 19 71 - 26 - 3.0/8427=3, 3.9/8434=2...(7) HB3 LEU 15 - QG2 ILE 67 OK 15 88 - 17 - 3.1/9753=3, 2104/2.1=2...(5) HB2 LEU 83 - QG2 ILE 67 OK 14 99 - 14 - 2104/2.1=2, 2136/3.1=1...(4) HB ILE 61 - QG2 ILE 67 poor 9 85 - 11 - 2104/2.1=1, 2136/3.1=1, ~9616=1 Peak 2113 from cnoeabs.peaks (1.60, 0.90, 17.00 ppm; 3.04 A): 2 out of 17 assignments used, quality = 0.98: * HG13 ILE 67 + QG2 ILE 67 OK 95 100 - 95 - 3.2=87, 2.1/2135=20...(19) HB2 LEU 70 + QG2 ILE 67 OK 62 99 - 62 - 2.9/11286=7, 3.1/9753=6...(25) HB2 LEU 55 - QG2 ILE 67 OK 39 100 - 39 - 3.1/9753=5, 4.6/2108=3...(13) HD2 LYS 58 - QG2 ILE 67 OK 33 88 - 37 - 2127=4, 1.8/8427=4...(13) HB2 ARG 66 - QG2 ILE 67 OK 32 99 - 32 - 4.7/2108=5, 3.0/8419=5...(11) HB ILE 28 - QG2 ILE 67 OK 31 90 - 35 - 2.1/2114=3, 755/3.2=3...(12) HD2 LYS 31 - QG2 ILE 67 OK 16 84 - 18 - 2127=2, 1.8/2127=2...(4) HD3 LYS 31 - QG2 ILE 67 OK 16 84 - 18 - 2127=2, 1.8/2127=2...(4) HB3 LYS 13 - QG2 ILE 67 OK 13 100 - 13 - 273/4.0=2, ~11166=1...(4) HB2 ARG 44 - QG2 ILE 67 OK 13 88 - 15 - 3.9/2115=3, 1260/4.3=3...(4) HB ILE 11 - QG2 ILE 67 OK 13 71 - 18 - 4.0/9742=2 HG2 ARG 44 - QG2 ILE 67 OK 12 85 - 13 - 5.1/2115=2, 1278/4.3=1...(4) HG3 ARG 44 - QG2 ILE 67 OK 11 82 - 13 - 5.1/2115=2, 1278/4.3=1...(4) HG LEU 36 - QG2 ILE 67 poor 10 73 - 13 - 2.1/2114=2, ~8428=1 QB ALA 62 - QG2 ILE 67 lone 8 90 - 9 - 8392/8427=1 HB2 GLN 50 - QG2 ILE 67 lone 6 82 - 7 - HG13 ILE 77 - QG2 ILE 67 lone 6 85 - 6 - Peak 2114 from cnoeabs.peaks (0.80, 0.90, 17.00 ppm; 2.40 A): 7 out of 15 assignments used, quality = 0.93: * QD1 ILE 67 + QG2 ILE 67 OK 74 100 - 74 - 3.1=47, 2134/2.1=10...(20) QG2 VAL 69 + QG2 ILE 67 OK 29 90 - 33 - 2186=8, 2.1/2180=3...(13) HG2 LYS 52 + QG2 ILE 67 OK 29 99 - 29 - 2.9/2112=3, 2106/2.1=2...(8) QG2 ILE 28 + QG2 ILE 67 OK 18 93 - 19 - 2106/2.1=2, 2122/3.2=2...(7) HB3 LEU 55 + QG2 ILE 67 OK 15 73 - 20 - 3.1/9753=2, 1.8/2113=2...(9) QG2 ILE 23 + QG2 ILE 67 OK 14 100 - 14 - 2.1/2110=1, 2106/2.1=1...(4) QD2 LEU 36 + QG2 ILE 67 OK 10 99 - 10 - QD1 ILE 11 - QG2 ILE 67 poor 7 68 - 11 - 8058/3.2=1 HG LEU 15 - QG2 ILE 67 lone 5 57 - 9 - 2.1/9753=1 QG2 ILE 90 - QG2 ILE 67 lone 4 92 - 5 - QG2 VAL 102 - QG2 ILE 67 lone 2 61 - 4 - QD1 LEU 17 - QG2 ILE 67 lone 1 68 - 2 - HB2 LYS 84 - QG2 ILE 67 lone 1 63 - 2 - QG2 VAL 6 - QG2 ILE 67 lone 0 63 - 0 - QD1 LEU 109 - QG2 ILE 67 lone 0 57 - 1 - Peak 2115 from cnoeabs.peaks (7.59, 0.90, 17.00 ppm; 3.55 A): 3 out of 6 assignments used, quality = 0.93: * H ASN 68 + QG2 ILE 67 OK 87 100 - 87 - 4.3=55, 6895/2.1=22...(18) H ARG 44 + QG2 ILE 67 OK 31 100 - 31 - 2107/2.1=7, 2139/3.1=5...(6) H GLN 49 + QG2 ILE 67 OK 19 87 - 22 - 2107/2.1=4, 2139/3.1=3...(7) H GLN 86 - QG2 ILE 67 poor 7 70 - 10 - 2107/2.1=2, 2139/3.1=1...(4) HD21 ASN 78 - QG2 ILE 67 lone 4 77 - 5 - HE21 GLN 19 - QG2 ILE 67 lone 2 63 - 3 - Peak 2116 from cnoeabs.peaks (8.54, 1.25, 28.69 ppm; 3.34 A): 5 out of 6 assignments used, quality = 0.95: * H ILE 67 + HG12 ILE 67 OK 76 100 - 76 - 5.1=27, 3.0/2117=12...(18) H GLU 56 + HG12 ILE 67 OK 54 100 - 54 - 2132/2.1=9, 3.0/2117=7...(18) H ILE 28 + HG12 ILE 67 OK 36 91 - 40 - 6361=8, 2132/2.1=5...(13) H VAL 14 + HG12 ILE 67 OK 16 100 - 16 - 2132/2.1=4, 2100/3.0=2...(5) H ASP 46 + HG12 ILE 67 OK 10 84 - 12 - 6883=2, 2132/2.1=2...(6) H SER 9 - HG12 ILE 67 poor 9 71 - 13 - 2132/2.1=2, 2124/1.8=1...(4) Peak 2117 from cnoeabs.peaks (3.56, 1.25, 28.69 ppm; 3.32 A): 2 out of 6 assignments used, quality = 0.94: * HA ILE 67 + HG12 ILE 67 OK 87 100 - 87 - 4.0=55, 2133/2.1=16...(22) HA GLU 56 + HG12 ILE 67 OK 52 94 - 56 - 2133/2.1=9, 3.0/2116=7...(22) HB3 TRP 60 - HG12 ILE 67 OK 18 98 - 18 - 2133/2.1=3, 2109/3.2=3...(8) HA TRP 48 - HG12 ILE 67 OK 16 94 - 17 - 2133/2.1=3, 3.6/2123=2...(6) HA THR 74 - HG12 ILE 67 lone 7 94 - 7 - 2133/2.1=2 HD2 PRO 43 - HG12 ILE 67 lone 6 70 - 8 - 2133/2.1=1 Peak 2118 from cnoeabs.peaks (1.81, 1.25, 28.69 ppm; 3.31 A): 2 out of 7 assignments used, quality = 1.00: * HB ILE 67 + HG12 ILE 67 OK 100 100 - 100 - 3.0=100 HB3 GLU 56 + HG12 ILE 67 OK 49 91 - 54 - 2134/2.1=8, 3.0/2117=7...(21) HB3 GLU 110 - HG12 ILE 67 OK 20 95 - 21 - 2134/2.1=4, 2126/1.8=2...(7) HB ILE 23 - HG12 ILE 67 OK 17 59 - 28 - 2134/2.1=3, 2.1/2122=3...(10) HB VAL 29 - HG12 ILE 67 OK 16 100 - 16 - 4.0/6370=3, 2134/2.1=2...(5) HB3 GLN 86 - HG12 ILE 67 lone 8 92 - 8 - 2134/2.1=1 HB VAL 76 - HG12 ILE 67 lone 4 70 - 5 - Peak 2119 from cnoeabs.peaks (0.90, 1.25, 28.69 ppm; 3.04 A): 1 out of 6 assignments used, quality = 0.95: * QG2 ILE 67 + HG12 ILE 67 OK 95 100 - 95 - 3.2=86, 2135/2.1=20...(20) QG1 VAL 69 - HG12 ILE 67 OK 37 99 - 37 - 2135/2.1=8, 2103/3.0=5...(13) HG3 LYS 52 - HG12 ILE 67 OK 25 57 - 45 - 1.8/2122=5, 2135/2.1=4...(24) QG2 VAL 103 - HG12 ILE 67 OK 17 100 - 17 - 2135/2.1=3, 2103/3.0=2...(5) QG1 VAL 103 - HG12 ILE 67 OK 11 79 - 14 - 2135/2.1=2, 2103/3.0=1...(7) HD2 LYS 98 - HG12 ILE 67 lone 4 71 - 6 - Peak 2120 from cnoeabs.peaks (1.25, 1.25, 28.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 67 + HG12 ILE 67 OK 100 100 - 100 Peak 2121 from cnoeabs.peaks (1.60, 1.25, 28.69 ppm; 2.53 A): 1 out of 17 assignments used, quality = 1.00: * HG13 ILE 67 + HG12 ILE 67 OK 100 100 - 100 - 1.8=100 HB2 LEU 70 - HG12 ILE 67 OK 37 99 - 38 - ~10468=5, 3.1/9754=4...(14) HB2 LEU 55 - HG12 ILE 67 OK 26 100 - 27 - 3.1/9754=3, 2137/2.1=2...(10) HB ILE 28 - HG12 ILE 67 OK 24 90 - 27 - 755=3, 2.1/2122=3...(10) HD2 LYS 58 - HG12 ILE 67 OK 24 88 - 27 - 2128=2, 2137/2.1=2...(11) HB2 ARG 66 - HG12 ILE 67 OK 20 99 - 20 - 4.7/2116=3, 2137/2.1=2...(7) HB ILE 11 - HG12 ILE 67 poor 9 71 - 13 - 2.9/10288=2, 2.9/8766=2 HD2 LYS 31 - HG12 ILE 67 poor 9 84 - 11 - 2128=1 HD3 LYS 31 - HG12 ILE 67 poor 9 84 - 11 - 2128=1 HB3 LYS 13 - HG12 ILE 67 lone 8 100 - 8 - ~11166=1, 2137/2.1=1 HG LEU 36 - HG12 ILE 67 lone 7 73 - 10 - 2.1/2122=1, ~8428=1 HB2 ARG 44 - HG12 ILE 67 lone 7 88 - 8 - 3.9/2123=2 HG2 ARG 44 - HG12 ILE 67 lone 7 85 - 8 - 5.1/2123=1 HG3 ARG 44 - HG12 ILE 67 lone 6 82 - 8 - 5.1/2123=1 QB ALA 62 - HG12 ILE 67 lone 5 90 - 5 - HB2 GLN 50 - HG12 ILE 67 lone 4 82 - 5 - HG13 ILE 77 - HG12 ILE 67 lone 3 85 - 3 - Peak 2122 from cnoeabs.peaks (0.80, 1.25, 28.69 ppm; 2.77 A): 1 out of 15 assignments used, quality = 1.00: * QD1 ILE 67 + HG12 ILE 67 OK 100 100 - 100 - 2.1=100 HG2 LYS 52 - HG12 ILE 67 OK 40 99 - 40 - 1.8/2119=4, 1534=3...(20) QG2 ILE 28 - HG12 ILE 67 OK 30 93 - 33 - 763=3, 2.1/755=3...(13) QG2 VAL 69 - HG12 ILE 67 OK 25 90 - 28 - 2.1/2119=5, 2186/3.2=3...(9) HB3 LEU 55 - HG12 ILE 67 OK 23 73 - 32 - 3.1/9754=4, 1.8/2121=3...(14) QG2 ILE 23 - HG12 ILE 67 OK 21 100 - 21 - 624=2, 2.1/2118=2...(7) QD2 LEU 36 - HG12 ILE 67 OK 15 99 - 15 - ~8428=1, 2114/3.2=1, 2106/3.0=1 QD1 ILE 11 - HG12 ILE 67 OK 13 68 - 19 - 2.1/10288=3, 2.1/8766=2...(4) HG LEU 15 - HG12 ILE 67 poor 9 57 - 15 - 2.1/9754=2, ~8429=2...(4) QG2 ILE 90 - HG12 ILE 67 lone 8 92 - 9 - QG2 VAL 102 - HG12 ILE 67 lone 3 61 - 4 - QD1 LEU 17 - HG12 ILE 67 lone 2 68 - 3 - HB2 LYS 84 - HG12 ILE 67 lone 1 63 - 2 - QD1 LEU 109 - HG12 ILE 67 lone 0 57 - 1 - QG2 VAL 6 - HG12 ILE 67 lone 0 63 - 1 - Peak 2123 from cnoeabs.peaks (7.59, 1.25, 28.69 ppm; 4.53 A): 4 out of 6 assignments used, quality = 0.94: * H ASN 68 + HG12 ILE 67 OK 83 100 - 83 - 6895/3.0=25, 2115/3.2=22...(13) H ARG 44 + HG12 ILE 67 OK 41 100 - 42 - 2139/2.1=9, 2107/3.0=8...(10) H GLN 49 + HG12 ILE 67 OK 29 87 - 33 - 2139/2.1=7, 2107/3.0=5...(10) H GLN 86 + HG12 ILE 67 OK 11 70 - 16 - 2107/3.0=3, 2139/2.1=3...(7) HD21 ASN 78 - HG12 ILE 67 lone 6 77 - 8 - 2139/2.1=1, 2107/3.0=1 HE21 GLN 19 - HG12 ILE 67 lone 2 63 - 4 - Peak 2124 from cnoeabs.peaks (8.54, 1.60, 28.69 ppm; 3.22 A): 4 out of 30 assignments used, quality = 0.93: * H ILE 67 + HG13 ILE 67 OK 72 100 - 72 - 5.1=25, 2116/1.8=13...(16) H GLU 56 + HG13 ILE 67 OK 51 100 - 51 - 2116/1.8=9, 2132/2.1=8...(17) H ILE 28 + HG13 ILE 67 OK 31 91 - 34 - 2116/1.8=6, 2132/2.1=5...(11) H GLU 56 + HD2 LYS 58 OK 22 84 - 26 - 9577/5.5=4, 6712/5.0=3...(10) H ILE 67 - HD2 LYS 58 OK 20 84 - 23 - 6876/3.0=2, 9743/3.0=2...(7) H VAL 14 - HG13 ILE 67 OK 18 100 - 17 - 2132/2.1=3, 2116/1.8=3...(5) H ASP 46 - HG13 ILE 67 OK 10 84 - 12 - 2116/1.8=2, 2132/2.1=2...(5) H SER 9 - HG13 ILE 67 OK 10 71 - 14 - 2132/2.1=2, 2116/1.8=2 H ILE 28 - HB2 GLN 50 poor 10 69 - 14 - 6359=2, 6354/3.0=2...(4) H ILE 67 - HD3 LYS 31 poor 9 84 - 11 - H ILE 67 - HD2 LYS 31 poor 9 84 - 11 - H GLU 56 - HB2 GLN 50 poor 9 81 - 11 - 6725/3.0=2, 6716/3.0=2 H ILE 28 - HD2 LYS 58 poor 9 71 - 12 - 6359=2, 6361/3.0=2 H VAL 14 - HD2 LYS 58 lone 7 84 - 8 - 4.6/255=1 H ILE 67 - HB2 GLN 50 lone 7 82 - 8 - 6887/4.6=2 H ILE 28 - HD2 LYS 31 lone 5 71 - 8 - 6359=1 H ILE 28 - HD3 LYS 31 lone 5 71 - 8 - 6359=1 H ASP 46 - HB2 GLN 50 lone 5 62 - 8 - 3.6/8293=4, 3.6/9272=2 H GLU 56 - HD2 LYS 31 lone 5 83 - 6 - H GLU 56 - HD3 LYS 31 lone 5 83 - 6 - H ASP 46 - HD2 LYS 58 lone 4 64 - 6 - H SER 9 - HD2 LYS 58 lone 4 53 - 7 - 4.1/8691=1 H SER 9 - HB2 GLN 50 lone 3 52 - 6 - 4.1/8691=1 H VAL 14 - HB2 GLN 50 lone 2 82 - 2 - H SER 9 - HD2 LYS 31 lone 2 53 - 4 - H SER 9 - HD3 LYS 31 lone 2 53 - 4 - H ASP 46 - HD2 LYS 31 lone 2 64 - 3 - H ASP 46 - HD3 LYS 31 lone 2 64 - 3 - H VAL 14 - HD2 LYS 31 lone 2 83 - 2 - H VAL 14 - HD3 LYS 31 lone 2 83 - 2 - Peak 2125 from cnoeabs.peaks (3.56, 1.60, 28.69 ppm; 3.33 A): 2 out of 30 assignments used, quality = 0.94: * HA ILE 67 + HG13 ILE 67 OK 88 100 - 88 - 4.0=56, 2117/1.8=17...(19) HA GLU 56 + HG13 ILE 67 OK 52 94 - 56 - 2117/1.8=10, 2133/2.1=9...(21) HA ILE 67 - HD2 LYS 58 OK 24 84 - 29 - 2097=3, 3.0/2126=3...(15) HB3 TRP 60 - HG13 ILE 67 OK 20 98 - 20 - 2133/2.1=3, 2117/1.8=3...(9) HD2 PRO 43 - HD2 LYS 58 OK 17 52 - 32 - ~1800=2, ~1820=2...(20) HA TRP 48 - HG13 ILE 67 OK 15 94 - 16 - 2133/2.1=3, 2117/1.8=3...(5) HA ILE 67 - HD3 LYS 31 OK 14 84 - 17 - 2097=2, 2097/1.8=1...(5) HA ILE 67 - HD2 LYS 31 OK 14 84 - 17 - 2097=2, 2097/1.8=1...(5) HA GLU 56 - HD2 LYS 58 OK 11 75 - 15 - 9560/5.5=3, 9526/3.0=2 HB3 TRP 60 - HD2 LYS 58 OK 11 79 - 14 - 5.3/10757=3, ~1824=2...(5) HD2 PRO 43 - HD2 LYS 31 OK 11 51 - 21 - ~1245=1, ~1221=1...(8) HD2 PRO 43 - HD3 LYS 31 OK 11 51 - 21 - ~1245=1, ~1221=1...(8) HA THR 74 - HG13 ILE 67 lone 7 94 - 8 - 2133/2.1=2, 2117/1.8=1 HA GLU 56 - HB2 GLN 50 lone 7 72 - 9 - 9527/3.0=2, 1707/3.0=2 HA ILE 67 - HB2 GLN 50 lone 7 82 - 8 - 9404/4.6=2 HA TRP 48 - HB2 GLN 50 lone 6 72 - 8 - 9404/4.6=4 HD2 PRO 43 - HG13 ILE 67 lone 5 70 - 8 - 2117/1.8=1, 2133/2.1=1 HB3 TRP 60 - HD2 LYS 31 lone 4 79 - 5 - 5.3/10757=1 HB3 TRP 60 - HD3 LYS 31 lone 4 79 - 5 - 5.3/10757=1 HA THR 74 - HB2 GLN 50 lone 3 72 - 4 - HA TRP 48 - HD3 LYS 31 lone 3 74 - 4 - HA TRP 48 - HD2 LYS 31 lone 3 74 - 4 - HA GLU 56 - HD3 LYS 31 lone 3 74 - 4 - HA GLU 56 - HD2 LYS 31 lone 3 74 - 4 - HD2 PRO 43 - HB2 GLN 50 lone 3 50 - 5 - HA TRP 48 - HD2 LYS 58 lone 2 75 - 3 - HA THR 74 - HD2 LYS 58 lone 2 75 - 3 - HB3 TRP 60 - HB2 GLN 50 lone 1 77 - 2 - HA THR 74 - HD2 LYS 31 lone 1 74 - 2 - HA THR 74 - HD3 LYS 31 lone 1 74 - 2 - Peak 2126 from cnoeabs.peaks (1.81, 1.60, 28.69 ppm; 3.13 A): 1 out of 35 assignments used, quality = 1.00: * HB ILE 67 + HG13 ILE 67 OK 100 100 - 100 - 3.0=100 HB3 GLU 56 - HG13 ILE 67 OK 43 91 - 47 - 2134/2.1=7, 2118/1.8=7...(19) HB ILE 67 - HD2 LYS 58 OK 32 84 - 39 - 9757/1.8=4, 2105=4...(16) HB3 GLU 110 - HG13 ILE 67 OK 18 95 - 19 - 2134/2.1=3, 2118/1.8=3...(7) HB ILE 67 - HD3 LYS 31 OK 15 84 - 18 - 2105=2, 2.1/2127=1...(4) HB ILE 67 - HD2 LYS 31 OK 15 84 - 18 - 2105=2, 2.1/2127=1...(4) HB ILE 23 - HG13 ILE 67 OK 15 59 - 25 - 2134/2.1=3, 2118/1.8=3...(7) HB VAL 29 - HG13 ILE 67 OK 14 100 - 14 - 2118/1.8=2, 2134/2.1=2...(5) HB3 GLU 56 - HD2 LYS 58 poor 8 71 - 12 - 1718/5.0=3, 1725/5.5=2 HB3 GLN 86 - HG13 ILE 67 lone 7 92 - 7 - 2134/2.1=1, 2118/1.8=1 HB3 GLU 110 - HD2 LYS 58 lone 6 76 - 7 - ~1816=1 HB ILE 67 - HB2 GLN 50 lone 5 82 - 7 - HB VAL 29 - HB2 GLN 50 lone 5 82 - 6 - HB3 GLU 56 - HB2 GLN 50 lone 5 69 - 7 - 1723/3.0=1 HB3 GLN 86 - HD3 LYS 31 lone 4 72 - 6 - HB3 GLN 86 - HD2 LYS 31 lone 4 72 - 6 - HB3 GLN 86 - HD2 LYS 58 lone 3 72 - 5 - HB VAL 76 - HG13 ILE 67 lone 3 70 - 4 - HB3 GLN 86 - HB2 GLN 50 lone 3 70 - 4 - HB3 GLU 56 - HD3 LYS 31 lone 2 71 - 2 - HB3 GLU 56 - HD2 LYS 31 lone 2 71 - 2 - HB ILE 23 - HD2 LYS 58 lone 2 44 - 4 - HB VAL 29 - HD2 LYS 58 lone 2 84 - 2 - HB3 GLU 110 - HD3 LYS 31 lone 1 75 - 1 - HB3 GLU 110 - HD2 LYS 31 lone 1 75 - 1 - HB VAL 29 - HD3 LYS 31 lone 1 84 - 1 - HB VAL 29 - HD2 LYS 31 lone 1 84 - 1 - HB3 GLU 110 - HB2 GLN 50 lone 1 73 - 1 - HB VAL 76 - HD2 LYS 58 lone 1 52 - 2 - HB ILE 23 - HD3 LYS 31 lone 1 43 - 2 - HB ILE 23 - HD2 LYS 31 lone 1 43 - 2 - HB ILE 23 - HB2 GLN 50 lone 1 42 - 2 - HB VAL 76 - HB2 GLN 50 lone 0 50 - 1 - HB VAL 76 - HD3 LYS 31 lone 0 51 - 1 - HB VAL 76 - HD2 LYS 31 lone 0 51 - 1 - Peak 2127 from cnoeabs.peaks (0.90, 1.60, 28.69 ppm; 3.07 A): 1 out of 30 assignments used, quality = 0.96: * QG2 ILE 67 + HG13 ILE 67 OK 96 100 - 96 - 3.2=89, 2135/2.1=20...(19) QG1 VAL 69 - HG13 ILE 67 OK 39 99 - 39 - 2135/2.1=8, 2119/1.8=7...(14) QG2 ILE 67 - HD2 LYS 58 OK 31 84 - 38 - 8427/1.8=4, 2113=4...(13) HG3 LYS 52 - HG13 ILE 67 OK 24 57 - 42 - 2119/1.8=5, 2135/2.1=4...(22) QG2 VAL 103 - HG13 ILE 67 OK 20 100 - 20 - 2119/1.8=3, 2135/2.1=3...(8) QG2 ILE 67 - HD3 LYS 31 OK 15 84 - 18 - 2113=2, 8427/3.0=1...(4) QG2 ILE 67 - HD2 LYS 31 OK 15 84 - 18 - 2113=2, 8427/3.0=1...(4) QG1 VAL 103 - HG13 ILE 67 OK 13 79 - 17 - 2119/1.8=2, 2135/2.1=2...(8) QG1 VAL 69 - HD2 LYS 58 OK 11 82 - 13 - 11217/1.8=3, 9804/3.0=2 HG3 LYS 52 - HD2 LYS 31 poor 8 42 - 20 - 1547/3.0=2, 1547/3.0=2...(6) HG3 LYS 52 - HD3 LYS 31 poor 8 42 - 20 - 1547/3.0=2, 1547/3.0=2...(6) QG1 VAL 69 - HD3 LYS 31 lone 8 82 - 9 - 11217/3.0=2 QG1 VAL 69 - HD2 LYS 31 lone 8 82 - 9 - 11217/3.0=2 HG3 LYS 52 - HD2 LYS 58 poor 6 42 - 14 - ~9552=1, ~10441=1 QG2 ILE 67 - HB2 GLN 50 lone 6 82 - 7 - QG1 VAL 69 - HB2 GLN 50 lone 5 80 - 7 - 2188/4.6=3 HD2 LYS 98 - HG13 ILE 67 lone 5 71 - 6 - QG2 VAL 103 - HD2 LYS 58 lone 4 84 - 4 - QG2 VAL 103 - HD2 LYS 31 lone 4 83 - 4 - QG2 VAL 103 - HD3 LYS 31 lone 4 83 - 4 - HD2 LYS 98 - HD2 LYS 58 lone 3 53 - 5 - QG1 VAL 103 - HD2 LYS 58 lone 2 60 - 4 - QG1 VAL 103 - HD3 LYS 31 lone 2 59 - 3 - QG1 VAL 103 - HD2 LYS 31 lone 2 59 - 3 - QG2 VAL 103 - HB2 GLN 50 lone 1 81 - 2 - HD2 LYS 98 - HB2 GLN 50 lone 1 52 - 2 - QG1 VAL 103 - HB2 GLN 50 lone 1 58 - 1 - HG3 LYS 52 - HB2 GLN 50 lone 1 41 - 1 - HD2 LYS 98 - HD2 LYS 31 lone 0 53 - 1 - HD2 LYS 98 - HD3 LYS 31 lone 0 53 - 1 - Peak 2128 from cnoeabs.peaks (1.25, 1.60, 28.69 ppm; 2.48 A): 1 out of 40 assignments used, quality = 1.00: * HG12 ILE 67 + HG13 ILE 67 OK 100 100 - 100 - 1.8=100 HG2 LYS 58 - HD2 LYS 58 OK 37 53 - 69 - 3.0=60, 1790/3.0=4...(13) HD2 LYS 52 - HG13 ILE 67 OK 30 100 - 30 - 2136/2.1=4, 2112/3.2=3...(11) HB ILE 61 - HD2 LYS 58 OK 28 66 - 43 - ~9551=4, 1910/3.6=3...(24) HG12 ILE 28 - HG13 ILE 67 OK 21 90 - 24 - 2136/2.1=3, 769=2...(10) HG12 ILE 67 - HD2 LYS 58 OK 21 84 - 25 - 2121=4, 2.1/2137=2...(9) HD2 LYS 52 - HD2 LYS 31 OK 15 83 - 18 - 1558/3.0=2, 1558/3.0=2, ~1569=1 HD2 LYS 52 - HD3 LYS 31 OK 15 83 - 18 - 1558/3.0=2, 1558/3.0=2, ~1569=1 HG13 ILE 23 - HG13 ILE 67 OK 14 93 - 15 - 2136/2.1=2, 2104/3.0=1 HG2 LYS 58 - HG13 ILE 67 OK 12 71 - 17 - 2136/2.1=2, 3.0/1821=1...(4) HB3 LEU 15 - HG13 ILE 67 poor 10 88 - 11 - 2136/2.1=1, ~9754=1 HB2 LEU 83 - HG13 ILE 67 lone 10 99 - 10 - 2136/2.1=1 HG12 ILE 67 - HD3 LYS 31 poor 9 84 - 11 - 2121=1 HG12 ILE 67 - HD2 LYS 31 poor 9 84 - 11 - 2121=1 HG2 LYS 58 - HD3 LYS 31 poor 9 53 - 17 - 1789/3.0=1, 3.0/1821=1 HG2 LYS 58 - HD2 LYS 31 poor 9 53 - 17 - 1789/3.0=1, 3.0/1821=1 HB2 LEU 83 - HD2 LYS 58 poor 9 81 - 11 - 10548/1.8=1, ~10544=1 HB ILE 61 - HG13 ILE 67 poor 9 85 - 10 - 2136/2.1=1 HG12 ILE 28 - HD2 LYS 58 poor 9 70 - 12 - 769=1, 1.8/777=1 HD2 LYS 52 - HD2 LYS 58 lone 8 84 - 9 - ~10441=1 HB3 LEU 15 - HD2 LYS 58 lone 7 69 - 10 - ~9551=2, 3.1/9396=1, ~9549=1 HG2 LYS 58 - HB2 GLN 50 lone 5 52 - 10 - HG12 ILE 67 - HB2 GLN 50 lone 4 82 - 5 - HG12 ILE 28 - HB2 GLN 50 lone 4 68 - 6 - HG12 ILE 28 - HD2 LYS 31 lone 4 69 - 5 - HG12 ILE 28 - HD3 LYS 31 lone 4 69 - 5 - HB2 LEU 83 - HD3 LYS 31 lone 3 81 - 4 - HB2 LEU 83 - HD2 LYS 31 lone 3 81 - 4 - HB2 LEU 83 - HB2 GLN 50 lone 3 79 - 4 - HB ILE 61 - HD2 LYS 31 lone 2 65 - 3 - HB ILE 61 - HD3 LYS 31 lone 2 65 - 3 - HG13 ILE 23 - HD2 LYS 58 lone 1 73 - 2 - HB ILE 61 - HB2 GLN 50 lone 1 64 - 2 - HD2 LYS 52 - HB2 GLN 50 lone 1 82 - 1 - HG13 ILE 23 - HB2 GLN 50 lone 1 71 - 1 - HB3 LEU 15 - HD3 LYS 31 lone 1 68 - 1 - HB3 LEU 15 - HD2 LYS 31 lone 1 68 - 1 - HG13 ILE 23 - HD3 LYS 31 lone 1 73 - 1 - HG13 ILE 23 - HD2 LYS 31 lone 1 73 - 1 - HB3 LEU 15 - HB2 GLN 50 lone 0 66 - 1 - Peak 2129 from cnoeabs.peaks (1.60, 1.60, 28.69 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG13 ILE 67 + HG13 ILE 67 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 69 69 - 100 HD2 LYS 31 + HD2 LYS 31 OK 64 64 - 100 HD3 LYS 31 + HD3 LYS 31 OK 64 64 - 100 HB2 GLN 50 + HB2 GLN 50 OK 61 61 - 100 Peak 2130 from cnoeabs.peaks (0.80, 1.60, 28.69 ppm; 2.75 A): 2 out of 75 assignments used, quality = 1.00: * QD1 ILE 67 + HG13 ILE 67 OK 100 100 - 100 - 2.1=100 QD2 LEU 36 + HD2 LYS 58 OK 47 81 - 58 - 10874/1.8=9, ~10873=7...(25) HG2 LYS 52 - HG13 ILE 67 OK 37 99 - 37 - 2122/1.8=4, 2114/3.2=3...(18) QG2 ILE 28 - HG13 ILE 67 OK 28 93 - 31 - 2122/1.8=3, 761=2...(17) QD1 ILE 67 - HD2 LYS 58 OK 28 84 - 33 - 2137=4, 8431/1.8=4...(12) QG2 VAL 69 - HG13 ILE 67 OK 25 90 - 29 - 2186/3.2=3, 2.1/2127=3...(10) HB3 LEU 55 - HG13 ILE 67 OK 22 73 - 30 - 2122/1.8=3, ~8429=2...(15) QG2 ILE 23 - HG13 ILE 67 OK 21 100 - 21 - 2122/1.8=2, 2106/3.0=2...(8) HB3 LEU 55 - HD2 LYS 58 OK 18 55 - 33 - 9552/1.8=2, ~9565=2...(16) QD2 LEU 36 - HG13 ILE 67 OK 16 99 - 16 - 2122/1.8=2, ~8428=1...(4) HG2 LYS 52 - HD2 LYS 31 OK 15 82 - 18 - ~1547=1, 1536/3.0=1, 1536/3.0=1 HG2 LYS 52 - HD3 LYS 31 OK 15 82 - 18 - ~1547=1, 1536/3.0=1, 1536/3.0=1 QD1 ILE 67 - HD3 LYS 31 OK 13 84 - 15 - 2137=2, 2137/1.8=1, 8431/3.0=1 QD1 ILE 67 - HD2 LYS 31 OK 13 84 - 15 - 2137=2, 2137/1.8=1, 8431/3.0=1 QG2 ILE 28 - HD2 LYS 58 OK 13 73 - 17 - 761=1, 9552/1.8=1...(4) QD1 ILE 11 - HB2 GLN 50 OK 12 49 - 25 - 189/1.8=3, ~181=2...(12) QD2 LEU 36 - HD2 LYS 31 OK 12 80 - 15 - 10874/3.0=2, 10872/1.8=1...(5) QD2 LEU 36 - HD3 LYS 31 OK 12 80 - 15 - 10874/3.0=2, 10872/1.8=1...(5) QD1 ILE 11 - HG13 ILE 67 OK 11 68 - 16 - ~10288=2, ~8766=1...(4) HG2 LYS 52 - HD2 LYS 58 OK 11 82 - 13 - 9552/1.8=1 HG LEU 15 - HG13 ILE 67 poor 8 57 - 14 - ~8429=2, ~9754=2...(4) QG2 ILE 28 - HB2 GLN 50 poor 8 71 - 11 - QG2 ILE 90 - HG13 ILE 67 lone 8 92 - 8 - QD1 ILE 11 - HD2 LYS 31 poor 7 50 - 14 - 2.1/179=1 QD1 ILE 11 - HD3 LYS 31 poor 7 50 - 14 - 2.1/179=1 QD2 LEU 36 - HB2 GLN 50 lone 6 79 - 8 - 10351/3.0=1 HG LEU 15 - HD2 LYS 58 poor 6 42 - 15 - ~9551=3, ~9549=2...(5) QG2 VAL 69 - HD2 LYS 58 lone 6 70 - 9 - ~11217=1, 9805/3.0=1 QD1 ILE 67 - HB2 GLN 50 lone 6 82 - 7 - QG2 VAL 69 - HD2 LYS 31 lone 6 69 - 8 - QG2 VAL 69 - HD3 LYS 31 lone 6 69 - 8 - HB3 LEU 55 - HB2 GLN 50 poor 6 53 - 10 - QG2 ILE 28 - HD3 LYS 31 lone 5 73 - 7 - QG2 ILE 28 - HD2 LYS 31 lone 5 73 - 7 - QG2 ILE 23 - HD2 LYS 58 lone 4 84 - 4 - QD1 ILE 11 - HD2 LYS 58 lone 4 50 - 7 - QG2 VAL 69 - HB2 GLN 50 lone 4 68 - 5 - 2182/4.6=2 QG2 ILE 90 - HD3 LYS 31 lone 3 72 - 5 - QG2 ILE 90 - HD2 LYS 31 lone 3 72 - 5 - HB3 LEU 55 - HD3 LYS 31 lone 3 55 - 6 - HB3 LEU 55 - HD2 LYS 31 lone 3 55 - 6 - QD1 LEU 109 - HD2 LYS 58 lone 3 42 - 7 - QG2 ILE 90 - HD2 LYS 58 lone 3 72 - 4 - QG2 VAL 102 - HG13 ILE 67 lone 3 61 - 4 - QG2 VAL 6 - HD2 LYS 58 lone 2 47 - 5 - ~1816=1 QG2 ILE 23 - HD2 LYS 31 lone 2 84 - 2 - QG2 ILE 23 - HD3 LYS 31 lone 2 84 - 2 - QD1 LEU 17 - HG13 ILE 67 lone 2 68 - 3 - HB2 LYS 84 - HD2 LYS 58 lone 2 47 - 4 - HG2 LYS 52 - HB2 GLN 50 lone 2 80 - 2 - QG2 ILE 23 - HB2 GLN 50 lone 2 82 - 2 - HB2 LYS 84 - HG13 ILE 67 lone 1 63 - 2 - QD1 LEU 17 - HD2 LYS 58 lone 1 50 - 3 - QG2 ILE 90 - HB2 GLN 50 lone 1 70 - 2 - QG2 VAL 102 - HB2 GLN 50 lone 1 44 - 2 - HG LEU 15 - HD3 LYS 31 lone 1 42 - 2 - HG LEU 15 - HD2 LYS 31 lone 1 42 - 2 - QD1 LEU 17 - HB2 GLN 50 lone 1 49 - 1 - QD1 LEU 109 - HG13 ILE 67 lone 1 57 - 1 - QD1 LEU 17 - HD2 LYS 31 lone 1 50 - 1 - QD1 LEU 17 - HD3 LYS 31 lone 1 50 - 1 - HB2 LYS 84 - HD3 LYS 31 lone 1 47 - 1 - HB2 LYS 84 - HD2 LYS 31 lone 1 47 - 1 - QG2 VAL 6 - HG13 ILE 67 lone 0 63 - 1 - QG2 VAL 6 - HD3 LYS 31 lone 0 47 - 1 - QG2 VAL 6 - HD2 LYS 31 lone 0 47 - 1 - QD1 LEU 109 - HB2 GLN 50 lone 0 41 - 1 - QG2 VAL 102 - HD2 LYS 58 lone 0 45 - 1 - HG LEU 15 - HB2 GLN 50 lone 0 41 - 1 - QG2 VAL 102 - HD2 LYS 31 lone 0 45 - 1 - QG2 VAL 102 - HD3 LYS 31 lone 0 45 - 1 - HB2 LYS 84 - HB2 GLN 50 lone 0 45 - 1 - QG2 VAL 6 - HB2 GLN 50 lone 0 45 - 0 - QD1 LEU 109 - HD2 LYS 31 lone 0 42 - 0 - QD1 LEU 109 - HD3 LYS 31 lone 0 42 - 0 - Peak 2131 from cnoeabs.peaks (7.59, 1.60, 28.69 ppm; 4.27 A): 4 out of 30 assignments used, quality = 0.94: * H ASN 68 + HG13 ILE 67 OK 79 100 - 79 - 6895/3.0=24, 2115/3.2=21...(15) H ARG 44 + HG13 ILE 67 OK 43 100 - 43 - 2139/2.1=9, 2123/1.8=8...(8) H ARG 44 + HD2 LYS 58 OK 30 84 - 35 - 10901/3.0=5, 6527/3.0=4...(14) H GLN 49 + HG13 ILE 67 OK 26 87 - 30 - 2139/2.1=6, 2123/1.8=6...(8) H ASN 68 - HD2 LYS 58 OK 23 84 - 28 - 9760/1.8=4, 6898=3...(8) H ARG 44 - HD3 LYS 31 OK 21 84 - 25 - 6526/1.8=3, 6532=3...(10) H ARG 44 - HD2 LYS 31 OK 21 84 - 25 - 6526/1.8=3, 6532=3...(10) H ASN 68 - HD2 LYS 31 OK 13 84 - 16 - 9760/3.0=2, 6898=2...(6) H ASN 68 - HD3 LYS 31 OK 13 84 - 16 - 9760/3.0=2, 6898=2...(6) H GLN 49 - HB2 GLN 50 OK 13 65 - 20 - 9351/4.0=10, 9368/3.0=5...(4) H ASN 68 - HB2 GLN 50 OK 10 82 - 13 - 6905/4.6=4, 8320/4.0=1, 6898=1 H GLN 86 - HG13 ILE 67 OK 10 70 - 14 - 2107/3.0=3, 2139/2.1=2...(5) H ARG 44 - HB2 GLN 50 poor 9 82 - 10 - 4.7/6542=2, 6532=1, 3.0/1253=1 HD21 ASN 78 - HG13 ILE 67 lone 6 77 - 8 - 2139/2.1=1, 2123/1.8=1 HD21 ASN 78 - HD2 LYS 58 lone 5 58 - 9 - 7124/3.0=2, ~7130=1, ~1823=1 H GLN 86 - HB2 GLN 50 lone 5 50 - 9 - 8320/4.0=4, 10021/3.0=3 H GLN 86 - HD2 LYS 31 lone 5 51 - 9 - ~868=1, ~857=1 H GLN 86 - HD3 LYS 31 lone 5 51 - 9 - ~868=1, ~857=1 H GLN 49 - HD2 LYS 58 lone 4 67 - 6 - 4.6/6590=2 H GLN 49 - HD3 LYS 31 lone 3 67 - 4 - 4.6/6590=1 H GLN 49 - HD2 LYS 31 lone 3 67 - 4 - 4.6/6590=1 HE21 GLN 19 - HG13 ILE 67 lone 2 63 - 4 - H GLN 86 - HD2 LYS 58 lone 2 52 - 4 - HD21 ASN 78 - HD2 LYS 31 lone 2 58 - 3 - HD21 ASN 78 - HD3 LYS 31 lone 2 58 - 3 - HD21 ASN 78 - HB2 GLN 50 lone 1 56 - 3 - 8320/4.0=1 HE21 GLN 19 - HB2 GLN 50 lone 1 45 - 2 - HE21 GLN 19 - HD3 LYS 31 lone 1 47 - 2 - HE21 GLN 19 - HD2 LYS 31 lone 1 47 - 2 - HE21 GLN 19 - HD2 LYS 58 lone 1 47 - 1 - Peak 2132 from cnoeabs.peaks (8.54, 0.80, 12.36 ppm; 3.31 A): 3 out of 6 assignments used, quality = 0.94: * H ILE 67 + QD1 ILE 67 OK 80 100 - 80 - 5.0=29, 3.0/2133=13...(22) H GLU 56 + QD1 ILE 67 OK 58 100 - 59 - 2116/2.1=9, 3.0/2133=7...(22) H ILE 28 + QD1 ILE 67 OK 35 91 - 39 - 2116/2.1=6, 6360=4...(13) H VAL 14 - QD1 ILE 67 OK 24 100 - 24 - 2116/2.1=3, 2108/3.1=2...(9) H ASP 46 - QD1 ILE 67 OK 12 84 - 14 - 2116/2.1=2, 2108/3.1=2...(5) H SER 9 - QD1 ILE 67 OK 11 71 - 16 - 4.0/9750=2, 4.0/9750=2...(5) Peak 2133 from cnoeabs.peaks (3.56, 0.80, 12.36 ppm; 3.11 A): 4 out of 6 assignments used, quality = 0.94: * HA ILE 67 + QD1 ILE 67 OK 83 100 - 83 - 4.2=42, 3.2/2135=15...(23) HA GLU 56 + QD1 ILE 67 OK 48 94 - 52 - 2117/2.1=8, 2109/3.1=6...(21) HB3 TRP 60 + QD1 ILE 67 OK 18 98 - 18 - 2117/2.1=3, 2109/3.1=3...(7) HA TRP 48 + QD1 ILE 67 OK 17 94 - 19 - 9328/10468=4, 2117/2.1=2...(6) HA THR 74 - QD1 ILE 67 lone 8 94 - 8 - 2117/2.1=1 HD2 PRO 43 - QD1 ILE 67 lone 5 70 - 8 - Peak 2134 from cnoeabs.peaks (1.81, 0.80, 12.36 ppm; 2.89 A): 2 out of 7 assignments used, quality = 0.94: * HB ILE 67 + QD1 ILE 67 OK 90 100 - 90 - 3.2=72, 2.1/2135=19...(21) HB3 GLU 56 + QD1 ILE 67 OK 40 91 - 44 - 2118/2.1=6, 3.0/2133=6...(19) HB3 GLU 110 - QD1 ILE 67 OK 17 95 - 18 - 2118/2.1=2, 3.0/10469=2...(5) HB ILE 23 - QD1 ILE 67 OK 14 59 - 24 - 614=2, 2118/2.1=2...(9) HB VAL 29 - QD1 ILE 67 OK 12 100 - 12 - 2118/2.1=2, 2110/3.1=2...(5) HB3 GLN 86 - QD1 ILE 67 lone 7 92 - 7 - HB VAL 76 - QD1 ILE 67 lone 3 70 - 5 - Peak 2135 from cnoeabs.peaks (0.90, 0.80, 12.36 ppm; 2.40 A): 4 out of 6 assignments used, quality = 0.86: * QG2 ILE 67 + QD1 ILE 67 OK 74 100 - 74 - 3.1=47, 2.1/2134=10...(20) QG1 VAL 69 + QD1 ILE 67 OK 31 99 - 31 - 2191=6, 2119/2.1=4...(10) HG3 LYS 52 + QD1 ILE 67 OK 16 57 - 28 - 2.9/2136=3, 2.9/8431=3...(10) QG2 VAL 103 + QD1 ILE 67 OK 11 100 - 11 - 2119/2.1=2, 2103/3.2=1 QG1 VAL 103 - QD1 ILE 67 lone 7 79 - 9 - 2119/2.1=1 HD2 LYS 98 - QD1 ILE 67 lone 4 71 - 5 - Peak 2136 from cnoeabs.peaks (1.25, 0.80, 12.36 ppm; 2.57 A): 1 out of 8 assignments used, quality = 1.00: * HG12 ILE 67 + QD1 ILE 67 OK 100 100 - 100 - 2.1=100 HD2 LYS 52 - QD1 ILE 67 OK 37 100 - 37 - 1.8/8428=4, 2112/3.1=3...(12) HG12 ILE 28 - QD1 ILE 67 OK 23 90 - 26 - 770=3, 1.8/778=2...(12) HG13 ILE 23 - QD1 ILE 67 OK 17 93 - 18 - 638=2, 2112/3.1=1...(7) HG2 LYS 58 - QD1 ILE 67 OK 13 71 - 19 - 3.0/8431=2, 3.0/2137=1...(5) HB2 LEU 83 - QD1 ILE 67 OK 13 99 - 13 - 3.1/10570=2, 3.0/9750=1 HB3 LEU 15 - QD1 ILE 67 OK 12 88 - 13 - 3.1/8429=2, ~9754=1, 2112/3.1=1 HB ILE 61 - QD1 ILE 67 poor 9 85 - 11 - 2.1/9616=2, 3.2/8374=1 Peak 2137 from cnoeabs.peaks (1.60, 0.80, 12.36 ppm; 2.56 A): 1 out of 17 assignments used, quality = 1.00: * HG13 ILE 67 + QD1 ILE 67 OK 100 100 - 100 - 2.1=100 HB2 LEU 70 - QD1 ILE 67 OK 42 99 - 43 - 3.1/10468=7, 3.1/8429=7...(17) HB2 LEU 55 - QD1 ILE 67 OK 30 100 - 30 - 3.1/8429=5, 2121/2.1=2...(11) HB2 ARG 66 - QD1 ILE 67 OK 26 99 - 26 - 2.9/11166=4, 2.9/8428=3...(8) HB ILE 28 - QD1 ILE 67 OK 25 90 - 28 - 754=3, 755/2.1=3...(9) HD2 LYS 58 - QD1 ILE 67 OK 25 88 - 28 - 1.8/8431=3, 3.0/11166=3...(11) HB3 LYS 13 - QD1 ILE 67 OK 14 100 - 14 - 1.8/11166=3, 3.0/8428=1...(4) HD2 LYS 31 - QD1 ILE 67 OK 11 84 - 12 - HD3 LYS 31 - QD1 ILE 67 OK 11 84 - 12 - HB ILE 11 - QD1 ILE 67 poor 10 71 - 13 - HG LEU 36 - QD1 ILE 67 poor 9 73 - 12 - 2.1/8428=2 QB ALA 62 - QD1 ILE 67 lone 9 90 - 10 - 10459/8441=2, 8392/8407=1 HB2 ARG 44 - QD1 ILE 67 lone 7 88 - 8 - 3.9/2139=2 HG2 ARG 44 - QD1 ILE 67 lone 7 85 - 8 - 5.1/2139=1 HG3 ARG 44 - QD1 ILE 67 lone 7 82 - 8 - 5.1/2139=1 HB2 GLN 50 - QD1 ILE 67 lone 5 82 - 6 - HG13 ILE 77 - QD1 ILE 67 lone 4 85 - 4 - Peak 2138 from cnoeabs.peaks (0.80, 0.80, 12.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 67 + QD1 ILE 67 OK 100 100 - 100 Peak 2139 from cnoeabs.peaks (7.59, 0.80, 12.36 ppm; 4.20 A): 4 out of 6 assignments used, quality = 0.93: * H ASN 68 + QD1 ILE 67 OK 82 100 - 82 - 6895/3.2=22, 2115/3.1=20...(19) H ARG 44 + QD1 ILE 67 OK 39 100 - 39 - 2123/2.1=8, 2115/3.1=7...(10) H GLN 49 + QD1 ILE 67 OK 27 87 - 31 - 2123/2.1=5, 2107/3.2=4...(10) H GLN 86 + QD1 ILE 67 OK 11 70 - 15 - 2107/3.2=2, 2123/2.1=2...(6) HD21 ASN 78 - QD1 ILE 67 lone 6 77 - 7 - 2123/2.1=1 HE21 GLN 19 - QD1 ILE 67 lone 2 63 - 4 - Peak 2140 from cnoeabs.peaks (7.59, 4.51, 56.73 ppm; 3.12 A): 1 out of 12 assignments used, quality = 1.00: * H ASN 68 + HA ASN 68 OK 100 100 - 100 - 3.0=100 H ARG 44 - HA ASN 68 OK 20 100 - 21 - 6924/3.6=4, 10901/3.0=3...(8) H ASN 68 - HA ASP 65 OK 11 40 - 29 - 6891/3.6=8, 6890=7...(8) H GLN 49 - HA ASN 68 lone 5 87 - 6 - 6924/3.6=2 HE21 GLN 19 - HA ASN 68 lone 3 63 - 5 - H GLN 86 - HA ASN 68 lone 2 70 - 3 - HD21 ASN 78 - HA ASN 68 lone 2 77 - 2 - H ARG 44 - HA ASP 65 lone 1 40 - 3 - 9695/4.6=1 H GLN 49 - HA ASP 65 lone 1 30 - 3 - H GLN 86 - HA ASP 65 lone 0 22 - 1 - HE21 GLN 19 - HA ASP 65 lone 0 20 - 1 - HD21 ASN 78 - HA ASP 65 lone 0 25 - 1 - Peak 2141 from cnoeabs.peaks (4.51, 4.51, 56.73 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HA ASN 68 + HA ASN 68 OK 100 100 - 100 HA ASP 65 - HA ASP 65 OK 19 19 - 100 Peak 2142 from cnoeabs.peaks (3.00, 4.51, 56.73 ppm; 2.59 A): 2 out of 18 assignments used, quality = 0.96: HB3 ASN 68 + HA ASN 68 OK 79 100 - 79 - 3.0=63, 1.8/2160=10...(12) * HB2 ASN 68 + HA ASN 68 OK 79 100 - 79 - 3.0=63, 1.8/2160=10...(12) HB2 PHE 99 - HA ASN 68 OK 11 95 - 11 - 1.8/2149=5 HD3 ARG 44 - HA ASN 68 poor 8 70 - 11 - 1.8/2148=3, 3.5/3500=1 HD2 ARG 44 - HA ASN 68 poor 7 68 - 11 - 1.8/2148=3, 3.5/3500=1 HB2 ASN 68 - HA ASP 65 poor 7 40 - 17 - 2158=3, 1.8/2150=2...(8) HB3 ASN 68 - HA ASP 65 poor 7 40 - 17 - 2158=3, 1.8/2150=2...(8) HB2 TRP 60 - HA ASN 68 lone 5 61 - 9 - 1.8/1890=2, 1880=2 HE3 LYS 58 - HA ASN 68 lone 5 100 - 5 - 6901/3.0=1 HB3 PHE 41 - HA ASN 68 lone 2 87 - 2 - HB2 TRP 60 - HA ASP 65 lone 1 19 - 7 - 1.8/1890=1 HB3 HIS 7 - HA ASN 68 lone 1 59 - 2 - 1.8/2149=1 HE3 LYS 58 - HA ASP 65 lone 1 40 - 2 - HB2 PHE 99 - HA ASP 65 lone 1 35 - 2 - HB3 PHE 41 - HA ASP 65 lone 1 30 - 2 - HD3 ARG 44 - HA ASP 65 lone 0 22 - 1 - HD2 ARG 44 - HA ASP 65 lone 0 21 - 1 - HB3 HIS 7 - HA ASP 65 lone 0 18 - 0 - Peak 2143 from cnoeabs.peaks (3.00, 4.51, 56.73 ppm; 2.59 A): 2 out of 18 assignments used, quality = 0.96: * HB3 ASN 68 + HA ASN 68 OK 79 100 - 79 - 3.0=63, 1.8/2160=10...(12) HB2 ASN 68 + HA ASN 68 OK 79 100 - 79 - 3.0=63, 1.8/2160=10...(12) HB2 PHE 99 - HA ASN 68 OK 11 95 - 11 - 1.8/2149=5 HD3 ARG 44 - HA ASN 68 poor 8 70 - 11 - 1.8/2148=3, 3.5/3500=1 HD2 ARG 44 - HA ASN 68 poor 7 68 - 11 - 1.8/2148=3, 3.5/3500=1 HB2 ASN 68 - HA ASP 65 poor 7 40 - 17 - 2158=3, 1.8/2150=2...(8) HB3 ASN 68 - HA ASP 65 poor 7 40 - 17 - 2158=3, 1.8/2150=2...(8) HB2 TRP 60 - HA ASN 68 lone 5 61 - 9 - 1.8/1890=2, 1880=2 HE3 LYS 58 - HA ASN 68 lone 5 100 - 5 - 6901/3.0=1 HB3 PHE 41 - HA ASN 68 lone 2 87 - 2 - HB2 TRP 60 - HA ASP 65 lone 1 19 - 7 - 1.8/1890=1 HB3 HIS 7 - HA ASN 68 lone 1 59 - 2 - 1.8/2149=1 HE3 LYS 58 - HA ASP 65 lone 1 40 - 2 - HB2 PHE 99 - HA ASP 65 lone 1 35 - 2 - HB3 PHE 41 - HA ASP 65 lone 1 30 - 2 - HD3 ARG 44 - HA ASP 65 lone 0 22 - 1 - HD2 ARG 44 - HA ASP 65 lone 0 21 - 1 - HB3 HIS 7 - HA ASP 65 lone 0 18 - 0 - Peak 2144 from cnoeabs.peaks (7.05, 4.51, 56.73 ppm; 4.33 A): 1 out of 16 assignments used, quality = 0.99: * HD21 ASN 68 + HA ASN 68 OK 99 100 - 99 - 4.4=92, 1.7/2145=33...(14) QD PHE 10 - HA ASN 68 OK 35 98 - 36 - 11047=5, 6928/3.6=5...(11) QE PHE 99 - HA ASN 68 OK 29 100 - 29 - 4.5/2149=6, 6928/3.6=4...(10) HE22 GLN 72 - HA ASN 68 OK 19 100 - 19 - 6928/3.6=5, 6918/4.4=3...(7) QE PHE 40 - HA ASN 68 OK 12 99 - 12 - 2.2/10771=3, 6928/3.6=2 QD PHE 10 - HA ASP 65 OK 11 37 - 30 - 10728/3.0=6, 5510/3.0=4...(13) HD21 ASN 68 - HA ASP 65 OK 10 40 - 26 - 9771/3.0=4, 6909=4...(7) HH2 TRP 48 - HA ASN 68 lone 8 90 - 8 - 6928/3.6=2, 9778/3.0=1 QE PHE 40 - HA ASP 65 poor 7 38 - 18 - 2.2/10771=5, ~5556=3...(6) HZ PHE 40 - HA ASN 68 lone 5 68 - 7 - 3.8/10771=2 HE21 GLN 81 - HA ASN 68 lone 5 79 - 6 - QE PHE 99 - HA ASP 65 lone 3 39 - 8 - ~10845=2, ~11106=1 HE22 GLN 72 - HA ASP 65 lone 3 39 - 7 - 7019/3.0=2, ~7011=1 HE21 GLN 81 - HA ASP 65 lone 2 26 - 6 - 10976/3.0=1 HZ PHE 40 - HA ASP 65 lone 2 21 - 7 - 3.8/10771=4, 5.8/2017=1 HH2 TRP 48 - HA ASP 65 lone 1 31 - 3 - Peak 2145 from cnoeabs.peaks (7.99, 4.51, 56.73 ppm; 3.99 A): 2 out of 8 assignments used, quality = 0.94: * HD22 ASN 68 + HA ASN 68 OK 93 100 - 93 - 4.4=72, 6904/3.0=21...(12) H GLY 32 + HA ASN 68 OK 11 99 - 11 - 6904/3.0=4, 2156/3.0=1...(4) HD22 ASN 68 - HA ASP 65 poor 9 40 - 23 - 6915=5, 1.7/6909=3...(7) H GLN 96 - HA ASN 68 lone 3 85 - 4 - 6904/3.0=1 HD22 ASN 85 - HA ASN 68 lone 2 93 - 2 - H GLY 32 - HA ASP 65 lone 1 38 - 3 - 6407/4.6=1 H GLN 96 - HA ASP 65 lone 0 29 - 1 - HD22 ASN 85 - HA ASP 65 lone 0 33 - 1 - Peak 2146 from cnoeabs.peaks (7.68, 4.51, 56.73 ppm; 3.63 A): 1 out of 14 assignments used, quality = 1.00: * H VAL 69 + HA ASN 68 OK 100 100 - 100 - 3.6=100 H LEU 51 - HA ASN 68 OK 17 98 - 18 - 6905/3.0=5, 9780/4.4=3...(6) QD PHE 79 - HA ASN 68 OK 13 100 - 13 - 6905/3.0=3, 10841/4.4=2...(6) H TYR 39 - HA ASN 68 OK 12 81 - 15 - 6472=2, 6905/3.0=2...(8) H VAL 69 - HA ASP 65 poor 8 40 - 21 - 6920=5, 4.0/9801=3...(7) H LYS 84 - HA ASN 68 lone 6 85 - 7 - 6905/3.0=2 HE3 TRP 16 - HA ASN 68 lone 6 100 - 5 - 6905/3.0=1 H GLU 94 - HA ASN 68 lone 3 63 - 4 - 6905/3.0=1 H TYR 39 - HA ASP 65 lone 2 27 - 7 - 4.6/6480=2 QD PHE 79 - HA ASP 65 lone 2 40 - 4 - H LEU 51 - HA ASP 65 lone 1 37 - 4 - H LYS 84 - HA ASP 65 lone 1 29 - 2 - HE3 TRP 16 - HA ASP 65 lone 1 40 - 1 - H GLU 94 - HA ASP 65 lone 0 20 - 1 - Peak 2147 from cnoeabs.peaks (8.94, 4.51, 56.73 ppm; 4.04 A): 3 out of 8 assignments used, quality = 0.72: * H ASN 71 + HA ASN 68 OK 59 100 - 59 - 6956=18, 4.1/2149=15...(10) H ILE 11 + HA ASN 68 OK 20 81 - 25 - 6935/3.6=6, 4.7/10471=4...(8) H GLY 30 + HA ASN 68 OK 14 100 - 14 - 6935/3.6=5, 4.6/10471=3 H ALA 24 - HA ASN 68 lone 9 92 - 10 - 6935/3.6=2, 2.9/8146=2 H ASN 71 - HA ASP 65 poor 5 40 - 14 - 6956=2, 9850/3.0=2 H ILE 11 - HA ASP 65 lone 3 27 - 10 - 6083/3.0=3, 4.6/2017=1 H ALA 24 - HA ASP 65 lone 2 33 - 7 - 2.9/8146=2, 3.0/8954=1 H GLY 30 - HA ASP 65 lone 1 40 - 3 - Peak 2148 from cnoeabs.peaks (2.94, 4.51, 56.73 ppm; 2.95 A): 4 out of 22 assignments used, quality = 0.53: * HB2 ASN 71 + HA ASN 68 OK 35 100 - 35 - 1.8/2149=15, 2255=7...(7) HB2 TRP 60 + HA ASN 68 OK 11 92 - 12 - 1880=3, 1.8/1890=3, ~6894=1 HD2 ARG 44 + HA ASN 68 OK 10 88 - 12 - 3.5/3500=2, 1.8/2143=1...(5) HD3 ARG 44 + HA ASN 68 OK 10 87 - 12 - 3.5/3500=2, 1.8/2143=1...(5) HE2 LYS 52 - HA ASN 68 lone 6 100 - 6 - 1.8/9425=1, ~6897=1 HB2 TRP 60 - HA ASP 65 poor 4 33 - 11 - 1879/3.0=2, 1880=2...(5) HE3 LYS 31 - HA ASN 68 lone 2 100 - 2 - HE2 LYS 31 - HA ASN 68 lone 2 100 - 2 - HB2 ASN 71 - HA ASP 65 lone 2 40 - 5 - HE2 LYS 52 - HA ASP 65 lone 1 40 - 4 - 9437/3.6=2 HB3 ASP 82 - HA ASN 68 lone 1 100 - 1 - HB3 PHE 104 - HA ASN 68 lone 1 99 - 1 - HB2 PHE 104 - HA ASN 68 lone 1 98 - 1 - HB3 ASP 82 - HA ASP 65 lone 1 40 - 3 - HE3 LYS 31 - HA ASP 65 lone 1 40 - 1 - HE2 LYS 31 - HA ASP 65 lone 1 40 - 1 - HB3 HIS 111 - HA ASN 68 lone 0 100 - 0 - HD2 ARG 44 - HA ASP 65 lone 0 31 - 1 - HD3 ARG 44 - HA ASP 65 lone 0 30 - 1 - HB3 PHE 104 - HA ASP 65 lone 0 38 - 1 - HB2 PHE 104 - HA ASP 65 lone 0 37 - 1 - HB3 HIS 111 - HA ASP 65 lone 0 40 - 0 - Peak 2149 from cnoeabs.peaks (3.11, 4.51, 56.73 ppm; 3.36 A): 2 out of 10 assignments used, quality = 0.51: * HB3 ASN 71 + HA ASN 68 OK 41 100 - 41 - 1.8/2148=15, 2263=8...(8) HB3 PHE 99 + HA ASN 68 OK 17 100 - 17 - 3801/3.0=3, 3801/3.0=3...(6) HB3 ASN 87 - HA ASN 68 lone 7 100 - 7 - 2263=2, 2259/2148=1 HB2 HIS 7 - HA ASN 68 lone 4 100 - 4 - 3160/2148=1 HB3 ASN 71 - HA ASP 65 lone 3 40 - 6 - HB2 TRP 16 - HA ASN 68 lone 2 87 - 2 - HB3 PHE 99 - HA ASP 65 lone 2 39 - 4 - HB3 ASN 87 - HA ASP 65 lone 1 40 - 1 - HB2 HIS 7 - HA ASP 65 lone 0 39 - 1 - HB2 TRP 16 - HA ASP 65 lone 0 30 - 1 - Peak 2150 from cnoeabs.peaks (4.55, 3.00, 38.47 ppm; 2.82 A): 4 out of 14 assignments used, quality = 0.89: HA ASN 68 + HB2 ASN 68 OK 55 61 - 90 - 3.0=82, 3.0/6902=9...(12) HA ASN 68 + HB3 ASN 68 OK 55 61 - 90 - 3.0=82, 3.0/6902=9...(12) HA ASP 65 + HB3 ASN 68 OK 27 100 - 27 - 2010=5, 2010/1.8=4...(9) * HA ASP 65 + HB2 ASN 68 OK 27 100 - 27 - 2010=5, 2010/1.8=4...(9) HA TRP 60 - HB2 ASN 68 lone 6 63 - 10 - 1871/1.8=1 HA TRP 60 - HB3 ASN 68 lone 6 63 - 10 - 1871/1.8=1 HA ASP 18 - HB2 ASN 68 lone 5 100 - 5 - 2010=1 HA ASP 18 - HB3 ASN 68 lone 5 100 - 5 - 2010=1 HA TYR 39 - HB2 ASN 68 lone 5 88 - 6 - HA TYR 39 - HB3 ASN 68 lone 5 88 - 6 - HA ILE 11 - HB2 ASN 68 lone 4 88 - 5 - 6920/4.4=2 HA ILE 11 - HB3 ASN 68 lone 4 88 - 5 - 6920/4.4=2 HA ALA 45 - HB2 ASN 68 lone 3 68 - 4 - HA ALA 45 - HB3 ASN 68 lone 3 68 - 4 - Peak 2151 from cnoeabs.peaks (7.59, 3.00, 38.47 ppm; 2.71 A): 4 out of 12 assignments used, quality = 0.94: * H ASN 68 + HB2 ASN 68 OK 69 100 - 69 - 3.8=36, 6902/1.8=13...(15) H ASN 68 + HB3 ASN 68 OK 69 100 - 69 - 3.8=36, 6902/1.8=13...(15) H ARG 44 + HB3 ASN 68 OK 19 100 - 19 - 2140/3.0=3, 10901/1.8=2...(8) H ARG 44 + HB2 ASN 68 OK 19 100 - 19 - 2140/3.0=3, 10901/1.8=2...(8) H GLN 49 - HB3 ASN 68 lone 3 87 - 4 - 6924/4.4=1 H GLN 49 - HB2 ASN 68 lone 3 87 - 4 - 6924/4.4=1 HE21 GLN 19 - HB2 ASN 68 lone 2 63 - 3 - HE21 GLN 19 - HB3 ASN 68 lone 2 63 - 3 - H GLN 86 - HB2 ASN 68 lone 1 70 - 2 - H GLN 86 - HB3 ASN 68 lone 1 70 - 2 - HD21 ASN 78 - HB2 ASN 68 lone 1 77 - 1 - HD21 ASN 78 - HB3 ASN 68 lone 1 77 - 1 - Peak 2152 from cnoeabs.peaks (4.51, 3.00, 38.47 ppm; 2.72 A): 2 out of 22 assignments used, quality = 0.98: * HA ASN 68 + HB2 ASN 68 OK 86 100 - 86 - 3.0=73, 2142/1.8=13...(12) HA ASN 68 + HB3 ASN 68 OK 86 100 - 86 - 3.0=73, 2142/1.8=13...(12) HA ASP 65 - HB2 ASN 68 OK 12 61 - 20 - 2009=3, 2010/1.8=2...(9) HA ASP 65 - HB3 ASN 68 OK 12 61 - 20 - 2009=3, 2010/1.8=2...(9) HA TRP 60 - HB3 ASN 68 OK 11 100 - 11 - 1871/1.8=2, 1871=1, 6900/3.8=1 HA TRP 60 - HB2 ASN 68 OK 11 100 - 11 - 1871/1.8=2, 1871=1, 6900/3.8=1 HA TYR 39 - HB2 ASN 68 lone 5 96 - 6 - HA TYR 39 - HB3 ASN 68 lone 5 96 - 6 - HA ALA 45 - HB2 ASN 68 lone 5 100 - 5 - HA ALA 45 - HB3 ASN 68 lone 5 100 - 5 - HA GLN 19 - HB2 ASN 68 lone 3 98 - 3 - HA GLN 19 - HB3 ASN 68 lone 3 98 - 3 - HA PRO 100 - HB2 ASN 68 lone 3 99 - 3 - HA PRO 100 - HB3 ASN 68 lone 3 99 - 3 - HA GLN 89 - HB2 ASN 68 lone 3 100 - 3 - HA GLN 89 - HB3 ASN 68 lone 3 100 - 3 - HA LYS 88 - HB2 ASN 68 lone 2 99 - 3 - HA LYS 88 - HB3 ASN 68 lone 2 99 - 3 - HA SER 107 - HB3 ASN 68 lone 1 81 - 1 - HA SER 107 - HB2 ASN 68 lone 1 81 - 1 - HA SER 4 - HB3 ASN 68 lone 1 94 - 1 - HA SER 4 - HB2 ASN 68 lone 1 94 - 1 - Peak 2153 from cnoeabs.peaks (3.00, 3.00, 38.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 68 + HB3 ASN 68 OK 100 100 - 100 * HB2 ASN 68 + HB2 ASN 68 OK 100 100 - 100 Peak 2154 from cnoeabs.peaks (3.00, 3.00, 38.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 68 + HB3 ASN 68 OK 100 100 - 100 HB2 ASN 68 + HB2 ASN 68 OK 100 100 - 100 Reference assignment not found: HB3 ASN 68 - HB2 ASN 68 Peak 2155 from cnoeabs.peaks (7.05, 3.00, 38.47 ppm; 3.58 A): 2 out of 16 assignments used, quality = 1.00: * HD21 ASN 68 + HB2 ASN 68 OK 100 100 - 100 - 3.5=100 HD21 ASN 68 + HB3 ASN 68 OK 100 100 - 100 - 3.5=100 QE PHE 99 - HB3 ASN 68 OK 25 100 - 25 - 2.2/10157=4, 2.2/9779=3...(11) QE PHE 99 - HB2 ASN 68 OK 25 100 - 25 - 2.2/10157=4, 2.2/9779=3...(11) QD PHE 10 - HB3 ASN 68 OK 21 98 - 21 - 2.5/8445=3, 2144/3.0=3...(9) QD PHE 10 - HB2 ASN 68 OK 21 98 - 21 - 2.5/8445=3, 2144/3.0=3...(9) HE22 GLN 72 - HB2 ASN 68 OK 13 100 - 13 - 6918/3.5=3, 6928/4.4=3...(5) HE22 GLN 72 - HB3 ASN 68 OK 13 100 - 13 - 6918/3.5=3, 6928/4.4=3...(5) QE PHE 40 - HB3 ASN 68 lone 8 99 - 8 - 6928/4.4=1, ~10771=1, 2144/3.0=1 QE PHE 40 - HB2 ASN 68 lone 8 99 - 8 - 6928/4.4=1, ~10771=1, 2144/3.0=1 HH2 TRP 48 - HB2 ASN 68 lone 6 90 - 6 - HH2 TRP 48 - HB3 ASN 68 lone 6 90 - 6 - HE21 GLN 81 - HB3 ASN 68 lone 4 79 - 5 - HE21 GLN 81 - HB2 ASN 68 lone 4 79 - 5 - HZ PHE 40 - HB2 ASN 68 lone 2 68 - 3 - HZ PHE 40 - HB3 ASN 68 lone 2 68 - 3 - Peak 2156 from cnoeabs.peaks (7.99, 3.00, 38.47 ppm; 3.21 A): 2 out of 8 assignments used, quality = 0.99: * HD22 ASN 68 + HB2 ASN 68 OK 92 100 - 92 - 3.5=76, 6916/1.8=18...(10) HD22 ASN 68 + HB3 ASN 68 OK 92 100 - 92 - 3.5=76, 6916/1.8=18...(10) H GLY 32 - HB2 ASN 68 lone 7 99 - 7 - 6904/3.8=2, 2145/3.0=2 H GLY 32 - HB3 ASN 68 lone 7 99 - 7 - 6904/3.8=2, 2145/3.0=2 H GLN 96 - HB2 ASN 68 lone 2 85 - 2 - H GLN 96 - HB3 ASN 68 lone 2 85 - 2 - HD22 ASN 85 - HB2 ASN 68 lone 1 93 - 1 - HD22 ASN 85 - HB3 ASN 68 lone 1 93 - 1 - Peak 2157 from cnoeabs.peaks (7.68, 3.00, 38.47 ppm; 3.06 A): 4 out of 14 assignments used, quality = 0.91: * H VAL 69 + HB2 ASN 68 OK 67 100 - 67 - 4.4=34, 6927/1.8=14...(12) H VAL 69 + HB3 ASN 68 OK 67 100 - 67 - 4.4=34, 6927/1.8=14...(12) H LEU 51 + HB2 ASN 68 OK 11 98 - 11 - 6905/3.8=3, 9781/3.5=2...(4) H LEU 51 + HB3 ASN 68 OK 11 98 - 11 - 6905/3.8=3, 9781/3.5=2...(4) QD PHE 79 - HB3 ASN 68 lone 8 100 - 8 - 6905/3.8=2, 2146/3.0=1 QD PHE 79 - HB2 ASN 68 lone 8 100 - 8 - 6905/3.8=2, 2146/3.0=1 H TYR 39 - HB3 ASN 68 lone 5 81 - 7 - 2146/3.0=1 H TYR 39 - HB2 ASN 68 lone 5 81 - 7 - 2146/3.0=1 HE3 TRP 16 - HB3 ASN 68 lone 3 100 - 3 - HE3 TRP 16 - HB2 ASN 68 lone 3 100 - 3 - H LYS 84 - HB3 ASN 68 lone 3 85 - 3 - H LYS 84 - HB2 ASN 68 lone 3 85 - 3 - H GLU 94 - HB3 ASN 68 lone 2 63 - 3 - H GLU 94 - HB2 ASN 68 lone 2 63 - 3 - Peak 2158 from cnoeabs.peaks (4.55, 3.00, 38.47 ppm; 2.82 A): 4 out of 14 assignments used, quality = 0.89: HA ASN 68 + HB2 ASN 68 OK 55 61 - 90 - 3.0=82, 3.0/6902=9...(12) HA ASN 68 + HB3 ASN 68 OK 55 61 - 90 - 3.0=82, 3.0/6902=9...(12) * HA ASP 65 + HB3 ASN 68 OK 27 100 - 27 - 2010=5, 2010/1.8=4...(9) HA ASP 65 + HB2 ASN 68 OK 27 100 - 27 - 2010=5, 2010/1.8=4...(9) HA TRP 60 - HB2 ASN 68 lone 6 63 - 10 - 1871/1.8=1 HA TRP 60 - HB3 ASN 68 lone 6 63 - 10 - 1871/1.8=1 HA ASP 18 - HB2 ASN 68 lone 5 100 - 5 - 2010=1 HA ASP 18 - HB3 ASN 68 lone 5 100 - 5 - 2010=1 HA TYR 39 - HB2 ASN 68 lone 5 88 - 6 - HA TYR 39 - HB3 ASN 68 lone 5 88 - 6 - HA ILE 11 - HB2 ASN 68 lone 4 88 - 5 - 6920/4.4=2 HA ILE 11 - HB3 ASN 68 lone 4 88 - 5 - 6920/4.4=2 HA ALA 45 - HB2 ASN 68 lone 3 68 - 4 - HA ALA 45 - HB3 ASN 68 lone 3 68 - 4 - Peak 2159 from cnoeabs.peaks (7.59, 3.00, 38.47 ppm; 2.71 A): 4 out of 12 assignments used, quality = 0.94: H ASN 68 + HB2 ASN 68 OK 69 100 - 69 - 3.8=36, 6902/1.8=13...(15) * H ASN 68 + HB3 ASN 68 OK 69 100 - 69 - 3.8=36, 6902/1.8=13...(15) H ARG 44 + HB3 ASN 68 OK 19 100 - 19 - 2140/3.0=3, 10901/1.8=2...(8) H ARG 44 + HB2 ASN 68 OK 19 100 - 19 - 2140/3.0=3, 10901/1.8=2...(8) H GLN 49 - HB3 ASN 68 lone 3 87 - 4 - 6924/4.4=1 H GLN 49 - HB2 ASN 68 lone 3 87 - 4 - 6924/4.4=1 HE21 GLN 19 - HB2 ASN 68 lone 2 63 - 3 - HE21 GLN 19 - HB3 ASN 68 lone 2 63 - 3 - H GLN 86 - HB2 ASN 68 lone 1 70 - 2 - H GLN 86 - HB3 ASN 68 lone 1 70 - 2 - HD21 ASN 78 - HB2 ASN 68 lone 1 77 - 1 - HD21 ASN 78 - HB3 ASN 68 lone 1 77 - 1 - Peak 2160 from cnoeabs.peaks (4.51, 3.00, 38.47 ppm; 2.72 A): 2 out of 22 assignments used, quality = 0.98: HA ASN 68 + HB2 ASN 68 OK 86 100 - 86 - 3.0=73, 2142/1.8=13...(12) * HA ASN 68 + HB3 ASN 68 OK 86 100 - 86 - 3.0=73, 2142/1.8=13...(12) HA ASP 65 - HB2 ASN 68 OK 12 61 - 20 - 2009=3, 2010/1.8=2...(9) HA ASP 65 - HB3 ASN 68 OK 12 61 - 20 - 2009=3, 2010/1.8=2...(9) HA TRP 60 - HB3 ASN 68 OK 11 100 - 11 - 1871/1.8=2, 1871=1, 6900/3.8=1 HA TRP 60 - HB2 ASN 68 OK 11 100 - 11 - 1871/1.8=2, 1871=1, 6900/3.8=1 HA TYR 39 - HB2 ASN 68 lone 5 96 - 6 - HA TYR 39 - HB3 ASN 68 lone 5 96 - 6 - HA ALA 45 - HB2 ASN 68 lone 5 100 - 5 - HA ALA 45 - HB3 ASN 68 lone 5 100 - 5 - HA GLN 19 - HB2 ASN 68 lone 3 98 - 3 - HA GLN 19 - HB3 ASN 68 lone 3 98 - 3 - HA PRO 100 - HB2 ASN 68 lone 3 99 - 3 - HA PRO 100 - HB3 ASN 68 lone 3 99 - 3 - HA GLN 89 - HB2 ASN 68 lone 3 100 - 3 - HA GLN 89 - HB3 ASN 68 lone 3 100 - 3 - HA LYS 88 - HB2 ASN 68 lone 2 99 - 3 - HA LYS 88 - HB3 ASN 68 lone 2 99 - 3 - HA SER 107 - HB3 ASN 68 lone 1 81 - 1 - HA SER 107 - HB2 ASN 68 lone 1 81 - 1 - HA SER 4 - HB3 ASN 68 lone 1 94 - 1 - HA SER 4 - HB2 ASN 68 lone 1 94 - 1 - Peak 2161 from cnoeabs.peaks (3.00, 3.00, 38.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 68 + HB3 ASN 68 OK 100 100 - 100 HB2 ASN 68 + HB2 ASN 68 OK 100 100 - 100 Reference assignment not found: HB2 ASN 68 - HB3 ASN 68 Peak 2162 from cnoeabs.peaks (3.00, 3.00, 38.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 68 + HB3 ASN 68 OK 100 100 - 100 HB2 ASN 68 + HB2 ASN 68 OK 100 100 - 100 Peak 2163 from cnoeabs.peaks (7.05, 3.00, 38.47 ppm; 3.58 A): 2 out of 16 assignments used, quality = 1.00: HD21 ASN 68 + HB2 ASN 68 OK 100 100 - 100 - 3.5=100 * HD21 ASN 68 + HB3 ASN 68 OK 100 100 - 100 - 3.5=100 QE PHE 99 - HB3 ASN 68 OK 25 100 - 25 - 2.2/10157=4, 2.2/9779=3...(11) QE PHE 99 - HB2 ASN 68 OK 25 100 - 25 - 2.2/10157=4, 2.2/9779=3...(11) QD PHE 10 - HB3 ASN 68 OK 21 98 - 21 - 2.5/8445=3, 2144/3.0=3...(9) QD PHE 10 - HB2 ASN 68 OK 21 98 - 21 - 2.5/8445=3, 2144/3.0=3...(9) HE22 GLN 72 - HB2 ASN 68 OK 13 100 - 13 - 6918/3.5=3, 6928/4.4=3...(5) HE22 GLN 72 - HB3 ASN 68 OK 13 100 - 13 - 6918/3.5=3, 6928/4.4=3...(5) QE PHE 40 - HB3 ASN 68 lone 8 99 - 8 - 6928/4.4=1, ~10771=1, 2144/3.0=1 QE PHE 40 - HB2 ASN 68 lone 8 99 - 8 - 6928/4.4=1, ~10771=1, 2144/3.0=1 HH2 TRP 48 - HB2 ASN 68 lone 6 90 - 6 - HH2 TRP 48 - HB3 ASN 68 lone 6 90 - 6 - HE21 GLN 81 - HB3 ASN 68 lone 4 79 - 5 - HE21 GLN 81 - HB2 ASN 68 lone 4 79 - 5 - HZ PHE 40 - HB2 ASN 68 lone 2 68 - 3 - HZ PHE 40 - HB3 ASN 68 lone 2 68 - 3 - Peak 2164 from cnoeabs.peaks (7.99, 3.00, 38.47 ppm; 3.21 A): 2 out of 8 assignments used, quality = 0.99: HD22 ASN 68 + HB2 ASN 68 OK 92 100 - 92 - 3.5=76, 6916/1.8=18...(10) * HD22 ASN 68 + HB3 ASN 68 OK 92 100 - 92 - 3.5=76, 6916/1.8=18...(10) H GLY 32 - HB2 ASN 68 lone 7 99 - 7 - 6904/3.8=2, 2145/3.0=2 H GLY 32 - HB3 ASN 68 lone 7 99 - 7 - 6904/3.8=2, 2145/3.0=2 H GLN 96 - HB2 ASN 68 lone 2 85 - 2 - H GLN 96 - HB3 ASN 68 lone 2 85 - 2 - HD22 ASN 85 - HB2 ASN 68 lone 1 93 - 1 - HD22 ASN 85 - HB3 ASN 68 lone 1 93 - 1 - Peak 2165 from cnoeabs.peaks (7.68, 3.00, 38.47 ppm; 3.06 A): 4 out of 14 assignments used, quality = 0.91: H VAL 69 + HB2 ASN 68 OK 67 100 - 67 - 4.4=34, 6927/1.8=14...(12) * H VAL 69 + HB3 ASN 68 OK 67 100 - 67 - 4.4=34, 6927/1.8=14...(12) H LEU 51 + HB2 ASN 68 OK 11 98 - 11 - 6905/3.8=3, 9781/3.5=2...(4) H LEU 51 + HB3 ASN 68 OK 11 98 - 11 - 6905/3.8=3, 9781/3.5=2...(4) QD PHE 79 - HB3 ASN 68 lone 8 100 - 8 - 6905/3.8=2, 2146/3.0=1 QD PHE 79 - HB2 ASN 68 lone 8 100 - 8 - 6905/3.8=2, 2146/3.0=1 H TYR 39 - HB3 ASN 68 lone 5 81 - 7 - 2146/3.0=1 H TYR 39 - HB2 ASN 68 lone 5 81 - 7 - 2146/3.0=1 HE3 TRP 16 - HB3 ASN 68 lone 3 100 - 3 - HE3 TRP 16 - HB2 ASN 68 lone 3 100 - 3 - H LYS 84 - HB3 ASN 68 lone 3 85 - 3 - H LYS 84 - HB2 ASN 68 lone 3 85 - 3 - H GLU 94 - HB3 ASN 68 lone 2 63 - 3 - H GLU 94 - HB2 ASN 68 lone 2 63 - 3 - Peak 2166 from cnoeabs.peaks (7.68, 3.86, 65.82 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: * H VAL 69 + HA VAL 69 OK 100 100 - 100 - 3.0=100 H LEU 51 - HA VAL 69 OK 40 98 - 41 - 2188/3.2=8, 2182/3.2=8...(11) QD PHE 79 - HA VAL 69 OK 20 100 - 20 - 6941/3.6=4, 2188/3.2=3...(5) H GLU 94 - HA VAL 69 OK 19 63 - 30 - 7180=5, 4.9/2610=3...(15) H LYS 84 - HA VAL 69 OK 14 85 - 17 - 4.0/11179=3, 4.0/11178=3...(7) H TYR 39 - HA VAL 69 lone 8 81 - 9 - 2188/3.2=1, 2182/3.2=1, ~1095=1 HE3 TRP 16 - HA VAL 69 lone 7 100 - 7 - 6941/3.6=1, 2188/3.2=1 Peak 2167 from cnoeabs.peaks (3.86, 3.86, 65.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 69 + HA VAL 69 OK 100 100 - 100 Peak 2168 from cnoeabs.peaks (1.97, 3.86, 65.82 ppm; 3.33 A): 3 out of 18 assignments used, quality = 1.00: * HB VAL 69 + HA VAL 69 OK 100 100 - 100 - 3.0=100 HB3 LEU 70 + HA VAL 69 OK 53 88 - 60 - ~8577=7, 6948/3.6=7...(29) HB2 GLN 72 + HA VAL 69 OK 50 92 - 55 - 4.0/2172=10, 1.8/2174=9...(18) HB2 GLU 94 - HA VAL 69 OK 37 99 - 38 - 3.0/2610=5, 3.0/2617=5...(15) HB ILE 90 - HA VAL 69 OK 21 96 - 22 - 2.1/2169=2, 3.2/9811=2...(7) HB2 GLN 27 - HA VAL 69 OK 21 100 - 21 - 2177=3, 1.8/2177=2...(7) HB3 GLN 27 - HA VAL 69 OK 21 100 - 21 - 2177=3, 1.8/2177=2...(7) HG13 ILE 90 - HA VAL 69 OK 20 94 - 21 - 1.8/2603=2, 3.2/2169=2...(8) HB2 LYS 31 - HA VAL 69 lone 9 100 - 9 - 6943/3.6=1 HB3 GLU 101 - HA VAL 69 poor 9 85 - 11 - 4.1/2172=3, 3.0/2174=1...(4) HB2 GLU 54 - HA VAL 69 lone 8 96 - 8 - HB3 PRO 100 - HA VAL 69 lone 5 88 - 6 - HG2 PRO 100 - HA VAL 69 lone 5 99 - 5 - HG3 PRO 100 - HA VAL 69 lone 5 99 - 5 - HB3 GLN 19 - HA VAL 69 lone 5 99 - 5 - HB VAL 6 - HA VAL 69 lone 4 90 - 4 - HB3 GLU 63 - HA VAL 69 lone 4 79 - 5 - HB3 GLN 89 - HA VAL 69 lone 4 94 - 4 - Peak 2169 from cnoeabs.peaks (0.78, 3.86, 65.82 ppm; 3.29 A): 1 out of 12 assignments used, quality = 1.00: * QG2 VAL 69 + HA VAL 69 OK 100 100 - 100 - 3.2=100 QD1 ILE 67 - HA VAL 69 OK 28 90 - 31 - 2135/3.2=6, 3.1/2170=5...(12) HG2 LYS 52 - HA VAL 69 OK 24 97 - 25 - 2191/3.2=3, 6944/3.6=2...(11) QD1 ILE 11 - HA VAL 69 OK 22 98 - 22 - 2.9/10921=3, 8908/3.6=3...(9) HB3 LEU 55 - HA VAL 69 OK 20 99 - 21 - ~8451=2, 2191/3.2=2...(8) QG2 ILE 90 - HA VAL 69 OK 20 100 - 20 - 2.1/2173=2, 3.2/9811=2...(7) QD2 LEU 36 - HA VAL 69 OK 17 99 - 17 - 2191/3.2=2, 9169/3.0=2...(4) QG2 ILE 28 - HA VAL 69 OK 14 100 - 14 - 766/3.6=3, 4.1/9068=2...(4) QG1 VAL 29 - HA VAL 69 OK 13 82 - 16 - 809/3.6=4, 4.2/9790=2...(6) QG2 ILE 23 - HA VAL 69 lone 8 87 - 10 - QD1 ILE 23 - HA VAL 69 lone 8 85 - 10 - 8908/3.6=1, 8907/3.0=1 QD2 LEU 109 - HA VAL 69 lone 5 85 - 6 - Peak 2170 from cnoeabs.peaks (0.89, 3.86, 65.82 ppm; 3.15 A): 1 out of 6 assignments used, quality = 0.98: * QG1 VAL 69 + HA VAL 69 OK 98 100 - 98 - 3.2=95, 2.1/2183=18...(12) QG2 ILE 67 - HA VAL 69 OK 36 99 - 36 - 6933/3.0=7, 6945/3.6=6...(9) QD1 LEU 51 - HA VAL 69 OK 25 68 - 37 - ~11169=5, 2186/3.2=4...(19) QG2 VAL 103 - HA VAL 69 OK 14 100 - 14 - 6945/3.6=2, 3.9/9789=2...(6) HD2 LYS 98 - HA VAL 69 OK 11 85 - 13 - 2186/3.2=2, 6933/3.0=1...(4) QG1 VAL 103 - HA VAL 69 OK 11 91 - 12 - 3.9/9789=2, ~9814=1...(5) Peak 2171 from cnoeabs.peaks (8.17, 3.86, 65.82 ppm; 4.29 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 70 + HA VAL 69 OK 100 100 - 100 - 3.6=100 H PHE 10 + HA VAL 69 OK 64 100 - 64 - 2193/3.2=12, ~9803=12...(16) H VAL 29 - HA VAL 69 OK 29 91 - 32 - 6934/3.0=6, 9068=5...(8) H PHE 79 - HA VAL 69 OK 19 97 - 20 - 6934/3.0=5, 2187/3.2=3...(6) HE3 TRP 42 - HA VAL 69 lone 8 99 - 8 - 6934/3.0=2, 2187/3.2=2 H VAL 6 - HA VAL 69 lone 6 73 - 7 - H HIS 111 - HA VAL 69 lone 2 59 - 3 - Peak 2172 from cnoeabs.peaks (7.77, 3.86, 65.82 ppm; 3.93 A): 3 out of 3 assignments used, quality = 0.81: * H GLN 72 + HA VAL 69 OK 69 100 - 70 - 6987=21, 6953/3.6=13...(16) HD22 ASN 71 + HA VAL 69 OK 23 90 - 26 - 6953/3.6=6, 8475/3.2=6...(7) H VAL 102 + HA VAL 69 OK 19 100 - 19 - 6953/3.6=4, 4.7/9789=3...(7) Peak 2173 from cnoeabs.peaks (1.99, 3.86, 65.82 ppm; 3.33 A): 2 out of 15 assignments used, quality = 0.96: HB VAL 69 + HA VAL 69 OK 92 92 - 100 - 3.0=100 * HB2 GLN 72 + HA VAL 69 OK 55 100 - 55 - 4.0/2172=10, 1.8/2174=9...(18) HB2 GLU 94 - HA VAL 69 OK 36 98 - 37 - 3.0/2610=5, 3.0/2617=5...(15) HB ILE 90 - HA VAL 69 OK 21 100 - 21 - 2.1/2169=2, 3.2/9811=2...(7) HB3 GLN 27 - HA VAL 69 OK 19 97 - 20 - 2177=3, 1.8/2177=2...(7) HB2 GLN 27 - HA VAL 69 OK 19 95 - 20 - 2177=3, 1.8/2177=2...(7) HG13 ILE 90 - HA VAL 69 OK 13 61 - 21 - 1.8/2603=2, 3.2/2169=2...(8) HB2 LYS 31 - HA VAL 69 lone 9 98 - 9 - 6943/3.6=1 HB3 PRO 100 - HA VAL 69 lone 6 100 - 6 - HB2 GLU 54 - HA VAL 69 lone 5 68 - 8 - HB VAL 6 - HA VAL 69 lone 5 100 - 4 - HB3 GLN 19 - HA VAL 69 lone 4 98 - 4 - HG2 PRO 100 - HA VAL 69 lone 3 77 - 4 - HG3 PRO 100 - HA VAL 69 lone 3 77 - 4 - HB3 GLN 89 - HA VAL 69 lone 2 61 - 3 - Peak 2174 from cnoeabs.peaks (2.28, 3.86, 65.82 ppm; 3.60 A): 3 out of 15 assignments used, quality = 0.87: * HB3 GLN 72 + HA VAL 69 OK 59 100 - 59 - 4.0/2172=12, 2293=8...(19) HG2 GLN 72 + HA VAL 69 OK 53 96 - 56 - 1.8/9873=10, 3.5/9876=9...(15) HG3 GLU 94 + HA VAL 69 OK 31 85 - 36 - 1.8/2610=8, 2617=7...(11) HG2 GLU 101 - HA VAL 69 lone 10 100 - 10 - 2870/2172=1, 3.0/10615=1 HG3 GLU 101 - HA VAL 69 lone 10 100 - 10 - 2870/2172=1, 3.0/10615=1 HB3 GLU 75 - HA VAL 69 lone 8 100 - 8 - 2293=1, 2294/2172=1 HB2 GLU 75 - HA VAL 69 lone 8 99 - 8 - 2293=1, 2294/2172=1 HG3 GLU 54 - HA VAL 69 lone 8 95 - 8 - HB3 GLN 49 - HA VAL 69 lone 5 81 - 7 - ~6921=1, ~8455=1 HB2 GLN 19 - HA VAL 69 lone 4 96 - 4 - HG2 GLN 96 - HA VAL 69 lone 4 98 - 4 - HG2 GLN 86 - HA VAL 69 lone 4 100 - 4 - HB2 GLN 86 - HA VAL 69 lone 3 98 - 3 - HG2 GLN 89 - HA VAL 69 lone 2 73 - 2 - HG2 GLN 49 - HA VAL 69 lone 1 92 - 1 - Peak 2175 from cnoeabs.peaks (3.46, 1.97, 31.29 ppm; 4.00 A): 8 out of 18 assignments used, quality = 0.92: HA LEU 51 + HB VAL 69 OK 65 98 - 67 - 8454/2.1=17, 8455/2.1=17...(21) * HA ARG 66 + HB VAL 69 OK 48 100 - 49 - 8454/2.1=15, 8455/2.1=12...(11) HA GLN 49 + HB VAL 69 OK 17 100 - 17 - 8454/2.1=4, 8455/2.1=4...(4) HA ALA 95 + HB VAL 69 OK 15 95 - 16 - 8455/2.1=3, 8454/2.1=3...(5) HA LEU 51 + HB2 GLN 27 OK 12 76 - 16 - ~10327=2, 1448=2...(5) HA LEU 51 + HB3 GLN 27 OK 12 75 - 16 - ~10327=2, 1448=2...(5) HA ARG 66 + HB2 GLN 27 OK 10 80 - 13 - 2031=2, 2029/4.6=2, 2031/1.8=2 HA ARG 66 + HB3 GLN 27 OK 10 80 - 13 - 2031=2, 2029/4.6=2, 2031/1.8=2 HA GLN 49 - HB2 GLN 27 lone 6 80 - 8 - 1347/3.0=1 HB3 TRP 80 - HB VAL 69 lone 6 96 - 7 - 8455/2.1=2, 8454/2.1=2 HA GLN 49 - HB3 GLN 27 lone 6 79 - 8 - 1347/3.0=1 HB2 SER 38 - HB VAL 69 lone 4 75 - 6 - 8455/2.1=1, 8454/2.1=1 HA ALA 95 - HB2 GLN 27 lone 2 72 - 3 - HA ALA 95 - HB3 GLN 27 lone 2 71 - 3 - HB3 TRP 80 - HB2 GLN 27 lone 1 73 - 2 - HB3 TRP 80 - HB3 GLN 27 lone 1 72 - 2 - HB2 SER 38 - HB2 GLN 27 lone 1 53 - 1 - HB2 SER 38 - HB3 GLN 27 lone 1 53 - 1 - Peak 2176 from cnoeabs.peaks (7.68, 1.97, 31.29 ppm; 3.10 A): 6 out of 21 assignments used, quality = 0.89: * H VAL 69 + HB VAL 69 OK 72 100 - 72 - 4.0=48, 2188/2.1=17...(7) H LEU 51 + HB VAL 69 OK 36 98 - 37 - 2188/2.1=8, 2182/2.1=8...(9) QD PHE 79 + HB VAL 69 OK 13 100 - 13 - 2188/2.1=3, 2182/2.1=3...(4) H VAL 69 + HB2 GLN 27 OK 12 80 - 15 - 6931=3, 6931/1.8=2...(6) H VAL 69 + HB3 GLN 27 OK 12 80 - 15 - 6931=3, 6931/1.8=2...(6) H GLU 94 + HB VAL 69 OK 10 63 - 16 - 3.0/2177=3, 7180/3.0=2...(7) H LYS 84 - HB VAL 69 lone 8 85 - 10 - 2182/2.1=2, 2188/2.1=2 H TYR 39 - HB VAL 69 lone 5 81 - 7 - 2188/2.1=1, 2182/2.1=1 HE3 TRP 16 - HB VAL 69 lone 5 100 - 5 - 2188/2.1=1, 2182/2.1=1 H LEU 51 - HB2 GLN 27 lone 4 76 - 6 - H LEU 51 - HB3 GLN 27 lone 4 75 - 6 - QD PHE 79 - HB2 GLN 27 lone 3 80 - 4 - QD PHE 79 - HB3 GLN 27 lone 3 79 - 4 - H GLU 94 - HB2 GLN 27 lone 1 44 - 3 - H GLU 94 - HB3 GLN 27 lone 1 43 - 3 - HE3 TRP 16 - HB2 GLN 27 lone 1 80 - 2 - HE3 TRP 16 - HB3 GLN 27 lone 1 79 - 2 - H LYS 84 - HB2 GLN 27 lone 1 62 - 2 - H LYS 84 - HB3 GLN 27 lone 1 61 - 2 - H TYR 39 - HB2 GLN 27 lone 1 58 - 1 - H TYR 39 - HB3 GLN 27 lone 1 57 - 1 - Peak 2177 from cnoeabs.peaks (3.86, 1.97, 31.29 ppm; 3.30 A): 1 out of 27 assignments used, quality = 1.00: * HA VAL 69 + HB VAL 69 OK 100 100 - 100 - 3.0=100 HA GLU 94 - HB VAL 69 OK 30 99 - 31 - 2183/2.1=5, 2189/2.1=5...(10) HA GLN 81 - HB VAL 69 OK 20 100 - 20 - 2189/2.1=4, 2183/2.1=4...(8) HA VAL 69 - HB2 GLN 27 OK 16 80 - 20 - 2173=3, 2173/1.8=2...(7) HA VAL 69 - HB3 GLN 27 OK 16 80 - 20 - 2173=3, 2173/1.8=2...(7) HD3 PRO 43 - HB VAL 69 OK 12 100 - 12 - 2189/2.1=2, 2183/2.1=2...(6) HB3 SER 107 - HB VAL 69 lone 7 97 - 7 - 2189/2.1=1, 2183/2.1=1 HA3 GLY 32 - HB VAL 69 lone 7 81 - 9 - 3.0/6404=2, 6942/4.4=1...(4) HA ILE 61 - HB VAL 69 lone 5 65 - 8 - 2183/2.1=1, 2189/2.1=1 HB2 SER 107 - HB VAL 69 lone 5 81 - 6 - HA GLU 94 - HB2 GLN 27 lone 5 77 - 6 - HA GLU 94 - HB3 GLN 27 lone 5 76 - 6 - HA3 GLY 32 - HB2 GLN 27 lone 3 58 - 5 - 3.0/6404=1 HA3 GLY 32 - HB3 GLN 27 lone 3 57 - 5 - 3.0/6404=1 HB3 SER 4 - HB VAL 69 lone 3 100 - 3 - HA GLN 81 - HB2 GLN 27 lone 1 80 - 2 - HA GLN 81 - HB3 GLN 27 lone 1 79 - 2 - HD3 PRO 43 - HB2 GLN 27 lone 1 80 - 1 - HD3 PRO 43 - HB3 GLN 27 lone 1 79 - 1 - HB3 SER 107 - HB2 GLN 27 lone 0 74 - 1 - HB3 SER 107 - HB3 GLN 27 lone 0 74 - 1 - HB3 SER 4 - HB2 GLN 27 lone 0 80 - 1 - HB3 SER 4 - HB3 GLN 27 lone 0 79 - 1 - HA ILE 61 - HB2 GLN 27 lone 0 46 - 1 - HA ILE 61 - HB3 GLN 27 lone 0 45 - 1 - HB2 SER 107 - HB2 GLN 27 lone 0 58 - 1 - HB2 SER 107 - HB3 GLN 27 lone 0 57 - 1 - Peak 2178 from cnoeabs.peaks (1.97, 1.97, 31.29 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 69 + HB VAL 69 OK 100 100 - 100 HB2 GLN 27 + HB2 GLN 27 OK 80 80 - 100 HB3 GLN 27 + HB3 GLN 27 OK 78 78 - 100 Peak 2179 from cnoeabs.peaks (0.78, 1.97, 31.29 ppm; 2.77 A): 1 out of 36 assignments used, quality = 1.00: * QG2 VAL 69 + HB VAL 69 OK 100 100 - 100 - 2.1=100 QD2 LEU 36 - HB2 GLN 27 OK 33 77 - 44 - 2.1/8253=5, 9147/4.5=5...(20) QD2 LEU 36 - HB3 GLN 27 OK 33 76 - 44 - 2.1/8253=5, 9147/4.5=5...(20) QD1 ILE 67 - HB VAL 69 OK 26 90 - 29 - 2135/2.1=6, 3.1/2180=3...(15) QG1 VAL 29 - HB2 GLN 27 OK 25 59 - 43 - 2.1/8193=7, 8197/1.8=5...(13) QG1 VAL 29 - HB3 GLN 27 OK 25 59 - 43 - 2.1/8193=7, 8197/1.8=4...(13) HG2 LYS 52 - HB VAL 69 OK 23 97 - 24 - 2191/2.1=3, ~11169=2...(11) HB3 LEU 55 - HB VAL 69 OK 18 99 - 19 - 3.1/10472=3, 2191/2.1=2...(5) QD1 ILE 11 - HB VAL 69 OK 17 98 - 17 - 2191/2.1=2, 8908/4.4=2...(8) QD2 LEU 36 - HB VAL 69 OK 16 99 - 16 - 2191/2.1=2, 2.1/8253=2...(5) QG2 ILE 28 - HB2 GLN 27 OK 15 80 - 19 - ~9032=3, 4.0/6353=3...(7) QG2 VAL 69 - HB2 GLN 27 OK 15 80 - 19 - 2184=3, 2184/1.8=2...(4) QG2 ILE 28 - HB3 GLN 27 OK 15 79 - 19 - ~9032=3, 4.0/6353=3...(7) QG2 VAL 69 - HB3 GLN 27 OK 15 80 - 19 - 2184=3, 2184/1.8=2...(4) QG2 ILE 90 - HB VAL 69 OK 13 100 - 13 - 2191/2.1=1, 2169/3.0=1, 3551=1 QG2 ILE 28 - HB VAL 69 OK 11 100 - 11 - 766/4.4=1, 2191/2.1=1 QD1 ILE 11 - HB2 GLN 27 poor 9 75 - 12 - 192/4.0=3, 8743/4.6=2 QG1 VAL 29 - HB VAL 69 poor 9 82 - 10 - 809/4.4=2, 2.1/8193=1...(4) QD1 ILE 11 - HB3 GLN 27 poor 9 74 - 12 - 192/4.0=3, 8743/4.6=2 QD1 ILE 67 - HB2 GLN 27 poor 8 66 - 12 - 10469/3.0=2, 2132/4.6=1 QD1 ILE 67 - HB3 GLN 27 poor 8 65 - 12 - 10469/3.0=2, 2132/4.6=1 QD1 ILE 23 - HB VAL 69 lone 7 85 - 8 - QG2 ILE 23 - HB VAL 69 lone 6 87 - 7 - QG2 ILE 90 - HB2 GLN 27 lone 5 80 - 6 - QG2 ILE 90 - HB3 GLN 27 lone 5 79 - 6 - QD2 LEU 109 - HB VAL 69 lone 4 85 - 5 - HB3 LEU 55 - HB2 GLN 27 lone 4 77 - 5 - HB3 LEU 55 - HB3 GLN 27 lone 4 77 - 5 - HG2 LYS 52 - HB2 GLN 27 lone 3 74 - 4 - HG2 LYS 52 - HB3 GLN 27 lone 3 74 - 4 - QD1 ILE 23 - HB2 GLN 27 lone 3 62 - 4 - QD1 ILE 23 - HB3 GLN 27 lone 3 61 - 4 - QG2 ILE 23 - HB2 GLN 27 lone 2 63 - 3 - QG2 ILE 23 - HB3 GLN 27 lone 2 63 - 3 - QD2 LEU 109 - HB2 GLN 27 lone 1 62 - 2 - QD2 LEU 109 - HB3 GLN 27 lone 1 61 - 2 - Peak 2180 from cnoeabs.peaks (0.89, 1.97, 31.29 ppm; 2.83 A): 1 out of 18 assignments used, quality = 1.00: * QG1 VAL 69 + HB VAL 69 OK 100 100 - 100 - 2.1=100 QG2 ILE 67 - HB VAL 69 OK 32 99 - 32 - 2186/2.1=6, 6933/4.0=4...(11) QD1 LEU 51 - HB VAL 69 OK 25 68 - 37 - ~11169=6, 2186/2.1=4...(18) QG1 VAL 69 - HB2 GLN 27 OK 14 80 - 18 - 2190=3, 2190/1.8=2...(4) QG1 VAL 69 - HB3 GLN 27 OK 14 80 - 18 - 2190=3, 2190/1.8=2...(4) QG2 VAL 103 - HB VAL 69 OK 12 100 - 11 - 2186/2.1=2, ~9814=2...(4) HD2 LYS 98 - HB VAL 69 OK 10 85 - 12 - 2186/2.1=2, ~10474=1...(4) QG1 VAL 103 - HB VAL 69 lone 9 91 - 9 - ~9814=2, 2186/2.1=1, 2170/3.0=1 QG2 ILE 67 - HB2 GLN 27 lone 7 78 - 10 - 2108/4.6=1 QG2 ILE 67 - HB3 GLN 27 lone 7 78 - 9 - 2108/4.6=1 QD1 LEU 51 - HB2 GLN 27 lone 3 47 - 7 - ~10327=1 QD1 LEU 51 - HB3 GLN 27 lone 3 47 - 7 - ~10327=1 QG2 VAL 103 - HB2 GLN 27 lone 2 80 - 2 - QG2 VAL 103 - HB3 GLN 27 lone 2 79 - 2 - HD2 LYS 98 - HB2 GLN 27 lone 2 62 - 3 - HD2 LYS 98 - HB3 GLN 27 lone 2 61 - 3 - QG1 VAL 103 - HB2 GLN 27 lone 1 67 - 2 - QG1 VAL 103 - HB3 GLN 27 lone 1 66 - 2 - Peak 2181 from cnoeabs.peaks (8.17, 1.97, 31.29 ppm; 3.51 A): 4 out of 21 assignments used, quality = 0.95: * H LEU 70 + HB VAL 69 OK 80 100 - 80 - 4.4=50, 2193/2.1=15...(13) H PHE 10 + HB VAL 69 OK 52 100 - 52 - 2193/2.1=12, ~9803=11...(10) H PHE 10 + HB2 GLN 27 OK 27 80 - 34 - 6068/4.6=6, ~8045=5...(11) H PHE 10 + HB3 GLN 27 OK 27 80 - 34 - 6068/4.6=6, ~8045=5...(11) H VAL 29 - HB VAL 69 OK 21 91 - 23 - 2187/2.1=5, 2193/2.1=4...(7) H LEU 70 - HB2 GLN 27 OK 19 80 - 24 - 6943=3, 6943/1.8=3...(10) H LEU 70 - HB3 GLN 27 OK 18 80 - 23 - 6943=3, 6943/1.8=3...(10) H VAL 29 - HB2 GLN 27 OK 16 67 - 24 - 4.0/8193=6, 6364/4.6=6...(5) H VAL 29 - HB3 GLN 27 OK 16 66 - 24 - 4.0/8193=6, 6364/4.6=6...(5) H PHE 79 - HB VAL 69 OK 13 97 - 14 - 6934/4.0=3, 2193/2.1=2...(6) HE3 TRP 42 - HB VAL 69 lone 7 99 - 7 - 2187/2.1=1, 2193/2.1=1 H VAL 6 - HB VAL 69 lone 5 73 - 6 - 6031=1 H VAL 6 - HB2 GLN 27 lone 2 52 - 5 - H VAL 6 - HB3 GLN 27 lone 2 51 - 5 - H PHE 79 - HB2 GLN 27 lone 2 74 - 3 - H PHE 79 - HB3 GLN 27 lone 2 74 - 3 - HE3 TRP 42 - HB2 GLN 27 lone 2 77 - 2 - HE3 TRP 42 - HB3 GLN 27 lone 2 77 - 2 - H HIS 111 - HB VAL 69 lone 1 59 - 1 - H HIS 111 - HB2 GLN 27 lone 0 41 - 1 - H HIS 111 - HB3 GLN 27 lone 0 40 - 1 - Peak 2182 from cnoeabs.peaks (7.68, 0.78, 22.09 ppm; 3.26 A): 2 out of 7 assignments used, quality = 0.92: * H VAL 69 + QG2 VAL 69 OK 83 100 - 83 - 4.0=53, 2188/2.1=18...(15) H LEU 51 + QG2 VAL 69 OK 55 98 - 56 - 2.9/8455=10, 2188/2.1=9...(17) QD PHE 79 - QG2 VAL 69 OK 19 100 - 18 - 2188/2.1=3, 6941/4.2=2...(5) H LYS 84 - QG2 VAL 69 OK 15 85 - 17 - 4.0/8449=2, 2188/2.1=2...(4) H GLU 94 - QG2 VAL 69 OK 13 63 - 21 - 3.0/2183=4, 7180/3.2=2...(10) H TYR 39 - QG2 VAL 69 poor 8 81 - 10 - 3.0/9800=2, 2188/2.1=2 HE3 TRP 16 - QG2 VAL 69 lone 8 100 - 8 - 2188/2.1=1 Peak 2183 from cnoeabs.peaks (3.86, 0.78, 22.09 ppm; 3.01 A): 2 out of 9 assignments used, quality = 0.94: * HA VAL 69 + QG2 VAL 69 OK 92 100 - 92 - 3.2=83, 2189/2.1=19...(10) HA GLU 94 + QG2 VAL 69 OK 25 99 - 25 - 2189/2.1=4, 2177/2.1=3...(8) HA GLN 81 - QG2 VAL 69 OK 18 100 - 18 - 2189/2.1=4, 2177/2.1=2...(6) HD3 PRO 43 - QG2 VAL 69 OK 10 100 - 10 - 2189/2.1=2, 6942/4.2=1...(4) HA3 GLY 32 - QG2 VAL 69 lone 6 81 - 7 - 6942/4.2=1, 3.0/8210=1 HB3 SER 107 - QG2 VAL 69 lone 6 97 - 6 - 2189/2.1=1 HA ILE 61 - QG2 VAL 69 lone 6 65 - 9 - 3.2/9616=1, 2.9/8460=1 HB2 SER 107 - QG2 VAL 69 lone 4 81 - 5 - HB3 SER 4 - QG2 VAL 69 lone 2 100 - 2 - Peak 2184 from cnoeabs.peaks (1.97, 0.78, 22.09 ppm; 2.80 A): 2 out of 18 assignments used, quality = 1.00: * HB VAL 69 + QG2 VAL 69 OK 100 100 - 100 - 2.1=100 HB3 LEU 70 + QG2 VAL 69 OK 55 88 - 62 - 3.1/8577=15, 2.9/9799=10...(23) HB2 GLN 72 - QG2 VAL 69 OK 29 92 - 32 - 4.5/8460=3, 3.0/9807=3...(18) HB2 GLU 94 - QG2 VAL 69 OK 22 99 - 22 - 3.0/2183=3, 3.0/10114=2...(6) HB2 GLN 27 - QG2 VAL 69 OK 18 100 - 18 - 2190/2.1=2, 2179=2, 2177/3.2=1 HB3 GLN 27 - QG2 VAL 69 OK 18 100 - 18 - 2190/2.1=2, 2179=1...(4) HB ILE 90 - QG2 VAL 69 OK 15 96 - 16 - 2190/2.1=1, 3545=1, 2173/3.2=1 HG13 ILE 90 - QG2 VAL 69 OK 14 94 - 15 - 2190/2.1=1, 2.1/2573=1 HB2 LYS 31 - QG2 VAL 69 OK 10 100 - 10 - 3.0/9095=2 HB2 GLU 54 - QG2 VAL 69 lone 5 96 - 6 - HB3 GLU 63 - QG2 VAL 69 lone 4 79 - 5 - HB3 GLU 101 - QG2 VAL 69 lone 3 85 - 4 - HB3 PRO 100 - QG2 VAL 69 lone 3 88 - 3 - HG3 PRO 100 - QG2 VAL 69 lone 3 99 - 3 - HG2 PRO 100 - QG2 VAL 69 lone 3 99 - 3 - HB3 GLN 89 - QG2 VAL 69 lone 3 94 - 3 - HB3 GLN 19 - QG2 VAL 69 lone 2 99 - 2 - HB VAL 6 - QG2 VAL 69 lone 2 90 - 2 - Peak 2185 from cnoeabs.peaks (0.78, 0.78, 22.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 69 + QG2 VAL 69 OK 100 100 - 100 Peak 2186 from cnoeabs.peaks (0.89, 0.78, 22.09 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 69 + QG2 VAL 69 OK 100 100 - 100 - 2.1=100 QG2 ILE 67 - QG2 VAL 69 OK 31 99 - 31 - 2114=6, 2180/2.1=3...(13) QD1 LEU 51 - QG2 VAL 69 OK 23 68 - 35 - 2.1/11169=11...(11) HD2 LYS 98 - QG2 VAL 69 poor 9 85 - 11 - 3.0/11169=2, 1.8/10474=1 QG2 VAL 103 - QG2 VAL 69 lone 9 100 - 9 - ~9814=1, 2180/2.1=1 QG1 VAL 103 - QG2 VAL 69 lone 7 91 - 7 - ~9814=1 Peak 2187 from cnoeabs.peaks (8.17, 0.78, 22.09 ppm; 3.48 A): 2 out of 7 assignments used, quality = 0.96: * H LEU 70 + QG2 VAL 69 OK 88 100 - 88 - 4.2=55, 4.4/8577=17...(15) H PHE 10 + QG2 VAL 69 OK 64 100 - 64 - 2193/2.1=12, 3.0/9802=11...(17) H VAL 29 - QG2 VAL 69 OK 30 91 - 33 - 2193/2.1=4, 6369=4...(10) H PHE 79 - QG2 VAL 69 OK 15 97 - 15 - 6934/4.0=3, 2193/2.1=2...(5) HE3 TRP 42 - QG2 VAL 69 lone 9 99 - 9 - 2193/2.1=1, 2230/8577=1 H VAL 6 - QG2 VAL 69 lone 4 73 - 5 - H HIS 111 - QG2 VAL 69 lone 1 59 - 2 - Peak 2188 from cnoeabs.peaks (7.68, 0.89, 22.09 ppm; 2.77 A): 3 out of 7 assignments used, quality = 0.80: * H VAL 69 + QG1 VAL 69 OK 66 100 - 66 - 4.0=33, 3.0/2189=12...(10) H LEU 51 + QG1 VAL 69 OK 33 98 - 34 - 2.9/8454=7, 2182/2.1=6...(11) QD PHE 79 + QG1 VAL 69 OK 12 100 - 12 - 2182/2.1=2, 6941/4.2=2...(4) H LYS 84 - QG1 VAL 69 lone 8 85 - 9 - 2182/2.1=2, 2166/3.2=1 H GLU 94 - QG1 VAL 69 poor 8 63 - 12 - 3.0/2189=3, 7180/3.2=2...(5) H TYR 39 - QG1 VAL 69 lone 5 81 - 7 - HE3 TRP 16 - QG1 VAL 69 lone 5 100 - 5 - Peak 2189 from cnoeabs.peaks (3.86, 0.89, 22.09 ppm; 2.82 A): 3 out of 9 assignments used, quality = 0.88: * HA VAL 69 + QG1 VAL 69 OK 83 100 - 83 - 3.2=69, 2183/2.1=15...(10) HA GLU 94 + QG1 VAL 69 OK 19 99 - 20 - 2183/2.1=4, 2177/2.1=3...(5) HA GLN 81 + QG1 VAL 69 OK 16 100 - 16 - 2183/2.1=3, 2177/2.1=2...(5) HD3 PRO 43 - QG1 VAL 69 lone 9 100 - 9 - 2183/2.1=2, 6942/4.2=1 HB3 SER 107 - QG1 VAL 69 lone 5 97 - 5 - HA3 GLY 32 - QG1 VAL 69 lone 4 81 - 5 - HA ILE 61 - QG1 VAL 69 lone 4 65 - 6 - 2.9/9798=1 HB2 SER 107 - QG1 VAL 69 lone 3 81 - 4 - HB3 SER 4 - QG1 VAL 69 lone 2 100 - 2 - Peak 2190 from cnoeabs.peaks (1.97, 0.89, 22.09 ppm; 2.76 A): 2 out of 18 assignments used, quality = 1.00: * HB VAL 69 + QG1 VAL 69 OK 100 100 - 100 - 2.1=100 HB3 LEU 70 + QG1 VAL 69 OK 51 88 - 58 - 3.1/8451=12, 3.1/9820=8...(23) HB2 GLN 72 - QG1 VAL 69 OK 29 92 - 32 - 3.0/8452=4, 4.5/9798=4...(16) HB2 GLU 94 - QG1 VAL 69 OK 20 99 - 20 - 3.0/2189=3, 2184/2.1=2...(6) HB2 GLN 27 - QG1 VAL 69 OK 18 100 - 18 - 2180=3, 1.8/2180=2...(4) HB3 GLN 27 - QG1 VAL 69 OK 17 100 - 18 - 2180=3, 1.8/2180=2...(4) HB ILE 90 - QG1 VAL 69 OK 14 96 - 14 - 2184/2.1=1, 2.1/2191=1 HG13 ILE 90 - QG1 VAL 69 OK 13 94 - 14 - 2184/2.1=1 HB2 LYS 31 - QG1 VAL 69 lone 9 100 - 9 - 3.0/11217=1 HB2 GLU 54 - QG1 VAL 69 lone 5 96 - 5 - HB3 GLU 63 - QG1 VAL 69 lone 4 79 - 5 - HB3 GLU 101 - QG1 VAL 69 lone 3 85 - 4 - HG3 PRO 100 - QG1 VAL 69 lone 3 99 - 3 - HG2 PRO 100 - QG1 VAL 69 lone 3 99 - 3 - HB3 PRO 100 - QG1 VAL 69 lone 3 88 - 3 - HB3 GLN 89 - QG1 VAL 69 lone 3 94 - 3 - HB3 GLN 19 - QG1 VAL 69 lone 2 99 - 2 - HB VAL 6 - QG1 VAL 69 lone 2 90 - 2 - Peak 2191 from cnoeabs.peaks (0.78, 0.89, 22.09 ppm; 2.40 A): 1 out of 12 assignments used, quality = 1.00: * QG2 VAL 69 + QG1 VAL 69 OK 100 100 - 100 - 2.1=100 QD1 ILE 67 - QG1 VAL 69 OK 30 90 - 33 - 2135=10, 2.1/2119=4...(11) HG2 LYS 52 - QG1 VAL 69 OK 22 97 - 22 - 2.9/11217=3, 9413/9820=2...(9) QD1 ILE 11 - QG1 VAL 69 OK 17 98 - 17 - 4.9/9796=2, 4.2/9801=1...(5) HB3 LEU 55 - QG1 VAL 69 OK 15 99 - 15 - 3.1/8451=4, 1676/8451=1 QD2 LEU 36 - QG1 VAL 69 OK 14 99 - 14 - 9161/9803=1 QG2 ILE 90 - QG1 VAL 69 lone 10 100 - 10 - QG2 ILE 28 - QG1 VAL 69 lone 9 100 - 9 - 766/4.2=1 QG1 VAL 29 - QG1 VAL 69 lone 7 82 - 9 - 809/4.2=1, 4.2/9796=1 QD1 ILE 23 - QG1 VAL 69 lone 6 85 - 7 - QG2 ILE 23 - QG1 VAL 69 lone 5 87 - 5 - QD2 LEU 109 - QG1 VAL 69 lone 3 85 - 3 - Peak 2192 from cnoeabs.peaks (0.89, 0.89, 22.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 69 + QG1 VAL 69 OK 100 100 - 100 Peak 2193 from cnoeabs.peaks (8.17, 0.89, 22.09 ppm; 3.29 A): 2 out of 7 assignments used, quality = 0.94: * H LEU 70 + QG1 VAL 69 OK 83 100 - 83 - 4.2=47, 3.6/2189=14...(18) H PHE 10 + QG1 VAL 69 OK 63 100 - 64 - 3.0/9803=18, 2187/2.1=9...(15) H VAL 29 - QG1 VAL 69 OK 22 91 - 24 - 2187/2.1=4, 6934/4.0=3...(6) H PHE 79 - QG1 VAL 69 OK 13 97 - 13 - 6934/4.0=2, 2187/2.1=2...(5) HE3 TRP 42 - QG1 VAL 69 lone 8 99 - 8 - 2187/2.1=1 H VAL 6 - QG1 VAL 69 lone 3 73 - 4 - H HIS 111 - QG1 VAL 69 lone 1 59 - 1 - Peak 2194 from cnoeabs.peaks (8.17, 3.95, 57.67 ppm; 3.78 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 70 + HA LEU 70 OK 100 100 - 100 - 3.0=100 H VAL 29 + HA LEU 70 OK 48 91 - 53 - 9067=11, 3.6/10331=5...(23) H PHE 10 - HA LEU 70 OK 40 100 - 40 - 6959/3.6=6, 2205/2.9=5...(14) HE3 TRP 42 - HA LEU 70 OK 26 99 - 27 - 2205/2.9=3, 2214/2.9=3...(11) H PHE 79 - HA LEU 70 OK 14 97 - 15 - 6959/3.6=2, 2205/2.9=2...(7) H VAL 6 - HA LEU 70 lone 3 73 - 4 - H HIS 111 - HA LEU 70 lone 2 59 - 4 - 4.6/7023=2 Peak 2195 from cnoeabs.peaks (3.95, 3.95, 57.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + HA LEU 70 OK 100 100 - 100 Peak 2196 from cnoeabs.peaks (1.61, 3.95, 57.67 ppm; 3.84 A): 3 out of 17 assignments used, quality = 1.00: * HB2 LEU 70 + HA LEU 70 OK 100 100 - 100 - 2.9=100 HB2 LEU 55 + HA LEU 70 OK 53 100 - 54 - 3.1/2200=10, 1667/4.0=8...(22) HG13 ILE 67 + HA LEU 70 OK 48 99 - 48 - 3.2/9822=6, ~8432=4...(18) HB ILE 28 - HA LEU 70 OK 45 97 - 46 - 4.5/9067=6, 3.0/10331=6...(16) HB ILE 11 - HA LEU 70 OK 41 85 - 48 - 3.2/10837=6, 2.9/2198=5...(22) HD2 LYS 31 - HA LEU 70 OK 30 94 - 32 - 3.0/2198=3, 2216/2.9=2...(18) HD3 LYS 31 - HA LEU 70 OK 30 94 - 32 - 3.0/2198=3, 2216/2.9=2...(18) HB2 ARG 66 - HA LEU 70 OK 23 95 - 24 - 9705/4.0=3, 2232/4.0=3...(9) HB3 PRO 43 - HA LEU 70 OK 15 68 - 22 - ~11283=3, 2.3/2197=2...(10) HG13 ILE 77 - HA LEU 70 OK 12 71 - 16 - 1.8/8466=4, ~9968=2, 3.0/2198=1 HD2 LYS 58 - HA LEU 70 OK 11 96 - 11 - HB2 GLN 50 - HA LEU 70 lone 8 93 - 8 - HB2 ARG 44 - HA LEU 70 lone 6 96 - 6 - HB3 LYS 13 - HA LEU 70 lone 5 100 - 5 - HG2 ARG 44 - HA LEU 70 lone 4 71 - 5 - HG3 ARG 44 - HA LEU 70 lone 3 68 - 5 - QB ALA 62 - HA LEU 70 lone 3 77 - 4 - Peak 2197 from cnoeabs.peaks (1.95, 3.95, 57.67 ppm; 3.83 A): 2 out of 17 assignments used, quality = 1.00: * HB3 LEU 70 + HA LEU 70 OK 100 100 - 100 - 2.9=100 HB VAL 69 + HA LEU 70 OK 62 88 - 70 - 2.1/9799=22, 10472/4.0=9...(18) HG13 ILE 90 - HA LEU 70 OK 30 100 - 31 - 2208/2.9=3, 2.1/10329=3...(10) HB2 LYS 31 - HA LEU 70 OK 27 77 - 35 - 4.6/8208=4, 3.0/2198=3...(21) HG3 PRO 43 - HA LEU 70 OK 21 88 - 23 - 2208/2.9=2, ~6942=2...(14) HB2 GLN 27 - HA LEU 70 OK 20 84 - 24 - 4.0/8980=5, 9819/4.0=3...(10) HB ILE 90 - HA LEU 70 OK 19 61 - 31 - 2219/4.0=3, 2215=3...(10) HB3 GLN 27 - HA LEU 70 OK 19 79 - 24 - 4.0/8980=5, 9819/4.0=3...(10) HB3 GLU 63 - HA LEU 70 OK 15 100 - 15 - 3.0/9669=2, 2208/2.9=1...(4) HB2 GLU 56 - HA LEU 70 poor 9 68 - 13 - ~2204=2, ~2213=2...(4) HB2 GLU 54 - HA LEU 70 lone 9 99 - 9 - HB3 GLU 101 - HA LEU 70 lone 6 100 - 6 - 6962/3.6=1 HG2 PRO 100 - HA LEU 70 lone 6 98 - 6 - HG3 PRO 100 - HA LEU 70 lone 6 98 - 6 - HB2 GLU 94 - HA LEU 70 lone 5 75 - 7 - ~6942=1, 6943/3.0=1 HB3 GLN 89 - HA LEU 70 lone 4 100 - 4 - HB3 GLN 19 - HA LEU 70 lone 3 75 - 4 - Peak 2198 from cnoeabs.peaks (1.43, 3.95, 57.67 ppm; 3.82 A): 2 out of 10 assignments used, quality = 0.98: * HG LEU 70 + HA LEU 70 OK 95 100 - 95 - 4.3=72, 2.1/2199=42...(20) HG13 ILE 11 + HA LEU 70 OK 50 100 - 50 - 2.1/10837=8, 6949/3.0=6...(21) HB3 LYS 52 - HA LEU 70 OK 38 73 - 52 - 1.8/8466=12, 9411/4.0=11...(15) HG2 LYS 31 - HA LEU 70 OK 34 100 - 34 - 858/2.9=4, 2209/2.9=4...(12) QB ALA 47 - HA LEU 70 OK 27 100 - 27 - 9282/3.0=6, 3.6/2202=3...(9) HB2 LEU 36 - HA LEU 70 OK 13 75 - 17 - 2209/2.9=2, 8255/2.9=1...(6) HB ILE 77 - HA LEU 70 OK 11 70 - 16 - 3.0/8466=3, ~9968=2...(4) QB ALA 57 - HA LEU 70 lone 8 97 - 8 - 8357/2.9=2, 2209/2.9=1 HG3 LYS 58 - HA LEU 70 lone 5 59 - 8 - 3.0/2203=1 HB2 LYS 88 - HA LEU 70 lone 4 65 - 6 - Peak 2199 from cnoeabs.peaks (-0.14, 3.95, 57.67 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.88: * QD2 LEU 70 + HA LEU 70 OK 88 100 - 88 - 4.0=51, 6950/3.0=22...(26) Peak 2200 from cnoeabs.peaks (0.42, 3.95, 57.67 ppm; 3.71 A): 2 out of 3 assignments used, quality = 0.99: * QD1 LEU 70 + HA LEU 70 OK 97 100 - 97 - 4.0=81, 2.1/2199=41...(19) QD1 LEU 55 + HA LEU 70 OK 62 99 - 63 - 8566/4.0=11, 6951/3.0=11...(20) QD2 LEU 15 - HA LEU 70 OK 23 93 - 24 - 2211/2.9=4, 6951/3.0=4...(6) Peak 2201 from cnoeabs.peaks (8.94, 3.95, 57.67 ppm; 4.76 A): 3 out of 4 assignments used, quality = 1.00: * H ASN 71 + HA LEU 70 OK 100 100 - 100 - 3.6=100 H GLY 30 + HA LEU 70 OK 64 100 - 64 - 6952/3.0=11, 4.6/9067=9...(19) H ILE 11 + HA LEU 70 OK 46 81 - 57 - 6952/3.0=10, 2229/4.3=7...(19) H ALA 24 - HA LEU 70 OK 28 92 - 30 - 6952/3.0=4, 2237/4.0=4...(11) Peak 2202 from cnoeabs.peaks (8.38, 3.95, 57.67 ppm; 4.22 A): 6 out of 7 assignments used, quality = 0.95: * H ALA 73 + HA LEU 70 OK 79 100 - 79 - 7023=31, 2.9/2327=31...(12) H ASP 53 + HA LEU 70 OK 38 100 - 38 - 4.7/8466=8, 9843/4.0=7...(11) H TRP 48 + HA LEU 70 OK 32 71 - 45 - 7.5/9831=9, 5.6/10818=7...(13) H VAL 103 + HA LEU 70 OK 20 100 - 20 - 6972/3.6=4, 10479/3.0=4...(8) H GLU 110 + HA LEU 70 OK 16 85 - 18 - 7023=4, 9902/4.0=3...(6) H ASP 18 + HA LEU 70 OK 12 92 - 13 - 10479/3.0=3, 9843/4.0=2...(4) H ILE 77 - HA LEU 70 poor 8 70 - 12 - 4.9/8466=2, 2328/2327=2...(5) Peak 2203 from cnoeabs.peaks (1.52, 3.95, 57.67 ppm; 3.27 A): 2 out of 9 assignments used, quality = 0.73: * QB ALA 73 + HA LEU 70 OK 69 100 - 69 - 2327=38, 8496/4.0=17...(12) HG LEU 12 + HA LEU 70 OK 10 100 - 10 - 8449/9799=2, 10484/4.0=1...(4) HG LEU 109 - HA LEU 70 lone 5 99 - 5 - HB3 LYS 84 - HA LEU 70 lone 4 100 - 4 - HB3 LEU 109 - HA LEU 70 lone 4 77 - 5 - 4.2/7023=1 HB3 LYS 58 - HA LEU 70 lone 3 81 - 4 - HD3 LYS 88 - HA LEU 70 lone 2 100 - 2 - HD2 LYS 88 - HA LEU 70 lone 2 100 - 2 - HB3 LEU 83 - HA LEU 70 lone 2 73 - 2 - Peak 2204 from cnoeabs.peaks (3.56, 1.61, 40.19 ppm; 4.37 A): 3 out of 6 assignments used, quality = 0.95: * HA ILE 67 + HB2 LEU 70 OK 80 100 - 80 - 8426/3.1=19, 2213/1.8=13...(23) HA TRP 48 + HB2 LEU 70 OK 61 94 - 65 - 9328/3.1=24, 6.4/9835=14...(15) HA GLU 56 + HB2 LEU 70 OK 36 94 - 39 - 2213/1.8=5, ~6720=5...(12) HA THR 74 - HB2 LEU 70 OK 28 94 - 30 - 8502/9835=8, 8463/3.1=5...(7) HD2 PRO 43 - HB2 LEU 70 OK 21 70 - 31 - 2213/1.8=4, ~1207=3...(16) HB3 TRP 60 - HB2 LEU 70 OK 15 98 - 15 - 2213/1.8=2, 6955/4.6=2...(6) Peak 2205 from cnoeabs.peaks (8.17, 1.61, 40.19 ppm; 4.11 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 70 + HB2 LEU 70 OK 100 100 - 100 - 4.0=100 H PHE 10 + HB2 LEU 70 OK 46 100 - 47 - 2230/3.1=6, 2214/1.8=6...(13) H VAL 29 - HB2 LEU 70 OK 43 91 - 47 - 9067/2.9=9, 6368=6...(15) HE3 TRP 42 - HB2 LEU 70 OK 32 99 - 33 - 2.5/9834=5, 2214/1.8=5...(12) H PHE 79 - HB2 LEU 70 OK 16 97 - 16 - 2230/3.1=2, 2214/1.8=2...(6) H VAL 6 - HB2 LEU 70 lone 4 73 - 5 - H HIS 111 - HB2 LEU 70 lone 2 59 - 3 - Peak 2206 from cnoeabs.peaks (3.95, 1.61, 40.19 ppm; 4.07 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 70 + HB2 LEU 70 OK 100 100 - 100 - 2.9=100 HB THR 33 + HB2 LEU 70 OK 51 100 - 51 - 2215/1.8=9, 2231/3.1=9...(11) HA3 GLY 30 - HB2 LEU 70 OK 34 79 - 43 - 2215/1.8=6, 2231/3.1=6...(14) Peak 2207 from cnoeabs.peaks (1.61, 1.61, 40.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 70 + HB2 LEU 70 OK 100 100 - 100 Peak 2208 from cnoeabs.peaks (1.95, 1.61, 40.19 ppm; 3.58 A): 2 out of 17 assignments used, quality = 1.00: * HB3 LEU 70 + HB2 LEU 70 OK 100 100 - 100 - 1.8=100 HB VAL 69 + HB2 LEU 70 OK 66 88 - 74 - ~8577=14, ~9820=10...(26) HG13 ILE 90 - HB2 LEU 70 OK 32 100 - 32 - 2225/2.9=2, 2233/3.1=2...(12) HB2 LYS 31 - HB2 LEU 70 OK 26 77 - 35 - 3.0/2209=3, 3.0/874=3...(22) HG3 PRO 43 - HB2 LEU 70 OK 22 88 - 25 - 2.3/2204=2, ~1207=2...(11) HB2 GLN 27 - HB2 LEU 70 OK 19 84 - 23 - 9819/3.1=2, ~9819=2...(8) HB ILE 90 - HB2 LEU 70 OK 19 61 - 31 - 2219/3.1=3, 2215/2.9=2...(8) HB3 GLN 27 - HB2 LEU 70 OK 18 79 - 23 - 9819/3.1=2, ~9819=2...(8) HB3 GLU 63 - HB2 LEU 70 OK 15 100 - 15 - 3.0/1963=1, ~9669=1, 2197/2.9=1 HB2 GLU 56 - HB2 LEU 70 OK 15 68 - 22 - 3.0/2204=3, ~9517=3...(9) HB2 GLU 54 - HB2 LEU 70 lone 10 99 - 10 - 4.6/6703=1 HG2 PRO 100 - HB2 LEU 70 lone 5 98 - 5 - HG3 PRO 100 - HB2 LEU 70 lone 5 98 - 5 - HB3 GLU 101 - HB2 LEU 70 lone 4 100 - 4 - HB3 GLN 89 - HB2 LEU 70 lone 3 100 - 3 - HB2 GLU 94 - HB2 LEU 70 lone 3 75 - 4 - HB3 GLN 19 - HB2 LEU 70 lone 2 75 - 3 - Peak 2209 from cnoeabs.peaks (1.43, 1.61, 40.19 ppm; 3.96 A): 4 out of 10 assignments used, quality = 1.00: * HG LEU 70 + HB2 LEU 70 OK 100 100 - 100 - 2.9=100 HB3 LYS 52 + HB2 LEU 70 OK 64 73 - 88 - ~8332=16, 9411/3.1=14...(36) HG13 ILE 11 + HB2 LEU 70 OK 64 100 - 64 - ~8935=9, 2198/2.9=5...(31) HG2 LYS 31 + HB2 LEU 70 OK 46 100 - 46 - 858/1.8=5, 2234/3.1=4...(23) QB ALA 47 - HB2 LEU 70 OK 29 100 - 29 - 9282/4.0=5, 5.0/2204=4...(10) HB2 LEU 36 - HB2 LEU 70 OK 20 75 - 27 - 3.1/10871=2, 8255/1.8=2...(10) QB ALA 57 - HB2 LEU 70 OK 14 97 - 14 - 8357/1.8=2 HB ILE 77 - HB2 LEU 70 OK 11 70 - 16 - ~8466=2, 2198/2.9=1 HG3 LYS 58 - HB2 LEU 70 poor 9 59 - 15 - 1.8/1788=1 HB2 LYS 88 - HB2 LEU 70 lone 4 65 - 7 - Peak 2210 from cnoeabs.peaks (-0.14, 1.61, 40.19 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + HB2 LEU 70 OK 100 100 - 100 - 3.1=100 Peak 2211 from cnoeabs.peaks (0.42, 1.61, 40.19 ppm; 3.68 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 70 + HB2 LEU 70 OK 100 100 - 100 - 3.1=100 QD1 LEU 55 + HB2 LEU 70 OK 73 99 - 74 - 8566/3.1=15, 2220/1.8=12...(32) QD2 LEU 15 - HB2 LEU 70 OK 30 93 - 32 - 2220/1.8=5, 2236/3.1=4...(9) Peak 2212 from cnoeabs.peaks (8.94, 1.61, 40.19 ppm; 5.26 A): 3 out of 4 assignments used, quality = 1.00: * H ASN 71 + HB2 LEU 70 OK 100 100 - 100 - 4.6=100 H GLY 30 + HB2 LEU 70 OK 64 100 - 64 - 2229/2.9=11, 2201/2.9=10...(14) H ILE 11 + HB2 LEU 70 OK 51 81 - 64 - 2229/2.9=10, 6952/4.0=10...(18) H ALA 24 - HB2 LEU 70 OK 30 92 - 33 - 2237/3.1=5, 2201/2.9=5...(8) Peak 2213 from cnoeabs.peaks (3.56, 1.95, 40.19 ppm; 4.20 A): 3 out of 12 assignments used, quality = 0.94: * HA ILE 67 + HB3 LEU 70 OK 79 100 - 79 - 8426/3.1=18, 2098=14...(24) HA TRP 48 + HB3 LEU 70 OK 57 94 - 61 - 9328/3.1=22, 6.4/9836=11...(15) HA GLU 56 + HB3 LEU 70 OK 32 94 - 34 - 2204/1.8=5, ~6720=4...(12) HA THR 74 - HB3 LEU 70 OK 28 94 - 30 - 8502/9836=6, 8463/3.1=5...(8) HD2 PRO 43 - HB3 LEU 70 OK 21 70 - 30 - 1.8/1207=3, 2204/1.8=3...(16) HB3 TRP 60 - HB3 LEU 70 OK 13 98 - 13 - 2204/1.8=2, 6955/4.6=2...(5) HA ILE 67 - HB ILE 90 poor 6 49 - 11 - 2098/3.0=1, 2094/2.1=1 HA TRP 48 - HB ILE 90 lone 3 42 - 7 - 9328/2219=1 HA THR 74 - HB ILE 90 lone 2 42 - 5 - HA GLU 56 - HB ILE 90 lone 1 42 - 3 - HB3 TRP 60 - HB ILE 90 lone 1 46 - 2 - HD2 PRO 43 - HB ILE 90 lone 1 28 - 3 - Peak 2214 from cnoeabs.peaks (8.17, 1.95, 40.19 ppm; 3.97 A): 1 out of 14 assignments used, quality = 1.00: * H LEU 70 + HB3 LEU 70 OK 100 100 - 100 - 4.0=98, 6950/3.1=33...(18) H PHE 10 - HB3 LEU 70 OK 40 100 - 41 - 2205/1.8=7, 2230/3.1=6...(12) H VAL 29 - HB3 LEU 70 OK 37 91 - 40 - 9067/2.9=9, 2205/1.8=6...(13) HE3 TRP 42 - HB3 LEU 70 OK 30 99 - 30 - 2205/1.8=5, 2222/2.9=4...(11) H PHE 79 - HB3 LEU 70 OK 15 97 - 15 - 2230/3.1=2, 2205/1.8=2...(6) H LEU 70 - HB ILE 90 OK 13 49 - 26 - 4.4/2219=3, 6943=2...(15) H PHE 10 - HB ILE 90 poor 9 49 - 19 - 8043/3.2=6, ~8717=3...(5) H VAL 29 - HB ILE 90 poor 7 40 - 17 - 6372/3.2=6, 766/2.1=3...(4) H VAL 6 - HB3 LEU 70 lone 3 73 - 5 - H HIS 111 - HB3 LEU 70 lone 2 59 - 3 - H PHE 79 - HB ILE 90 lone 1 45 - 3 - HE3 TRP 42 - HB ILE 90 lone 1 47 - 2 - H VAL 6 - HB ILE 90 lone 1 30 - 2 - H HIS 111 - HB ILE 90 lone 0 23 - 1 - Peak 2215 from cnoeabs.peaks (3.95, 1.95, 40.19 ppm; 4.16 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 70 + HB3 LEU 70 OK 100 100 - 100 - 2.9=100 HB THR 33 + HB3 LEU 70 OK 52 100 - 52 - 2206/1.8=11, 2231/3.1=9...(12) HA3 GLY 30 - HB3 LEU 70 OK 36 79 - 46 - 2206/1.8=7, 2231/3.1=6...(14) HA LEU 70 - HB ILE 90 OK 18 49 - 37 - 4.0/2219=4, 2197/3.0=3...(13) HB THR 33 - HB ILE 90 OK 14 49 - 28 - 9103/3.2=6, ~11005=3...(11) HA3 GLY 30 - HB ILE 90 lone 2 33 - 5 - Peak 2216 from cnoeabs.peaks (1.61, 1.95, 40.19 ppm; 3.62 A): 4 out of 34 assignments used, quality = 1.00: * HB2 LEU 70 + HB3 LEU 70 OK 100 100 - 100 - 1.8=100 HB2 LEU 55 + HB3 LEU 70 OK 68 100 - 68 - 1667/3.1=9, 3.1/2220=9...(37) HG13 ILE 67 + HB3 LEU 70 OK 66 99 - 67 - ~10468=11, 2.1/8432=8...(29) HB2 ARG 66 + HB3 LEU 70 OK 48 95 - 51 - ~9708=5, ~10485=4...(26) HB ILE 11 - HB3 LEU 70 OK 43 85 - 51 - ~8935=5, 158/2.9=4...(29) HD2 LYS 31 - HB3 LEU 70 OK 40 94 - 43 - 3.0/2218=3, 3.0/869=3...(24) HD3 LYS 31 - HB3 LEU 70 OK 40 94 - 43 - 3.0/2218=3, 3.0/869=3...(24) HB ILE 28 - HB3 LEU 70 OK 30 97 - 31 - 758/4.0=3, 2196/2.9=3...(15) HB ILE 28 - HB ILE 90 OK 24 45 - 53 - 757/3.2=7, 754/2.1=4...(34) HB2 LEU 70 - HB ILE 90 OK 16 49 - 33 - 3.1/2219=4, 2208=3...(8) HB3 PRO 43 - HB3 LEU 70 OK 15 68 - 22 - 3.0/2213=2, 3.0/1207=2...(10) HB ILE 11 - HB ILE 90 OK 15 36 - 40 - 8761/3.2=8, ~8762=5...(16) HD2 LYS 58 - HB3 LEU 70 OK 11 96 - 12 - HG13 ILE 77 - HB3 LEU 70 poor 9 71 - 12 - ~8466=2, ~10789=1 HB2 GLN 50 - HB3 LEU 70 lone 8 93 - 8 - HB2 ARG 44 - HB3 LEU 70 lone 7 96 - 7 - 3.9/6528=1 HG13 ILE 67 - HB ILE 90 poor 6 48 - 12 - HB3 LYS 13 - HB3 LEU 70 lone 5 100 - 5 - HB2 LEU 55 - HB ILE 90 lone 5 49 - 10 - QB ALA 62 - HB3 LEU 70 lone 4 77 - 6 - HG2 ARG 44 - HB3 LEU 70 lone 4 71 - 6 - HB2 ARG 66 - HB ILE 90 lone 4 43 - 9 - 3.0/2031=1 HG3 ARG 44 - HB3 LEU 70 lone 4 68 - 6 - HD3 LYS 31 - HB ILE 90 lone 4 42 - 9 - HD2 LYS 31 - HB ILE 90 lone 4 42 - 9 - QB ALA 62 - HB ILE 90 lone 3 32 - 9 - 9657/3.0=2, 1954/4.0=2 HD2 LYS 58 - HB ILE 90 lone 2 44 - 5 - HB3 LYS 13 - HB ILE 90 lone 1 49 - 2 - HB2 GLN 50 - HB ILE 90 lone 1 41 - 2 - HG13 ILE 77 - HB ILE 90 lone 1 29 - 2 - HB2 ARG 44 - HB ILE 90 lone 1 44 - 1 - HB3 PRO 43 - HB ILE 90 lone 1 27 - 2 - HG2 ARG 44 - HB ILE 90 lone 0 29 - 1 - HG3 ARG 44 - HB ILE 90 lone 0 27 - 1 - Peak 2217 from cnoeabs.peaks (1.95, 1.95, 40.19 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 70 + HB3 LEU 70 OK 100 100 - 100 HB ILE 90 - HB ILE 90 OK 24 24 - 100 Peak 2218 from cnoeabs.peaks (1.43, 1.95, 40.19 ppm; 3.91 A): 4 out of 20 assignments used, quality = 1.00: * HG LEU 70 + HB3 LEU 70 OK 100 100 - 100 - 2.9=100 HB3 LYS 52 + HB3 LEU 70 OK 64 73 - 87 - ~8332=15, 9411/3.1=14...(36) HG13 ILE 11 + HB3 LEU 70 OK 59 100 - 59 - ~8935=9, 2209/1.8=6...(28) HG2 LYS 31 + HB3 LEU 70 OK 48 100 - 48 - 2209/1.8=5, 858=4...(25) QB ALA 47 - HB3 LEU 70 OK 26 100 - 26 - 9282/4.0=5, 5.0/2213=4...(8) HG13 ILE 11 - HB ILE 90 OK 25 49 - 51 - 8764/3.2=10, ~8763=7...(19) HB2 LEU 36 - HB3 LEU 70 OK 19 75 - 26 - 3.1/8253=2, 2209/1.8=2...(12) HG LEU 70 - HB ILE 90 OK 18 49 - 36 - 2.1/2219=5, 2225/3.0=3...(13) QB ALA 57 - HB3 LEU 70 OK 13 97 - 13 - 8357=3, 2209/1.8=1 HB2 LEU 36 - HB ILE 90 OK 12 31 - 40 - 8255=3, 3.1/8253=3...(20) HB ILE 77 - HB3 LEU 70 OK 10 70 - 15 - ~8466=2, 2198/2.9=1, 2209/1.8=1 HG3 LYS 58 - HB3 LEU 70 poor 7 59 - 12 - HG2 LYS 31 - HB ILE 90 poor 7 49 - 14 - 858=1, 1.8/869=1, 10823/4.0=1 QB ALA 47 - HB ILE 90 lone 4 49 - 9 - 9284/4.0=3, 8303/2.1=2 HB2 LYS 88 - HB3 LEU 70 lone 4 65 - 6 - HB3 LYS 52 - HB ILE 90 poor 4 30 - 13 - 10823/4.0=1 QB ALA 57 - HB ILE 90 lone 3 45 - 6 - 1744/1616=1 HB2 LYS 88 - HB ILE 90 lone 2 26 - 8 - 10823/4.0=3 HG3 LYS 58 - HB ILE 90 lone 1 23 - 4 - HB ILE 77 - HB ILE 90 lone 1 28 - 3 - Peak 2219 from cnoeabs.peaks (-0.14, 1.95, 40.19 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 70 + HB3 LEU 70 OK 100 100 - 100 - 3.1=100 QD2 LEU 70 - HB ILE 90 OK 18 49 - 36 - 2233/3.0=3, 2.1/2220=3...(15) Peak 2220 from cnoeabs.peaks (0.42, 1.95, 40.19 ppm; 3.60 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 70 + HB3 LEU 70 OK 100 100 - 100 - 3.1=100 QD1 LEU 55 + HB3 LEU 70 OK 71 99 - 72 - 8566/3.1=14, 2211/1.8=13...(29) QD2 LEU 15 - HB3 LEU 70 OK 28 93 - 30 - 2211/1.8=5, 2236/3.1=4...(9) QD1 LEU 70 - HB ILE 90 OK 14 49 - 29 - 2.1/2219=4, 2.1/2225=2...(11) QD1 LEU 55 - HB ILE 90 poor 5 47 - 11 - QD2 LEU 15 - HB ILE 90 lone 1 41 - 2 - Peak 2221 from cnoeabs.peaks (8.94, 1.95, 40.19 ppm; 4.86 A): 2 out of 8 assignments used, quality = 1.00: * H ASN 71 + HB3 LEU 70 OK 100 100 - 100 - 4.6=100 H GLY 30 + HB3 LEU 70 OK 59 100 - 59 - 2229/2.9=10, 2201/2.9=9...(15) H ILE 11 - HB3 LEU 70 OK 44 81 - 54 - 2229/2.9=9, 6952/4.0=9...(17) H ALA 24 - HB3 LEU 70 OK 25 92 - 27 - 2237/3.1=4, 2212/1.8=4...(8) H ASN 71 - HB ILE 90 OK 12 49 - 23 - 4.9/2219=4, 3.6/2215=3...(9) H ILE 11 - HB ILE 90 poor 6 34 - 18 - ~9046=3, 6092/2.1=2...(6) H ALA 24 - HB ILE 90 poor 4 41 - 11 - 6291/4.0=3, 6294/2.1=2 H GLY 30 - HB ILE 90 lone 4 49 - 9 - Peak 2222 from cnoeabs.peaks (8.17, 1.43, 26.43 ppm; 3.91 A): 2 out of 7 assignments used, quality = 0.96: * H LEU 70 + HG LEU 70 OK 93 100 - 93 - 5.0=48, 6950/2.1=40...(18) H PHE 10 + HG LEU 70 OK 39 100 - 39 - 2230/2.1=7, 2205/2.9=5...(11) H VAL 29 - HG LEU 70 OK 34 91 - 38 - 9067/4.3=6, 2230/2.1=6...(10) HE3 TRP 42 - HG LEU 70 OK 29 99 - 29 - 2230/2.1=5, 2205/2.9=4...(12) H PHE 79 - HG LEU 70 OK 12 97 - 13 - 2230/2.1=3, 2238/2.1=2...(5) H VAL 6 - HG LEU 70 lone 3 73 - 4 - H HIS 111 - HG LEU 70 lone 2 59 - 3 - Peak 2223 from cnoeabs.peaks (3.95, 1.43, 26.43 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 70 + HG LEU 70 OK 100 100 - 100 - 4.3=100 HB THR 33 + HG LEU 70 OK 50 100 - 50 - 2.1/9106=12, 2231/2.1=11...(8) HA3 GLY 30 - HG LEU 70 OK 34 79 - 43 - 2.9/2229=8, 2231/2.1=7...(10) Peak 2224 from cnoeabs.peaks (1.61, 1.43, 26.43 ppm; 3.10 A): 3 out of 17 assignments used, quality = 1.00: * HB2 LEU 70 + HG LEU 70 OK 100 100 - 100 - 2.9=100 HB2 LEU 55 + HG LEU 70 OK 57 100 - 57 - 1667/2.1=8, 3.1/2228=7...(25) HG13 ILE 67 + HG LEU 70 OK 55 99 - 56 - ~10468=10, ~8429=7...(24) HB2 ARG 66 - HG LEU 70 OK 41 95 - 43 - ~9708=4, ~8421=4...(20) HB ILE 11 - HG LEU 70 OK 38 85 - 45 - 158=7, 2.1/166=5...(19) HD3 LYS 31 - HG LEU 70 OK 32 94 - 35 - 3.0/871=3, 2232/2.1=2...(16) HD2 LYS 31 - HG LEU 70 OK 32 94 - 35 - 3.0/871=3, 2232/2.1=2...(16) HB ILE 28 - HG LEU 70 OK 21 97 - 21 - 4.5/2222=2, 3.2/8552=2...(7) HB3 PRO 43 - HG LEU 70 poor 9 68 - 13 - 2.3/2225=1 HD2 LYS 58 - HG LEU 70 lone 8 96 - 9 - HB2 GLN 50 - HG LEU 70 lone 6 93 - 6 - HG13 ILE 77 - HG LEU 70 lone 6 71 - 8 - 2.1/10789=2 HB3 LYS 13 - HG LEU 70 lone 4 100 - 4 - HB2 ARG 44 - HG LEU 70 lone 4 96 - 4 - QB ALA 62 - HG LEU 70 lone 2 77 - 2 - HG2 ARG 44 - HG LEU 70 lone 2 71 - 3 - HG3 ARG 44 - HG LEU 70 lone 2 68 - 3 - Peak 2225 from cnoeabs.peaks (1.95, 1.43, 26.43 ppm; 4.07 A): 2 out of 17 assignments used, quality = 1.00: * HB3 LEU 70 + HG LEU 70 OK 100 100 - 100 - 2.9=100 HB VAL 69 + HG LEU 70 OK 75 88 - 85 - ~8577=24, ~8451=17...(21) HG13 ILE 90 - HG LEU 70 OK 38 100 - 38 - 2233/2.1=3, 2208/2.9=3...(14) HB2 LYS 31 - HG LEU 70 OK 37 77 - 48 - 1.8/849=5, 3.0/871=5...(30) HB ILE 90 - HG LEU 70 OK 23 61 - 38 - 2219/2.1=5, 10682=3...(15) HG3 PRO 43 - HG LEU 70 OK 23 88 - 26 - 2233/2.1=2, 2208/2.9=2...(16) HB2 GLN 27 - HG LEU 70 OK 23 84 - 27 - 9819/2.1=4, ~9819=3...(11) HB3 GLN 27 - HG LEU 70 OK 21 79 - 27 - 9819/2.1=4, ~9819=3...(12) HB2 GLU 56 - HG LEU 70 OK 19 68 - 28 - ~9517=5, ~9520=5...(12) HB3 GLU 63 - HG LEU 70 OK 13 100 - 13 - 2208/2.9=1, 2233/2.1=1 HB2 GLU 54 - HG LEU 70 OK 12 99 - 12 - 3.0/1622=2, 2233/2.1=1 HG3 PRO 100 - HG LEU 70 lone 6 98 - 6 - HG2 PRO 100 - HG LEU 70 lone 6 98 - 6 - HB3 GLN 89 - HG LEU 70 lone 6 100 - 6 - 4.7/10823=2 HB3 GLU 101 - HG LEU 70 lone 5 100 - 5 - HB2 GLU 94 - HG LEU 70 lone 4 75 - 5 - HB3 GLN 19 - HG LEU 70 lone 2 75 - 2 - Peak 2226 from cnoeabs.peaks (1.43, 1.43, 26.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 70 + HG LEU 70 OK 100 100 - 100 Peak 2227 from cnoeabs.peaks (-0.14, 1.43, 26.43 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + HG LEU 70 OK 100 100 - 100 - 2.1=100 Peak 2228 from cnoeabs.peaks (0.42, 1.43, 26.43 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 70 + HG LEU 70 OK 100 100 - 100 - 2.1=100 QD1 LEU 55 + HG LEU 70 OK 71 99 - 71 - 8566/2.1=18, 2211/2.9=9...(25) QD2 LEU 15 - HG LEU 70 OK 27 93 - 28 - 2236/2.1=5, 2211/2.9=4...(12) Peak 2229 from cnoeabs.peaks (8.94, 1.43, 26.43 ppm; 4.29 A): 4 out of 4 assignments used, quality = 0.94: * H ASN 71 + HG LEU 70 OK 75 100 - 75 - 6964/2.1=31, 6965/2.1=20...(13) H GLY 30 + HG LEU 70 OK 48 100 - 48 - 2237/2.1=8, 2221/2.9=6...(12) H ILE 11 + HG LEU 70 OK 45 81 - 56 - 6091=7, 2237/2.1=7...(18) H ALA 24 + HG LEU 70 OK 20 92 - 21 - 2237/2.1=4, 2212/2.9=3...(7) Peak 2230 from cnoeabs.peaks (8.17, -0.14, 20.06 ppm; 3.63 A): 2 out of 7 assignments used, quality = 0.97: * H LEU 70 + QD2 LEU 70 OK 95 100 - 95 - 4.4=56, 3.0/2199=32...(22) H PHE 10 + QD2 LEU 70 OK 43 100 - 43 - 2222/2.1=6, 2205/3.1=4...(13) H VAL 29 - QD2 LEU 70 OK 33 91 - 37 - 9067/4.0=6, 2222/2.1=5...(13) HE3 TRP 42 - QD2 LEU 70 OK 29 99 - 29 - 2222/2.1=4, 2.5/9840=3...(12) H PHE 79 - QD2 LEU 70 OK 16 97 - 17 - 4.6/9839=2, 2222/2.1=2...(8) H VAL 6 - QD2 LEU 70 lone 4 73 - 6 - H HIS 111 - QD2 LEU 70 lone 2 59 - 4 - 4.6/9902=2 Peak 2231 from cnoeabs.peaks (3.95, -0.14, 20.06 ppm; 2.96 A): 3 out of 3 assignments used, quality = 0.90: * HA LEU 70 + QD2 LEU 70 OK 82 100 - 82 - 4.0=41, 3.0/6950=19...(25) HB THR 33 + QD2 LEU 70 OK 29 100 - 29 - 2223/2.1=4, 2206/3.1=4...(11) HA3 GLY 30 + QD2 LEU 70 OK 19 79 - 24 - 2223/2.1=3, 2206/3.1=3...(13) Peak 2232 from cnoeabs.peaks (1.61, -0.14, 20.06 ppm; 3.29 A): 4 out of 17 assignments used, quality = 1.00: * HB2 LEU 70 + QD2 LEU 70 OK 100 100 - 100 - 3.1=100 HB2 LEU 55 + QD2 LEU 70 OK 62 100 - 62 - 3.1/8566=12, 1667/2.1=10...(26) HG13 ILE 67 + QD2 LEU 70 OK 61 99 - 61 - 2.1/10468=15, ~8429=8...(24) HB2 ARG 66 + QD2 LEU 70 OK 50 95 - 53 - 3.0/9826=6, 1.8/10485=5...(20) HB ILE 11 - QD2 LEU 70 OK 41 85 - 48 - 3.2/8935=10, 2.1/8468=5...(22) HD3 LYS 31 - QD2 LEU 70 OK 36 94 - 38 - 3.0/9417=3, 3.0/9417=3...(12) HD2 LYS 31 - QD2 LEU 70 OK 36 94 - 38 - 3.0/9417=3, 3.0/9417=3...(12) HB ILE 28 - QD2 LEU 70 OK 25 97 - 26 - 758/4.4=3, 4.5/2230=2...(7) HB3 PRO 43 - QD2 LEU 70 OK 11 68 - 16 - 2.3/10484=2, 2.3/2233=1 HB2 GLN 50 - QD2 LEU 70 OK 11 93 - 11 - 4.6/9839=4 HD2 LYS 58 - QD2 LEU 70 OK 10 96 - 11 - HG13 ILE 77 - QD2 LEU 70 poor 8 71 - 11 - ~10789=1 HB3 LYS 13 - QD2 LEU 70 lone 8 100 - 8 - HB2 ARG 44 - QD2 LEU 70 lone 4 96 - 4 - QB ALA 62 - QD2 LEU 70 lone 3 77 - 3 - HG2 ARG 44 - QD2 LEU 70 lone 2 71 - 3 - HG3 ARG 44 - QD2 LEU 70 lone 2 68 - 3 - Peak 2233 from cnoeabs.peaks (1.95, -0.14, 20.06 ppm; 3.57 A): 2 out of 17 assignments used, quality = 1.00: * HB3 LEU 70 + QD2 LEU 70 OK 100 100 - 100 - 3.1=100 HB VAL 69 + QD2 LEU 70 OK 75 88 - 85 - 2.1/8577=31, 4.4/6950=18...(24) HG13 ILE 90 - QD2 LEU 70 OK 30 100 - 30 - 3.0/2219=4, 2225/2.1=3...(10) HB2 LYS 31 - QD2 LEU 70 OK 29 77 - 38 - 3.0/2234=3, 5.2/9417=3...(18) HB2 GLN 27 - QD2 LEU 70 OK 22 84 - 26 - 1.8/9819=3, 10472/2.1=3...(9) HB3 GLN 27 - QD2 LEU 70 OK 20 79 - 26 - 1.8/9819=3, 10472/2.1=3...(10) HG3 PRO 43 - QD2 LEU 70 OK 20 88 - 22 - 1.8/10484=2, 2208/3.1=2...(10) HB ILE 90 - QD2 LEU 70 OK 18 61 - 30 - 2219=5, 2220/2.1=2...(9) HB2 GLU 56 - QD2 LEU 70 OK 15 68 - 22 - ~9517=4, ~9520=4...(10) HB3 GLU 63 - QD2 LEU 70 OK 11 100 - 11 - 8432/10468=2, 2208/3.1=1 HB2 GLU 54 - QD2 LEU 70 lone 10 99 - 10 - HG2 PRO 100 - QD2 LEU 70 lone 5 98 - 5 - HG3 PRO 100 - QD2 LEU 70 lone 5 98 - 5 - HB3 GLU 101 - QD2 LEU 70 lone 5 100 - 5 - HB2 GLU 94 - QD2 LEU 70 lone 4 75 - 5 - HB3 GLN 89 - QD2 LEU 70 lone 4 100 - 4 - HB3 GLN 19 - QD2 LEU 70 lone 2 75 - 3 - Peak 2234 from cnoeabs.peaks (1.43, -0.14, 20.06 ppm; 2.99 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 70 + QD2 LEU 70 OK 100 100 - 100 - 2.1=100 HB3 LYS 52 + QD2 LEU 70 OK 61 73 - 84 - 3.0/8330=19, 4.0/8327=14...(33) HG13 ILE 11 - QD2 LEU 70 OK 42 100 - 42 - 2.1/8935=10, 3.2/8468=3...(17) HG2 LYS 31 - QD2 LEU 70 OK 31 100 - 31 - 858/3.1=2, 3.9/9417=2...(12) QB ALA 47 - QD2 LEU 70 OK 27 100 - 28 - 5.0/9328=7, 3.6/9843=3...(10) HB2 LEU 36 - QD2 LEU 70 OK 12 75 - 16 - 1.8/10485=1, 3.1/9823=1 HB ILE 77 - QD2 LEU 70 lone 6 70 - 9 - QB ALA 57 - QD2 LEU 70 lone 6 97 - 6 - HB2 LYS 88 - QD2 LEU 70 lone 4 65 - 7 - HG3 LYS 58 - QD2 LEU 70 lone 4 59 - 7 - Peak 2235 from cnoeabs.peaks (-0.14, -0.14, 20.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + QD2 LEU 70 OK 100 100 - 100 Peak 2236 from cnoeabs.peaks (0.42, -0.14, 20.06 ppm; 2.53 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 70 + QD2 LEU 70 OK 100 100 - 100 - 2.1=100 QD1 LEU 55 + QD2 LEU 70 OK 56 99 - 57 - 8566=16, 2228/2.1=6...(22) QD2 LEU 15 - QD2 LEU 70 OK 20 93 - 22 - 2228/2.1=2, 2211/3.1=2...(7) Peak 2237 from cnoeabs.peaks (8.94, -0.14, 20.06 ppm; 4.83 A): 3 out of 4 assignments used, quality = 1.00: * H ASN 71 + QD2 LEU 70 OK 100 100 - 100 - 4.9=97, 3.6/2199=42...(23) H GLY 30 + QD2 LEU 70 OK 63 100 - 63 - 2229/2.1=11, 6952/4.4=8...(18) H ILE 11 + QD2 LEU 70 OK 55 81 - 69 - 4.9/8935=15, 2229/2.1=10...(20) H ALA 24 - QD2 LEU 70 OK 34 92 - 37 - 2229/2.1=5, 2212/3.1=4...(13) Peak 2238 from cnoeabs.peaks (8.17, 0.42, 25.38 ppm; 3.70 A): 2 out of 14 assignments used, quality = 0.98: * H LEU 70 + QD1 LEU 70 OK 95 100 - 95 - 4.4=60, 6950/2.1=37...(18) H LEU 70 + QD1 LEU 55 OK 56 85 - 66 - 6951=16, 3.0/2200=10...(20) H PHE 10 - QD1 LEU 70 OK 41 100 - 41 - 2230/2.1=7, 2222/2.1=6...(14) H VAL 29 - QD1 LEU 70 OK 32 91 - 36 - 9067/4.0=6, 2230/2.1=5...(9) HE3 TRP 42 - QD1 LEU 70 OK 28 99 - 29 - 2230/2.1=5, 2222/2.1=4...(12) H PHE 10 - QD1 LEU 55 OK 18 85 - 21 - 4.0/9419=2, 2193/8451=2...(6) H PHE 79 - QD1 LEU 70 OK 16 97 - 16 - 2230/2.1=3, 2222/2.1=2...(8) H VAL 29 - QD1 LEU 55 OK 12 72 - 17 - 6368/3.1=1, 6366/4.7=1...(5) H PHE 79 - QD1 LEU 55 poor 8 79 - 10 - 4.6/6706=3, 7119/4.5=1 HE3 TRP 42 - QD1 LEU 55 lone 7 82 - 8 - H VAL 6 - QD1 LEU 70 lone 4 73 - 5 - H VAL 6 - QD1 LEU 55 lone 2 56 - 3 - H HIS 111 - QD1 LEU 70 lone 1 59 - 2 - H HIS 111 - QD1 LEU 55 lone 1 44 - 1 - Peak 2239 from cnoeabs.peaks (3.95, 0.42, 25.38 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.99: * HA LEU 70 + QD1 LEU 70 OK 99 100 - 99 - 4.0=91, 2199/2.1=43...(19) HA LEU 70 + QD1 LEU 55 OK 57 85 - 67 - 2200=17, 3.0/6951=12...(21) HB THR 33 - QD1 LEU 70 OK 43 100 - 43 - 2231/2.1=10, 2223/2.1=8...(10) HA3 GLY 30 - QD1 LEU 70 OK 29 79 - 37 - 2231/2.1=7, 2223/2.1=5...(11) HB THR 33 - QD1 LEU 55 OK 10 85 - 12 - 2231/2243=2, 6946/6951=1...(4) HA3 GLY 30 - QD1 LEU 55 lone 5 60 - 8 - 2231/2243=1 Peak 2240 from cnoeabs.peaks (1.61, 0.42, 25.38 ppm; 3.01 A): 7 out of 34 assignments used, quality = 1.00: * HB2 LEU 70 + QD1 LEU 70 OK 97 100 - 97 - 3.1=94, ~2199=10...(10) HB2 LEU 55 + QD1 LEU 55 OK 78 85 - 92 - 3.1=88, 4.0/6706=6...(10) HB2 LEU 55 + QD1 LEU 70 OK 61 100 - 61 - 1667=10, 1.8/1676=8...(25) HG13 ILE 67 + QD1 LEU 70 OK 58 99 - 58 - 2.1/8429=12, ~10468=9...(23) HB2 ARG 66 + QD1 LEU 55 OK 57 76 - 75 - 2.9/9710=10, 2.9/9712=9...(40) HB2 LEU 70 + QD1 LEU 55 OK 50 85 - 59 - 2211=10, 3.1/2243=9...(21) HB2 ARG 66 + QD1 LEU 70 OK 50 95 - 52 - 3.0/8421=7, 2.9/9710=7...(16) HG13 ILE 67 - QD1 LEU 55 OK 37 83 - 44 - 2.1/8429=9, 1.8/9754=6...(13) HB ILE 11 - QD1 LEU 70 OK 31 85 - 36 - ~8935=5, 158/2.1=4...(17) HD2 LYS 58 - QD1 LEU 55 OK 30 78 - 38 - ~1817=3, ~9499=3...(17) HD2 LYS 31 - QD1 LEU 70 OK 30 94 - 32 - 2224/2.1=2, 3.0/9442=2...(13) HD3 LYS 31 - QD1 LEU 70 OK 30 94 - 32 - 2224/2.1=2, 3.0/9442=2...(13) HB ILE 28 - QD1 LEU 70 OK 21 97 - 21 - 758/4.4=2, 2232/2.1=1...(6) HB ILE 28 - QD1 LEU 55 OK 15 79 - 18 - 754/3.1=1 HG13 ILE 77 - QD1 LEU 55 OK 11 54 - 20 - ~9976=3, ~8513=2...(7) HD2 LYS 58 - QD1 LEU 70 OK 11 96 - 11 - HB ILE 11 - QD1 LEU 55 OK 11 66 - 16 - 2.1/8471=1 HB3 LYS 13 - QD1 LEU 55 poor 9 84 - 11 - HB3 PRO 43 - QD1 LEU 70 poor 9 68 - 13 - HB2 GLN 50 - QD1 LEU 55 poor 9 74 - 12 - HB2 GLN 50 - QD1 LEU 70 lone 8 93 - 8 - 4.6/10483=2 HB3 LYS 13 - QD1 LEU 70 lone 7 100 - 7 - HD3 LYS 31 - QD1 LEU 55 lone 7 75 - 9 - HD2 LYS 31 - QD1 LEU 55 lone 7 75 - 9 - QB ALA 62 - QD1 LEU 55 poor 6 59 - 11 - 8393/2.1=3, ~6810=2, 9646/9702=1 HG13 ILE 77 - QD1 LEU 70 lone 6 71 - 8 - ~10789=1 HB2 ARG 44 - QD1 LEU 70 lone 4 96 - 4 - QB ALA 62 - QD1 LEU 70 lone 4 77 - 5 - HB2 ARG 44 - QD1 LEU 55 lone 3 78 - 4 - HG2 ARG 44 - QD1 LEU 70 lone 2 71 - 3 - HG3 ARG 44 - QD1 LEU 70 lone 2 68 - 3 - HB3 PRO 43 - QD1 LEU 55 lone 2 51 - 3 - HG2 ARG 44 - QD1 LEU 55 lone 2 54 - 3 - HG3 ARG 44 - QD1 LEU 55 lone 2 51 - 3 - Peak 2241 from cnoeabs.peaks (1.95, 0.42, 25.38 ppm; 3.27 A): 3 out of 34 assignments used, quality = 1.00: * HB3 LEU 70 + QD1 LEU 70 OK 100 100 - 100 - 3.1=100 HB VAL 69 + QD1 LEU 70 OK 68 88 - 77 - 2.1/8451=22, ~8577=15...(21) HB3 LEU 70 + QD1 LEU 55 OK 56 85 - 66 - 2220=12, 1.8/2211=11...(25) HB VAL 69 - QD1 LEU 55 OK 27 69 - 39 - 2.1/8451=11, 10472=7...(6) HG13 ILE 90 - QD1 LEU 70 OK 25 100 - 25 - 2233/2.1=2, 2225/2.1=2...(9) HB2 LYS 31 - QD1 LEU 70 OK 23 77 - 30 - 2233/2.1=2, 838/2.1=2...(13) HB2 GLN 27 - QD1 LEU 70 OK 17 84 - 20 - 10472=3, 1.8/10472=3...(6) HB2 GLU 56 - QD1 LEU 70 OK 17 68 - 25 - 4.0/6720=4, 3.0/9517=4...(8) HG3 PRO 43 - QD1 LEU 70 OK 16 88 - 18 - 2233/2.1=2, 2208/3.1=1...(5) HB3 GLN 27 - QD1 LEU 70 OK 16 79 - 20 - 10472=3, 1.8/10472=3...(7) HB ILE 90 - QD1 LEU 70 OK 14 61 - 23 - 2219/2.1=3, 2220=2...(5) HB2 GLU 56 - QD1 LEU 55 OK 12 51 - 23 - 4.0/6720=6, 3.0/9517=5...(5) HB2 GLU 54 - QD1 LEU 70 OK 11 99 - 11 - 4.6/6706=3 HB3 GLU 63 - QD1 LEU 55 OK 10 84 - 12 - ~1964=1 HB2 GLU 54 - QD1 LEU 55 OK 10 83 - 12 - 4.6/6706=5, 4.0/9471=2 HB3 GLU 63 - QD1 LEU 70 lone 10 100 - 10 - HG13 ILE 90 - QD1 LEU 55 lone 8 84 - 9 - HB2 GLN 27 - QD1 LEU 55 lone 5 65 - 7 - 10472=1 HB3 GLN 27 - QD1 LEU 55 lone 4 60 - 7 - 10472=1, 1.8/10472=1 HG3 PRO 100 - QD1 LEU 70 lone 4 98 - 4 - HG2 PRO 100 - QD1 LEU 70 lone 4 98 - 4 - HB ILE 90 - QD1 LEU 55 lone 4 46 - 9 - HB2 LYS 31 - QD1 LEU 55 lone 4 59 - 6 - HB3 GLU 101 - QD1 LEU 70 lone 4 100 - 4 - HG3 PRO 43 - QD1 LEU 55 lone 3 69 - 5 - HB2 GLU 94 - QD1 LEU 70 lone 3 75 - 4 - HB3 GLN 89 - QD1 LEU 70 lone 3 100 - 3 - HB2 GLU 94 - QD1 LEU 55 lone 2 57 - 4 - HB3 GLU 101 - QD1 LEU 55 lone 2 85 - 2 - HB3 GLN 19 - QD1 LEU 70 lone 2 75 - 2 - HG3 PRO 100 - QD1 LEU 55 lone 1 80 - 1 - HG2 PRO 100 - QD1 LEU 55 lone 1 80 - 1 - HB3 GLN 89 - QD1 LEU 55 lone 1 84 - 1 - HB3 GLN 19 - QD1 LEU 55 lone 1 57 - 1 - Peak 2242 from cnoeabs.peaks (1.43, 0.42, 25.38 ppm; 3.07 A): 3 out of 20 assignments used, quality = 1.00: * HG LEU 70 + QD1 LEU 70 OK 100 100 - 100 - 2.1=100 HB3 LYS 52 + QD1 LEU 70 OK 60 73 - 81 - 3.0/9412=11, ~8332=11...(31) HG LEU 70 + QD1 LEU 55 OK 53 85 - 63 - 2228=12, 2.1/2243=12...(21) HG13 ILE 11 - QD1 LEU 70 OK 42 100 - 42 - ~8935=7, 2234/2.1=5...(19) HG2 LYS 31 - QD1 LEU 70 OK 31 100 - 31 - 2234/2.1=3, 858/3.1=2...(13) HB3 LYS 52 - QD1 LEU 55 OK 29 56 - 52 - 3.0/9412=7, 2.9/10432=6...(15) HB2 LEU 36 - QD1 LEU 55 OK 24 57 - 41 - 1028/2.1=3, ~8248=3...(20) QB ALA 57 - QD1 LEU 55 OK 21 79 - 26 - 9534/4.7=6, 9533/4.5=5...(6) QB ALA 47 - QD1 LEU 70 OK 20 100 - 20 - 2234/2.1=3, 9282/4.4=3...(6) HG13 ILE 11 - QD1 LEU 55 OK 17 84 - 20 - 183/3.1=1 HG3 LYS 58 - QD1 LEU 55 OK 15 44 - 34 - ~1784=4, 1.8/8470=3...(19) QB ALA 47 - QD1 LEU 55 OK 15 85 - 17 - 9293/2.1=5, 8303/3.1=2...(4) HB2 LEU 36 - QD1 LEU 70 OK 13 75 - 17 - 2234/2.1=1, ~10485=1 HB ILE 77 - QD1 LEU 55 OK 11 52 - 21 - ~9972=2, ~9976=2...(9) QB ALA 57 - QD1 LEU 70 poor 10 97 - 10 - 9534/6720=1 HG2 LYS 31 - QD1 LEU 55 lone 6 85 - 7 - HB ILE 77 - QD1 LEU 70 lone 6 70 - 8 - HG3 LYS 58 - QD1 LEU 70 lone 5 59 - 8 - 1.8/8470=1 HB2 LYS 88 - QD1 LEU 70 lone 4 65 - 5 - HB2 LYS 88 - QD1 LEU 55 lone 3 49 - 6 - ~8150=1 Peak 2243 from cnoeabs.peaks (-0.14, 0.42, 25.38 ppm; 2.79 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 70 + QD1 LEU 70 OK 100 100 - 100 - 2.1=100 QD2 LEU 70 + QD1 LEU 55 OK 54 85 - 64 - 2236=16, 2.1/2228=8...(31) Peak 2244 from cnoeabs.peaks (0.42, 0.42, 25.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + QD1 LEU 70 OK 100 100 - 100 QD1 LEU 55 + QD1 LEU 55 OK 83 83 - 100 Peak 2245 from cnoeabs.peaks (8.94, 0.42, 25.38 ppm; 5.04 A): 4 out of 8 assignments used, quality = 1.00: * H ASN 71 + QD1 LEU 70 OK 100 100 - 100 - 4.9=100 H GLY 30 + QD1 LEU 70 OK 62 100 - 62 - 2229/2.1=12, 2237/2.1=10...(17) H ASN 71 + QD1 LEU 55 OK 59 85 - 70 - 6965=16, 3.6/2200=14...(17) H ILE 11 + QD1 LEU 70 OK 49 81 - 61 - 2229/2.1=11, 2237/2.1=9...(21) H ALA 24 - QD1 LEU 70 OK 30 92 - 32 - 2237/2.1=5, 2229/2.1=5...(9) H ALA 24 - QD1 LEU 55 OK 21 73 - 28 - 6295/2.1=5, 6297/3.1=3...(8) H ILE 11 - QD1 LEU 55 OK 20 62 - 33 - 4.6/9419=3, 4.5/10481=2...(17) H GLY 30 - QD1 LEU 55 OK 17 85 - 20 - 6952/6951=2, 2229/2228=2...(9) Peak 2246 from cnoeabs.peaks (8.94, 4.59, 55.63 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 71 + HA ASN 71 OK 100 100 - 100 - 2.9=100 H ILE 11 - HA ASN 71 OK 26 81 - 32 - 6990/3.6=4, 6087=4...(16) H GLY 30 - HA ASN 71 OK 20 100 - 20 - 6990/3.6=4, 2256/3.0=3...(9) H ALA 24 - HA ASN 71 OK 13 92 - 14 - 6990/3.6=2, 4.7/8923=2...(6) Peak 2247 from cnoeabs.peaks (4.59, 4.59, 55.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 71 + HA ASN 71 OK 100 100 - 100 Peak 2248 from cnoeabs.peaks (2.94, 4.59, 55.63 ppm; 3.09 A): 1 out of 11 assignments used, quality = 1.00: * HB2 ASN 71 + HA ASN 71 OK 100 100 - 100 - 3.0=100 HE2 LYS 52 - HA ASN 71 OK 12 100 - 12 - 6967/2.9=3, 3.8/9854=2...(6) HB2 TRP 60 - HA ASN 71 OK 11 92 - 12 - 6967/2.9=2, 2266/3.0=2...(6) HE3 LYS 31 - HA ASN 71 lone 7 100 - 7 - 6967/2.9=2, ~6967=1 HE2 LYS 31 - HA ASN 71 lone 7 100 - 7 - 6967/2.9=2, ~6967=1 HB3 PHE 104 - HA ASN 71 lone 7 99 - 7 - HB2 PHE 104 - HA ASN 71 lone 7 98 - 7 - HB3 ASP 82 - HA ASN 71 lone 6 100 - 6 - 4.0/10488=1 HD2 ARG 44 - HA ASN 71 lone 2 88 - 2 - HD3 ARG 44 - HA ASN 71 lone 2 87 - 2 - HB3 HIS 111 - HA ASN 71 lone 1 100 - 1 - Peak 2249 from cnoeabs.peaks (3.11, 4.59, 55.63 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASN 71 + HA ASN 71 OK 100 100 - 100 - 3.0=100 HB3 ASN 87 - HA ASN 71 OK 41 100 - 42 - 2265=9, 2259/3.0=6...(13) HB2 HIS 7 - HA ASN 71 OK 21 100 - 21 - 3160/3.0=6, ~3160=3...(9) HB3 PHE 99 - HA ASN 71 OK 20 100 - 20 - 10936/4.4=3, 6993/3.6=3...(10) HB2 TRP 16 - HA ASN 71 lone 4 87 - 5 - Peak 2250 from cnoeabs.peaks (6.80, 4.59, 55.63 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.99: * HD21 ASN 71 + HA ASN 71 OK 99 100 - 99 - 4.4=99 HD21 ASN 87 - HA ASN 71 OK 42 95 - 45 - 1.7/10487=14...(7) HZ PHE 41 - HA ASN 71 lone 6 82 - 8 - 3.8/11054=2, 5.8/1149=1 HZ2 TRP 80 - HA ASN 71 lone 4 100 - 4 - 2260/3.0=2 HD1 TRP 42 - HA ASN 71 lone 3 88 - 3 - Peak 2252 from cnoeabs.peaks (7.77, 4.59, 55.63 ppm; 3.83 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 72 + HA ASN 71 OK 100 100 - 100 - 3.6=100 HD22 ASN 71 + HA ASN 71 OK 78 90 - 87 - 4.4=64, 1.7/2250=19...(10) H VAL 102 - HA ASN 71 OK 25 100 - 25 - 3.0/2254=6, 6971/2.9=5...(6) Peak 2254 from cnoeabs.peaks (4.23, 4.59, 55.63 ppm; 3.33 A): 3 out of 11 assignments used, quality = 0.67: * HB THR 74 + HA ASN 71 OK 49 100 - 49 - 2339=28, 2.1/9854=12...(7) HA VAL 102 + HA ASN 71 OK 22 96 - 23 - 9071=3, 3.0/2252=3...(10) HA VAL 29 + HA ASN 71 OK 16 99 - 16 - 3.5/2246=3, 9071=3...(7) HA ILE 28 - HA ASN 71 poor 9 85 - 11 - 3.9/9854=2, 3.0/10488=1 HA ALA 47 - HA ASN 71 lone 8 100 - 8 - ~7420=2, ~7423=2...(4) HA HIS 59 - HA ASN 71 lone 8 94 - 8 - 11081/3.6=8 HA ALA 24 - HA ASN 71 lone 6 84 - 7 - 3.0/2246=2, 651/2.9=1 HA LEU 109 - HA ASN 71 lone 4 71 - 6 - 3.6/10490=2 HA SER 38 - HA ASN 71 lone 4 98 - 4 - 3.0/6461=2 HA3 GLY 106 - HA ASN 71 lone 1 100 - 1 - HB THR 5 - HA ASN 71 lone 1 61 - 1 - Peak 2255 from cnoeabs.peaks (4.51, 2.94, 37.10 ppm; 3.86 A): 5 out of 11 assignments used, quality = 0.86: * HA ASN 68 + HB2 ASN 71 OK 57 100 - 57 - 2149/1.8=23, 2148=19...(8) HA GLN 19 + HB2 ASN 71 OK 32 98 - 33 - 3141=17, 2263/1.8=4...(7) HA TRP 60 + HB2 ASN 71 OK 31 100 - 32 - 10454/3.5=8, 9849/3.5=4...(11) HA PRO 100 + HB2 ASN 71 OK 20 99 - 21 - 10172/4.4=6, 10172/3.5=5...(5) HA LYS 88 + HB2 ASN 71 OK 13 99 - 14 - ~7552=3, ~3390=2...(6) HA GLN 89 - HB2 ASN 71 lone 7 100 - 7 - 10454/3.5=1, 2263/1.8=1 HA ALA 45 - HB2 ASN 71 lone 6 100 - 6 - 7418/7420=1 HA ASP 65 - HB2 ASN 71 lone 6 61 - 9 - 2149/1.8=1, 2148=1, 6956/4.1=1 HA TYR 39 - HB2 ASN 71 lone 4 96 - 4 - HA SER 4 - HB2 ASN 71 lone 2 94 - 3 - HA SER 107 - HB2 ASN 71 lone 2 81 - 2 - Peak 2256 from cnoeabs.peaks (8.94, 2.94, 37.10 ppm; 3.45 A): 4 out of 4 assignments used, quality = 0.89: * H ASN 71 + HB2 ASN 71 OK 81 100 - 81 - 4.1=62, 6968/1.8=25...(10) H ILE 11 + HB2 ASN 71 OK 20 81 - 25 - 2246/3.0=5, 2264/1.8=4...(9) H GLY 30 + HB2 ASN 71 OK 15 100 - 15 - 2246/3.0=4, 2264/1.8=4...(5) H ALA 24 + HB2 ASN 71 OK 10 92 - 11 - 2264/1.8=3, 2246/3.0=2...(5) Peak 2257 from cnoeabs.peaks (4.59, 2.94, 37.10 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: * HA ASN 71 + HB2 ASN 71 OK 100 100 - 100 - 3.0=100 HA ILE 11 - HB2 ASN 71 OK 19 85 - 23 - 3.0/2256=4, 2265/1.8=3...(12) HB THR 37 - HB2 ASN 71 OK 12 100 - 12 - 2265/1.8=2, 6975/3.5=2...(7) HA THR 8 - HB2 ASN 71 OK 12 100 - 12 - 2265/1.8=2, ~6050=2...(7) HA PHE 41 - HB2 ASN 71 lone 4 93 - 5 - Peak 2258 from cnoeabs.peaks (2.94, 2.94, 37.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 71 + HB2 ASN 71 OK 100 100 - 100 Peak 2259 from cnoeabs.peaks (3.11, 2.94, 37.10 ppm; 2.69 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASN 71 + HB2 ASN 71 OK 100 100 - 100 - 1.8=100 HB3 ASN 87 - HB2 ASN 71 OK 34 100 - 34 - 2266=8, ~3380=4...(13) HB2 HIS 7 - HB2 ASN 71 OK 23 100 - 23 - 3160=8, 1.8/3160=8...(7) HB3 PHE 99 - HB2 ASN 71 OK 15 100 - 15 - 10936/3.5=2, 2249/3.0=2...(10) HB2 TRP 16 - HB2 ASN 71 lone 3 87 - 3 - Peak 2260 from cnoeabs.peaks (6.80, 2.94, 37.10 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: * HD21 ASN 71 + HB2 ASN 71 OK 100 100 - 100 - 3.5=100 HD21 ASN 87 - HB2 ASN 71 OK 38 95 - 40 - 7540/1.8=10, ~7546=8...(8) HZ2 TRP 80 - HB2 ASN 71 lone 6 100 - 6 - HZ PHE 41 - HB2 ASN 71 lone 3 82 - 3 - 2250/3.0=1 HD1 TRP 42 - HB2 ASN 71 lone 1 88 - 2 - Peak 2261 from cnoeabs.peaks (7.79, 2.94, 37.10 ppm; 3.25 A): 3 out of 4 assignments used, quality = 0.95: * HD22 ASN 71 + HB2 ASN 71 OK 88 100 - 88 - 3.5=80, 2269/1.8=14...(9) H GLN 72 + HB2 ASN 71 OK 53 90 - 59 - 4.4=41, 6993/1.8=17...(5) H VAL 102 + HB2 ASN 71 OK 10 82 - 12 - 2270/1.8=3, 6971/4.1=2...(4) H THR 37 - HB2 ASN 71 lone 5 79 - 6 - 3.9/2257=2, 6455/3.0=1 Peak 2262 from cnoeabs.peaks (7.77, 2.94, 37.10 ppm; 3.25 A): 3 out of 3 assignments used, quality = 0.93: HD22 ASN 71 + HB2 ASN 71 OK 78 90 - 88 - 3.5=80, 2270/1.8=13...(8) * H GLN 72 + HB2 ASN 71 OK 61 100 - 61 - 4.4=41, 6993/1.8=19...(5) H VAL 102 + HB2 ASN 71 OK 14 100 - 14 - 2270/1.8=4, 6971/4.1=3...(4) Peak 2263 from cnoeabs.peaks (4.51, 3.11, 37.10 ppm; 3.65 A): 7 out of 22 assignments used, quality = 0.92: * HA ASN 68 + HB3 ASN 71 OK 56 100 - 56 - 2149=27, 2148/1.8=17...(8) HA LYS 88 + HB3 ASN 87 OK 39 96 - 41 - 3.0/3390=13, ~3383=12...(6) HA PRO 100 + HB3 ASN 71 OK 29 99 - 29 - 10172/4.4=5, 3.5/10198=4...(9) HA GLN 19 + HB3 ASN 71 OK 28 98 - 29 - 3141/1.8=17, 9848/3.5=3...(6) HA TRP 60 + HB3 ASN 71 OK 26 100 - 26 - 10454/3.5=7, 2255/1.8=6...(7) HA LYS 88 + HB3 ASN 71 OK 12 99 - 12 - 3.0/7552=4, 2255/1.8=2...(4) HA ASN 68 + HB3 ASN 87 OK 11 98 - 11 - 2149=5, 2148/2259=1, 2147/6968=1 HA GLN 89 - HB3 ASN 71 lone 7 100 - 7 - 2255/1.8=1, 10454/3.5=1 HA GLN 89 - HB3 ASN 87 lone 7 97 - 8 - 7555/4.3=5, 10672/3.0=1 HA PRO 100 - HB3 ASN 87 lone 7 97 - 7 - 3.5/10198=1, 3.6/10707=1 HA GLN 19 - HB3 ASN 87 lone 5 94 - 6 - 3141/2259=1, 7555/4.3=1 HA ALA 45 - HB3 ASN 71 lone 5 100 - 5 - 2255/1.8=1 HA ASP 65 - HB3 ASN 71 lone 5 61 - 8 - 2149=2, 2255/1.8=1 HA TYR 39 - HB3 ASN 71 lone 4 96 - 4 - HA TRP 60 - HB3 ASN 87 lone 4 98 - 4 - HA SER 4 - HB3 ASN 71 lone 2 94 - 2 - HA SER 107 - HB3 ASN 71 lone 2 81 - 2 - HA ALA 45 - HB3 ASN 87 lone 1 98 - 1 - HA TYR 39 - HB3 ASN 87 lone 1 93 - 1 - HA SER 4 - HB3 ASN 87 lone 1 90 - 1 - HA ASP 65 - HB3 ASN 87 lone 1 58 - 2 - HA SER 107 - HB3 ASN 87 lone 1 76 - 1 - Peak 2264 from cnoeabs.peaks (8.94, 3.11, 37.10 ppm; 3.48 A): 5 out of 8 assignments used, quality = 0.92: * H ASN 71 + HB3 ASN 71 OK 82 100 - 82 - 4.1=63, 2256/1.8=23...(10) H ASN 71 + HB3 ASN 87 OK 25 98 - 25 - 6968=8, 2.9/2249=6...(6) H ILE 11 + HB3 ASN 71 OK 20 81 - 25 - 2256/1.8=6, 2246/3.0=5...(9) H GLY 30 + HB3 ASN 71 OK 16 100 - 16 - 2256/1.8=4, 2246/3.0=4...(5) H ALA 24 + HB3 ASN 71 OK 11 92 - 12 - 2256/1.8=3, 2246/3.0=2...(5) H GLY 30 - HB3 ASN 87 lone 3 98 - 3 - H ILE 11 - HB3 ASN 87 lone 3 76 - 3 - H ALA 24 - HB3 ASN 87 lone 2 88 - 2 - Peak 2265 from cnoeabs.peaks (4.59, 3.11, 37.10 ppm; 3.53 A): 2 out of 10 assignments used, quality = 1.00: * HA ASN 71 + HB3 ASN 71 OK 100 100 - 100 - 3.0=100 HA ASN 71 + HB3 ASN 87 OK 46 98 - 47 - 2249=11, 3.0/2259=7...(13) HA ILE 11 - HB3 ASN 71 OK 23 85 - 27 - 2257/1.8=5, 6966/4.1=4...(13) HB THR 37 - HB3 ASN 71 OK 15 100 - 15 - 2257/1.8=3, 6975/3.5=2...(7) HA THR 8 - HB3 ASN 71 OK 14 100 - 14 - 2257/1.8=3, 3.0/6050=3...(7) HA THR 8 - HB3 ASN 87 OK 12 98 - 12 - 3.0/6050=3, ~3377=2...(5) HA PHE 41 - HB3 ASN 71 lone 5 93 - 6 - 2257/1.8=1 HA ILE 11 - HB3 ASN 87 lone 2 81 - 3 - HB THR 37 - HB3 ASN 87 lone 2 98 - 2 - HA PHE 41 - HB3 ASN 87 lone 1 89 - 1 - Peak 2266 from cnoeabs.peaks (2.94, 3.11, 37.10 ppm; 2.70 A): 1 out of 22 assignments used, quality = 1.00: * HB2 ASN 71 + HB3 ASN 71 OK 100 100 - 100 - 1.8=100 HB2 ASN 71 - HB3 ASN 87 OK 34 98 - 35 - 2259=10, ~3380=4...(13) HB2 TRP 60 - HB3 ASN 71 OK 12 92 - 13 - 3.0/2263=1, 6982/3.5=1...(7) HE2 LYS 52 - HB3 ASN 71 lone 9 100 - 9 - 6967/4.1=1, 2248/3.0=1...(4) HB3 PHE 104 - HB3 ASN 71 lone 7 99 - 7 - HB2 PHE 104 - HB3 ASN 71 lone 7 98 - 7 - HE2 LYS 31 - HB3 ASN 71 lone 6 100 - 6 - 6967/4.1=1 HE3 LYS 31 - HB3 ASN 71 lone 6 100 - 6 - 6967/4.1=1 HB3 ASP 82 - HB3 ASN 87 lone 4 98 - 4 - 1.8/8578=1 HB3 ASP 82 - HB3 ASN 71 lone 4 100 - 4 - HD2 ARG 44 - HB3 ASN 71 lone 2 88 - 2 - HD3 ARG 44 - HB3 ASN 71 lone 2 87 - 2 - HE2 LYS 52 - HB3 ASN 87 lone 2 98 - 2 - HB3 PHE 104 - HB3 ASN 87 lone 2 96 - 2 - HB2 PHE 104 - HB3 ASN 87 lone 2 95 - 2 - HE3 LYS 31 - HB3 ASN 87 lone 1 98 - 1 - HE2 LYS 31 - HB3 ASN 87 lone 1 98 - 1 - HB2 TRP 60 - HB3 ASN 87 lone 1 88 - 1 - HB3 HIS 111 - HB3 ASN 71 lone 1 100 - 1 - HD2 ARG 44 - HB3 ASN 87 lone 0 84 - 0 - HD3 ARG 44 - HB3 ASN 87 lone 0 83 - 0 - HB3 HIS 111 - HB3 ASN 87 lone 0 98 - 0 - Peak 2267 from cnoeabs.peaks (3.11, 3.11, 37.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 71 + HB3 ASN 71 OK 100 100 - 100 HB3 ASN 87 + HB3 ASN 87 OK 98 98 - 100 Peak 2268 from cnoeabs.peaks (6.80, 3.11, 37.10 ppm; 3.58 A): 2 out of 10 assignments used, quality = 1.00: * HD21 ASN 71 + HB3 ASN 71 OK 100 100 - 100 - 3.5=100 HD21 ASN 87 + HB3 ASN 87 OK 91 91 - 100 - 3.5=100 HD21 ASN 87 - HB3 ASN 71 OK 44 95 - 47 - 7540=12, 1.7/7546=10...(10) HD21 ASN 71 - HB3 ASN 87 OK 43 98 - 44 - 6977=11, 1.7/6983=8...(12) HZ2 TRP 80 - HB3 ASN 71 lone 6 100 - 6 - 2260/1.8=1 HZ2 TRP 80 - HB3 ASN 87 lone 3 98 - 3 - HZ PHE 41 - HB3 ASN 71 lone 2 82 - 3 - HD1 TRP 42 - HB3 ASN 71 lone 1 88 - 2 - HZ PHE 41 - HB3 ASN 87 lone 1 78 - 1 - HD1 TRP 42 - HB3 ASN 87 lone 1 84 - 1 - Peak 2269 from cnoeabs.peaks (7.79, 3.11, 37.10 ppm; 3.32 A): 2 out of 8 assignments used, quality = 0.96: * HD22 ASN 71 + HB3 ASN 71 OK 92 100 - 92 - 3.5=86, 2261/1.8=20...(9) H GLN 72 + HB3 ASN 71 OK 56 90 - 63 - 4.4=44, 6992/1.8=18...(6) HD22 ASN 71 - HB3 ASN 87 OK 36 98 - 37 - 6983=8, 1.7/6977=7...(12) H VAL 102 - HB3 ASN 71 OK 18 82 - 22 - 4.6/10198=3, 2262/1.8=3...(10) H GLN 72 - HB3 ASN 87 OK 15 86 - 18 - 6993=6, 3.6/2249=5...(4) H THR 37 - HB3 ASN 71 lone 5 79 - 7 - 3.9/2265=1, 2261/1.8=1 H VAL 102 - HB3 ASN 87 lone 4 78 - 5 - H THR 37 - HB3 ASN 87 lone 1 75 - 1 - Peak 2270 from cnoeabs.peaks (7.77, 3.11, 37.10 ppm; 3.32 A): 3 out of 6 assignments used, quality = 0.96: HD22 ASN 71 + HB3 ASN 71 OK 82 90 - 92 - 3.5=86, 2262/1.8=19...(9) * H GLN 72 + HB3 ASN 71 OK 64 100 - 64 - 4.4=44, 6992/1.8=20...(6) HD22 ASN 71 + HB3 ASN 87 OK 30 86 - 36 - 6983=8, 1.7/6977=7...(12) H VAL 102 - HB3 ASN 71 OK 23 100 - 23 - 2262/1.8=3, 4.6/10198=3...(10) H GLN 72 - HB3 ASN 87 OK 18 98 - 18 - 6993=6, 3.6/2249=5...(4) H VAL 102 - HB3 ASN 87 lone 5 98 - 5 - Peak 2271 from cnoeabs.peaks (7.77, 4.18, 58.89 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 72 + HA GLN 72 OK 100 100 - 100 - 2.9=100 H VAL 102 - HA GLN 72 OK 33 100 - 33 - 7026/3.6=5, 2312/4.1=4...(12) HD22 ASN 71 - HA GLN 72 OK 29 90 - 32 - ~6992=5, ~6993=5...(13) Peak 2272 from cnoeabs.peaks (4.18, 4.18, 58.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + HA GLN 72 OK 100 100 - 100 Peak 2273 from cnoeabs.peaks (1.99, 4.18, 58.89 ppm; 3.23 A): 1 out of 15 assignments used, quality = 1.00: * HB2 GLN 72 + HA GLN 72 OK 100 100 - 100 - 3.0=100 HB VAL 69 - HA GLN 72 OK 35 92 - 38 - ~2172=5, 3.0/9871=4...(19) HB2 GLU 94 - HA GLN 72 OK 25 98 - 26 - 2285=5, 2284/2.9=2...(9) HB ILE 90 - HA GLN 72 OK 21 100 - 21 - 3.2/9878=3, 6997/2.9=2...(9) HB3 PRO 100 - HA GLN 72 OK 16 100 - 16 - ~10172=3, 1.8/10922=3...(4) HG13 ILE 90 - HA GLN 72 OK 13 61 - 20 - 2.1/9878=4, 2285=3...(5) HB2 GLU 54 - HA GLN 72 OK 12 68 - 17 - 3.0/9942=2, 2285=2...(4) HB VAL 6 - HA GLN 72 OK 12 100 - 12 - 4.0/6028=2, 2.1/9861=1...(4) HB3 GLN 19 - HA GLN 72 OK 11 98 - 11 - 525/3.0=1, 6997/2.9=1...(4) HG2 PRO 100 - HA GLN 72 lone 6 77 - 8 - 2.3/10922=2 HG3 PRO 100 - HA GLN 72 lone 6 77 - 8 - 2.3/10922=2 HB3 GLN 27 - HA GLN 72 lone 5 97 - 5 - HB2 GLN 27 - HA GLN 72 lone 5 95 - 5 - HB2 LYS 31 - HA GLN 72 lone 3 98 - 3 - HB3 GLN 89 - HA GLN 72 lone 1 61 - 2 - Peak 2274 from cnoeabs.peaks (2.28, 4.18, 58.89 ppm; 2.75 A): 2 out of 15 assignments used, quality = 0.96: * HB3 GLN 72 + HA GLN 72 OK 89 100 - 89 - 3.0=77, 3.0/2313=11...(17) HG2 GLN 72 + HA GLN 72 OK 63 96 - 66 - 4.1=31, 1.8/2313=15...(17) HB3 GLU 75 - HA GLN 72 OK 42 100 - 42 - 3.0/9943=9, 3.0/9942=6...(12) HB2 GLU 75 - HA GLN 72 OK 42 99 - 42 - 3.0/9943=9, 3.0/9942=6...(13) HG2 GLU 101 - HA GLN 72 OK 19 100 - 19 - 2870/2.9=3, 3.0/10922=3...(7) HG3 GLU 101 - HA GLN 72 OK 19 100 - 19 - 2870/2.9=3, 3.0/10922=3...(7) HG3 GLU 54 - HA GLN 72 OK 11 95 - 11 - 1.8/9942=2 HG3 GLU 94 - HA GLN 72 poor 9 85 - 10 - 3.0/2285=2, 3.7/9871=1 HB2 GLN 19 - HA GLN 72 lone 7 96 - 8 - 1.8/2273=1 HG2 GLN 86 - HA GLN 72 lone 7 100 - 7 - 2304=1 HB2 GLN 86 - HA GLN 72 lone 6 98 - 7 - HG2 GLN 96 - HA GLN 72 lone 4 98 - 5 - HG2 GLN 49 - HA GLN 72 lone 4 92 - 4 - HB3 GLN 49 - HA GLN 72 lone 4 81 - 5 - HG2 GLN 89 - HA GLN 72 lone 1 73 - 1 - Peak 2275 from cnoeabs.peaks (2.29, 4.18, 58.89 ppm; 2.75 A): 3 out of 14 assignments used, quality = 0.97: HB3 GLN 72 + HA GLN 72 OK 85 96 - 89 - 3.0=77, 3.0/2313=11...(17) * HG2 GLN 72 + HA GLN 72 OK 66 100 - 66 - 4.1=31, 1.8/2313=15...(17) HB3 GLU 75 + HA GLN 72 OK 37 88 - 42 - 3.0/9943=9, 3.0/9942=6...(11) HB2 GLU 75 - HA GLN 72 OK 36 87 - 42 - 3.0/9943=9, 3.0/9942=6...(12) HG3 GLU 101 - HA GLN 72 OK 19 99 - 19 - 2870/2.9=3, 3.0/10922=3...(7) HG2 GLU 101 - HA GLN 72 OK 18 98 - 19 - 2870/2.9=3, 3.0/10922=3...(7) HG2 GLN 86 - HA GLN 72 lone 7 99 - 7 - 2304=2 HG3 GLU 54 - HA GLN 72 poor 7 71 - 10 - 1.8/9942=2 HB2 GLN 19 - HA GLN 72 lone 5 73 - 7 - 1.8/2273=1 HB2 GLN 86 - HA GLN 72 lone 5 79 - 6 - HG2 GLN 49 - HA GLN 72 lone 4 100 - 4 - HG2 GLN 96 - HA GLN 72 lone 4 79 - 4 - HB2 ASP 26 - HA GLN 72 lone 1 82 - 1 - HB3 ASP 26 - HA GLN 72 lone 1 73 - 1 - Peak 2276 from cnoeabs.peaks (2.63, 4.18, 58.89 ppm; 3.35 A): 3 out of 6 assignments used, quality = 0.93: * HG3 GLN 72 + HA GLN 72 OK 86 100 - 86 - 4.1=55, 1.8/2304=21...(16) HB3 GLN 81 + HA GLN 72 OK 42 100 - 43 - 7000/2.9=7, 1.8/10922=7...(15) HB3 PHE 10 + HA GLN 72 OK 17 84 - 21 - 7000/2.9=4, 2289/3.0=2...(9) HB3 ASP 65 - HA GLN 72 lone 7 93 - 7 - 7000/2.9=2 HB2 PHE 40 - HA GLN 72 lone 6 79 - 7 - 4.4/2278=1 HE2 LYS 13 - HA GLN 72 lone 2 61 - 4 - Peak 2277 from cnoeabs.peaks (6.96, 4.18, 58.89 ppm; 4.76 A): 1 out of 10 assignments used, quality = 0.95: * HE21 GLN 72 + HA GLN 72 OK 95 100 - 95 - 5.4=67, 3.5/2313=26...(17) HZ PHE 99 - HA GLN 72 OK 29 85 - 34 - 2.2/2278=5, 2318/4.1=4...(15) H ALA 57 - HA GLN 72 OK 21 91 - 23 - 6739=3, 2318/4.1=3...(9) H ILE 61 - HA GLN 72 OK 18 96 - 19 - 9628=3, 2.9/9633=2...(7) HZ3 TRP 48 - HA GLN 72 OK 14 94 - 15 - 2318/4.1=2, 5621/5.4=2...(6) HE22 GLN 19 - HA GLN 72 OK 13 91 - 14 - 3.5/10922=2, 2318/4.1=1...(6) H LEU 17 - HA GLN 72 poor 9 68 - 14 - 4.0/10922=3, 4.8/9861=2...(4) QE PHE 41 - HA GLN 72 lone 6 99 - 6 - HD2 HIS 7 - HA GLN 72 lone 5 100 - 5 - 5.9/9887=2 HD22 ASN 108 - HA GLN 72 lone 4 100 - 4 - Peak 2278 from cnoeabs.peaks (7.06, 4.18, 58.89 ppm; 4.79 A): 2 out of 8 assignments used, quality = 0.96: * HE22 GLN 72 + HA GLN 72 OK 94 100 - 94 - 5.4=69, 3.5/2313=26...(14) QE PHE 99 + HA GLN 72 OK 35 98 - 36 - 2.2/2277=5, 7002/2.9=5...(14) QD PHE 10 - HA GLN 72 OK 31 94 - 33 - 7002/2.9=6, 2.5/2276=5...(11) QE PHE 40 - HA GLN 72 OK 24 100 - 24 - 7002/2.9=3, 2319/4.1=3...(10) HD21 ASN 68 - HA GLN 72 OK 20 100 - 20 - 9784/5.4=5, 7002/2.9=4...(6) HE21 GLN 81 - HA GLN 72 OK 20 68 - 29 - 4.6/2276=9, 4.6/10922=6...(8) HZ PHE 40 - HA GLN 72 OK 19 79 - 24 - 10765/3.0=2, ~7002=2...(13) HH2 TRP 48 - HA GLN 72 OK 13 96 - 13 - 2.4/2277=2, 5629/5.4=2...(6) Peak 2279 from cnoeabs.peaks (8.38, 4.18, 58.89 ppm; 3.88 A): 1 out of 7 assignments used, quality = 1.00: * H ALA 73 + HA GLN 72 OK 100 100 - 100 - 3.6=100 H VAL 103 - HA GLN 72 OK 28 100 - 28 - 7003/2.9=7, 4.7/2271=4...(8) H ILE 77 - HA GLN 72 OK 20 70 - 29 - 4.2/9883=12, 4.6/7068=8...(7) H ASP 53 - HA GLN 72 OK 15 100 - 15 - 7003/2.9=3, 2320/4.1=2...(5) H ASP 18 - HA GLN 72 OK 14 92 - 16 - 7003/2.9=2, 2320/4.1=2...(8) H GLU 110 - HA GLN 72 OK 13 85 - 15 - 7003/2.9=3, 7027=3...(6) H TRP 48 - HA GLN 72 lone 5 71 - 7 - 7003/2.9=1 Peak 2280 from cnoeabs.peaks (7.53, 4.18, 58.89 ppm; 4.12 A): 3 out of 8 assignments used, quality = 0.78: * H GLU 75 + HA GLN 72 OK 64 100 - 64 - 7053=21, 4.9/9943=13...(15) H LEU 83 + HA GLN 72 OK 30 99 - 30 - 7053=10, 4.6/9887=4...(9) H ALA 95 + HA GLN 72 OK 15 100 - 15 - 3.6/9871=3, 4.2/2285=3...(4) H GLN 86 - HA GLN 72 lone 7 82 - 9 - 7037/3.6=1, 5.0/2304=1 HD21 ASN 78 - HA GLN 72 lone 6 75 - 7 - 5.6/9887=1, 7037/3.6=1 H GLN 49 - HA GLN 72 lone 5 63 - 7 - 7037/3.6=1 HZ2 TRP 42 - HA GLN 72 lone 3 87 - 3 - HD22 ASN 87 - HA GLN 72 lone 2 96 - 3 - Peak 2281 from cnoeabs.peaks (2.27, 4.18, 58.89 ppm; 2.75 A): 3 out of 16 assignments used, quality = 0.97: HB3 GLN 72 + HA GLN 72 OK 88 99 - 89 - 3.0=77, 3.0/2313=11...(17) HG2 GLN 72 + HA GLN 72 OK 57 87 - 65 - 4.1=31, 1.8/2313=15...(16) HB3 GLU 75 + HA GLN 72 OK 42 100 - 42 - 3.0/9943=9, 3.0/9942=6...(12) ! HB2 GLU 75 - HA GLN 72 OK 42 100 - 42 - 3.0/9943=9, 3.0/9942=6...(12) HG2 GLU 101 - HA GLN 72 OK 18 98 - 19 - 2863/2.9=3, 3.0/10922=3...(7) HG3 GLU 101 - HA GLN 72 OK 18 98 - 19 - 2863/2.9=3, 3.0/10922=3...(7) HG3 GLU 54 - HA GLN 72 OK 12 99 - 12 - 1.8/9942=2 HG3 GLU 94 - HA GLN 72 poor 10 95 - 11 - 3.0/2285=2, 3.7/9871=1 HB2 GLN 19 - HA GLN 72 lone 8 99 - 8 - 1.8/2273=1 HG2 GLN 86 - HA GLN 72 lone 7 96 - 7 - 2304=1 HB2 GLN 86 - HA GLN 72 lone 7 100 - 7 - HB3 GLN 49 - HA GLN 72 lone 5 92 - 5 - HG2 GLN 96 - HA GLN 72 lone 4 100 - 4 - HG2 GLN 49 - HA GLN 72 lone 3 81 - 4 - HG2 GLN 89 - HA GLN 72 lone 1 87 - 1 - HG3 GLN 89 - HA GLN 72 lone 1 70 - 1 - Peak 2282 from cnoeabs.peaks (2.27, 4.18, 58.89 ppm; 2.75 A): 3 out of 16 assignments used, quality = 0.97: HB3 GLN 72 + HA GLN 72 OK 88 100 - 89 - 3.0=77, 3.0/2313=11...(17) HG2 GLN 72 + HA GLN 72 OK 58 88 - 65 - 4.1=31, 1.8/2313=15...(16) * HB3 GLU 75 + HA GLN 72 OK 42 100 - 42 - 3.0/9943=9, 3.0/9942=6...(12) HB2 GLU 75 - HA GLN 72 OK 42 100 - 42 - 3.0/9943=9, 3.0/9942=6...(12) HG2 GLU 101 - HA GLN 72 OK 18 99 - 19 - 2863/2.9=3, 3.0/10922=3...(7) HG3 GLU 101 - HA GLN 72 OK 18 98 - 19 - 2863/2.9=3, 3.0/10922=3...(7) HG3 GLU 54 - HA GLN 72 OK 11 99 - 12 - 1.8/9942=2 HG3 GLU 94 - HA GLN 72 poor 10 94 - 11 - 3.0/2285=2, 3.7/9871=1 HB2 GLN 19 - HA GLN 72 lone 8 99 - 8 - 1.8/2273=1 HG2 GLN 86 - HA GLN 72 lone 7 97 - 7 - 2304=1 HB2 GLN 86 - HA GLN 72 lone 7 100 - 7 - HB3 GLN 49 - HA GLN 72 lone 4 91 - 5 - HG2 GLN 96 - HA GLN 72 lone 4 100 - 4 - HG2 GLN 49 - HA GLN 72 lone 3 82 - 4 - HG2 GLN 89 - HA GLN 72 lone 1 85 - 1 - HG3 GLN 89 - HA GLN 72 lone 1 68 - 1 - Peak 2283 from cnoeabs.peaks (3.86, 1.99, 29.27 ppm; 3.41 A): 2 out of 36 assignments used, quality = 0.97: HA GLU 94 + HB2 GLU 94 OK 93 93 - 100 - 3.0=100 * HA VAL 69 + HB2 GLN 72 OK 58 100 - 58 - 2172/4.0=10, 2174/1.8=9...(19) HA GLN 81 - HB2 GLN 72 OK 41 100 - 42 - 9873/3.0=5, 6987/4.0=5...(18) HA VAL 69 - HB2 GLU 94 OK 38 96 - 40 - 2173=6, 2610/3.0=5...(15) HA GLU 94 - HG13 ILE 90 OK 34 58 - 58 - 2592/1.8=7, 2590=6...(29) HA GLU 94 - HB2 GLN 72 OK 33 99 - 34 - 2590=4, 2293/1.8=4...(12) HA GLU 94 - HB2 GLU 54 OK 32 64 - 51 - 2592/1.8=6, 2590=6...(25) HA VAL 69 - HG13 ILE 90 OK 15 61 - 24 - 2168=2, 2173/3.0=2...(9) HD3 PRO 43 - HB2 GLN 72 OK 11 100 - 11 - 9873/3.0=1, 2293/1.8=1...(4) HA GLN 81 - HB2 GLU 94 poor 10 96 - 10 - 7191/4.2=1, 2603/1.8=1 HB3 SER 107 - HB2 GLN 72 lone 8 97 - 8 - 9873/3.0=1 HA ILE 61 - HB2 GLN 72 lone 7 65 - 10 - 9873/3.0=1 HB2 SER 107 - HB2 GLN 72 lone 6 81 - 7 - HA VAL 69 - HB2 GLU 54 lone 6 67 - 9 - HB3 SER 4 - HB2 GLN 72 lone 5 100 - 5 - HB3 SER 107 - HB2 GLU 94 lone 5 91 - 5 - HA GLN 81 - HB2 GLU 54 lone 5 67 - 7 - HD3 PRO 43 - HB2 GLU 94 lone 4 96 - 4 - HB2 SER 107 - HB2 GLU 94 lone 4 74 - 5 - HA3 GLY 32 - HB2 GLN 72 lone 4 81 - 4 - HA ILE 61 - HB2 GLU 94 lone 3 59 - 5 - HB3 SER 4 - HB2 GLU 94 lone 2 96 - 2 - HA3 GLY 32 - HB2 GLU 94 lone 2 74 - 3 - HA GLN 81 - HG13 ILE 90 lone 1 61 - 2 - HA3 GLY 32 - HG13 ILE 90 lone 1 43 - 3 - HD3 PRO 43 - HB2 GLU 54 lone 1 67 - 2 - HD3 PRO 43 - HG13 ILE 90 lone 1 61 - 2 - HB3 SER 107 - HG13 ILE 90 lone 1 56 - 1 - HA ILE 61 - HB2 GLU 54 lone 1 37 - 2 - HA3 GLY 32 - HB2 GLU 54 lone 1 47 - 1 - HB3 SER 107 - HB2 GLU 54 lone 1 61 - 1 - HB3 SER 4 - HG13 ILE 90 lone 1 61 - 1 - HA ILE 61 - HG13 ILE 90 lone 1 33 - 2 - HB3 SER 4 - HB2 GLU 54 lone 0 67 - 1 - HB2 SER 107 - HG13 ILE 90 lone 0 43 - 1 - HB2 SER 107 - HB2 GLU 54 lone 0 47 - 1 - Peak 2284 from cnoeabs.peaks (7.77, 1.99, 29.27 ppm; 3.63 A): 2 out of 12 assignments used, quality = 0.95: * H GLN 72 + HB2 GLN 72 OK 93 100 - 93 - 4.0=73, 2312/3.0=18...(17) H VAL 102 + HB2 GLN 72 OK 34 100 - 34 - 2312/3.0=7, 2303/3.0=6...(10) H GLN 72 - HB2 GLU 94 OK 21 96 - 22 - 6987/3.0=4, 6997=4...(9) HD22 ASN 71 - HB2 GLN 72 OK 20 90 - 22 - 2271/3.0=5, 2312/3.0=5...(7) H GLN 72 - HG13 ILE 90 OK 13 61 - 22 - 9877/2.1=4, ~9878=2...(7) H GLN 72 - HB2 GLU 54 poor 10 67 - 15 - 6997=2, 2.9/2285=2...(5) H VAL 102 - HB2 GLU 54 lone 6 66 - 9 - 7272/3.0=1, 7274/3.0=1 H VAL 102 - HB2 GLU 94 lone 5 96 - 5 - H VAL 102 - HG13 ILE 90 lone 3 61 - 5 - HD22 ASN 71 - HB2 GLU 94 lone 2 83 - 2 - HD22 ASN 71 - HB2 GLU 54 lone 1 54 - 2 - HD22 ASN 71 - HG13 ILE 90 lone 1 49 - 2 - Peak 2285 from cnoeabs.peaks (4.18, 1.99, 29.27 ppm; 3.42 A): 1 out of 20 assignments used, quality = 1.00: * HA GLN 72 + HB2 GLN 72 OK 100 100 - 100 - 3.0=100 HA GLN 72 - HB2 GLU 94 OK 28 96 - 29 - 2273=5, 2.9/2284=2...(10) HA ALA 57 - HB2 GLU 54 OK 21 64 - 34 - ~1744=11, ~1622=8...(8) HA ALA 57 - HB2 GLN 72 OK 15 99 - 16 - 2313/3.0=3, 2304/3.0=2...(6) HA ALA 62 - HB2 GLN 72 OK 15 99 - 15 - 2313/3.0=3, 2304/3.0=2...(7) HA GLN 72 - HG13 ILE 90 OK 15 61 - 25 - 9878/2.1=4, 9672/1.8=3...(6) HA GLN 72 - HB2 GLU 54 OK 13 67 - 19 - 9942/3.0=3, 2273=2...(4) HA HIS 59 - HB2 GLN 72 OK 11 75 - 15 - 11081/4.0=6, 2313/3.0=2...(6) HB THR 5 - HB2 GLN 72 OK 11 99 - 11 - 3.0/8661=2, 2313/3.0=2...(5) HA ALA 62 - HG13 ILE 90 lone 4 60 - 7 - 8573/1.8=2, 3.6/6823=1 HA ALA 62 - HB2 GLU 94 lone 3 95 - 3 - HA ALA 57 - HB2 GLU 94 lone 2 93 - 2 - HA ALA 57 - HG13 ILE 90 lone 2 58 - 3 - HA ALA 62 - HB2 GLU 54 lone 1 65 - 2 - HB THR 5 - HB2 GLU 94 lone 1 93 - 1 - HB THR 5 - HB2 GLU 54 lone 1 64 - 1 - HA HIS 59 - HB2 GLU 94 lone 1 69 - 1 - HB THR 5 - HG13 ILE 90 lone 1 58 - 1 - HA HIS 59 - HB2 GLU 54 lone 0 43 - 1 - HA HIS 59 - HG13 ILE 90 lone 0 39 - 1 - Peak 2286 from cnoeabs.peaks (1.99, 1.99, 29.27 ppm; diagonal): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 72 + HB2 GLN 72 OK 100 100 - 100 HB2 GLU 94 + HB2 GLU 94 OK 93 93 - 100 HB2 GLU 54 - HB2 GLU 54 OK 38 38 - 100 HG13 ILE 90 - HG13 ILE 90 OK 31 31 - 100 Peak 2287 from cnoeabs.peaks (2.28, 1.99, 29.27 ppm; 2.58 A): 4 out of 60 assignments used, quality = 1.00: * HB3 GLN 72 + HB2 GLN 72 OK 100 100 - 100 - 1.8=100 HG2 GLN 72 + HB2 GLN 72 OK 75 96 - 79 - 3.0=65, 2304/3.0=8...(15) HG3 GLU 94 + HB2 GLU 94 OK 61 79 - 77 - 3.0=63, 1.8/2611=9...(12) HG3 GLU 54 + HB2 GLU 54 OK 46 59 - 78 - 3.0=64, 1649/1.8=12...(12) HB3 GLU 75 - HB2 GLN 72 OK 32 100 - 32 - 2296=3, 2368/3.0=3...(14) HB2 GLU 75 - HB2 GLN 72 OK 32 99 - 32 - 2296=3, 2368/3.0=3...(14) HG3 GLU 54 - HB2 GLU 94 OK 24 89 - 28 - 1649/1.8=5, 1649/3.0=3...(8) HG3 GLU 94 - HG13 ILE 90 OK 20 46 - 43 - ~10115=7, 10118/2.1=6...(16) HB3 GLN 72 - HB2 GLU 94 OK 17 96 - 18 - 2296=2, 3.0/2285=2...(5) HG3 GLU 54 - HG13 ILE 90 OK 14 54 - 26 - 1649/1.8=4, 1648=3...(6) HB3 GLU 75 - HB2 GLU 54 OK 14 66 - 21 - 1619/3.0=2, 517=2...(5) HB2 GLU 75 - HB2 GLU 54 OK 14 65 - 21 - 1619/3.0=2, 517=2...(5) HG2 GLN 72 - HB2 GLU 94 OK 13 90 - 15 - 1.8/2314=2, 2305=2...(5) HG3 GLU 94 - HB2 GLU 54 OK 11 51 - 22 - 1.8/2611=3, 2620/1.8=2...(9) HG2 GLU 101 - HB2 GLN 72 OK 11 100 - 11 - 2870/4.0=2, 2274/3.0=1 HG3 GLU 101 - HB2 GLN 72 OK 11 100 - 11 - 2870/4.0=2, 2274/3.0=1 HG3 GLU 54 - HB2 GLN 72 poor 10 95 - 10 - HG3 GLU 94 - HB2 GLN 72 lone 8 85 - 10 - 1.8/2611=1 HG2 GLU 101 - HB2 GLU 54 poor 8 66 - 12 - HG3 GLU 101 - HB2 GLU 54 poor 8 66 - 12 - HB3 GLN 72 - HG13 ILE 90 poor 8 61 - 13 - HB3 GLN 72 - HB2 GLU 54 poor 7 67 - 11 - HB3 GLU 75 - HB2 GLU 94 lone 7 95 - 8 - HB2 GLU 75 - HB2 GLU 94 lone 7 95 - 8 - HB2 GLN 19 - HB2 GLN 72 lone 6 96 - 6 - HG2 GLN 86 - HB2 GLN 72 lone 6 100 - 6 - HB2 GLN 86 - HB2 GLN 72 lone 5 98 - 5 - HG2 GLN 72 - HB2 GLU 54 lone 5 60 - 8 - HG2 GLN 96 - HB2 GLU 94 lone 5 92 - 5 - HG2 GLN 96 - HB2 GLU 54 lone 5 62 - 8 - HG2 GLN 72 - HG13 ILE 90 lone 5 55 - 9 - HG2 GLU 101 - HB2 GLU 94 lone 5 96 - 5 - HG3 GLU 101 - HB2 GLU 94 lone 5 96 - 5 - HG2 GLU 101 - HG13 ILE 90 lone 4 61 - 7 - HG3 GLU 101 - HG13 ILE 90 lone 4 61 - 7 - HG2 GLN 49 - HB2 GLN 72 lone 4 92 - 4 - HB3 GLN 49 - HB2 GLN 72 lone 4 81 - 4 - HG2 GLN 96 - HB2 GLN 72 lone 4 98 - 4 - HB2 GLN 19 - HB2 GLU 94 lone 3 90 - 4 - HB3 GLN 49 - HB2 GLU 54 lone 3 47 - 6 - HB3 GLN 49 - HB2 GLU 94 lone 3 74 - 4 - HB2 GLN 86 - HB2 GLU 94 lone 3 92 - 3 - HG2 GLN 89 - HB2 GLU 94 lone 2 67 - 4 - HG2 GLN 86 - HB2 GLU 94 lone 2 95 - 2 - HB2 GLN 19 - HB2 GLU 54 lone 2 60 - 3 - HG2 GLN 49 - HB2 GLU 54 lone 2 56 - 3 - HG2 GLN 49 - HB2 GLU 94 lone 2 85 - 2 - HB3 GLU 75 - HG13 ILE 90 lone 1 60 - 2 - HB2 GLU 75 - HG13 ILE 90 lone 1 60 - 2 - HG2 GLN 89 - HG13 ILE 90 lone 1 38 - 3 - HG2 GLN 89 - HB2 GLU 54 lone 1 42 - 3 - HB2 GLN 19 - HG13 ILE 90 lone 1 55 - 2 - HB2 GLN 86 - HB2 GLU 54 lone 1 62 - 2 - HG2 GLN 86 - HB2 GLU 54 lone 1 66 - 1 - HB3 GLN 49 - HG13 ILE 90 lone 1 43 - 2 - HG2 GLN 89 - HB2 GLN 72 lone 1 73 - 1 - HG2 GLN 96 - HG13 ILE 90 lone 1 57 - 1 - HG2 GLN 86 - HG13 ILE 90 lone 1 60 - 1 - HB2 GLN 86 - HG13 ILE 90 lone 0 57 - 1 - HG2 GLN 49 - HG13 ILE 90 lone 0 51 - 1 - Peak 2288 from cnoeabs.peaks (2.29, 1.99, 29.27 ppm; 2.58 A): 2 out of 56 assignments used, quality = 0.99: HB3 GLN 72 + HB2 GLN 72 OK 96 96 - 100 - 1.8=100 * HG2 GLN 72 + HB2 GLN 72 OK 79 100 - 79 - 3.0=65, 2304/3.0=9...(15) HG3 GLU 54 - HB2 GLU 54 OK 31 40 - 77 - 3.0=64, 1649/1.8=9...(12) HB3 GLU 75 - HB2 GLN 72 OK 28 88 - 32 - 2296=3, ~9943=2...(14) HB2 GLU 75 - HB2 GLN 72 OK 27 87 - 32 - 2296=3, ~9943=2...(14) HG3 GLU 54 - HB2 GLU 94 OK 16 65 - 24 - 1649/1.8=4, 1649/3.0=2...(7) HB3 GLN 72 - HB2 GLU 94 OK 15 90 - 17 - 2296=2, 3.0/2285=2...(5) HG2 GLN 72 - HB2 GLU 94 OK 14 96 - 15 - 1.8/2314=2, 2305=2...(5) HG3 GLU 101 - HB2 GLN 72 OK 11 99 - 11 - 2870/4.0=2, 2275/3.0=1 HG2 GLU 101 - HB2 GLN 72 OK 11 98 - 11 - 2870/4.0=2, 2275/3.0=1 HB3 GLU 75 - HB2 GLU 54 OK 11 53 - 20 - 2370/3.0=1, 2296=1...(4) HB2 GLU 75 - HB2 GLU 54 OK 10 52 - 20 - 2370/3.0=1, 2296=1...(4) HG3 GLU 54 - HG13 ILE 90 poor 9 37 - 25 - 1649/1.8=3, ~1642=2...(5) HG3 GLU 101 - HB2 GLU 54 poor 7 64 - 11 - HG2 GLU 101 - HB2 GLU 54 poor 7 63 - 11 - HB3 GLN 72 - HG13 ILE 90 poor 7 55 - 12 - HG3 GLU 54 - HB2 GLN 72 lone 7 71 - 9 - HB3 GLN 72 - HB2 GLU 54 poor 6 60 - 10 - HG2 GLN 86 - HB2 GLN 72 lone 6 99 - 6 - HB3 GLU 75 - HB2 GLU 94 lone 6 82 - 7 - HB2 GLU 75 - HB2 GLU 94 lone 5 80 - 7 - HG2 GLN 72 - HB2 GLU 54 lone 5 67 - 8 - HG2 GLN 72 - HG13 ILE 90 lone 5 61 - 9 - HB2 GLN 19 - HB2 GLN 72 lone 5 73 - 6 - HG2 GLN 49 - HB2 GLN 72 lone 4 100 - 4 - HB2 GLN 86 - HB2 GLN 72 lone 4 79 - 5 - HG3 GLU 101 - HB2 GLU 94 lone 4 93 - 4 - HG2 GLU 101 - HB2 GLU 94 lone 4 93 - 4 - HG3 GLU 101 - HG13 ILE 90 lone 4 58 - 6 - HG2 GLU 101 - HG13 ILE 90 lone 4 58 - 6 - HG2 GLN 96 - HB2 GLU 94 lone 3 72 - 5 - HG2 GLN 96 - HB2 GLU 54 lone 3 46 - 7 - HG2 GLN 96 - HB2 GLN 72 lone 3 79 - 4 - HG2 GLN 86 - HB2 GLU 94 lone 2 94 - 2 - HB2 GLN 19 - HB2 GLU 94 lone 2 67 - 3 - HG2 GLN 49 - HB2 GLU 54 lone 2 66 - 3 - HG2 GLN 49 - HB2 GLU 94 lone 2 96 - 2 - HB2 GLN 86 - HB2 GLU 94 lone 2 72 - 2 - HB2 ASP 26 - HB2 GLN 72 lone 1 82 - 1 - HB2 GLN 19 - HB2 GLU 54 lone 1 42 - 3 - HB2 ASP 26 - HG13 ILE 90 lone 1 44 - 3 - HB3 ASP 26 - HB2 GLN 72 lone 1 73 - 1 - HB3 GLU 75 - HG13 ILE 90 lone 1 48 - 2 - HB2 GLU 75 - HG13 ILE 90 lone 1 47 - 2 - HB3 ASP 26 - HG13 ILE 90 lone 1 38 - 2 - HG2 GLN 86 - HB2 GLU 54 lone 1 65 - 1 - HB2 ASP 26 - HB2 GLU 54 lone 1 48 - 1 - HB2 ASP 26 - HB2 GLU 94 lone 1 76 - 1 - HB2 GLN 19 - HG13 ILE 90 lone 1 38 - 2 - HB2 GLN 86 - HB2 GLU 54 lone 1 46 - 1 - HB3 ASP 26 - HB2 GLU 54 lone 1 42 - 1 - HB3 ASP 26 - HB2 GLU 94 lone 1 67 - 1 - HG2 GLN 49 - HG13 ILE 90 lone 0 61 - 1 - HG2 GLN 86 - HG13 ILE 90 lone 0 59 - 1 - HG2 GLN 96 - HG13 ILE 90 lone 0 41 - 1 - HB2 GLN 86 - HG13 ILE 90 lone 0 41 - 1 - Peak 2289 from cnoeabs.peaks (2.63, 1.99, 29.27 ppm; 3.56 A): 2 out of 24 assignments used, quality = 1.00: * HG3 GLN 72 + HB2 GLN 72 OK 100 100 - 100 - 3.0=100 HB3 GLN 81 + HB2 GLN 72 OK 49 100 - 50 - 2276/3.0=8, 2299/1.8=7...(21) HG3 GLN 72 - HB2 GLU 94 OK 28 96 - 30 - 2314=5, 9873/3.0=4...(11) HB3 PHE 10 - HB2 GLN 72 OK 24 84 - 29 - 2276/3.0=3, 2299/1.8=3...(15) HG3 GLN 72 - HB2 GLU 54 OK 11 67 - 17 - 2314=2, 3.5/7016=1...(6) HG3 GLN 72 - HG13 ILE 90 OK 11 61 - 18 - 2314/3.0=2, 2314=2...(5) HB3 ASP 65 - HB2 GLN 72 lone 8 93 - 8 - 2276/3.0=1, 7000/4.0=1 HB3 GLN 81 - HB2 GLU 94 lone 8 96 - 8 - 10609/3.0=1 HB2 PHE 40 - HB2 GLN 72 lone 8 79 - 10 - 2299/1.8=1, 2276/3.0=1 HB3 GLN 81 - HB2 GLU 54 lone 5 66 - 8 - 10597/3.0=1 HB3 PHE 10 - HG13 ILE 90 poor 5 45 - 10 - ~8717=3, ~9047=1 HB2 PHE 40 - HB2 GLU 94 lone 3 72 - 4 - ~10103=1 HE2 LYS 13 - HB2 GLN 72 lone 3 61 - 4 - HB2 PHE 40 - HB2 GLU 54 lone 2 46 - 5 - ~8336=2, 4.4/2291=1 HB3 PHE 10 - HB2 GLU 94 lone 2 77 - 3 - HB3 PHE 10 - HB2 GLU 54 lone 2 49 - 3 - HB3 GLN 81 - HG13 ILE 90 lone 1 61 - 2 - HB3 ASP 65 - HB2 GLU 94 lone 1 87 - 1 - HB2 PHE 40 - HG13 ILE 90 lone 1 41 - 3 - HB3 ASP 65 - HG13 ILE 90 lone 1 52 - 2 - HB3 ASP 65 - HB2 GLU 54 lone 1 57 - 1 - HE2 LYS 13 - HB2 GLU 94 lone 0 56 - 1 - HE2 LYS 13 - HB2 GLU 54 lone 0 34 - 1 - HE2 LYS 13 - HG13 ILE 90 lone 0 31 - 1 - Peak 2291 from cnoeabs.peaks (7.06, 1.99, 29.27 ppm; 4.33 A): 1 out of 32 assignments used, quality = 0.97: * HE22 GLN 72 + HB2 GLN 72 OK 97 100 - 97 - 4.5=86, 7019/3.0=25...(12) QE PHE 40 - HB2 GLU 54 OK 44 66 - 67 - 8337/3.0=12, 8338/3.0=9...(16) QE PHE 99 - HB2 GLN 72 OK 33 98 - 34 - 2319/3.0=4, 2278/3.0=4...(14) QD PHE 10 - HB2 GLN 72 OK 33 94 - 35 - 2319/3.0=5, 7002/4.0=4...(14) HZ PHE 40 - HB2 GLU 54 OK 31 46 - 69 - 8337/3.0=12...(21) HE22 GLN 72 - HB2 GLU 94 OK 28 96 - 30 - 9876/3.0=5, 7016=4...(12) QE PHE 40 - HB2 GLN 72 OK 25 100 - 25 - 2319/3.0=3, 2310/3.0=3...(14) QE PHE 40 - HB2 GLU 94 OK 24 96 - 25 - ~10103=4, ~10766=4...(8) HE22 GLN 72 - HB2 GLU 54 OK 20 67 - 30 - 9454/3.0=5, 8337/3.0=5...(13) HD21 ASN 68 - HB2 GLN 72 OK 20 100 - 20 - 9784/4.5=6, 9771/3.0=4...(6) HZ PHE 40 - HB2 GLN 72 OK 19 79 - 24 - 10765/1.8=2, 2319/3.0=2...(14) HZ PHE 40 - HB2 GLU 94 OK 18 72 - 25 - 10766/1.8=4, 10766/3.0=4...(9) HH2 TRP 48 - HB2 GLN 72 OK 14 96 - 14 - 5629/4.5=2, 2319/3.0=2...(9) HE21 GLN 81 - HB2 GLN 72 OK 12 68 - 18 - 4.6/2289=5, 2319/3.0=2...(8) QE PHE 99 - HB2 GLU 54 OK 11 63 - 18 - 8337/3.0=3, 10397/3.0=2...(8) HE22 GLN 72 - HG13 ILE 90 poor 10 61 - 16 - 7016/3.0=2, 3.5/2289=1...(8) QE PHE 99 - HB2 GLU 94 lone 8 93 - 9 - QE PHE 99 - HG13 ILE 90 poor 8 58 - 15 - ~10914=4, ~10685=3...(4) QD PHE 10 - HG13 ILE 90 poor 7 53 - 12 - 3.7/8711=1, 8724/3.2=1 HH2 TRP 48 - HB2 GLU 54 lone 6 60 - 10 - 9454/3.0=2, 8337/3.0=2...(4) QE PHE 40 - HG13 ILE 90 lone 6 61 - 9 - 10885/1.8=1, ~10766=1 QD PHE 10 - HB2 GLU 94 lone 5 88 - 5 - HD21 ASN 68 - HB2 GLU 94 lone 5 96 - 5 - 9777/3.0=1 QD PHE 10 - HB2 GLU 54 lone 4 58 - 7 - HH2 TRP 48 - HG13 ILE 90 lone 4 55 - 7 - ~10685=2 HZ PHE 40 - HG13 ILE 90 lone 3 41 - 8 - 10766/1.8=1, ~10885=1, ~11237=1 HD21 ASN 68 - HG13 ILE 90 lone 3 60 - 5 - HD21 ASN 68 - HB2 GLU 54 lone 3 66 - 5 - HH2 TRP 48 - HB2 GLU 94 lone 3 90 - 3 - HE21 GLN 81 - HB2 GLU 94 lone 2 61 - 4 - HE21 GLN 81 - HB2 GLU 54 lone 1 38 - 3 - HE21 GLN 81 - HG13 ILE 90 lone 1 34 - 2 - Peak 2292 from cnoeabs.peaks (8.38, 1.99, 29.27 ppm; 3.81 A): 8 out of 28 assignments used, quality = 0.93: * H ALA 73 + HB2 GLN 72 OK 80 100 - 80 - 4.6=56, 7026/4.0=14...(13) H VAL 103 + HB2 GLN 72 OK 25 100 - 25 - 7003/4.0=5, 2320/3.0=5...(7) H ALA 73 + HB2 GLU 94 OK 20 96 - 21 - 7028=4, 7022/3.0=4...(7) H ASP 53 + HB2 GLU 54 OK 14 66 - 22 - 6673/4.0=11, 6674/4.6=6...(4) H ASP 53 + HB2 GLN 72 OK 13 100 - 13 - 7003/4.0=2, 2320/3.0=2...(5) H ASP 18 + HB2 GLN 72 OK 13 92 - 14 - 2320/3.0=2, 2279/3.0=2...(5) H GLU 110 + HB2 GLN 72 OK 10 85 - 12 - 7003/4.0=2, 2320/3.0=2...(6) H ALA 73 + HG13 ILE 90 OK 10 61 - 16 - 7028/3.0=2, 11154/3.2=2...(5) H ALA 73 - HB2 GLU 54 poor 9 67 - 14 - 7028=2, 6680/4.0=2...(5) H ILE 77 - HB2 GLN 72 poor 7 70 - 10 - 2279/3.0=3, 2302/1.8=2...(5) H ASP 53 - HB2 GLU 94 lone 5 96 - 6 - 4.6/6685=1 H ASP 18 - HB2 GLU 54 lone 4 56 - 8 - 6673/4.0=2, 6674/4.6=1 H TRP 48 - HB2 GLN 72 lone 4 71 - 5 - H ASP 53 - HG13 ILE 90 lone 4 61 - 6 - 11154/3.2=1, 4.6/6685=1 H GLU 110 - HB2 GLU 94 lone 3 79 - 4 - H VAL 103 - HB2 GLU 94 lone 3 95 - 3 - H VAL 103 - HB2 GLU 54 lone 3 66 - 4 - H GLU 110 - HB2 GLU 54 lone 2 51 - 5 - 6680/4.0=1 H ILE 77 - HB2 GLU 54 lone 2 39 - 6 - 7100/4.6=2, 4.7/6698=1 H ASP 18 - HB2 GLU 94 lone 2 85 - 3 - H VAL 103 - HG13 ILE 90 lone 2 60 - 3 - H ASP 18 - HG13 ILE 90 lone 2 51 - 3 - H GLU 110 - HG13 ILE 90 lone 1 46 - 3 - H ILE 77 - HB2 GLU 94 lone 1 63 - 2 - H TRP 48 - HB2 GLU 54 lone 1 40 - 3 - 6694/4.6=1 H TRP 48 - HB2 GLU 94 lone 1 65 - 2 - H TRP 48 - HG13 ILE 90 lone 1 37 - 3 - H ILE 77 - HG13 ILE 90 lone 1 35 - 3 - Peak 2293 from cnoeabs.peaks (3.86, 2.28, 29.27 ppm; 3.98 A): 3 out of 27 assignments used, quality = 0.91: * HA VAL 69 + HB3 GLN 72 OK 69 100 - 69 - 2172/4.0=14, 2174=14...(19) HA GLN 81 + HB3 GLN 72 OK 53 100 - 54 - 9873/3.0=7, 6987/4.0=6...(19) HA GLU 94 + HB3 GLN 72 OK 42 99 - 43 - 9873/3.0=5, 2593=4...(17) HA GLU 94 - HB3 GLU 75 OK 18 85 - 22 - 2594/4.0=3, 2593/1.8=2...(6) HA GLU 94 - HB2 GLU 75 OK 18 84 - 22 - 2594/4.0=3, 2593/1.8=2...(6) HA GLN 81 - HB3 GLU 75 OK 18 88 - 21 - 10653/3.0=2, 10655/3.0=2...(8) HA GLN 81 - HB2 GLU 75 OK 18 88 - 21 - 10653/3.0=2, 10655/3.0=2...(8) HD3 PRO 43 - HB3 GLN 72 OK 14 100 - 14 - 9873/3.0=2, 7022/4.6=2...(8) HB3 SER 107 - HB3 GLN 72 OK 11 97 - 11 - 9873/3.0=2, 9872/3.0=1...(6) HA VAL 69 - HB3 GLU 75 poor 10 88 - 11 - 2174=2, 2174/1.8=2, 2172/2294=1 HA VAL 69 - HB2 GLU 75 poor 10 88 - 11 - 2174=2, 2174/1.8=2, 2172/2294=1 HA ILE 61 - HB3 GLN 72 poor 9 65 - 14 - 9873/3.0=1, 9633/3.0=1...(5) HB2 SER 107 - HB3 GLN 72 lone 8 81 - 9 - ~9873=1 HB3 SER 4 - HB3 GLN 72 lone 7 100 - 6 - HA3 GLY 32 - HB3 GLN 72 lone 4 81 - 5 - HD3 PRO 43 - HB3 GLU 75 lone 4 88 - 4 - HD3 PRO 43 - HB2 GLU 75 lone 3 88 - 4 - HB3 SER 107 - HB3 GLU 75 lone 1 82 - 1 - HB3 SER 107 - HB2 GLU 75 lone 1 82 - 1 - HB3 SER 4 - HB3 GLU 75 lone 1 88 - 1 - HB3 SER 4 - HB2 GLU 75 lone 1 87 - 1 - HA ILE 61 - HB3 GLU 75 lone 1 52 - 2 - HA ILE 61 - HB2 GLU 75 lone 1 51 - 2 - HA3 GLY 32 - HB3 GLU 75 lone 1 65 - 1 - HA3 GLY 32 - HB2 GLU 75 lone 1 64 - 1 - HB2 SER 107 - HB3 GLU 75 lone 1 65 - 1 - HB2 SER 107 - HB2 GLU 75 lone 1 64 - 1 - Peak 2294 from cnoeabs.peaks (7.77, 2.28, 29.27 ppm; 3.54 A): 3 out of 9 assignments used, quality = 0.97: * H GLN 72 + HB3 GLN 72 OK 91 100 - 91 - 4.0=67, 2312/3.0=17...(19) H GLN 72 + HB3 GLU 75 OK 41 88 - 46 - ~9943=6, 6998=5...(17) H GLN 72 + HB2 GLU 75 OK 40 88 - 46 - ~9943=6, 6998=5...(17) H VAL 102 - HB3 GLN 72 OK 40 100 - 40 - 2312/3.0=6, 2303/3.0=6...(12) HD22 ASN 71 - HB3 GLN 72 OK 20 90 - 22 - 2271/3.0=5, 2312/3.0=5...(7) H VAL 102 - HB3 GLU 75 OK 10 87 - 12 - 4.6/10491=2, 7274=1...(4) H VAL 102 - HB2 GLU 75 OK 10 87 - 12 - 4.6/10491=2, 7274=1...(4) HD22 ASN 71 - HB3 GLU 75 lone 2 74 - 3 - HD22 ASN 71 - HB2 GLU 75 lone 2 73 - 3 - Peak 2295 from cnoeabs.peaks (4.18, 2.28, 29.27 ppm; 3.29 A): 3 out of 15 assignments used, quality = 1.00: * HA GLN 72 + HB3 GLN 72 OK 100 100 - 100 - 3.0=100 HA GLN 72 + HB3 GLU 75 OK 50 88 - 57 - 9943/3.0=13, 9942/3.0=9...(15) HA GLN 72 + HB2 GLU 75 OK 49 88 - 57 - 9943/3.0=13, 9942/3.0=9...(15) HA ALA 57 - HB3 GLN 72 OK 16 99 - 16 - 2313/3.0=3, 2304/3.0=2...(5) HA ALA 57 - HB3 GLU 75 OK 15 85 - 18 - 9943/3.0=4, 9942/3.0=3...(7) HA ALA 57 - HB2 GLU 75 OK 15 84 - 18 - 9943/3.0=4, 9942/3.0=3...(7) HA ALA 62 - HB3 GLN 72 OK 15 99 - 15 - 2313/3.0=3, 2304/3.0=2...(6) HA HIS 59 - HB3 GLN 72 OK 11 75 - 14 - 11081/4.0=5, 2313/3.0=2...(6) HB THR 5 - HB3 GLN 72 lone 9 99 - 9 - 2285/1.8=2, 2313/3.0=1...(4) HA ALA 62 - HB3 GLU 75 lone 5 86 - 5 - 9943/3.0=1, 9942/3.0=1 HA ALA 62 - HB2 GLU 75 lone 5 86 - 5 - 9943/3.0=1, 9942/3.0=1 HB THR 5 - HB3 GLU 75 lone 4 85 - 5 - 9943/3.0=1 HB THR 5 - HB2 GLU 75 lone 4 84 - 5 - 9943/3.0=1 HA HIS 59 - HB3 GLU 75 lone 2 60 - 3 - HA HIS 59 - HB2 GLU 75 lone 2 60 - 3 - Peak 2296 from cnoeabs.peaks (1.99, 2.28, 29.27 ppm; 2.78 A): 1 out of 45 assignments used, quality = 1.00: * HB2 GLN 72 + HB3 GLN 72 OK 100 100 - 100 - 1.8=100 HB2 GLN 72 - HB3 GLU 75 OK 32 88 - 37 - ~9943=3, 3.0/2295=3...(18) HB2 GLN 72 - HB2 GLU 75 OK 32 88 - 37 - ~9943=3, 3.0/2295=3...(18) HB VAL 69 - HB3 GLN 72 OK 30 92 - 33 - 3.0/2174=4, 2314/3.0=3...(20) HB2 GLU 94 - HB3 GLN 72 OK 20 98 - 21 - 2285/3.0=2, 2314/3.0=2...(6) HB ILE 90 - HB3 GLN 72 OK 15 100 - 15 - 2273/3.0=1, 2314/3.0=1 HB2 GLU 54 - HB3 GLU 75 OK 13 53 - 25 - 3.0/1619=2, 1.8/1637=1...(7) HB2 GLU 54 - HB2 GLU 75 OK 13 53 - 25 - 3.0/1619=2, 1.8/1637=1...(7) HB3 PRO 100 - HB3 GLN 72 OK 11 100 - 11 - 3.9/10491=2, 2273/3.0=1 HB3 GLN 19 - HB3 GLN 72 OK 11 98 - 11 - 525=2 HB3 GLN 19 - HB3 GLU 75 poor 9 84 - 11 - 525=2, 525/1.8=1 HB3 GLN 19 - HB2 GLU 75 poor 9 83 - 11 - 525=2, 525/1.8=1 HB2 GLU 54 - HB3 GLN 72 poor 9 68 - 14 - HG13 ILE 90 - HB3 GLN 72 poor 9 61 - 14 - ~9878=1, 2285/3.0=1 HB VAL 6 - HB3 GLN 72 lone 8 100 - 8 - HB2 GLU 94 - HB3 GLU 75 lone 7 84 - 9 - HB2 GLU 94 - HB2 GLU 75 lone 7 83 - 9 - HB3 GLN 27 - HB3 GLN 72 lone 4 97 - 4 - HG2 PRO 100 - HB3 GLN 72 lone 4 77 - 6 - HG3 PRO 100 - HB3 GLN 72 lone 4 77 - 6 - HB3 PRO 100 - HB3 GLU 75 lone 4 88 - 5 - 3.9/10491=1 HB3 PRO 100 - HB2 GLU 75 lone 4 87 - 5 - 3.9/10491=1 HB2 GLN 27 - HB3 GLN 72 lone 4 95 - 4 - HB2 LYS 31 - HB3 GLN 72 lone 2 98 - 2 - HB VAL 69 - HB3 GLU 75 lone 2 76 - 3 - HB VAL 69 - HB2 GLU 75 lone 2 76 - 3 - HB ILE 90 - HB3 GLU 75 lone 2 87 - 2 - HB ILE 90 - HB2 GLU 75 lone 2 87 - 2 - HB3 GLN 89 - HB3 GLU 75 lone 2 48 - 4 - HB3 GLN 89 - HB2 GLU 75 lone 2 48 - 4 - HG2 PRO 100 - HB3 GLU 75 lone 2 62 - 3 - HG3 PRO 100 - HB3 GLU 75 lone 2 62 - 3 - HG2 PRO 100 - HB2 GLU 75 lone 2 61 - 3 - HG3 PRO 100 - HB2 GLU 75 lone 2 61 - 3 - HG13 ILE 90 - HB3 GLU 75 lone 1 48 - 2 - HG13 ILE 90 - HB2 GLU 75 lone 1 48 - 2 - HB3 GLN 89 - HB3 GLN 72 lone 1 61 - 2 - HB VAL 6 - HB3 GLU 75 lone 1 88 - 1 - HB VAL 6 - HB2 GLU 75 lone 1 88 - 1 - HB3 GLN 27 - HB3 GLU 75 lone 1 82 - 1 - HB3 GLN 27 - HB2 GLU 75 lone 1 82 - 1 - HB2 GLN 27 - HB3 GLU 75 lone 1 79 - 1 - HB2 GLN 27 - HB2 GLU 75 lone 1 79 - 1 - HB2 LYS 31 - HB3 GLU 75 lone 0 83 - 1 - HB2 LYS 31 - HB2 GLU 75 lone 0 83 - 1 - Peak 2297 from cnoeabs.peaks (2.28, 2.28, 29.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLN 72 + HB3 GLN 72 OK 100 100 - 100 HB3 GLU 75 + HB3 GLU 75 OK 87 87 - 100 HB2 GLU 75 + HB2 GLU 75 OK 86 86 - 100 Peak 2298 from cnoeabs.peaks (2.29, 2.28, 29.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLN 72 + HB3 GLN 72 OK 96 96 - 100 HB3 GLU 75 + HB3 GLU 75 OK 72 72 - 100 HB2 GLU 75 + HB2 GLU 75 OK 70 70 - 100 Reference assignment not found: HG2 GLN 72 - HB3 GLN 72 Peak 2299 from cnoeabs.peaks (2.63, 2.28, 29.27 ppm; 3.23 A): 1 out of 18 assignments used, quality = 1.00: * HG3 GLN 72 + HB3 GLN 72 OK 100 100 - 100 - 3.0=100 HB3 GLN 81 - HB3 GLN 72 OK 44 100 - 44 - 2276/3.0=6, 2289/1.8=5...(18) HG3 GLN 72 - HB3 GLU 75 OK 23 88 - 26 - 2315=3, 4.1/2295=3...(8) HG3 GLN 72 - HB2 GLU 75 OK 22 88 - 26 - 2315=3, 4.1/2295=3...(8) HB3 PHE 10 - HB3 GLN 72 OK 20 84 - 24 - 2289/1.8=3, 2276/3.0=3...(11) HB3 GLN 81 - HB3 GLU 75 OK 15 88 - 17 - 10597/3.0=2, 1.8/2847=1 HB3 GLN 81 - HB2 GLU 75 OK 15 87 - 17 - 10597/3.0=2, 1.8/2847=1 HB3 ASP 65 - HB3 GLN 72 lone 7 93 - 7 - 2276/3.0=1 HB2 PHE 40 - HB3 GLN 72 lone 7 79 - 9 - HB3 PHE 10 - HB3 GLU 75 lone 3 68 - 4 - HB3 PHE 10 - HB2 GLU 75 lone 3 68 - 4 - HE2 LYS 13 - HB3 GLN 72 lone 3 61 - 4 - HB2 PHE 40 - HB3 GLU 75 lone 1 63 - 2 - HB2 PHE 40 - HB2 GLU 75 lone 1 63 - 2 - HE2 LYS 13 - HB3 GLU 75 lone 1 48 - 2 - HE2 LYS 13 - HB2 GLU 75 lone 1 48 - 2 - HB3 ASP 65 - HB3 GLU 75 lone 1 77 - 1 - HB3 ASP 65 - HB2 GLU 75 lone 1 77 - 1 - Peak 2300 from cnoeabs.peaks (6.96, 2.28, 29.27 ppm; 4.09 A): 2 out of 30 assignments used, quality = 0.95: * HE21 GLN 72 + HB3 GLN 72 OK 93 100 - 93 - 4.5=73, ~7019=15...(16) HE21 GLN 72 + HB3 GLU 75 OK 30 88 - 35 - ~9945=5, 7009=4...(14) HE21 GLN 72 - HB2 GLU 75 OK 30 88 - 35 - ~9945=5, 7009=4...(14) HZ PHE 99 - HB3 GLN 72 OK 25 85 - 30 - 2318/3.0=4, 2277/3.0=3...(12) HZ PHE 99 - HB3 GLU 75 OK 20 69 - 29 - ~9945=3, 10781=3...(14) HZ PHE 99 - HB2 GLU 75 OK 20 69 - 29 - ~9945=3, 10781=3...(14) H ALA 57 - HB3 GLU 75 OK 18 75 - 25 - 6730/3.0=6, 6737/3.0=4...(10) H ALA 57 - HB2 GLU 75 OK 18 74 - 25 - 6730/3.0=6, 6737/3.0=4...(10) H ALA 57 - HB3 GLN 72 OK 16 91 - 18 - 6739/3.0=3, 2318/3.0=3...(7) HZ3 TRP 48 - HB3 GLN 72 OK 13 94 - 14 - 2318/3.0=2, 5621/4.5=2...(5) HE22 GLN 19 - HB3 GLN 72 OK 12 91 - 13 - 2277/3.0=1, 2318/3.0=1...(4) H ILE 61 - HB3 GLN 72 OK 12 96 - 12 - 9628/3.0=2, 2318/3.0=2...(4) HE22 GLN 19 - HB3 GLU 75 lone 8 75 - 10 - 4.5/525=1, 3.5/543=1 HE22 GLN 19 - HB2 GLU 75 lone 7 74 - 10 - 4.5/525=1, 3.5/543=1 H LEU 17 - HB3 GLN 72 lone 6 68 - 9 - 4.8/10215=1, 2277/3.0=1 QE PHE 41 - HB3 GLN 72 lone 5 99 - 5 - QE PHE 41 - HB3 GLU 75 lone 4 85 - 4 - QE PHE 41 - HB2 GLU 75 lone 4 85 - 4 - HD2 HIS 7 - HB3 GLN 72 lone 3 100 - 3 - HD22 ASN 108 - HB3 GLN 72 lone 3 100 - 3 - HZ3 TRP 48 - HB3 GLU 75 lone 3 78 - 4 - HZ3 TRP 48 - HB2 GLU 75 lone 3 78 - 4 - H LEU 17 - HB3 GLU 75 lone 2 53 - 4 - H LEU 17 - HB2 GLU 75 lone 2 53 - 4 - H ILE 61 - HB3 GLU 75 lone 2 81 - 2 - HD22 ASN 108 - HB3 GLU 75 lone 2 88 - 2 - H ILE 61 - HB2 GLU 75 lone 2 81 - 2 - HD22 ASN 108 - HB2 GLU 75 lone 2 88 - 2 - HD2 HIS 7 - HB3 GLU 75 lone 1 88 - 1 - HD2 HIS 7 - HB2 GLU 75 lone 1 88 - 1 - Peak 2301 from cnoeabs.peaks (7.06, 2.28, 29.27 ppm; 3.78 A): 4 out of 24 assignments used, quality = 0.94: * HE22 GLN 72 + HB3 GLN 72 OK 85 100 - 85 - 4.5=58, 7019/3.0=21...(11) QE PHE 99 + HB3 GLN 72 OK 28 98 - 29 - 2319/3.0=3, 10851=3...(15) HE22 GLN 72 + HB3 GLU 75 OK 25 88 - 29 - 7017=4, 7017/1.8=3...(12) HE22 GLN 72 + HB2 GLU 75 OK 25 88 - 29 - 7017=4, 7017/1.8=3...(12) QD PHE 10 - HB3 GLN 72 OK 24 94 - 26 - 2319/3.0=4, 7002/4.0=3...(11) QE PHE 40 - HB3 GLN 72 OK 22 100 - 22 - 2319/3.0=2, 2310/3.0=2...(9) QE PHE 99 - HB3 GLU 75 OK 21 84 - 26 - 10851=3, 2.2/10729=3...(12) QE PHE 99 - HB2 GLU 75 OK 21 83 - 26 - 10851=3, 2.2/10729=3...(12) HD21 ASN 68 - HB3 GLN 72 OK 15 100 - 15 - 9784/4.5=4, 9771/3.0=3...(6) QE PHE 40 - HB3 GLU 75 OK 15 87 - 17 - 2.2/10765=2, ~10764=2...(10) QE PHE 40 - HB2 GLU 75 OK 15 87 - 17 - 2.2/10765=2, ~10764=2...(10) HZ PHE 40 - HB3 GLN 72 OK 15 79 - 18 - 2319/3.0=2, 2.2/10398=2...(9) HE21 GLN 81 - HB3 GLN 72 OK 12 68 - 17 - 4.6/2299=3, 5.9/2293=2...(8) HH2 TRP 48 - HB3 GLN 72 OK 11 96 - 12 - 5629/4.5=2, 2319/3.0=1...(5) HZ PHE 40 - HB3 GLU 75 OK 11 63 - 17 - 10764/3.0=2, ~9945=2...(6) HZ PHE 40 - HB2 GLU 75 OK 11 63 - 17 - 10764/3.0=2, ~9945=2...(6) HE21 GLN 81 - HB3 GLU 75 poor 6 53 - 10 - 9946/3.0=2, 9945/3.0=2 HE21 GLN 81 - HB2 GLU 75 poor 6 53 - 10 - 9946/3.0=2, 9945/3.0=2 QD PHE 10 - HB3 GLU 75 lone 4 78 - 6 - QD PHE 10 - HB2 GLU 75 lone 4 78 - 6 - HD21 ASN 68 - HB3 GLU 75 lone 2 87 - 3 - HD21 ASN 68 - HB2 GLU 75 lone 2 87 - 3 - HH2 TRP 48 - HB3 GLU 75 lone 2 80 - 3 - HH2 TRP 48 - HB2 GLU 75 lone 2 80 - 3 - Peak 2302 from cnoeabs.peaks (8.38, 2.28, 29.27 ppm; 3.86 A): 4 out of 21 assignments used, quality = 0.94: * H ALA 73 + HB3 GLN 72 OK 84 100 - 85 - 4.6=58, 7026/4.0=14...(18) H ALA 73 + HB3 GLU 75 OK 30 88 - 35 - 7037/4.0=5, 3.6/2295=5...(12) H ALA 73 + HB2 GLU 75 OK 30 88 - 35 - 7037/4.0=5, 3.6/2295=5...(12) H VAL 103 + HB3 GLN 72 OK 27 100 - 27 - 7003/4.0=5, 2320/3.0=5...(7) H ASP 18 - HB3 GLN 72 OK 15 92 - 16 - 2320/3.0=2, 2279/3.0=2...(6) H ILE 77 - HB3 GLU 75 OK 14 55 - 26 - 7089/4.6=10, 4.2/9882=6...(6) H ILE 77 - HB2 GLU 75 OK 14 55 - 26 - 7089/4.6=10, 4.2/9882=6...(6) H ASP 53 - HB3 GLN 72 OK 14 100 - 14 - 7003/4.0=2, 2320/3.0=2...(5) H ILE 77 - HB3 GLN 72 OK 14 70 - 20 - 4.2/9882=5, 2279/3.0=3...(10) H GLU 110 - HB3 GLN 72 OK 11 85 - 13 - 7003/4.0=2, 2320/3.0=2...(6) H ASP 53 - HB3 GLU 75 OK 11 88 - 13 - 6672/3.0=3, 4.6/6688=2...(4) H ASP 53 - HB2 GLU 75 OK 11 87 - 13 - 6672/3.0=3, 4.6/6688=2...(4) H VAL 103 - HB3 GLU 75 lone 6 87 - 7 - 7082/4.6=1 H VAL 103 - HB2 GLU 75 lone 6 86 - 7 - 7082/4.6=1 H ASP 18 - HB3 GLU 75 lone 5 76 - 7 - H ASP 18 - HB2 GLU 75 lone 5 76 - 7 - H TRP 48 - HB3 GLN 72 lone 5 71 - 7 - H GLU 110 - HB3 GLU 75 lone 4 69 - 5 - H GLU 110 - HB2 GLU 75 lone 4 69 - 5 - H TRP 48 - HB3 GLU 75 lone 2 57 - 4 - 4.6/9367=1 H TRP 48 - HB2 GLU 75 lone 2 56 - 4 - 4.6/9367=1 Peak 2303 from cnoeabs.peaks (7.77, 2.29, 34.45 ppm; 3.44 A): 3 out of 9 assignments used, quality = 0.89: * H GLN 72 + HG2 GLN 72 OK 80 100 - 80 - 5.1=30, 2312/1.8=22...(17) H VAL 102 + HG2 GLN 72 OK 32 100 - 32 - 2312/1.8=8, 2284/3.0=4...(11) HD22 ASN 71 + HG2 GLN 72 OK 17 90 - 19 - 2312/1.8=6, 2271/4.1=3...(6) H GLN 72 - HG2 GLN 86 lone 7 75 - 9 - 2.9/2304=1, 6999=1 H VAL 102 - HG2 GLN 96 lone 6 69 - 9 - 7277/1.8=2, ~8192=1, 7274=1 H GLN 72 - HG2 GLN 96 lone 3 70 - 5 - H VAL 102 - HG2 GLN 86 lone 3 74 - 4 - HD22 ASN 71 - HG2 GLN 86 lone 1 61 - 2 - HD22 ASN 71 - HG2 GLN 96 lone 1 57 - 1 - Peak 2304 from cnoeabs.peaks (4.18, 2.29, 34.45 ppm; 3.34 A): 3 out of 15 assignments used, quality = 0.90: * HA GLN 72 + HG2 GLN 72 OK 87 100 - 87 - 4.1=54, 2313/1.8=22...(18) HA ALA 62 + HG2 GLN 72 OK 14 99 - 14 - 2313/1.8=4, ~8390=2...(6) HA ALA 57 + HG2 GLN 72 OK 13 99 - 13 - 2313/1.8=4, 2285/3.0=2...(6) HA HIS 59 - HG2 GLN 72 poor 9 75 - 12 - 11081/5.1=4, 2313/1.8=3...(5) HA GLN 72 - HG2 GLN 86 poor 8 75 - 11 - 2275=1, 2.9/2303=1, 3.6/2311=1 HB THR 5 - HG2 GLN 72 lone 7 99 - 7 - 2313/1.8=2, 2285/3.0=1 HA GLN 72 - HG2 GLN 96 lone 5 70 - 6 - HA ALA 57 - HG2 GLN 96 lone 2 67 - 3 - HB THR 5 - HG2 GLN 86 lone 1 71 - 2 - HA ALA 57 - HG2 GLN 86 lone 1 71 - 1 - HA ALA 62 - HG2 GLN 86 lone 1 73 - 1 - HA ALA 62 - HG2 GLN 96 lone 1 68 - 1 - HB THR 5 - HG2 GLN 96 lone 0 67 - 1 - HA HIS 59 - HG2 GLN 86 lone 0 49 - 1 - HA HIS 59 - HG2 GLN 96 lone 0 45 - 1 - Peak 2305 from cnoeabs.peaks (1.99, 2.29, 34.45 ppm; 3.12 A): 1 out of 45 assignments used, quality = 1.00: * HB2 GLN 72 + HG2 GLN 72 OK 100 100 - 100 - 3.0=100 HB VAL 69 - HG2 GLN 72 OK 36 92 - 39 - 2314/1.8=5, 3.0/2174=5...(16) HB2 GLU 94 - HG2 GLN 72 OK 21 98 - 22 - 2314/1.8=3, 3.0/9872=2...(9) HB ILE 90 - HG2 GLN 72 OK 14 100 - 14 - 2314/1.8=2, 2273/4.1=1...(4) HB3 PRO 100 - HG2 GLN 96 OK 11 70 - 16 - ~10171=7, ~10173=3...(4) HB3 GLN 89 - HG2 GLN 96 OK 10 36 - 29 - ~2672=2, 3510/3.0=2...(11) HB3 GLN 19 - HG2 GLN 72 lone 10 98 - 10 - 2314/1.8=1, 525/3.0=1 HB3 PRO 100 - HG2 GLN 72 lone 9 100 - 9 - 3.9/7267=1, 2314/1.8=1 HB VAL 6 - HG2 GLN 72 lone 9 100 - 9 - 2314/1.8=1 HB2 GLU 54 - HG2 GLN 72 poor 9 68 - 13 - 2314/1.8=1 HG13 ILE 90 - HG2 GLN 72 poor 8 61 - 12 - 2.1/9880=1, 2289/1.8=1 HB2 GLN 72 - HG2 GLN 86 lone 7 75 - 9 - 3.0/2304=1 HB3 GLN 27 - HG2 GLN 72 lone 5 97 - 5 - HB2 GLN 27 - HG2 GLN 72 lone 5 95 - 5 - HB2 GLU 94 - HG2 GLN 96 lone 5 66 - 7 - 3.0/9872=1 HB3 GLN 19 - HG2 GLN 96 lone 5 66 - 7 - HB2 GLU 54 - HG2 GLN 96 poor 5 40 - 12 - ~2640=1, ~10935=1, ~2650=1 HB3 GLN 89 - HG2 GLN 86 poor 5 39 - 12 - ~3364=1, 3510/3.0=1 HB3 GLN 19 - HG2 GLN 86 lone 4 71 - 6 - HB2 GLN 72 - HG2 GLN 96 lone 4 70 - 5 - HG3 PRO 100 - HG2 GLN 72 lone 4 77 - 5 - HG2 PRO 100 - HG2 GLN 72 lone 4 77 - 5 - HB2 LYS 31 - HG2 GLN 86 lone 3 70 - 5 - HB3 GLN 27 - HG2 GLN 96 lone 3 65 - 4 - HB2 GLN 27 - HG2 GLN 96 lone 3 62 - 4 - HB2 LYS 31 - HG2 GLN 72 lone 3 98 - 3 - HB2 GLU 94 - HG2 GLN 86 lone 2 71 - 3 - HG3 PRO 100 - HG2 GLN 96 lone 2 47 - 5 - ~10175=2, ~10181=1 HG2 PRO 100 - HG2 GLN 96 lone 2 47 - 5 - ~10175=2, ~10181=1 HB VAL 69 - HG2 GLN 86 lone 1 63 - 2 - HB3 PRO 100 - HG2 GLN 86 lone 1 75 - 1 - HB ILE 90 - HG2 GLN 96 lone 1 69 - 1 - HB3 GLN 89 - HG2 GLN 72 lone 1 61 - 2 - HB VAL 69 - HG2 GLN 96 lone 1 59 - 2 - HB2 GLU 54 - HG2 GLN 86 lone 1 43 - 2 - HB ILE 90 - HG2 GLN 86 lone 1 74 - 1 - HB3 GLN 27 - HG2 GLN 86 lone 1 69 - 1 - HB2 GLN 27 - HG2 GLN 86 lone 1 66 - 1 - HB2 LYS 31 - HG2 GLN 96 lone 1 65 - 1 - HG13 ILE 90 - HG2 GLN 96 lone 1 36 - 2 - HB VAL 6 - HG2 GLN 86 lone 1 75 - 1 - HG13 ILE 90 - HG2 GLN 86 lone 0 39 - 1 - HB VAL 6 - HG2 GLN 96 lone 0 70 - 1 - HG3 PRO 100 - HG2 GLN 86 lone 0 50 - 1 - HG2 PRO 100 - HG2 GLN 86 lone 0 50 - 1 - Peak 2306 from cnoeabs.peaks (2.28, 2.29, 34.45 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 GLN 72 + HG2 GLN 72 OK 96 96 - 100 HG2 GLN 86 + HG2 GLN 86 OK 73 73 - 100 HG2 GLN 96 + HG2 GLN 96 OK 65 65 - 100 Reference assignment not found: HB3 GLN 72 - HG2 GLN 72 Peak 2307 from cnoeabs.peaks (2.29, 2.29, 34.45 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 72 + HG2 GLN 72 OK 100 100 - 100 HG2 GLN 86 + HG2 GLN 86 OK 72 72 - 100 HG2 GLN 96 + HG2 GLN 96 OK 48 48 - 100 Peak 2308 from cnoeabs.peaks (2.63, 2.29, 34.45 ppm; 2.72 A): 1 out of 18 assignments used, quality = 1.00: * HG3 GLN 72 + HG2 GLN 72 OK 100 100 - 100 - 1.8=100 HB3 GLN 81 - HG2 GLN 72 OK 28 100 - 28 - 2276/4.1=3, 2299/3.0=3...(12) HB3 PHE 10 - HG2 GLN 72 OK 14 84 - 17 - 7019/3.5=2, 7011/3.5=2...(7) HB3 GLN 81 - HG2 GLN 86 OK 13 74 - 18 - 10603/1.8=3, ~10600=2...(6) HG3 GLN 72 - HG2 GLN 86 lone 5 75 - 7 - 2316=1 HB2 PHE 40 - HG2 GLN 72 lone 5 79 - 6 - HB3 ASP 65 - HG2 GLN 72 lone 4 93 - 4 - HG3 GLN 72 - HG2 GLN 96 lone 3 70 - 4 - HE2 LYS 13 - HG2 GLN 86 lone 2 39 - 5 - HE2 LYS 13 - HG2 GLN 72 lone 2 61 - 3 - HB3 PHE 10 - HG2 GLN 86 lone 1 56 - 1 - HB3 GLN 81 - HG2 GLN 96 lone 1 70 - 1 - HB2 PHE 40 - HG2 GLN 96 lone 1 48 - 1 - HB3 ASP 65 - HG2 GLN 86 lone 0 64 - 1 - HB2 PHE 40 - HG2 GLN 86 lone 0 52 - 1 - HB3 PHE 10 - HG2 GLN 96 lone 0 52 - 1 - HB3 ASP 65 - HG2 GLN 96 lone 0 60 - 0 - HE2 LYS 13 - HG2 GLN 96 lone 0 36 - 0 - Peak 2309 from cnoeabs.peaks (6.96, 2.29, 34.45 ppm; 4.25 A): 1 out of 30 assignments used, quality = 1.00: * HE21 GLN 72 + HG2 GLN 72 OK 100 100 - 100 - 3.5=100 HZ PHE 99 - HG2 GLN 72 OK 27 85 - 31 - 2318/1.8=5, 2.2/2310=4...(15) H ALA 57 - HG2 GLN 72 OK 17 91 - 19 - 3.0/2304=3, 2318/1.8=3...(7) HZ3 TRP 48 - HG2 GLN 72 OK 14 94 - 15 - 2318/1.8=3, 5621/3.5=2...(6) H ILE 61 - HG2 GLN 72 OK 11 96 - 11 - 2318/1.8=3, 9628/4.1=2...(5) HE22 GLN 19 - HG2 GLN 72 OK 10 91 - 11 - 2318/1.8=2, 2277/4.1=1 HE21 GLN 72 - HG2 GLN 86 lone 7 75 - 9 - 3.5/2308=1, 7010=1...(4) H LEU 17 - HG2 GLN 72 lone 6 68 - 9 - 4.6/2311=1, 2318/1.8=1...(4) H ALA 57 - HG2 GLN 96 lone 5 58 - 9 - 6732/4.2=3, 6738/3.0=2 HZ PHE 99 - HG2 GLN 86 lone 5 57 - 8 - HZ PHE 99 - HG2 GLN 96 lone 5 53 - 9 - 3.8/10729=2, 2.2/2310=2 HE21 GLN 72 - HG2 GLN 96 lone 5 70 - 6 - 11263/4.8=2 QE PHE 41 - HG2 GLN 72 lone 4 99 - 4 - 2318/1.8=1 HE22 GLN 19 - HG2 GLN 96 lone 4 58 - 7 - HD22 ASN 108 - HG2 GLN 72 lone 3 100 - 3 - HD2 HIS 7 - HG2 GLN 72 lone 3 100 - 3 - HZ3 TRP 48 - HG2 GLN 86 lone 3 65 - 4 - HE22 GLN 19 - HG2 GLN 86 lone 3 62 - 4 - HZ3 TRP 48 - HG2 GLN 96 lone 2 61 - 4 - H ALA 57 - HG2 GLN 86 lone 2 62 - 3 - HD22 ASN 108 - HG2 GLN 96 lone 2 70 - 2 - H ILE 61 - HG2 GLN 96 lone 1 64 - 2 - H LEU 17 - HG2 GLN 86 lone 1 43 - 3 - H ILE 61 - HG2 GLN 86 lone 1 68 - 2 - H LEU 17 - HG2 GLN 96 lone 1 40 - 3 - HD22 ASN 108 - HG2 GLN 86 lone 1 75 - 1 - QE PHE 41 - HG2 GLN 86 lone 1 72 - 1 - QE PHE 41 - HG2 GLN 96 lone 1 67 - 1 - HD2 HIS 7 - HG2 GLN 86 lone 1 75 - 1 - HD2 HIS 7 - HG2 GLN 96 lone 1 70 - 1 - Peak 2310 from cnoeabs.peaks (7.06, 2.29, 34.45 ppm; 3.59 A): 1 out of 24 assignments used, quality = 1.00: * HE22 GLN 72 + HG2 GLN 72 OK 100 100 - 100 - 3.5=100 QE PHE 99 - HG2 GLN 72 OK 24 98 - 24 - 2319/1.8=4, 2.2/2309=3...(13) QD PHE 10 - HG2 GLN 72 OK 22 94 - 23 - 2319/1.8=5, 2.5/2308=3...(10) QE PHE 40 - HG2 GLN 72 OK 18 100 - 18 - 2319/1.8=3, 2301/3.0=1...(10) HD21 ASN 68 - HG2 GLN 72 OK 14 100 - 14 - 9784/3.5=5, 2319/1.8=3...(5) HZ PHE 40 - HG2 GLN 72 OK 12 79 - 15 - 2319/1.8=2, ~2319=2...(4) HE21 GLN 81 - HG2 GLN 72 OK 10 68 - 15 - 4.6/2308=3, 2319/1.8=2...(7) HH2 TRP 48 - HG2 GLN 72 poor 10 96 - 10 - 5629/3.5=2, 2319/1.8=2...(4) QE PHE 99 - HG2 GLN 96 poor 9 66 - 14 - ~10730=2, ~10965=2...(7) HE21 GLN 81 - HG2 GLN 86 poor 6 43 - 15 - ~10977=3, 10976/1.8=3...(5) HE22 GLN 72 - HG2 GLN 86 lone 5 75 - 7 - 7018=1 QE PHE 99 - HG2 GLN 86 lone 5 71 - 7 - QE PHE 40 - HG2 GLN 96 lone 3 69 - 4 - HE22 GLN 72 - HG2 GLN 96 lone 3 70 - 4 - QD PHE 10 - HG2 GLN 86 lone 2 65 - 3 - HD21 ASN 68 - HG2 GLN 96 lone 2 69 - 3 - HD21 ASN 68 - HG2 GLN 86 lone 1 74 - 2 - QE PHE 40 - HG2 GLN 86 lone 1 74 - 2 - QD PHE 10 - HG2 GLN 96 lone 1 61 - 2 - HZ PHE 40 - HG2 GLN 96 lone 1 48 - 3 - HH2 TRP 48 - HG2 GLN 96 lone 1 63 - 2 - HH2 TRP 48 - HG2 GLN 86 lone 1 67 - 1 - HZ PHE 40 - HG2 GLN 86 lone 1 52 - 2 - HE21 GLN 81 - HG2 GLN 96 lone 1 40 - 1 - Peak 2311 from cnoeabs.peaks (8.38, 2.29, 34.45 ppm; 4.05 A): 7 out of 21 assignments used, quality = 0.88: * H ALA 73 + HG2 GLN 72 OK 67 100 - 67 - 3.6/2304=18, 7031/1.8=17...(14) H VAL 103 + HG2 GLN 72 OK 27 100 - 27 - 2320/1.8=7, 4.7/2303=5...(8) H VAL 103 + HG2 GLN 96 OK 15 69 - 21 - ~10728=8, ~11264=6...(5) H ASP 18 + HG2 GLN 72 OK 14 92 - 16 - 2320/1.8=3, 2279/4.1=2...(6) H ALA 73 + HG2 GLN 86 OK 14 75 - 19 - 7030=2, 3.6/2304=2...(9) H ASP 53 + HG2 GLN 72 OK 13 100 - 13 - 2320/1.8=3, 7003/5.1=2...(5) H GLU 110 + HG2 GLN 72 OK 11 85 - 12 - 2320/1.8=3, 7003/5.1=2...(6) H ASP 53 - HG2 GLN 86 poor 10 74 - 13 - 6660/4.9=3, 6671/1.8=2 H ILE 77 - HG2 GLN 72 poor 10 70 - 14 - 2279/4.1=2, 2320/1.8=2...(4) H ALA 73 - HG2 GLN 96 lone 7 70 - 9 - ~2325=1, 7029=1 H GLU 110 - HG2 GLN 86 poor 7 57 - 11 - ~3058=2, 3057/3.0=2...(4) H ASP 53 - HG2 GLN 96 lone 5 70 - 7 - 6673/3.5=1, 6657/4.2=1 H ILE 77 - HG2 GLN 96 poor 5 41 - 12 - 7089/3.5=2, 7089/4.8=2...(6) H TRP 48 - HG2 GLN 72 lone 5 71 - 6 - 2320/1.8=1 H ASP 18 - HG2 GLN 86 lone 3 63 - 5 - H ILE 77 - HG2 GLN 86 lone 3 45 - 7 - 7091/3.0=1 H VAL 103 - HG2 GLN 86 lone 3 73 - 4 - H ASP 18 - HG2 GLN 96 lone 3 59 - 4 - H GLU 110 - HG2 GLN 96 lone 3 53 - 5 - H TRP 48 - HG2 GLN 86 lone 2 46 - 4 - 4.6/3352=1 H TRP 48 - HG2 GLN 96 lone 1 43 - 2 - Peak 2312 from cnoeabs.peaks (7.77, 2.63, 34.45 ppm; 3.37 A): 3 out of 3 assignments used, quality = 0.88: * H GLN 72 + HG3 GLN 72 OK 78 100 - 79 - 5.1=29, 2303/1.8=18...(16) H VAL 102 + HG3 GLN 72 OK 29 100 - 29 - 2303/1.8=7, 2284/3.0=4...(9) HD22 ASN 71 + HG3 GLN 72 OK 21 90 - 24 - 4.4/9853=5, 5.7/9889=4...(7) Peak 2313 from cnoeabs.peaks (4.18, 2.63, 34.45 ppm; 3.42 A): 4 out of 5 assignments used, quality = 0.92: * HA GLN 72 + HG3 GLN 72 OK 88 100 - 88 - 4.1=59, 2304/1.8=21...(16) HA ALA 62 + HG3 GLN 72 OK 16 99 - 16 - 2.1/8390=4, 2304/1.8=3...(6) HA ALA 57 + HG3 GLN 72 OK 14 99 - 14 - 2304/1.8=3, 3.0/2318=2...(5) HA HIS 59 + HG3 GLN 72 OK 10 75 - 14 - 11081/5.1=4, 2304/1.8=2...(5) HB THR 5 - HG3 GLN 72 lone 8 99 - 8 - 2304/1.8=2, 2285/3.0=1 Peak 2314 from cnoeabs.peaks (1.99, 2.63, 34.45 ppm; 3.28 A): 1 out of 15 assignments used, quality = 1.00: * HB2 GLN 72 + HG3 GLN 72 OK 100 100 - 100 - 3.0=100 HB VAL 69 - HG3 GLN 72 OK 39 92 - 43 - 2.1/8452=7, 3.0/9873=6...(17) HB2 GLU 94 - HG3 GLN 72 OK 25 98 - 25 - 2289=4, 3.0/9873=3...(9) HB ILE 90 - HG3 GLN 72 OK 15 100 - 15 - 2305/1.8=2, 2273/4.1=1 HB VAL 6 - HG3 GLN 72 lone 10 100 - 10 - 2.1/9868=1, 2.1/9868=1 HB2 GLU 54 - HG3 GLN 72 poor 10 68 - 14 - 2289=2, 7016/3.5=1...(4) HB3 GLN 19 - HG3 GLN 72 lone 9 98 - 9 - 525/3.0=1, 2305/1.8=1 HB3 PRO 100 - HG3 GLN 72 lone 9 100 - 9 - 2305/1.8=1, 2273/4.1=1 HG13 ILE 90 - HG3 GLN 72 poor 9 61 - 14 - 2289=2, 2285/4.1=1 HB3 GLN 27 - HG3 GLN 72 lone 6 97 - 6 - HB2 GLN 27 - HG3 GLN 72 lone 6 95 - 6 - HG2 PRO 100 - HG3 GLN 72 lone 4 77 - 5 - HG3 PRO 100 - HG3 GLN 72 lone 4 77 - 5 - HB2 LYS 31 - HG3 GLN 72 lone 3 98 - 3 - HB3 GLN 89 - HG3 GLN 72 lone 1 61 - 2 - Peak 2315 from cnoeabs.peaks (2.28, 2.63, 34.45 ppm; 2.55 A): 2 out of 15 assignments used, quality = 0.99: HG2 GLN 72 + HG3 GLN 72 OK 96 96 - 100 - 1.8=100 * HB3 GLN 72 + HG3 GLN 72 OK 76 100 - 76 - 3.0=63, 3.0/2313=9...(14) HB3 GLU 75 - HG3 GLN 72 OK 16 100 - 16 - 2299=2, 1.8/2299=2...(4) HB2 GLU 75 - HG3 GLN 72 OK 16 99 - 16 - 2299=2, 1.8/2299=2...(4) HG3 GLU 54 - HG3 GLN 72 lone 7 95 - 7 - 8337/3.5=1 HG3 GLU 101 - HG3 GLN 72 lone 7 100 - 7 - 2870/5.1=1 HG2 GLU 101 - HG3 GLN 72 lone 7 100 - 7 - 2870/5.1=1 HG3 GLU 94 - HG3 GLN 72 lone 7 85 - 8 - 3.0/2314=1, 3.7/9873=1 HG2 GLN 86 - HG3 GLN 72 lone 6 100 - 6 - 2308=1 HB2 GLN 86 - HG3 GLN 72 lone 4 98 - 4 - HB2 GLN 19 - HG3 GLN 72 lone 4 96 - 4 - HG2 GLN 96 - HG3 GLN 72 lone 3 98 - 3 - HG2 GLN 49 - HG3 GLN 72 lone 3 92 - 3 - HB3 GLN 49 - HG3 GLN 72 lone 3 81 - 3 - HG2 GLN 89 - HG3 GLN 72 lone 1 73 - 1 - Peak 2316 from cnoeabs.peaks (2.29, 2.63, 34.45 ppm; 2.55 A): 2 out of 14 assignments used, quality = 1.00: * HG2 GLN 72 + HG3 GLN 72 OK 100 100 - 100 - 1.8=100 HB3 GLN 72 + HG3 GLN 72 OK 73 96 - 76 - 3.0=63, 3.0/2313=9...(14) HB3 GLU 75 - HG3 GLN 72 OK 14 88 - 16 - 2299=2, 1.8/2299=2...(4) HB2 GLU 75 - HG3 GLN 72 OK 13 87 - 16 - 2299=2, 1.8/2299=2...(4) HG3 GLU 101 - HG3 GLN 72 lone 7 99 - 7 - 2870/5.1=1 HG2 GLU 101 - HG3 GLN 72 lone 7 98 - 7 - 2870/5.1=1 HG2 GLN 86 - HG3 GLN 72 lone 6 99 - 6 - 2308=1 HG3 GLU 54 - HG3 GLN 72 lone 5 71 - 7 - 8337/3.5=1 HG2 GLN 49 - HG3 GLN 72 lone 3 100 - 3 - HB2 GLN 86 - HG3 GLN 72 lone 3 79 - 4 - HB2 GLN 19 - HG3 GLN 72 lone 3 73 - 4 - HG2 GLN 96 - HG3 GLN 72 lone 3 79 - 3 - HB2 ASP 26 - HG3 GLN 72 lone 1 82 - 1 - HB3 ASP 26 - HG3 GLN 72 lone 1 73 - 1 - Peak 2317 from cnoeabs.peaks (2.63, 2.63, 34.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 72 + HG3 GLN 72 OK 100 100 - 100 Peak 2318 from cnoeabs.peaks (6.96, 2.63, 34.45 ppm; 3.95 A): 1 out of 10 assignments used, quality = 1.00: * HE21 GLN 72 + HG3 GLN 72 OK 100 100 - 100 - 3.5=100 HZ PHE 99 - HG3 GLN 72 OK 22 85 - 26 - 2.2/2319=4, 2309/1.8=4...(12) H ALA 57 - HG3 GLN 72 OK 15 91 - 17 - 3.0/2313=4, 2309/1.8=2...(6) H ILE 61 - HG3 GLN 72 OK 14 96 - 14 - 4.0/8373=2, 9628/4.1=2...(5) HZ3 TRP 48 - HG3 GLN 72 OK 12 94 - 13 - 5621/3.5=2, 2309/1.8=2...(5) HE22 GLN 19 - HG3 GLN 72 lone 8 91 - 9 - 2309/1.8=1, 2277/4.1=1 H LEU 17 - HG3 GLN 72 lone 6 68 - 9 - 4.6/2320=2, 4.8/9868=2 QE PHE 41 - HG3 GLN 72 lone 5 99 - 5 - HD22 ASN 108 - HG3 GLN 72 lone 3 100 - 3 - HD2 HIS 7 - HG3 GLN 72 lone 3 100 - 3 - Peak 2319 from cnoeabs.peaks (7.06, 2.63, 34.45 ppm; 3.39 A): 1 out of 8 assignments used, quality = 0.95: * HE22 GLN 72 + HG3 GLN 72 OK 95 100 - 95 - 3.5=90, 7018/1.8=14...(12) QD PHE 10 - HG3 GLN 72 OK 25 94 - 27 - 4.5/9889=4, 2310/1.8=3...(13) QE PHE 99 - HG3 GLN 72 OK 21 98 - 21 - 2310/1.8=3, 2.2/2318=3...(11) HD21 ASN 68 - HG3 GLN 72 OK 17 100 - 17 - 9784/3.5=4, 9771=2...(5) QE PHE 40 - HG3 GLN 72 OK 15 100 - 15 - 2310/1.8=2, 2.2/5556=1...(4) HE21 GLN 81 - HG3 GLN 72 OK 12 68 - 18 - 3.5/10599=3, 3.5/10603=2...(8) HZ PHE 40 - HG3 GLN 72 OK 11 79 - 13 - 2310/1.8=2, ~2310=1, 10765/3.0=1 HH2 TRP 48 - HG3 GLN 72 lone 9 96 - 9 - 5629/3.5=2, 2.4/2318=2 Peak 2320 from cnoeabs.peaks (8.38, 2.63, 34.45 ppm; 4.15 A): 5 out of 7 assignments used, quality = 0.87: * H ALA 73 + HG3 GLN 72 OK 72 100 - 72 - 7031=23, 3.6/2313=21...(14) H VAL 103 + HG3 GLN 72 OK 29 100 - 29 - 4.7/2312=6, 2311/1.8=5...(8) H ASP 18 + HG3 GLN 72 OK 15 92 - 16 - 2311/1.8=3, 2279/4.1=2...(7) H ASP 53 + HG3 GLN 72 OK 13 100 - 13 - 2311/1.8=2, 7003/5.1=2...(5) H GLU 110 + HG3 GLN 72 OK 12 85 - 14 - 7031=3, 7003/5.1=2...(6) H ILE 77 - HG3 GLN 72 poor 8 70 - 12 - 2279/4.1=3, 2311/1.8=2...(5) H TRP 48 - HG3 GLN 72 lone 5 71 - 7 - Peak 2321 from cnoeabs.peaks (8.38, 3.81, 55.20 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: * H ALA 73 + HA ALA 73 OK 100 100 - 100 - 3.0=100 H ILE 77 - HA ALA 73 OK 32 70 - 47 - 4.2/9903=11, 4.6/2325=10...(11) H ASP 53 - HA ALA 73 OK 19 100 - 19 - 2328/2.1=4, 6674/3.6=3...(5) H VAL 103 - HA ALA 73 OK 13 100 - 13 - 2328/2.1=3, 4.3/10711=2...(4) H GLU 110 - HA ALA 73 OK 13 85 - 15 - 7034=3, 2328/2.1=3...(5) H TRP 48 - HA ALA 73 OK 10 71 - 14 - ~9314=4, 2328/2.1=3...(4) H ASP 18 - HA ALA 73 lone 9 92 - 10 - 4.6/2326=2, 2328/2.1=2...(5) Peak 2322 from cnoeabs.peaks (3.81, 3.81, 55.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 73 + HA ALA 73 OK 100 100 - 100 Peak 2323 from cnoeabs.peaks (1.52, 3.81, 55.20 ppm; 2.96 A): 2 out of 9 assignments used, quality = 1.00: * QB ALA 73 + HA ALA 73 OK 100 100 - 100 - 2.1=100 HG LEU 12 + HA ALA 73 OK 47 100 - 47 - 2.1/8490=13, ~8494=6...(16) HG LEU 109 - HA ALA 73 OK 24 99 - 24 - 2.1/10495=3, 2.1/8489=2...(10) HB3 LYS 84 - HA ALA 73 OK 22 100 - 23 - 3228=3, 1.8/8489=2...(9) HB3 LEU 109 - HA ALA 73 OK 18 77 - 23 - 3.1/10495=3, 3.1/8489=2...(6) HB3 LEU 83 - HA ALA 73 OK 13 73 - 17 - 3.1/8490=4, ~8494=2...(7) HD3 LYS 88 - HA ALA 73 lone 5 100 - 5 - HD2 LYS 88 - HA ALA 73 lone 5 100 - 5 - HB3 LYS 58 - HA ALA 73 lone 2 81 - 2 - Peak 2324 from cnoeabs.peaks (8.47, 3.81, 55.20 ppm; 4.69 A): 1 out of 8 assignments used, quality = 1.00: * H THR 74 + HA ALA 73 OK 100 100 - 100 - 3.6=100 H ASP 82 - HA ALA 73 OK 22 98 - 23 - 7036/3.0=6, 10392=5...(6) H ASN 78 - HA ALA 73 OK 19 91 - 21 - 4.7/2321=5, 7036/3.0=5...(5) H ALA 22 - HA ALA 73 OK 17 95 - 18 - 4.3/9903=5, 4.3/8871=3...(5) H LEU 55 - HA ALA 73 poor 10 75 - 13 - 7036/3.0=2, 2331/2.1=2 H HIS 7 - HA ALA 73 lone 10 100 - 9 - 7036/3.0=2, 2331/2.1=2 H SER 9 - HA ALA 73 lone 4 73 - 5 - 2331/2.1=1, 7036/3.0=1 H ASP 46 - HA ALA 73 lone 1 59 - 2 - Peak 2325 from cnoeabs.peaks (7.94, 3.81, 55.20 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.73: * H VAL 76 + HA ALA 73 OK 73 100 - 73 - 7069=21, 3.9/9903=21...(16) HE21 GLN 96 - HA ALA 73 poor 9 85 - 10 - 2406/9903=2, 2400/2399=1 H GLN 96 - HA ALA 73 lone 7 84 - 8 - 2406/9903=1, 2400/2399=1...(4) HD22 ASN 85 - HA ALA 73 lone 3 73 - 4 - 5.6/7463=2 Peak 2326 from cnoeabs.peaks (1.85, 3.81, 55.20 ppm; 3.75 A): 5 out of 12 assignments used, quality = 0.93: * HB VAL 76 + HA ALA 73 OK 74 100 - 74 - 2.1/9903=20, 2399=20...(18) HB3 LEU 12 + HA ALA 73 OK 54 95 - 57 - 3.1/8490=16, 3.0/2323=7...(18) HB2 LEU 17 + HA ALA 73 OK 20 98 - 21 - 3.1/10711=2, 3.1/8489=2...(9) HB3 GLN 86 + HA ALA 73 OK 16 97 - 17 - 4.0/10020=2, 4.6/10051=2...(7) HB3 GLU 110 + HA ALA 73 OK 11 95 - 12 - 3.6/2321=2, 10669/2.1=1...(4) HB VAL 29 - HA ALA 73 poor 8 73 - 11 - 2.1/10495=2, ~10494=2...(5) HB VAL 103 - HA ALA 73 lone 7 87 - 9 - 2900/3.0=2, 4.0/2321=2 HB3 GLN 96 - HA ALA 73 lone 6 82 - 8 - 4.6/2325=1, 4.0/2325=1 HB2 GLN 89 - HA ALA 73 lone 3 98 - 3 - HB ILE 67 - HA ALA 73 lone 3 70 - 5 - HB3 GLU 56 - HA ALA 73 lone 3 98 - 3 - HB3 ARG 44 - HA ALA 73 lone 1 59 - 1 - Peak 2327 from cnoeabs.peaks (3.95, 1.52, 17.64 ppm; 3.21 A): 2 out of 3 assignments used, quality = 0.69: * HA LEU 70 + QB ALA 73 OK 65 100 - 65 - 2203=32, 4.0/8496=16...(12) HB THR 33 + QB ALA 73 OK 11 100 - 11 - 7023/2.9=3, 2231/8496=2 HA3 GLY 30 - QB ALA 73 poor 8 79 - 10 - 7023/2.9=2, 2.9/9898=2...(4) Peak 2328 from cnoeabs.peaks (8.38, 1.52, 17.64 ppm; 2.87 A): 1 out of 7 assignments used, quality = 0.96: * H ALA 73 + QB ALA 73 OK 96 100 - 96 - 2.9=94, 7036/3.6=7...(12) H ILE 77 - QB ALA 73 OK 19 70 - 27 - 4.2/9904=5, 2321/2.1=4...(9) H ASP 53 - QB ALA 73 OK 17 100 - 17 - 4.7/8495=3, 2321/2.1=2...(6) H TRP 48 - QB ALA 73 OK 14 71 - 20 - 5.6/8478=6, 3.0/9314=5...(6) H VAL 103 - QB ALA 73 OK 14 100 - 14 - 4.7/9896=2, 3.5/10494=2...(6) H GLU 110 - QB ALA 73 OK 11 85 - 13 - 7035=2, 2321/2.1=1, 7043/3.6=1 H ASP 18 - QB ALA 73 lone 7 92 - 7 - 2321/2.1=1 Peak 2329 from cnoeabs.peaks (3.81, 1.52, 17.64 ppm; 2.89 A): 1 out of 9 assignments used, quality = 1.00: * HA ALA 73 + QB ALA 73 OK 100 100 - 100 - 2.1=100 HA LYS 84 - QB ALA 73 OK 19 100 - 20 - 3208=2, 7034/2.9=2...(6) HA LYS 98 - QB ALA 73 OK 11 100 - 11 - 3.7/8495=2, 3.7/9904=2 HB2 PHE 79 - QB ALA 73 lone 8 90 - 9 - 7044/3.6=1, 2501/4.4=1 HB2 SER 105 - QB ALA 73 lone 3 100 - 3 - HB3 SER 105 - QB ALA 73 lone 3 100 - 3 - HB3 TRP 16 - QB ALA 73 lone 2 71 - 3 - HA3 GLY 32 - QB ALA 73 lone 1 88 - 1 - HB3 SER 107 - QB ALA 73 lone 1 63 - 1 - Peak 2330 from cnoeabs.peaks (1.52, 1.52, 17.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 73 + QB ALA 73 OK 100 100 - 100 Peak 2331 from cnoeabs.peaks (8.47, 1.52, 17.64 ppm; 3.38 A): 3 out of 8 assignments used, quality = 0.94: * H THR 74 + QB ALA 73 OK 92 100 - 92 - 3.6=85, 7036/2.9=12...(12) H ASP 82 + QB ALA 73 OK 13 98 - 14 - 7036/2.9=4, 3.6/11173=3 H ASN 78 + QB ALA 73 OK 13 91 - 15 - 7036/2.9=3, 2324/2.1=2...(5) H ALA 22 - QB ALA 73 lone 8 95 - 8 - 4.3/9904=2, 2324/2.1=2 H HIS 7 - QB ALA 73 lone 7 100 - 7 - 7036/2.9=2 H LEU 55 - QB ALA 73 lone 6 75 - 9 - 7036/2.9=2 H SER 9 - QB ALA 73 lone 4 73 - 6 - 4.6/9897=1 H ASP 46 - QB ALA 73 lone 1 59 - 1 - Peak 2332 from cnoeabs.peaks (8.47, 3.54, 66.69 ppm; 3.37 A): 1 out of 16 assignments used, quality = 1.00: * H THR 74 + HA THR 74 OK 100 100 - 100 - 3.0=100 H THR 74 - HA VAL 76 OK 37 84 - 44 - 7046=9, 7048/3.2=5...(18) H ASN 78 - HA THR 74 OK 26 91 - 29 - 3.9/9907=8, 2340/3.0=3...(10) H ASN 78 - HA VAL 76 OK 21 71 - 30 - 3.9/9907=8, 7107/3.6=7...(8) H ASP 82 - HA THR 74 OK 13 98 - 13 - 10361/3.6=4, 2340/3.0=2...(5) H ALA 22 - HA VAL 76 poor 8 75 - 11 - 4.3/2393=2, 7100/3.6=2...(4) H ASP 82 - HA VAL 76 lone 8 79 - 10 - 2357/4.8=2, 4.6/7057=1 H ALA 22 - HA THR 74 lone 7 95 - 7 - 2340/3.0=1 H LEU 55 - HA THR 74 lone 7 75 - 9 - 10522/3.6=1 H LEU 55 - HA VAL 76 poor 7 56 - 12 - 7107/3.6=2, 2357/4.8=2, 7106=1 H HIS 7 - HA THR 74 lone 4 100 - 4 - H SER 9 - HA THR 74 lone 3 73 - 4 - H HIS 7 - HA VAL 76 lone 2 84 - 3 - H SER 9 - HA VAL 76 lone 2 55 - 3 - H ASP 46 - HA THR 74 lone 1 59 - 2 - H ASP 46 - HA VAL 76 lone 0 43 - 1 - Peak 2333 from cnoeabs.peaks (3.54, 3.54, 66.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA THR 74 + HA THR 74 OK 100 100 - 100 HA VAL 76 + HA VAL 76 OK 66 66 - 100 Peak 2334 from cnoeabs.peaks (4.23, 3.54, 66.69 ppm; 3.68 A): 1 out of 22 assignments used, quality = 1.00: * HB THR 74 + HA THR 74 OK 100 100 - 100 - 3.0=100 HB THR 74 - HA VAL 76 OK 43 84 - 52 - 2341=10, 2343/3.2=6...(25) HA VAL 102 - HA VAL 76 OK 20 77 - 26 - ~8505=6, ~10211=5...(8) HA VAL 102 - HA THR 74 OK 11 96 - 11 - 7047/3.0=3, 10494/4.4=2 HA VAL 29 - HA THR 74 OK 11 99 - 11 - 7047/3.0=2, 10494/4.4=2 HA ILE 28 - HA THR 74 poor 10 85 - 12 - 748/3.2=1, 7047/3.0=1 HA LEU 109 - HA THR 74 poor 9 71 - 12 - 7047/3.0=2, 3.0/2338=1 HA ALA 47 - HA THR 74 lone 9 100 - 9 - 7047/3.0=2, 3.6/9294=2 HA ILE 28 - HA VAL 76 poor 7 66 - 11 - 748/3.2=2, ~8141=2, ~756=1 HA VAL 29 - HA VAL 76 lone 6 82 - 8 - ~6371=1 HA ALA 47 - HA VAL 76 lone 6 84 - 8 - ~9293=3 HA LEU 109 - HA VAL 76 poor 5 53 - 10 - 3002/3.6=2, 3.0/7135=1...(4) HA SER 38 - HA THR 74 lone 5 98 - 5 - HA ALA 24 - HA THR 74 lone 4 84 - 5 - HA HIS 59 - HA THR 74 lone 3 94 - 3 - HA ALA 24 - HA VAL 76 lone 2 64 - 4 - ~8505=1 HA SER 38 - HA VAL 76 lone 2 79 - 3 - HB THR 5 - HA THR 74 lone 2 61 - 3 - HA3 GLY 106 - HA THR 74 lone 1 100 - 1 - HA HIS 59 - HA VAL 76 lone 1 74 - 2 - HB THR 5 - HA VAL 76 lone 1 45 - 2 - HA3 GLY 106 - HA VAL 76 lone 1 83 - 1 - Peak 2335 from cnoeabs.peaks (0.96, 3.54, 66.69 ppm; 2.83 A): 3 out of 16 assignments used, quality = 0.94: * QG2 THR 74 + HA THR 74 OK 77 100 - 77 - 3.2=68, 7048/3.0=7...(8) QG1 VAL 76 + HA VAL 76 OK 59 71 - 83 - 3.2=69, 2.1/2407=11...(12) QG1 VAL 76 + HA THR 74 OK 34 91 - 37 - 2346=6, 2.1/2407=5...(15) QG2 THR 74 - HA VAL 76 OK 28 84 - 34 - 2346=5, 2.1/2341=4...(14) QG1 VAL 14 - HA VAL 76 OK 22 78 - 29 - ~10854=4, ~8091=3...(14) HG3 LYS 52 - HA VAL 76 OK 12 70 - 17 - 2404/3.0=2, 2410/3.2=1...(5) HG13 ILE 28 - HA THR 74 OK 11 99 - 11 - 2343/3.0=2, ~8500=1 QG1 VAL 14 - HA THR 74 lone 9 97 - 9 - 7048/3.0=1 HG3 LYS 52 - HA THR 74 lone 9 90 - 10 - 9906/4.4=2, 7048/3.0=1 HG13 ILE 28 - HA VAL 76 poor 8 82 - 10 - ~8500=1, 2404/3.0=1 QG1 VAL 25 - HA VAL 76 lone 6 79 - 8 - 8947/3.2=1 HB2 LEU 15 - HA VAL 76 lone 6 83 - 7 - HB2 LEU 15 - HA THR 74 lone 5 100 - 5 - QG2 THR 37 - HA THR 74 lone 5 68 - 7 - ~2339=2, ~7040=1 QG1 VAL 25 - HA THR 74 lone 4 98 - 4 - QG2 THR 37 - HA VAL 76 lone 1 50 - 2 - Peak 2336 from cnoeabs.peaks (7.53, 3.54, 66.69 ppm; 3.96 A): 1 out of 16 assignments used, quality = 1.00: * H GLU 75 + HA THR 74 OK 100 100 - 100 - 3.6=100 H GLU 75 - HA VAL 76 OK 40 84 - 48 - 7072/3.0=12, 11257/3.2=8...(12) HD21 ASN 78 - HA THR 74 OK 36 75 - 49 - 8515/3.2=11, ~8473=9...(15) H LEU 83 - HA THR 74 OK 27 99 - 27 - 7049/3.0=6, 2344/3.0=5...(9) H LEU 83 - HA VAL 76 OK 23 82 - 28 - 7072/3.0=5, 11257/3.2=4...(10) HD21 ASN 78 - HA VAL 76 OK 14 56 - 25 - 9986/4.8=8, 8515/3.2=3...(8) H ALA 95 - HA VAL 76 OK 12 84 - 14 - 7198/3.0=5, 11257/3.2=2...(7) HZ2 TRP 42 - HA VAL 76 OK 11 67 - 17 - 11257/3.2=3, 5.0/10713=3...(6) H GLN 86 - HA VAL 76 poor 7 63 - 12 - 7072/3.0=2, 7499/3.0=2 HZ2 TRP 42 - HA THR 74 lone 7 87 - 8 - 11062/9907=3, 5.0/10713=1 H GLN 49 - HA THR 74 lone 6 63 - 9 - 4.6/8604=2, 4.6/9294=1...(5) H ALA 95 - HA THR 74 lone 5 100 - 5 - 7049/3.0=1 H GLN 86 - HA THR 74 lone 5 82 - 6 - 7049/3.0=1 HD22 ASN 87 - HA THR 74 lone 3 96 - 3 - HD22 ASN 87 - HA VAL 76 lone 2 76 - 2 - H GLN 49 - HA VAL 76 lone 2 47 - 4 - Peak 2337 from cnoeabs.peaks (8.35, 3.54, 66.69 ppm; 3.69 A): 3 out of 12 assignments used, quality = 0.95: H ILE 77 + HA VAL 76 OK 84 84 - 100 - 3.6=100 * H ILE 77 + HA THR 74 OK 51 100 - 51 - 4.0/9907=10, 7086=8...(18) H ALA 73 + HA THR 74 OK 37 70 - 53 - 2.9/9892=10, 7036/3.0=10...(15) H ALA 73 - HA VAL 76 OK 31 52 - 61 - ~2325=8, 2405/3.0=7...(19) H GLU 110 - HA THR 74 OK 13 99 - 13 - 7043/3.0=2, 8486/3.0=2 H GLU 110 - HA VAL 76 OK 12 82 - 14 - 2405/3.0=2, 2411/3.2=2...(4) H VAL 103 - HA VAL 76 OK 10 63 - 16 - 2411/3.2=3, 2405/3.0=3...(6) H VAL 103 - HA THR 74 lone 8 82 - 9 - 8486/3.0=2, 7043/3.0=2 H ASP 53 - HA THR 74 poor 7 61 - 12 - 6674/3.0=3, 8486/3.0=2 H GLN 89 - HA VAL 76 lone 7 68 - 9 - 2405/3.0=2, 7082/3.0=1 H ASP 53 - HA VAL 76 lone 4 45 - 10 - 2405/3.0=1, 4.7/9950=1...(5) H GLN 89 - HA THR 74 lone 3 88 - 3 - Peak 2338 from cnoeabs.peaks (1.46, 3.54, 66.69 ppm; 3.58 A): 8 out of 28 assignments used, quality = 0.87: HB ILE 77 + HA VAL 76 OK 48 84 - 57 - 2.1/9907=14, 2430/3.6=11...(18) * HB ILE 77 + HA THR 74 OK 47 100 - 47 - 2.1/9907=14, 3.2/8497=6...(16) HG2 PRO 43 + HA THR 74 OK 15 93 - 16 - 2.3/8497=3, 2.3/1208=2...(6) HG2 PRO 43 + HA VAL 76 OK 14 73 - 19 - 2.3/8497=3, 7095/3.6=2...(9) HB2 LEU 109 + HA THR 74 OK 11 96 - 12 - 3007/4.4=1, 1.8/8498=1 QB ALA 57 + HA THR 74 OK 11 92 - 12 - 9533/3.0=3, ~7042=2...(4) HG LEU 70 + HA THR 74 OK 10 70 - 15 - 2.1/8463=4, 2.9/2213=2...(6) QB ALA 57 + HA VAL 76 OK 10 72 - 14 - 2.9/6734=2, ~7068=2...(4) HB2 LEU 109 - HA VAL 76 poor 9 76 - 12 - 3010/3.6=3 HB3 LEU 51 - HA VAL 76 poor 8 68 - 12 - 7095/3.6=2, 3.1/9950=1 HB2 LEU 36 - HA VAL 76 lone 7 84 - 8 - 7095/3.6=1 HB3 LEU 51 - HA THR 74 lone 7 88 - 8 - 3.1/9405=1 QB ALA 47 - HA THR 74 lone 7 70 - 9 - 3.6/9294=2, 8304/8497=1 QB ALA 47 - HA VAL 76 poor 6 52 - 11 - 9293/3.2=4, 7095/3.6=2 HB2 LEU 36 - HA THR 74 lone 5 100 - 5 - HG3 LYS 58 - HA THR 74 lone 4 100 - 4 - HG3 LYS 58 - HA VAL 76 lone 4 83 - 5 - 7095/3.6=1 QB ALA 45 - HA THR 74 lone 4 100 - 4 - 8295/3.0=1 HD3 LYS 13 - HA VAL 76 lone 3 75 - 4 - HD2 LYS 13 - HA VAL 76 lone 3 75 - 4 - HG13 ILE 11 - HA THR 74 lone 3 59 - 4 - QB ALA 45 - HA VAL 76 lone 2 83 - 3 - HG13 ILE 11 - HA VAL 76 lone 2 43 - 5 - HD2 LYS 13 - HA THR 74 lone 2 95 - 2 - HD3 LYS 13 - HA THR 74 lone 2 95 - 2 - HG LEU 70 - HA VAL 76 lone 2 52 - 3 - HG2 LYS 31 - HA THR 74 lone 1 61 - 2 - HG2 LYS 31 - HA VAL 76 lone 0 45 - 1 - Peak 2339 from cnoeabs.peaks (4.59, 4.23, 68.56 ppm; 3.48 A): 2 out of 5 assignments used, quality = 0.52: * HA ASN 71 + HB THR 74 OK 45 100 - 45 - 2254=19, 9854/2.1=13...(8) HB THR 37 + HB THR 74 OK 13 100 - 13 - 9182=2, 7040/4.0=2...(5) HA THR 8 - HB THR 74 lone 4 100 - 4 - 7040/4.0=1 HA ILE 11 - HB THR 74 lone 4 85 - 5 - HA PHE 41 - HB THR 74 lone 2 93 - 3 - Peak 2340 from cnoeabs.peaks (8.47, 4.23, 68.56 ppm; 3.45 A): 3 out of 8 assignments used, quality = 0.84: * H THR 74 + HB THR 74 OK 79 100 - 79 - 4.0=62, 7048/2.1=13...(12) H ASN 78 + HB THR 74 OK 16 91 - 18 - 2345/2.1=4, 4.7/8486=3...(6) H ASP 82 + HB THR 74 OK 12 98 - 13 - 10361/4.4=3, 4.6/2344=2...(4) H ALA 22 - HB THR 74 lone 5 95 - 5 - 2345/2.1=1 H LEU 55 - HB THR 74 lone 4 75 - 6 - 2345/2.1=1 H HIS 7 - HB THR 74 lone 4 100 - 3 - H SER 9 - HB THR 74 lone 4 73 - 5 - 3.6/2339=1 H ASP 46 - HB THR 74 lone 1 59 - 2 - Peak 2341 from cnoeabs.peaks (3.54, 4.23, 68.56 ppm; 3.84 A): 2 out of 8 assignments used, quality = 1.00: * HA THR 74 + HB THR 74 OK 100 100 - 100 - 3.0=100 HA VAL 76 + HB THR 74 OK 46 85 - 55 - 2334=8, 3.2/2343=6...(25) HD2 PRO 43 - HB THR 74 OK 16 96 - 17 - 2.3/8499=2, 7046/4.0=2...(6) HA TRP 48 - HB THR 74 OK 14 65 - 22 - 6.4/11068=8, 4.6/11069=5...(7) HA GLU 56 - HB THR 74 lone 9 100 - 9 - 4.0/9929=2, 7046/4.0=1 HA PRO 43 - HB THR 74 lone 7 77 - 10 - 3.8/8499=2, ~8497=2...(4) HA ILE 67 - HB THR 74 lone 6 94 - 6 - HB3 TRP 60 - HB THR 74 lone 3 75 - 3 - Peak 2342 from cnoeabs.peaks (4.23, 4.23, 68.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 74 + HB THR 74 OK 100 100 - 100 Peak 2343 from cnoeabs.peaks (0.96, 4.23, 68.56 ppm; 2.90 A): 1 out of 8 assignments used, quality = 1.00: * QG2 THR 74 + HB THR 74 OK 100 100 - 100 - 2.1=100 QG1 VAL 76 - HB THR 74 OK 31 91 - 35 - 2347=6, 3.2/2341=3...(14) HG13 ILE 28 - HB THR 74 OK 15 99 - 15 - ~8500=2, 776=2...(5) HG3 LYS 52 - HB THR 74 lone 8 90 - 9 - 7048/4.0=1 QG1 VAL 14 - HB THR 74 lone 7 97 - 7 - QG2 THR 37 - HB THR 74 poor 7 68 - 10 - 2.1/2339=4 QG1 VAL 25 - HB THR 74 lone 4 98 - 4 - HB2 LEU 15 - HB THR 74 lone 4 100 - 4 - Peak 2344 from cnoeabs.peaks (7.53, 4.23, 68.56 ppm; 3.54 A): 3 out of 8 assignments used, quality = 0.84: * H GLU 75 + HB THR 74 OK 72 100 - 72 - 4.4=51, 2349/2.1=12...(10) HD21 ASN 78 + HB THR 74 OK 31 75 - 41 - 8515/2.1=12, ~8473=10...(10) H LEU 83 + HB THR 74 OK 20 99 - 20 - 7058=7, 7049/4.0=4...(5) H GLN 49 - HB THR 74 lone 4 63 - 7 - 3.6/2341=2, 4.6/6581=1 HD22 ASN 87 - HB THR 74 lone 4 96 - 4 - 10487/2339=2 H GLN 86 - HB THR 74 lone 4 82 - 4 - H ALA 95 - HB THR 74 lone 4 100 - 4 - HZ2 TRP 42 - HB THR 74 lone 2 87 - 3 - Peak 2345 from cnoeabs.peaks (8.47, 0.96, 21.66 ppm; 3.29 A): 6 out of 24 assignments used, quality = 0.94: * H THR 74 + QG2 THR 74 OK 76 100 - 76 - 4.0=57, 7047/2.1=19...(10) H THR 74 + QG1 VAL 76 OK 37 90 - 41 - 7048=7, 3.6/9905=5...(15) H ASN 78 + QG2 THR 74 OK 30 91 - 33 - 3.9/9909=5, 5.6/8473=4...(11) H ASN 78 + QG1 VAL 76 OK 21 77 - 27 - 3.9/9909=6, 7100/4.2=5...(9) H ALA 22 + QG1 VAL 76 OK 14 82 - 18 - 4.3/8500=6, 4.3/8866=3...(5) H ASP 82 + QG2 THR 74 OK 13 98 - 14 - 10361/4.2=3, 2340/2.1=3...(4) H ALA 22 - QG2 THR 74 lone 9 95 - 9 - 4.3/8500=2, 2340/2.1=1 H LEU 55 - QG2 THR 74 poor 8 75 - 11 - 3.6/8339=3, 2340/2.1=1 H ALA 22 - QG1 VAL 14 poor 8 47 - 17 - 2.9/8127=4, 11193/4.2=4...(5) H ASP 82 - QG1 VAL 76 lone 8 85 - 9 - 4.6/7059=1 H THR 74 - QG1 VAL 14 poor 7 54 - 13 - 7048=2, 3.6/9905=2...(4) H LEU 55 - QG1 VAL 76 poor 7 62 - 11 - 7100/4.2=2, 7106/3.2=1 H ASN 78 - QG1 VAL 14 poor 6 44 - 14 - 3.6/9983=3, 8815/2.1=2...(4) H HIS 7 - QG2 THR 74 lone 4 100 - 4 - H SER 9 - QG2 THR 74 lone 4 73 - 5 - H LEU 55 - QG1 VAL 14 lone 3 34 - 9 - 8815/2.1=1, 6708/4.0=1 H HIS 7 - QG1 VAL 76 lone 2 90 - 3 - H SER 9 - QG1 VAL 76 lone 2 60 - 4 - H ASP 82 - QG1 VAL 14 lone 2 50 - 4 - H SER 9 - QG1 VAL 14 lone 1 33 - 3 - H ASP 46 - QG2 THR 74 lone 1 59 - 2 - H ASP 46 - QG1 VAL 14 lone 1 25 - 3 - ~8813=2 H HIS 7 - QG1 VAL 14 lone 1 54 - 1 - H ASP 46 - QG1 VAL 76 lone 0 48 - 1 - Peak 2346 from cnoeabs.peaks (3.54, 0.96, 21.66 ppm; 2.73 A): 5 out of 24 assignments used, quality = 0.94: * HA THR 74 + QG2 THR 74 OK 71 100 - 71 - 3.2=61, 3.0/7048=6...(8) HA VAL 76 + QG1 VAL 76 OK 56 72 - 78 - 3.2=62, 2393/2.1=11...(12) HA THR 74 + QG1 VAL 76 OK 31 90 - 34 - 2335=5, 2393/2.1=5...(11) HA VAL 76 + QG2 THR 74 OK 26 85 - 31 - 2335=4, 2341/2.1=4...(11) HA VAL 76 + QG1 VAL 14 OK 11 40 - 28 - 2335=3, ~10854=3...(14) HD2 PRO 43 - QG1 VAL 76 poor 9 83 - 11 - 2407/2.1=1, 2401/2.1=1 HA GLU 56 - QG1 VAL 76 lone 9 90 - 10 - 1706/2.1=2, 4.0/9515=1 HD2 PRO 43 - QG2 THR 74 lone 8 96 - 8 - 2341/2.1=1 HA TRP 48 - QG2 THR 74 lone 6 65 - 10 - 4.6/8482=2, 6.4/9919=2...(4) HA PRO 43 - QG1 VAL 76 lone 5 64 - 8 - 2407/2.1=1, 2.3/9956=1 HA THR 74 - QG1 VAL 14 lone 5 54 - 9 - 2335=1, 3.0/7048=1 HA GLU 56 - QG2 THR 74 lone 5 100 - 5 - HA PRO 43 - QG2 THR 74 lone 3 77 - 4 - HA ILE 67 - QG2 THR 74 lone 3 94 - 3 - HA ILE 67 - QG1 VAL 76 lone 3 81 - 4 - HA TRP 48 - QG1 VAL 76 lone 3 53 - 5 - 6.4/9919=1 HA GLU 56 - QG1 VAL 14 lone 2 54 - 4 - HA ILE 67 - QG1 VAL 14 lone 2 46 - 4 - HB3 TRP 60 - QG2 THR 74 lone 1 75 - 2 - HB3 TRP 60 - QG1 VAL 76 lone 1 62 - 2 - HA TRP 48 - QG1 VAL 14 lone 1 29 - 3 - HD2 PRO 43 - QG1 VAL 14 lone 0 48 - 1 - HA PRO 43 - QG1 VAL 14 lone 0 35 - 1 - HB3 TRP 60 - QG1 VAL 14 lone 0 34 - 0 - Peak 2347 from cnoeabs.peaks (4.23, 0.96, 21.66 ppm; 2.68 A): 1 out of 33 assignments used, quality = 1.00: * HB THR 74 + QG2 THR 74 OK 100 100 - 100 - 2.1=100 HB THR 74 - QG1 VAL 76 OK 27 90 - 31 - 2343=7, 2341/3.2=3...(13) HA VAL 102 - QG1 VAL 76 OK 17 84 - 20 - ~8505=4, 3.2/10710=3...(8) HA ALA 24 - QG1 VAL 14 OK 10 39 - 26 - 8955/3.2=5, ~8937=4...(12) HA ILE 28 - QG2 THR 74 poor 10 85 - 11 - 4.1/8500=1, 3.0/756=1...(5) HA ILE 28 - QG1 VAL 76 poor 9 72 - 13 - 4.1/8500=2, 3.0/756=2...(7) HA VAL 102 - QG1 VAL 14 poor 7 48 - 15 - 3.2/10710=3, ~8095=2...(6) HA VAL 29 - QG2 THR 74 lone 6 99 - 6 - 3.0/6371=1 HA VAL 102 - QG2 THR 74 lone 6 96 - 6 - HA VAL 29 - QG1 VAL 76 lone 5 88 - 6 - 3.0/6371=1 HA ILE 28 - QG1 VAL 14 poor 5 40 - 13 - 3.0/6362=2, 3.0/756=1, 748=1 HA ALA 47 - QG1 VAL 76 lone 4 90 - 4 - ~9293=2 HB THR 74 - QG1 VAL 14 lone 4 54 - 7 - 2343=2 HA ALA 47 - QG2 THR 74 lone 3 100 - 3 - HA LEU 109 - QG2 THR 74 lone 3 71 - 4 - HA LEU 109 - QG1 VAL 76 lone 3 59 - 5 - HA ALA 24 - QG2 THR 74 lone 3 84 - 3 - HA SER 38 - QG2 THR 74 lone 3 98 - 3 - HA ALA 24 - QG1 VAL 76 lone 2 70 - 3 - HA HIS 59 - QG2 THR 74 lone 1 94 - 1 - HA SER 38 - QG1 VAL 76 lone 1 85 - 1 - HA VAL 29 - QG1 VAL 14 lone 1 52 - 2 - 3.0/6371=1 HA HIS 59 - QG1 VAL 76 lone 1 81 - 1 - HA ALA 47 - QG1 VAL 14 lone 1 54 - 2 - HA3 GLY 106 - QG2 THR 74 lone 1 100 - 1 - HB THR 5 - QG2 THR 74 lone 1 61 - 1 - HB THR 5 - QG1 VAL 76 lone 0 50 - 1 - HA3 GLY 106 - QG1 VAL 76 lone 0 89 - 0 - HA LEU 109 - QG1 VAL 14 lone 0 32 - 1 - HA SER 38 - QG1 VAL 14 lone 0 50 - 0 - HA3 GLY 106 - QG1 VAL 14 lone 0 53 - 0 - HA HIS 59 - QG1 VAL 14 lone 0 46 - 0 - HB THR 5 - QG1 VAL 14 lone 0 26 - 0 - Peak 2348 from cnoeabs.peaks (0.96, 0.96, 21.66 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 THR 74 + QG2 THR 74 OK 100 100 - 100 QG1 VAL 76 + QG1 VAL 76 OK 77 77 - 100 QG1 VAL 14 + QG1 VAL 14 OK 49 49 - 100 Peak 2349 from cnoeabs.peaks (7.53, 0.96, 21.66 ppm; 2.98 A): 5 out of 24 assignments used, quality = 0.86: * H GLU 75 + QG2 THR 74 OK 61 100 - 61 - 4.2=37, 2344/2.1=12...(11) H GLU 75 + QG1 VAL 76 OK 31 90 - 34 - 3.0/9938=6, 11257/2.1=5...(13) HD21 ASN 78 + QG2 THR 74 OK 29 75 - 39 - 1.7/8473=14, 8515=12...(8) H LEU 83 + QG2 THR 74 OK 14 99 - 14 - 2344/2.1=3, 7049/4.0=3...(4) H LEU 83 + QG1 VAL 76 OK 13 88 - 14 - 11257/2.1=3, 7072/3.9=2...(4) HD21 ASN 78 - QG1 VAL 76 poor 9 62 - 15 - 1.7/8473=4, 8515=3...(5) H ALA 95 - QG1 VAL 76 lone 6 90 - 7 - 7198/3.9=2, 11257/2.1=1 HZ2 TRP 42 - QG1 VAL 76 lone 6 73 - 8 - 11257/2.1=2...(3) H GLN 86 - QG1 VAL 76 lone 5 69 - 7 - 7499/2.1=2 H GLU 75 - QG1 VAL 14 lone 4 54 - 8 - 3.0/9938=1, 7059=1 H ALA 95 - QG2 THR 74 lone 4 100 - 4 - H GLN 86 - QG2 THR 74 lone 4 82 - 4 - H GLN 49 - QG2 THR 74 lone 3 63 - 4 - HZ2 TRP 42 - QG2 THR 74 lone 3 87 - 3 - HD22 ASN 87 - QG2 THR 74 lone 2 96 - 2 - HD21 ASN 78 - QG1 VAL 14 lone 2 34 - 6 - 1.7/8473=2, 8515=2 H GLN 49 - QG1 VAL 76 lone 1 52 - 3 - HD22 ASN 87 - QG1 VAL 76 lone 1 83 - 1 - H LEU 83 - QG1 VAL 14 lone 1 52 - 2 - H ALA 95 - QG1 VAL 14 lone 1 53 - 1 - H GLN 86 - QG1 VAL 14 lone 0 38 - 1 - H GLN 49 - QG1 VAL 14 lone 0 28 - 1 - HZ2 TRP 42 - QG1 VAL 14 lone 0 41 - 1 - HD22 ASN 87 - QG1 VAL 14 lone 0 48 - 1 - Peak 2350 from cnoeabs.peaks (7.53, 4.05, 59.39 ppm; 3.37 A): 1 out of 8 assignments used, quality = 1.00: * H GLU 75 + HA GLU 75 OK 100 100 - 100 - 3.0=100 HD21 ASN 78 - HA GLU 75 OK 40 75 - 54 - 3.5/2358=15, 3.5/2359=11...(15) H LEU 83 - HA GLU 75 OK 25 99 - 26 - 7060=6, 7064/3.8=4...(10) H ALA 95 - HA GLU 75 OK 12 100 - 12 - 7198/3.6=3, 4.6/2356=2...(4) H GLN 86 - HA GLU 75 OK 12 82 - 14 - 4.4/2359=2, 7072/3.6=1...(5) H GLN 49 - HA GLU 75 lone 6 63 - 10 - 6.8/10496=1, 2383/3.8=1 HZ2 TRP 42 - HA GLU 75 lone 3 87 - 4 - HD22 ASN 87 - HA GLU 75 lone 2 96 - 2 - Peak 2351 from cnoeabs.peaks (4.05, 4.05, 59.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HA GLU 75 OK 100 100 - 100 Peak 2352 from cnoeabs.peaks (2.27, 4.05, 59.39 ppm; 2.95 A): 2 out of 16 assignments used, quality = 1.00: * HB2 GLU 75 + HA GLU 75 OK 98 100 - 98 - 3.0=97, 3.0/2355=16...(19) HB3 GLU 75 + HA GLU 75 OK 98 100 - 98 - 3.0=97, 3.0/2355=16...(19) HG3 GLU 54 - HA GLU 75 OK 27 99 - 28 - 1647=6, 1.8/2354=5...(10) HB3 GLN 72 - HA GLU 75 OK 24 99 - 25 - ~2280=3, 2370=3, ~7053=2...(9) HB3 GLN 49 - HA GLU 75 OK 12 92 - 13 - 9372/3.8=2, 4.5/10496=2...(4) HG2 GLN 49 - HA GLU 75 OK 11 81 - 14 - 3.5/10496=2, 1375/3.0=2 HB2 GLN 86 - HA GLU 75 OK 11 100 - 11 - 2362=1 HG2 GLU 101 - HA GLU 75 OK 11 98 - 11 - 10950/3.8=5, 3.0/2354=1 HG3 GLU 101 - HA GLU 75 OK 11 98 - 11 - 10950/3.8=5, 3.0/2354=1 HG2 GLN 72 - HA GLU 75 poor 10 87 - 11 - 3.0/2370=2 HG2 GLN 96 - HA GLU 75 lone 10 100 - 10 - 3.5/10498=2, 4.8/2356=1 HG2 GLN 86 - HA GLU 75 lone 9 96 - 9 - 3.5/10496=1 HG3 GLU 94 - HA GLU 75 lone 8 95 - 8 - 2622/3.0=1, ~2615=1 HB2 GLN 19 - HA GLU 75 lone 5 99 - 5 - HG2 GLN 89 - HA GLU 75 lone 4 87 - 4 - HG3 GLN 89 - HA GLU 75 lone 3 70 - 4 - Peak 2353 from cnoeabs.peaks (2.27, 4.05, 59.39 ppm; 2.95 A): 2 out of 16 assignments used, quality = 1.00: * HB3 GLU 75 + HA GLU 75 OK 98 100 - 98 - 3.0=97, 3.0/2355=16...(18) HB2 GLU 75 + HA GLU 75 OK 98 100 - 98 - 3.0=97, 3.0/2355=16...(19) HG3 GLU 54 - HA GLU 75 OK 27 99 - 27 - 1647=6, 1.8/2354=5...(10) HB3 GLN 72 - HA GLU 75 OK 24 100 - 25 - ~2280=3, 2370=3, ~7053=2...(9) HB3 GLN 49 - HA GLU 75 OK 12 91 - 13 - 9372/3.8=2, 4.5/10496=2...(4) HG2 GLN 49 - HA GLU 75 OK 11 82 - 14 - 3.5/10496=2, 1375/3.0=2 HB2 GLN 86 - HA GLU 75 OK 11 100 - 11 - 2362=1 HG2 GLU 101 - HA GLU 75 OK 11 99 - 11 - 10950/3.8=5, 3.0/2354=1 HG3 GLU 101 - HA GLU 75 OK 11 98 - 11 - 10950/3.8=5, 3.0/2354=1 HG2 GLN 72 - HA GLU 75 poor 10 88 - 11 - 3.0/2370=2 HG2 GLN 96 - HA GLU 75 lone 10 100 - 10 - 3.5/10498=2, 4.8/2356=1 HG2 GLN 86 - HA GLU 75 lone 9 97 - 9 - 3.5/10496=1 HG3 GLU 94 - HA GLU 75 lone 8 94 - 8 - 2622/3.0=1, ~2615=1 HB2 GLN 19 - HA GLU 75 lone 5 99 - 5 - HG2 GLN 89 - HA GLU 75 lone 3 85 - 4 - HG3 GLN 89 - HA GLU 75 lone 3 68 - 4 - Peak 2354 from cnoeabs.peaks (2.37, 4.05, 59.39 ppm; 3.09 A): 2 out of 10 assignments used, quality = 0.84: * HG2 GLU 75 + HA GLU 75 OK 79 100 - 79 - 3.8=52, 1.8/2355=25...(11) HG2 GLU 54 + HA GLU 75 OK 23 82 - 29 - 1.8/1647=6, 2377=5...(8) HB2 GLU 101 - HA GLU 75 poor 9 93 - 10 - 2387/3.8=2 HB2 GLN 81 - HA GLU 75 lone 8 95 - 8 - 4.6/2357=2, 2387/3.8=1 HG2 GLU 56 - HA GLU 75 lone 5 99 - 5 - 4.0/9939=1 HG3 GLN 19 - HA GLU 75 lone 5 92 - 5 - HB3 LEU 17 - HA GLU 75 lone 3 99 - 3 - HB2 PRO 100 - HA GLU 75 lone 2 100 - 2 - HB2 PHE 41 - HA GLU 75 lone 2 99 - 2 - HG2 GLN 50 - HA GLU 75 lone 2 95 - 2 - Peak 2355 from cnoeabs.peaks (2.59, 4.05, 59.39 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.93: * HG3 GLU 75 + HA GLU 75 OK 93 100 - 93 - 3.8=76, 1.8/2354=23...(21) HB3 ASP 53 - HA GLU 75 lone 6 85 - 6 - 4.5/6684=3, 7064/3.0=1 HB2 ASP 46 - HA GLU 75 lone 5 100 - 5 - 7064/3.0=1 HE2 LYS 13 - HA GLU 75 lone 3 100 - 3 - Peak 2356 from cnoeabs.peaks (7.94, 4.05, 59.39 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 76 + HA GLU 75 OK 100 100 - 100 - 3.6=100 H GLN 96 - HA GLU 75 OK 21 84 - 25 - 7203/3.0=5, 2389/3.8=4...(7) HE21 GLN 96 - HA GLU 75 OK 20 85 - 24 - 2389/3.8=4, 2390/4.8=3...(10) HD22 ASN 85 - HA GLU 75 poor 8 73 - 11 - 3.5/2359=5, 7487/2359=1...(4) Peak 2357 from cnoeabs.peaks (8.45, 4.05, 59.39 ppm; 3.99 A): 4 out of 7 assignments used, quality = 0.88: * H ASN 78 + HA GLU 75 OK 62 100 - 62 - 4.1/2358=18, 4.1/2359=13...(11) H THR 74 + HA GLU 75 OK 41 91 - 46 - 7049/3.0=15, 4.0/9925=10...(11) H LEU 55 + HA GLU 75 OK 28 99 - 28 - 7104=6, 4.6/6684=3...(10) H ASP 82 + HA GLU 75 OK 26 99 - 27 - 10361/3.0=7, 4.6/7060=4...(9) H ALA 22 - HA GLU 75 lone 6 100 - 6 - H HIS 7 - HA GLU 75 lone 5 91 - 5 - 4.5/10497=1 H TRP 48 - HA GLU 75 lone 3 59 - 4 - Peak 2358 from cnoeabs.peaks (2.84, 4.05, 59.39 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.72: * HB2 ASN 78 + HA GLU 75 OK 72 100 - 72 - 1.8/2359=21, 2477=20...(17) HE2 LYS 88 - HA GLU 75 lone 7 65 - 10 - 1.8/2359=3 HB2 PHE 10 - HA GLU 75 lone 5 85 - 6 - 4.0/10497=2 HE2 LYS 58 - HA GLU 75 lone 4 92 - 5 - HB3 ASN 108 - HA GLU 75 lone 4 96 - 4 - 4.2/10497=1 Peak 2359 from cnoeabs.peaks (2.90, 4.05, 59.39 ppm; 3.83 A): 2 out of 11 assignments used, quality = 0.75: * HB3 ASN 78 + HA GLU 75 OK 70 100 - 71 - 1.8/2358=29, 2485=15...(15) HB2 ASN 85 + HA GLU 75 OK 16 100 - 16 - 2485=3, 2481/2358=2...(7) HB3 ASP 82 - HA GLU 75 poor 10 63 - 15 - 4.3/7060=4, 4.0/2357=3...(6) HE3 LYS 88 - HA GLU 75 poor 9 93 - 10 - 1.8/2358=3, 10083/3.0=1 HE2 LYS 88 - HA GLU 75 lone 6 88 - 7 - HD3 ARG 66 - HA GLU 75 lone 5 100 - 5 - HB2 PHE 104 - HA GLU 75 lone 2 77 - 3 - HB3 PHE 104 - HA GLU 75 lone 2 73 - 3 - HE2 LYS 58 - HA GLU 75 lone 2 59 - 3 - HE3 LYS 31 - HA GLU 75 lone 1 61 - 1 - HE2 LYS 31 - HA GLU 75 lone 1 61 - 1 - Peak 2360 from cnoeabs.peaks (4.18, 2.27, 29.55 ppm; 3.31 A): 3 out of 25 assignments used, quality = 0.98: HA GLN 72 + HB3 GLN 72 OK 88 88 - 100 - 3.0=100 * HA GLN 72 + HB2 GLU 75 OK 56 100 - 56 - 9943/3.0=14, 9942/3.0=9...(14) HA GLN 72 + HB3 GLU 75 OK 56 100 - 56 - 9943/3.0=14, 9942/3.0=9...(14) HA ALA 57 - HB2 GLU 75 OK 18 99 - 18 - 9943/3.0=4, 9942/3.0=3...(7) HA ALA 57 - HB3 GLU 75 OK 18 98 - 18 - 9943/3.0=4, 9942/3.0=3...(7) HA ALA 57 - HB3 GLN 72 OK 13 84 - 16 - 2313/3.0=3, 2304/3.0=2...(5) HA ALA 62 - HB3 GLN 72 OK 13 86 - 15 - 2313/3.0=3, 2304/3.0=2...(6) HA GLN 72 - HB2 GLN 19 poor 9 80 - 12 - 2273/1.8=2, 2281=1...(4) HA HIS 59 - HB3 GLN 72 poor 9 60 - 15 - 11081/4.0=5, 2313/3.0=2...(6) HA GLN 72 - HB2 GLN 86 lone 8 85 - 10 - 2304/3.0=1, 2281=1 HB THR 5 - HB3 GLN 72 lone 8 84 - 9 - 2285/1.8=2, 2313/3.0=1...(4) HA ALA 62 - HB3 GLU 75 lone 6 99 - 5 - 9943/3.0=2, 9942/3.0=1 HA ALA 62 - HB2 GLU 75 lone 6 99 - 5 - 9943/3.0=2, 9942/3.0=1 HB THR 5 - HB3 GLU 75 lone 5 98 - 5 - 9943/3.0=1, 9942/3.0=1 HB THR 5 - HB2 GLU 75 lone 5 99 - 5 - 9943/3.0=1, 9942/3.0=1 HA HIS 59 - HB3 GLU 75 lone 2 75 - 3 - HA HIS 59 - HB2 GLU 75 lone 2 75 - 3 - HB THR 5 - HB2 GLN 86 lone 2 81 - 2 - HA ALA 57 - HB2 GLN 86 lone 1 81 - 1 - HA ALA 62 - HB2 GLN 86 lone 1 83 - 1 - HA ALA 62 - HB2 GLN 19 lone 1 78 - 1 - HA ALA 57 - HB2 GLN 19 lone 1 76 - 1 - HA HIS 59 - HB2 GLN 19 lone 1 53 - 1 - HB THR 5 - HB2 GLN 19 lone 1 76 - 1 - HA HIS 59 - HB2 GLN 86 lone 0 57 - 1 - Peak 2361 from cnoeabs.peaks (7.53, 2.27, 29.55 ppm; 3.59 A): 3 out of 40 assignments used, quality = 1.00: * H GLU 75 + HB2 GLU 75 OK 91 100 - 91 - 4.0=74, 7064/3.0=17...(17) H GLU 75 + HB3 GLU 75 OK 91 100 - 91 - 4.0=74, 7064/3.0=17...(17) H GLN 86 + HB2 GLN 86 OK 58 64 - 91 - 4.0=73, 7499/1.8=20...(15) HD21 ASN 78 - HB2 GLU 75 OK 35 75 - 46 - 9986/3.0=9, ~10496=7...(16) HD21 ASN 78 - HB3 GLU 75 OK 35 75 - 46 - 9986/3.0=9, ~10496=7...(16) H GLU 75 - HB3 GLN 72 OK 27 88 - 31 - 2280/3.0=11, 7037/4.6=4...(8) H LEU 83 - HB2 GLU 75 OK 26 99 - 27 - 7064/3.0=5, 7060/3.0=4...(8) H LEU 83 - HB3 GLU 75 OK 26 99 - 27 - 7064/3.0=5, 7060/3.0=4...(8) HD22 ASN 87 - HB2 GLN 86 OK 20 77 - 26 - 7543/4.6=8, 7544/3.0=5...(9) H LEU 83 - HB2 GLN 86 OK 19 83 - 23 - 3.0/10532=3, 9944/4.6=3...(11) H GLN 86 - HB2 GLU 75 OK 16 82 - 20 - 7498=2, 7500/1.8=2...(11) H GLN 86 - HB3 GLU 75 OK 16 82 - 20 - 7498=2, 3.0/3327=2...(10) H LEU 83 - HB3 GLN 72 OK 15 85 - 18 - 2280/3.0=5, 7037/4.6=2...(7) H ALA 95 - HB2 GLU 75 OK 14 100 - 14 - 7198/4.6=3, 2383/3.0=2...(7) H ALA 95 - HB3 GLU 75 OK 14 100 - 14 - 7198/4.6=3, 2383/3.0=2...(7) HD21 ASN 78 - HB2 GLN 86 OK 13 57 - 22 - ~10951=3, 3343/1.8=2...(11) H GLN 49 - HB2 GLN 86 OK 13 47 - 27 - 9367=3, 3343/1.8=2...(15) H GLN 49 - HB2 GLU 75 OK 12 63 - 19 - 3.9/1359=2, 3.0/1348=2...(11) H GLN 49 - HB3 GLU 75 OK 12 63 - 19 - 3.9/1359=2, 3.0/1348=2...(11) H ALA 95 - HB3 GLN 72 OK 11 87 - 13 - 2280/3.0=3, 3.6/2593=2...(5) H GLU 75 - HB2 GLN 86 OK 10 85 - 12 - 3.0/2362=1, 7061=1...(4) H GLN 49 - HB2 GLN 19 poor 6 43 - 13 - 3.9/1359=2, 9367=1...(6) H GLN 86 - HB3 GLN 72 lone 6 66 - 8 - 2280/3.0=1 H ALA 95 - HB2 GLN 86 lone 5 85 - 6 - 4.6/7209=1 H GLN 49 - HB3 GLN 72 lone 4 49 - 8 - H GLU 75 - HB2 GLN 19 lone 4 80 - 5 - HD22 ASN 87 - HB2 GLU 75 lone 4 96 - 4 - HD22 ASN 87 - HB3 GLU 75 lone 4 96 - 4 - H ALA 95 - HB2 GLN 19 lone 3 79 - 4 - HD21 ASN 78 - HB3 GLN 72 lone 3 60 - 5 - HZ2 TRP 42 - HB2 GLU 75 lone 3 87 - 3 - HZ2 TRP 42 - HB3 GLU 75 lone 3 87 - 3 - H GLN 86 - HB2 GLN 19 lone 3 59 - 4 - H LEU 83 - HB2 GLN 19 lone 3 77 - 3 - HD22 ASN 87 - HB3 GLN 72 lone 2 80 - 3 - HZ2 TRP 42 - HB3 GLN 72 lone 1 70 - 2 - HD22 ASN 87 - HB2 GLN 19 lone 1 72 - 2 - HZ2 TRP 42 - HB2 GLN 19 lone 1 63 - 2 - HZ2 TRP 42 - HB2 GLN 86 lone 1 68 - 2 - HD21 ASN 78 - HB2 GLN 19 lone 1 53 - 1 - Peak 2362 from cnoeabs.peaks (4.05, 2.27, 29.55 ppm; 3.39 A): 2 out of 15 assignments used, quality = 1.00: * HA GLU 75 + HB2 GLU 75 OK 100 100 - 100 - 3.0=100 HA GLU 75 + HB3 GLU 75 OK 100 100 - 100 - 3.0=100 HA GLU 54 - HB2 GLU 75 OK 39 98 - 40 - 2384/3.0=7, 1619=6...(12) HA GLU 54 - HB3 GLU 75 OK 39 98 - 40 - 2384/3.0=7, 1619=6...(12) HA GLU 75 - HB3 GLN 72 OK 29 88 - 34 - ~2280=4, ~7053=4, 2353=3...(16) HA GLU 54 - HB3 GLN 72 OK 15 83 - 18 - 1619=2, 9454/4.5=2...(4) HA GLU 75 - HB2 GLN 86 OK 13 85 - 16 - 2352=2, 10496/4.6=1, 2350/4.0=1 HA GLU 75 - HB2 GLN 19 lone 6 80 - 7 - 2354/3.0=1 HA GLU 54 - HB2 GLN 19 lone 4 75 - 5 - HA GLU 54 - HB2 GLN 86 lone 3 80 - 4 - HB THR 8 - HB2 GLU 75 lone 2 77 - 2 - HB THR 8 - HB3 GLU 75 lone 2 77 - 2 - HB THR 8 - HB2 GLN 86 lone 1 59 - 2 - HB THR 8 - HB3 GLN 72 lone 1 61 - 2 - HB THR 8 - HB2 GLN 19 lone 1 54 - 1 - Peak 2363 from cnoeabs.peaks (2.27, 2.27, 29.55 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 HB3 GLN 72 + HB3 GLN 72 OK 86 86 - 100 HB2 GLN 86 + HB2 GLN 86 OK 84 84 - 100 HB2 GLN 19 + HB2 GLN 19 OK 78 78 - 100 Peak 2364 from cnoeabs.peaks (2.27, 2.27, 29.55 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 HB3 GLN 72 + HB3 GLN 72 OK 86 86 - 100 HB2 GLN 86 + HB2 GLN 86 OK 84 84 - 100 HB2 GLN 19 + HB2 GLN 19 OK 77 77 - 100 Reference assignment not found: HB3 GLU 75 - HB2 GLU 75 Peak 2365 from cnoeabs.peaks (2.37, 2.27, 29.55 ppm; 2.78 A): 3 out of 50 assignments used, quality = 0.99: * HG2 GLU 75 + HB2 GLU 75 OK 89 100 - 89 - 3.0=79, 2354/3.0=11...(12) HG2 GLU 75 + HB3 GLU 75 OK 89 100 - 89 - 3.0=79, 2354/3.0=11...(12) HG3 GLN 19 + HB2 GLN 19 OK 61 68 - 90 - 3.0=79, 528/1.8=12...(17) HG2 GLU 75 - HB3 GLN 72 OK 27 88 - 31 - 9942/3.0=6, ~9943=5...(7) HB2 PRO 100 - HB2 GLN 19 OK 26 79 - 34 - 2804/3.0=4, 528/1.8=3...(14) HB2 GLN 81 - HB3 GLN 72 OK 24 79 - 30 - 10922/3.0=3, 1.8/2299=3...(14) HG2 GLU 54 - HB2 GLU 75 OK 20 82 - 25 - 2354/3.0=3, 2381/3.0=3...(7) HG2 GLU 54 - HB3 GLU 75 OK 20 82 - 25 - 2354/3.0=3, 2381/3.0=3...(7) HB2 GLU 101 - HB3 GLU 75 OK 15 93 - 16 - 2387/3.0=2, ~10950=2...(5) HB2 GLU 101 - HB2 GLU 75 OK 15 93 - 16 - 2387/3.0=2, ~10950=2...(5) HB2 GLN 81 - HB2 GLN 86 OK 15 76 - 20 - 10631/3.0=2, 3.0/3339=2...(9) HB2 GLU 101 - HB3 GLN 72 OK 13 77 - 17 - 10922/3.0=3, 4.0/10491=2...(7) HB2 GLN 81 - HB2 GLU 75 OK 13 95 - 14 - 2387/3.0=1, 2847=1...(4) HB2 GLN 81 - HB3 GLU 75 OK 13 95 - 14 - 2387/3.0=1, 2847=1...(4) HG3 GLN 19 - HB2 GLU 75 lone 9 92 - 10 - 543=1 HG3 GLN 19 - HB3 GLU 75 lone 9 92 - 10 - 543=1 HG2 GLU 54 - HB3 GLN 72 poor 8 66 - 12 - 9942/3.0=2 HB2 PRO 100 - HB3 GLN 72 lone 8 87 - 9 - 3.9/10491=2, 10922/3.0=1 HB3 LEU 17 - HB3 GLN 72 lone 7 84 - 9 - 10922/3.0=1, 3.1/10215=1 HG3 GLN 19 - HB3 GLN 72 lone 6 76 - 8 - 543=1 HG2 GLU 75 - HB2 GLN 86 lone 6 85 - 7 - HB3 LEU 17 - HB3 GLU 75 lone 5 98 - 5 - HB3 LEU 17 - HB2 GLU 75 lone 5 99 - 5 - HB2 PRO 100 - HB3 GLU 75 lone 5 100 - 5 - HB2 PRO 100 - HB2 GLU 75 lone 5 100 - 5 - HG2 GLU 75 - HB2 GLN 19 lone 4 80 - 5 - HG2 GLU 56 - HB2 GLU 75 lone 4 99 - 4 - HG2 GLU 56 - HB3 GLU 75 lone 4 98 - 4 - HB2 GLU 101 - HB2 GLN 19 lone 4 69 - 6 - HG3 GLN 19 - HB2 GLN 86 lone 4 73 - 5 - HB2 PHE 41 - HB2 GLU 75 lone 3 99 - 3 - HB2 PHE 41 - HB3 GLU 75 lone 3 99 - 3 - HB3 LEU 17 - HB2 GLN 19 lone 3 76 - 4 - 8541/4.6=1 HG2 GLN 50 - HB2 GLU 75 lone 3 95 - 3 - HG2 GLN 50 - HB3 GLU 75 lone 3 95 - 3 - HB3 LEU 17 - HB2 GLN 86 lone 3 81 - 3 - HB2 PHE 41 - HB2 GLN 19 lone 3 77 - 3 - HG2 GLU 56 - HB2 GLN 86 lone 2 81 - 3 - HG2 GLN 50 - HB2 GLN 19 lone 2 71 - 3 - HG2 GLU 54 - HB2 GLN 19 lone 2 59 - 3 - HB2 GLU 101 - HB2 GLN 86 lone 2 74 - 2 - HB2 GLN 81 - HB2 GLN 19 lone 2 71 - 2 - HG2 GLN 50 - HB2 GLN 86 lone 1 76 - 2 - HG2 GLU 54 - HB2 GLN 86 lone 1 64 - 2 - HG2 GLU 56 - HB2 GLN 19 lone 1 76 - 1 - HG2 GLU 56 - HB3 GLN 72 lone 1 84 - 1 - HB2 PRO 100 - HB2 GLN 86 lone 1 85 - 1 - HB2 PHE 41 - HB3 GLN 72 lone 1 85 - 1 - HG2 GLN 50 - HB3 GLN 72 lone 1 79 - 1 - HB2 PHE 41 - HB2 GLN 86 lone 0 82 - 0 - Peak 2366 from cnoeabs.peaks (2.59, 2.27, 29.55 ppm; 3.12 A): 2 out of 20 assignments used, quality = 1.00: * HG3 GLU 75 + HB2 GLU 75 OK 100 100 - 100 - 3.0=100 HG3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 - 3.0=100 HG3 GLU 75 - HB3 GLN 72 OK 35 88 - 40 - 9943/3.0=12, ~9942=5...(12) HG3 GLU 75 - HB2 GLN 86 poor 9 85 - 10 - 2385=1 HB2 ASP 46 - HB3 GLU 75 lone 6 100 - 6 - 2355/3.0=1 HB2 ASP 46 - HB2 GLU 75 lone 6 100 - 6 - 2355/3.0=1 HG3 GLU 75 - HB2 GLN 19 lone 6 80 - 7 - HE2 LYS 13 - HB2 GLN 86 lone 6 84 - 6 - ~3348=1 HB3 ASP 53 - HB2 GLU 75 lone 5 85 - 6 - 2355/3.0=1, 4.5/6688=1 HB3 ASP 53 - HB3 GLU 75 lone 5 85 - 6 - 2355/3.0=1, 4.5/6688=1 HE2 LYS 13 - HB3 GLU 75 lone 4 100 - 3 - HE2 LYS 13 - HB2 GLU 75 lone 4 100 - 3 - HB3 ASP 53 - HB2 GLN 86 lone 3 66 - 5 - HE2 LYS 13 - HB3 GLN 72 lone 3 86 - 3 - HB3 ASP 53 - HB3 GLN 72 lone 2 69 - 3 - HB2 ASP 46 - HB2 GLN 86 lone 1 85 - 2 - HB2 ASP 46 - HB2 GLN 19 lone 1 79 - 1 - HB3 ASP 53 - HB2 GLN 19 lone 1 61 - 1 - HB2 ASP 46 - HB3 GLN 72 lone 1 87 - 1 - HE2 LYS 13 - HB2 GLN 19 lone 0 78 - 1 - Peak 2367 from cnoeabs.peaks (7.94, 2.27, 29.55 ppm; 4.25 A): 2 out of 20 assignments used, quality = 0.99: * H VAL 76 + HB2 GLU 75 OK 90 100 - 90 - 4.6=77, 2389/3.0=18...(14) H VAL 76 + HB3 GLU 75 OK 90 100 - 90 - 4.6=77, 2389/3.0=18...(14) H VAL 76 - HB3 GLN 72 OK 34 88 - 40 - 7068/3.0=13, 7082/4.6=5...(14) HE21 GLN 96 - HB2 GLU 75 OK 24 85 - 29 - 2356/3.0=4, 2389/3.0=4...(13) HE21 GLN 96 - HB3 GLU 75 OK 24 85 - 29 - 2356/3.0=4, 2389/3.0=4...(13) H GLN 96 - HB2 GLU 75 OK 24 84 - 29 - 2356/3.0=4, 2389/3.0=4...(11) H GLN 96 - HB3 GLU 75 OK 24 84 - 29 - 2356/3.0=4, 2389/3.0=4...(11) H VAL 76 - HB2 GLN 86 OK 19 85 - 22 - 7079/1.8=3, 10644/3.0=3...(10) H GLN 96 - HB2 GLN 86 OK 15 65 - 24 - 10644/3.0=3, 7209=3...(10) HE21 GLN 96 - HB2 GLN 86 OK 15 66 - 23 - 11260/4.6=3, 1.7/7227=2...(9) HD22 ASN 85 - HB2 GLN 86 OK 12 56 - 22 - ~10012=8, 10013/3.0=7...(6) HE21 GLN 96 - HB2 GLN 19 poor 9 61 - 15 - 11260/4.6=2, ~8856=2, 1.7/7227=2 HE21 GLN 96 - HB3 GLN 72 poor 7 69 - 10 - H GLN 96 - HB3 GLN 72 lone 6 68 - 9 - 7209=1 HD22 ASN 85 - HB2 GLU 75 lone 5 73 - 7 - 2356/3.0=2 HD22 ASN 85 - HB3 GLU 75 lone 5 73 - 7 - 2356/3.0=2 H GLN 96 - HB2 GLN 19 lone 4 60 - 7 - H VAL 76 - HB2 GLN 19 lone 4 80 - 5 - HD22 ASN 85 - HB3 GLN 72 lone 1 58 - 2 - HD22 ASN 85 - HB2 GLN 19 lone 1 51 - 1 - Peak 2368 from cnoeabs.peaks (4.18, 2.27, 29.55 ppm; 3.31 A): 3 out of 25 assignments used, quality = 0.98: HA GLN 72 + HB3 GLN 72 OK 88 88 - 100 - 3.0=100 HA GLN 72 + HB2 GLU 75 OK 56 100 - 56 - 9943/3.0=14, 9942/3.0=9...(14) * HA GLN 72 + HB3 GLU 75 OK 56 100 - 56 - 9943/3.0=14, 9942/3.0=9...(14) HA ALA 57 - HB3 GLU 75 OK 18 99 - 18 - 9943/3.0=4, 9942/3.0=3...(7) HA ALA 57 - HB2 GLU 75 OK 18 98 - 18 - 9943/3.0=4, 9942/3.0=3...(7) HA ALA 57 - HB3 GLN 72 OK 13 85 - 16 - 2313/3.0=3, 2304/3.0=2...(5) HA ALA 62 - HB3 GLN 72 OK 13 86 - 15 - 2313/3.0=3, 2304/3.0=2...(6) HA GLN 72 - HB2 GLN 19 poor 9 79 - 12 - 2273/1.8=2, 2281=1...(4) HA HIS 59 - HB3 GLN 72 poor 9 60 - 15 - 11081/4.0=5, 2313/3.0=2...(6) HA GLN 72 - HB2 GLN 86 lone 8 85 - 10 - 2304/3.0=1, 2281=1 HB THR 5 - HB3 GLN 72 lone 8 85 - 9 - 2285/1.8=2, 2313/3.0=1...(4) HA ALA 62 - HB3 GLU 75 lone 6 99 - 5 - 9943/3.0=2, 9942/3.0=1 HA ALA 62 - HB2 GLU 75 lone 6 99 - 5 - 9943/3.0=2, 9942/3.0=1 HB THR 5 - HB3 GLU 75 lone 5 99 - 5 - 9943/3.0=1, 9942/3.0=1 HB THR 5 - HB2 GLU 75 lone 5 98 - 5 - 9943/3.0=1, 9942/3.0=1 HA HIS 59 - HB3 GLU 75 lone 2 75 - 3 - HA HIS 59 - HB2 GLU 75 lone 2 75 - 3 - HB THR 5 - HB2 GLN 86 lone 2 81 - 2 - HA ALA 57 - HB2 GLN 86 lone 1 81 - 1 - HA ALA 62 - HB2 GLN 86 lone 1 83 - 1 - HA ALA 62 - HB2 GLN 19 lone 1 77 - 1 - HA ALA 57 - HB2 GLN 19 lone 1 75 - 1 - HA HIS 59 - HB2 GLN 19 lone 1 52 - 1 - HB THR 5 - HB2 GLN 19 lone 1 75 - 1 - HA HIS 59 - HB2 GLN 86 lone 0 57 - 1 - Peak 2369 from cnoeabs.peaks (7.53, 2.27, 29.55 ppm; 3.59 A): 3 out of 40 assignments used, quality = 1.00: * H GLU 75 + HB3 GLU 75 OK 91 100 - 91 - 4.0=74, 7064/3.0=17...(17) H GLU 75 + HB2 GLU 75 OK 91 100 - 91 - 4.0=74, 7064/3.0=17...(17) H GLN 86 + HB2 GLN 86 OK 58 63 - 91 - 4.0=73, 7499/1.8=20...(15) HD21 ASN 78 - HB3 GLU 75 OK 35 75 - 46 - 9986/3.0=9, ~10496=7...(16) HD21 ASN 78 - HB2 GLU 75 OK 35 75 - 46 - 9986/3.0=9, ~10496=7...(16) H GLU 75 - HB3 GLN 72 OK 27 88 - 31 - 2280/3.0=11, 7037/4.6=4...(8) H LEU 83 - HB3 GLU 75 OK 26 99 - 27 - 7064/3.0=5, 7060/3.0=4...(8) H LEU 83 - HB2 GLU 75 OK 26 99 - 27 - 7064/3.0=5, 7060/3.0=4...(8) HD22 ASN 87 - HB2 GLN 86 OK 20 77 - 26 - 7543/4.6=8, 7544/3.0=5...(9) H LEU 83 - HB2 GLN 86 OK 19 82 - 23 - 3.0/10532=3, 9944/4.6=3...(11) H GLN 86 - HB2 GLU 75 OK 16 82 - 20 - 7498=2, 7500/1.8=2...(11) H GLN 86 - HB3 GLU 75 OK 16 82 - 20 - 7498=2, 3.0/3327=2...(10) H LEU 83 - HB3 GLN 72 OK 15 86 - 18 - 2280/3.0=5, 7037/4.6=2...(7) H ALA 95 - HB2 GLU 75 OK 14 100 - 14 - 7198/4.6=3, 2383/3.0=2...(7) H ALA 95 - HB3 GLU 75 OK 14 100 - 14 - 7198/4.6=3, 2383/3.0=2...(7) HD21 ASN 78 - HB2 GLN 86 OK 13 57 - 22 - ~10951=3, 3343/1.8=2...(11) H GLN 49 - HB2 GLN 86 OK 13 47 - 27 - 9367=3, 3343/1.8=2...(15) H GLN 49 - HB2 GLU 75 OK 12 63 - 19 - 3.9/1359=2, 3.0/1348=2...(11) H GLN 49 - HB3 GLU 75 OK 12 63 - 19 - 3.9/1359=2, 3.0/1348=2...(11) H ALA 95 - HB3 GLN 72 OK 11 88 - 13 - 2280/3.0=3, 3.6/2593=2...(5) H GLU 75 - HB2 GLN 86 OK 10 85 - 12 - 3.0/2362=1, 7061=1...(4) H GLN 49 - HB2 GLN 19 poor 6 43 - 13 - 3.9/1359=2, 9367=1...(6) H GLN 86 - HB3 GLN 72 lone 6 66 - 8 - 2280/3.0=1 H ALA 95 - HB2 GLN 86 lone 5 84 - 6 - 4.6/7209=1 H GLN 49 - HB3 GLN 72 lone 4 50 - 8 - H GLU 75 - HB2 GLN 19 lone 4 79 - 5 - HD22 ASN 87 - HB2 GLU 75 lone 4 96 - 4 - HD22 ASN 87 - HB3 GLU 75 lone 4 96 - 4 - H ALA 95 - HB2 GLN 19 lone 3 79 - 4 - HD21 ASN 78 - HB3 GLN 72 lone 3 60 - 5 - HZ2 TRP 42 - HB3 GLU 75 lone 3 87 - 3 - HZ2 TRP 42 - HB2 GLU 75 lone 3 87 - 3 - H LEU 83 - HB2 GLN 19 lone 3 77 - 3 - H GLN 86 - HB2 GLN 19 lone 3 58 - 4 - HD22 ASN 87 - HB3 GLN 72 lone 2 80 - 3 - HZ2 TRP 42 - HB3 GLN 72 lone 1 71 - 2 - HD22 ASN 87 - HB2 GLN 19 lone 1 71 - 2 - HZ2 TRP 42 - HB2 GLN 86 lone 1 68 - 2 - HZ2 TRP 42 - HB2 GLN 19 lone 1 62 - 2 - HD21 ASN 78 - HB2 GLN 19 lone 1 52 - 1 - Peak 2370 from cnoeabs.peaks (4.05, 2.27, 29.55 ppm; 3.39 A): 2 out of 15 assignments used, quality = 1.00: * HA GLU 75 + HB3 GLU 75 OK 100 100 - 100 - 3.0=100 HA GLU 75 + HB2 GLU 75 OK 100 100 - 100 - 3.0=100 HA GLU 54 - HB3 GLU 75 OK 39 98 - 40 - 2384/3.0=7, 1619=6...(12) HA GLU 54 - HB2 GLU 75 OK 39 98 - 40 - 2384/3.0=7, 1619=6...(12) HA GLU 75 - HB3 GLN 72 OK 30 88 - 34 - ~2280=4, ~7053=4, 2353=3...(16) HA GLU 54 - HB3 GLN 72 OK 15 83 - 18 - 1619=2, 9454/4.5=2...(4) HA GLU 75 - HB2 GLN 86 OK 13 85 - 16 - 2352=2, 10496/4.6=1, 2350/4.0=1 HA GLU 75 - HB2 GLN 19 lone 6 79 - 7 - 2354/3.0=1 HA GLU 54 - HB2 GLN 19 lone 4 74 - 5 - HA GLU 54 - HB2 GLN 86 lone 3 80 - 4 - HB THR 8 - HB3 GLU 75 lone 2 77 - 2 - HB THR 8 - HB2 GLU 75 lone 2 77 - 2 - HB THR 8 - HB2 GLN 86 lone 1 59 - 2 - HB THR 8 - HB3 GLN 72 lone 1 62 - 2 - HB THR 8 - HB2 GLN 19 lone 1 54 - 1 - Peak 2371 from cnoeabs.peaks (2.27, 2.27, 29.55 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 HB3 GLN 72 + HB3 GLN 72 OK 86 86 - 100 HB2 GLN 86 + HB2 GLN 86 OK 84 84 - 100 HB2 GLN 19 + HB2 GLN 19 OK 77 77 - 100 Reference assignment not found: HB2 GLU 75 - HB3 GLU 75 Peak 2372 from cnoeabs.peaks (2.27, 2.27, 29.55 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HB3 GLN 72 + HB3 GLN 72 OK 87 87 - 100 HB2 GLN 86 + HB2 GLN 86 OK 84 84 - 100 HB2 GLN 19 + HB2 GLN 19 OK 77 77 - 100 Peak 2373 from cnoeabs.peaks (2.37, 2.27, 29.55 ppm; 2.78 A): 3 out of 50 assignments used, quality = 0.99: * HG2 GLU 75 + HB3 GLU 75 OK 89 100 - 89 - 3.0=79, 2354/3.0=11...(12) HG2 GLU 75 + HB2 GLU 75 OK 89 100 - 89 - 3.0=79, 2354/3.0=11...(12) HG3 GLN 19 + HB2 GLN 19 OK 60 67 - 90 - 3.0=79, 528/1.8=12...(17) HG2 GLU 75 - HB3 GLN 72 OK 27 88 - 31 - 9942/3.0=6, ~9943=5...(7) HB2 PRO 100 - HB2 GLN 19 OK 26 79 - 34 - 2804/3.0=4, 528/1.8=3...(14) HB2 GLN 81 - HB3 GLN 72 OK 24 79 - 31 - 10922/3.0=3, 1.8/2299=3...(14) HG2 GLU 54 - HB3 GLU 75 OK 20 82 - 25 - 2354/3.0=3, 2381/3.0=3...(7) HG2 GLU 54 - HB2 GLU 75 OK 20 82 - 25 - 2354/3.0=3, 2381/3.0=3...(7) HB2 GLU 101 - HB3 GLU 75 OK 15 93 - 16 - 2387/3.0=2, ~10950=2...(5) HB2 GLU 101 - HB2 GLU 75 OK 15 93 - 16 - 2387/3.0=2, ~10950=2...(5) HB2 GLN 81 - HB2 GLN 86 OK 15 76 - 20 - 10631/3.0=2, 2847=2...(9) HB2 GLU 101 - HB3 GLN 72 OK 14 77 - 17 - 10922/3.0=3, 4.0/10491=2...(7) HB2 GLN 81 - HB3 GLU 75 OK 13 95 - 14 - 2387/3.0=1, 2847=1...(4) HB2 GLN 81 - HB2 GLU 75 OK 13 95 - 14 - 2387/3.0=1, 2847=1...(4) HG3 GLN 19 - HB2 GLU 75 lone 9 92 - 10 - 543=1 HG3 GLN 19 - HB3 GLU 75 lone 9 92 - 10 - 543=1 HG2 GLU 54 - HB3 GLN 72 poor 8 66 - 12 - 9942/3.0=2 HB2 PRO 100 - HB3 GLN 72 lone 8 88 - 9 - 3.9/10491=2, 10922/3.0=1 HB3 LEU 17 - HB3 GLN 72 lone 7 85 - 9 - 10922/3.0=1, 3.1/10215=1 HG3 GLN 19 - HB3 GLN 72 lone 6 76 - 8 - 543=1 HG2 GLU 75 - HB2 GLN 86 lone 6 85 - 7 - HB3 LEU 17 - HB3 GLU 75 lone 5 99 - 5 - HB3 LEU 17 - HB2 GLU 75 lone 5 98 - 5 - HB2 PRO 100 - HB3 GLU 75 lone 5 100 - 5 - HB2 PRO 100 - HB2 GLU 75 lone 5 100 - 5 - HG2 GLU 75 - HB2 GLN 19 lone 4 79 - 5 - HG2 GLU 56 - HB2 GLU 75 lone 4 98 - 4 - HG2 GLU 56 - HB3 GLU 75 lone 4 99 - 4 - HB2 GLU 101 - HB2 GLN 19 lone 4 68 - 6 - HG3 GLN 19 - HB2 GLN 86 lone 4 73 - 5 - HB2 PHE 41 - HB2 GLU 75 lone 3 99 - 3 - HB2 PHE 41 - HB3 GLU 75 lone 3 99 - 3 - HB3 LEU 17 - HB2 GLN 19 lone 3 75 - 4 - 8541/4.6=1 HG2 GLN 50 - HB2 GLU 75 lone 3 95 - 3 - HG2 GLN 50 - HB3 GLU 75 lone 3 95 - 3 - HB3 LEU 17 - HB2 GLN 86 lone 3 81 - 3 - HB2 PHE 41 - HB2 GLN 19 lone 3 76 - 3 - HG2 GLU 56 - HB2 GLN 86 lone 2 81 - 3 - HG2 GLN 50 - HB2 GLN 19 lone 2 70 - 3 - HG2 GLU 54 - HB2 GLN 19 lone 2 58 - 3 - HB2 GLU 101 - HB2 GLN 86 lone 2 74 - 2 - HB2 GLN 81 - HB2 GLN 19 lone 1 70 - 2 - HG2 GLN 50 - HB2 GLN 86 lone 1 76 - 2 - HG2 GLU 54 - HB2 GLN 86 lone 1 63 - 2 - HG2 GLU 56 - HB2 GLN 19 lone 1 75 - 1 - HG2 GLU 56 - HB3 GLN 72 lone 1 85 - 1 - HB2 PRO 100 - HB2 GLN 86 lone 1 84 - 1 - HB2 PHE 41 - HB3 GLN 72 lone 1 85 - 1 - HG2 GLN 50 - HB3 GLN 72 lone 1 79 - 1 - HB2 PHE 41 - HB2 GLN 86 lone 0 82 - 0 - Peak 2374 from cnoeabs.peaks (2.59, 2.27, 29.55 ppm; 3.12 A): 2 out of 20 assignments used, quality = 1.00: * HG3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 - 3.0=100 HG3 GLU 75 + HB2 GLU 75 OK 100 100 - 100 - 3.0=100 HG3 GLU 75 - HB3 GLN 72 OK 35 88 - 40 - 9943/3.0=12, ~9942=5...(12) HG3 GLU 75 - HB2 GLN 86 poor 9 85 - 10 - 2385=1 HB2 ASP 46 - HB3 GLU 75 lone 6 100 - 6 - 2355/3.0=1 HB2 ASP 46 - HB2 GLU 75 lone 6 100 - 6 - 2355/3.0=1 HG3 GLU 75 - HB2 GLN 19 lone 6 79 - 7 - HB3 ASP 53 - HB3 GLU 75 lone 5 85 - 6 - 2355/3.0=1, 4.5/6688=1 HB3 ASP 53 - HB2 GLU 75 lone 5 85 - 6 - 2355/3.0=1, 4.5/6688=1 HE2 LYS 13 - HB2 GLN 86 lone 5 83 - 6 - ~3348=1 HE2 LYS 13 - HB3 GLU 75 lone 4 100 - 3 - HE2 LYS 13 - HB2 GLU 75 lone 4 100 - 3 - HB3 ASP 53 - HB2 GLN 86 lone 3 66 - 5 - HE2 LYS 13 - HB3 GLN 72 lone 3 87 - 3 - HB3 ASP 53 - HB3 GLN 72 lone 2 69 - 3 - HB2 ASP 46 - HB2 GLN 86 lone 1 84 - 2 - HB2 ASP 46 - HB2 GLN 19 lone 1 79 - 1 - HB2 ASP 46 - HB3 GLN 72 lone 1 88 - 1 - HB3 ASP 53 - HB2 GLN 19 lone 1 61 - 1 - HE2 LYS 13 - HB2 GLN 19 lone 0 78 - 1 - Peak 2375 from cnoeabs.peaks (7.94, 2.27, 29.55 ppm; 4.25 A): 2 out of 20 assignments used, quality = 0.99: H VAL 76 + HB2 GLU 75 OK 90 100 - 90 - 4.6=77, 2389/3.0=18...(14) * H VAL 76 + HB3 GLU 75 OK 90 100 - 90 - 4.6=77, 2389/3.0=18...(14) H VAL 76 - HB3 GLN 72 OK 35 88 - 40 - 7068/3.0=13, 7082/4.6=5...(14) HE21 GLN 96 - HB3 GLU 75 OK 24 85 - 29 - 2356/3.0=4, 2389/3.0=4...(13) HE21 GLN 96 - HB2 GLU 75 OK 24 85 - 29 - 2356/3.0=4, 2389/3.0=4...(13) H GLN 96 - HB2 GLU 75 OK 24 84 - 29 - 2356/3.0=4, 2389/3.0=4...(11) H GLN 96 - HB3 GLU 75 OK 24 84 - 29 - 2356/3.0=4, 2389/3.0=4...(11) H VAL 76 - HB2 GLN 86 OK 19 85 - 22 - 7079/1.8=3, 10644/3.0=3...(10) H GLN 96 - HB2 GLN 86 OK 15 65 - 24 - 10644/3.0=3, 7209=3...(10) HE21 GLN 96 - HB2 GLN 86 OK 15 66 - 23 - 11260/4.6=3, 1.7/7227=2...(9) HD22 ASN 85 - HB2 GLN 86 OK 12 55 - 22 - ~10012=8, 10013/3.0=7...(6) HE21 GLN 96 - HB2 GLN 19 poor 9 61 - 15 - 11260/4.6=2, ~8856=2, 1.7/7227=2 HE21 GLN 96 - HB3 GLN 72 poor 7 69 - 10 - H GLN 96 - HB3 GLN 72 lone 6 68 - 9 - 7209=1 HD22 ASN 85 - HB3 GLU 75 lone 5 73 - 7 - 2356/3.0=2 HD22 ASN 85 - HB2 GLU 75 lone 5 73 - 7 - 2356/3.0=2 H GLN 96 - HB2 GLN 19 lone 4 60 - 7 - H VAL 76 - HB2 GLN 19 lone 4 79 - 5 - HD22 ASN 85 - HB3 GLN 72 lone 1 58 - 2 - HD22 ASN 85 - HB2 GLN 19 lone 1 51 - 1 - Peak 2376 from cnoeabs.peaks (7.53, 2.37, 36.10 ppm; 3.48 A): 6 out of 16 assignments used, quality = 0.92: * H GLU 75 + HG2 GLU 75 OK 77 100 - 77 - 4.9=36, 7064/1.8=21...(13) H GLU 75 + HG2 GLU 54 OK 26 80 - 33 - 7063=6, 3.0/2354=5...(14) H LEU 83 + HG2 GLU 75 OK 23 99 - 24 - 7064/1.8=7, 7063=5...(8) HD21 ASN 78 + HG2 GLU 75 OK 16 75 - 21 - 9986/3.8=7, 2383/1.8=4...(7) H ALA 95 + HG2 GLU 54 OK 13 79 - 17 - 7194/3.0=3, 4.2/1636=2...(8) H ALA 95 + HG2 GLU 75 OK 12 100 - 12 - 2383/1.8=3, 7198/5.0=2...(4) H GLN 86 - HG2 GLU 75 poor 9 82 - 11 - 2383/1.8=2, 7500/3.0=1...(5) H LEU 83 - HG2 GLU 54 poor 8 77 - 11 - 7063=2, 4.6/10393=1, 7060/3.9=1 HD21 ASN 78 - HG2 GLU 54 poor 7 53 - 14 - 9986/3.9=3, ~8347=3...(4) H GLN 49 - HG2 GLU 75 poor 7 63 - 10 - 2383/1.8=2, 4.6/6592=2...(4) H GLN 49 - HG2 GLU 54 poor 5 44 - 11 - ~9461=2, ~1449=1...(4) HD22 ASN 87 - HG2 GLU 75 lone 2 96 - 2 - HZ2 TRP 42 - HG2 GLU 75 lone 2 87 - 2 - H GLN 86 - HG2 GLU 54 lone 2 59 - 3 - HD22 ASN 87 - HG2 GLU 54 lone 1 72 - 1 - HZ2 TRP 42 - HG2 GLU 54 lone 1 63 - 1 - Peak 2377 from cnoeabs.peaks (4.05, 2.37, 36.10 ppm; 3.23 A): 3 out of 6 assignments used, quality = 0.96: * HA GLU 75 + HG2 GLU 75 OK 84 100 - 84 - 3.8=60, 2355/1.8=27...(13) HA GLU 54 + HG2 GLU 54 OK 62 75 - 83 - 3.9=55, 1647/1.8=18...(23) HA GLU 54 + HG2 GLU 75 OK 32 98 - 33 - 2384/1.8=8, 1618=6...(10) HA GLU 75 - HG2 GLU 54 OK 26 80 - 32 - 2354=8, 1647/1.8=7...(10) HB THR 8 - HG2 GLU 75 lone 2 77 - 2 - HB THR 8 - HG2 GLU 54 lone 1 54 - 2 - Peak 2378 from cnoeabs.peaks (2.27, 2.37, 36.10 ppm; 2.48 A): 3 out of 32 assignments used, quality = 0.98: HG3 GLU 54 + HG2 GLU 54 OK 77 77 - 100 - 1.8=100 * HB2 GLU 75 + HG2 GLU 75 OK 72 100 - 72 - 3.0=56, 3.0/2354=9...(12) HB3 GLU 75 + HG2 GLU 75 OK 72 100 - 72 - 3.0=56, 3.0/2354=9...(12) HB3 GLN 72 - HG2 GLU 75 OK 23 99 - 23 - 3.0/9942=4, ~9943=4...(5) HG3 GLU 54 - HG2 GLU 75 OK 16 99 - 16 - 1650=3, 1647/3.8=2...(6) HG2 GLU 101 - HG2 GLU 75 OK 16 98 - 16 - 10950/1.8=5, ~10950=3...(4) HG3 GLU 101 - HG2 GLU 75 OK 15 98 - 16 - 10950/1.8=5, ~10950=3...(4) HB2 GLU 75 - HG2 GLU 54 OK 15 80 - 19 - 3.0/2354=3, 3.0/2381=2...(6) HB3 GLU 75 - HG2 GLU 54 OK 15 80 - 19 - 3.0/2354=3, 3.0/2381=2...(6) HG3 GLU 94 - HG2 GLU 54 OK 14 71 - 20 - ~1649=2, ~2614=2...(7) HG2 GLN 72 - HG2 GLU 75 OK 11 87 - 13 - 4.1/9942=3, 3.5/9946=1 HB3 GLN 49 - HG2 GLU 75 lone 9 92 - 10 - 9372/1.8=1, ~9370=1...(4) HG2 GLU 101 - HG2 GLU 54 poor 9 75 - 11 - 2859=2, 1.8/2866=1 HG3 GLU 101 - HG2 GLU 54 poor 8 75 - 11 - 2859=2, 1.8/2859=1 HG2 GLN 49 - HG2 GLU 75 lone 8 81 - 9 - 1375/3.0=1, 1375/3.0=1...(4) HB3 GLN 72 - HG2 GLU 54 lone 6 78 - 8 - 3.0/9942=1 HB2 GLN 86 - HG2 GLU 75 lone 5 100 - 5 - HG2 GLN 96 - HG2 GLU 75 lone 5 100 - 5 - HB2 GLN 19 - HG2 GLU 75 lone 5 99 - 4 - HG3 GLU 94 - HG2 GLU 75 lone 4 95 - 5 - HG2 GLN 86 - HG2 GLU 75 lone 4 96 - 4 - HG2 GLN 96 - HG2 GLU 54 lone 4 79 - 5 - HB3 GLN 49 - HG2 GLU 54 lone 4 68 - 6 - HG2 GLN 72 - HG2 GLU 54 lone 4 63 - 6 - HG2 GLN 49 - HG2 GLU 54 lone 2 57 - 4 - HB2 GLN 19 - HG2 GLU 54 lone 2 78 - 2 - HG2 GLN 89 - HG2 GLU 54 lone 1 63 - 2 - HB2 GLN 86 - HG2 GLU 54 lone 1 79 - 1 - HG2 GLN 89 - HG2 GLU 75 lone 1 87 - 1 - HG3 GLN 89 - HG2 GLU 54 lone 1 48 - 2 - HG2 GLN 86 - HG2 GLU 54 lone 1 73 - 1 - HG3 GLN 89 - HG2 GLU 75 lone 1 70 - 1 - Peak 2379 from cnoeabs.peaks (2.27, 2.37, 36.10 ppm; 2.48 A): 3 out of 32 assignments used, quality = 0.98: HG3 GLU 54 + HG2 GLU 54 OK 77 77 - 100 - 1.8=100 * HB3 GLU 75 + HG2 GLU 75 OK 72 100 - 72 - 3.0=56, 3.0/2354=9...(12) HB2 GLU 75 + HG2 GLU 75 OK 72 100 - 72 - 3.0=56, 3.0/2354=9...(12) HB3 GLN 72 - HG2 GLU 75 OK 23 100 - 23 - 3.0/9942=4, ~9943=4...(5) HG3 GLU 54 - HG2 GLU 75 OK 16 99 - 16 - 1650=3, 1647/3.8=2...(6) HG2 GLU 101 - HG2 GLU 75 OK 16 99 - 16 - 10950/1.8=5, ~10950=3...(4) HG3 GLU 101 - HG2 GLU 75 OK 16 98 - 16 - 10950/1.8=5, ~10950=3...(4) HB2 GLU 75 - HG2 GLU 54 OK 15 80 - 19 - 3.0/2354=3, 3.0/2381=2...(6) HB3 GLU 75 - HG2 GLU 54 OK 15 80 - 19 - 3.0/2354=3, 3.0/2381=2...(6) HG3 GLU 94 - HG2 GLU 54 OK 14 70 - 20 - ~1649=2, ~2614=2...(7) HG2 GLN 72 - HG2 GLU 75 OK 12 88 - 13 - 4.1/9942=3, 3.5/9946=1 HB3 GLN 49 - HG2 GLU 75 lone 9 91 - 10 - ~9370=1, 9372/1.8=1...(4) HG2 GLU 101 - HG2 GLU 54 poor 9 76 - 11 - 2859=2, 1.8/2866=1 HG3 GLU 101 - HG2 GLU 54 poor 9 75 - 11 - 2859=2, 1.8/2859=1 HG2 GLN 49 - HG2 GLU 75 lone 8 82 - 10 - 1375/3.0=1, 1375/3.0=1...(4) HB3 GLN 72 - HG2 GLU 54 lone 6 78 - 8 - 3.0/9942=1 HB2 GLN 86 - HG2 GLU 75 lone 5 100 - 5 - HG2 GLN 96 - HG2 GLU 75 lone 5 100 - 5 - HB2 GLN 19 - HG2 GLU 75 lone 5 99 - 4 - HG3 GLU 94 - HG2 GLU 75 lone 4 94 - 5 - HG2 GLN 86 - HG2 GLU 75 lone 4 97 - 4 - HG2 GLN 96 - HG2 GLU 54 lone 4 79 - 5 - HG2 GLN 72 - HG2 GLU 54 lone 4 64 - 6 - HB3 GLN 49 - HG2 GLU 54 lone 4 67 - 6 - HG2 GLN 49 - HG2 GLU 54 lone 2 59 - 4 - HB2 GLN 19 - HG2 GLU 54 lone 2 77 - 2 - HG2 GLN 89 - HG2 GLU 54 lone 1 62 - 2 - HB2 GLN 86 - HG2 GLU 54 lone 1 79 - 1 - HG2 GLN 89 - HG2 GLU 75 lone 1 85 - 1 - HG3 GLN 89 - HG2 GLU 54 lone 1 47 - 2 - HG2 GLN 86 - HG2 GLU 54 lone 1 74 - 1 - HG3 GLN 89 - HG2 GLU 75 lone 1 68 - 1 - Peak 2380 from cnoeabs.peaks (2.37, 2.37, 36.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 75 + HG2 GLU 75 OK 100 100 - 100 HG2 GLU 54 + HG2 GLU 54 OK 59 59 - 100 Peak 2381 from cnoeabs.peaks (2.59, 2.37, 36.10 ppm; 2.46 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 75 + HG2 GLU 75 OK 100 100 - 100 - 1.8=100 HG3 GLU 75 - HG2 GLU 54 OK 15 80 - 19 - 2387=5, 2384/3.9=2...(5) HB3 ASP 53 - HG2 GLU 75 lone 3 85 - 4 - HB2 ASP 46 - HG2 GLU 75 lone 3 100 - 3 - HB3 ASP 53 - HG2 GLU 54 lone 2 62 - 3 - 1613/5.2=3 HE2 LYS 13 - HG2 GLU 75 lone 2 100 - 2 - HB2 ASP 46 - HG2 GLU 54 lone 1 79 - 1 - HE2 LYS 13 - HG2 GLU 54 lone 0 78 - 0 - Peak 2382 from cnoeabs.peaks (7.94, 2.37, 36.10 ppm; 5.03 A): 1 out of 8 assignments used, quality = 1.00: * H VAL 76 + HG2 GLU 75 OK 100 100 - 100 - 5.0=100 H GLN 96 - HG2 GLU 75 OK 22 84 - 26 - 2389/1.8=6, 2356/3.8=4...(9) HE21 GLN 96 - HG2 GLU 75 OK 21 85 - 25 - 2389/1.8=6, 2356/3.8=4...(8) H VAL 76 - HG2 GLU 54 OK 20 80 - 25 - 3.6/2354=7, 5.0/2381=4...(7) HE21 GLN 96 - HG2 GLU 54 OK 13 62 - 21 - ~1646=4, ~7227=2...(8) H GLN 96 - HG2 GLU 54 OK 13 60 - 21 - 7200/3.9=6, 7201/5.2=3...(5) HD22 ASN 85 - HG2 GLU 75 lone 5 73 - 7 - 2356/3.8=2, 2389/1.8=2 HD22 ASN 85 - HG2 GLU 54 lone 1 51 - 2 - Peak 2383 from cnoeabs.peaks (7.53, 2.59, 36.10 ppm; 3.39 A): 4 out of 8 assignments used, quality = 0.86: * H GLU 75 + HG3 GLU 75 OK 75 100 - 75 - 4.9=33, 3.0/2355=22...(14) H LEU 83 + HG3 GLU 75 OK 24 99 - 25 - 7064=8, 2376/1.8=4...(8) HD21 ASN 78 + HG3 GLU 75 OK 15 75 - 20 - 9986/3.8=7, 2376/1.8=3...(8) H ALA 95 + HG3 GLU 75 OK 10 100 - 10 - 7198/5.0=2, 2376/1.8=2...(4) H GLN 86 - HG3 GLU 75 poor 9 82 - 11 - 2376/1.8=1, 7500/3.0=1...(4) H GLN 49 - HG3 GLU 75 poor 8 63 - 12 - 3.9/9370=3, 3.9/9372=3 HD22 ASN 87 - HG3 GLU 75 lone 2 96 - 2 - HZ2 TRP 42 - HG3 GLU 75 lone 2 87 - 2 - Peak 2384 from cnoeabs.peaks (4.05, 2.59, 36.10 ppm; 3.57 A): 2 out of 3 assignments used, quality = 0.96: * HA GLU 75 + HG3 GLU 75 OK 94 100 - 94 - 3.8=81, 2354/1.8=24...(21) HA GLU 54 + HG3 GLU 75 OK 36 98 - 37 - 1618/1.8=6, 3.0/6683=6...(12) HB THR 8 - HG3 GLU 75 lone 2 77 - 3 - Peak 2385 from cnoeabs.peaks (2.27, 2.59, 36.10 ppm; 2.87 A): 2 out of 16 assignments used, quality = 1.00: HB3 GLU 75 + HG3 GLU 75 OK 94 100 - 94 - 3.0=86, 3.0/2355=16...(16) * HB2 GLU 75 + HG3 GLU 75 OK 94 100 - 94 - 3.0=86, 3.0/2355=16...(16) HB3 GLN 72 - HG3 GLU 75 OK 34 99 - 34 - 3.0/9943=10, 2374=4...(7) HG2 GLU 101 - HG3 GLU 75 OK 23 98 - 23 - 10950=7, 1.8/10950=7...(4) HG3 GLU 101 - HG3 GLU 75 OK 23 98 - 23 - 10950=7, 1.8/10950=7...(4) HG3 GLU 54 - HG3 GLU 75 OK 22 99 - 22 - 1.8/2381=5, 3.9/2384=4...(5) HG2 GLN 72 - HG3 GLU 75 OK 18 87 - 21 - 4.1/9943=7, 3.5/9945=3...(4) HB3 GLN 49 - HG3 GLU 75 OK 13 92 - 15 - 1.8/9370=2, 9372=2...(4) HG2 GLN 49 - HG3 GLU 75 OK 12 81 - 15 - 2.9/9370=2, 2.9/9372=2...(4) HG2 GLN 96 - HG3 GLU 75 lone 8 100 - 8 - 3.5/2389=1 HB2 GLN 86 - HG3 GLU 75 lone 8 100 - 8 - 2366=1 HG2 GLN 86 - HG3 GLU 75 lone 7 96 - 7 - HG3 GLU 94 - HG3 GLU 75 lone 6 95 - 7 - 10950=1 HB2 GLN 19 - HG3 GLU 75 lone 6 99 - 6 - HG2 GLN 89 - HG3 GLU 75 lone 2 87 - 2 - HG3 GLN 89 - HG3 GLU 75 lone 1 70 - 2 - Peak 2386 from cnoeabs.peaks (2.27, 2.59, 36.10 ppm; 2.87 A): 2 out of 16 assignments used, quality = 1.00: * HB3 GLU 75 + HG3 GLU 75 OK 94 100 - 94 - 3.0=86, 3.0/2355=16...(16) HB2 GLU 75 + HG3 GLU 75 OK 94 100 - 94 - 3.0=86, 3.0/2355=16...(16) HB3 GLN 72 - HG3 GLU 75 OK 34 100 - 34 - 3.0/9943=10, 2374=4...(7) HG2 GLU 101 - HG3 GLU 75 OK 23 99 - 23 - 10950=7, 1.8/10950=7...(4) HG3 GLU 101 - HG3 GLU 75 OK 23 98 - 23 - 10950=7, 1.8/10950=7...(4) HG3 GLU 54 - HG3 GLU 75 OK 22 99 - 22 - 1.8/2381=5, 3.9/2384=4...(5) HG2 GLN 72 - HG3 GLU 75 OK 18 88 - 21 - 4.1/9943=7, 3.5/9945=3...(4) HB3 GLN 49 - HG3 GLU 75 OK 13 91 - 15 - 1.8/9370=2, 9372=2...(4) HG2 GLN 49 - HG3 GLU 75 OK 12 82 - 15 - 2.9/9370=2, 2.9/9372=2...(4) HG2 GLN 96 - HG3 GLU 75 lone 8 100 - 8 - 3.5/2389=1 HB2 GLN 86 - HG3 GLU 75 lone 8 100 - 8 - 2366=1 HG2 GLN 86 - HG3 GLU 75 lone 7 97 - 7 - HG3 GLU 94 - HG3 GLU 75 lone 6 94 - 7 - 10950=1 HB2 GLN 19 - HG3 GLU 75 lone 6 99 - 6 - HG2 GLN 89 - HG3 GLU 75 lone 2 85 - 2 - HG3 GLN 89 - HG3 GLU 75 lone 1 68 - 2 - Peak 2387 from cnoeabs.peaks (2.37, 2.59, 36.10 ppm; 2.46 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 75 + HG3 GLU 75 OK 100 100 - 100 - 1.8=100 HG2 GLU 54 - HG3 GLU 75 OK 16 82 - 20 - 2381=6, 3.9/2384=2...(6) HB2 GLU 101 - HG3 GLU 75 OK 13 93 - 14 - 3.0/10950=4, 3.0/10950=4 HB2 GLN 81 - HG3 GLU 75 lone 9 95 - 9 - ~10597=1 HG3 GLN 19 - HG3 GLU 75 lone 3 92 - 4 - HG2 GLN 50 - HG3 GLU 75 lone 3 95 - 4 - 3.9/1400=1 HB3 LEU 17 - HG3 GLU 75 lone 3 99 - 3 - HB2 PRO 100 - HG3 GLU 75 lone 3 100 - 3 - HG2 GLU 56 - HG3 GLU 75 lone 3 99 - 3 - HB2 PHE 41 - HG3 GLU 75 lone 2 99 - 2 - Peak 2388 from cnoeabs.peaks (2.59, 2.59, 36.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 75 + HG3 GLU 75 OK 100 100 - 100 Peak 2389 from cnoeabs.peaks (7.94, 2.59, 36.10 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.95: * H VAL 76 + HG3 GLU 75 OK 95 100 - 95 - 5.0=85, 3.6/2355=33...(11) HE21 GLN 96 - HG3 GLU 75 OK 19 85 - 22 - 2356/3.8=4, 2382/1.8=4...(8) H GLN 96 - HG3 GLU 75 OK 19 84 - 22 - 2382/1.8=4, 2356/3.8=4...(6) HD22 ASN 85 - HG3 GLU 75 lone 5 73 - 7 - 2356/3.8=2, 2382/1.8=1 Peak 2390 from cnoeabs.peaks (7.94, 3.52, 66.60 ppm; 3.74 A): 1 out of 8 assignments used, quality = 1.00: * H VAL 76 + HA VAL 76 OK 100 100 - 100 - 3.0=100 H VAL 76 - HA THR 74 OK 41 84 - 49 - 7072/3.6=10, 7078=9...(18) HE21 GLN 96 - HA VAL 76 OK 25 85 - 30 - 2400/3.0=5, 2406/3.2=4...(13) H GLN 96 - HA VAL 76 OK 19 84 - 23 - 2400/3.0=4, 2406/3.2=3...(9) H GLN 96 - HA THR 74 lone 5 64 - 7 - 7203/3.6=3 HE21 GLN 96 - HA THR 74 lone 4 66 - 6 - 7065/3.6=2 HD22 ASN 85 - HA VAL 76 lone 3 73 - 4 - HD22 ASN 85 - HA THR 74 lone 1 55 - 2 - Peak 2391 from cnoeabs.peaks (3.52, 3.52, 66.60 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 76 + HA VAL 76 OK 100 100 - 100 HA THR 74 + HA THR 74 OK 66 66 - 100 Peak 2392 from cnoeabs.peaks (1.85, 3.52, 66.60 ppm; 3.69 A): 2 out of 24 assignments used, quality = 1.00: * HB VAL 76 + HA VAL 76 OK 100 100 - 100 - 3.0=100 HB3 LEU 12 + HA VAL 76 OK 52 95 - 55 - ~9952=8, ~8072=8...(21) HB VAL 76 - HA THR 74 OK 45 84 - 54 - 2401=10, 2.1/2393=9...(23) HB3 GLU 56 - HA VAL 76 OK 24 98 - 24 - 1720=3, 4.3/9923=3...(13) HB3 GLN 96 - HA VAL 76 OK 24 82 - 29 - 3.0/2398=3, 2651/3.0=3...(14) HB3 GLN 86 - HA VAL 76 OK 19 97 - 20 - 7079/3.0=2, 7091/3.6=1...(7) HB2 LEU 17 - HA VAL 76 OK 17 98 - 18 - 2408/3.2=2, ~10211=2...(7) HB2 GLN 89 - HA VAL 76 OK 14 98 - 15 - 3499/3.6=3, 7079/3.0=1...(4) HB3 GLU 56 - HA THR 74 OK 11 79 - 14 - 1720=2, 4.3/9923=2...(5) HB3 LEU 12 - HA THR 74 OK 10 75 - 14 - ~9908=3, 213/4.4=2...(4) HB3 GLU 110 - HA VAL 76 lone 8 95 - 9 - 7091/3.6=2, 3.6/2395=1 HB VAL 103 - HA VAL 76 lone 8 87 - 9 - ~10728=2, 2900/3.6=1, 4.0/2395=1 HB3 GLN 86 - HA THR 74 lone 5 78 - 6 - 3343/3.6=1 HB VAL 29 - HA VAL 76 lone 5 73 - 6 - HB2 LEU 17 - HA THR 74 lone 4 79 - 5 - HB ILE 67 - HA VAL 76 lone 3 70 - 5 - HB ILE 67 - HA THR 74 lone 3 52 - 6 - HB VAL 29 - HA THR 74 lone 3 55 - 6 - HB3 GLU 110 - HA THR 74 lone 3 75 - 4 - HB2 GLN 89 - HA THR 74 lone 3 79 - 3 - HB3 ARG 44 - HA VAL 76 lone 2 59 - 4 - 3.9/6524=1 HB3 GLN 96 - HA THR 74 lone 2 63 - 4 - HB VAL 103 - HA THR 74 lone 2 67 - 3 - HB3 ARG 44 - HA THR 74 lone 1 43 - 2 - Peak 2393 from cnoeabs.peaks (0.29, 3.52, 66.60 ppm; 2.97 A): 3 out of 6 assignments used, quality = 0.96: * QG2 VAL 76 + HA VAL 76 OK 90 100 - 90 - 3.2=80, 7080/3.0=15...(12) QG2 VAL 76 + HA THR 74 OK 38 84 - 45 - 2407=10, 11257/3.6=5...(16) QG1 VAL 21 + HA VAL 76 OK 31 96 - 32 - 2403/3.0=5, 7092/3.6=5...(11) QG1 VAL 21 - HA THR 74 poor 10 77 - 13 - 8865/9907=2, 9904/4.4=1...(5) QD2 LEU 55 - HA VAL 76 poor 8 63 - 13 - 2407=2, 7092/3.6=2...(4) QD2 LEU 55 - HA THR 74 lone 3 47 - 7 - Peak 2394 from cnoeabs.peaks (0.94, 3.52, 66.60 ppm; 2.92 A): 2 out of 14 assignments used, quality = 0.95: * QG1 VAL 76 + HA VAL 76 OK 88 100 - 88 - 3.2=76, 2.1/2393=15...(13) QG2 THR 74 + HA THR 74 OK 58 71 - 82 - 3.2=75, 7048/3.0=7...(9) QG1 VAL 76 - HA THR 74 OK 33 84 - 40 - 2.1/2393=6, 2413=6...(14) QG2 THR 74 - HA VAL 76 OK 33 91 - 36 - 2413=6, 2412/3.0=4...(15) QG1 VAL 14 - HA VAL 76 OK 32 100 - 32 - ~10854=4, 2404/3.0=4...(15) HG3 LYS 52 - HA VAL 76 OK 21 100 - 21 - 2404/3.0=3, 2410/3.2=2...(7) HG13 ILE 28 - HA VAL 76 OK 12 98 - 12 - ~8500=2, 2404/3.0=1, 2410/3.2=1 QG1 VAL 14 - HA THR 74 poor 8 83 - 10 - 7048/3.0=1, 9906/4.4=1, ~8815=1 HG13 ILE 28 - HA THR 74 poor 8 79 - 11 - 2343/3.0=2, ~8500=1 HB2 LEU 15 - HA VAL 76 lone 8 96 - 9 - 4.0/9924=1 HG3 LYS 52 - HA THR 74 lone 8 84 - 10 - 9906/4.4=2, 7048/3.0=1 QG1 VAL 25 - HA VAL 76 lone 6 70 - 8 - 8947/3.2=1 HB2 LEU 15 - HA THR 74 lone 4 76 - 5 - QG1 VAL 25 - HA THR 74 lone 2 52 - 4 - Peak 2395 from cnoeabs.peaks (8.35, 3.52, 66.60 ppm; 3.81 A): 1 out of 12 assignments used, quality = 1.00: * H ILE 77 + HA VAL 76 OK 100 100 - 100 - 3.6=100 H ALA 73 - HA VAL 76 OK 44 70 - 63 - ~2325=9, 2405/3.0=7...(20) H ILE 77 - HA THR 74 OK 43 84 - 51 - 7090=8, 4.0/9907=7...(18) H ALA 73 - HA THR 74 OK 28 52 - 54 - 7036/3.0=10, 2.9/9892=8...(15) H GLU 110 - HA VAL 76 OK 15 99 - 15 - 2405/3.0=2, 2411/3.2=2...(5) H VAL 103 - HA VAL 76 OK 13 82 - 16 - 2411/3.2=3, 2405/3.0=3...(6) H GLU 110 - HA THR 74 OK 10 82 - 12 - 7043/3.0=2, 8486/3.0=2 H GLN 89 - HA VAL 76 poor 9 88 - 10 - 2405/3.0=2, 7082/3.0=1...(4) H ASP 53 - HA VAL 76 poor 7 61 - 12 - 4.7/9950=2, 2405/3.0=1...(6) H VAL 103 - HA THR 74 lone 6 63 - 9 - 8486/3.0=2, 7043/3.0=2 H ASP 53 - HA THR 74 poor 5 45 - 11 - 6674/3.0=3, 8486/3.0=2...(4) H GLN 89 - HA THR 74 lone 2 68 - 3 - Peak 2396 from cnoeabs.peaks (8.16, 3.52, 66.60 ppm; 4.01 A): 5 out of 16 assignments used, quality = 0.80: * H PHE 79 + HA VAL 76 OK 56 100 - 56 - 7135=17, 10497/4.8=10...(10) H PHE 79 + HA THR 74 OK 25 84 - 30 - 7135=7, 4.6/7152=4...(9) H LEU 70 + HA THR 74 OK 19 78 - 24 - 9897/4.4=7, 9830/8502=4...(7) HE3 TRP 42 + HA VAL 76 OK 16 100 - 16 - 5.1/10713=3, 10505/3.2=3...(4) H PHE 10 + HA VAL 76 OK 13 97 - 13 - 4.5/9922=3, 10497/4.8=2...(4) H LEU 109 - HA VAL 76 poor 10 71 - 14 - 7135=3, 7136/3.6=3...(5) H LEU 70 - HA VAL 76 lone 9 97 - 10 - 9830/8502=1 H PHE 10 - HA THR 74 poor 9 78 - 11 - 9897/4.4=2, 8707/3.2=2 HE3 TRP 42 - HA THR 74 lone 7 84 - 8 - 5.1/10713=1 H VAL 6 - HA VAL 76 lone 6 94 - 7 - 7135=1, 10497/4.8=1, 10505/3.2=1 H VAL 29 - HA VAL 76 lone 6 68 - 9 - 6371/3.2=2 H LEU 109 - HA THR 74 poor 6 53 - 11 - 7135=2 H VAL 29 - HA THR 74 poor 6 50 - 11 - 9897/4.4=3, 6371/3.2=2 H VAL 6 - HA THR 74 lone 4 74 - 5 - H HIS 111 - HA VAL 76 lone 3 85 - 4 - 4.6/2395=1 H HIS 111 - HA THR 74 lone 2 66 - 2 - Peak 2397 from cnoeabs.peaks (3.79, 3.52, 66.60 ppm; 3.77 A): 4 out of 22 assignments used, quality = 0.93: * HB2 PHE 79 + HA VAL 76 OK 59 100 - 59 - 1.8/2398=13, 2501=12...(14) HA ALA 73 + HA VAL 76 OK 57 90 - 64 - 2325/3.0=15, 9903/3.2=15...(17) HA ALA 73 + HA THR 74 OK 38 70 - 55 - ~2331=11, ~7045=10...(15) HA TRP 80 + HA VAL 76 OK 36 94 - 39 - 2.9/7152=14, 11103/3.2=7...(10) HB2 PHE 79 - HA THR 74 OK 23 84 - 28 - 2501=5, 1.8/2398=5...(9) HB3 TRP 16 - HA VAL 76 OK 22 99 - 22 - 8834/3.2=4, 6.4/10880=4...(7) HA LYS 84 - HA VAL 76 OK 16 96 - 17 - 2399/3.0=2, 2.9/9920=2...(6) HA TRP 80 - HA THR 74 OK 11 74 - 15 - 2.9/7152=5, 10980/3.6=2...(4) HA LYS 98 - HA VAL 76 OK 11 90 - 13 - 9960/3.2=3, 2399/3.0=2...(5) HA LYS 84 - HA THR 74 OK 11 76 - 14 - 7044/3.0=2, 2329/4.4=2...(4) HB2 SER 105 - HA VAL 76 OK 10 90 - 11 - 2399/3.0=1, 9960/3.2=1...(5) HB3 SER 105 - HA VAL 76 poor 10 88 - 11 - 2399/3.0=1, 9960/3.2=1...(5) HB3 TRP 16 - HA THR 74 poor 9 80 - 11 - 8834/3.2=2, 6.4/10880=2...(4) HA3 GLY 97 - HA VAL 76 lone 6 91 - 7 - ~7231=2, 1.8/2398=1 HA ARG 44 - HA VAL 76 lone 4 92 - 5 - 3.0/6524=2 HA LYS 98 - HA THR 74 lone 4 70 - 6 - 2329/4.4=1 HB2 SER 105 - HA THR 74 lone 3 70 - 4 - HB3 SER 105 - HA THR 74 lone 3 68 - 4 - HA ARG 44 - HA THR 74 lone 2 72 - 3 - 3.0/6529=1 HD3 PRO 35 - HA VAL 76 lone 1 61 - 2 - HA3 GLY 97 - HA THR 74 lone 1 71 - 2 - HD3 PRO 35 - HA THR 74 lone 1 45 - 1 - Peak 2398 from cnoeabs.peaks (3.67, 3.52, 66.60 ppm; 3.59 A): 5 out of 22 assignments used, quality = 0.76: * HB3 PHE 79 + HA VAL 76 OK 52 100 - 52 - 2510=10, 1.8/2501=10...(16) HB3 PHE 79 + HA THR 74 OK 18 84 - 22 - 1.8/2501=4, 2510=4...(6) HA GLN 96 + HA VAL 76 OK 16 79 - 21 - 3.0/2390=3, 2631/3.0=2...(11) HA LEU 83 + HA VAL 76 OK 16 92 - 17 - ~11257=2, ~7072=2...(7) HA LEU 83 + HA THR 74 OK 14 72 - 19 - 10525/3.6=3, ~7049=2...(9) HA2 GLY 97 - HA VAL 76 lone 5 100 - 5 - ~7231=1 HB3 SER 9 - HA VAL 76 lone 5 94 - 5 - 4.3/2396=1 HB2 SER 9 - HA VAL 76 lone 4 92 - 5 - 4.3/2396=1 HA GLN 50 - HA VAL 76 lone 3 73 - 4 - 3.6/9920=1 HB3 SER 9 - HA THR 74 lone 3 74 - 4 - HB2 SER 9 - HA THR 74 lone 3 72 - 4 - HB3 SER 38 - HA VAL 76 lone 3 70 - 4 - HA GLN 96 - HA THR 74 lone 2 60 - 4 - HA GLN 50 - HA THR 74 lone 2 55 - 4 - HB3 SER 34 - HA VAL 76 lone 2 97 - 2 - HA GLU 63 - HA VAL 76 lone 2 100 - 2 - HB3 SER 38 - HA THR 74 lone 2 52 - 3 - HD2 PRO 35 - HA VAL 76 lone 2 79 - 2 - HA GLU 63 - HA THR 74 lone 1 83 - 2 - HA2 GLY 97 - HA THR 74 lone 1 84 - 2 - HB3 SER 34 - HA THR 74 lone 1 78 - 1 - HD2 PRO 35 - HA THR 74 lone 1 60 - 1 - Peak 2399 from cnoeabs.peaks (3.81, 1.85, 31.40 ppm; 3.66 A): 6 out of 9 assignments used, quality = 0.90: * HA ALA 73 + HB VAL 76 OK 71 100 - 71 - 9903/2.1=19, 2326=17...(18) HB2 PHE 79 + HB VAL 76 OK 40 90 - 45 - 2501/3.0=8, 9960/2.1=7...(12) HA LYS 84 + HB VAL 76 OK 18 100 - 18 - 9960/2.1=3, 7069/4.0=2...(7) HA LYS 98 + HB VAL 76 OK 15 100 - 15 - 9960/2.1=4, 3.7/9951=2...(6) HB2 SER 105 + HB VAL 76 OK 11 100 - 11 - 9960/2.1=2, 10836/2.1=1...(4) HB3 SER 105 + HB VAL 76 OK 11 100 - 11 - 9960/2.1=2, 10836/2.1=1...(4) HB3 TRP 16 - HB VAL 76 poor 9 71 - 13 - 8834/2.1=3, ~8832=3...(5) HA3 GLY 32 - HB VAL 76 lone 2 88 - 2 - HB3 SER 107 - HB VAL 76 lone 1 63 - 1 - Peak 2400 from cnoeabs.peaks (7.94, 1.85, 31.40 ppm; 3.50 A): 3 out of 4 assignments used, quality = 0.93: * H VAL 76 + HB VAL 76 OK 89 100 - 89 - 4.0=69, 7080/2.1=25...(14) HE21 GLN 96 + HB VAL 76 OK 20 85 - 23 - 2406/2.1=5, 2412/2.1=3...(7) H GLN 96 + HB VAL 76 OK 19 84 - 22 - 2406/2.1=4, 7208=3...(8) HD22 ASN 85 - HB VAL 76 lone 2 73 - 3 - Peak 2401 from cnoeabs.peaks (3.52, 1.85, 31.40 ppm; 3.87 A): 2 out of 6 assignments used, quality = 1.00: * HA VAL 76 + HB VAL 76 OK 100 100 - 100 - 3.0=100 HA THR 74 + HB VAL 76 OK 47 85 - 55 - 2393/2.1=9, 2392=6...(24) HD2 PRO 43 - HB VAL 76 OK 23 99 - 23 - 2407/2.1=3, 7090/4.4=3...(11) HA GLU 56 - HB VAL 76 OK 20 85 - 23 - 1706=3, 3.6/6736=2...(10) HA PRO 43 - HB VAL 76 OK 17 100 - 17 - 2407/2.1=3, 7090/4.4=3...(9) HB2 SER 38 - HB VAL 76 lone 2 73 - 3 - Peak 2402 from cnoeabs.peaks (1.85, 1.85, 31.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 76 + HB VAL 76 OK 100 100 - 100 Peak 2403 from cnoeabs.peaks (0.29, 1.85, 31.40 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 76 + HB VAL 76 OK 100 100 - 100 - 2.1=100 QG1 VAL 21 - HB VAL 76 OK 33 96 - 34 - 2415/2.1=6, ~8500=6...(9) QD2 LEU 55 - HB VAL 76 poor 8 63 - 13 - 2408=2, 2415/2.1=1...(4) Peak 2404 from cnoeabs.peaks (0.94, 1.85, 31.40 ppm; 3.14 A): 1 out of 7 assignments used, quality = 1.00: * QG1 VAL 76 + HB VAL 76 OK 100 100 - 100 - 2.1=100 QG1 VAL 14 - HB VAL 76 OK 40 100 - 41 - 2.1/8091=8, ~10854=8...(15) QG2 THR 74 - HB VAL 76 OK 34 91 - 38 - 2415/2.1=6, 2414=6...(17) HG3 LYS 52 - HB VAL 76 OK 29 100 - 29 - 2410/2.1=3, 2.9/9951=3...(12) HG13 ILE 28 - HB VAL 76 OK 16 98 - 17 - ~8500=3, 2410/2.1=2...(6) HB2 LEU 15 - HB VAL 76 OK 10 96 - 11 - 2410/2.1=1, ~382=1 QG1 VAL 25 - HB VAL 76 poor 8 70 - 12 - 8947/2.1=2, 2.1/10087=1...(4) Peak 2405 from cnoeabs.peaks (8.35, 1.85, 31.40 ppm; 3.69 A): 5 out of 6 assignments used, quality = 0.93: * H ILE 77 + HB VAL 76 OK 79 100 - 79 - 4.4=58, 7092/2.1=16...(9) H ALA 73 + HB VAL 76 OK 43 70 - 62 - 3.0/2399=11, ~9903=9...(19) H VAL 103 + HB VAL 76 OK 19 82 - 23 - 2411/2.1=4, 4.3/10208=3...(9) H GLU 110 + HB VAL 76 OK 15 99 - 15 - 2411/2.1=2, 7365=2...(5) H GLN 89 + HB VAL 76 OK 15 88 - 17 - 7577=2, 2.9/3492=2...(11) H ASP 53 - HB VAL 76 poor 8 61 - 14 - 4.7/9951=3, 4.8/2404=2...(5) Peak 2406 from cnoeabs.peaks (7.94, 0.29, 21.33 ppm; 3.25 A): 3 out of 8 assignments used, quality = 0.89: * H VAL 76 + QG2 VAL 76 OK 84 100 - 84 - 3.9=58, 2400/2.1=20...(15) HE21 GLN 96 + QG2 VAL 76 OK 18 85 - 21 - 2400/2.1=4, 2412/2.1=3...(8) H GLN 96 + QG2 VAL 76 OK 15 84 - 18 - 2400/2.1=4, 2412/2.1=2...(5) H GLN 96 - QD2 LEU 55 poor 7 46 - 15 - 7207/2.1=2, 3.0/1659=2...(7) H VAL 76 - QD2 LEU 55 lone 6 63 - 10 - 7080=2, 4.6/7092=1...(4) HE21 GLN 96 - QD2 LEU 55 lone 2 47 - 4 - HD22 ASN 85 - QG2 VAL 76 lone 2 73 - 2 - HD22 ASN 85 - QD2 LEU 55 lone 0 39 - 1 - Peak 2407 from cnoeabs.peaks (3.52, 0.29, 21.33 ppm; 2.98 A): 2 out of 12 assignments used, quality = 0.94: * HA VAL 76 + QG2 VAL 76 OK 91 100 - 91 - 3.2=81, 3.0/7080=15...(12) HA THR 74 + QG2 VAL 76 OK 39 85 - 46 - 2393=10, 3.6/11257=5...(16) HD2 PRO 43 - QG2 VAL 76 OK 15 99 - 16 - 2401/2.1=2, 2413/2.1=2...(4) HA PRO 43 - QG2 VAL 76 OK 13 100 - 13 - 2401/2.1=2, 7090/4.2=2 HA GLU 56 - QD2 LEU 55 OK 11 47 - 23 - ~6720=4, 3.0/6721=3...(10) HA GLU 56 - QG2 VAL 76 poor 9 85 - 10 - 2401/2.1=2, 2413/2.1=1 HA VAL 76 - QD2 LEU 55 poor 8 63 - 13 - 2393=2, 3.6/7092=2...(4) HA THR 74 - QD2 LEU 55 lone 3 47 - 7 - HA PRO 43 - QD2 LEU 55 lone 3 62 - 5 - HD2 PRO 43 - QD2 LEU 55 lone 2 61 - 3 - HB2 SER 38 - QG2 VAL 76 lone 2 73 - 3 - HB2 SER 38 - QD2 LEU 55 lone 1 39 - 3 - Peak 2408 from cnoeabs.peaks (1.85, 0.29, 21.33 ppm; 2.94 A): 2 out of 24 assignments used, quality = 1.00: * HB VAL 76 + QG2 VAL 76 OK 100 100 - 100 - 2.1=100 HB3 LEU 12 + QG2 VAL 76 OK 46 95 - 49 - 3.1/8072=16, ~9952=6...(19) HB2 LEU 17 - QG2 VAL 76 OK 18 98 - 18 - 3.1/10211=4, 2414/2.1=2...(6) HB3 GLN 96 - QG2 VAL 76 OK 13 82 - 16 - 4.0/2406=2, 4.6/2406=2...(7) HB3 GLU 56 - QG2 VAL 76 OK 13 98 - 13 - 1720/3.2=1, 2414/2.1=1...(4) HB3 GLN 86 - QG2 VAL 76 OK 12 97 - 13 - 2414/2.1=1, ~9963=1...(4) HB ILE 67 - QD2 LEU 55 OK 11 37 - 31 - ~8426=3, ~9753=3...(11) HB2 GLN 89 - QG2 VAL 76 lone 9 98 - 9 - 3499/4.2=1, 2414/2.1=1 HB3 GLU 56 - QD2 LEU 55 poor 9 58 - 16 - 1719/4.7=5, ~9517=3...(6) HB VAL 76 - QD2 LEU 55 poor 8 63 - 13 - 2403=3, 2.1/2415=1...(4) HB VAL 103 - QG2 VAL 76 lone 7 87 - 9 - 4.0/2411=2 HB3 GLN 96 - QD2 LEU 55 poor 6 45 - 14 - 2653/2.1=1, 3.0/1659=1, ~1658=1 HB3 GLU 110 - QG2 VAL 76 lone 6 95 - 6 - 3.6/2411=1 HB3 LEU 12 - QD2 LEU 55 lone 6 55 - 10 - 3.1/8072=3, 3.1/8071=1 HB VAL 29 - QG2 VAL 76 lone 3 73 - 4 - HB ILE 67 - QG2 VAL 76 lone 3 70 - 4 - HB2 LEU 17 - QD2 LEU 55 lone 3 58 - 4 - HB VAL 103 - QD2 LEU 55 lone 2 48 - 4 - HB3 GLU 110 - QD2 LEU 55 lone 1 55 - 3 - 6724/4.7=1 HB3 GLN 86 - QD2 LEU 55 lone 1 58 - 2 - HB3 ARG 44 - QG2 VAL 76 lone 1 59 - 1 - HB2 GLN 89 - QD2 LEU 55 lone 1 58 - 1 - HB VAL 29 - QD2 LEU 55 lone 1 39 - 1 - HB3 ARG 44 - QD2 LEU 55 lone 1 30 - 2 - Peak 2409 from cnoeabs.peaks (0.29, 0.29, 21.33 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 76 + QG2 VAL 76 OK 100 100 - 100 QD2 LEU 55 - QD2 LEU 55 OK 33 33 - 100 Peak 2410 from cnoeabs.peaks (0.94, 0.29, 21.33 ppm; 2.66 A): 1 out of 14 assignments used, quality = 1.00: * QG1 VAL 76 + QG2 VAL 76 OK 100 100 - 100 - 2.1=100 QG1 VAL 14 - QG2 VAL 76 OK 36 100 - 37 - 2.1/10854=12, 2404/2.1=4...(13) QG2 THR 74 - QG2 VAL 76 OK 31 91 - 35 - 2415=8, 3.2/2393=4...(12) HG3 LYS 52 - QG2 VAL 76 OK 23 100 - 23 - 2404/2.1=3, 1.8/10927=2...(9) HG3 LYS 52 - QD2 LEU 55 OK 17 63 - 28 - 10433/2.1=5, ~10432=3...(9) HG13 ILE 28 - QG2 VAL 76 OK 13 98 - 14 - 3.2/8141=2, ~8500=2, 2404/2.1=2 HB2 LEU 15 - QD2 LEU 55 OK 10 56 - 18 - 378/2.1=2, 3.1/8351=2...(7) HB2 LEU 15 - QG2 VAL 76 lone 10 96 - 10 - 4.0/9965=1, 2404/2.1=1 QG1 VAL 25 - QG2 VAL 76 poor 8 70 - 11 - 2.1/8071=1 QG1 VAL 76 - QD2 LEU 55 poor 7 63 - 12 - 2415=2, 2.1/2403=1 QG1 VAL 25 - QD2 LEU 55 poor 7 37 - 18 - 2.1/8071=3, 8947=3...(6) HG13 ILE 28 - QD2 LEU 55 lone 5 58 - 9 - QG1 VAL 14 - QD2 LEU 55 lone 4 62 - 7 - ~10852=1 QG2 THR 74 - QD2 LEU 55 lone 2 52 - 4 - Peak 2411 from cnoeabs.peaks (8.35, 0.29, 21.33 ppm; 3.75 A): 2 out of 12 assignments used, quality = 0.95: * H ILE 77 + QG2 VAL 76 OK 90 100 - 90 - 4.2=69, 7089/3.9=16...(11) H ALA 73 + QG2 VAL 76 OK 48 70 - 70 - 3.0/9903=17, 3.6/9883=12...(19) H VAL 103 - QG2 VAL 76 OK 30 82 - 37 - 4.3/8505=16...(6) H ILE 77 - QD2 LEU 55 OK 19 63 - 30 - 7092=5, 3.0/8511=4...(13) H GLU 110 - QG2 VAL 76 OK 17 99 - 17 - 2405/2.1=3, 2417/2.1=2...(5) H GLN 89 - QG2 VAL 76 OK 11 88 - 12 - 2405/2.1=3, 2417/2.1=1 H ASP 53 - QG2 VAL 76 poor 10 61 - 16 - 4.7/9955=2, 4.8/10927=2...(5) H ASP 53 - QD2 LEU 55 poor 4 32 - 14 - 6674/4.5=4, 6657/3.9=2...(5) H ALA 73 - QD2 LEU 55 lone 3 37 - 9 - H GLU 110 - QD2 LEU 55 lone 3 61 - 5 - H VAL 103 - QD2 LEU 55 lone 3 45 - 6 - 4.3/8505=1, 4.3/10211=1 H GLN 89 - QD2 LEU 55 lone 2 49 - 3 - Peak 2412 from cnoeabs.peaks (7.94, 0.94, 21.61 ppm; 3.82 A): 2 out of 8 assignments used, quality = 0.99: * H VAL 76 + QG1 VAL 76 OK 99 100 - 99 - 3.9=94, 7080/2.1=29...(15) H VAL 76 + QG2 THR 74 OK 47 90 - 52 - 3.6/9938=9, 7081=9...(15) HE21 GLN 96 - QG1 VAL 76 OK 23 85 - 27 - 2400/2.1=6, 2406/2.1=6...(8) H GLN 96 - QG1 VAL 76 OK 19 84 - 23 - 2400/2.1=6, 2406/2.1=5...(7) H GLN 96 - QG2 THR 74 lone 6 70 - 8 - 7203/4.2=3 HE21 GLN 96 - QG2 THR 74 lone 4 72 - 6 - 7065/4.2=1 HD22 ASN 85 - QG1 VAL 76 lone 3 73 - 4 - HD22 ASN 85 - QG2 THR 74 lone 2 60 - 3 - Peak 2413 from cnoeabs.peaks (3.52, 0.94, 21.61 ppm; 2.96 A): 2 out of 12 assignments used, quality = 0.96: * HA VAL 76 + QG1 VAL 76 OK 90 100 - 90 - 3.2=79, 2393/2.1=15...(12) HA THR 74 + QG2 THR 74 OK 61 72 - 85 - 3.2=78, 3.0/7048=7...(8) HA THR 74 - QG1 VAL 76 OK 34 85 - 40 - 2393/2.1=6, 2394=5...(14) HA VAL 76 - QG2 THR 74 OK 32 90 - 36 - 2394=5, 3.0/2412=4...(15) HD2 PRO 43 - QG1 VAL 76 OK 15 99 - 15 - 2407/2.1=2, 2401/2.1=2...(5) HA PRO 43 - QG1 VAL 76 OK 12 100 - 12 - 2407/2.1=2, 2.3/9956=2...(4) HA GLU 56 - QG1 VAL 76 OK 11 85 - 12 - 2401/2.1=2, 4.0/9515=2...(4) HD2 PRO 43 - QG2 THR 74 lone 9 88 - 10 - 2341/2.1=1 HA PRO 43 - QG2 THR 74 lone 5 90 - 6 - 2.3/9956=1 HA GLU 56 - QG2 THR 74 lone 4 72 - 5 - HB2 SER 38 - QG1 VAL 76 lone 2 73 - 2 - HB2 SER 38 - QG2 THR 74 lone 1 60 - 2 - Peak 2414 from cnoeabs.peaks (1.85, 0.94, 21.61 ppm; 3.07 A): 2 out of 24 assignments used, quality = 1.00: * HB VAL 76 + QG1 VAL 76 OK 100 100 - 100 - 2.1=100 HB3 LEU 12 + QG1 VAL 76 OK 46 95 - 49 - ~8072=8, 3.1/8074=7...(20) HB VAL 76 - QG2 THR 74 OK 34 90 - 37 - 2404=7, 2.1/2415=6...(16) HB2 LEU 17 - QG1 VAL 76 OK 17 98 - 17 - 2408/2.1=2, ~10211=2...(7) HB3 GLU 56 - QG1 VAL 76 OK 14 98 - 14 - 3.0/9515=2, 2408/2.1=2 HB3 GLN 96 - QG1 VAL 76 OK 13 82 - 16 - 2408/2.1=2, 2651/3.9=2...(8) HB3 GLN 86 - QG1 VAL 76 OK 12 97 - 13 - 2408/2.1=1, ~9963=1, 7079/3.9=1 HB2 GLN 89 - QG1 VAL 76 OK 10 98 - 10 - 3499/4.2=1, 2408/2.1=1 HB VAL 103 - QG1 VAL 76 lone 6 87 - 7 - 4.0/2417=1 HB3 LEU 12 - QG2 THR 74 lone 6 82 - 7 - 3.1/8074=2 HB3 GLU 110 - QG1 VAL 76 lone 6 95 - 6 - HB3 GLU 56 - QG2 THR 74 lone 5 85 - 6 - 3.0/9515=1 HB VAL 29 - QG1 VAL 76 lone 5 73 - 7 - 2.1/8500=2, 4.0/6371=2 HB3 GLN 86 - QG2 THR 74 lone 4 85 - 4 - HB VAL 29 - QG2 THR 74 lone 3 60 - 6 - 2.1/8500=1, 4.0/6371=1 HB ILE 67 - QG1 VAL 76 lone 3 70 - 5 - HB2 LEU 17 - QG2 THR 74 lone 3 85 - 4 - HB2 GLN 89 - QG2 THR 74 lone 2 85 - 3 - HB ILE 67 - QG2 THR 74 lone 2 57 - 4 - HB3 GLN 96 - QG2 THR 74 lone 2 69 - 2 - HB3 GLU 110 - QG2 THR 74 lone 2 82 - 2 - HB VAL 103 - QG2 THR 74 lone 1 73 - 2 - HB3 ARG 44 - QG1 VAL 76 lone 1 59 - 2 - HB3 ARG 44 - QG2 THR 74 lone 0 48 - 1 - Peak 2415 from cnoeabs.peaks (0.29, 0.94, 21.61 ppm; 2.70 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 76 + QG1 VAL 76 OK 100 100 - 100 - 2.1=100 QG1 VAL 21 - QG1 VAL 76 OK 34 96 - 35 - 2.1/8500=11, 2403/2.1=6...(10) QG2 VAL 76 - QG2 THR 74 OK 30 90 - 34 - 2410=6, 2393/3.2=4...(13) QG1 VAL 21 - QG2 THR 74 poor 9 84 - 11 - 2.1/8500=3, 8865/9909=1, 8866=1 QD2 LEU 55 - QG1 VAL 76 poor 7 63 - 11 - 2403/2.1=1, 2410=1, 7092/4.2=1 QD2 LEU 55 - QG2 THR 74 lone 2 52 - 4 - Peak 2416 from cnoeabs.peaks (0.94, 0.94, 21.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 76 + QG1 VAL 76 OK 100 100 - 100 QG2 THR 74 + QG2 THR 74 OK 77 77 - 100 Peak 2417 from cnoeabs.peaks (8.35, 0.94, 21.61 ppm; 3.58 A): 3 out of 12 assignments used, quality = 0.94: * H ILE 77 + QG1 VAL 76 OK 83 100 - 83 - 4.2=60, 7092/2.1=15...(10) H ALA 73 + QG1 VAL 76 OK 41 70 - 60 - ~9903=9, 2405/2.1=8...(19) H ILE 77 + QG2 THR 74 OK 36 90 - 40 - 7093=6, 7086/3.2=5...(13) H ALA 73 - QG2 THR 74 OK 24 57 - 42 - 7036/4.0=7, 8486/2.1=7...(13) H VAL 103 - QG1 VAL 76 OK 18 82 - 22 - 4.3/10710=5, 2411/2.1=4...(7) H GLU 110 - QG1 VAL 76 OK 12 99 - 12 - 2405/2.1=3, 2411/2.1=2...(4) H ASP 53 - QG1 VAL 76 OK 11 61 - 17 - 4.8/10929=3, 3.6/1495=2...(8) H GLN 89 - QG1 VAL 76 poor 9 88 - 10 - 2405/2.1=3, 2411/2.1=1 H GLU 110 - QG2 THR 74 lone 7 88 - 8 - 8486/2.1=2, 7043/4.0=1 H VAL 103 - QG2 THR 74 lone 6 69 - 9 - 8486/2.1=2, 7043/4.0=1 H ASP 53 - QG2 THR 74 poor 6 50 - 12 - 7043/4.0=2, 8486/2.1=2 H GLN 89 - QG2 THR 74 lone 2 75 - 3 - Peak 2418 from cnoeabs.peaks (8.35, 3.40, 66.01 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: * H ILE 77 + HA ILE 77 OK 100 100 - 100 - 3.0=100 H GLU 110 - HA ILE 77 OK 31 99 - 32 - 2430/3.0=5, 2438/3.2=5...(10) H ALA 73 - HA ILE 77 OK 21 70 - 31 - 2430/3.0=5, 2462/3.9=5...(10) H VAL 103 - HA ILE 77 OK 12 82 - 14 - 2438/3.2=2, 2430/3.0=2...(8) H ASP 53 - HA ILE 77 OK 12 61 - 19 - 6674/3.6=3, 4.7/2422=3...(7) H GLN 89 - HA ILE 77 lone 8 88 - 9 - 2462/3.9=2, 2430/3.0=1...(5) Peak 2419 from cnoeabs.peaks (3.40, 3.40, 66.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 77 + HA ILE 77 OK 100 100 - 100 Peak 2420 from cnoeabs.peaks (1.46, 3.40, 66.01 ppm; 3.98 A): 1 out of 14 assignments used, quality = 1.00: * HB ILE 77 + HA ILE 77 OK 100 100 - 100 - 3.0=100 HB2 LEU 109 - HA ILE 77 OK 44 96 - 46 - 1.8/2423=5, 3010/3.0=5...(21) HG2 PRO 43 - HA ILE 77 OK 43 93 - 46 - 2.3/2424=8, 2440/3.2=5...(18) QB ALA 47 - HA ILE 77 OK 34 70 - 49 - 8309=11, 8304/3.9=10...(15) HB3 LEU 51 - HA ILE 77 OK 33 88 - 37 - 3.0/2428=7, 3.1/10910=6...(15) HB2 LEU 36 - HA ILE 77 OK 22 100 - 22 - 2440/3.2=2, 2464/3.9=2...(8) HG3 LYS 58 - HA ILE 77 OK 19 100 - 19 - 2440/3.2=2, 3.0/2423=2...(7) HG13 ILE 11 - HA ILE 77 OK 10 59 - 17 - ~8936=4, 2.1/8918=3...(4) QB ALA 57 - HA ILE 77 lone 9 92 - 10 - 9533/3.6=3, 7095/3.0=1 HD2 LYS 13 - HA ILE 77 lone 8 95 - 8 - HD3 LYS 13 - HA ILE 77 lone 8 95 - 8 - HG LEU 70 - HA ILE 77 lone 6 70 - 9 - QB ALA 45 - HA ILE 77 lone 5 100 - 5 - HG2 LYS 31 - HA ILE 77 lone 1 61 - 2 - Peak 2421 from cnoeabs.peaks (-0.33, 3.40, 66.01 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + HA ILE 77 OK 100 100 - 100 - 3.2=100 Peak 2422 from cnoeabs.peaks (0.50, 3.40, 66.01 ppm; 3.74 A): 2 out of 5 assignments used, quality = 0.96: * HG12 ILE 77 + HA ILE 77 OK 94 100 - 94 - 4.1=75, 2.1/2463=19...(19) QG2 VAL 14 + HA ILE 77 OK 41 100 - 41 - 7097/3.0=6, 8815/3.6=5...(13) QD2 LEU 51 - HA ILE 77 OK 35 88 - 40 - 10910=5, 3.9/2428=5...(14) HB2 LYS 52 - HA ILE 77 OK 27 82 - 33 - 2466/3.9=5, 2442/3.2=4...(12) HG3 LYS 98 - HA ILE 77 lone 8 85 - 10 - 7097/3.0=2, 2442/3.2=1...(4) Peak 2423 from cnoeabs.peaks (1.57, 3.40, 66.01 ppm; 3.88 A): 1 out of 14 assignments used, quality = 0.97: * HG13 ILE 77 + HA ILE 77 OK 97 100 - 97 - 4.1=84, 2.1/2463=20...(17) HB3 LEU 109 - HA ILE 77 OK 40 94 - 43 - 3018/3.0=5, 1.8/2420=5...(19) HB3 LEU 83 - HA ILE 77 OK 29 96 - 30 - 3.1/2424=5, 3.1/2424=4...(10) HB2 LEU 55 - HA ILE 77 OK 20 75 - 26 - 3.1/8511=4, 1662/3.6=3...(11) HG LEU 109 - HA ILE 77 OK 20 61 - 32 - 3.0/2420=4, 3.7/8310=3...(19) HB2 ARG 66 - HA ILE 77 OK 19 96 - 20 - 2457/3.2=4, 3.0/2428=4...(7) HG LEU 36 - HA ILE 77 OK 18 100 - 18 - 2435/3.0=2, 2443/3.2=2...(7) HB3 LYS 58 - HA ILE 77 OK 18 92 - 19 - 2457/3.2=3, 2455=2...(8) HB2 LEU 70 - HA ILE 77 lone 7 71 - 9 - HB3 LYS 13 - HA ILE 77 lone 6 82 - 7 - 4.0/2426=1 HG2 ARG 44 - HA ILE 77 lone 5 100 - 5 - HG3 ARG 44 - HA ILE 77 lone 5 100 - 5 - HG13 ILE 67 - HA ILE 77 lone 4 85 - 5 - QB ALA 62 - HA ILE 77 lone 4 100 - 4 - Peak 2424 from cnoeabs.peaks (0.58, 3.40, 66.01 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.98: * QD1 ILE 77 + HA ILE 77 OK 98 100 - 98 - 3.9=90, 2465/3.2=33...(22) HB2 PRO 43 - HA ILE 77 OK 44 100 - 45 - 2444/3.2=7, 2436/3.0=7...(17) QD1 LEU 83 - HA ILE 77 OK 35 96 - 36 - 2444/3.2=5, 2436/3.0=5...(13) QD2 LEU 83 - HA ILE 77 OK 29 88 - 33 - 2444/3.2=5, 2436/3.0=5...(12) Peak 2425 from cnoeabs.peaks (8.45, 3.40, 66.01 ppm; 4.94 A): 3 out of 7 assignments used, quality = 1.00: * H ASN 78 + HA ILE 77 OK 100 100 - 100 - 3.6=100 H THR 74 + HA ILE 77 OK 56 91 - 62 - ~9907=11, 7100/3.0=9...(18) H ALA 22 + HA ILE 77 OK 55 100 - 55 - 4.3/8118=23, 4.3/8870=21...(8) H TRP 48 - HA ILE 77 OK 38 59 - 65 - 3.6/8309=13, 3.0/8624=12...(16) H LEU 55 - HA ILE 77 OK 38 99 - 38 - 7110/3.2=8, 7100/3.0=6...(9) H ASP 82 - HA ILE 77 OK 21 99 - 22 - 10616/7153=4, 2445/3.2=3...(8) H HIS 7 - HA ILE 77 lone 6 91 - 6 - Peak 2426 from cnoeabs.peaks (8.88, 3.40, 66.01 ppm; 4.73 A): 3 out of 7 assignments used, quality = 0.83: * H TRP 80 + HA ILE 77 OK 74 100 - 75 - 7153=37, 3.6/2427=24...(10) H LEU 15 + HA ILE 77 OK 27 99 - 27 - 4.2/2422=6, 8820/3.6=5...(7) H ALA 24 + HA ILE 77 OK 10 61 - 16 - 4.4/8913=5, 4.7/10769=4...(4) H LYS 13 - HA ILE 77 poor 10 79 - 12 - 8792/4.1=2, 6123/3.0=1 H SER 105 - HA ILE 77 lone 5 94 - 6 - H GLU 101 - HA ILE 77 lone 5 81 - 7 - 2529/2427=2, 8881/8870=1 H ALA 64 - HA ILE 77 lone 3 70 - 5 - Peak 2427 from cnoeabs.peaks (3.24, 3.40, 66.01 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.58: * HB2 TRP 80 + HA ILE 77 OK 58 100 - 58 - 1.8/2538=29, 3.6/7153=29...(4) HD2 PRO 100 - HA ILE 77 poor 9 81 - 11 - 11272/8118=3...(4) Peak 2428 from cnoeabs.peaks (3.47, 3.40, 66.01 ppm; 3.88 A): 4 out of 6 assignments used, quality = 0.74: * HB3 TRP 80 + HA ILE 77 OK 53 100 - 53 - 1.8/2427=21, 3.6/7153=19...(6) HA LEU 51 + HA ILE 77 OK 27 100 - 27 - 3.9/10910=5, 3.9/10909=3...(11) HA ARG 66 + HA ILE 77 OK 15 96 - 15 - 3.0/2423=2, ~2457=2...(4) HA GLN 49 + HA ILE 77 OK 12 94 - 13 - 3.0/10817=6, 6692/3.6=1 HA ALA 95 - HA ILE 77 lone 9 100 - 9 - 11273/8118=2...(3) HB2 SER 38 - HA ILE 77 lone 4 96 - 4 - Peak 2429 from cnoeabs.peaks (3.54, 1.46, 37.28 ppm; 4.24 A): 4 out of 8 assignments used, quality = 0.97: HA VAL 76 + HB ILE 77 OK 61 85 - 71 - 9907/2.1=18, 3.6/2430=16...(18) HD2 PRO 43 + HB ILE 77 OK 61 96 - 64 - 3.0/2436=8, 9979/2.1=7...(26) * HA THR 74 + HB ILE 77 OK 61 100 - 61 - 9907/2.1=20, 2338=9...(16) HA TRP 48 + HB ILE 77 OK 46 65 - 70 - 8507/3.2=10, 3.0/2431=9...(23) HA PRO 43 - HB ILE 77 OK 43 77 - 56 - 2.3/2436=10, ~2444=6...(21) HA GLU 56 - HB ILE 77 OK 13 100 - 13 - 3.0/9512=2, 9979/2.1=1...(6) HA ILE 67 - HB ILE 77 OK 12 94 - 13 - 8507/3.2=2, 9979/2.1=1 HB3 TRP 60 - HB ILE 77 lone 3 75 - 4 - Peak 2430 from cnoeabs.peaks (8.35, 1.46, 37.28 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.96: * H ILE 77 + HB ILE 77 OK 96 100 - 96 - 3.9=88, 2438/2.1=17...(13) H GLU 110 - HB ILE 77 OK 32 99 - 33 - 7358=6, 2438/2.1=5...(10) H ALA 73 - HB ILE 77 OK 29 70 - 42 - 2438/2.1=5, 2462/3.2=5...(14) H VAL 103 - HB ILE 77 OK 12 82 - 15 - ~9981=2, 2438/2.1=2...(7) H ASP 53 - HB ILE 77 OK 11 61 - 18 - 4.7/2434=3, 2462/3.2=3...(8) H GLN 89 - HB ILE 77 lone 8 88 - 9 - 2462/3.2=2, 2438/2.1=1...(5) Peak 2431 from cnoeabs.peaks (3.40, 1.46, 37.28 ppm; 4.68 A): 3 out of 3 assignments used, quality = 1.00: * HA ILE 77 + HB ILE 77 OK 100 100 - 100 - 3.0=100 HB3 TRP 48 + HB ILE 77 OK 77 100 - 77 - 9322/3.2=17, ~8509=14...(16) HB3 PHE 40 + HB ILE 77 OK 55 100 - 55 - 2439/2.1=9, 2447/3.0=7...(17) Peak 2432 from cnoeabs.peaks (1.46, 1.46, 37.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 77 + HB ILE 77 OK 100 100 - 100 Peak 2433 from cnoeabs.peaks (-0.33, 1.46, 37.28 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + HB ILE 77 OK 100 100 - 100 - 2.1=100 Peak 2434 from cnoeabs.peaks (0.50, 1.46, 37.28 ppm; 4.60 A): 3 out of 5 assignments used, quality = 1.00: * HG12 ILE 77 + HB ILE 77 OK 100 100 - 100 - 3.0=100 QG2 VAL 14 + HB ILE 77 OK 48 100 - 48 - 2442/2.1=8, 2422/3.0=8...(14) HB2 LYS 52 + HB ILE 77 OK 47 82 - 57 - ~10789=7, 2442/2.1=7...(21) QD2 LEU 51 - HB ILE 77 OK 45 88 - 51 - 10910/3.0=8, 2442/2.1=6...(21) HG3 LYS 98 - HB ILE 77 OK 13 85 - 15 - 2442/2.1=2, 2466/3.2=2...(5) Peak 2435 from cnoeabs.peaks (1.57, 1.46, 37.28 ppm; 4.06 A): 3 out of 14 assignments used, quality = 1.00: * HG13 ILE 77 + HB ILE 77 OK 100 100 - 100 - 3.0=100 HB3 LEU 109 + HB ILE 77 OK 51 94 - 54 - 2443/2.1=5, 3013=4...(25) HB3 LEU 83 + HB ILE 77 OK 46 96 - 48 - 3.1/2436=6, 10552/3.2=5...(21) HG LEU 36 - HB ILE 77 OK 35 100 - 35 - 2443/2.1=3, 2451/3.0=3...(18) HB3 LYS 58 - HB ILE 77 OK 30 92 - 33 - 2457/2.1=4, 1.8/1765=3...(13) HB2 LEU 55 - HB ILE 77 OK 30 75 - 39 - 2443/2.1=3, ~9972=3...(18) HG LEU 109 - HB ILE 77 OK 27 61 - 44 - 2.1/3029=4, 2.1/3037=4...(25) HB2 ARG 66 - HB ILE 77 OK 26 96 - 28 - 2457/2.1=5, 2467/3.2=2...(8) HB2 LEU 70 - HB ILE 77 OK 11 71 - 16 - ~8466=2, 2443/2.1=1, 2467/3.2=1 HG2 ARG 44 - HB ILE 77 lone 10 100 - 10 - 5.1/6527=1, 4.0/9251=1 HG3 ARG 44 - HB ILE 77 lone 10 100 - 10 - 5.1/6527=1, 4.0/9251=1 HG13 ILE 67 - HB ILE 77 lone 8 85 - 9 - HB3 LYS 13 - HB ILE 77 lone 8 82 - 9 - QB ALA 62 - HB ILE 77 lone 5 100 - 5 - Peak 2436 from cnoeabs.peaks (0.58, 1.46, 37.28 ppm; 3.77 A): 3 out of 4 assignments used, quality = 1.00: * QD1 ILE 77 + HB ILE 77 OK 100 100 - 100 - 3.2=100 HB2 PRO 43 + HB ILE 77 OK 60 100 - 60 - 2444/2.1=9, 2452/3.0=7...(25) QD1 LEU 83 + HB ILE 77 OK 45 96 - 48 - 2444/2.1=7, 2452/3.0=6...(23) QD2 LEU 83 - HB ILE 77 OK 42 88 - 47 - 2444/2.1=6, 2452/3.0=5...(24) Peak 2437 from cnoeabs.peaks (8.45, 1.46, 37.28 ppm; 4.47 A): 2 out of 7 assignments used, quality = 0.99: * H ASN 78 + HB ILE 77 OK 99 100 - 99 - 4.5=98, ~8516=22...(7) H THR 74 + HB ILE 77 OK 48 91 - 53 - ~9907=11, 2469/3.2=8...(13) H LEU 55 - HB ILE 77 OK 32 99 - 33 - 7110/2.1=7, 2469/3.2=5...(11) H TRP 48 - HB ILE 77 OK 28 59 - 47 - 4.0/2431=8, ~9319=8...(13) H ALA 22 - HB ILE 77 OK 25 100 - 25 - 4.3/8867=9, 2445/2.1=5...(5) H ASP 82 - HB ILE 77 OK 13 99 - 13 - 2445/2.1=3, ~9981=3...(5) H HIS 7 - HB ILE 77 lone 4 91 - 4 - Peak 2438 from cnoeabs.peaks (8.35, -0.33, 14.52 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.97: * H ILE 77 + QG2 ILE 77 OK 97 100 - 97 - 4.0=89, 5.0/2465=20...(16) H GLU 110 - QG2 ILE 77 OK 31 99 - 31 - 2430/2.1=6, 2418/3.2=5...(9) H ALA 73 - QG2 ILE 77 OK 30 70 - 43 - 2430/2.1=6, ~9978=5...(13) H VAL 103 - QG2 ILE 77 OK 14 82 - 16 - 3.0/9981=4, 2430/2.1=2...(7) H ASP 53 - QG2 ILE 77 OK 12 61 - 20 - 4.7/2442=3, 2462/3.2=3...(8) H GLN 89 - QG2 ILE 77 lone 8 88 - 9 - 2462/3.2=2, 2430/2.1=2...(5) Peak 2439 from cnoeabs.peaks (3.40, -0.33, 14.52 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 77 + QG2 ILE 77 OK 100 100 - 100 - 3.2=100 HB3 TRP 48 + QG2 ILE 77 OK 58 100 - 58 - 9322/3.2=10, ~8509=8...(19) HB3 PHE 40 - QG2 ILE 77 OK 37 100 - 37 - 2431/2.1=5, 2463/3.2=5...(16) Peak 2440 from cnoeabs.peaks (1.46, -0.33, 14.52 ppm; 3.32 A): 1 out of 14 assignments used, quality = 1.00: * HB ILE 77 + QG2 ILE 77 OK 100 100 - 100 - 2.1=100 HG2 PRO 43 - QG2 ILE 77 OK 42 93 - 45 - 2.3/2444=7, 2.3/9979=4...(21) HB2 LEU 109 - QG2 ILE 77 OK 34 96 - 36 - 1.8/2443=3, 2464/3.2=3...(19) HB3 LEU 51 - QG2 ILE 77 OK 24 88 - 28 - 3.1/2442=3, ~10910=2...(14) QB ALA 47 - QG2 ILE 77 OK 22 70 - 32 - 8304/3.2=8, 8309/3.2=5...(10) HB2 LEU 36 - QG2 ILE 77 OK 22 100 - 22 - 2464/3.2=2, 3.0/2443=2...(7) HG3 LYS 58 - QG2 ILE 77 OK 18 100 - 18 - 3.0/2457=2, 2464/3.2=2...(5) HG13 ILE 11 - QG2 ILE 77 poor 10 59 - 16 - 2.1/8936=6, ~8546=1...(4) QB ALA 57 - QG2 ILE 77 lone 7 92 - 8 - 9533/3.9=2 HD3 LYS 13 - QG2 ILE 77 lone 7 95 - 7 - HD2 LYS 13 - QG2 ILE 77 lone 7 95 - 7 - HG LEU 70 - QG2 ILE 77 lone 6 70 - 8 - QB ALA 45 - QG2 ILE 77 lone 5 100 - 5 - HG2 LYS 31 - QG2 ILE 77 lone 1 61 - 2 - Peak 2441 from cnoeabs.peaks (-0.33, -0.33, 14.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + QG2 ILE 77 OK 100 100 - 100 Peak 2442 from cnoeabs.peaks (0.50, -0.33, 14.52 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 77 + QG2 ILE 77 OK 100 100 - 100 - 3.1=100 QG2 VAL 14 - QG2 ILE 77 OK 39 100 - 39 - 2422/3.2=5, 7097/4.0=5...(13) HB2 LYS 52 - QG2 ILE 77 OK 34 82 - 42 - 2466/3.2=6, ~10789=5...(18) QD2 LEU 51 - QG2 ILE 77 OK 30 88 - 34 - 2422/3.2=5, 2434/2.1=4...(13) HG3 LYS 98 - QG2 ILE 77 poor 9 85 - 11 - 2466/3.2=1, 2434/2.1=1...(4) Peak 2443 from cnoeabs.peaks (1.57, -0.33, 14.52 ppm; 3.92 A): 2 out of 14 assignments used, quality = 1.00: * HG13 ILE 77 + QG2 ILE 77 OK 100 100 - 100 - 3.1=100 HB3 LEU 83 + QG2 ILE 77 OK 45 96 - 47 - 3.1/2444=6, 3.1/2444=5...(21) HB3 LEU 109 - QG2 ILE 77 OK 45 94 - 48 - 1.8/2440=5, 3013/2.1=5...(23) HG LEU 36 - QG2 ILE 77 OK 29 100 - 29 - 2435/2.1=3, 2467/3.2=3...(14) HB2 LEU 55 - QG2 ILE 77 OK 29 75 - 38 - 3.1/9972=5, 4.0/7110=4...(16) HB2 ARG 66 - QG2 ILE 77 OK 26 96 - 27 - 2457=5, 2467/3.2=2...(10) HB3 LYS 58 - QG2 ILE 77 OK 26 92 - 28 - 2457=5, 2435/2.1=3...(10) HG LEU 109 - QG2 ILE 77 OK 22 61 - 36 - 3.0/2440=4, ~3037=3...(22) HB2 LEU 70 - QG2 ILE 77 OK 11 71 - 15 - ~8466=1, 4.0/11063=1, 2467/3.2=1 HG2 ARG 44 - QG2 ILE 77 lone 7 100 - 7 - HG3 ARG 44 - QG2 ILE 77 lone 7 100 - 7 - HG13 ILE 67 - QG2 ILE 77 lone 7 85 - 8 - HB3 LYS 13 - QG2 ILE 77 lone 6 82 - 7 - QB ALA 62 - QG2 ILE 77 lone 4 100 - 4 - Peak 2444 from cnoeabs.peaks (0.58, -0.33, 14.52 ppm; 3.05 A): 2 out of 4 assignments used, quality = 0.95: * QD1 ILE 77 + QG2 ILE 77 OK 92 100 - 92 - 3.2=84, 2464/2.1=11...(13) HB2 PRO 43 + QG2 ILE 77 OK 42 100 - 42 - 2436/2.1=5, 2452/3.1=4...(19) QD1 LEU 83 - QG2 ILE 77 OK 32 96 - 34 - 2436/2.1=4, 2452/3.1=4...(14) QD2 LEU 83 - QG2 ILE 77 OK 29 88 - 33 - 2436/2.1=4, 2452/3.1=3...(14) Peak 2445 from cnoeabs.peaks (8.45, -0.33, 14.52 ppm; 4.48 A): 2 out of 7 assignments used, quality = 1.00: * H ASN 78 + QG2 ILE 77 OK 100 100 - 100 - 3.9=100 H THR 74 + QG2 ILE 77 OK 57 91 - 63 - 3.0/9907=17, 4.0/9909=10...(19) H ALA 22 - QG2 ILE 77 OK 39 100 - 39 - 4.3/8865=26, 2425/3.2=5...(5) H LEU 55 - QG2 ILE 77 OK 35 99 - 36 - 7110=7, 2437/2.1=5...(10) H TRP 48 - QG2 ILE 77 OK 30 59 - 51 - 4.0/2439=9, ~9319=8...(14) H ASP 82 - QG2 ILE 77 OK 23 99 - 23 - 4.6/9966=5, 10632/8516=4...(8) H HIS 7 - QG2 ILE 77 lone 5 91 - 5 - Peak 2446 from cnoeabs.peaks (8.35, 0.50, 29.37 ppm; 4.18 A): 2 out of 6 assignments used, quality = 0.95: * H ILE 77 + HG12 ILE 77 OK 92 100 - 92 - 4.9=63, 7099/2.1=19...(14) H ALA 73 + HG12 ILE 77 OK 39 70 - 56 - ~9978=9, 2.9/8495=8...(12) H GLU 110 - HG12 ILE 77 OK 32 99 - 33 - 2462/2.1=6, 2430/3.0=6...(8) H ASP 53 - HG12 ILE 77 OK 15 61 - 25 - 2462/2.1=4, 3.6/1492=3...(11) H VAL 103 - HG12 ILE 77 OK 15 82 - 18 - 2462/2.1=3, 4.3/8527=2...(8) H GLN 89 - HG12 ILE 77 poor 10 88 - 11 - 2462/2.1=3, 2454/1.8=2...(5) Peak 2447 from cnoeabs.peaks (3.40, 0.50, 29.37 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 77 + HG12 ILE 77 OK 100 100 - 100 - 4.1=100 HB3 TRP 48 + HG12 ILE 77 OK 72 100 - 72 - 9322/2.1=18, ~8509=16...(14) HB3 PHE 40 - HG12 ILE 77 OK 43 100 - 43 - 2463/2.1=8, 2439/3.1=7...(13) Peak 2448 from cnoeabs.peaks (1.46, 0.50, 29.37 ppm; 4.33 A): 3 out of 14 assignments used, quality = 1.00: * HB ILE 77 + HG12 ILE 77 OK 100 100 - 100 - 3.0=100 HG2 PRO 43 + HG12 ILE 77 OK 58 93 - 62 - 2.3/2452=9, 2464/2.1=6...(23) HB2 LEU 109 + HG12 ILE 77 OK 49 96 - 52 - 1.8/2451=5, 2464/2.1=5...(21) HB2 LEU 36 - HG12 ILE 77 OK 38 100 - 38 - ~8513=4, 2464/2.1=4...(18) HB3 LEU 51 - HG12 ILE 77 OK 36 88 - 41 - 1463=3, 1.8/1455=3...(21) QB ALA 47 - HG12 ILE 77 OK 32 70 - 47 - 8304/2.1=17, 10904=10...(14) HG3 LYS 58 - HG12 ILE 77 OK 30 100 - 30 - 2464/2.1=3, 3.0/2451=3...(16) HG13 ILE 11 - HG12 ILE 77 OK 14 59 - 23 - ~8936=5, ~8546=4...(6) HD3 LYS 13 - HG12 ILE 77 OK 13 95 - 14 - 5.8/8792=1, 2464/2.1=1 HD2 LYS 13 - HG12 ILE 77 OK 13 95 - 14 - 5.8/8792=1, 2464/2.1=1 HG LEU 70 - HG12 ILE 77 OK 10 70 - 15 - 4.3/8466=3, 2.9/2451=1 QB ALA 57 - HG12 ILE 77 lone 8 92 - 8 - QB ALA 45 - HG12 ILE 77 lone 6 100 - 6 - HG2 LYS 31 - HG12 ILE 77 lone 2 61 - 3 - Peak 2449 from cnoeabs.peaks (-0.33, 0.50, 29.37 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + HG12 ILE 77 OK 100 100 - 100 - 3.1=100 Peak 2450 from cnoeabs.peaks (0.50, 0.50, 29.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 77 + HG12 ILE 77 OK 100 100 - 100 Peak 2451 from cnoeabs.peaks (1.57, 0.50, 29.37 ppm; 3.52 A): 1 out of 14 assignments used, quality = 1.00: * HG13 ILE 77 + HG12 ILE 77 OK 100 100 - 100 - 1.8=100 HB3 LEU 83 - HG12 ILE 77 OK 39 96 - 41 - 10552/2.1=6, 3.1/2452=5...(20) HB3 LEU 109 - HG12 ILE 77 OK 37 94 - 39 - 2467/2.1=4, 3013/3.0=3...(17) HG LEU 36 - HG12 ILE 77 OK 26 100 - 26 - 2467/2.1=3, 2435/3.0=2...(12) HB2 ARG 66 - HG12 ILE 77 OK 22 96 - 23 - 2457/3.1=3, 2458=3...(8) HB2 LEU 55 - HG12 ILE 77 OK 22 75 - 29 - 3.1/9974=3, 2467/2.1=3...(11) HB3 LYS 58 - HG12 ILE 77 OK 21 92 - 23 - 2457/3.1=3, 2458=2...(8) HG LEU 109 - HG12 ILE 77 OK 19 61 - 31 - 3.0/2448=2, ~8512=2...(21) HB2 LEU 70 - HG12 ILE 77 poor 9 71 - 12 - 2.9/8466=3, 2467/2.1=1, ~10789=1 HB3 LYS 13 - HG12 ILE 77 lone 7 82 - 8 - 4.0/8792=1, 4.6/6140=1 HG13 ILE 67 - HG12 ILE 77 lone 6 85 - 7 - HG2 ARG 44 - HG12 ILE 77 lone 6 100 - 5 - HG3 ARG 44 - HG12 ILE 77 lone 6 100 - 5 - QB ALA 62 - HG12 ILE 77 lone 3 100 - 3 - Peak 2452 from cnoeabs.peaks (0.58, 0.50, 29.37 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: * QD1 ILE 77 + HG12 ILE 77 OK 100 100 - 100 - 2.1=100 HB2 PRO 43 + HG12 ILE 77 OK 48 100 - 48 - 2444/3.1=6, 2460/1.8=6...(25) QD1 LEU 83 - HG12 ILE 77 OK 40 96 - 42 - 2460/1.8=5, 2444/3.1=5...(19) QD2 LEU 83 - HG12 ILE 77 OK 37 88 - 42 - 2460/1.8=4, 2444/3.1=4...(20) Peak 2454 from cnoeabs.peaks (8.35, 1.57, 29.37 ppm; 4.09 A): 3 out of 18 assignments used, quality = 0.95: * H ILE 77 + HG13 ILE 77 OK 89 100 - 89 - 4.9=59, 7099/2.1=19...(13) H ALA 73 + HG13 ILE 77 OK 35 70 - 50 - ~9978=8, 2462/2.1=7...(12) H GLU 110 + HG13 ILE 77 OK 31 99 - 32 - 2462/2.1=6, 2446/1.8=6...(8) H ILE 77 - HB2 ARG 66 OK 14 78 - 18 - 4.0/2457=4, 7098=3...(7) H VAL 103 - HG13 ILE 77 OK 13 82 - 15 - 2446/1.8=3, 2462/2.1=2...(6) H ASP 53 - HG13 ILE 77 OK 11 61 - 18 - 2462/2.1=4, 2446/1.8=3...(7) H ILE 77 - HB3 LYS 58 OK 11 64 - 17 - 4.0/2457=3, 7098=3...(7) H GLU 110 - HB3 LYS 58 OK 10 61 - 17 - 7363/3.0=3, ~1761=2...(7) H GLN 89 - HG13 ILE 77 poor 10 88 - 11 - 2462/2.1=3, 2446/1.8=2...(5) H ASP 53 - HB2 ARG 66 poor 5 41 - 13 - 6656/3.0=3, 9448/3.9=3...(5) H GLN 89 - HB2 ARG 66 lone 4 63 - 7 - 7569/1.8=2, 7571/2.9=2 H ASP 53 - HB3 LYS 58 poor 4 32 - 12 - ~1761=2, 6670/3.0=2...(5) H VAL 103 - HB2 ARG 66 lone 3 58 - 5 - 4.0/10714=2, 3.9/10722=1 H GLU 110 - HB2 ARG 66 lone 3 76 - 4 - H ALA 73 - HB2 ARG 66 lone 2 47 - 4 - H GLN 89 - HB3 LYS 58 lone 2 50 - 3 - H ALA 73 - HB3 LYS 58 lone 2 37 - 4 - H VAL 103 - HB3 LYS 58 lone 1 45 - 1 - Peak 2455 from cnoeabs.peaks (3.40, 1.57, 29.37 ppm; 4.08 A): 2 out of 9 assignments used, quality = 1.00: * HA ILE 77 + HG13 ILE 77 OK 100 100 - 100 - 4.1=98, 2463/2.1=21...(17) HB3 TRP 48 + HG13 ILE 77 OK 68 100 - 69 - 9322/2.1=16, ~8509=15...(14) HB3 PHE 40 - HG13 ILE 77 OK 39 100 - 39 - 2463/2.1=7, 2447/1.8=7...(11) HA ILE 77 - HB2 ARG 66 OK 17 78 - 22 - 3.2/2457=4, 2428/3.0=4...(7) HA ILE 77 - HB3 LYS 58 OK 14 64 - 21 - 3.2/2457=4, 2423=3...(8) HB3 TRP 48 - HB2 ARG 66 OK 13 78 - 17 - 8603/3.4=3, ~2058=2...(8) HB3 PHE 40 - HB2 ARG 66 OK 11 78 - 14 - ~10756=2, ~9218=2...(6) HB3 TRP 48 - HB3 LYS 58 lone 2 63 - 3 - HB3 PHE 40 - HB3 LYS 58 lone 2 64 - 3 - Peak 2456 from cnoeabs.peaks (1.46, 1.57, 29.37 ppm; 2.92 A): 2 out of 42 assignments used, quality = 0.98: * HB ILE 77 + HG13 ILE 77 OK 96 100 - 96 - 3.0=92, ~2465=14...(11) HG3 LYS 58 + HB3 LYS 58 OK 61 63 - 97 - 3.0=95, 6750/3.7=5...(12) HB2 LEU 36 - HB2 ARG 66 OK 32 78 - 41 - 1029=4, 1028/1.8=3...(16) HG2 PRO 43 - HG13 ILE 77 OK 32 93 - 35 - 2.3/2460=4, 2464/2.1=4...(19) HB2 LEU 109 - HG13 ILE 77 OK 26 96 - 28 - 2464/2.1=3, 3006=3...(17) HG3 LYS 58 - HB2 ARG 66 OK 25 78 - 32 - 1797/2.9=3, 10442/2.9=2...(18) HB2 LEU 36 - HB3 LYS 58 OK 24 63 - 38 - 1029=4, 3.1/1061=3...(18) HB2 LEU 36 - HG13 ILE 77 OK 21 100 - 21 - 2464/2.1=2, 1029=2...(8) QB ALA 57 - HB3 LYS 58 OK 21 53 - 39 - 1748/3.7=8, 9543/3.0=6...(16) HG LEU 70 - HB2 ARG 66 OK 17 47 - 37 - ~9708=4, ~8421=3...(18) HB3 LEU 51 - HG13 ILE 77 OK 16 88 - 18 - 1463/1.8=2, 2464/2.1=2...(7) HB3 LEU 51 - HB2 ARG 66 OK 16 63 - 25 - 1459/3.0=2, ~2044=2...(11) HG3 LYS 58 - HG13 ILE 77 OK 15 100 - 15 - 2464/2.1=2, 2440/3.1=1...(4) HG2 PRO 43 - HB3 LYS 58 OK 15 54 - 28 - 1795/1.8=3, 1787/3.0=3...(13) QB ALA 47 - HG13 ILE 77 OK 14 70 - 21 - 8304/2.1=9, 10904/1.8=3...(5) HD3 LYS 13 - HB2 ARG 66 OK 14 70 - 20 - 3.8/255=2, 3.0/321=1...(6) HD2 LYS 13 - HB2 ARG 66 OK 14 70 - 20 - 3.8/255=2, 3.0/321=1...(6) HB ILE 77 - HB2 ARG 66 OK 11 78 - 14 - 2.1/2457=2, 3.2/2467=1...(6) HB ILE 77 - HB3 LYS 58 OK 11 64 - 17 - 2.1/2457=2, 2435=1...(7) HD3 LYS 13 - HB3 LYS 58 OK 11 56 - 19 - 1787/3.0=2, 1820/3.6=2...(5) HD2 LYS 13 - HB3 LYS 58 OK 11 56 - 19 - 1787/3.0=2, 1820/3.6=2...(5) HB2 LEU 109 - HB3 LYS 58 poor 8 57 - 14 - 3006=2, 1787/3.0=1 QB ALA 57 - HB2 ARG 66 poor 7 67 - 10 - 9534/4.7=2, 9543/2.9=2 HG13 ILE 11 - HG13 ILE 77 poor 6 59 - 10 - ~8936=2, ~8546=2, ~8512=1 HD3 LYS 13 - HG13 ILE 77 lone 6 95 - 6 - HD2 LYS 13 - HG13 ILE 77 lone 6 95 - 6 - QB ALA 57 - HG13 ILE 77 lone 5 92 - 5 - HG2 LYS 31 - HB3 LYS 58 poor 4 32 - 13 - ~1789=1, ~1767=1...(5) HG LEU 70 - HG13 ILE 77 lone 4 70 - 5 - QB ALA 45 - HB2 ARG 66 lone 4 77 - 5 - 8301/3.9=1 QB ALA 45 - HB3 LYS 58 lone 3 62 - 5 - HG2 PRO 43 - HB2 ARG 66 lone 3 68 - 5 - QB ALA 45 - HG13 ILE 77 lone 3 100 - 3 - QB ALA 47 - HB2 ARG 66 lone 2 47 - 5 - HB2 LEU 109 - HB2 ARG 66 lone 2 71 - 3 - HB3 LEU 51 - HB3 LYS 58 lone 2 50 - 4 - HG13 ILE 11 - HB2 ARG 66 lone 2 40 - 5 - HG LEU 70 - HB3 LYS 58 lone 2 37 - 5 - HG13 ILE 11 - HB3 LYS 58 lone 1 31 - 4 - HG2 LYS 31 - HB2 ARG 66 lone 1 41 - 3 - HG2 LYS 31 - HG13 ILE 77 lone 1 61 - 1 - QB ALA 47 - HB3 LYS 58 lone 1 37 - 2 - Peak 2457 from cnoeabs.peaks (-0.33, 1.57, 29.37 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 77 + HG13 ILE 77 OK 100 100 - 100 - 3.1=100 QG2 ILE 77 - HB2 ARG 66 OK 25 78 - 31 - 2443=4, ~8513=3...(13) QG2 ILE 77 - HB3 LYS 58 OK 21 64 - 33 - 2443=4, 2.1/2435=3...(16) Peak 2458 from cnoeabs.peaks (0.50, 1.57, 29.37 ppm; 3.55 A): 1 out of 15 assignments used, quality = 1.00: * HG12 ILE 77 + HG13 ILE 77 OK 100 100 - 100 - 1.8=100 HB2 LYS 52 - HG13 ILE 77 OK 34 82 - 42 - 2466/2.1=7, ~10789=6...(17) QG2 VAL 14 - HG13 ILE 77 OK 29 100 - 29 - 2466/2.1=5, 2442/3.1=5...(10) QD2 LEU 51 - HG13 ILE 77 OK 26 88 - 29 - 2466/2.1=5, 10910/4.1=4...(11) HG3 LYS 98 - HB2 ARG 66 OK 25 60 - 42 - 2729/2.9=4, ~2719=3...(27) QD2 LEU 51 - HB2 ARG 66 OK 22 63 - 35 - 8324/1.8=5, 1475/3.0=5...(14) HB2 LYS 52 - HB2 ARG 66 OK 21 58 - 37 - 1504/3.0=4, ~1516=4...(18) HG12 ILE 77 - HB2 ARG 66 OK 18 78 - 23 - 2451=3, 3.1/2457=3...(8) HG12 ILE 77 - HB3 LYS 58 OK 15 64 - 24 - 2451=3, 3.1/2457=3...(8) HG3 LYS 98 - HG13 ILE 77 lone 9 85 - 10 - 2466/2.1=2, 2442/3.1=1 QG2 VAL 14 - HB2 ARG 66 poor 8 78 - 10 - 352/4.7=2 HB2 LYS 52 - HB3 LYS 58 poor 5 45 - 11 - ~9562=1 QD2 LEU 51 - HB3 LYS 58 lone 3 50 - 5 - HG3 LYS 98 - HB3 LYS 58 lone 3 48 - 5 - QG2 VAL 14 - HB3 LYS 58 lone 2 63 - 3 - Peak 2459 from cnoeabs.peaks (1.57, 1.57, 29.37 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG13 ILE 77 + HG13 ILE 77 OK 100 100 - 100 HB2 ARG 66 + HB2 ARG 66 OK 71 71 - 100 HB3 LYS 58 + HB3 LYS 58 OK 53 53 - 100 Peak 2460 from cnoeabs.peaks (0.58, 1.57, 29.37 ppm; 3.31 A): 2 out of 12 assignments used, quality = 1.00: * QD1 ILE 77 + HG13 ILE 77 OK 100 100 - 100 - 2.1=100 HB2 PRO 43 + HG13 ILE 77 OK 46 100 - 47 - 2452/1.8=7, 2444/3.1=6...(24) QD1 LEU 83 - HG13 ILE 77 OK 41 96 - 43 - 2452/1.8=6, 2444/3.1=4...(21) QD2 LEU 83 - HG13 ILE 77 OK 37 88 - 42 - 2452/1.8=6, 2444/3.1=4...(21) HB2 PRO 43 - HB3 LYS 58 OK 19 63 - 29 - ~1795=2, 1221/3.6=2...(17) QD1 ILE 77 - HB2 ARG 66 OK 18 78 - 23 - 2467=3, 8509/3.4=3...(7) QD1 ILE 77 - HB3 LYS 58 OK 13 64 - 20 - 2467=3, 3.2/2457=2...(6) QD1 LEU 83 - HB3 LYS 58 poor 9 57 - 16 - 2554/3.6=2, 10573=1...(7) QD2 LEU 83 - HB3 LYS 58 poor 8 50 - 17 - 2.1/10572=1, 2551/3.6=1...(8) QD2 LEU 83 - HB2 ARG 66 lone 4 63 - 7 - 10565/1.8=1 QD1 LEU 83 - HB2 ARG 66 lone 4 71 - 6 - HB2 PRO 43 - HB2 ARG 66 lone 4 78 - 5 - Peak 2462 from cnoeabs.peaks (8.35, 0.58, 13.39 ppm; 3.53 A): 6 out of 6 assignments used, quality = 0.94: * H ILE 77 + QD1 ILE 77 OK 82 100 - 82 - 5.0=35, 4.0/2465=23...(15) H ALA 73 + QD1 ILE 77 OK 33 70 - 47 - 3.0/9978=10, 2.9/8494=9...(12) H GLU 110 + QD1 ILE 77 OK 28 99 - 28 - 2446/2.1=4, 2430/3.2=4...(9) H ASP 53 + QD1 ILE 77 OK 17 61 - 29 - 3.6/8508=7, 4.7/10789=5...(10) H GLN 89 + QD1 ILE 77 OK 14 88 - 16 - 4.4/10789=3, 4.6/10070=2...(8) H VAL 103 + QD1 ILE 77 OK 11 82 - 13 - 2446/2.1=2, 2438/3.2=2...(7) Peak 2463 from cnoeabs.peaks (3.40, 0.58, 13.39 ppm; 3.34 A): 2 out of 3 assignments used, quality = 0.97: * HA ILE 77 + QD1 ILE 77 OK 90 100 - 90 - 3.9=63, 3.2/2465=27...(21) HB3 TRP 48 + QD1 ILE 77 OK 66 100 - 66 - 1.8/8509=17, 3.9/8506=15...(15) HB3 PHE 40 - QD1 ILE 77 OK 31 100 - 31 - 2447/2.1=4, 2439/3.2=4...(10) Peak 2464 from cnoeabs.peaks (1.46, 0.58, 13.39 ppm; 3.03 A): 2 out of 14 assignments used, quality = 0.95: * HB ILE 77 + QD1 ILE 77 OK 93 100 - 93 - 3.2=83, 2.1/2465=31...(11) HG2 PRO 43 + QD1 ILE 77 OK 34 93 - 37 - 2.3/1228=4, 2.3/8507=4...(21) HB2 LEU 109 - QD1 ILE 77 OK 28 96 - 30 - 1.8/2467=3, 3.1/8512=2...(15) QB ALA 47 - QD1 ILE 77 OK 24 70 - 35 - 8304=12, 3.6/11125=5...(6) HB2 LEU 36 - QD1 ILE 77 OK 21 100 - 21 - 3.1/8512=2, 1.8/8513=2...(6) HB3 LEU 51 - QD1 ILE 77 OK 18 88 - 20 - 3.1/2466=3, 1463/2.1=2...(7) HG3 LYS 58 - QD1 ILE 77 OK 15 100 - 15 - 3.0/2467=1, 2448/2.1=1 HG13 ILE 11 - QD1 ILE 77 poor 7 59 - 12 - 2.1/8546=4, ~8936=2 HD3 LYS 13 - QD1 ILE 77 lone 6 95 - 6 - HD2 LYS 13 - QD1 ILE 77 lone 6 95 - 6 - HG LEU 70 - QD1 ILE 77 lone 6 70 - 8 - 5.0/9968=1 QB ALA 57 - QD1 ILE 77 lone 5 92 - 5 - QB ALA 45 - QD1 ILE 77 lone 4 100 - 4 - HG2 LYS 31 - QD1 ILE 77 lone 1 61 - 2 - Peak 2465 from cnoeabs.peaks (-0.33, 0.58, 13.39 ppm; 3.00 A): 1 out of 1 assignment used, quality = 0.89: * QG2 ILE 77 + QD1 ILE 77 OK 89 100 - 89 - 3.2=80, 2.1/2464=11...(13) Peak 2466 from cnoeabs.peaks (0.50, 0.58, 13.39 ppm; 2.71 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 77 + QD1 ILE 77 OK 100 100 - 100 - 2.1=100 HB2 LYS 52 - QD1 ILE 77 OK 28 82 - 34 - 1.8/10789=7, 3.0/8508=4...(11) QG2 VAL 14 - QD1 ILE 77 OK 20 100 - 20 - 2442/3.2=2, 2422/3.9=2...(7) QD2 LEU 51 - QD1 ILE 77 OK 19 88 - 22 - 2442/3.2=2, 2422/3.9=2...(7) HG3 LYS 98 - QD1 ILE 77 lone 7 85 - 8 - Peak 2467 from cnoeabs.peaks (1.57, 0.58, 13.39 ppm; 3.03 A): 1 out of 14 assignments used, quality = 1.00: * HG13 ILE 77 + QD1 ILE 77 OK 100 100 - 100 - 2.1=100 HB3 LEU 83 - QD1 ILE 77 OK 32 96 - 33 - 10553=6, 1.8/10550=4...(16) HB3 LEU 109 - QD1 ILE 77 OK 28 94 - 30 - 1.8/2464=4, 2451/2.1=3...(13) HG LEU 36 - QD1 ILE 77 OK 20 100 - 20 - 2.1/8512=3, 2451/2.1=2...(6) HB2 LEU 55 - QD1 ILE 77 OK 19 75 - 26 - 1.8/8512=4, 3.1/9976=4...(9) HB2 ARG 66 - QD1 ILE 77 OK 18 96 - 18 - 3.4/8509=3, 2460=2...(6) HB3 LYS 58 - QD1 ILE 77 OK 15 92 - 16 - 2457/3.2=2, 2460=2...(5) HG LEU 109 - QD1 ILE 77 OK 14 61 - 23 - 2.1/8512=3, 3.0/2464=3...(6) HB2 LEU 70 - QD1 ILE 77 poor 8 71 - 11 - 4.0/9968=2, 2.9/10789=2, ~8466=1 HG13 ILE 67 - QD1 ILE 77 lone 6 85 - 7 - HG2 ARG 44 - QD1 ILE 77 lone 4 100 - 4 - HG3 ARG 44 - QD1 ILE 77 lone 4 100 - 4 - HB3 LYS 13 - QD1 ILE 77 lone 4 82 - 4 - QB ALA 62 - QD1 ILE 77 lone 3 100 - 3 - Peak 2468 from cnoeabs.peaks (0.58, 0.58, 13.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 77 + QD1 ILE 77 OK 100 100 - 100 Peak 2469 from cnoeabs.peaks (8.45, 0.58, 13.39 ppm; 3.93 A): 4 out of 7 assignments used, quality = 0.93: * H ASN 78 + QD1 ILE 77 OK 66 100 - 66 - 3.9/2465=29, 3.6/2463=14...(8) H THR 74 + QD1 ILE 77 OK 54 91 - 60 - 3.6/9978=11, 3.6/8494=9...(19) H TRP 48 + QD1 ILE 77 OK 38 59 - 64 - 3.6/8304=15, 3.0/9319=14...(15) H LEU 55 + QD1 ILE 77 OK 32 99 - 32 - 7110/3.2=4, 4.5/9976=4...(10) H ALA 22 - QD1 ILE 77 OK 23 100 - 23 - 4.3/9976=9, 2445/3.2=3...(5) H ASP 82 - QD1 ILE 77 OK 17 99 - 17 - 4.6/10540=2, 4.0/10247=2...(7) H HIS 7 - QD1 ILE 77 lone 4 91 - 4 - Peak 2470 from cnoeabs.peaks (8.45, 4.38, 55.64 ppm; 3.50 A): 2 out of 7 assignments used, quality = 1.00: * H ASN 78 + HA ASN 78 OK 100 100 - 100 - 2.9=100 H ASP 82 + HA ASN 78 OK 46 99 - 46 - 10632=13, 4.6/9985=12...(13) H LEU 55 - HA ASN 78 OK 17 99 - 17 - 2478/3.0=3, 7114=3...(9) H THR 74 - HA ASN 78 OK 16 91 - 18 - 2478/3.0=3, 4.6/2474=3...(9) H ALA 22 - HA ASN 78 lone 6 100 - 6 - 2445/8516=1 H HIS 7 - HA ASN 78 lone 5 91 - 5 - 4.5/2476=1 H TRP 48 - HA ASN 78 lone 4 59 - 7 - ~9302=1, 4.6/2474=1 Peak 2471 from cnoeabs.peaks (4.38, 4.38, 55.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 78 + HA ASN 78 OK 100 100 - 100 Peak 2472 from cnoeabs.peaks (2.84, 4.38, 55.64 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ASN 78 + HA ASN 78 OK 100 100 - 100 - 3.0=100 HB2 PHE 10 - HA ASN 78 OK 11 85 - 13 - 1.8/9989=4, 2488/3.0=2...(6) HB3 ASN 108 - HA ASN 78 lone 7 96 - 7 - 2488/3.0=1 HE2 LYS 58 - HA ASN 78 lone 6 92 - 6 - 2488/3.0=1, 7115/2.9=1 HE2 LYS 88 - HA ASN 78 lone 4 65 - 6 - 7130/4.5=1, 2488/3.0=1 Peak 2473 from cnoeabs.peaks (2.90, 4.38, 55.64 ppm; 3.20 A): 1 out of 11 assignments used, quality = 1.00: * HB3 ASN 78 + HA ASN 78 OK 100 100 - 100 - 3.0=100 HB2 ASN 85 - HA ASN 78 OK 36 100 - 36 - 3312=6, 2481/3.0=5...(17) HB3 ASP 82 - HA ASN 78 OK 14 63 - 21 - 1.8/9989=7, 4.0/10632=5...(7) HE3 LYS 88 - HA ASN 78 lone 7 93 - 8 - 2481/3.0=1, 7131/4.5=1 HE2 LYS 88 - HA ASN 78 lone 5 88 - 6 - 2481/3.0=1 HD3 ARG 66 - HA ASN 78 lone 5 100 - 5 - HB2 PHE 104 - HA ASN 78 lone 5 77 - 6 - HB3 PHE 104 - HA ASN 78 lone 4 73 - 6 - HE2 LYS 58 - HA ASN 78 lone 2 59 - 3 - HE3 LYS 31 - HA ASN 78 lone 1 61 - 1 - HE2 LYS 31 - HA ASN 78 lone 1 61 - 1 - Peak 2474 from cnoeabs.peaks (7.57, 4.38, 55.64 ppm; 4.42 A): 1 out of 8 assignments used, quality = 0.98: * HD21 ASN 78 + HA ASN 78 OK 98 100 - 98 - 4.5=97, 7122/2.9=11...(6) H GLU 75 - HA ASN 78 OK 44 75 - 58 - ~2358=13, ~2477=10...(12) H GLN 86 - HA ASN 78 OK 39 100 - 39 - 7492=8, 7493/3.0=7...(10) H GLN 49 - HA ASN 78 OK 16 100 - 16 - 9353/2.9=5, 9994/3.6=2...(6) H ASN 68 - HA ASN 78 lone 5 77 - 6 - 9994/3.6=3 HD22 ASN 87 - HA ASN 78 lone 4 96 - 4 - H ARG 44 - HA ASN 78 lone 3 77 - 4 - 9994/3.6=2 H ALA 95 - HA ASN 78 lone 3 82 - 3 - Peak 2475 from cnoeabs.peaks (6.75, 4.38, 55.64 ppm; 4.78 A): 1 out of 4 assignments used, quality = 1.00: * HD22 ASN 78 + HA ASN 78 OK 100 100 - 100 - 4.5=100 HE21 GLN 86 - HA ASN 78 OK 25 96 - 27 - 10029/3.0=6, 2483/3.0=6...(6) HE21 GLN 49 - HA ASN 78 OK 14 100 - 14 - 2483/3.0=5, 2491/3.0=3...(4) HE21 GLN 89 - HA ASN 78 lone 6 99 - 6 - 2483/3.0=2, 2491/3.0=1 Peak 2476 from cnoeabs.peaks (8.16, 4.38, 55.64 ppm; 4.18 A): 1 out of 8 assignments used, quality = 1.00: * H PHE 79 + HA ASN 78 OK 100 100 - 100 - 3.6=100 H PHE 10 - HA ASN 78 OK 15 97 - 16 - 4.0/9989=4, 2484/3.0=3...(5) H VAL 6 - HA ASN 78 OK 11 94 - 12 - 2484/3.0=2, 2492/3.0=2...(5) H LEU 70 - HA ASN 78 lone 9 97 - 9 - 7119/2.9=2, 2484/3.0=2...(4) HE3 TRP 42 - HA ASN 78 lone 7 100 - 7 - 11063/8516=2, 7119/2.9=2 H LEU 109 - HA ASN 78 lone 7 71 - 9 - 7119/2.9=2, 4.2/2472=2...(5) H HIS 111 - HA ASN 78 lone 2 85 - 2 - H VAL 29 - HA ASN 78 lone 2 68 - 3 - Peak 2477 from cnoeabs.peaks (4.05, 2.84, 37.16 ppm; 4.49 A): 2 out of 3 assignments used, quality = 0.91: * HA GLU 75 + HB2 ASN 78 OK 85 100 - 85 - 2358=39, 2359/1.8=26...(19) HA GLU 54 + HB2 ASN 78 OK 41 98 - 42 - 2485/1.8=9, 9986/3.5=7...(8) HB THR 8 - HB2 ASN 78 lone 8 77 - 10 - 2485/1.8=2, 9986/3.5=2...(4) Peak 2478 from cnoeabs.peaks (8.45, 2.84, 37.16 ppm; 4.04 A): 1 out of 7 assignments used, quality = 0.98: * H ASN 78 + HB2 ASN 78 OK 98 100 - 98 - 4.1=97, 2486/1.8=15...(7) H ASP 82 - HB2 ASN 78 OK 32 99 - 33 - 10632/3.0=10, 2486/1.8=5...(10) H LEU 55 - HB2 ASN 78 OK 30 99 - 30 - 3.6/2477=7, 7115=6...(10) H THR 74 - HB2 ASN 78 OK 26 91 - 29 - 4.0/9990=6, 4.6/2482=5...(9) H ALA 22 - HB2 ASN 78 lone 7 100 - 7 - 2470/3.0=1 H HIS 7 - HB2 ASN 78 lone 6 91 - 6 - 4.5/2484=1 H TRP 48 - HB2 ASN 78 lone 5 59 - 9 - 9303/3.5=1, ~9298=1...(4) Peak 2479 from cnoeabs.peaks (4.38, 2.84, 37.16 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 78 + HB2 ASN 78 OK 100 100 - 100 - 3.0=100 HA ASN 85 - HB2 ASN 78 OK 42 90 - 47 - 3306/1.8=10, 3.0/2481=6...(20) HA ASP 82 - HB2 ASN 78 OK 19 65 - 30 - 3.0/2478=4, ~10632=3...(14) HA VAL 103 - HB2 ASN 78 lone 6 100 - 6 - 7114/4.1=1, ~7287=1 Peak 2480 from cnoeabs.peaks (2.84, 2.84, 37.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 78 + HB2 ASN 78 OK 100 100 - 100 Peak 2481 from cnoeabs.peaks (2.90, 2.84, 37.16 ppm; 2.90 A): 1 out of 11 assignments used, quality = 1.00: * HB3 ASN 78 + HB2 ASN 78 OK 100 100 - 100 - 1.8=100 HB2 ASN 85 - HB2 ASN 78 OK 31 100 - 31 - ~3320=4, 3.0/2479=4...(14) HE3 LYS 88 - HB2 ASN 78 lone 9 93 - 9 - 7131/3.5=1, 7125/3.5=1 HB3 ASP 82 - HB2 ASN 78 poor 8 63 - 13 - ~9989=3, 3.0/2479=2...(4) HE2 LYS 88 - HB2 ASN 78 lone 7 88 - 7 - HD3 ARG 66 - HB2 ASN 78 lone 4 100 - 4 - HE2 LYS 58 - HB2 ASN 78 lone 3 59 - 6 - 1.8/1845=1 HB2 PHE 104 - HB2 ASN 78 lone 3 77 - 4 - HB3 PHE 104 - HB2 ASN 78 lone 3 73 - 4 - HE3 LYS 31 - HB2 ASN 78 lone 1 61 - 1 - HE2 LYS 31 - HB2 ASN 78 lone 1 61 - 1 - Peak 2482 from cnoeabs.peaks (7.57, 2.84, 37.16 ppm; 3.79 A): 1 out of 8 assignments used, quality = 1.00: * HD21 ASN 78 + HB2 ASN 78 OK 100 100 - 100 - 3.5=100 H GLU 75 - HB2 ASN 78 OK 44 75 - 59 - 3.0/2358=22, ~2359=10...(14) H GLN 86 - HB2 ASN 78 OK 27 100 - 27 - 7493/1.8=7, 3.6/2479=6...(7) H GLN 49 - HB2 ASN 78 OK 11 100 - 11 - 9353/4.1=3, 2474/3.0=2...(5) H ASN 68 - HB2 ASN 78 lone 3 77 - 4 - 9994/4.6=2 H ARG 44 - HB2 ASN 78 lone 2 77 - 3 - 9994/4.6=1 HD22 ASN 87 - HB2 ASN 78 lone 2 96 - 2 - H ALA 95 - HB2 ASN 78 lone 2 82 - 2 - Peak 2483 from cnoeabs.peaks (6.75, 2.84, 37.16 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HD22 ASN 78 + HB2 ASN 78 OK 100 100 - 100 - 3.5=100 HE21 GLN 86 - HB2 ASN 78 OK 22 96 - 23 - 10029/1.8=6, 2475/3.0=5...(6) HE21 GLN 49 - HB2 ASN 78 OK 20 100 - 20 - 2491/1.8=4, 7126/3.5=3...(9) HE21 GLN 89 - HB2 ASN 78 lone 6 99 - 6 - 2491/1.8=1, 2475/3.0=1 Peak 2484 from cnoeabs.peaks (8.16, 2.84, 37.16 ppm; 4.62 A): 1 out of 8 assignments used, quality = 0.99: * H PHE 79 + HB2 ASN 78 OK 99 100 - 99 - 4.6=99 H PHE 10 - HB2 ASN 78 OK 19 97 - 19 - 2476/3.0=4, 2492/1.8=3...(9) H VAL 6 - HB2 ASN 78 OK 11 94 - 12 - 2476/3.0=3, 2492/1.8=2...(4) H LEU 70 - HB2 ASN 78 OK 11 97 - 11 - 2492/1.8=2, 2476/3.0=2...(4) H LEU 109 - HB2 ASN 78 poor 8 71 - 11 - 7140=2, 2492/1.8=2...(6) HE3 TRP 42 - HB2 ASN 78 lone 7 100 - 7 - 7119/4.1=2, 2476/3.0=2 H VAL 29 - HB2 ASN 78 lone 4 68 - 6 - H HIS 111 - HB2 ASN 78 lone 2 85 - 3 - Peak 2485 from cnoeabs.peaks (4.05, 2.90, 37.16 ppm; 4.65 A): 3 out of 6 assignments used, quality = 0.92: * HA GLU 75 + HB3 ASN 78 OK 85 100 - 85 - 2358/1.8=37, 2359=28...(17) HA GLU 54 + HB3 ASN 78 OK 37 98 - 39 - 2477/1.8=13, 9986/3.5=8...(7) HA GLU 75 + HB2 ASN 85 OK 18 79 - 23 - 2359=6, 2358/2481=3...(8) HB THR 8 - HB3 ASN 78 poor 8 77 - 10 - 2477/1.8=3, 9986/3.5=2...(4) HA GLU 54 - HB2 ASN 85 lone 4 74 - 5 - HB THR 8 - HB2 ASN 85 lone 1 54 - 2 - Peak 2486 from cnoeabs.peaks (8.45, 2.90, 37.16 ppm; 4.06 A): 1 out of 14 assignments used, quality = 0.99: * H ASN 78 + HB3 ASN 78 OK 99 100 - 99 - 4.1=99, 2478/1.8=18...(7) H ASP 82 - HB3 ASN 78 OK 33 99 - 33 - 10632/3.0=10, 2478/1.8=6...(9) H LEU 55 - HB3 ASN 78 OK 26 99 - 27 - 2478/1.8=6, 3.6/2485=5...(9) H ASN 78 - HB2 ASN 85 OK 26 79 - 33 - 2.9/2473=7, 4.1/2481=5...(9) H THR 74 - HB3 ASN 78 OK 25 91 - 28 - 4.0/9991=6, 2478/1.8=5...(9) H ASP 82 - HB2 ASN 85 OK 19 77 - 24 - ~10381=14, 10632/3.0=4...(4) H ALA 22 - HB3 ASN 78 lone 7 100 - 7 - 2478/1.8=1, 2470/3.0=1 H HIS 7 - HB3 ASN 78 lone 5 91 - 6 - 4.5/2492=1, 2478/1.8=1 H TRP 48 - HB3 ASN 78 lone 5 59 - 9 - 9303/3.5=1, ~9298=1, ~9300=1 H LEU 55 - HB2 ASN 85 lone 4 76 - 5 - H THR 74 - HB2 ASN 85 lone 3 66 - 5 - H ALA 22 - HB2 ASN 85 lone 2 79 - 2 - H HIS 7 - HB2 ASN 85 lone 1 66 - 1 - H TRP 48 - HB2 ASN 85 lone 1 40 - 2 - Peak 2487 from cnoeabs.peaks (4.38, 2.90, 37.16 ppm; 3.24 A): 2 out of 8 assignments used, quality = 1.00: * HA ASN 78 + HB3 ASN 78 OK 100 100 - 100 - 3.0=100 HA ASN 85 + HB2 ASN 85 OK 65 65 - 100 - 3.0=100 HA ASN 85 - HB3 ASN 78 OK 38 90 - 43 - 3306=11, 3.0/3320=6...(18) HA ASN 78 - HB2 ASN 85 OK 30 79 - 38 - 2473=10, 3.0/2481=5...(15) HA ASP 82 - HB2 ASN 85 OK 16 45 - 36 - 10381/1.8=13...(7) HA ASP 82 - HB3 ASN 78 OK 15 65 - 23 - 3.0/2486=2, ~10632=2...(9) HA VAL 103 - HB3 ASN 78 lone 5 100 - 5 - 7114/4.1=1 HA VAL 103 - HB2 ASN 85 lone 2 78 - 3 - Peak 2488 from cnoeabs.peaks (2.84, 2.90, 37.16 ppm; 2.85 A): 1 out of 10 assignments used, quality = 1.00: * HB2 ASN 78 + HB3 ASN 78 OK 100 100 - 100 - 1.8=100 HB2 ASN 78 - HB2 ASN 85 OK 24 79 - 30 - ~3320=4, 2479/3.0=4...(14) HB2 PHE 10 - HB3 ASN 78 lone 8 85 - 10 - 2472/3.0=2, ~9989=1, 7130/3.5=1 HB3 ASN 108 - HB3 ASN 78 lone 6 96 - 6 - 2472/3.0=1 HE2 LYS 58 - HB3 ASN 78 lone 6 92 - 6 - HE2 LYS 88 - HB3 ASN 78 lone 5 65 - 8 - 7130/3.5=1 HE2 LYS 88 - HB2 ASN 85 lone 1 45 - 3 - HE2 LYS 58 - HB2 ASN 85 lone 1 67 - 1 - HB2 PHE 10 - HB2 ASN 85 lone 1 61 - 1 - HB3 ASN 108 - HB2 ASN 85 lone 0 71 - 1 - Peak 2489 from cnoeabs.peaks (2.90, 2.90, 37.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 78 + HB3 ASN 78 OK 100 100 - 100 HB2 ASN 85 + HB2 ASN 85 OK 79 79 - 100 Peak 2490 from cnoeabs.peaks (7.57, 2.90, 37.16 ppm; 3.60 A): 2 out of 16 assignments used, quality = 1.00: * HD21 ASN 78 + HB3 ASN 78 OK 100 100 - 100 - 3.5=100 H GLN 86 + HB2 ASN 85 OK 57 79 - 72 - 4.4=54, 7494/1.8=20...(8) H GLU 75 - HB3 ASN 78 OK 40 75 - 54 - 3.0/2359=14, ~2358=12...(15) HD21 ASN 78 - HB2 ASN 85 OK 34 79 - 44 - 7125=10, 1.7/7131=7...(14) H GLN 86 - HB3 ASN 78 OK 34 100 - 34 - 7493=7, 3.6/3306=7...(12) H GLN 49 - HB3 ASN 78 OK 10 100 - 10 - 9353/4.1=3, 2474/3.0=2...(4) H GLU 75 - HB2 ASN 85 poor 5 52 - 10 - 3.0/2359=3, 3310/3.0=1 H GLN 49 - HB2 ASN 85 lone 4 78 - 6 - 3324/1.8=1 H ALA 95 - HB2 ASN 85 lone 3 58 - 5 - 7198/3.5=1 H ASN 68 - HB3 ASN 78 lone 3 77 - 4 - 9994/4.6=2 H ARG 44 - HB2 ASN 85 lone 3 54 - 5 - 6538/4.0=3 HD22 ASN 87 - HB2 ASN 85 lone 2 72 - 3 - 7477/4.0=1 HD22 ASN 87 - HB3 ASN 78 lone 2 96 - 2 - H ARG 44 - HB3 ASN 78 lone 2 77 - 3 - H ALA 95 - HB3 ASN 78 lone 2 82 - 2 - H ASN 68 - HB2 ASN 85 lone 1 54 - 2 - Peak 2491 from cnoeabs.peaks (6.75, 2.90, 37.16 ppm; 4.41 A): 1 out of 8 assignments used, quality = 1.00: * HD22 ASN 78 + HB3 ASN 78 OK 100 100 - 100 - 3.5=100 HD22 ASN 78 - HB2 ASN 85 OK 42 79 - 53 - 7131=10, 1.7/7125=10...(14) HE21 GLN 86 - HB3 ASN 78 OK 36 96 - 38 - 10029=8, 2483/1.8=6...(11) HE21 GLN 49 - HB3 ASN 78 OK 23 100 - 23 - 2483/1.8=6, 7126/3.5=3...(9) HE21 GLN 86 - HB2 ASN 85 OK 21 71 - 30 - 7506/4.4=9, 10029=7...(7) HE21 GLN 89 - HB3 ASN 78 lone 9 99 - 8 - 2483/1.8=2, 10029=1, 2475/3.0=1 HE21 GLN 49 - HB2 ASN 85 lone 7 79 - 8 - ~9375=2, ~9374=1 HE21 GLN 89 - HB2 ASN 85 lone 3 77 - 3 - Peak 2492 from cnoeabs.peaks (8.16, 2.90, 37.16 ppm; 4.43 A): 1 out of 16 assignments used, quality = 0.93: * H PHE 79 + HB3 ASN 78 OK 93 100 - 93 - 4.6=88, 2484/1.8=23...(6) H PHE 79 - HB2 ASN 85 OK 22 79 - 28 - 3.6/2473=7, 7141=6...(8) H PHE 10 - HB3 ASN 78 OK 15 97 - 15 - 2484/1.8=4, 2476/3.0=3...(5) H VAL 6 - HB3 ASN 78 OK 10 94 - 11 - 2484/1.8=3, 2476/3.0=3...(4) H LEU 70 - HB3 ASN 78 lone 10 97 - 10 - 2484/1.8=2, 2476/3.0=2...(4) H LEU 109 - HB3 ASN 78 lone 7 71 - 10 - 2484/1.8=2, 7119/4.1=1...(5) HE3 TRP 42 - HB3 ASN 78 lone 6 100 - 6 - 7119/4.1=1, 2484/1.8=1 H VAL 29 - HB3 ASN 78 lone 3 68 - 5 - H VAL 6 - HB2 ASN 85 lone 2 69 - 3 - HE3 TRP 42 - HB2 ASN 85 lone 2 79 - 3 - H HIS 111 - HB3 ASN 78 lone 2 85 - 3 - H PHE 10 - HB2 ASN 85 lone 2 73 - 3 - H LEU 70 - HB2 ASN 85 lone 2 73 - 2 - H VAL 29 - HB2 ASN 85 lone 1 46 - 2 - H LEU 109 - HB2 ASN 85 lone 1 49 - 2 - H HIS 111 - HB2 ASN 85 lone 1 61 - 1 - Peak 2493 from cnoeabs.peaks (8.16, 4.74, 60.43 ppm; 3.92 A): 1 out of 8 assignments used, quality = 1.00: * H PHE 79 + HA PHE 79 OK 100 100 - 100 - 3.0=100 HE3 TRP 42 - HA PHE 79 OK 21 100 - 21 - 7156/3.6=4, 2502/3.0=4...(8) H LEU 70 - HA PHE 79 OK 14 97 - 15 - 6941/3.7=4, 2502/3.0=3...(5) H PHE 10 - HA PHE 79 OK 14 97 - 14 - 2511/3.0=3, 2502/3.0=3...(4) H VAL 6 - HA PHE 79 OK 10 94 - 11 - 8671=3, 7156/3.6=2...(5) H LEU 109 - HA PHE 79 lone 4 71 - 6 - 7144=1, 7156/3.6=1 H VAL 29 - HA PHE 79 lone 3 68 - 4 - 2511/3.0=1 H HIS 111 - HA PHE 79 lone 1 85 - 2 - Peak 2494 from cnoeabs.peaks (4.74, 4.74, 60.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 79 + HA PHE 79 OK 100 100 - 100 Peak 2495 from cnoeabs.peaks (3.79, 4.74, 60.43 ppm; 3.58 A): 1 out of 11 assignments used, quality = 1.00: * HB2 PHE 79 + HA PHE 79 OK 100 100 - 100 - 3.0=100 HA TRP 80 - HA PHE 79 OK 41 94 - 44 - ~7156=6, ~7150=6...(13) HB3 TRP 16 - HA PHE 79 OK 36 99 - 37 - 437/3.7=5, 2513/3.0=4...(16) HA LYS 84 - HA PHE 79 OK 18 96 - 19 - 2.9/2497=3, 3205/3.7=2...(8) HA3 GLY 97 - HA PHE 79 poor 10 91 - 10 - 2683/3.0=2, ~2505=1, ~2680=1 HA ALA 73 - HA PHE 79 lone 9 90 - 10 - 7145/3.0=1, ~9897=1, 7158/3.6=1 HA LYS 98 - HA PHE 79 lone 8 90 - 8 - 2513/3.0=1, 5668/3.7=1 HB2 SER 105 - HA PHE 79 lone 7 90 - 7 - 3.9/2500=2 HB3 SER 105 - HA PHE 79 lone 6 88 - 7 - 3.9/2500=2 HD3 PRO 35 - HA PHE 79 lone 5 61 - 8 - HA ARG 44 - HA PHE 79 lone 4 92 - 4 - Peak 2496 from cnoeabs.peaks (3.67, 4.74, 60.43 ppm; 6.00 A): 2 out of 11 assignments used, quality = 1.00: * HB3 PHE 79 + HA PHE 79 OK 100 100 - 100 - 3.0=100 HA LEU 83 + HA PHE 79 OK 55 92 - 60 - 7159/3.6=9, 5669/3.7=9...(15) HA2 GLY 97 - HA PHE 79 OK 25 100 - 25 - 2505/3.0=4, ~2683=3...(11) HB3 SER 9 - HA PHE 79 OK 22 94 - 24 - 4.3/2493=3, 7146/3.0=3...(10) HB2 SER 9 - HA PHE 79 OK 22 92 - 23 - 4.3/2493=3, 7146/3.0=3...(10) HB3 SER 38 - HA PHE 79 OK 21 70 - 30 - 1094/3.7=5, ~2510=4...(12) HD2 PRO 35 - HA PHE 79 OK 16 79 - 20 - 2505/3.0=2, 5669/3.7=2...(10) HA GLU 63 - HA PHE 79 OK 14 100 - 13 - 7159/3.6=2, 5669/3.7=2...(6) HA GLN 50 - HA PHE 79 OK 13 73 - 18 - 1397/3.7=4, 3.6/2497=3...(7) HB3 SER 34 - HA PHE 79 OK 12 97 - 12 - 7159/3.6=2, 9115/10805=1...(4) HA GLN 96 - HA PHE 79 poor 8 79 - 11 - 5669/3.7=2, 11258/5.6=1...(4) Peak 2497 from cnoeabs.peaks (7.68, 4.74, 60.43 ppm; 3.47 A): 4 out of 7 assignments used, quality = 0.93: * QD PHE 79 + HA PHE 79 OK 87 100 - 88 - 3.7=80, 7147/3.0=9...(7) HE3 TRP 16 + HA PHE 79 OK 24 100 - 24 - 7160/3.6=5, 2506/3.0=4...(9) H LYS 84 + HA PHE 79 OK 15 85 - 18 - 2506/3.0=4, 2515/3.0=3...(6) H VAL 69 + HA PHE 79 OK 12 100 - 12 - 6934/3.0=4, 2515/3.0=2...(5) H LEU 51 - HA PHE 79 lone 9 98 - 9 - 7160/3.6=2, 2506/3.0=2...(4) H TYR 39 - HA PHE 79 lone 4 81 - 4 - H GLU 94 - HA PHE 79 lone 1 63 - 2 - Peak 2500 from cnoeabs.peaks (8.88, 4.74, 60.43 ppm; 4.21 A): 1 out of 7 assignments used, quality = 1.00: * H TRP 80 + HA PHE 79 OK 100 100 - 100 - 3.6=100 H SER 105 - HA PHE 79 OK 20 94 - 21 - 2509/3.0=4, 2518/3.0=4...(6) H LEU 15 - HA PHE 79 OK 17 99 - 17 - 4.6/10805=4, 2509/3.0=3...(5) H GLU 101 - HA PHE 79 lone 6 81 - 8 - 2509/3.0=1, 2518/3.0=1...(4) H LYS 13 - HA PHE 79 lone 5 79 - 7 - 2509/3.0=1, 10806/3.7=1...(4) H ALA 64 - HA PHE 79 lone 5 70 - 7 - 2518/3.0=1, 2509/3.0=1 H ALA 24 - HA PHE 79 lone 1 61 - 2 - Peak 2501 from cnoeabs.peaks (3.52, 3.79, 40.05 ppm; 4.40 A): 5 out of 6 assignments used, quality = 0.90: * HA VAL 76 + HB2 PHE 79 OK 68 100 - 68 - 2398/1.8=15, 7152/4.7=12...(15) HA THR 74 + HB2 PHE 79 OK 29 85 - 34 - 2510/1.8=6, 7152/4.7=5...(11) HA PRO 43 + HB2 PHE 79 OK 27 100 - 27 - 2510/1.8=6, 11283/4.1=5...(8) HD2 PRO 43 + HB2 PHE 79 OK 22 99 - 22 - 2510/1.8=5, 7152/4.7=3...(8) HB2 SER 38 + HB2 PHE 79 OK 20 73 - 27 - 2510/1.8=4, ~1094=4...(10) HA GLU 56 - HB2 PHE 79 lone 8 85 - 9 - 9527/1.8=2, 3.6/8517=1 Peak 2502 from cnoeabs.peaks (8.16, 3.79, 40.05 ppm; 3.92 A): 1 out of 8 assignments used, quality = 0.95: * H PHE 79 + HB2 PHE 79 OK 95 100 - 95 - 4.1=90, 7146/1.8=22...(9) HE3 TRP 42 - HB2 PHE 79 OK 22 100 - 22 - 2511/1.8=5, 2493/3.0=4...(7) H LEU 70 - HB2 PHE 79 OK 16 97 - 17 - 6941/2.4=6, 2511/1.8=3...(5) H PHE 10 - HB2 PHE 79 OK 16 97 - 17 - 2511/1.8=4, 2493/3.0=2...(5) H VAL 6 - HB2 PHE 79 lone 9 94 - 9 - 8671/3.0=2, 2511/1.8=2...(4) H LEU 109 - HB2 PHE 79 lone 5 71 - 7 - H VAL 29 - HB2 PHE 79 lone 4 68 - 6 - 2511/1.8=1, 4.1/8912=1 H HIS 111 - HB2 PHE 79 lone 2 85 - 2 - Peak 2503 from cnoeabs.peaks (4.74, 3.79, 40.05 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: * HA PHE 79 + HB2 PHE 79 OK 100 100 - 100 - 3.0=100 HA TRP 16 + HB2 PHE 79 OK 47 77 - 62 - 2512/1.8=11, 5667/2.4=9...(22) HA LEU 36 - HB2 PHE 79 OK 10 85 - 11 - 2512/1.8=3, 5667/2.4=2...(4) Peak 2504 from cnoeabs.peaks (3.79, 3.79, 40.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 79 + HB2 PHE 79 OK 100 100 - 100 Peak 2505 from cnoeabs.peaks (3.67, 3.79, 40.05 ppm; 3.68 A): 1 out of 11 assignments used, quality = 1.00: * HB3 PHE 79 + HB2 PHE 79 OK 100 100 - 100 - 1.8=100 HA LEU 83 - HB2 PHE 79 OK 43 92 - 47 - 5669/2.4=5, 3.8/10580=5...(18) HA2 GLY 97 - HB2 PHE 79 OK 19 100 - 19 - 2680=3, ~2683=2...(6) HB3 SER 38 - HB2 PHE 79 OK 14 70 - 20 - 1094/2.4=3, 1.8/2501=3...(8) HA GLN 50 - HB2 PHE 79 OK 10 73 - 14 - 1397/2.4=2, 3.6/2506=2...(4) HB3 SER 9 - HB2 PHE 79 poor 10 94 - 11 - 4.3/2502=2, 7146/4.1=1 HB2 SER 9 - HB2 PHE 79 poor 10 92 - 11 - 4.3/2502=2, 7146/4.1=1 HD2 PRO 35 - HB2 PHE 79 poor 9 79 - 11 - 5669/2.4=1 HA GLU 63 - HB2 PHE 79 lone 7 100 - 7 - 5669/2.4=1 HA GLN 96 - HB2 PHE 79 lone 6 79 - 8 - 3.6/7240=2, 5669/2.4=1 HB3 SER 34 - HB2 PHE 79 lone 5 97 - 5 - Peak 2506 from cnoeabs.peaks (7.68, 3.79, 40.05 ppm; 4.06 A): 1 out of 7 assignments used, quality = 1.00: * QD PHE 79 + HB2 PHE 79 OK 100 100 - 100 - 2.4=100 HE3 TRP 16 - HB2 PHE 79 OK 45 100 - 45 - 2515/1.8=6, 4.8/2503=6...(14) H LYS 84 - HB2 PHE 79 OK 43 85 - 50 - 2515/1.8=6, 3.6/2505=5...(20) H LEU 51 - HB2 PHE 79 OK 20 98 - 20 - 2515/1.8=3, 2497/3.0=2...(9) H VAL 69 - HB2 PHE 79 OK 19 100 - 19 - 6934/4.1=3, 2515/1.8=3...(7) H TYR 39 - HB2 PHE 79 poor 8 81 - 10 - 4.6/2501=2, 2515/1.8=2...(4) H GLU 94 - HB2 PHE 79 lone 3 63 - 4 - Peak 2509 from cnoeabs.peaks (8.88, 3.79, 40.05 ppm; 4.58 A): 1 out of 7 assignments used, quality = 0.99: * H TRP 80 + HB2 PHE 79 OK 99 100 - 99 - 4.7=96, 2518/1.8=24...(18) H SER 105 - HB2 PHE 79 OK 24 94 - 26 - 2518/1.8=5, 2500/3.0=5...(9) H LEU 15 - HB2 PHE 79 OK 22 99 - 22 - 2518/1.8=4, 2500/3.0=4...(5) H GLU 101 - HB2 PHE 79 poor 9 81 - 11 - 2518/1.8=2, 10806/2.4=2...(4) H LYS 13 - HB2 PHE 79 poor 8 79 - 11 - 10806/2.4=2, 2518/1.8=2 H ALA 64 - HB2 PHE 79 lone 7 70 - 10 - 2518/1.8=2, 10806/2.4=1...(4) H ALA 24 - HB2 PHE 79 lone 3 61 - 5 - Peak 2510 from cnoeabs.peaks (3.52, 3.67, 40.05 ppm; 4.48 A): 5 out of 6 assignments used, quality = 0.90: * HA VAL 76 + HB3 PHE 79 OK 70 100 - 70 - 2398=16, 2501/1.8=16...(16) HA PRO 43 + HB3 PHE 79 OK 27 100 - 27 - 2501/1.8=6, 11283/4.1=5...(8) HA THR 74 + HB3 PHE 79 OK 27 85 - 32 - 2501/1.8=7, 2398=6...(9) HD2 PRO 43 + HB3 PHE 79 OK 23 99 - 23 - 2501/1.8=5, 3.0/11096=4...(8) HB2 SER 38 + HB3 PHE 79 OK 21 73 - 28 - 2501/1.8=5, ~1094=4...(13) HA GLU 56 - HB3 PHE 79 lone 9 85 - 10 - 9527=2, 2501/1.8=2...(4) Peak 2511 from cnoeabs.peaks (8.16, 3.67, 40.05 ppm; 4.01 A): 1 out of 8 assignments used, quality = 0.98: * H PHE 79 + HB3 PHE 79 OK 98 100 - 98 - 4.1=96, 2502/1.8=22...(6) HE3 TRP 42 - HB3 PHE 79 OK 23 100 - 23 - 2502/1.8=5, 2493/3.0=4...(7) H PHE 10 - HB3 PHE 79 OK 21 97 - 21 - 2502/1.8=4, 6071=3...(7) H LEU 70 - HB3 PHE 79 OK 17 97 - 18 - 6941/2.4=6, 2502/1.8=4...(5) H VAL 6 - HB3 PHE 79 lone 9 94 - 9 - 8671/3.0=2, 2502/1.8=2...(5) H VAL 29 - HB3 PHE 79 lone 7 68 - 10 - 4.5/8171=1 H LEU 109 - HB3 PHE 79 lone 4 71 - 6 - 2502/1.8=1 H HIS 111 - HB3 PHE 79 lone 2 85 - 2 - Peak 2512 from cnoeabs.peaks (4.74, 3.67, 40.05 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 79 + HB3 PHE 79 OK 100 100 - 100 - 3.0=100 HA TRP 16 - HB3 PHE 79 OK 43 77 - 57 - 2503/1.8=11, 5667/2.4=9...(19) HA LEU 36 - HB3 PHE 79 OK 10 85 - 11 - 2503/1.8=2, 5667/2.4=2...(4) Peak 2513 from cnoeabs.peaks (3.79, 3.67, 40.05 ppm; 3.55 A): 2 out of 11 assignments used, quality = 1.00: * HB2 PHE 79 + HB3 PHE 79 OK 100 100 - 100 - 1.8=100 HA TRP 80 + HB3 PHE 79 OK 46 94 - 49 - 2.9/2518=12, ~2509=8...(13) HB3 TRP 16 - HB3 PHE 79 OK 42 99 - 43 - 437/2.4=6, 3.0/2512=6...(16) HA LYS 84 - HB3 PHE 79 OK 21 96 - 22 - 2.9/2515=4, 3205/2.4=3...(9) HA3 GLY 97 - HB3 PHE 79 OK 15 91 - 17 - 2683=3, ~2680=2, ~2505=2...(9) HA LYS 98 - HB3 PHE 79 OK 12 90 - 13 - 2.9/7244=2, 5668/2.4=2...(7) HD3 PRO 35 - HB3 PHE 79 poor 8 61 - 12 - HA ALA 73 - HB3 PHE 79 lone 8 90 - 9 - ~2329=1, 5668/2.4=1, 7145/4.1=1 HB2 SER 105 - HB3 PHE 79 lone 7 90 - 8 - 3.9/2518=2 HB3 SER 105 - HB3 PHE 79 lone 7 88 - 8 - 3.9/2518=2 HA ARG 44 - HB3 PHE 79 lone 4 92 - 4 - Peak 2514 from cnoeabs.peaks (3.67, 3.67, 40.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 79 + HB3 PHE 79 OK 100 100 - 100 Peak 2515 from cnoeabs.peaks (7.68, 3.67, 40.05 ppm; 4.09 A): 1 out of 7 assignments used, quality = 1.00: * QD PHE 79 + HB3 PHE 79 OK 100 100 - 100 - 2.4=100 HE3 TRP 16 - HB3 PHE 79 OK 39 100 - 39 - 2506/1.8=7, 2497/3.0=5...(10) H LYS 84 - HB3 PHE 79 OK 36 85 - 42 - 4.9/11096=7, 2506/1.8=7...(15) H LEU 51 - HB3 PHE 79 OK 19 98 - 19 - 2506/1.8=3, 2497/3.0=2...(8) H VAL 69 - HB3 PHE 79 OK 19 100 - 18 - 6934/4.1=4, 2506/1.8=3...(7) H TYR 39 - HB3 PHE 79 poor 10 81 - 12 - 4.6/2510=2, 3.6/1083=1...(5) H GLU 94 - HB3 PHE 79 lone 2 63 - 4 - Peak 2518 from cnoeabs.peaks (8.88, 3.67, 40.05 ppm; 4.60 A): 1 out of 7 assignments used, quality = 0.99: * H TRP 80 + HB3 PHE 79 OK 99 100 - 99 - 4.7=97, 2509/1.8=23...(13) H SER 105 - HB3 PHE 79 OK 22 94 - 24 - 2509/1.8=6, 2500/3.0=5...(6) H LEU 15 - HB3 PHE 79 OK 16 99 - 17 - 2509/1.8=5, 2500/3.0=4...(4) H ALA 64 - HB3 PHE 79 poor 9 70 - 12 - 2509/1.8=2, 6830=1...(5) H GLU 101 - HB3 PHE 79 lone 8 81 - 10 - 2509/1.8=2, 10806/2.4=2...(4) H LYS 13 - HB3 PHE 79 lone 7 79 - 8 - 2509/1.8=2, 10806/2.4=2 H ALA 24 - HB3 PHE 79 lone 2 61 - 3 - Peak 2519 from cnoeabs.peaks (8.88, 3.77, 62.23 ppm; 3.75 A): 1 out of 7 assignments used, quality = 1.00: * H TRP 80 + HA TRP 80 OK 100 100 - 100 - 2.9=100 H LEU 15 - HA TRP 80 OK 12 99 - 12 - 4.0/9999=2, 2539/3.0=2...(5) H GLU 101 - HA TRP 80 OK 10 81 - 13 - 7261/3.0=4, 10009/3.6=2...(4) H SER 105 - HA TRP 80 lone 9 94 - 10 - 4.5/10867=2, 10009/3.6=1...(4) H LYS 13 - HA TRP 80 lone 5 79 - 6 - H ALA 64 - HA TRP 80 lone 4 70 - 6 - 2.9/9998=1 H ALA 24 - HA TRP 80 lone 2 61 - 4 - Peak 2520 from cnoeabs.peaks (3.77, 3.77, 62.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 80 + HA TRP 80 OK 100 100 - 100 Peak 2521 from cnoeabs.peaks (3.24, 3.77, 62.23 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 80 + HA TRP 80 OK 100 100 - 100 - 3.0=100 HD2 PRO 100 - HA TRP 80 OK 23 81 - 28 - 7164/2.9=6, 2541/3.0=5...(10) Peak 2522 from cnoeabs.peaks (3.47, 3.77, 62.23 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TRP 80 + HA TRP 80 OK 100 100 - 100 - 3.0=100 HA ALA 95 - HA TRP 80 OK 20 100 - 20 - 2.9/10980=4, 7165/2.9=3...(7) HA LEU 51 - HA TRP 80 OK 17 100 - 16 - 7165/2.9=3, 2532/3.0=2...(5) HA ARG 66 - HA TRP 80 OK 11 96 - 11 - 7165/2.9=2, 3.0/9997=1 HA GLN 49 - HA TRP 80 lone 9 94 - 9 - 11172/4.7=2, 7165/2.9=1 HB2 SER 38 - HA TRP 80 lone 7 96 - 7 - 7165/2.9=2 Peak 2524 from cnoeabs.peaks (7.30, 3.77, 62.23 ppm; 4.22 A): 4 out of 13 assignments used, quality = 0.94: * HE3 TRP 80 + HA TRP 80 OK 78 100 - 78 - 4.7=70, 11291/3.6=14...(5) QE PHE 79 + HA TRP 80 OK 43 100 - 43 - 2.2/10006=11, ~7160=7...(12) QD PHE 99 + HA TRP 80 OK 39 100 - 39 - 10732/3.0=5, 4.5/2521=4...(20) H ASN 20 + HA TRP 80 OK 24 99 - 25 - 8861/6.4=9, 8114/7.7=5...(8) HH2 TRP 42 - HA TRP 80 OK 18 87 - 21 - 2.5/10980=5, ~11037=3...(6) QE PHE 104 - HA TRP 80 OK 15 99 - 15 - 2.2/10867=3, 7167/2.9=2...(4) HZ3 TRP 42 - HA TRP 80 OK 11 65 - 16 - 4.3/10980=4, ~7156=3...(4) HE3 TRP 60 - HA TRP 80 OK 10 100 - 10 - 5649/6.8=1, 10619/3.6=1...(4) HZ2 TRP 48 - HA TRP 80 lone 8 92 - 9 - ~11290=1 HZ PHE 10 - HA TRP 80 lone 6 92 - 7 - 10619/3.6=2 HE22 GLN 81 - HA TRP 80 lone 6 71 - 8 - 10619/3.6=4, 7167/2.9=1 HE3 TRP 48 - HA TRP 80 lone 6 81 - 7 - 9296/3.0=2, 7167/2.9=1 HE22 GLN 86 - HA TRP 80 lone 5 81 - 6 - 10584/10004=1, 10049/10580=1 Peak 2529 from cnoeabs.peaks (8.88, 3.24, 28.94 ppm; 5.21 A): 1 out of 7 assignments used, quality = 1.00: * H TRP 80 + HB2 TRP 80 OK 100 100 - 100 - 3.6=100 H GLU 101 - HB2 TRP 80 OK 29 81 - 36 - 3.5/2801=6, 7261=6...(11) H LEU 15 - HB2 TRP 80 OK 17 99 - 17 - 2539/1.8=4, 2519/3.0=4...(6) H SER 105 - HB2 TRP 80 OK 12 94 - 12 - 2539/1.8=3, 2519/3.0=3...(4) H LYS 13 - HB2 TRP 80 lone 7 79 - 9 - 2539/1.8=2, 2519/3.0=2 H ALA 64 - HB2 TRP 80 lone 6 70 - 8 - 2539/1.8=2, 2519/3.0=1, ~9998=1 H ALA 24 - HB2 TRP 80 lone 3 61 - 4 - Peak 2530 from cnoeabs.peaks (3.77, 3.24, 28.94 ppm; 5.80 A): 2 out of 8 assignments used, quality = 1.00: * HA TRP 80 + HB2 TRP 80 OK 100 100 - 100 - 3.0=100 HB2 PHE 79 + HB2 TRP 80 OK 57 94 - 60 - 2509/3.6=22, 2540/1.8=11...(11) HB3 TRP 16 - HB2 TRP 80 OK 32 100 - 32 - 7163/3.6=7, 2540/1.8=7...(8) HA LYS 84 - HB2 TRP 80 OK 16 70 - 23 - ~10006=7, 2540/1.8=3...(8) HA ARG 44 - HB2 TRP 80 lone 10 100 - 10 - ~1261=2, 2540/1.8=2...(4) HA3 GLY 97 - HB2 TRP 80 lone 8 100 - 8 - 2540/1.8=2, 7163/3.6=2, ~2680=1 HD3 PRO 35 - HB2 TRP 80 lone 7 92 - 7 - 2540/1.8=1, 7163/3.6=1 HB2 SER 34 - HB2 TRP 80 lone 4 73 - 5 - 8229/5.3=1 Peak 2531 from cnoeabs.peaks (3.24, 3.24, 28.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 80 + HB2 TRP 80 OK 100 100 - 100 Peak 2532 from cnoeabs.peaks (3.47, 3.24, 28.94 ppm; 5.54 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TRP 80 + HB2 TRP 80 OK 100 100 - 100 - 1.8=100 HA ALA 95 - HB2 TRP 80 OK 36 100 - 36 - 2522/3.0=6, 7165/3.6=5...(10) HA LEU 51 - HB2 TRP 80 OK 30 100 - 30 - 7165/3.6=5, 2522/3.0=5...(12) HA ARG 66 - HB2 TRP 80 OK 20 96 - 21 - 7165/3.6=3, 2522/3.0=3...(10) HA GLN 49 - HB2 TRP 80 OK 18 94 - 19 - 10904/4.2=4, ~8608=3...(8) HB2 SER 38 - HB2 TRP 80 OK 11 96 - 12 - 7165/3.6=3, 2522/3.0=2...(4) Peak 2534 from cnoeabs.peaks (7.30, 3.24, 28.94 ppm; 6.00 A): 4 out of 13 assignments used, quality = 1.00: * HE3 TRP 80 + HB2 TRP 80 OK 100 100 - 100 - 4.2=100 QD PHE 99 + HB2 TRP 80 OK 58 100 - 58 - 10732/1.8=10...(17) QE PHE 79 + HB2 TRP 80 OK 56 100 - 56 - ~10006=11, 7167/3.6=8...(15) H ASN 20 + HB2 TRP 80 OK 54 99 - 55 - 8861/5.3=24, 8114/6.5=19...(10) HH2 TRP 42 - HB2 TRP 80 OK 26 87 - 30 - ~10008=6, ~10980=5...(10) QE PHE 104 - HB2 TRP 80 OK 25 99 - 25 - ~10867=4, 10842/1.8=3...(11) HE3 TRP 60 - HB2 TRP 80 OK 21 100 - 21 - 5649/6.4=4, 5698/6.5=3...(8) HZ2 TRP 48 - HB2 TRP 80 OK 14 92 - 15 - ~11290=3, 2544/1.8=2...(5) HZ PHE 10 - HB2 TRP 80 OK 12 92 - 13 - 10619/4.6=3, 2544/1.8=1...(4) HZ3 TRP 42 - HB2 TRP 80 OK 12 65 - 18 - ~2524=2, ~2544=2...(9) HE22 GLN 81 - HB2 TRP 80 OK 11 71 - 16 - 10619/4.6=6, 7167/3.6=2...(6) HE3 TRP 48 - HB2 TRP 80 OK 11 81 - 14 - 9296/1.8=4, 8654/2427=3...(4) HE22 GLN 86 - HB2 TRP 80 lone 5 81 - 6 - Peak 2538 from cnoeabs.peaks (3.40, 3.47, 28.94 ppm; 4.76 A): 3 out of 3 assignments used, quality = 0.76: * HA ILE 77 + HB3 TRP 80 OK 67 100 - 68 - 2427/1.8=33, 7153/3.6=27...(8) HB3 TRP 48 + HB3 TRP 80 OK 17 100 - 17 - 7153/3.6=6, 4.2/9296=2...(5) HB3 PHE 40 + HB3 TRP 80 OK 11 100 - 11 - 7153/3.6=3, 2.5/10756=3 Peak 2539 from cnoeabs.peaks (8.88, 3.47, 28.94 ppm; 4.62 A): 1 out of 7 assignments used, quality = 1.00: * H TRP 80 + HB3 TRP 80 OK 100 100 - 100 - 3.6=100 H GLU 101 - HB3 TRP 80 OK 15 81 - 18 - 7261/1.8=7, 10009/4.6=3...(5) H LEU 15 - HB3 TRP 80 OK 14 99 - 14 - 2519/3.0=3, 2529/1.8=3...(5) H SER 105 - HB3 TRP 80 poor 10 94 - 10 - 2519/3.0=2, 2529/1.8=2 H LYS 13 - HB3 TRP 80 lone 6 79 - 7 - 2519/3.0=1, 2529/1.8=1 H ALA 64 - HB3 TRP 80 lone 5 70 - 7 - 2519/3.0=1, 2529/1.8=1 H ALA 24 - HB3 TRP 80 lone 2 61 - 4 - Peak 2540 from cnoeabs.peaks (3.77, 3.47, 28.94 ppm; 4.92 A): 2 out of 8 assignments used, quality = 1.00: * HA TRP 80 + HB3 TRP 80 OK 100 100 - 100 - 3.0=100 HB2 PHE 79 + HB3 TRP 80 OK 49 94 - 53 - 4.7/7165=20, ~10006=7...(11) HB3 TRP 16 - HB3 TRP 80 OK 33 100 - 33 - 7.3/10981=11, 7163/3.6=6...(8) HA LYS 84 - HB3 TRP 80 OK 12 70 - 18 - ~10006=5, 7158/3.6=2...(6) HA3 GLY 97 - HB3 TRP 80 lone 8 100 - 8 - 3.6/10150=2, 7163/3.6=1 HA ARG 44 - HB3 TRP 80 lone 8 100 - 7 - ~1261=1, 2530/1.8=1...(4) HD3 PRO 35 - HB3 TRP 80 lone 6 92 - 6 - 7163/3.6=1 HB2 SER 34 - HB3 TRP 80 lone 3 73 - 4 - Peak 2541 from cnoeabs.peaks (3.24, 3.47, 28.94 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 80 + HB3 TRP 80 OK 100 100 - 100 - 1.8=100 HD2 PRO 100 - HB3 TRP 80 OK 27 81 - 34 - 2521/3.0=7, 7164/3.6=6...(10) Peak 2542 from cnoeabs.peaks (3.47, 3.47, 28.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 80 + HB3 TRP 80 OK 100 100 - 100 Peak 2544 from cnoeabs.peaks (7.30, 3.47, 28.94 ppm; 5.36 A): 4 out of 13 assignments used, quality = 1.00: * HE3 TRP 80 + HB3 TRP 80 OK 100 100 - 100 - 4.2=100 QD PHE 99 + HB3 TRP 80 OK 58 100 - 58 - 10732=10, 4.5/2541=7...(17) QE PHE 79 + HB3 TRP 80 OK 52 100 - 52 - ~10006=9, 7167/3.6=7...(14) H ASN 20 + HB3 TRP 80 OK 45 99 - 46 - 8861/5.3=20, 8114/6.5=15...(8) HH2 TRP 42 - HB3 TRP 80 OK 22 87 - 26 - ~10008=5, ~10980=4...(8) QE PHE 104 - HB3 TRP 80 OK 22 99 - 22 - ~10867=3, 10842=3...(10) HE3 TRP 60 - HB3 TRP 80 OK 19 100 - 19 - 5649/6.4=3, 5698/6.5=2...(9) HZ2 TRP 48 - HB3 TRP 80 OK 18 92 - 19 - 6.5/2538=4, 2.8/11290=4...(7) HE3 TRP 48 - HB3 TRP 80 OK 16 81 - 20 - 4.2/2538=6, 9296=3...(5) HZ PHE 10 - HB3 TRP 80 OK 11 92 - 11 - 10619/4.6=2, 7167/3.6=1...(4) HZ3 TRP 42 - HB3 TRP 80 poor 10 65 - 15 - ~2524=2, 2524/3.0=2...(7) HE22 GLN 81 - HB3 TRP 80 poor 9 71 - 13 - 10619/4.6=5, 7167/3.6=2 HE22 GLN 86 - HB3 TRP 80 lone 4 81 - 5 - Peak 2548 from cnoeabs.peaks (1.35, 1.35, 26.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 83 + HG LEU 83 OK 100 100 - 100 Peak 2549 from cnoeabs.peaks (0.56, 1.35, 26.27 ppm; 3.06 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 83 + HG LEU 83 OK 100 100 - 100 - 2.1=100 QD1 LEU 83 + HG LEU 83 OK 59 59 - 100 - 2.1=100 QD1 ILE 77 - HG LEU 83 OK 23 88 - 26 - 10550/3.0=4, 10552/3.0=4...(10) HB2 PRO 43 - HG LEU 83 OK 14 91 - 16 - 10550/3.0=3, 10552/3.0=2...(9) Peak 2550 from cnoeabs.peaks (0.60, 1.35, 26.27 ppm; 3.00 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 83 + HG LEU 83 OK 100 100 - 100 - 2.1=100 QD2 LEU 83 + HG LEU 83 OK 59 59 - 100 - 2.1=100 QD1 ILE 77 - HG LEU 83 OK 21 96 - 22 - 10553/3.0=3, 10551/3.0=2...(9) HB2 PRO 43 - HG LEU 83 OK 12 94 - 12 - 10553/3.0=2, 10551/3.0=1...(8) QD2 LEU 12 - HG LEU 83 OK 11 84 - 13 - ~223=1, ~207=1, ~231=1...(5) Peak 2551 from cnoeabs.peaks (1.35, 0.56, 22.31 ppm; 2.59 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 83 + QD2 LEU 83 OK 100 100 - 100 - 2.1=100 HG3 LYS 88 + QD2 LEU 83 OK 51 77 - 66 - 3.0/10073=10...(24) HG3 LYS 84 - QD2 LEU 83 OK 26 87 - 30 - 1.8/10563=3, 2554/2.1=3...(12) HD3 LYS 84 - QD2 LEU 83 OK 25 92 - 27 - 1.8/10563=3, 2554/2.1=3...(12) HD3 LYS 58 - QD2 LEU 83 OK 14 99 - 15 - 2554/2.1=2, 10544/3.1=1...(5) HG3 LYS 31 - QD2 LEU 83 lone 9 93 - 9 - 3.0/10565=2, 870/10565=1 QB ALA 64 - QD2 LEU 83 lone 6 87 - 6 - HG LEU 17 - QD2 LEU 83 lone 2 73 - 3 - QB ALA 93 - QD2 LEU 83 lone 2 59 - 3 - QB ALA 3 - QD2 LEU 83 lone 0 70 - 1 - Peak 2552 from cnoeabs.peaks (0.56, 0.56, 22.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 83 + QD2 LEU 83 OK 100 100 - 100 Peak 2553 from cnoeabs.peaks (0.60, 0.56, 22.31 ppm; diagonal): 1 out of 1 assignment used, quality = 0.59: QD2 LEU 83 + QD2 LEU 83 OK 59 59 - 100 Reference assignment not found: QD1 LEU 83 - QD2 LEU 83 Peak 2554 from cnoeabs.peaks (1.35, 0.60, 26.39 ppm; 3.08 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 83 + QD1 LEU 83 OK 100 100 - 100 - 2.1=100 HG3 LYS 88 + QD1 LEU 83 OK 53 77 - 69 - 10075/2.1=13, ~10072=7...(30) HD3 LYS 84 - QD1 LEU 83 OK 33 92 - 36 - 2551/2.1=4, 1.8/10568=3...(15) HG3 LYS 84 - QD1 LEU 83 OK 32 87 - 38 - 2551/2.1=4, 1.8/10568=3...(15) HD3 LYS 58 - QD1 LEU 83 OK 19 99 - 19 - 2551/2.1=2, 10544/3.1=2...(4) HG3 LYS 31 - QD1 LEU 83 OK 11 93 - 11 - 2551/2.1=1, 3.0/10574=1 QB ALA 64 - QD1 LEU 83 lone 8 87 - 9 - 5.0/10575=1, 8409/3.1=1 HG LEU 17 - QD1 LEU 83 lone 4 73 - 5 - QB ALA 93 - QD1 LEU 83 lone 2 59 - 4 - QB ALA 3 - QD1 LEU 83 lone 1 70 - 1 - Peak 2555 from cnoeabs.peaks (0.56, 0.60, 26.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.59: QD1 LEU 83 + QD1 LEU 83 OK 59 59 - 100 Reference assignment not found: QD2 LEU 83 - QD1 LEU 83 Peak 2556 from cnoeabs.peaks (0.60, 0.60, 26.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 83 + QD1 LEU 83 OK 100 100 - 100 Peak 2557 from cnoeabs.peaks (2.25, 2.25, 34.01 ppm; diagonal): 3 out of 4 assignments used, quality = 1.00: * HG2 GLN 89 + HG2 GLN 89 OK 100 100 - 100 HG3 GLN 89 + HG3 GLN 89 OK 97 97 - 100 HG2 GLN 96 + HG2 GLN 96 OK 72 72 - 100 HG2 GLN 86 - HG2 GLN 86 OK 28 28 - 100 Peak 2558 from cnoeabs.peaks (2.24, 2.25, 34.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 HG2 GLN 96 + HG2 GLN 96 OK 59 59 - 100 Reference assignment not found: HG3 GLN 89 - HG2 GLN 89 Peak 2559 from cnoeabs.peaks (2.25, 2.24, 34.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 HG2 GLN 96 + HG2 GLN 96 OK 59 59 - 100 Reference assignment not found: HG2 GLN 89 - HG3 GLN 89 Peak 2560 from cnoeabs.peaks (2.24, 2.24, 34.01 ppm; diagonal): 3 out of 4 assignments used, quality = 1.00: * HG3 GLN 89 + HG3 GLN 89 OK 100 100 - 100 HG2 GLN 89 + HG2 GLN 89 OK 97 97 - 100 HG2 GLN 96 + HG2 GLN 96 OK 47 47 - 100 HG3 GLN 96 - HG3 GLN 96 OK 30 30 - 100 Peak 2561 from cnoeabs.peaks (0.78, 0.78, 16.92 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 90 + QG2 ILE 90 OK 100 100 - 100 QG2 ILE 28 + QG2 ILE 28 OK 100 100 - 100 QG2 ILE 23 + QG2 ILE 23 OK 73 73 - 100 Peak 2562 from cnoeabs.peaks (2.13, 0.78, 16.92 ppm; 4.00 A): 5 out of 24 assignments used, quality = 1.00: * HG12 ILE 90 + QG2 ILE 90 OK 100 100 - 100 - 3.2=100 HG2 GLU 94 + QG2 ILE 90 OK 77 99 - 78 - 10115/3.2=22, 10114=15...(39) HB3 GLU 94 + QG2 ILE 90 OK 71 96 - 74 - 3.0/10114=10, ~10115=9...(41) HG12 ILE 90 + QG2 ILE 28 OK 61 100 - 61 - 2.1/3555=7, ~757=7...(34) HB3 GLU 54 + QG2 ILE 90 OK 48 99 - 49 - 3546/2.1=5, 3562/3.2=4...(25) HG2 GLU 94 - QG2 ILE 28 OK 27 98 - 28 - 10115/3.2=6, 10114=6...(6) HB2 GLU 63 - QG2 ILE 90 OK 24 61 - 40 - 3.0/8174=3, 4.0/3549=2...(21) HG3 GLU 63 - QG2 ILE 90 OK 22 63 - 34 - 4.1/8174=2, 1.8/8395=2...(14) HB3 GLU 94 - QG2 ILE 28 OK 21 95 - 22 - 3.0/10114=4, ~10115=3...(8) HG2 GLU 63 - QG2 ILE 90 OK 21 61 - 34 - 4.1/8174=2, 1.8/8395=2...(14) HG12 ILE 90 - QG2 ILE 23 OK 20 88 - 22 - 3.8/3538=2, 4.7/7611=2...(7) HB2 GLU 63 - QG2 ILE 28 OK 13 60 - 22 - 3.0/8174=2, ~8171=2...(10) HG3 GLU 63 - QG2 ILE 28 OK 11 62 - 18 - 9665/4.0=2, 4.1/8174=2 HG2 GLU 63 - QG2 ILE 28 OK 11 60 - 18 - 9665/4.0=2, 4.1/8174=2 HB3 GLU 54 - QG2 ILE 28 OK 10 99 - 10 - ~8339=1 HB2 GLU 63 - QG2 ILE 23 poor 7 48 - 15 - ~1964=2, 4.0/619=2...(6) HG3 GLU 63 - QG2 ILE 23 poor 7 50 - 14 - ~8396=2, 8396/3.2=1...(5) HG2 GLU 63 - QG2 ILE 23 poor 7 48 - 14 - ~8396=2, 8396/3.2=1...(5) HG2 GLU 94 - QG2 ILE 23 lone 4 84 - 4 - HB3 GLU 54 - QG2 ILE 23 lone 4 86 - 4 - HB3 GLU 94 - QG2 ILE 23 lone 3 81 - 4 - HG2 GLU 110 - QG2 ILE 90 lone 2 77 - 2 - HG2 GLU 110 - QG2 ILE 28 lone 2 76 - 2 - HG2 GLU 110 - QG2 ILE 23 lone 1 62 - 1 - Peak 2563 from cnoeabs.peaks (1.95, 0.78, 16.92 ppm; 3.18 A): 2 out of 51 assignments used, quality = 1.00: * HG13 ILE 90 + QG2 ILE 90 OK 99 100 - 99 - 3.2=99 HB ILE 90 + QG2 ILE 90 OK 71 71 - 100 - 2.1=100 HG13 ILE 90 - QG2 ILE 28 OK 43 100 - 44 - 2.1/2564=6, ~757=4...(21) HB2 GLU 94 - QG2 ILE 90 OK 41 84 - 49 - 3.0/10114=6, ~10115=5...(24) HB ILE 90 - QG2 ILE 28 OK 30 70 - 42 - 3.2/2564=4, 3548/3.2=3...(22) HB2 GLU 54 - QG2 ILE 90 OK 29 100 - 30 - 10462/3.2=2, 1.8/2562=2...(10) HB3 LEU 70 - QG2 ILE 28 OK 25 99 - 26 - 4.0/766=2, 2214/4.1=2...(11) HB3 GLU 63 - QG2 ILE 90 OK 24 99 - 24 - 3.0/8174=2, 10462/3.2=2...(7) HB2 GLN 27 - QG2 ILE 28 OK 23 90 - 26 - ~9032=5, 6352/4.0=4...(8) HB3 GLN 27 - QG2 ILE 28 OK 22 86 - 26 - ~9032=5, 6352/4.0=4...(8) HB3 LEU 70 - QG2 ILE 90 OK 22 100 - 22 - ~2219=1, 2.9/11285=1...(9) HB VAL 69 - QG2 ILE 90 OK 17 94 - 18 - 3.0/2169=2, 2.1/2191=2...(4) HB3 GLU 63 - QG2 ILE 28 OK 15 98 - 15 - 3.0/8174=1, ~8171=1 HB3 LEU 70 - QG2 ILE 23 OK 14 87 - 16 - ~8935=3, ~10485=1, 2221/4.4=1 HB VAL 69 - QG2 ILE 28 OK 14 93 - 15 - 4.4/766=2, 2.1/2191=2...(5) HB3 GLN 89 - QG2 ILE 90 OK 13 100 - 13 - 3516/4.0=9 HG13 ILE 90 - QG2 ILE 23 OK 13 88 - 14 - 3.8/3538=1, 2.1/3555=1 HB2 GLU 94 - QG2 ILE 28 OK 10 83 - 13 - 3.0/10114=2, 3.0/10117=2...(4) HB ILE 90 - QG2 ILE 23 OK 10 57 - 18 - 3.0/3538=2, ~620=1...(4) HB2 GLN 72 - QG2 ILE 90 poor 8 61 - 14 - 4.0/9859=1, ~9878=1 HB3 GLU 63 - QG2 ILE 23 lone 8 84 - 10 - ~1964=1, 4.0/619=1, 3.0/8174=1 HB2 LYS 31 - QG2 ILE 28 lone 8 84 - 10 - 4.6/10336=2, 3.0/9095=2 HB VAL 69 - QG2 ILE 23 lone 8 78 - 10 - HB2 GLN 27 - QG2 ILE 90 lone 7 91 - 8 - 4.6/759=1 HB3 GLN 27 - QG2 ILE 90 lone 7 87 - 8 - 4.6/759=1 HB3 GLU 101 - QG2 ILE 90 lone 7 100 - 7 - HB2 LYS 31 - QG2 ILE 90 lone 7 85 - 8 - 3.0/9095=1 HB2 GLU 54 - QG2 ILE 28 lone 6 100 - 6 - HG3 PRO 100 - QG2 ILE 90 lone 6 99 - 6 - HG2 PRO 100 - QG2 ILE 90 lone 6 99 - 6 - HG3 PRO 100 - QG2 ILE 28 lone 5 99 - 5 - HG2 PRO 100 - QG2 ILE 28 lone 5 99 - 5 - HB2 GLN 27 - QG2 ILE 23 lone 3 75 - 4 - HB3 GLN 27 - QG2 ILE 23 lone 3 71 - 4 - HB3 GLN 89 - QG2 ILE 23 lone 3 88 - 3 - 4.7/7611=1 HB3 GLN 89 - QG2 ILE 28 lone 3 100 - 3 - HB2 GLN 72 - QG2 ILE 28 lone 2 60 - 4 - HB3 GLU 101 - QG2 ILE 28 lone 2 99 - 2 - HB2 GLU 54 - QG2 ILE 23 lone 2 88 - 3 - HB2 LYS 31 - QG2 ILE 23 lone 2 69 - 3 - HB2 GLN 72 - QG2 ILE 23 lone 2 48 - 5 - 4.6/11154=2 HB3 GLN 19 - QG2 ILE 90 lone 2 84 - 2 - HG3 PRO 43 - QG2 ILE 28 lone 2 79 - 2 - HB2 GLU 94 - QG2 ILE 23 lone 1 68 - 2 - HG3 PRO 43 - QG2 ILE 23 lone 1 65 - 2 - HB3 GLN 19 - QG2 ILE 28 lone 1 83 - 2 - HG3 PRO 43 - QG2 ILE 90 lone 1 81 - 2 - HB3 GLU 101 - QG2 ILE 23 lone 1 86 - 1 - HG2 PRO 100 - QG2 ILE 23 lone 1 86 - 1 - HG3 PRO 100 - QG2 ILE 23 lone 1 86 - 1 - HB3 GLN 19 - QG2 ILE 23 lone 1 68 - 1 - Peak 2564 from cnoeabs.peaks (0.66, 0.78, 16.92 ppm; 2.40 A): 5 out of 12 assignments used, quality = 0.91: QD1 ILE 28 + QG2 ILE 28 OK 58 88 - 66 - 3.2=41, 757/2.1=7...(12) * QD1 ILE 90 + QG2 ILE 90 OK 50 100 - 50 - 3.2=42, 2.1/3554=3, 3570/4.0=2 QD1 ILE 90 + QG2 ILE 28 OK 30 100 - 30 - 3573=4, 757/2.1=3...(10) QD1 ILE 28 + QG2 ILE 90 OK 22 90 - 25 - 786=3, 2.1/770=2...(9) QG2 VAL 21 + QG2 ILE 28 OK 18 64 - 28 - 11149=4, 2.1/8141=4...(14) QD2 LEU 12 - QG2 ILE 90 poor 9 71 - 12 - 3548/2.1=1, 2.1/8931=1 QD2 LEU 12 - QG2 ILE 23 poor 8 57 - 14 - 8777/2.1=2, ~8155=1...(5) QD1 ILE 90 - QG2 ILE 23 lone 6 88 - 7 - 2573=1 QD1 ILE 28 - QG2 ILE 23 lone 6 73 - 9 - 786=1 QG2 VAL 21 - QG2 ILE 90 lone 5 65 - 8 - 2.1/8141=1, 11149=1 QD2 LEU 12 - QG2 ILE 28 lone 3 70 - 5 - QG2 VAL 21 - QG2 ILE 23 lone 2 51 - 4 - Peak 2565 from cnoeabs.peaks (0.78, 2.13, 29.27 ppm; 4.48 A): 6 out of 48 assignments used, quality = 1.00: * QG2 ILE 90 + HG12 ILE 90 OK 100 100 - 100 - 3.2=100 QG2 ILE 90 + HB3 GLU 94 OK 78 95 - 83 - ~10115=12, 10114/3.0=12...(51) QG2 ILE 28 + HG12 ILE 90 OK 69 100 - 70 - ~757=8, 3555/2.1=7...(37) QD1 ILE 11 + HG12 ILE 90 OK 61 96 - 64 - ~8763=11, ~8764=10...(25) QG2 ILE 90 + HB3 GLU 54 OK 57 99 - 58 - 2.1/3546=5, 3.2/3562=5...(33) QG2 VAL 69 + HB3 GLU 94 OK 46 95 - 49 - 2183/3.0=6, 10114/3.0=6...(20) QD1 ILE 67 - HB2 GLU 63 OK 37 50 - 74 - 8433/3.0=14, 8433/3.0=14...(21) QD2 LEU 36 - HG12 ILE 90 OK 35 99 - 36 - 9169/1.8=4, 9169/3.0=4...(16) QD1 ILE 11 - HB3 GLU 54 OK 35 94 - 38 - 8052/3.0=4, 2.1/9473=3...(18) QG2 VAL 69 - HG12 ILE 90 OK 30 100 - 30 - ~9811=3, 2184/1.8=2...(13) QG2 ILE 90 - HB2 GLU 63 OK 28 60 - 47 - 8174/3.0=4, 3549/4.0=3...(26) QG2 ILE 28 - HB3 GLU 94 OK 26 95 - 27 - 10114/3.0=4, ~10115=4...(9) QG2 ILE 23 - HG12 ILE 90 OK 25 90 - 27 - 3538/3.8=3, 7611/4.7=2...(12) QD1 ILE 23 - HG12 ILE 90 OK 22 82 - 27 - 643/4.7=3, 3538/3.8=2...(6) HB3 LEU 55 - HB3 GLU 54 OK 17 96 - 17 - 4.0/6699=11, ~11013=1...(4) QD1 ILE 67 - HG12 ILE 90 OK 16 92 - 17 - 8432/1.8=2, ~9756=1 QG2 ILE 28 - HB2 GLU 63 OK 16 60 - 27 - ~8171=3, 8174/3.0=2...(13) HG2 LYS 52 - HG12 ILE 90 OK 15 98 - 15 - QD2 LEU 36 - HB2 GLU 63 OK 15 58 - 26 - 9162/3.0=3, ~9163=3...(14) HB3 LEU 55 - HG12 ILE 90 OK 14 98 - 15 - 4.0/6699=3 QD2 LEU 36 - HB3 GLU 54 OK 13 98 - 14 - 8247/9189=2, 6704/4.6=2 QG2 VAL 69 - HB3 GLU 54 OK 13 99 - 13 - 6704/4.6=1, 8455/1449=1 QG2 ILE 28 - HB3 GLU 54 OK 13 99 - 13 - ~8339=2 QD1 ILE 67 - HB3 GLU 94 OK 12 83 - 14 - 10114/3.0=2, 10117/3.0=1 HG2 LYS 52 - HB3 GLU 54 OK 10 96 - 11 - 4.8/9486=2, 6704/4.6=2...(4) HB3 LEU 55 - HB2 GLU 63 OK 10 56 - 19 - 1672/3.0=2, ~1964=2...(6) QD1 ILE 67 - HB3 GLU 54 lone 9 89 - 10 - 6704/4.6=1, 8432/1.8=1 QG2 ILE 23 - HB2 GLU 63 poor 8 48 - 17 - ~1964=3, 619/4.0=3...(7) QD1 ILE 23 - HB2 GLU 63 poor 8 42 - 19 - ~1964=5, 643/4.0=4...(5) QD2 LEU 109 - HB3 GLU 54 lone 8 80 - 10 - 10739/4.0=3, 2.1/10683=1 QD2 LEU 36 - HB3 GLU 94 lone 8 93 - 8 - 10114/3.0=1 QD1 ILE 11 - HB3 GLU 94 lone 7 88 - 8 - HB3 LEU 55 - HB3 GLU 94 lone 7 91 - 7 - 4.0/6699=3 QG1 VAL 29 - HG12 ILE 90 lone 6 79 - 8 - QD2 LEU 109 - HG12 ILE 90 lone 6 82 - 7 - QD1 ILE 23 - HB3 GLU 54 lone 5 80 - 7 - 6704/4.6=1 HG2 LYS 52 - HB3 GLU 94 lone 5 91 - 6 - QG1 VAL 29 - HB2 GLU 63 poor 5 40 - 11 - 8198/3.0=2, 8198/3.0=2...(7) QG2 ILE 23 - HB3 GLU 54 lone 4 87 - 5 - QG2 VAL 69 - HB2 GLU 63 lone 4 60 - 7 - ~8394=1 HG2 LYS 52 - HB2 GLU 63 lone 4 56 - 7 - QG2 ILE 23 - HB3 GLU 94 lone 4 81 - 4 - QD1 ILE 23 - HB3 GLU 94 lone 3 73 - 4 - QG1 VAL 29 - HB3 GLU 94 lone 3 70 - 4 - QG1 VAL 29 - HB3 GLU 54 lone 3 76 - 4 - QD2 LEU 109 - HB3 GLU 94 lone 3 73 - 4 - QD1 ILE 11 - HB2 GLU 63 lone 2 54 - 4 - QD2 LEU 109 - HB2 GLU 63 lone 1 42 - 2 - Peak 2566 from cnoeabs.peaks (2.13, 2.13, 29.27 ppm; diagonal): 3 out of 4 assignments used, quality = 1.00: * HG12 ILE 90 + HG12 ILE 90 OK 100 100 - 100 HB3 GLU 54 + HB3 GLU 54 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 88 88 - 100 HB2 GLU 63 - HB2 GLU 63 OK 30 30 - 100 Peak 2567 from cnoeabs.peaks (1.95, 2.13, 29.27 ppm; 2.48 A): 5 out of 68 assignments used, quality = 1.00: * HG13 ILE 90 + HG12 ILE 90 OK 100 100 - 100 - 1.8=100 HB2 GLU 54 + HB3 GLU 54 OK 99 99 - 100 - 1.8=100 HB2 GLU 94 + HB3 GLU 94 OK 75 75 - 100 - 1.8=100 HB3 GLU 63 + HB2 GLU 63 OK 56 56 - 100 - 1.8=100 HB ILE 90 + HG12 ILE 90 OK 45 71 - 64 - 3.0=56, ~3555=2, ~2564=2...(10) HG13 ILE 90 - HB3 GLU 94 OK 38 95 - 40 - ~10115=4, ~10118=3...(16) HB2 GLU 94 - HG12 ILE 90 OK 30 84 - 36 - ~10115=4, 3.0/2620=3...(15) HB2 GLU 54 - HB3 GLU 94 OK 27 94 - 29 - 3.0/1649=3, 3.0/1617=3...(9) HG13 ILE 90 - HB3 GLU 54 OK 26 99 - 26 - 1648/3.0=2, 1616/3.0=2...(9) HB2 GLU 54 - HG12 ILE 90 OK 25 100 - 25 - 3.0/1649=3, 3.0/1617=2...(8) HB ILE 90 - HB3 GLU 94 OK 22 63 - 34 - ~10115=2, 2611/3.0=2...(12) HB2 GLU 94 - HB3 GLU 54 OK 21 81 - 27 - 3.0/2592=2, 1648/3.0=2...(11) HB3 GLU 63 - HG12 ILE 90 OK 14 99 - 15 - 1974=1 HB ILE 90 - HB3 GLU 54 OK 14 69 - 21 - 3.2/2568=1, 1648/3.0=1...(4) HB3 GLU 101 - HB3 GLU 54 OK 14 98 - 14 - 1.8/1636=1, ~2846=1 HB VAL 69 - HB3 GLU 94 OK 13 86 - 15 - 2177/3.0=2, 3.0/2603=1, ~10114=1 HG13 ILE 90 - HB2 GLU 63 OK 11 60 - 19 - 1974=2, 1958/3.0=2, 6823/4.0=1 HB3 LEU 70 - HG12 ILE 90 lone 9 100 - 9 - HG3 PRO 100 - HB3 GLU 54 lone 7 98 - 8 - HG2 PRO 100 - HB3 GLU 54 lone 7 98 - 8 - HB3 GLN 89 - HG12 ILE 90 lone 7 100 - 7 - 3516/4.7=4 HB2 GLN 72 - HB3 GLU 94 poor 7 54 - 14 - HB VAL 69 - HG12 ILE 90 lone 7 94 - 7 - HB2 GLN 72 - HB3 GLU 54 poor 6 59 - 10 - HB3 GLU 101 - HG12 ILE 90 lone 5 100 - 5 - HB2 GLN 72 - HG12 ILE 90 lone 5 61 - 8 - HB3 GLU 63 - HB3 GLU 54 lone 4 97 - 4 - HB ILE 90 - HB2 GLU 63 poor 4 36 - 12 - HB2 GLN 27 - HB2 GLU 63 lone 4 49 - 9 - HB3 LEU 70 - HB3 GLU 54 lone 4 99 - 4 - HB3 GLN 27 - HB2 GLU 63 lone 4 46 - 9 - HB3 GLU 101 - HB3 GLU 94 lone 4 93 - 4 - HB VAL 69 - HB3 GLU 54 lone 3 92 - 4 - HB3 GLN 89 - HB3 GLU 94 lone 3 95 - 3 - HG3 PRO 100 - HG12 ILE 90 lone 3 99 - 3 - HG2 PRO 100 - HG12 ILE 90 lone 3 99 - 3 - HB3 GLN 89 - HB3 GLU 54 lone 3 99 - 3 - HB3 LEU 70 - HB2 GLU 63 lone 3 59 - 5 - HB3 GLU 101 - HB2 GLU 63 lone 3 58 - 5 - HB2 GLN 27 - HG12 ILE 90 lone 3 91 - 3 - HB2 GLU 54 - HB2 GLU 63 lone 3 59 - 4 - HB2 LYS 31 - HG12 ILE 90 lone 3 85 - 3 - HB3 GLN 27 - HG12 ILE 90 lone 2 87 - 3 - HB3 GLN 19 - HB3 GLU 54 lone 2 81 - 3 - HB3 GLN 19 - HB3 GLU 94 lone 2 75 - 3 - HB3 GLU 63 - HB3 GLU 94 lone 2 91 - 2 - HB2 GLN 27 - HB3 GLU 94 lone 2 82 - 2 - HB3 GLN 89 - HB2 GLU 63 lone 2 60 - 3 - 3516/4.0=1 HB3 GLN 27 - HB3 GLU 94 lone 2 78 - 2 - HG3 PRO 100 - HB3 GLU 94 lone 2 93 - 2 - HG2 PRO 100 - HB3 GLU 94 lone 2 93 - 2 - HB2 GLN 27 - HB3 GLU 54 lone 2 88 - 2 - HB3 GLN 27 - HB3 GLU 54 lone 2 84 - 2 - HG2 PRO 100 - HB2 GLU 63 lone 2 58 - 3 - HG3 PRO 100 - HB2 GLU 63 lone 2 58 - 3 - HB3 LEU 70 - HB3 GLU 94 lone 2 94 - 2 - HB2 LYS 31 - HB3 GLU 54 lone 1 83 - 1 - HB3 GLN 19 - HG12 ILE 90 lone 1 84 - 1 - HB VAL 69 - HB2 GLU 63 lone 1 51 - 2 - HG3 PRO 43 - HB3 GLU 94 lone 1 72 - 1 - HG3 PRO 43 - HB3 GLU 54 lone 1 78 - 1 - HB2 LYS 31 - HB3 GLU 94 lone 1 76 - 1 - HB2 GLU 94 - HB2 GLU 63 lone 1 44 - 2 - HB2 LYS 31 - HB2 GLU 63 lone 1 45 - 2 - HG3 PRO 43 - HG12 ILE 90 lone 1 81 - 1 - HG3 PRO 43 - HB2 GLU 63 lone 1 41 - 1 - HB2 GLN 72 - HB2 GLU 63 lone 0 30 - 1 - HB3 GLN 19 - HB2 GLU 63 lone 0 44 - 0 - Peak 2568 from cnoeabs.peaks (0.66, 2.13, 29.27 ppm; 3.94 A): 4 out of 16 assignments used, quality = 1.00: * QD1 ILE 90 + HG12 ILE 90 OK 100 100 - 100 - 2.1=100 QD1 ILE 90 + HB3 GLU 94 OK 77 95 - 82 - 10115/3.0=22...(49) QD1 ILE 28 + HG12 ILE 90 OK 55 90 - 62 - 3548/3.0=6, ~773=6...(29) QD1 ILE 90 + HB3 GLU 54 OK 55 99 - 56 - 2574=6, 10462/1.8=4...(28) QD1 ILE 90 - HB2 GLU 63 OK 25 60 - 42 - 3570/4.0=4, 10462/1.8=3...(23) QD1 ILE 28 - HB3 GLU 94 OK 23 81 - 28 - 10115/3.0=7, 10118/3.0=5...(10) QD2 LEU 12 - HG12 ILE 90 OK 23 71 - 32 - 3548/3.0=4, 2.1/10683=3...(15) QG2 VAL 21 - HG12 ILE 90 OK 17 65 - 26 - ~10933=4, ~581=2...(11) QD1 ILE 28 - HB3 GLU 54 OK 10 87 - 12 - ~8339=2, 9052/3.0=1 QG2 VAL 21 - HB3 GLU 94 poor 10 57 - 17 - 10121/4.2=6, 10108/3.9=4...(4) QD1 ILE 28 - HB2 GLU 63 poor 9 48 - 20 - ~9662=2, ~9050=2...(7) QD2 LEU 12 - HB3 GLU 54 poor 8 69 - 11 - ~8344=1, 2.1/10683=1, 8075/1.8=1 QG2 VAL 21 - HB3 GLU 54 lone 4 63 - 6 - 10864/4.6=1 QD2 LEU 12 - HB3 GLU 94 lone 4 63 - 6 - QD2 LEU 12 - HB2 GLU 63 lone 2 36 - 4 - 240/4.4=1 QG2 VAL 21 - HB2 GLU 63 lone 1 32 - 2 - Peak 2569 from cnoeabs.peaks (0.78, 1.95, 29.27 ppm; 4.20 A): 6 out of 72 assignments used, quality = 1.00: * QG2 ILE 90 + HG13 ILE 90 OK 100 100 - 100 - 3.2=100 QD1 ILE 67 + HB3 GLU 63 OK 66 87 - 77 - 8433/3.0=13, 8433/3.0=13...(22) QG2 ILE 28 + HG13 ILE 90 OK 66 100 - 66 - ~757=7, 3555/2.1=7...(37) QG2 ILE 90 + HB2 GLU 94 OK 59 82 - 73 - 10114/3.0=11, ~10115=10...(43) QD1 ILE 11 + HG13 ILE 90 OK 56 96 - 58 - ~8763=10, ~8764=9...(22) QG2 ILE 90 + HB2 GLU 54 OK 50 100 - 50 - ~3546=3, 2562/1.8=3...(24) QG2 ILE 90 - HB3 GLU 63 OK 39 97 - 41 - 8174/3.0=3, 3.2/10462=3...(22) QD2 LEU 36 - HG13 ILE 90 OK 39 99 - 39 - 9169=4, 2.1/8253=4...(20) QG2 VAL 69 - HB2 GLN 72 OK 38 61 - 63 - 8460/4.5=8, 9807/3.0=8...(21) QG2 VAL 69 - HB2 GLU 94 OK 37 82 - 46 - 2183/3.0=6, 10114/3.0=5...(18) QG2 VAL 69 - HG13 ILE 90 OK 34 100 - 34 - ~9811=2, 2184=2...(14) QD1 ILE 11 - HB2 GLU 54 OK 31 96 - 32 - 8052/3.0=4, ~8344=3...(17) QD1 ILE 11 - HB3 GLU 101 OK 29 94 - 31 - 8052/1.8=3, 11206/3.0=3...(15) QD2 LEU 36 - HB3 GLU 63 OK 26 95 - 28 - 9162/3.0=3, 9169=3...(13) QG2 ILE 28 - HB3 GLU 63 OK 25 97 - 26 - ~8171=2, 8174/3.0=2...(14) QG2 ILE 23 - HG13 ILE 90 OK 23 90 - 25 - 3538/3.8=3, 7611/4.7=2...(12) QD1 ILE 23 - HG13 ILE 90 OK 21 82 - 25 - 643/4.7=2, 3538/3.8=2...(5) HB3 LEU 55 - HB3 GLU 63 OK 20 94 - 21 - 1672/3.0=2, ~1964=2...(8) QD1 ILE 67 - HG13 ILE 90 OK 20 92 - 21 - 8432=2, 2.1/9756=1 QG2 ILE 28 - HB2 GLU 94 OK 18 82 - 22 - 10114/3.0=4, ~10115=3...(10) HG2 LYS 52 - HG13 ILE 90 OK 16 98 - 16 - QG2 ILE 90 - HB2 GLN 72 OK 15 61 - 25 - 9859/4.0=3, ~9878=2...(10) QD1 ILE 11 - HB2 GLN 72 OK 15 55 - 28 - 11206/1.8=3, 9859/4.0=3...(14) HB3 LEU 55 - HG13 ILE 90 OK 15 98 - 15 - 4.0/6698=2 QG2 ILE 23 - HB3 GLU 63 OK 15 84 - 17 - ~1964=3, 619/4.0=3...(6) QD1 ILE 23 - HB3 GLU 63 OK 14 77 - 18 - ~1964=4, 643/4.0=3...(5) HB3 LEU 55 - HB2 GLU 54 OK 14 97 - 14 - 4.0/6698=6, 3.0/1973=1 QG2 VAL 69 - HB2 GLU 54 OK 13 100 - 13 - 6704/4.6=1 QG2 ILE 90 - HB3 GLU 101 OK 13 99 - 13 - 3.2/10462=1 QD2 LEU 36 - HB2 GLU 54 OK 13 99 - 13 - 6704/4.6=2, 8247/9192=1, 9169=1 QG2 ILE 28 - HB2 GLU 54 OK 12 100 - 12 - ~8339=1 QG2 VAL 69 - HB3 GLU 63 OK 11 97 - 11 - ~8394=1 QD1 ILE 67 - HB2 GLU 54 OK 10 91 - 11 - 8432=1, 6704/4.6=1 QG1 VAL 29 - HB3 GLU 63 OK 10 73 - 14 - ~8194=2, 8198/3.0=1...(6) QG2 VAL 69 - HB3 GLU 101 OK 10 99 - 10 - ~10615=1 HG2 LYS 52 - HB2 GLU 54 poor 10 97 - 10 - 4.8/9451=2, 6704/4.6=1...(4) HG2 LYS 52 - HB3 GLU 63 lone 9 94 - 9 - QD1 ILE 67 - HB2 GLU 94 poor 8 70 - 11 - 10114/3.0=2, 8433/1.8=1...(4) HG2 LYS 52 - HB2 GLN 72 poor 8 58 - 13 - 1538/4.6=4, 9885/4.5=3...(4) QG1 VAL 29 - HG13 ILE 90 lone 7 79 - 9 - QD2 LEU 109 - HB2 GLU 54 lone 6 81 - 8 - 10739/4.0=3 QD2 LEU 36 - HB2 GLU 94 lone 6 79 - 8 - 10114/3.0=1 QD1 ILE 67 - HB3 GLU 101 lone 6 89 - 6 - 8441/4.0=1 QD1 ILE 11 - HB3 GLU 63 lone 5 92 - 6 - QD2 LEU 36 - HB2 GLN 72 lone 5 59 - 9 - 8238/4.5=1 QD2 LEU 109 - HG13 ILE 90 lone 5 82 - 6 - QD1 ILE 11 - HB2 GLU 94 lone 5 75 - 6 - QG2 ILE 28 - HB2 GLN 72 lone 5 61 - 8 - 11154/4.6=2, 9859/4.0=2 QD1 ILE 23 - HB2 GLU 54 lone 5 81 - 6 - 6704/4.6=1 QG2 ILE 23 - HB2 GLN 72 lone 4 49 - 9 - 11154/4.6=4, 9859/4.0=1 HB3 LEU 55 - HB2 GLU 94 lone 4 77 - 6 - 4.0/6698=2 QG2 ILE 28 - HB3 GLU 101 lone 4 99 - 4 - QG2 ILE 23 - HB2 GLU 54 lone 4 89 - 5 - QD1 ILE 67 - HB2 GLN 72 lone 4 51 - 8 - 9859/4.0=2, 9885/4.5=1 QD1 ILE 23 - HB2 GLN 72 lone 4 44 - 9 - 8744/4.6=3 QD2 LEU 36 - HB3 GLU 101 lone 4 97 - 4 - HG2 LYS 52 - HB2 GLU 94 lone 4 77 - 5 - HB3 LEU 55 - HB3 GLU 101 lone 4 96 - 4 - HB3 LEU 55 - HB2 GLN 72 lone 3 58 - 6 - QD2 LEU 109 - HB2 GLN 72 lone 3 44 - 7 - 10492/4.6=2 HG2 LYS 52 - HB3 GLU 101 lone 3 96 - 3 - QG1 VAL 29 - HB2 GLU 54 lone 3 78 - 3 - QG2 ILE 23 - HB2 GLU 94 lone 3 67 - 4 - QG1 VAL 29 - HB2 GLU 94 lone 2 58 - 4 - QG1 VAL 29 - HB2 GLN 72 lone 2 41 - 5 - 9859/4.0=1 QD1 ILE 23 - HB3 GLU 101 lone 2 79 - 3 - QG2 ILE 23 - HB3 GLU 101 lone 2 87 - 2 - QD1 ILE 23 - HB2 GLU 94 lone 2 61 - 3 - QD2 LEU 109 - HB3 GLU 101 lone 2 79 - 2 - QD2 LEU 109 - HB3 GLU 63 lone 2 77 - 2 - QD2 LEU 109 - HB2 GLU 94 lone 2 61 - 3 - QG1 VAL 29 - HB3 GLU 101 lone 1 76 - 2 - Peak 2570 from cnoeabs.peaks (2.13, 1.95, 29.27 ppm; 2.40 A): 5 out of 48 assignments used, quality = 1.00: * HG12 ILE 90 + HG13 ILE 90 OK 100 100 - 100 - 1.8=100 HB3 GLU 54 + HB2 GLU 54 OK 99 99 - 100 - 1.8=100 HB3 GLU 94 + HB2 GLU 94 OK 75 75 - 100 - 1.8=100 HB2 GLU 63 + HB3 GLU 63 OK 56 56 - 100 - 1.8=100 HG2 GLU 94 + HB2 GLU 94 OK 54 78 - 69 - 3.0=51, 2610/3.0=9...(14) HG3 GLU 63 - HB3 GLU 63 OK 40 58 - 68 - 3.0=52, 1.8/1989=6...(14) HG2 GLU 94 - HG13 ILE 90 OK 40 99 - 40 - 10115/2.1=9, 2611=4...(12) HG2 GLU 63 - HB3 GLU 63 OK 38 56 - 68 - 3.0=52, 1.8/1989=6...(14) HB3 GLU 94 - HG13 ILE 90 OK 36 96 - 38 - ~10115=4, 1634=2...(15) HG12 ILE 90 - HB2 GLU 94 OK 27 82 - 33 - ~10115=4, 2620/3.0=3...(15) HB3 GLU 94 - HB2 GLU 54 OK 26 96 - 27 - 1649/3.0=3, 1617/3.0=3...(8) HB3 GLU 54 - HG13 ILE 90 OK 24 99 - 24 - 3.0/1648=2, 3.0/1616=2...(8) HG2 GLU 94 - HB2 GLU 54 OK 23 98 - 24 - 2614/3.0=3, 2611=3...(8) HG12 ILE 90 - HB2 GLU 54 OK 23 100 - 23 - 1649/3.0=2, 1617/3.0=2...(5) HB3 GLU 54 - HB2 GLU 94 OK 19 80 - 24 - 2592/3.0=2, 3.0/1648=2...(9) HB3 GLU 54 - HB3 GLU 101 OK 13 98 - 13 - 1636/1.8=1 HG12 ILE 90 - HB3 GLU 63 OK 12 97 - 13 - HB2 GLU 63 - HG13 ILE 90 OK 10 61 - 17 - 3.0/1958=2, 1968=2, 4.0/6823=1 HG3 GLU 63 - HG13 ILE 90 poor 9 63 - 15 - 1.8/1989=1, 4.1/1958=1...(4) HG2 GLU 63 - HG13 ILE 90 poor 9 61 - 15 - 1.8/1989=1, 4.1/1958=1...(4) HB3 GLU 94 - HB2 GLN 72 poor 7 55 - 13 - HB3 GLU 54 - HB2 GLN 72 lone 6 60 - 9 - HG12 ILE 90 - HB3 GLU 101 lone 5 99 - 5 - HG2 GLU 110 - HB3 GLU 63 lone 5 72 - 7 - 3069/1.8=2 HG12 ILE 90 - HB2 GLN 72 lone 5 61 - 8 - HG2 GLU 94 - HB2 GLN 72 lone 5 58 - 8 - 2614/1.8=1, 2611=1 HB3 GLU 54 - HB3 GLU 63 lone 4 96 - 4 - HB3 GLU 94 - HB3 GLU 101 lone 4 94 - 4 - HG2 GLU 94 - HB3 GLU 101 lone 3 97 - 3 - HB2 GLU 63 - HB3 GLU 101 lone 3 59 - 4 - HG3 GLU 63 - HB2 GLU 54 lone 3 63 - 4 - HG2 GLU 63 - HB2 GLU 54 lone 3 60 - 4 - HB2 GLU 63 - HB2 GLU 54 lone 2 60 - 4 - HG3 GLU 63 - HB3 GLU 101 lone 2 61 - 3 - HB3 GLU 94 - HB3 GLU 63 lone 2 92 - 2 - HG2 GLU 63 - HB3 GLU 101 lone 2 59 - 3 - HG2 GLU 94 - HB3 GLU 63 lone 2 94 - 2 - HG2 GLU 110 - HB2 GLU 54 lone 1 76 - 1 - HG3 GLU 63 - HB2 GLU 94 lone 1 45 - 2 - HB2 GLU 63 - HB2 GLU 94 lone 1 43 - 2 - HG2 GLU 63 - HB2 GLU 94 lone 1 43 - 2 - HG2 GLU 110 - HG13 ILE 90 lone 1 77 - 1 - HG2 GLU 110 - HB2 GLU 94 lone 0 56 - 1 - HB2 GLU 63 - HB2 GLN 72 lone 0 31 - 1 - HG2 GLU 110 - HB3 GLU 101 lone 0 74 - 0 - HG3 GLU 63 - HB2 GLN 72 lone 0 32 - 1 - HG2 GLU 63 - HB2 GLN 72 lone 0 31 - 1 - HG2 GLU 110 - HB2 GLN 72 lone 0 40 - 1 - Peak 2571 from cnoeabs.peaks (1.95, 1.95, 29.27 ppm; diagonal): 5 out of 6 assignments used, quality = 1.00: * HG13 ILE 90 + HG13 ILE 90 OK 100 100 - 100 HB2 GLU 54 + HB2 GLU 54 OK 100 100 - 100 HB3 GLU 101 + HB3 GLU 101 OK 98 98 - 100 HB3 GLU 63 + HB3 GLU 63 OK 94 94 - 100 HB2 GLU 94 + HB2 GLU 94 OK 62 62 - 100 HB2 GLN 72 - HB2 GLN 72 OK 31 31 - 100 Peak 2572 from cnoeabs.peaks (0.66, 1.95, 29.27 ppm; 4.47 A): 5 out of 24 assignments used, quality = 1.00: * QD1 ILE 90 + HG13 ILE 90 OK 100 100 - 100 - 2.1=100 QD1 ILE 90 + HB2 GLU 94 OK 71 82 - 86 - 10115/3.0=27...(49) QD1 ILE 28 + HG13 ILE 90 OK 64 90 - 71 - 3548/3.0=8, ~773=8...(35) QD1 ILE 90 + HB2 GLU 54 OK 62 100 - 62 - 3562/1.8=6, ~1649=4...(42) QD1 ILE 90 + HB3 GLU 63 OK 48 97 - 49 - 3570/4.0=5, ~1958=4...(27) QD2 LEU 12 - HG13 ILE 90 OK 30 71 - 42 - 3548/3.0=5, ~207=4...(20) QD2 LEU 12 - HB2 GLN 72 OK 25 37 - 69 - 8780/3.0=15, 9877/4.0=13...(20) QD1 ILE 28 - HB2 GLU 94 OK 22 67 - 32 - 10115/3.0=8, 10118/3.0=6...(8) QD1 ILE 28 - HB3 GLU 63 OK 22 84 - 26 - ~9662=3, ~9050=2...(10) QG2 VAL 21 - HG13 ILE 90 OK 21 65 - 32 - ~10933=5, ~8141=3...(15) QD2 LEU 12 - HB3 GLU 101 OK 19 69 - 28 - 8785/4.1=7, 240/4.0=4...(10) QD1 ILE 90 - HB3 GLU 101 OK 18 99 - 18 - 10118/3.0=2, 10118/3.0=2...(6) QD1 ILE 90 - HB2 GLN 72 OK 17 61 - 28 - 9877/4.0=3, 9878/3.0=3...(11) QD1 ILE 28 - HB2 GLU 54 OK 12 89 - 13 - ~8339=2, 9052/3.0=1, 3562/1.8=1 QG2 VAL 21 - HB2 GLU 94 OK 10 47 - 21 - 10121/4.2=7, 10108/3.9=6...(5) QD2 LEU 12 - HB2 GLU 54 OK 10 71 - 14 - ~8344=2, ~8346=1...(4) QG2 VAL 21 - HB3 GLU 101 poor 9 63 - 14 - 8881/4.0=2, 590/3.0=2...(7) QG2 VAL 21 - HB2 GLU 54 lone 5 65 - 8 - 10864/4.6=2 QD2 LEU 12 - HB3 GLU 63 lone 4 66 - 7 - 240/4.4=2 QD1 ILE 28 - HB3 GLU 101 lone 4 87 - 5 - QD2 LEU 12 - HB2 GLU 94 lone 4 51 - 8 - QG2 VAL 21 - HB3 GLU 63 lone 2 60 - 4 - QD1 ILE 28 - HB2 GLN 72 lone 2 49 - 4 - QG2 VAL 21 - HB2 GLN 72 lone 2 33 - 6 - ~9883=2, ~9882=1 Peak 2573 from cnoeabs.peaks (0.78, 0.66, 13.00 ppm; 2.54 A): 5 out of 24 assignments used, quality = 0.93: * QG2 ILE 90 + QD1 ILE 90 OK 58 100 - 58 - 3.2=50, 3554/2.1=3...(7) QG2 ILE 28 + QD1 ILE 28 OK 47 64 - 73 - 3.2=49, 2.1/757=9...(16) QG2 ILE 28 + QD1 ILE 90 OK 37 100 - 37 - 3555=7, 2.1/757=5...(11) QD1 ILE 11 + QD1 ILE 28 OK 29 58 - 51 - 2.9/8762=9, 2.1/8763=9...(16) QD1 ILE 11 + QD1 ILE 90 OK 28 96 - 29 - 2.1/8763=6, 2.9/8762=5...(5) QG2 ILE 90 - QD1 ILE 28 OK 19 64 - 30 - 2564=5, 2.1/3548=3...(9) HG2 LYS 52 - QD1 ILE 28 OK 15 60 - 25 - 1533/2.1=3, 770/2.1=3...(7) QD2 LEU 36 - QD1 ILE 90 OK 12 99 - 12 - 9169/2.1=1, 9169/3.2=1 QG2 VAL 69 - QD1 ILE 90 OK 11 100 - 11 - 2184/2.1=1 QD1 ILE 67 - QD1 ILE 28 OK 11 54 - 20 - 11166/2.1=3, 778/2.1=2...(5) QG1 VAL 29 - QD1 ILE 28 poor 9 44 - 21 - 4.0/6372=5, 810/4.1=1...(8) QG2 ILE 23 - QD1 ILE 90 lone 8 90 - 9 - 3555=1 QD2 LEU 36 - QD1 ILE 28 poor 8 62 - 13 - 8247/2.1=3, 770/2.1=1...(4) QD1 ILE 23 - QD1 ILE 90 lone 7 82 - 9 - QG2 VAL 69 - QD1 ILE 28 poor 6 64 - 10 - HB3 LEU 55 - QD1 ILE 28 poor 6 60 - 10 - 770/2.1=1, 778/2.1=1 QD1 ILE 67 - QD1 ILE 90 lone 5 92 - 6 - QG1 VAL 29 - QD1 ILE 90 lone 5 79 - 7 - 4.0/6372=2 QG2 ILE 23 - QD1 ILE 28 lone 5 52 - 10 - 765=2 HG2 LYS 52 - QD1 ILE 90 lone 5 98 - 5 - QD1 ILE 23 - QD1 ILE 28 lone 5 46 - 10 - HB3 LEU 55 - QD1 ILE 90 lone 4 98 - 4 - QD2 LEU 109 - QD1 ILE 90 lone 2 82 - 2 - QD2 LEU 109 - QD1 ILE 28 lone 2 46 - 4 - Peak 2574 from cnoeabs.peaks (2.13, 0.66, 13.00 ppm; 3.97 A): 4 out of 16 assignments used, quality = 1.00: * HG12 ILE 90 + QD1 ILE 90 OK 100 100 - 100 - 2.1=100 HG2 GLU 94 + QD1 ILE 90 OK 82 99 - 84 - 10115=35, 1.8/10118=18...(37) HB3 GLU 94 + QD1 ILE 90 OK 79 96 - 83 - 3.0/10115=23...(49) HB3 GLU 54 + QD1 ILE 90 OK 55 99 - 56 - 3562=6, 1.8/10462=4...(28) HG12 ILE 90 - QD1 ILE 28 OK 41 64 - 63 - 3.0/3548=7, 2568=7...(30) HB2 GLU 63 - QD1 ILE 90 OK 25 61 - 41 - 4.0/3570=4, 1.8/10462=3...(20) HG3 GLU 63 - QD1 ILE 90 OK 21 63 - 33 - 5.1/3570=3, 3.0/10462=3...(18) HG2 GLU 63 - QD1 ILE 90 OK 20 61 - 33 - 5.1/3570=3, 3.0/10462=3...(17) HG2 GLU 94 - QD1 ILE 28 OK 19 61 - 31 - 10115=10, 1.8/10118=7...(7) HB3 GLU 94 - QD1 ILE 28 OK 17 58 - 30 - 3.0/10115=7, 3.0/10118=5...(10) HB3 GLU 54 - QD1 ILE 28 poor 7 62 - 12 - ~8339=2, 2568=1 HB2 GLU 63 - QD1 ILE 28 poor 6 32 - 19 - ~9662=2, ~9050=2...(7) HG3 GLU 63 - QD1 ILE 28 poor 5 34 - 14 - 3.0/10462=1, 9665/5.0=1...(4) HG2 GLU 63 - QD1 ILE 28 poor 5 32 - 14 - 3.0/10462=1, 9665/5.0=1...(4) HG2 GLU 110 - QD1 ILE 90 lone 2 77 - 2 - HG2 GLU 110 - QD1 ILE 28 lone 1 42 - 1 - Peak 2575 from cnoeabs.peaks (1.95, 0.66, 13.00 ppm; 3.72 A): 4 out of 34 assignments used, quality = 1.00: * HG13 ILE 90 + QD1 ILE 90 OK 100 100 - 100 - 2.1=100 HB ILE 90 + QD1 ILE 90 OK 71 71 - 100 - 3.2=100 HB2 GLU 94 + QD1 ILE 90 OK 63 84 - 75 - 3.0/10115=20...(42) HB2 GLU 54 + QD1 ILE 90 OK 48 100 - 49 - 1.8/2568=4, 10462=4...(23) HG13 ILE 90 - QD1 ILE 28 OK 37 64 - 58 - 3.0/3548=6, ~773=6...(30) HB3 GLU 63 - QD1 ILE 90 OK 37 99 - 38 - 4.0/3570=3, 10462=3...(19) HB3 LEU 70 - QD1 ILE 90 OK 26 100 - 26 - ~2208=2, 3548=2, ~2219=1...(10) HB ILE 90 - QD1 ILE 28 OK 21 39 - 54 - 3548=6, 2.1/2564=5...(30) HB VAL 69 - QD1 ILE 90 OK 19 94 - 21 - 2.1/3573=2, 3.0/9811=1...(5) HB2 GLN 27 - QD1 ILE 28 OK 17 53 - 33 - 4.6/6363=9, ~9040=7...(6) HB3 GLN 89 - QD1 ILE 90 OK 17 100 - 17 - 3516/4.9=11, 3540/4.2=1 HB3 GLN 27 - QD1 ILE 28 OK 16 49 - 33 - 4.6/6363=9, ~9040=7...(6) HB3 LEU 70 - QD1 ILE 28 OK 15 64 - 23 - 2.9/10329=2, ~769=2...(11) HB3 GLU 101 - QD1 ILE 90 OK 14 100 - 14 - 3.0/10118=1, 3.0/10118=1 HB2 GLN 72 - QD1 ILE 90 OK 13 61 - 21 - 3.0/9878=3, 4.0/9877=2...(5) HB2 GLU 94 - QD1 ILE 28 OK 12 47 - 24 - 3.0/10115=6, 3.0/10118=5...(8) HB3 GLU 63 - QD1 ILE 28 OK 11 61 - 18 - ~9662=2, 10462=2...(5) HB2 GLN 27 - QD1 ILE 90 OK 10 91 - 11 - 4.6/6363=4 HB3 GLN 27 - QD1 ILE 90 poor 10 87 - 11 - 4.6/6363=4 HG2 PRO 100 - QD1 ILE 90 lone 8 99 - 8 - HG3 PRO 100 - QD1 ILE 90 lone 8 99 - 8 - HB VAL 69 - QD1 ILE 28 poor 7 56 - 13 - 4.4/790=1, 2181/8043=1 HB2 LYS 31 - QD1 ILE 90 lone 7 85 - 8 - HB2 GLU 54 - QD1 ILE 28 lone 6 64 - 9 - ~8339=1 HB3 GLN 19 - QD1 ILE 90 lone 4 84 - 4 - HG2 PRO 100 - QD1 ILE 28 lone 3 62 - 5 - HG3 PRO 100 - QD1 ILE 28 lone 3 62 - 5 - HB2 LYS 31 - QD1 ILE 28 lone 3 48 - 6 - HB3 GLU 101 - QD1 ILE 28 lone 2 63 - 3 - HB3 GLN 89 - QD1 ILE 28 lone 2 64 - 3 - 4.7/3570=1 HG3 PRO 43 - QD1 ILE 90 lone 2 81 - 2 - HB3 GLN 19 - QD1 ILE 28 lone 1 47 - 2 - HG3 PRO 43 - QD1 ILE 28 lone 1 45 - 2 - HB2 GLN 72 - QD1 ILE 28 lone 1 32 - 2 - Peak 2576 from cnoeabs.peaks (0.66, 0.66, 13.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 90 + QD1 ILE 90 OK 100 100 - 100 QD1 ILE 28 + QD1 ILE 28 OK 52 52 - 100 Peak 2577 from cnoeabs.peaks (8.27, 4.01, 54.67 ppm; 4.32 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 93 + HA ALA 93 OK 100 100 - 100 - 3.0=100 H ALA 93 - HA ALA 64 poor 8 53 - 14 - 7172=4, 2.9/2585=2...(6) H SER 38 - HA ALA 93 lone 5 100 - 4 - 2584/2.1=1, 7177/3.6=1 H THR 33 - HA ALA 93 lone 3 70 - 4 - H SER 38 - HA ALA 64 lone 1 53 - 2 - H THR 33 - HA ALA 64 lone 0 30 - 1 - Peak 2578 from cnoeabs.peaks (4.01, 4.01, 54.67 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HA ALA 93 + HA ALA 93 OK 100 100 - 100 HA ALA 64 - HA ALA 64 OK 44 44 - 100 Peak 2579 from cnoeabs.peaks (1.31, 4.01, 54.67 ppm; 2.73 A): 1 out of 16 assignments used, quality = 1.00: * QB ALA 93 + HA ALA 93 OK 100 100 - 100 - 2.1=100 HG3 LYS 88 - HA ALA 93 lone 6 99 - 6 - 7179/3.6=2, 10111/4.7=1 HG2 ARG 66 - HA ALA 93 lone 6 91 - 7 - 4.6/6853=1, 2.9/2582=1 QB ALA 93 - HA ALA 64 lone 5 53 - 9 - 2585=3, 2.9/7172=1 HG2 ARG 66 - HA ALA 64 poor 5 43 - 11 - 4.6/6853=4, 2.9/2582=1...(4) HB3 LYS 98 - HA ALA 93 lone 4 100 - 4 - HB2 LYS 13 - HA ALA 64 lone 4 53 - 7 - 252/3.0=2, ~263=1 HB2 LYS 13 - HA ALA 93 lone 3 100 - 3 - HG2 LYS 58 - HA ALA 64 lone 2 33 - 7 - 1789/2.1=1 HG2 LYS 58 - HA ALA 93 lone 2 75 - 2 - HG3 LYS 88 - HA ALA 64 lone 2 51 - 3 - HB ILE 61 - HA ALA 93 lone 1 59 - 2 - HG LEU 83 - HA ALA 93 lone 1 59 - 2 - HG LEU 83 - HA ALA 64 lone 1 25 - 3 - HB3 LYS 98 - HA ALA 64 lone 1 53 - 1 - HB ILE 61 - HA ALA 64 lone 0 25 - 2 - Peak 2580 from cnoeabs.peaks (7.65, 4.01, 54.67 ppm; 4.33 A): 2 out of 18 assignments used, quality = 1.00: * H GLU 94 + HA ALA 93 OK 100 100 - 100 - 3.6=100 HE22 GLN 96 + HA ALA 93 OK 46 100 - 46 - 4.6/2650=10, 4.6/2640=9...(9) H GLU 54 - HA ALA 93 OK 31 99 - 31 - 2587/2.1=6, 2588/4.7=4...(11) H LYS 84 - HA ALA 93 lone 9 98 - 9 - 2587/2.1=2, 2588/4.7=2 HE22 GLN 96 - HA ALA 64 poor 9 52 - 18 - 4.6/2640=4, 4.6/2650=4...(5) H VAL 69 - HA ALA 93 poor 8 63 - 13 - 4.6/6889=5, ~10095=2...(4) H GLU 94 - HA ALA 64 lone 5 53 - 10 - 7178=3, 3.6/2585=2...(4) H VAL 69 - HA ALA 64 poor 5 27 - 19 - 4.6/6889=13, 6922/6869=1...(4) HD21 ASN 20 - HA ALA 93 lone 4 98 - 4 - HE21 GLN 19 - HA ALA 93 lone 3 96 - 3 - H LYS 84 - HA ALA 64 lone 3 50 - 6 - 7448/2.1=1 HD21 ASN 108 - HA ALA 93 lone 3 100 - 3 - H GLU 54 - HA ALA 64 lone 3 51 - 5 - 6690/6869=1 HE3 TRP 16 - HA ALA 93 lone 2 70 - 3 - HD21 ASN 20 - HA ALA 64 lone 1 50 - 2 - HE21 GLN 19 - HA ALA 64 lone 1 48 - 1 - HD21 ASN 108 - HA ALA 64 lone 1 52 - 1 - HE3 TRP 16 - HA ALA 64 lone 0 30 - 1 - Peak 2581 from cnoeabs.peaks (7.97, 4.01, 54.67 ppm; 4.75 A): 3 out of 10 assignments used, quality = 0.77: * H GLN 96 + HA ALA 93 OK 70 100 - 70 - 7200=29, 10099/2.1=21...(7) H VAL 76 + HA ALA 93 OK 14 84 - 17 - 10099/2.1=7, 7186/3.6=6...(4) H GLN 96 + HA ALA 64 OK 14 53 - 26 - 7200=9, 4.0/2640=6...(5) HD22 ASN 68 - HA ALA 64 poor 10 39 - 25 - 5.7/6889=12, 9775/2.1=5...(5) HD22 ASN 68 - HA ALA 93 poor 9 85 - 10 - 5.7/6889=5, 7186/3.6=2 HD22 ASN 85 - HA ALA 93 lone 9 100 - 9 - 10099/2.1=3, 7186/3.6=3 H GLY 32 - HA ALA 93 lone 6 70 - 8 - 7186/3.6=2, ~10095=1, 6414/3.0=1 H GLY 32 - HA ALA 64 lone 2 30 - 5 - 6407/2.1=2 HD22 ASN 85 - HA ALA 64 lone 1 52 - 3 - H VAL 76 - HA ALA 64 lone 1 38 - 3 - Peak 2582 from cnoeabs.peaks (1.72, 4.01, 54.67 ppm; 4.21 A): 4 out of 16 assignments used, quality = 0.80: * HB2 GLN 96 + HA ALA 93 OK 63 100 - 64 - 1.8/2583=17, 2640=14...(10) HB3 ARG 66 + HA ALA 64 OK 20 51 - 39 - 3.9/6853=13, 4.7/6869=11...(8) HB3 ARG 66 + HA ALA 93 OK 18 99 - 18 - 4.7/6869=5, 3.9/6853=4...(4) HB2 GLN 96 + HA ALA 64 OK 16 53 - 30 - 1.8/2650=7, 2640=6...(7) HG12 ILE 23 - HA ALA 64 poor 9 53 - 18 - 9689/3.0=5, ~8406=2...(5) HB3 LEU 36 - HA ALA 64 poor 7 41 - 18 - 9689/3.0=3, ~10874=2...(6) HB3 LYS 88 - HA ALA 93 lone 6 70 - 9 - 3.0/2579=2, ~3407=1 HG LEU 55 - HA ALA 64 poor 6 44 - 13 - 9689/3.0=3, 6860/6853=1...(4) HG LEU 55 - HA ALA 93 lone 5 92 - 6 - HB3 PRO 35 - HA ALA 64 poor 5 31 - 16 - ~6833=2, ~6834=2...(7) HB3 PRO 35 - HA ALA 93 lone 5 71 - 7 - 1.8/10689=1, 2.3/2583=1 HG12 ILE 23 - HA ALA 93 lone 3 100 - 3 - HB VAL 25 - HA ALA 64 lone 3 47 - 7 - 9689/3.0=2 HB3 LYS 88 - HA ALA 64 poor 3 30 - 11 - 9689/3.0=2, ~6836=1 HB3 LEU 36 - HA ALA 93 lone 3 88 - 3 - HB VAL 25 - HA ALA 93 lone 2 96 - 2 - Peak 2583 from cnoeabs.peaks (1.87, 4.01, 54.67 ppm; 3.74 A): 2 out of 22 assignments used, quality = 0.57: * HB3 GLN 96 + HA ALA 93 OK 51 100 - 51 - 2650=14, 10094/2.1=12...(9) HB3 GLN 96 + HA ALA 64 OK 12 53 - 22 - 2650=6, 1.8/2640=4...(6) HB2 GLU 110 - HA ALA 93 lone 6 94 - 6 - ~10094=1 HB2 LEU 17 - HA ALA 64 poor 6 48 - 11 - ~462=1, 216/3.0=1, ~10301=1 HB2 GLN 89 - HA ALA 93 lone 5 97 - 6 - 10094/2.1=2 HB2 GLU 110 - HA ALA 64 poor 5 46 - 12 - ~8411=2, ~8406=2...(4) HB3 LEU 12 - HA ALA 64 lone 5 51 - 10 - 216/3.0=1, ~208=1, ~240=1 HB VAL 76 - HA ALA 93 lone 5 82 - 6 - 10094/2.1=2, 4.0/2581=2 HG3 PRO 35 - HA ALA 93 lone 4 81 - 5 - 2.3/10689=1 HG3 PRO 35 - HA ALA 64 poor 4 36 - 11 - ~6831=2, ~6830=2...(6) HG3 GLU 56 - HA ALA 64 lone 4 41 - 9 - 1733/6869=2, ~8406=1...(4) HB VAL 103 - HA ALA 93 lone 3 100 - 3 - HB3 LEU 12 - HA ALA 93 lone 3 99 - 3 - HG3 GLU 56 - HA ALA 93 lone 3 88 - 3 - HB2 GLU 56 - HA ALA 93 lone 3 61 - 4 - 4.3/6730=1 HB2 GLU 56 - HA ALA 64 lone 2 26 - 9 - ~8406=2, ~8411=2...(4) HB3 ARG 44 - HA ALA 93 lone 2 98 - 2 - HB3 ARG 44 - HA ALA 64 lone 2 50 - 4 - 1269/6889=1 HB VAL 103 - HA ALA 64 lone 2 53 - 4 - 8531/6869=1 HB2 GLN 89 - HA ALA 64 lone 2 48 - 3 - HB2 LEU 17 - HA ALA 93 lone 2 97 - 2 - HB VAL 76 - HA ALA 64 lone 1 37 - 2 - Peak 2584 from cnoeabs.peaks (8.27, 1.31, 17.65 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 93 + QB ALA 93 OK 100 100 - 100 - 2.9=100 H SER 38 - QB ALA 93 lone 3 100 - 3 - H THR 33 - QB ALA 93 lone 2 70 - 2 - Peak 2585 from cnoeabs.peaks (4.01, 1.31, 17.65 ppm; 2.57 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 93 + QB ALA 93 OK 100 100 - 100 - 2.1=100 HA GLU 54 - QB ALA 93 OK 12 81 - 15 - 7178/3.6=3, 3.0/8518=2...(5) HA ALA 64 - QB ALA 93 lone 6 92 - 7 - 2579=1 HA2 GLY 106 - QB ALA 93 lone 2 100 - 2 - Peak 2586 from cnoeabs.peaks (1.31, 1.31, 17.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 93 + QB ALA 93 OK 100 100 - 100 Peak 2587 from cnoeabs.peaks (7.65, 1.31, 17.65 ppm; 3.31 A): 3 out of 9 assignments used, quality = 0.95: * H GLU 94 + QB ALA 93 OK 90 100 - 90 - 3.6=80, 7177/2.9=19...(9) HE22 GLN 96 + QB ALA 93 OK 29 100 - 30 - 4.6/10094=6, 3.5/10093=5...(9) H GLU 54 + QB ALA 93 OK 20 99 - 21 - 3.0/2585=3, 6684/2.1=3...(8) H LYS 84 - QB ALA 93 lone 7 98 - 7 - 4.5/10097=1 H VAL 69 - QB ALA 93 lone 4 63 - 6 - 3.0/10095=2, 2588/4.9=1 HD21 ASN 20 - QB ALA 93 lone 2 98 - 2 - HE21 GLN 19 - QB ALA 93 lone 2 96 - 2 - HD21 ASN 108 - QB ALA 93 lone 2 100 - 2 - HE3 TRP 16 - QB ALA 93 lone 1 70 - 2 - Peak 2588 from cnoeabs.peaks (7.65, 3.87, 58.54 ppm; 3.59 A): 1 out of 9 assignments used, quality = 1.00: * H GLU 94 + HA GLU 94 OK 100 100 - 100 - 3.0=100 H GLU 54 - HA GLU 94 OK 37 99 - 37 - 2609/3.7=5, 6686/3.0=5...(16) H VAL 69 - HA GLU 94 OK 18 63 - 29 - 6930=4, 4.0/2183=3...(14) HE22 GLN 96 - HA GLU 94 OK 18 100 - 18 - 2587/4.9=3, 2580/4.7=3...(7) H LYS 84 - HA GLU 94 OK 16 98 - 16 - 7190/3.6=3, 4.5/2594=2...(7) HE21 GLN 19 - HA GLU 94 lone 5 96 - 5 - HE3 TRP 16 - HA GLU 94 lone 3 70 - 5 - 7190/3.6=1, 2.5/8520=1 HD21 ASN 20 - HA GLU 94 lone 3 98 - 3 - HD21 ASN 108 - HA GLU 94 lone 3 100 - 3 - Peak 2589 from cnoeabs.peaks (3.87, 3.87, 58.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 94 + HA GLU 94 OK 100 100 - 100 Peak 2590 from cnoeabs.peaks (1.98, 3.87, 58.54 ppm; 3.41 A): 3 out of 18 assignments used, quality = 1.00: * HB2 GLU 94 + HA GLU 94 OK 100 100 - 100 - 3.0=100 HB ILE 90 + HA GLU 94 OK 51 100 - 51 - 3.0/2592=5, 2611/3.7=4...(23) HG13 ILE 90 + HA GLU 94 OK 47 84 - 56 - 1.8/2592=7, ~10108=6...(28) HB2 GLU 54 - HA GLU 94 OK 44 88 - 50 - 1.8/2592=6, 2596=4...(25) HB VAL 69 - HA GLU 94 OK 34 99 - 34 - 2177=6, 2.1/2183=5...(11) HB2 GLN 72 - HA GLU 94 OK 32 98 - 33 - 2283=4, 1.8/2593=4...(12) HB3 GLN 19 - HA GLU 94 lone 7 100 - 7 - HB3 GLN 27 - HA GLU 94 lone 7 100 - 6 - HB2 GLN 27 - HA GLU 94 lone 7 100 - 6 - HB3 PRO 100 - HA GLU 94 lone 6 96 - 6 - HB3 GLN 89 - HA GLU 94 lone 6 84 - 7 - 4.5/8520=1 HB3 GLU 101 - HA GLU 94 lone 6 71 - 8 - HG3 PRO 100 - HA GLU 94 lone 4 94 - 4 - HG2 PRO 100 - HA GLU 94 lone 4 94 - 4 - HB3 LEU 70 - HA GLU 94 lone 4 75 - 5 - 4.0/6942=2 HB3 GLU 63 - HA GLU 94 lone 3 63 - 4 - HB2 LYS 31 - HA GLU 94 lone 2 100 - 2 - HB VAL 6 - HA GLU 94 lone 2 97 - 2 - Peak 2591 from cnoeabs.peaks (2.15, 3.87, 58.54 ppm; 2.96 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLU 94 + HA GLU 94 OK 98 100 - 98 - 3.0=96, 3.0/2610=15...(19) HG2 GLU 94 + HA GLU 94 OK 79 100 - 80 - 3.7=52, 1.8/2617=16...(21) HG12 ILE 90 - HA GLU 94 OK 43 96 - 45 - 2603=6, ~10108=4...(17) HB3 GLU 54 - HA GLU 94 OK 38 100 - 39 - 2603=5, 7183/3.0=4...(16) HG3 GLU 63 - HA GLU 94 lone 3 90 - 3 - HG2 GLU 63 - HA GLU 94 lone 3 88 - 3 - HG3 GLN 27 - HA GLU 94 lone 2 70 - 3 - HG2 GLU 110 - HA GLU 94 lone 1 96 - 1 - HB2 PRO 35 - HA GLU 94 lone 1 71 - 1 - HB VAL 102 - HA GLU 94 lone 1 59 - 1 - Peak 2592 from cnoeabs.peaks (2.15, 3.87, 58.54 ppm; 2.96 A): 2 out of 9 assignments used, quality = 1.00: HB3 GLU 94 + HA GLU 94 OK 98 100 - 98 - 3.0=96, 3.0/2610=15...(19) * HG2 GLU 94 + HA GLU 94 OK 80 100 - 80 - 3.7=52, 1.8/2617=16...(21) HG12 ILE 90 - HA GLU 94 OK 44 99 - 45 - 2603=6, ~10108=4...(17) HB3 GLU 54 - HA GLU 94 OK 39 100 - 39 - 2603=5, 7183/3.0=4...(16) HG3 GLU 63 - HA GLU 94 lone 2 84 - 3 - HG2 GLU 63 - HA GLU 94 lone 2 82 - 3 - HG3 GLN 27 - HA GLU 94 lone 2 61 - 2 - HG2 GLU 110 - HA GLU 94 lone 1 93 - 1 - HB2 PRO 35 - HA GLU 94 lone 0 63 - 1 - Peak 2593 from cnoeabs.peaks (2.25, 3.87, 58.54 ppm; 3.47 A): 2 out of 14 assignments used, quality = 0.97: * HG3 GLU 94 + HA GLU 94 OK 95 100 - 95 - 3.7=84, 1.8/2610=28...(21) HG3 GLU 54 + HA GLU 94 OK 44 99 - 45 - 1646/3.0=7, 1649/3.0=6...(17) HB3 GLN 72 - HA GLU 94 OK 29 85 - 34 - 2293=4, 3.0/9873=3...(13) HG2 GLN 96 - HA GLU 94 OK 23 98 - 23 - 4.9/8520=11, 10093/4.9=3...(5) HB2 GLU 75 - HA GLU 94 OK 16 95 - 17 - 4.0/2594=2, 7184/3.0=2...(4) HB3 GLU 75 - HA GLU 94 OK 16 94 - 17 - 4.0/2594=2, 7184/3.0=2...(4) HG2 GLU 101 - HA GLU 94 poor 8 79 - 10 - 2617=1, 1.8/2617=1 HG2 GLN 89 - HA GLU 94 lone 8 100 - 8 - 3.5/8520=2 HG3 GLU 101 - HA GLU 94 poor 8 77 - 10 - 2617=1, 1.8/2617=1 HB3 GLN 49 - HA GLU 94 lone 8 100 - 8 - HG3 GLN 89 - HA GLU 94 lone 8 95 - 8 - 3.5/8520=2 HB2 GLN 86 - HA GLU 94 lone 7 98 - 7 - HB2 GLN 19 - HA GLU 94 lone 6 99 - 6 - HG2 GLN 86 - HA GLU 94 lone 4 73 - 5 - Peak 2594 from cnoeabs.peaks (7.54, 3.87, 58.54 ppm; 4.35 A): 1 out of 8 assignments used, quality = 1.00: * H ALA 95 + HA GLU 94 OK 100 100 - 100 - 3.6=100 H GLU 75 - HA GLU 94 OK 26 100 - 26 - 7185/3.0=6, 2615/3.7=4...(8) H LEU 83 - HA GLU 94 OK 24 98 - 25 - 7185/3.0=6, 2615/3.7=4...(9) H GLN 49 - HA GLU 94 OK 11 71 - 15 - 2615/3.7=2, 7185/3.0=2...(6) H GLN 86 - HA GLU 94 OK 11 88 - 12 - 7185/3.0=2, 2615/3.7=2...(4) HD22 ASN 87 - HA GLU 94 lone 5 98 - 5 - 7185/3.0=1 HD21 ASN 78 - HA GLU 94 lone 5 82 - 6 - 7185/3.0=1 HZ2 TRP 42 - HA GLU 94 lone 3 81 - 4 - Peak 2595 from cnoeabs.peaks (7.65, 1.98, 29.16 ppm; 3.27 A): 3 out of 54 assignments used, quality = 0.95: * H GLU 94 + HB2 GLU 94 OK 81 100 - 81 - 3.9=60, 7183/1.8=14...(11) H GLU 54 + HB2 GLU 54 OK 61 81 - 76 - 4.0=53, 6686/1.8=13...(11) H GLU 54 + HB2 GLU 94 OK 33 99 - 34 - 6686/1.8=6, 2609/3.0=5...(10) H GLU 94 - HB2 GLU 54 OK 31 83 - 37 - 7181=6, 7183/1.8=6...(12) H GLU 94 - HG13 ILE 90 OK 29 82 - 36 - 10108/2.1=9, 7181=5...(13) H GLU 54 - HG13 ILE 90 OK 18 79 - 23 - 6686/1.8=4, 6685=3...(9) H GLU 94 - HB2 GLN 72 OK 16 96 - 17 - 7181=3, 3.0/2590=2...(8) H VAL 69 - HB2 GLN 72 OK 15 57 - 26 - 3.0/2173=5, ~2174=4...(11) H VAL 69 - HB2 GLU 94 OK 13 63 - 21 - 3.0/2173=3, 6931=2...(12) H LYS 84 - HB2 GLU 94 OK 12 98 - 12 - 7190/4.2=2, 2609/3.0=2...(6) H GLU 54 - HB2 GLN 72 OK 11 94 - 12 - 9452/4.5=1, 9453/4.5=1, 6685=1 HE22 GLN 96 - HB2 GLU 54 OK 10 82 - 13 - 1614/3.0=2, 1646/3.0=2...(6) HE22 GLN 96 - HB2 GLU 94 lone 10 100 - 10 - 2588/3.0=2, 2609/3.0=1...(5) H LYS 84 - HB2 GLU 54 poor 9 79 - 12 - 6684/3.0=2, 6686/1.8=2...(6) H GLU 54 - HB3 GLU 101 poor 7 62 - 12 - 6687/1.8=2, 6685=2...(4) HE21 GLN 19 - HB2 GLN 72 lone 7 91 - 7 - H LYS 84 - HB2 GLN 72 lone 6 93 - 7 - 6680/4.6=2, 4.9/10574=1 H VAL 69 - HG13 ILE 90 poor 6 45 - 13 - 6931=1, 3.0/2168=1...(4) H LYS 84 - HG13 ILE 90 lone 6 77 - 7 - HE21 GLN 19 - HB2 GLU 94 lone 6 96 - 6 - HD21 ASN 108 - HB2 GLU 54 lone 5 82 - 6 - 1614/3.0=1 HE22 GLN 96 - HB2 GLN 72 lone 4 96 - 4 - HE21 GLN 19 - HB2 GLU 54 lone 4 76 - 5 - H LYS 84 - HB3 GLU 63 lone 4 53 - 7 - 7460/4.0=2, 4.9/10574=1 H GLU 54 - HB3 GLU 63 lone 3 54 - 6 - H GLU 94 - HB3 GLU 101 lone 3 65 - 5 - HE22 GLN 96 - HB3 GLU 63 lone 3 55 - 5 - HE21 GLN 19 - HB3 GLU 101 lone 3 59 - 4 - HD21 ASN 20 - HB2 GLU 94 lone 2 98 - 2 - HE22 GLN 96 - HB3 GLU 101 lone 2 64 - 4 - 11264/3.0=1 HD21 ASN 20 - HB2 GLU 54 lone 2 79 - 3 - HD21 ASN 108 - HB2 GLU 94 lone 2 100 - 2 - HE3 TRP 16 - HB2 GLU 94 lone 2 70 - 3 - HE22 GLN 96 - HG13 ILE 90 lone 2 81 - 2 - HE3 TRP 16 - HG13 ILE 90 lone 2 50 - 4 - ~10686=2 H VAL 69 - HB2 GLU 54 lone 2 46 - 4 - H GLU 94 - HB3 GLU 63 lone 2 56 - 3 - HE21 GLN 19 - HG13 ILE 90 lone 2 75 - 2 - HD21 ASN 108 - HB2 GLN 72 lone 2 96 - 2 - H LYS 84 - HB3 GLU 101 lone 2 61 - 2 - HD21 ASN 20 - HB2 GLN 72 lone 1 93 - 2 - H VAL 69 - HB3 GLU 101 lone 1 34 - 4 - HD21 ASN 20 - HG13 ILE 90 lone 1 77 - 1 - HD21 ASN 20 - HB3 GLU 101 lone 1 61 - 1 - HD21 ASN 108 - HG13 ILE 90 lone 1 81 - 1 - H VAL 69 - HB3 GLU 63 lone 1 29 - 2 - HD21 ASN 108 - HB3 GLU 101 lone 1 64 - 1 - HD21 ASN 20 - HB3 GLU 63 lone 1 53 - 1 - HE21 GLN 19 - HB3 GLU 63 lone 1 51 - 1 - HE3 TRP 16 - HB2 GLN 72 lone 0 63 - 1 - HE3 TRP 16 - HB2 GLU 54 lone 0 51 - 1 - HD21 ASN 108 - HB3 GLU 63 lone 0 56 - 0 - HE3 TRP 16 - HB3 GLU 101 lone 0 38 - 1 - HE3 TRP 16 - HB3 GLU 63 lone 0 32 - 1 - Peak 2596 from cnoeabs.peaks (3.87, 1.98, 29.16 ppm; 3.40 A): 3 out of 54 assignments used, quality = 1.00: * HA GLU 94 + HB2 GLU 94 OK 100 100 - 100 - 3.0=100 HA VAL 69 + HB2 GLN 72 OK 53 93 - 57 - 2172/4.0=10, 2174/1.8=9...(19) HA GLU 94 + HG13 ILE 90 OK 47 82 - 58 - 2592/1.8=7, 2590=6...(27) HA GLU 94 - HB2 GLU 54 OK 42 83 - 51 - 2590=6, 2592/1.8=6...(25) HA VAL 69 - HB2 GLU 94 OK 39 99 - 41 - 2173=6, 2610/3.0=5...(15) HA GLN 81 - HB2 GLN 72 OK 37 93 - 41 - 9873/3.0=5, 6987/4.0=5...(18) HA GLU 94 - HB2 GLN 72 OK 31 96 - 33 - 2590=4, 2593/1.8=4...(11) HA VAL 69 - HG13 ILE 90 OK 19 78 - 24 - 2168=3, 2603/1.8=2...(9) HA GLN 81 - HB3 GLU 101 OK 11 61 - 18 - ~10192=3, 10655/1.8=2...(7) HA GLN 81 - HB2 GLU 94 poor 10 98 - 10 - 7191/4.2=1, 2603/1.8=1 HD3 PRO 43 - HB2 GLN 72 poor 10 93 - 10 - 9873/3.0=1, 2293/1.8=1 HA ILE 61 - HB2 GLN 72 poor 8 79 - 10 - 9633/3.0=1 HA VAL 69 - HB2 GLU 54 lone 7 79 - 9 - 2168=1 HA VAL 69 - HB3 GLU 101 poor 7 61 - 11 - 2172/4.1=3, 2168=1...(5) HB3 SER 107 - HB2 GLN 72 lone 6 79 - 8 - 9873/3.0=1 HB2 SER 107 - HB2 GLN 72 lone 6 89 - 7 - HA GLN 81 - HB2 GLU 54 lone 6 79 - 8 - HB2 SER 107 - HB2 GLU 94 lone 5 95 - 5 - HA GLU 94 - HB3 GLU 101 lone 5 65 - 8 - HB3 SER 4 - HB2 GLN 72 lone 5 95 - 5 - HB3 SER 107 - HB2 GLU 94 lone 5 85 - 5 - HD3 PRO 43 - HB2 GLU 94 lone 4 98 - 4 - HA ILE 61 - HB2 GLU 94 lone 4 85 - 5 - HA VAL 69 - HB3 GLU 63 lone 3 53 - 5 - HA GLU 94 - HB3 GLU 63 lone 2 56 - 4 - HA3 GLY 32 - HB2 GLN 72 lone 2 54 - 4 - HB3 SER 4 - HB2 GLU 94 lone 2 99 - 2 - HA ILE 61 - HB3 GLU 63 lone 2 42 - 5 - 8389/9657=2, ~9625=1 HA GLN 81 - HG13 ILE 90 lone 2 77 - 3 - HA3 GLY 32 - HB2 GLU 94 lone 2 59 - 3 - HA ILE 61 - HB2 GLU 54 lone 1 65 - 2 - HA3 GLY 32 - HG13 ILE 90 lone 1 42 - 3 - HD3 PRO 43 - HG13 ILE 90 lone 1 77 - 2 - HD3 PRO 43 - HB2 GLU 54 lone 1 79 - 2 - HA ILE 61 - HG13 ILE 90 lone 1 63 - 2 - HD3 PRO 43 - HB3 GLU 101 lone 1 61 - 2 - HB2 SER 107 - HG13 ILE 90 lone 1 73 - 1 - HD3 PRO 43 - HB3 GLU 63 lone 1 53 - 2 - HB3 SER 107 - HG13 ILE 90 lone 1 63 - 1 - HB3 SER 4 - HG13 ILE 90 lone 1 80 - 1 - HB2 SER 107 - HB2 GLU 54 lone 1 74 - 1 - HB3 SER 4 - HB2 GLU 54 lone 1 81 - 1 - HB3 SER 107 - HB2 GLU 54 lone 1 65 - 1 - HA ILE 61 - HB3 GLU 101 lone 1 49 - 1 - HA GLN 81 - HB3 GLU 63 lone 1 53 - 1 - HA3 GLY 32 - HB2 GLU 54 lone 1 43 - 1 - HA3 GLY 32 - HB3 GLU 101 lone 1 31 - 2 - HB2 SER 107 - HB3 GLU 101 lone 0 57 - 1 - HB3 SER 4 - HB3 GLU 101 lone 0 63 - 1 - HB3 SER 107 - HB3 GLU 101 lone 0 49 - 1 - HB3 SER 4 - HB3 GLU 63 lone 0 55 - 1 - HA3 GLY 32 - HB3 GLU 63 lone 0 27 - 1 - HB2 SER 107 - HB3 GLU 63 lone 0 49 - 1 - HB3 SER 107 - HB3 GLU 63 lone 0 42 - 1 - Peak 2597 from cnoeabs.peaks (1.98, 1.98, 29.16 ppm; diagonal): 4 out of 6 assignments used, quality = 1.00: * HB2 GLU 94 + HB2 GLU 94 OK 100 100 - 100 HB2 GLN 72 + HB2 GLN 72 OK 93 93 - 100 HB2 GLU 54 + HB2 GLU 54 OK 67 67 - 100 HG13 ILE 90 + HG13 ILE 90 OK 62 62 - 100 HB3 GLU 101 - HB3 GLU 101 OK 39 39 - 100 HB3 GLU 63 - HB3 GLU 63 OK 29 29 - 100 Peak 2598 from cnoeabs.peaks (2.15, 1.98, 29.16 ppm; 2.47 A): 4 out of 60 assignments used, quality = 1.00: * HB3 GLU 94 + HB2 GLU 94 OK 100 100 - 100 - 1.8=100 HB3 GLU 54 + HB2 GLU 54 OK 82 82 - 100 - 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 75 75 - 100 - 1.8=100 HG2 GLU 94 + HB2 GLU 94 OK 73 100 - 73 - 3.0=56, 2610/3.0=10...(14) HG2 GLU 94 - HG13 ILE 90 OK 36 81 - 45 - 10115/2.1=10, 2611=5...(14) HG12 ILE 90 - HB2 GLU 94 OK 35 96 - 36 - ~10115=4, 2.1/9879=3...(16) HB3 GLU 94 - HG13 ILE 90 OK 33 82 - 41 - ~10115=4, 3.0/2611=3...(19) HG3 GLU 63 - HB3 GLU 63 OK 33 45 - 73 - 3.0=56, 1988/1.8=8...(14) HG2 GLU 63 - HB3 GLU 63 OK 32 44 - 73 - 3.0=56, 1988/1.8=8...(14) HB3 GLU 54 - HB2 GLU 94 OK 25 100 - 25 - 2592/3.0=2, 7183/3.9=2...(11) HB3 GLU 94 - HB2 GLU 54 OK 24 83 - 29 - 1649/3.0=3, 1617/3.0=3...(9) HG2 GLU 94 - HB2 GLU 54 OK 22 83 - 27 - 2611=3, 2614/3.0=3...(9) HB3 GLU 54 - HG13 ILE 90 OK 20 80 - 25 - 3.0/1648=2, 3.0/1616=2...(9) HG12 ILE 90 - HB2 GLU 54 OK 18 76 - 24 - 1649/3.0=3, 1617/3.0=2...(8) HB3 GLU 94 - HB2 GLN 72 OK 14 96 - 15 - 3.0/2590=1 HG3 GLU 63 - HG13 ILE 90 poor 10 67 - 14 - 1989=1, 1988/1.8=1 HB3 GLU 54 - HB2 GLN 72 poor 10 95 - 10 - HG2 GLU 63 - HG13 ILE 90 poor 10 66 - 14 - 1989=1, 1988/1.8=1 HG2 GLU 94 - HB2 GLN 72 lone 9 96 - 10 - 2611=1, 2614/1.8=1 HB3 GLU 54 - HB3 GLU 101 poor 9 63 - 14 - 1636/1.8=1 HG12 ILE 90 - HB2 GLN 72 lone 8 91 - 9 - HB2 PRO 35 - HB3 GLU 63 poor 7 33 - 20 - 1970/1.8=2, 1960/3.0=2...(5) HG12 ILE 90 - HB3 GLU 63 poor 6 51 - 13 - HG2 GLU 110 - HB3 GLU 63 lone 4 51 - 8 - 3069/1.8=3 HB VAL 102 - HB2 GLN 72 lone 4 54 - 8 - 4.0/2284=1 HG3 GLN 27 - HB3 GLU 63 poor 3 32 - 11 - 738/1.8=1, 1.8/727=1 HG12 ILE 90 - HB3 GLU 101 lone 3 59 - 5 - HG3 GLU 63 - HB2 GLU 54 lone 3 69 - 4 - HB3 GLU 94 - HB3 GLU 101 lone 3 65 - 4 - HG2 GLU 63 - HB2 GLU 54 lone 3 67 - 4 - HG2 GLU 94 - HB3 GLU 101 lone 2 64 - 4 - HB VAL 102 - HB3 GLU 101 lone 2 31 - 7 - 7277/4.1=3, ~10204=1 HB3 GLU 54 - HB3 GLU 63 lone 2 55 - 4 - HG3 GLU 63 - HB3 GLU 101 lone 2 52 - 3 - HG2 GLU 63 - HB3 GLU 101 lone 2 51 - 3 - HG3 GLU 63 - HB2 GLU 94 lone 2 90 - 2 - HG2 GLU 63 - HB2 GLU 94 lone 2 88 - 2 - HG3 GLN 27 - HB2 GLU 94 lone 1 70 - 2 - HB3 GLU 94 - HB3 GLU 63 lone 1 56 - 2 - HG3 GLN 27 - HG13 ILE 90 lone 1 50 - 3 - HG2 GLU 94 - HB3 GLU 63 lone 1 56 - 2 - HG3 GLN 27 - HB2 GLN 72 lone 1 63 - 2 - HG2 GLU 110 - HB2 GLU 54 lone 1 76 - 1 - HG2 GLU 110 - HB2 GLN 72 lone 1 91 - 1 - HG2 GLU 110 - HB2 GLU 94 lone 1 96 - 1 - HB VAL 102 - HB2 GLU 94 lone 1 59 - 1 - HG3 GLU 63 - HB2 GLN 72 lone 1 83 - 1 - HG2 GLU 63 - HB2 GLN 72 lone 1 82 - 1 - HB VAL 102 - HB2 GLU 54 lone 1 43 - 2 - HB VAL 102 - HB3 GLU 63 lone 1 27 - 3 - HB VAL 102 - HG13 ILE 90 lone 1 42 - 1 - HG2 GLU 110 - HG13 ILE 90 lone 1 75 - 1 - HG3 GLN 27 - HB2 GLU 54 lone 1 51 - 1 - HB2 PRO 35 - HB2 GLU 94 lone 0 71 - 1 - HG3 GLN 27 - HB3 GLU 101 lone 0 38 - 1 - HB2 PRO 35 - HG13 ILE 90 lone 0 51 - 1 - HG2 GLU 110 - HB3 GLU 101 lone 0 59 - 0 - HB2 PRO 35 - HB2 GLN 72 lone 0 65 - 0 - HB2 PRO 35 - HB2 GLU 54 lone 0 52 - 0 - HB2 PRO 35 - HB3 GLU 101 lone 0 39 - 0 - Peak 2599 from cnoeabs.peaks (2.15, 1.98, 29.16 ppm; 2.47 A): 4 out of 54 assignments used, quality = 1.00: HB3 GLU 94 + HB2 GLU 94 OK 100 100 - 100 - 1.8=100 HB3 GLU 54 + HB2 GLU 54 OK 83 83 - 100 - 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 78 78 - 100 - 1.8=100 * HG2 GLU 94 + HB2 GLU 94 OK 73 100 - 73 - 3.0=56, 2610/3.0=10...(14) HG2 GLU 94 - HG13 ILE 90 OK 36 82 - 45 - 10115/2.1=10, 2611=5...(14) HG12 ILE 90 - HB2 GLU 94 OK 36 99 - 36 - ~10115=4, 2.1/9879=3...(16) HB3 GLU 94 - HG13 ILE 90 OK 33 81 - 41 - ~10115=4, 3.0/2611=3...(19) HG3 GLU 63 - HB3 GLU 63 OK 29 41 - 72 - 3.0=56, 1988/1.8=7...(14) HG2 GLU 63 - HB3 GLU 63 OK 29 40 - 72 - 3.0=56, 1988/1.8=7...(14) HB3 GLU 54 - HB2 GLU 94 OK 25 100 - 25 - 2592/3.0=2, 7183/3.9=2...(11) HB3 GLU 94 - HB2 GLU 54 OK 24 83 - 29 - 1649/3.0=3, 1617/3.0=3...(9) HG2 GLU 94 - HB2 GLU 54 OK 22 83 - 27 - 2611=3, 2614/3.0=3...(9) HB3 GLU 54 - HG13 ILE 90 OK 20 81 - 25 - 3.0/1648=2, 3.0/1616=2...(9) HG12 ILE 90 - HB2 GLU 54 OK 19 79 - 24 - 1649/3.0=3, 1617/3.0=2...(8) HB3 GLU 94 - HB2 GLN 72 OK 14 96 - 15 - 3.0/2590=1 HB3 GLU 54 - HB2 GLN 72 poor 10 96 - 10 - HG2 GLU 94 - HB2 GLN 72 lone 9 96 - 10 - 2611=1, 2614/1.8=1 HG3 GLU 63 - HG13 ILE 90 poor 9 62 - 14 - 1989=1 HB3 GLU 54 - HB3 GLU 101 poor 9 64 - 14 - 1636/1.8=1 HG2 GLU 63 - HG13 ILE 90 poor 9 61 - 14 - 1989=1 HG12 ILE 90 - HB2 GLN 72 lone 8 93 - 9 - HG12 ILE 90 - HB3 GLU 63 poor 7 53 - 13 - HB2 PRO 35 - HB3 GLU 63 poor 6 29 - 20 - 1970/1.8=2, ~996=1...(5) HG2 GLU 110 - HB3 GLU 63 lone 4 48 - 8 - 3069/1.8=2 HG12 ILE 90 - HB3 GLU 101 lone 3 61 - 5 - HG3 GLN 27 - HB3 GLU 63 poor 3 28 - 10 - 1.8/727=1, 738/1.8=1 HB3 GLU 94 - HB3 GLU 101 lone 3 64 - 4 - HG3 GLU 63 - HB2 GLU 54 lone 3 63 - 4 - HG2 GLU 63 - HB2 GLU 54 lone 2 62 - 4 - HG2 GLU 94 - HB3 GLU 101 lone 2 65 - 4 - HB3 GLU 54 - HB3 GLU 63 lone 2 56 - 4 - HG3 GLU 63 - HB3 GLU 101 lone 1 48 - 3 - HG3 GLU 63 - HB2 GLU 94 lone 1 84 - 2 - HG2 GLU 63 - HB3 GLU 101 lone 1 46 - 3 - HG2 GLU 63 - HB2 GLU 94 lone 1 82 - 2 - HB3 GLU 94 - HB3 GLU 63 lone 1 56 - 2 - HG3 GLN 27 - HB2 GLU 94 lone 1 61 - 2 - HG2 GLU 94 - HB3 GLU 63 lone 1 56 - 2 - HG3 GLN 27 - HG13 ILE 90 lone 1 43 - 2 - HG2 GLU 110 - HB2 GLU 54 lone 1 72 - 1 - HG3 GLN 27 - HB2 GLN 72 lone 1 56 - 2 - HG2 GLU 110 - HB2 GLU 94 lone 1 93 - 1 - HG2 GLU 110 - HB2 GLN 72 lone 1 87 - 1 - HG3 GLU 63 - HB2 GLN 72 lone 1 77 - 1 - HG2 GLU 63 - HB2 GLN 72 lone 1 76 - 1 - HG2 GLU 110 - HG13 ILE 90 lone 1 71 - 1 - HG3 GLN 27 - HB2 GLU 54 lone 0 44 - 1 - HB2 PRO 35 - HB2 GLU 94 lone 0 63 - 1 - HG3 GLN 27 - HB3 GLU 101 lone 0 33 - 1 - HB2 PRO 35 - HG13 ILE 90 lone 0 45 - 1 - HG2 GLU 110 - HB3 GLU 101 lone 0 55 - 0 - HB2 PRO 35 - HB2 GLN 72 lone 0 57 - 0 - HB2 PRO 35 - HB2 GLU 54 lone 0 46 - 0 - HB2 PRO 35 - HB3 GLU 101 lone 0 34 - 0 - Peak 2600 from cnoeabs.peaks (2.25, 1.98, 29.16 ppm; 2.51 A): 3 out of 84 assignments used, quality = 0.98: HB3 GLN 72 + HB2 GLN 72 OK 79 79 - 100 - 1.8=100 * HG3 GLU 94 + HB2 GLU 94 OK 75 100 - 75 - 3.0=58, 2620/1.8=8...(12) HG3 GLU 54 + HB2 GLU 54 OK 61 81 - 75 - 3.0=59, 1649/1.8=12...(13) HG3 GLU 94 - HG13 ILE 90 OK 35 82 - 43 - ~10115=7, 10118/2.1=6...(14) HG2 GLU 101 - HB3 GLU 101 OK 33 44 - 76 - 3.0=58, 2859/1.8=7...(16) HG3 GLU 101 - HB3 GLU 101 OK 32 43 - 76 - 3.0=58, 2859/1.8=7...(16) HG3 GLU 54 - HB2 GLU 94 OK 28 99 - 28 - 1649/1.8=5, 1648=3...(9) HB2 GLU 75 - HB2 GLN 72 OK 26 89 - 30 - 517=3, ~9943=2...(12) HB3 GLU 75 - HB2 GLN 72 OK 26 88 - 30 - 517=3, ~9943=2...(12) HG3 GLU 54 - HG13 ILE 90 OK 21 80 - 26 - 1649/1.8=4, 1648=3...(7) HG3 GLU 94 - HB2 GLU 54 OK 18 83 - 22 - 1.8/2611=3, 2620/1.8=3...(10) HB2 GLU 75 - HB2 GLU 54 OK 15 74 - 21 - 1619/3.0=2, 517=2...(4) HB3 GLU 75 - HB2 GLU 54 OK 15 73 - 21 - 1619/3.0=2, 517=2...(4) HB3 GLN 72 - HB2 GLU 94 OK 14 85 - 17 - 2296=2, 3.0/2314=1...(4) HG3 GLU 54 - HB2 GLN 72 lone 9 95 - 9 - HG3 GLU 94 - HB2 GLN 72 lone 9 96 - 9 - 1.8/2611=1 HB2 GLU 75 - HB2 GLU 94 lone 7 95 - 8 - HG3 GLU 54 - HB3 GLU 101 poor 7 63 - 12 - 1650/1.8=3, 1648=2, 1.8/1641=1 HB3 GLU 75 - HB2 GLU 94 lone 7 94 - 8 - HB3 GLN 72 - HG13 ILE 90 poor 7 63 - 11 - HG2 GLU 101 - HB2 GLU 54 poor 7 59 - 12 - 2860=1 HG3 GLU 101 - HB2 GLU 54 poor 7 57 - 12 - 2860=1 HG2 GLU 101 - HB2 GLN 72 lone 7 72 - 9 - 2863/4.0=1 HB3 GLN 72 - HB2 GLU 54 poor 7 65 - 10 - HG3 GLU 101 - HB2 GLN 72 lone 7 70 - 9 - 2863/4.0=1 HB2 GLU 75 - HB3 GLU 101 poor 6 57 - 11 - ~10950=1 HB3 GLU 75 - HB3 GLU 101 poor 6 56 - 11 - ~10950=1 HG2 GLN 96 - HB2 GLU 54 lone 6 79 - 7 - HB2 GLN 19 - HB2 GLN 72 lone 6 94 - 6 - HG2 GLN 96 - HB2 GLU 94 lone 5 98 - 5 - 2593/3.0=1 HB3 GLN 49 - HB2 GLU 54 lone 5 83 - 6 - HB2 GLN 86 - HB2 GLN 72 lone 5 93 - 5 - HB3 GLN 72 - HB3 GLU 101 lone 4 49 - 9 - 10491/4.0=2, 2294/4.1=1 HB3 GLN 49 - HB2 GLN 72 lone 4 96 - 4 - HB3 GLN 49 - HB2 GLU 94 lone 4 100 - 4 - HG2 GLN 89 - HB2 GLU 94 lone 4 100 - 4 - HG2 GLU 101 - HG13 ILE 90 lone 4 58 - 7 - HG3 GLU 101 - HG13 ILE 90 lone 4 56 - 7 - HB2 GLN 19 - HB2 GLU 94 lone 4 99 - 4 - HG3 GLN 89 - HB2 GLU 94 lone 4 95 - 4 - HG2 GLU 101 - HB2 GLU 94 lone 4 79 - 5 - HG3 GLU 101 - HB2 GLU 94 lone 4 77 - 5 - HG2 GLN 86 - HB2 GLN 72 lone 3 67 - 4 - HB2 GLN 86 - HB2 GLU 94 lone 3 98 - 3 - HG2 GLN 89 - HG13 ILE 90 lone 3 80 - 3 - HG2 GLN 96 - HB2 GLN 72 lone 3 93 - 3 - HB2 GLN 19 - HB2 GLU 54 lone 2 81 - 3 - HG3 GLN 89 - HG13 ILE 90 lone 2 73 - 3 - HG2 GLN 89 - HB2 GLU 54 lone 2 82 - 3 - HB2 GLN 19 - HB3 GLU 101 lone 2 62 - 4 - HG2 GLN 96 - HB3 GLU 63 lone 2 53 - 4 - HG3 GLN 89 - HB2 GLU 54 lone 2 74 - 3 - HG3 GLU 54 - HB3 GLU 63 lone 2 55 - 4 - HG3 GLU 94 - HB3 GLU 101 lone 2 65 - 3 - HB3 GLN 49 - HB3 GLU 101 lone 2 64 - 3 - HB3 GLN 49 - HG13 ILE 90 lone 2 81 - 2 - HB2 GLU 75 - HG13 ILE 90 lone 2 73 - 2 - HB3 GLU 75 - HG13 ILE 90 lone 2 72 - 2 - HG2 GLN 86 - HB2 GLU 94 lone 2 73 - 2 - HB2 GLN 19 - HG13 ILE 90 lone 1 79 - 2 - HB2 GLN 86 - HB2 GLU 54 lone 1 79 - 2 - HG2 GLU 101 - HB3 GLU 63 lone 1 38 - 3 - HG3 GLU 101 - HB3 GLU 63 lone 1 37 - 3 - HG3 GLU 94 - HB3 GLU 63 lone 1 56 - 2 - HG2 GLN 89 - HB2 GLN 72 lone 1 95 - 1 - HG2 GLN 89 - HB3 GLU 63 lone 1 55 - 2 - HB3 GLN 49 - HB3 GLU 63 lone 1 56 - 2 - HB2 GLN 86 - HB3 GLU 63 lone 1 53 - 2 - HG2 GLN 96 - HG13 ILE 90 lone 1 77 - 1 - HG3 GLN 89 - HB3 GLU 63 lone 1 49 - 2 - HB3 GLN 72 - HB3 GLU 63 lone 1 42 - 2 - HG2 GLN 96 - HB3 GLU 101 lone 1 61 - 1 - HG3 GLN 89 - HB2 GLN 72 lone 1 89 - 1 - HB2 GLN 86 - HB3 GLU 101 lone 1 61 - 1 - HG2 GLN 86 - HB2 GLU 54 lone 1 54 - 1 - HB2 GLN 86 - HG13 ILE 90 lone 1 77 - 1 - HG2 GLN 89 - HB3 GLU 101 lone 1 63 - 1 - HG3 GLN 89 - HB3 GLU 101 lone 1 57 - 1 - HG2 GLN 86 - HB3 GLU 63 lone 1 34 - 1 - HG2 GLN 86 - HB3 GLU 101 lone 1 40 - 1 - HB2 GLU 75 - HB3 GLU 63 lone 0 49 - 1 - HB3 GLU 75 - HB3 GLU 63 lone 0 48 - 1 - HG2 GLN 86 - HG13 ILE 90 lone 0 53 - 1 - HB2 GLN 19 - HB3 GLU 63 lone 0 54 - 1 - Peak 2601 from cnoeabs.peaks (7.54, 1.98, 29.16 ppm; 4.13 A): 2 out of 48 assignments used, quality = 0.98: * H ALA 95 + HB2 GLU 94 OK 97 100 - 97 - 4.2=94, 7185/3.9=15...(7) H ALA 95 + HG13 ILE 90 OK 48 82 - 59 - 11184/2.1=12, ~8522=10...(14) H GLU 75 - HB2 GLN 72 OK 33 96 - 35 - 2280/3.0=15, 7037/4.6=5...(11) H GLU 75 - HB2 GLU 54 OK 30 83 - 36 - 7060/3.0=6, 2376/3.0=4...(17) H GLU 75 - HB2 GLU 94 OK 23 100 - 23 - 7185/3.9=5, 2615/3.0=5...(5) H ALA 95 - HB2 GLU 54 OK 23 83 - 28 - 7194/1.8=4, 7190/4.0=4...(11) H LEU 83 - HB2 GLU 94 OK 20 98 - 21 - 7185/3.9=5, 2615/3.0=4...(5) HD21 ASN 78 - HB2 GLU 54 OK 16 62 - 27 - 9986/3.0=6, ~9987=4...(10) H LEU 83 - HB2 GLN 72 OK 16 92 - 18 - 2280/3.0=7, 7037/4.6=3...(5) H ALA 95 - HB2 GLN 72 OK 14 96 - 15 - 2280/3.0=3, 3.6/2590=3...(5) H LEU 83 - HB2 GLU 54 OK 10 78 - 13 - 7060/3.0=2, 2376/3.0=1...(4) H GLN 49 - HB2 GLU 94 poor 10 71 - 14 - 2615/3.0=2, ~1449=2...(7) H GLN 49 - HB2 GLU 54 poor 9 52 - 17 - ~1449=3, ~9461=2...(8) H GLN 86 - HB2 GLU 94 lone 8 88 - 9 - 2615/3.0=2, 7185/3.9=2...(4) H GLU 75 - HB3 GLU 101 poor 7 64 - 11 - 7063/1.8=2, ~2354=2...(4) H GLN 86 - HB2 GLN 72 lone 7 82 - 8 - 2280/3.0=2, 7037/4.6=1 H GLU 75 - HG13 ILE 90 lone 6 81 - 7 - 11184/2.1=2 H LEU 83 - HG13 ILE 90 lone 6 77 - 7 - 11184/2.1=2, 4.7/10574=1 HD22 ASN 87 - HB2 GLU 94 lone 5 98 - 5 - HD21 ASN 78 - HB2 GLU 94 lone 5 82 - 6 - H GLN 49 - HB2 GLN 72 lone 4 65 - 7 - 2280/3.0=1 H LEU 83 - HB3 GLU 63 lone 4 52 - 8 - 4.7/10574=2, 10531/3.0=2 H GLN 49 - HG13 ILE 90 lone 4 51 - 8 - ~10681=1, 11184/2.1=1, ~1449=1 HD21 ASN 78 - HB2 GLN 72 lone 3 76 - 5 - 2280/3.0=1 H GLN 86 - HG13 ILE 90 lone 3 66 - 5 - 7491/4.7=1, 11184/2.1=1 H LEU 83 - HB3 GLU 101 lone 3 60 - 5 - 7063/1.8=1 HZ2 TRP 42 - HB2 GLU 94 lone 3 81 - 4 - H ALA 95 - HB3 GLU 101 lone 2 65 - 4 - HZ2 TRP 42 - HG13 ILE 90 lone 2 59 - 4 - H GLN 86 - HB3 GLU 63 lone 2 44 - 5 - 10021/3.0=2, 7491/4.0=2 H GLN 86 - HB2 GLU 54 lone 2 67 - 3 - HD22 ASN 87 - HB2 GLN 72 lone 2 93 - 2 - H ALA 95 - HB3 GLU 63 lone 2 56 - 3 - HD21 ASN 78 - HG13 ILE 90 lone 2 61 - 3 - HZ2 TRP 42 - HB2 GLN 72 lone 1 74 - 2 - HD22 ASN 87 - HG13 ILE 90 lone 1 77 - 2 - H GLU 75 - HB3 GLU 63 lone 1 56 - 2 - H GLN 49 - HB3 GLU 101 lone 1 39 - 3 - HD22 ASN 87 - HB2 GLU 54 lone 1 79 - 1 - H GLN 86 - HB3 GLU 101 lone 1 51 - 2 - H GLN 49 - HB3 GLU 63 lone 1 33 - 3 - HZ2 TRP 42 - HB2 GLU 54 lone 1 60 - 1 - HD21 ASN 78 - HB3 GLU 101 lone 1 46 - 2 - HD22 ASN 87 - HB3 GLU 101 lone 1 61 - 1 - HZ2 TRP 42 - HB3 GLU 101 lone 0 45 - 1 - HD21 ASN 78 - HB3 GLU 63 lone 0 40 - 1 - HD22 ASN 87 - HB3 GLU 63 lone 0 53 - 1 - HZ2 TRP 42 - HB3 GLU 63 lone 0 39 - 1 - Peak 2602 from cnoeabs.peaks (7.65, 2.15, 29.16 ppm; 3.05 A): 4 out of 27 assignments used, quality = 0.96: * H GLU 94 + HB3 GLU 94 OK 76 100 - 76 - 3.9=49, 7181/1.8=10...(14) H GLU 54 + HB3 GLU 54 OK 65 94 - 69 - 4.0=43, 3.0/1617=11...(11) H GLU 94 + HB3 GLU 54 OK 34 96 - 36 - 7183=8, 1646/3.0=5...(13) H GLU 54 + HB3 GLU 94 OK 34 99 - 35 - 6686=8, 2609/3.0=5...(13) H GLU 94 - HG12 ILE 90 OK 30 95 - 32 - 10108/2.1=8, 7183=7...(10) H GLU 54 - HG12 ILE 90 OK 21 93 - 23 - 6686=5, 3.0/1617=4...(10) H LYS 84 - HB3 GLU 94 OK 11 98 - 12 - 6686=2, 7190/4.2=2...(6) H VAL 69 - HB3 GLU 94 OK 11 63 - 18 - 3.0/2603=2, 2609/3.0=2...(10) HE22 GLN 96 - HB3 GLU 54 OK 11 95 - 12 - 1614/3.0=2, 1646/3.0=2 H LYS 84 - HB3 GLU 54 OK 10 93 - 11 - 6686=2, 6684/3.0=2...(6) HE22 GLN 96 - HB3 GLU 94 lone 10 100 - 10 - 2588/3.0=2, 2609/3.0=1...(4) H LYS 84 - HG12 ILE 90 lone 6 91 - 6 - 6686=1 H VAL 69 - HG12 ILE 90 lone 5 56 - 9 - 3.0/2603=1, ~9811=1 HD21 ASN 108 - HB3 GLU 54 lone 5 96 - 5 - HE21 GLN 19 - HB3 GLU 94 lone 4 96 - 4 - HE21 GLN 19 - HB3 GLU 54 lone 3 90 - 4 - HE22 GLN 96 - HG12 ILE 90 lone 2 94 - 2 - HD21 ASN 20 - HB3 GLU 54 lone 2 93 - 2 - HD21 ASN 108 - HB3 GLU 94 lone 2 100 - 2 - HD21 ASN 20 - HB3 GLU 94 lone 2 98 - 2 - H VAL 69 - HB3 GLU 54 lone 2 57 - 3 - HE3 TRP 16 - HG12 ILE 90 lone 2 61 - 3 - ~10686=2 HE3 TRP 16 - HB3 GLU 94 lone 2 70 - 2 - HE21 GLN 19 - HG12 ILE 90 lone 1 88 - 1 - HD21 ASN 20 - HG12 ILE 90 lone 1 91 - 1 - HD21 ASN 108 - HG12 ILE 90 lone 1 94 - 1 - HE3 TRP 16 - HB3 GLU 54 lone 0 63 - 1 - Peak 2603 from cnoeabs.peaks (3.87, 2.15, 29.16 ppm; 3.41 A): 3 out of 27 assignments used, quality = 1.00: * HA GLU 94 + HB3 GLU 94 OK 100 100 - 100 - 3.0=100 HA GLU 94 + HG12 ILE 90 OK 53 95 - 56 - 2592=8, ~10108=6...(27) HA GLU 94 + HB3 GLU 54 OK 48 96 - 51 - 2592=7, 3.0/7183=5...(24) HA VAL 69 - HB3 GLU 94 OK 33 99 - 34 - 2610/3.0=5, 2617/3.0=5...(13) HA VAL 69 - HG12 ILE 90 OK 17 91 - 18 - 2173/3.0=2, 2168/1.8=2...(4) HA GLN 81 - HB3 GLU 94 lone 9 98 - 9 - 7191/4.2=1 HA GLN 81 - HB3 GLU 54 lone 7 93 - 8 - 3.6/1638=1 HA VAL 69 - HB3 GLU 54 lone 6 93 - 6 - HB2 SER 107 - HB3 GLU 94 lone 5 95 - 5 - HB3 SER 107 - HB3 GLU 94 lone 4 85 - 5 - HD3 PRO 43 - HB3 GLU 94 lone 4 98 - 4 - HA ILE 61 - HB3 GLU 94 lone 4 85 - 4 - HA GLN 81 - HG12 ILE 90 lone 2 91 - 2 - HB3 SER 4 - HB3 GLU 94 lone 2 99 - 2 - HD3 PRO 43 - HB3 GLU 54 lone 2 93 - 2 - HD3 PRO 43 - HG12 ILE 90 lone 1 91 - 2 - HA3 GLY 32 - HB3 GLU 94 lone 2 59 - 2 - HA3 GLY 32 - HG12 ILE 90 lone 2 52 - 3 - HA ILE 61 - HB3 GLU 54 lone 1 79 - 2 - HA ILE 61 - HG12 ILE 90 lone 1 76 - 1 - HB2 SER 107 - HG12 ILE 90 lone 1 87 - 1 - HB3 SER 107 - HG12 ILE 90 lone 1 76 - 1 - HB3 SER 4 - HG12 ILE 90 lone 1 93 - 1 - HB2 SER 107 - HB3 GLU 54 lone 1 89 - 1 - HA3 GLY 32 - HB3 GLU 54 lone 1 54 - 1 - HB3 SER 4 - HB3 GLU 54 lone 1 95 - 1 - HB3 SER 107 - HB3 GLU 54 lone 1 79 - 1 - Peak 2604 from cnoeabs.peaks (1.98, 2.15, 29.16 ppm; 2.60 A): 4 out of 54 assignments used, quality = 1.00: * HB2 GLU 94 + HB3 GLU 94 OK 100 100 - 100 - 1.8=100 HB2 GLU 54 + HB3 GLU 54 OK 82 82 - 100 - 1.8=100 HG13 ILE 90 + HG12 ILE 90 OK 75 75 - 100 - 1.8=100 HB ILE 90 + HG12 ILE 90 OK 67 93 - 72 - 3.0=65, ~3555=3, ~2564=3...(11) HB ILE 90 - HB3 GLU 94 OK 40 100 - 40 - 2611/3.0=3, ~10115=3...(14) HB2 GLU 94 - HG12 ILE 90 OK 38 95 - 41 - ~10115=4, 9879/2.1=3...(18) HG13 ILE 90 - HB3 GLU 94 OK 38 84 - 45 - ~10115=4, ~10118=3...(25) HB2 GLU 54 - HB3 GLU 94 OK 28 88 - 33 - 3.0/1649=3, 3.0/1617=3...(12) HB2 GLU 94 - HB3 GLU 54 OK 27 96 - 29 - 3.0/2592=3, 3.9/7183=2...(12) HB2 GLU 54 - HG12 ILE 90 OK 22 79 - 28 - 3.0/1649=3, 3.0/1617=3...(10) HB ILE 90 - HB3 GLU 54 OK 22 95 - 23 - 3546=2, 3.2/3562=1...(4) HG13 ILE 90 - HB3 GLU 54 OK 21 77 - 28 - 1648/3.0=2, 1625/3.0=2...(11) HB VAL 69 - HB3 GLU 94 OK 18 99 - 18 - 2177/3.0=2, 3.0/2603=2...(4) HB2 GLN 72 - HB3 GLU 94 OK 16 98 - 16 - 2590/3.0=1 HB2 GLN 72 - HB3 GLU 54 OK 10 93 - 11 - HB3 GLU 101 - HB3 GLU 54 poor 10 65 - 15 - 1.8/1636=1, ~2846=1 HB2 GLN 72 - HG12 ILE 90 lone 9 91 - 10 - 9879/2.1=1 HB3 GLU 63 - HG12 ILE 90 poor 8 56 - 15 - ~1958=1, ~1974=1, 3.0/1960=1 HB3 PRO 100 - HB3 GLU 54 lone 8 90 - 9 - HB VAL 69 - HG12 ILE 90 lone 8 93 - 9 - HG2 PRO 100 - HB3 GLU 54 lone 7 88 - 8 - HG3 PRO 100 - HB3 GLU 54 lone 7 88 - 8 - HB3 LEU 70 - HG12 ILE 90 poor 7 67 - 10 - ~2208=1 HB3 GLN 89 - HG12 ILE 90 lone 5 75 - 7 - 3516/4.7=4 HB VAL 69 - HB3 GLU 54 lone 4 95 - 4 - HB3 PRO 100 - HG12 ILE 90 lone 4 88 - 4 - HB3 GLN 27 - HB3 GLU 94 lone 4 100 - 3 - HB2 GLN 27 - HB3 GLU 94 lone 4 100 - 3 - HB3 GLN 19 - HB3 GLU 94 lone 4 100 - 3 - HB3 GLU 101 - HG12 ILE 90 lone 4 63 - 6 - HB3 GLN 89 - HB3 GLU 94 lone 3 84 - 4 - HB2 LYS 31 - HG12 ILE 90 lone 3 95 - 4 - HB3 GLU 101 - HB3 GLU 94 lone 3 71 - 5 - HB3 GLN 27 - HG12 ILE 90 lone 3 95 - 3 - HB2 GLN 27 - HG12 ILE 90 lone 3 94 - 3 - HB3 GLN 19 - HB3 GLU 54 lone 3 96 - 3 - HG3 PRO 100 - HG12 ILE 90 lone 3 86 - 3 - HG2 PRO 100 - HG12 ILE 90 lone 3 86 - 3 - HB3 PRO 100 - HB3 GLU 94 lone 3 96 - 3 - HB3 LEU 70 - HB3 GLU 54 lone 3 69 - 4 - HB3 GLN 89 - HB3 GLU 54 lone 3 77 - 3 - HB3 GLU 63 - HB3 GLU 54 lone 3 57 - 5 - HB VAL 6 - HB3 GLU 54 lone 2 91 - 3 - HG3 PRO 100 - HB3 GLU 94 lone 2 94 - 2 - HG2 PRO 100 - HB3 GLU 94 lone 2 94 - 2 - HB2 GLN 27 - HB3 GLU 54 lone 2 96 - 2 - HB3 GLN 27 - HB3 GLU 54 lone 2 96 - 2 - HB3 GLN 19 - HG12 ILE 90 lone 2 95 - 2 - HB3 GLU 63 - HB3 GLU 94 lone 2 63 - 3 - HB2 LYS 31 - HB3 GLU 54 lone 2 96 - 2 - HB3 LEU 70 - HB3 GLU 94 lone 1 75 - 2 - HB2 LYS 31 - HB3 GLU 94 lone 1 100 - 1 - HB VAL 6 - HB3 GLU 94 lone 1 97 - 1 - HB VAL 6 - HG12 ILE 90 lone 1 89 - 1 - Peak 2605 from cnoeabs.peaks (2.15, 2.15, 29.16 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 94 + HB3 GLU 94 OK 100 100 - 100 HB3 GLU 54 + HB3 GLU 54 OK 95 95 - 100 HG12 ILE 90 + HG12 ILE 90 OK 88 88 - 100 Peak 2606 from cnoeabs.peaks (2.15, 2.15, 29.16 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 94 + HB3 GLU 94 OK 100 100 - 100 HB3 GLU 54 + HB3 GLU 54 OK 96 96 - 100 HG12 ILE 90 + HG12 ILE 90 OK 91 91 - 100 Reference assignment not found: HG2 GLU 94 - HB3 GLU 94 Peak 2607 from cnoeabs.peaks (2.25, 2.15, 29.16 ppm; 2.75 A): 3 out of 42 assignments used, quality = 0.99: * HG3 GLU 94 + HB3 GLU 94 OK 87 100 - 87 - 3.0=77, 2617/3.0=10...(17) HG3 GLU 54 + HB3 GLU 54 OK 85 95 - 90 - 3.0=78, 1.8/1642=12...(16) HG3 GLU 94 + HG12 ILE 90 OK 48 95 - 51 - ~10115=8, 10118/2.1=8...(17) HG3 GLU 54 - HB3 GLU 94 OK 38 99 - 38 - 1649=8, 1.8/1642=5...(10) HG3 GLU 54 - HG12 ILE 90 OK 32 93 - 34 - 1649=7, 1.8/1642=4...(8) HG3 GLU 94 - HB3 GLU 54 OK 29 96 - 30 - 2620=4, 3.7/2592=2...(12) HB2 GLU 75 - HB3 GLU 54 OK 23 89 - 26 - 1619/3.0=2, 3.0/1642=2...(7) HB3 GLU 75 - HB3 GLU 54 OK 23 88 - 26 - 1619/3.0=2, 3.0/1642=2...(7) HB3 GLN 72 - HB3 GLU 94 OK 14 85 - 17 - 2593/3.0=2, 2296/1.8=1 HG2 GLU 101 - HB3 GLU 54 OK 11 72 - 15 - 3.0/1636=1, 2860/1.8=1, 2620=1 HG3 GLU 101 - HB3 GLU 54 OK 11 70 - 15 - 3.0/1636=1, 2860/1.8=1, 2620=1 HB2 GLU 75 - HB3 GLU 94 lone 9 95 - 10 - HB3 GLU 75 - HB3 GLU 94 lone 9 94 - 10 - HG2 GLN 96 - HB3 GLU 54 lone 9 93 - 10 - 1619/3.0=1, ~2640=1 HB3 GLN 72 - HB3 GLU 54 poor 9 79 - 11 - HB3 GLN 72 - HG12 ILE 90 poor 8 76 - 11 - ~9878=1 HB3 GLN 49 - HB3 GLU 54 lone 8 96 - 9 - 3.0/1449=1 HG2 GLN 96 - HB3 GLU 94 lone 7 98 - 7 - 2593/3.0=1, 7184/3.9=1 HG2 GLU 101 - HG12 ILE 90 lone 6 70 - 9 - HG3 GLU 101 - HG12 ILE 90 lone 6 68 - 9 - HB3 GLN 49 - HB3 GLU 94 lone 6 100 - 6 - 3.0/1449=1 HG2 GLU 101 - HB3 GLU 94 lone 5 79 - 6 - HG3 GLU 101 - HB3 GLU 94 lone 5 77 - 6 - HG2 GLN 89 - HB3 GLU 94 lone 5 100 - 5 - HG3 GLN 89 - HB3 GLU 94 lone 5 95 - 5 - HB2 GLN 86 - HB3 GLU 94 lone 4 98 - 4 - HB2 GLN 19 - HB3 GLU 94 lone 4 99 - 4 - HG2 GLN 89 - HB3 GLU 54 lone 3 95 - 4 - HG3 GLN 89 - HB3 GLU 54 lone 3 89 - 4 - HG2 GLN 89 - HG12 ILE 90 lone 3 93 - 3 - HG3 GLN 89 - HG12 ILE 90 lone 3 87 - 3 - HB2 GLN 19 - HB3 GLU 54 lone 3 94 - 3 - HB3 GLN 49 - HG12 ILE 90 lone 3 94 - 3 - HB2 GLU 75 - HG12 ILE 90 lone 2 87 - 3 - HB3 GLU 75 - HG12 ILE 90 lone 2 86 - 3 - HG2 GLN 86 - HB3 GLU 94 lone 2 73 - 3 - HB2 GLN 86 - HB3 GLU 54 lone 2 93 - 2 - HB2 GLN 19 - HG12 ILE 90 lone 2 93 - 2 - HG2 GLN 96 - HG12 ILE 90 lone 1 91 - 1 - HG2 GLN 86 - HB3 GLU 54 lone 1 67 - 2 - HB2 GLN 86 - HG12 ILE 90 lone 1 91 - 1 - HG2 GLN 86 - HG12 ILE 90 lone 1 65 - 1 - Peak 2608 from cnoeabs.peaks (7.54, 2.15, 29.16 ppm; 4.12 A): 2 out of 24 assignments used, quality = 0.99: * H ALA 95 + HB3 GLU 94 OK 97 100 - 97 - 4.2=94, 7185/3.9=15...(9) H ALA 95 + HG12 ILE 90 OK 57 95 - 61 - 11184/2.1=12, 7194=11...(13) H GLU 75 - HB3 GLU 54 OK 36 96 - 37 - 7060/3.0=6, 2376/3.0=4...(18) H ALA 95 - HB3 GLU 54 OK 30 96 - 31 - 7194=6, 3.6/2592=5...(11) H GLU 75 - HB3 GLU 94 OK 24 100 - 24 - 7185/3.9=5, 2615/3.0=5...(6) H LEU 83 - HB3 GLU 94 OK 21 98 - 21 - 7185/3.9=5, 2615/3.0=4...(6) HD21 ASN 78 - HB3 GLU 54 OK 20 75 - 27 - 9986/3.0=6, ~9987=4...(10) H LEU 83 - HB3 GLU 54 OK 12 92 - 13 - 7060/3.0=2, 2376/3.0=1...(5) H GLN 49 - HB3 GLU 54 OK 11 65 - 17 - 3.0/1449=4, ~9461=2...(6) H GLN 49 - HB3 GLU 94 OK 11 71 - 15 - 3.0/1449=3, 2615/3.0=2...(6) H GLN 86 - HB3 GLU 94 poor 9 88 - 10 - 2615/3.0=2, 7185/3.9=2...(4) H GLU 75 - HG12 ILE 90 lone 7 94 - 8 - 11184/2.1=2 H LEU 83 - HG12 ILE 90 lone 6 90 - 7 - 11184/2.1=2 HD21 ASN 78 - HB3 GLU 94 lone 5 82 - 6 - H GLN 49 - HG12 ILE 90 lone 5 63 - 8 - 3.0/1449=2, ~10681=1 HD22 ASN 87 - HB3 GLU 94 lone 5 98 - 5 - H GLN 86 - HG12 ILE 90 lone 4 79 - 5 - 7491/4.7=1, 11184/2.1=1 H GLN 86 - HB3 GLU 54 lone 3 82 - 4 - HZ2 TRP 42 - HB3 GLU 94 lone 3 81 - 4 - HZ2 TRP 42 - HG12 ILE 90 lone 3 72 - 4 - HD21 ASN 78 - HG12 ILE 90 lone 2 73 - 3 - HD22 ASN 87 - HG12 ILE 90 lone 2 91 - 2 - HD22 ASN 87 - HB3 GLU 54 lone 1 93 - 1 - HZ2 TRP 42 - HB3 GLU 54 lone 1 74 - 1 - Peak 2609 from cnoeabs.peaks (7.65, 2.15, 36.98 ppm; 3.51 A): 5 out of 9 assignments used, quality = 0.92: * H GLU 94 + HG2 GLU 94 OK 80 100 - 80 - 4.9=37, 3.0/2610=21...(14) H GLU 54 + HG2 GLU 94 OK 40 99 - 41 - 6686=7, 2616/1.8=6...(15) H VAL 69 + HG2 GLU 94 OK 16 63 - 26 - 3.0/2610=6, 4.0/10114=3...(10) H LYS 84 + HG2 GLU 94 OK 13 98 - 13 - 2616/1.8=2, 6686=2...(5) HE22 GLN 96 + HG2 GLU 94 OK 10 100 - 11 - 2616/1.8=2, 2588/3.7=2 HE21 GLN 19 - HG2 GLU 94 lone 5 96 - 5 - 2616/1.8=1 HD21 ASN 108 - HG2 GLU 94 lone 2 100 - 2 - HD21 ASN 20 - HG2 GLU 94 lone 2 98 - 2 - HE3 TRP 16 - HG2 GLU 94 lone 2 70 - 2 - Peak 2610 from cnoeabs.peaks (3.87, 2.15, 36.98 ppm; 3.10 A): 2 out of 9 assignments used, quality = 0.89: * HA GLU 94 + HG2 GLU 94 OK 86 100 - 86 - 3.7=60, 2617/1.8=18...(23) HA VAL 69 + HG2 GLU 94 OK 24 99 - 25 - 2617/1.8=6, 3.2/10114=3...(8) HA GLN 81 - HG2 GLU 94 lone 4 98 - 4 - HB2 SER 107 - HG2 GLU 94 lone 3 95 - 3 - HB3 SER 107 - HG2 GLU 94 lone 3 85 - 3 - HD3 PRO 43 - HG2 GLU 94 lone 2 98 - 2 - HA ILE 61 - HG2 GLU 94 lone 2 85 - 2 - HB3 SER 4 - HG2 GLU 94 lone 1 99 - 1 - HA3 GLY 32 - HG2 GLU 94 lone 1 59 - 2 - Peak 2611 from cnoeabs.peaks (1.98, 2.15, 36.98 ppm; 2.84 A): 3 out of 18 assignments used, quality = 0.98: * HB2 GLU 94 + HG2 GLU 94 OK 92 100 - 92 - 3.0=84, 3.0/2610=14...(14) HB ILE 90 + HG2 GLU 94 OK 51 100 - 51 - 3.2/10115=11...(16) HG13 ILE 90 + HG2 GLU 94 OK 46 84 - 56 - 2.1/10115=14, ~10118=6...(24) HB2 GLU 54 - HG2 GLU 94 OK 30 88 - 34 - 3.0/2614=4, 3.0/1617=3...(11) HB VAL 69 - HG2 GLU 94 OK 20 99 - 21 - 3.0/2610=4, 2.1/10114=3...(8) HB2 GLN 72 - HG2 GLU 94 OK 12 98 - 13 - 1.8/2614=2, 2590/3.7=1 HB3 GLN 19 - HG2 GLU 94 lone 4 100 - 4 - HB3 GLN 89 - HG2 GLU 94 lone 4 84 - 5 - 4.7/7612=1 HB3 GLN 27 - HG2 GLU 94 lone 4 100 - 4 - HB2 GLN 27 - HG2 GLU 94 lone 4 100 - 4 - HB3 GLU 101 - HG2 GLU 94 lone 4 71 - 5 - HB3 PRO 100 - HG2 GLU 94 lone 3 96 - 3 - HG3 PRO 100 - HG2 GLU 94 lone 2 94 - 2 - HG2 PRO 100 - HG2 GLU 94 lone 2 94 - 2 - HB3 GLU 63 - HG2 GLU 94 lone 2 63 - 3 - HB3 LEU 70 - HG2 GLU 94 lone 2 75 - 3 - HB2 LYS 31 - HG2 GLU 94 lone 1 100 - 1 - HB VAL 6 - HG2 GLU 94 lone 1 97 - 1 - Peak 2612 from cnoeabs.peaks (2.15, 2.15, 36.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 94 + HG2 GLU 94 OK 100 100 - 100 Reference assignment not found: HB3 GLU 94 - HG2 GLU 94 Peak 2613 from cnoeabs.peaks (2.15, 2.15, 36.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 94 + HG2 GLU 94 OK 100 100 - 100 Peak 2614 from cnoeabs.peaks (2.25, 2.15, 36.98 ppm; 2.40 A): 1 out of 14 assignments used, quality = 1.00: * HG3 GLU 94 + HG2 GLU 94 OK 100 100 - 100 - 1.8=100 HG3 GLU 54 - HG2 GLU 94 OK 27 99 - 27 - 1649=5, 1.8/1642=3...(9) HB3 GLN 72 - HG2 GLU 94 lone 7 85 - 8 - 1.8/2611=1 HB2 GLU 75 - HG2 GLU 94 lone 6 95 - 6 - 4.0/2615=1 HB3 GLU 75 - HG2 GLU 94 lone 5 94 - 6 - 4.0/2615=1 HG2 GLN 96 - HG2 GLU 94 lone 5 98 - 5 - HB3 GLN 49 - HG2 GLU 94 lone 3 100 - 3 - HG2 GLN 89 - HG2 GLU 94 lone 3 100 - 3 - HB2 GLN 19 - HG2 GLU 94 lone 3 99 - 3 - HG2 GLU 101 - HG2 GLU 94 lone 3 79 - 3 - HG3 GLU 101 - HG2 GLU 94 lone 3 77 - 3 - HG3 GLN 89 - HG2 GLU 94 lone 3 95 - 3 - HB2 GLN 86 - HG2 GLU 94 lone 2 98 - 2 - HG2 GLN 86 - HG2 GLU 94 lone 1 73 - 2 - Peak 2615 from cnoeabs.peaks (7.54, 2.15, 36.98 ppm; 4.36 A): 4 out of 8 assignments used, quality = 0.82: * H ALA 95 + HG2 GLU 94 OK 66 100 - 66 - 3.6/2610=25, 7185/4.9=13...(10) H GLU 75 + HG2 GLU 94 OK 23 100 - 24 - 2622/1.8=5, 7185/4.9=4...(8) H LEU 83 + HG2 GLU 94 OK 21 98 - 21 - 2622/1.8=4, 7185/4.9=4...(8) H GLN 49 + HG2 GLU 94 OK 12 71 - 16 - 3.0/1449=3, 2622/1.8=2...(6) H GLN 86 - HG2 GLU 94 poor 9 88 - 10 - 2622/1.8=2, 2594/3.7=2 HD21 ASN 78 - HG2 GLU 94 lone 5 82 - 6 - HD22 ASN 87 - HG2 GLU 94 lone 5 98 - 5 - 2622/1.8=1 HZ2 TRP 42 - HG2 GLU 94 lone 3 81 - 4 - Peak 2616 from cnoeabs.peaks (7.65, 2.25, 36.98 ppm; 3.62 A): 5 out of 27 assignments used, quality = 0.92: * H GLU 94 + HG3 GLU 94 OK 80 100 - 80 - 4.9=40, 2609/1.8=18...(11) H GLU 54 + HG3 GLU 94 OK 36 99 - 37 - 2609/1.8=9, 6686/3.0=5...(12) H VAL 69 + HG3 GLU 94 OK 15 63 - 25 - 3.0/2617=5, 2609/1.8=4...(11) H LYS 84 + HG3 GLU 94 OK 14 98 - 14 - 2609/1.8=3, 2588/3.7=2...(5) HE22 GLN 96 + HG3 GLU 94 OK 13 100 - 13 - 2609/1.8=2, 2588/3.7=2, 7227=1 H GLU 54 - HG2 GLU 101 poor 7 49 - 14 - 6687/3.0=2, 3.0/1619=2...(6) H GLU 54 - HG3 GLU 101 poor 7 48 - 14 - 6687/3.0=2, 3.0/1619=2...(6) HE21 GLN 19 - HG3 GLU 94 lone 6 96 - 6 - 2609/1.8=1 H GLU 94 - HG2 GLU 101 lone 4 51 - 8 - 7184=1 H GLU 94 - HG3 GLU 101 lone 4 49 - 8 - 7184=1 HE21 GLN 19 - HG2 GLU 101 lone 3 46 - 6 - HD21 ASN 20 - HG3 GLU 94 lone 3 98 - 3 - HE21 GLN 19 - HG3 GLU 101 lone 3 44 - 6 - HE22 GLN 96 - HG2 GLU 101 lone 3 50 - 5 - 11264/4.0=2 HE22 GLN 96 - HG3 GLU 101 lone 3 49 - 5 - 11264/4.0=2 HD21 ASN 108 - HG3 GLU 94 lone 2 100 - 2 - HE3 TRP 16 - HG3 GLU 94 lone 2 70 - 2 - H LYS 84 - HG2 GLU 101 lone 2 47 - 3 - H LYS 84 - HG3 GLU 101 lone 1 46 - 3 - H VAL 69 - HG2 GLU 101 lone 1 26 - 5 - 3.0/2174=1 H VAL 69 - HG3 GLU 101 lone 1 25 - 5 - 3.0/2174=1 HD21 ASN 20 - HG2 GLU 101 lone 1 47 - 2 - HD21 ASN 20 - HG3 GLU 101 lone 1 46 - 2 - HD21 ASN 108 - HG2 GLU 101 lone 1 50 - 1 - HD21 ASN 108 - HG3 GLU 101 lone 1 49 - 1 - HE3 TRP 16 - HG2 GLU 101 lone 0 29 - 1 - HE3 TRP 16 - HG3 GLU 101 lone 0 28 - 1 - Peak 2617 from cnoeabs.peaks (3.87, 2.25, 36.98 ppm; 3.18 A): 2 out of 27 assignments used, quality = 0.90: * HA GLU 94 + HG3 GLU 94 OK 87 100 - 87 - 3.7=64, 2610/1.8=24...(19) HA VAL 69 + HG3 GLU 94 OK 28 99 - 29 - 2610/1.8=7, 2174=4...(10) HA GLN 81 - HG2 GLU 101 poor 6 47 - 12 - 10655/3.0=2, ~10192=2...(4) HA GLN 81 - HG3 GLU 101 poor 5 46 - 12 - 10655/3.0=2, ~10192=2...(4) HA GLN 81 - HG3 GLU 94 lone 5 98 - 5 - 2610/1.8=1 HA GLU 94 - HG2 GLU 101 lone 4 51 - 9 - 2593=1 HA GLU 94 - HG3 GLU 101 lone 4 49 - 9 - 2593=1 HA VAL 69 - HG2 GLU 101 lone 4 48 - 8 - 2174=1, 2174/1.8=1 HB2 SER 107 - HG3 GLU 94 lone 4 95 - 4 - HA VAL 69 - HG3 GLU 101 lone 4 47 - 8 - 2174=1, 2174/1.8=1 HB3 SER 107 - HG3 GLU 94 lone 3 85 - 4 - HD3 PRO 43 - HG3 GLU 94 lone 2 98 - 2 - HA ILE 61 - HG3 GLU 94 lone 2 85 - 2 - HB3 SER 4 - HG3 GLU 94 lone 1 99 - 1 - HA3 GLY 32 - HG3 GLU 94 lone 1 59 - 2 - HD3 PRO 43 - HG2 GLU 101 lone 1 47 - 1 - HD3 PRO 43 - HG3 GLU 101 lone 1 46 - 1 - HB3 SER 4 - HG2 GLU 101 lone 0 49 - 1 - HA ILE 61 - HG2 GLU 101 lone 0 38 - 1 - HB3 SER 4 - HG3 GLU 101 lone 0 48 - 1 - HA ILE 61 - HG3 GLU 101 lone 0 36 - 1 - HB2 SER 107 - HG2 GLU 101 lone 0 44 - 1 - HB2 SER 107 - HG3 GLU 101 lone 0 43 - 1 - HB3 SER 107 - HG2 GLU 101 lone 0 38 - 1 - HB3 SER 107 - HG3 GLU 101 lone 0 36 - 1 - HA3 GLY 32 - HG2 GLU 101 lone 0 24 - 1 - HA3 GLY 32 - HG3 GLU 101 lone 0 23 - 1 - Peak 2618 from cnoeabs.peaks (1.98, 2.25, 36.98 ppm; 2.89 A): 2 out of 54 assignments used, quality = 0.97: * HB2 GLU 94 + HG3 GLU 94 OK 94 100 - 94 - 3.0=89, 2611/1.8=11...(12) HB ILE 90 + HG3 GLU 94 OK 49 100 - 49 - 3.2/10118=7, ~10115=6...(16) HG13 ILE 90 - HG3 GLU 94 OK 44 84 - 53 - ~10115=9, 2.1/10118=9...(22) HB3 GLU 101 - HG2 GLU 101 OK 28 30 - 94 - 3.0=89, 3.0/2840=6...(16) HB3 GLU 101 - HG3 GLU 101 OK 27 29 - 94 - 3.0=89, 3.0/2840=6...(16) HB2 GLU 54 - HG3 GLU 94 OK 26 88 - 30 - 2611/1.8=4, 1.8/2620=3...(12) HB VAL 69 - HG3 GLU 94 OK 20 99 - 20 - 3.0/2617=3, 2611/1.8=2...(6) HB2 GLN 72 - HG3 GLU 94 OK 13 98 - 13 - 2611/1.8=1, 2590/3.7=1 HB3 PRO 100 - HG2 GLU 101 poor 9 46 - 21 - 3.9/7266=4, 2813/3.0=3...(8) HB3 PRO 100 - HG3 GLU 101 poor 9 44 - 21 - 3.9/7266=4, 2813/3.0=3...(8) HG3 PRO 100 - HG2 GLU 101 poor 8 44 - 18 - 2827/4.9=2, 2821/3.0=2...(6) HG2 PRO 100 - HG2 GLU 101 poor 8 44 - 18 - 2827/4.9=2, 2821/3.0=2...(6) HG3 PRO 100 - HG3 GLU 101 poor 7 42 - 18 - 2827/4.9=2, 2821/3.0=2...(6) HG2 PRO 100 - HG3 GLU 101 poor 7 42 - 18 - 2827/4.9=2, 2821/3.0=2...(6) HB2 GLN 72 - HG2 GLU 101 poor 6 47 - 14 - 3.0/2281=1, 4.0/6998=1 HB2 GLN 72 - HG3 GLU 101 poor 6 46 - 14 - 3.0/2281=1, 4.0/6998=1 HB2 GLU 54 - HG2 GLU 101 poor 6 39 - 16 - 3.0/1619=1, 2851/4.0=1 HB2 GLU 54 - HG3 GLU 101 poor 6 38 - 16 - 3.0/1619=1, 2851/4.0=1 HB3 GLN 19 - HG3 GLU 94 lone 5 100 - 5 - HB3 GLN 89 - HG3 GLU 94 lone 4 84 - 4 - HB ILE 90 - HG2 GLU 101 lone 4 50 - 7 - HB ILE 90 - HG3 GLU 101 lone 3 48 - 7 - HB2 GLU 94 - HG2 GLU 101 lone 3 51 - 7 - HB3 GLN 19 - HG2 GLU 101 lone 3 51 - 7 - HG13 ILE 90 - HG2 GLU 101 lone 3 37 - 9 - 2.1/10118=1 HB2 GLU 94 - HG3 GLU 101 lone 3 49 - 7 - HB3 GLN 19 - HG3 GLU 101 lone 3 49 - 7 - HB3 GLN 27 - HG3 GLU 94 lone 3 100 - 3 - HB2 GLN 27 - HG3 GLU 94 lone 3 100 - 3 - HG13 ILE 90 - HG3 GLU 101 lone 3 36 - 9 - 2.1/10118=1 HB3 PRO 100 - HG3 GLU 94 lone 3 96 - 3 - HB3 GLU 101 - HG3 GLU 94 lone 3 71 - 4 - HG2 PRO 100 - HG3 GLU 94 lone 2 94 - 2 - HG3 PRO 100 - HG3 GLU 94 lone 2 94 - 2 - HB VAL 69 - HG2 GLU 101 lone 2 49 - 4 - HB VAL 69 - HG3 GLU 101 lone 2 48 - 4 - HB3 GLU 63 - HG3 GLU 94 lone 2 63 - 3 - HB3 LEU 70 - HG3 GLU 94 lone 2 75 - 2 - HB2 LYS 31 - HG3 GLU 94 lone 1 100 - 1 - HB VAL 6 - HG3 GLU 94 lone 1 97 - 1 - HB3 GLU 63 - HG2 GLU 101 lone 1 26 - 4 - HB3 GLU 63 - HG3 GLU 101 lone 1 25 - 4 - HB3 GLN 27 - HG2 GLU 101 lone 1 51 - 1 - HB2 GLN 27 - HG2 GLU 101 lone 1 50 - 1 - HB3 GLN 27 - HG3 GLU 101 lone 1 49 - 1 - HB2 GLN 27 - HG3 GLU 101 lone 1 49 - 1 - HB3 GLN 89 - HG2 GLU 101 lone 1 37 - 2 - HB3 GLN 89 - HG3 GLU 101 lone 1 36 - 2 - HB2 LYS 31 - HG2 GLU 101 lone 0 51 - 1 - HB2 LYS 31 - HG3 GLU 101 lone 0 49 - 1 - HB3 LEU 70 - HG2 GLU 101 lone 0 32 - 1 - HB VAL 6 - HG2 GLU 101 lone 0 46 - 1 - HB3 LEU 70 - HG3 GLU 101 lone 0 31 - 1 - HB VAL 6 - HG3 GLU 101 lone 0 45 - 1 - Peak 2619 from cnoeabs.peaks (2.15, 2.25, 36.98 ppm; 2.40 A): 2 out of 30 assignments used, quality = 1.00: HG2 GLU 94 + HG3 GLU 94 OK 100 100 - 100 - 1.8=100 * HB3 GLU 94 + HG3 GLU 94 OK 68 100 - 68 - 3.0=51, 3.0/2617=7...(12) HG12 ILE 90 - HG3 GLU 94 OK 37 96 - 38 - ~10115=6, 2.1/10118=6...(12) HB3 GLU 54 - HG3 GLU 94 OK 21 100 - 21 - 1637=2, 3.0/1619=2...(8) HB3 GLU 54 - HG2 GLU 101 poor 5 50 - 11 - HB3 GLU 54 - HG3 GLU 101 poor 5 48 - 11 - HG12 ILE 90 - HG2 GLU 101 lone 3 46 - 6 - HG12 ILE 90 - HG3 GLU 101 lone 3 44 - 6 - HB3 GLU 94 - HG2 GLU 101 lone 2 51 - 4 - HB3 GLU 94 - HG3 GLU 101 lone 2 49 - 4 - HG2 GLU 94 - HG2 GLU 101 lone 2 50 - 4 - HG2 GLU 94 - HG3 GLU 101 lone 2 49 - 4 - HG3 GLU 63 - HG3 GLU 94 lone 1 90 - 1 - HG2 GLU 63 - HG3 GLU 94 lone 1 88 - 1 - HB VAL 102 - HG2 GLU 101 lone 1 24 - 5 - 4.0/7274=1 HB VAL 102 - HG3 GLU 101 lone 1 23 - 5 - 4.0/7274=1 HG3 GLN 27 - HG3 GLU 94 lone 1 70 - 1 - HG2 GLU 110 - HG3 GLU 94 lone 1 96 - 1 - HG3 GLU 63 - HG2 GLU 101 lone 1 40 - 2 - HG2 GLU 63 - HG2 GLU 101 lone 1 39 - 2 - HG3 GLU 63 - HG3 GLU 101 lone 1 39 - 2 - HG2 GLU 63 - HG3 GLU 101 lone 1 38 - 2 - HB VAL 102 - HG3 GLU 94 lone 1 59 - 1 - HB2 PRO 35 - HG3 GLU 94 lone 0 71 - 0 - HG2 GLU 110 - HG2 GLU 101 lone 0 46 - 0 - HG3 GLN 27 - HG2 GLU 101 lone 0 29 - 0 - HG2 GLU 110 - HG3 GLU 101 lone 0 44 - 0 - HG3 GLN 27 - HG3 GLU 101 lone 0 28 - 0 - HB2 PRO 35 - HG2 GLU 101 lone 0 30 - 0 - HB2 PRO 35 - HG3 GLU 101 lone 0 29 - 0 - Peak 2620 from cnoeabs.peaks (2.15, 2.25, 36.98 ppm; 2.40 A): 2 out of 27 assignments used, quality = 1.00: * HG2 GLU 94 + HG3 GLU 94 OK 100 100 - 100 - 1.8=100 HB3 GLU 94 + HG3 GLU 94 OK 68 100 - 68 - 3.0=51, 3.0/2617=7...(12) HG12 ILE 90 - HG3 GLU 94 OK 38 99 - 38 - ~10115=6, 2.1/10118=6...(12) HB3 GLU 54 - HG3 GLU 94 OK 21 100 - 21 - 1637=2, 3.0/1619=2...(8) HB3 GLU 54 - HG2 GLU 101 poor 6 51 - 11 - HB3 GLU 54 - HG3 GLU 101 poor 5 49 - 11 - HG12 ILE 90 - HG2 GLU 101 lone 3 48 - 6 - HG12 ILE 90 - HG3 GLU 101 lone 3 47 - 6 - HB3 GLU 94 - HG2 GLU 101 lone 2 50 - 4 - HB3 GLU 94 - HG3 GLU 101 lone 2 49 - 4 - HG2 GLU 94 - HG2 GLU 101 lone 2 51 - 4 - HG2 GLU 94 - HG3 GLU 101 lone 2 49 - 4 - HG3 GLU 63 - HG3 GLU 94 lone 1 84 - 1 - HG2 GLU 63 - HG3 GLU 94 lone 1 82 - 1 - HG2 GLU 110 - HG3 GLU 94 lone 1 93 - 1 - HG3 GLN 27 - HG3 GLU 94 lone 1 61 - 1 - HG3 GLU 63 - HG2 GLU 101 lone 1 37 - 2 - HG2 GLU 63 - HG2 GLU 101 lone 1 36 - 2 - HG3 GLU 63 - HG3 GLU 101 lone 1 36 - 2 - HG2 GLU 63 - HG3 GLU 101 lone 1 35 - 2 - HB2 PRO 35 - HG3 GLU 94 lone 0 63 - 0 - HG2 GLU 110 - HG2 GLU 101 lone 0 43 - 0 - HG2 GLU 110 - HG3 GLU 101 lone 0 42 - 0 - HG3 GLN 27 - HG2 GLU 101 lone 0 25 - 0 - HG3 GLN 27 - HG3 GLU 101 lone 0 24 - 0 - HB2 PRO 35 - HG2 GLU 101 lone 0 26 - 0 - HB2 PRO 35 - HG3 GLU 101 lone 0 25 - 0 - Peak 2621 from cnoeabs.peaks (2.25, 2.25, 36.98 ppm; diagonal): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 94 + HG3 GLU 94 OK 100 100 - 100 HG2 GLU 101 - HG2 GLU 101 OK 34 34 - 100 HG3 GLU 101 - HG3 GLU 101 OK 32 32 - 100 Peak 2622 from cnoeabs.peaks (7.54, 2.25, 36.98 ppm; 4.78 A): 5 out of 24 assignments used, quality = 0.87: * H ALA 95 + HG3 GLU 94 OK 65 100 - 66 - 3.6/2617=22, 2615/1.8=20...(10) H GLU 75 + HG3 GLU 94 OK 29 100 - 29 - 2615/1.8=7, 7185/4.9=5...(8) H LEU 83 + HG3 GLU 94 OK 27 98 - 28 - 2615/1.8=6, 7185/4.9=5...(11) H GLN 49 + HG3 GLU 94 OK 15 71 - 20 - 2615/1.8=4, ~1449=2...(8) H GLN 86 + HG3 GLU 94 OK 12 88 - 14 - 2615/1.8=3, 2594/3.7=2 H GLU 75 - HG2 GLU 101 poor 9 50 - 18 - 4.9/10950=2, 7063/3.0=2...(9) H GLU 75 - HG3 GLU 101 poor 9 49 - 18 - 4.9/10950=2, 7063/3.0=2...(9) HD22 ASN 87 - HG3 GLU 94 lone 6 98 - 6 - 2615/1.8=1 HD21 ASN 78 - HG3 GLU 94 lone 6 82 - 7 - 2615/1.8=2 HZ2 TRP 42 - HG3 GLU 94 lone 4 81 - 5 - H LEU 83 - HG2 GLU 101 lone 3 47 - 7 - 7063/3.0=1 H ALA 95 - HG2 GLU 101 lone 3 51 - 6 - 3.6/2593=1 H LEU 83 - HG3 GLU 101 lone 3 46 - 7 - 7063/3.0=1 H ALA 95 - HG3 GLU 101 lone 3 49 - 6 - 3.6/2593=1 H GLN 49 - HG2 GLU 101 lone 2 30 - 7 - H GLN 49 - HG3 GLU 101 lone 2 29 - 7 - H GLN 86 - HG2 GLU 101 lone 2 39 - 4 - H GLN 86 - HG3 GLU 101 lone 2 38 - 4 - HD22 ASN 87 - HG2 GLU 101 lone 1 47 - 2 - HD21 ASN 78 - HG2 GLU 101 lone 1 36 - 3 - HD22 ASN 87 - HG3 GLU 101 lone 1 46 - 2 - HD21 ASN 78 - HG3 GLU 101 lone 1 35 - 3 - HZ2 TRP 42 - HG2 GLU 101 lone 1 35 - 2 - HZ2 TRP 42 - HG3 GLU 101 lone 1 34 - 2 - Peak 2623 from cnoeabs.peaks (7.54, 3.47, 55.19 ppm; 4.10 A): 1 out of 8 assignments used, quality = 1.00: * H ALA 95 + HA ALA 95 OK 100 100 - 100 - 2.9=100 H GLU 75 - HA ALA 95 OK 13 100 - 13 - 7203/3.6=4, 2627/2.1=3 H LEU 83 - HA ALA 95 OK 13 98 - 13 - 7203/3.6=4, 2627/2.1=3...(5) H GLN 49 - HA ALA 95 OK 13 71 - 17 - 8608=2, 3.9/1365=2...(10) HZ2 TRP 42 - HA ALA 95 poor 10 81 - 12 - 2.5/8521=3, 2627/2.1=2...(4) H GLN 86 - HA ALA 95 lone 7 88 - 8 - 7203/3.6=3, 2627/2.1=2 HD22 ASN 87 - HA ALA 95 lone 4 98 - 4 - 2627/2.1=1 HD21 ASN 78 - HA ALA 95 lone 3 82 - 4 - Peak 2624 from cnoeabs.peaks (3.47, 3.47, 55.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 2625 from cnoeabs.peaks (-0.02, 3.47, 55.19 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 - 100 - 2.1=100 HB VAL 21 - HA ALA 95 OK 38 100 - 38 - 2.1/8522=9, 7197/2.9=7...(9) Peak 2626 from cnoeabs.peaks (7.97, 3.47, 55.19 ppm; 4.75 A): 1 out of 5 assignments used, quality = 1.00: * H GLN 96 + HA ALA 95 OK 100 100 - 100 - 3.6=100 H VAL 76 - HA ALA 95 OK 15 84 - 18 - 7198/2.9=7, 2630/2.1=4...(5) HD22 ASN 85 - HA ALA 95 lone 7 100 - 7 - 7198/2.9=3, 2630/2.1=3 HD22 ASN 68 - HA ALA 95 lone 6 85 - 7 - 2630/2.1=1, 7198/2.9=1 H GLY 32 - HA ALA 95 lone 3 70 - 4 - 7198/2.9=1 Peak 2627 from cnoeabs.peaks (7.54, -0.02, 15.59 ppm; 3.94 A): 1 out of 8 assignments used, quality = 1.00: * H ALA 95 + QB ALA 95 OK 100 100 - 100 - 2.9=100 H GLU 75 - QB ALA 95 OK 12 100 - 12 - 7203/3.7=4, 2623/2.1=3...(4) H LEU 83 - QB ALA 95 OK 11 98 - 11 - 7203/3.7=3, 2623/2.1=3...(5) HZ2 TRP 42 - QB ALA 95 poor 9 81 - 12 - 2.5/10130=3, 2623/2.1=2...(4) H GLN 86 - QB ALA 95 lone 7 88 - 8 - 7203/3.7=3, 10021/4.8=2 H GLN 49 - QB ALA 95 lone 7 71 - 9 - 2623/2.1=3, 3.0/2628=2...(4) HD22 ASN 87 - QB ALA 95 lone 4 98 - 4 - 1.7/10131=1 HD21 ASN 78 - QB ALA 95 lone 2 82 - 3 - Peak 2628 from cnoeabs.peaks (3.47, -0.02, 15.59 ppm; 3.51 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 - 100 - 2.1=100 HA LEU 51 - QB ALA 95 OK 17 100 - 17 - 7196/2.9=3, ~10133=2...(9) HB3 TRP 80 - QB ALA 95 OK 16 100 - 16 - 5.3/10519=2, 7196/2.9=2...(7) HA GLN 49 - QB ALA 95 OK 10 93 - 11 - 7196/2.9=2, 7204/3.7=1...(4) HA ARG 66 - QB ALA 95 lone 8 95 - 9 - 7204/3.7=2, 7196/2.9=1, ~2044=1 HB2 SER 38 - QB ALA 95 lone 4 97 - 4 - Peak 2629 from cnoeabs.peaks (-0.02, -0.02, 15.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 2630 from cnoeabs.peaks (7.97, -0.02, 15.59 ppm; 4.51 A): 1 out of 5 assignments used, quality = 1.00: * H GLN 96 + QB ALA 95 OK 100 100 - 100 - 3.7=100 H VAL 76 - QB ALA 95 OK 15 84 - 18 - 7198/2.9=6, 2626/2.1=4...(5) HD22 ASN 85 - QB ALA 95 lone 9 100 - 9 - 2631/4.8=3, 7198/2.9=3 HD22 ASN 68 - QB ALA 95 lone 5 85 - 6 - 2626/2.1=2, 7198/2.9=1 H GLY 32 - QB ALA 95 lone 3 70 - 4 - 7198/2.9=1 Peak 2631 from cnoeabs.peaks (7.97, 3.70, 57.28 ppm; 4.88 A): 1 out of 10 assignments used, quality = 1.00: * H GLN 96 + HA GLN 96 OK 100 100 - 100 - 3.0=100 HD22 ASN 85 - HA GLN 96 OK 31 100 - 31 - 2641/3.0=6, 2651/3.0=6...(8) H VAL 76 - HA GLN 96 OK 30 84 - 36 - 2651/3.0=6, 2641/3.0=6...(14) H GLN 96 - HA LEU 55 OK 29 89 - 33 - 7206=4, 7207/4.3=4...(14) HD22 ASN 68 - HA GLN 96 lone 8 85 - 9 - 2641/3.0=1, 2651/3.0=1 H VAL 76 - HA LEU 55 poor 7 68 - 11 - 7080/3.9=2, ~7106=2, 3.9/1696=1 H GLY 32 - HA GLN 96 lone 5 70 - 6 - 7231/3.6=1 HD22 ASN 68 - HA LEU 55 lone 3 70 - 5 - HD22 ASN 85 - HA LEU 55 lone 3 88 - 3 - H GLY 32 - HA LEU 55 lone 2 55 - 3 - Peak 2632 from cnoeabs.peaks (3.70, 3.70, 57.28 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 96 + HA GLN 96 OK 100 100 - 100 HA LEU 55 + HA LEU 55 OK 84 84 - 100 Peak 2633 from cnoeabs.peaks (1.72, 3.70, 57.28 ppm; 3.99 A): 4 out of 16 assignments used, quality = 1.00: * HB2 GLN 96 + HA GLN 96 OK 100 100 - 100 - 3.0=100 HG LEU 55 + HA LEU 55 OK 71 77 - 93 - 4.3=82, 2.1/1696=18...(16) HB3 ARG 66 + HA LEU 55 OK 59 86 - 69 - 9708/3.9=10, 2042=8...(33) HB3 PRO 35 + HA GLN 96 OK 49 71 - 69 - 2.3/1014=8, 2.3/1006=8...(29) HB3 ARG 66 - HA GLN 96 OK 38 99 - 38 - 2042=6, 7207/3.0=4...(20) HG12 ILE 23 - HA LEU 55 OK 34 88 - 38 - 1685/3.9=3, 1684/3.9=3...(18) HB3 LEU 36 - HA LEU 55 OK 32 73 - 45 - 3.1/9162=7, 3.1/9163=5...(19) HG LEU 55 - HA GLN 96 OK 31 92 - 34 - 2.1/1696=6, 3.0/1672=4...(11) HB2 GLN 96 - HA LEU 55 OK 26 89 - 29 - 2642=3, 1.8/2652=3...(16) HB3 LYS 88 - HA GLN 96 OK 25 70 - 35 - 1.8/10061=5, 10063=3...(18) HB VAL 25 - HA LEU 55 OK 18 81 - 22 - 8150/3.9=5, 8943/3.9=3...(8) HB3 PRO 35 - HA LEU 55 OK 16 57 - 28 - 998=3, 2.3/1014=3...(15) HB3 LEU 36 - HA GLN 96 OK 13 88 - 15 - 3.1/9162=2, 3.1/9163=2...(5) HG12 ILE 23 - HA GLN 96 OK 11 100 - 11 - 2653/3.0=1 HB VAL 25 - HA GLN 96 lone 9 96 - 9 - 7233/3.6=1 HB3 LYS 88 - HA LEU 55 poor 9 55 - 15 - 8150/3.9=2, 1.8/10061=2, 10063=1 Peak 2634 from cnoeabs.peaks (1.87, 3.70, 57.28 ppm; 5.30 A): 3 out of 22 assignments used, quality = 1.00: * HB3 GLN 96 + HA GLN 96 OK 100 100 - 100 - 3.0=100 HG3 PRO 35 + HA GLN 96 OK 68 81 - 85 - 2.3/998=10, 2.3/990=9...(29) HB2 GLN 89 + HA GLN 96 OK 60 97 - 62 - 2644/3.0=7, 4.5/2639=7...(26) HB3 GLN 96 - HA LEU 55 OK 39 89 - 44 - 1.8/2642=5, 2652=5...(18) HB VAL 76 - HA GLN 96 OK 35 82 - 42 - 2400/3.0=6, 4.0/2631=5...(16) HG3 GLU 56 - HA LEU 55 OK 32 73 - 45 - 1733/3.6=19, 9520/3.9=11...(7) HB3 LEU 12 - HA GLN 96 OK 26 99 - 26 - ~8786=3, 2644/3.0=3...(12) HG3 PRO 35 - HA LEU 55 OK 24 65 - 37 - ~1672=4, ~1663=4...(14) HB2 GLU 56 - HA LEU 55 OK 21 48 - 44 - 6726/3.6=14, 4.3/6732=13...(7) HB VAL 103 - HA GLN 96 OK 17 100 - 17 - 10956/5.4=4, ~2897=3...(7) HG3 GLU 56 - HA GLN 96 OK 17 88 - 19 - 4.0/9527=4, 5.2/6716=4 HB2 GLU 110 - HA GLN 96 OK 16 94 - 17 - 2644/3.0=2, 1.8/10025=2...(4) HB2 GLU 56 - HA GLN 96 OK 14 61 - 23 - 3.0/9527=5, 4.0/6716=4 HB VAL 76 - HA LEU 55 OK 14 67 - 20 - 2403/3.9=2, ~7106=2...(9) HB3 ARG 44 - HA GLN 96 OK 13 98 - 13 - 7234/3.6=1, 2644/3.0=1, ~1263=1 HB VAL 103 - HA LEU 55 OK 12 88 - 13 - 8531/3.6=5, 10714/3.0=2 HB2 LEU 17 - HA GLN 96 lone 10 97 - 10 - HB3 LEU 12 - HA LEU 55 poor 9 86 - 10 - 10841/3.0=1, ~10842=1 HB2 GLU 110 - HA LEU 55 poor 8 79 - 11 - 6726/3.6=3, ~6695=2, 1.8/10025=1 HB3 ARG 44 - HA LEU 55 lone 7 84 - 8 - HB2 LEU 17 - HA LEU 55 lone 7 83 - 8 - ~11190=1, 6724/3.6=1 HB2 GLN 89 - HA LEU 55 lone 4 83 - 5 - Peak 2635 from cnoeabs.peaks (2.27, 3.70, 57.28 ppm; 4.86 A): 3 out of 32 assignments used, quality = 1.00: * HG2 GLN 96 + HA GLN 96 OK 100 100 - 100 - 4.2=100 HG2 GLN 89 + HA GLN 96 OK 64 93 - 69 - 3.5/2639=7, 2655/3.0=6...(32) HG3 GLN 89 + HA GLN 96 OK 48 79 - 61 - 3.5/2639=7, ~11186=5...(26) HB2 GLN 86 - HA GLN 96 OK 42 100 - 42 - 4.6/10030=5, 4.0/10021=5...(19) HG3 GLU 54 - HA LEU 55 OK 40 88 - 46 - 1652/3.0=14, ~6699=8...(9) HG2 GLN 86 - HA GLN 96 OK 38 92 - 42 - 3.5/10030=7, 5.0/10021=4...(17) HB2 GLU 75 - HA GLN 96 OK 35 100 - 35 - 4.6/2631=3, 7209/3.0=3...(19) HB3 GLU 75 - HA GLN 96 OK 35 100 - 35 - 4.6/2631=3, 7209/3.0=3...(19) HG2 GLN 96 - HA LEU 55 OK 23 89 - 26 - 3.0/2642=4, 3.0/2652=3...(11) HG3 GLU 54 - HA GLN 96 OK 21 100 - 21 - 5.2/10960=3, 7209/3.0=3...(7) HB2 GLU 75 - HA LEU 55 OK 17 88 - 20 - ~2357=3, ~7104=3...(7) HB3 GLU 75 - HA LEU 55 OK 17 88 - 20 - ~2357=3, ~7104=3...(7) HG3 GLU 94 - HA GLN 96 OK 16 98 - 16 - 7235/3.6=3, 4.9/10960=3...(6) HB3 GLN 49 - HA GLN 96 OK 13 96 - 14 - 7209/3.0=1, ~7204=1, 4.3/6589=1 HB2 GLN 19 - HA GLN 96 OK 12 100 - 12 - 4.6/11258=2, 2655/3.0=1 HG3 GLU 94 - HA LEU 55 OK 10 84 - 13 - ~6699=3, ~1638=2...(4) HB3 GLN 72 - HA GLN 96 lone 10 98 - 10 - 7209/3.0=1, 2645/3.0=1 HB3 GLN 49 - HA LEU 55 lone 7 82 - 9 - 4.3/6589=2, ~6692=2 HB2 GLN 86 - HA LEU 55 lone 7 89 - 8 - 4.0/10021=1, 4.6/10030=1 HG2 GLN 72 - HA GLN 96 lone 7 79 - 8 - HG2 GLN 49 - HA GLN 96 lone 6 71 - 9 - HG2 GLN 86 - HA LEU 55 lone 6 77 - 8 - 3.5/10030=1, 3.5/10138=1 HG2 GLU 101 - HA GLN 96 lone 5 95 - 6 - HB3 GLN 72 - HA LEU 55 lone 5 84 - 7 - ~9887=1 HG3 GLU 101 - HA GLN 96 lone 5 94 - 6 - HG2 GLN 89 - HA LEU 55 lone 4 78 - 5 - HG2 GLU 101 - HA LEU 55 lone 4 80 - 5 - ~10193=1 HG3 GLU 101 - HA LEU 55 lone 4 79 - 5 - ~10193=1 HG3 GLN 89 - HA LEU 55 lone 3 64 - 5 - HB2 GLN 19 - HA LEU 55 lone 3 88 - 3 - HG2 GLN 72 - HA LEU 55 lone 3 64 - 4 - HG2 GLN 49 - HA LEU 55 lone 2 57 - 3 - Peak 2639 from cnoeabs.peaks (7.43, 3.70, 57.28 ppm; 5.47 A): 2 out of 10 assignments used, quality = 1.00: * H GLY 97 + HA GLN 96 OK 100 100 - 100 - 3.6=100 HE22 GLN 89 + HA GLN 96 OK 63 100 - 64 - 7213/3.0=11...(23) H GLY 97 - HA LEU 55 OK 18 89 - 21 - 4.6/2631=4, 4.1/2642=4...(7) HZ2 TRP 60 - HA LEU 55 OK 16 52 - 31 - 5.0/10696=4, 9608/8380=3...(13) HZ3 TRP 16 - HA GLN 96 OK 14 96 - 15 - 7213/3.0=3, 6.6/10696=2...(5) H VAL 25 - HA GLN 96 lone 9 88 - 10 - 7213/3.0=1, 6306/3.0=1...(4) HZ2 TRP 60 - HA GLN 96 poor 9 65 - 13 - 5.0/10696=3, 2.5/11258=1 H VAL 25 - HA LEU 55 poor 8 73 - 11 - 3.8/10063=2, 8266/9184=2...(4) HE22 GLN 89 - HA LEU 55 lone 5 88 - 5 - HZ3 TRP 16 - HA LEU 55 lone 3 81 - 3 - Peak 2640 from cnoeabs.peaks (4.01, 1.72, 28.40 ppm; 5.09 A): 3 out of 4 assignments used, quality = 0.90: * HA ALA 93 + HB2 GLN 96 OK 76 100 - 76 - 2650/1.8=22, 7200/4.0=20...(10) HA GLU 54 + HB2 GLN 96 OK 35 81 - 44 - 2650/1.8=9, 7200/4.0=7...(13) HA ALA 64 + HB2 GLN 96 OK 34 92 - 37 - 2650/1.8=9, 3.0/9689=6...(10) HA2 GLY 106 - HB2 GLN 96 lone 6 100 - 6 - 2650/1.8=2, 7200/4.0=1 Peak 2641 from cnoeabs.peaks (7.97, 1.72, 28.40 ppm; 4.47 A): 1 out of 5 assignments used, quality = 1.00: * H GLN 96 + HB2 GLN 96 OK 100 100 - 100 - 4.0=100 HD22 ASN 85 - HB2 GLN 96 OK 27 100 - 27 - 2651/1.8=6, 2669/3.0=5...(8) H VAL 76 - HB2 GLN 96 OK 25 84 - 30 - 2651/1.8=6, 2669/3.0=4...(11) HD22 ASN 68 - HB2 GLN 96 lone 6 85 - 7 - 2651/1.8=1, 2669/3.0=1 H GLY 32 - HB2 GLN 96 lone 3 70 - 5 - Peak 2642 from cnoeabs.peaks (3.70, 1.72, 28.40 ppm; 5.21 A): 2 out of 9 assignments used, quality = 1.00: * HA GLN 96 + HB2 GLN 96 OK 100 100 - 100 - 3.0=100 HD2 PRO 35 + HB2 GLN 96 OK 86 100 - 86 - 2652/1.8=10, 2.3/2644=9...(35) HA LEU 55 - HB2 GLN 96 OK 43 98 - 44 - 2652/1.8=4, 2631/4.0=4...(19) HA2 GLY 97 - HB2 GLN 96 OK 34 77 - 44 - ~7232=10, ~2677=8...(12) HA GLU 63 - HB2 GLN 96 OK 31 90 - 34 - 3.6/9689=6, 1964=5...(12) HA LEU 83 - HB2 GLN 96 OK 29 99 - 30 - 10957/4.6=4, 10532/3.0=4...(11) HA GLN 50 - HB2 GLN 96 OK 14 100 - 14 - 2652/1.8=1, 10957/4.6=1 HB3 PHE 79 - HB2 GLN 96 poor 9 79 - 11 - 7239/4.1=2, ~5669=1, ~5669=1 HB3 SER 38 - HB2 GLN 96 lone 7 100 - 7 - Peak 2643 from cnoeabs.peaks (1.72, 1.72, 28.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 96 + HB2 GLN 96 OK 100 100 - 100 Peak 2644 from cnoeabs.peaks (1.87, 1.72, 28.40 ppm; 3.78 A): 2 out of 11 assignments used, quality = 1.00: * HB3 GLN 96 + HB2 GLN 96 OK 100 100 - 100 - 1.8=100 HG3 PRO 35 + HB2 GLN 96 OK 55 81 - 68 - 2.3/2646=5, 1.8/1003=5...(35) HB2 GLN 89 - HB2 GLN 96 OK 43 97 - 45 - 4.5/11186=4, ~3510=4...(24) HB VAL 76 - HB2 GLN 96 OK 21 82 - 25 - 4.0/2641=3, 2400/4.0=3...(13) HB3 LEU 12 - HB2 GLN 96 OK 18 99 - 18 - 3.1/8777=2, ~204=1...(6) HB VAL 103 - HB2 GLN 96 OK 11 100 - 11 - 10956/4.6=2, ~2897=2, 2672/3.0=2 HB2 GLU 110 - HB2 GLN 96 OK 11 94 - 11 - HB3 ARG 44 - HB2 GLN 96 lone 9 98 - 9 - ~10897=2 HG3 GLU 56 - HB2 GLN 96 lone 7 88 - 7 - 5.2/6719=1 HB2 GLU 56 - HB2 GLN 96 lone 6 61 - 10 - 4.0/6719=2, ~9527=1 HB2 LEU 17 - HB2 GLN 96 lone 6 97 - 6 - Peak 2645 from cnoeabs.peaks (2.27, 1.72, 28.40 ppm; 4.54 A): 3 out of 16 assignments used, quality = 1.00: * HG2 GLN 96 + HB2 GLN 96 OK 100 100 - 100 - 3.0=100 HG2 GLN 89 + HB2 GLN 96 OK 67 93 - 72 - 3.5/11186=7, 2655/1.8=7...(46) HG3 GLN 89 + HB2 GLN 96 OK 54 79 - 69 - 3.5/11186=7, 3.0/2644=6...(44) HB2 GLN 86 - HB2 GLN 96 OK 31 100 - 31 - 2655/1.8=3, 10023/3.0=2...(17) HG2 GLN 86 - HB2 GLN 96 OK 27 92 - 29 - ~10026=3, 2655/1.8=2...(15) HG3 GLU 54 - HB2 GLN 96 OK 25 100 - 25 - 3.9/2640=5, 5.2/9469=3...(6) HB2 GLU 75 - HB2 GLN 96 OK 24 100 - 24 - 4.6/2641=4, 2655/1.8=2...(11) HB3 GLU 75 - HB2 GLN 96 OK 24 100 - 24 - 4.6/2641=4, 2655/1.8=2...(11) HG3 GLU 94 - HB2 GLN 96 OK 16 98 - 16 - 7235/4.1=3, 7209/4.0=2...(5) HB3 GLN 72 - HB2 GLN 96 OK 12 98 - 12 - 2655/1.8=1 HB2 GLN 19 - HB2 GLN 96 OK 11 100 - 11 - 2655/1.8=1, 7227/4.6=1 HB3 GLN 49 - HB2 GLN 96 OK 10 96 - 10 - 7209/4.0=1 HG2 GLN 72 - HB2 GLN 96 lone 7 79 - 8 - HG2 GLN 49 - HB2 GLN 96 lone 6 71 - 9 - HG2 GLU 101 - HB2 GLN 96 lone 5 95 - 5 - HG3 GLU 101 - HB2 GLN 96 lone 5 94 - 5 - Peak 2646 from cnoeabs.peaks (2.20, 1.72, 28.40 ppm; 4.79 A): 3 out of 9 assignments used, quality = 1.00: * HG3 GLN 96 + HB2 GLN 96 OK 100 100 - 100 - 3.0=100 HB2 PRO 35 + HB2 GLN 96 OK 81 95 - 86 - 2656/1.8=11, 2.3/2644=9...(40) HG3 GLN 89 + HB2 GLN 96 OK 49 65 - 75 - 3.5/11186=8, 1.8/2645=7...(44) HB2 ASN 20 - HB2 GLN 96 OK 30 99 - 30 - 561/4.6=5, ~566=4...(12) HG2 GLU 63 - HB2 GLN 96 OK 23 82 - 27 - 4.1/1964=4, 1.8/8396=4...(7) HG3 GLU 63 - HB2 GLN 96 OK 22 81 - 27 - 4.1/1964=4, 1.8/8396=4...(7) HB VAL 102 - HB2 GLN 96 OK 19 99 - 19 - 2656/1.8=2, ~2885=2...(9) HG3 GLN 27 - HB2 GLN 96 OK 11 96 - 12 - 2656/1.8=1, 7228/4.6=1 HG2 GLU 110 - HB2 GLN 96 poor 10 68 - 14 - 3.0/2644=2, 2656/1.8=1 Peak 2650 from cnoeabs.peaks (4.01, 1.87, 28.40 ppm; 4.47 A): 3 out of 8 assignments used, quality = 0.81: * HA ALA 93 + HB3 GLN 96 OK 66 100 - 66 - 2583=20, 2.1/10094=18...(9) HA GLU 54 + HB3 GLN 96 OK 27 81 - 34 - 2640/1.8=7, 7200/4.0=6...(12) HA ALA 64 + HB3 GLN 96 OK 26 92 - 28 - 2640/1.8=7, 7200/4.0=5...(7) HA GLU 54 - HB2 GLU 56 poor 7 24 - 28 - 6730/4.3=16, 8564/4.0=10 HA ALA 64 - HB2 GLU 56 poor 5 29 - 17 - 1997/4.0=4, 1998/1.8=4...(5) HA2 GLY 106 - HB3 GLN 96 lone 4 100 - 4 - 2640/1.8=1 HA ALA 93 - HB2 GLU 56 lone 3 36 - 8 - 6730/4.3=2, 2583=1 HA2 GLY 106 - HB2 GLU 56 lone 0 35 - 1 - Peak 2651 from cnoeabs.peaks (7.97, 1.87, 28.40 ppm; 4.52 A): 1 out of 10 assignments used, quality = 1.00: * H GLN 96 + HB3 GLN 96 OK 100 100 - 100 - 4.0=100 HD22 ASN 85 - HB3 GLN 96 OK 28 100 - 28 - 2641/1.8=7, 2669/3.0=5...(8) H VAL 76 - HB3 GLN 96 OK 28 84 - 34 - 2641/1.8=6, 2669/3.0=4...(15) HD22 ASN 68 - HB3 GLN 96 lone 6 85 - 7 - 2641/1.8=1, 2669/3.0=1 H GLY 32 - HB3 GLN 96 lone 3 70 - 5 - H VAL 76 - HB2 GLU 56 poor 3 25 - 13 - 7079/1.8=2, 7078/3.0=2...(6) H GLN 96 - HB2 GLU 56 lone 3 36 - 7 - ~9527=2 HD22 ASN 68 - HB2 GLU 56 lone 0 26 - 2 - HD22 ASN 85 - HB2 GLU 56 lone 0 35 - 1 - H GLY 32 - HB2 GLU 56 lone 0 20 - 2 - Peak 2652 from cnoeabs.peaks (3.70, 1.87, 28.40 ppm; 4.91 A): 2 out of 18 assignments used, quality = 1.00: * HA GLN 96 + HB3 GLN 96 OK 100 100 - 100 - 3.0=100 HD2 PRO 35 + HB3 GLN 96 OK 83 100 - 83 - 3.0/2656=10, 2642/1.8=9...(34) HA LEU 55 - HB3 GLN 96 OK 38 98 - 39 - 2642/1.8=4, 2631/4.0=4...(18) HA2 GLY 97 - HB3 GLN 96 OK 31 77 - 40 - ~7232=8, ~2677=7...(12) HA LEU 83 - HB3 GLN 96 OK 27 99 - 27 - 10532/3.0=3, 10957/4.6=3...(11) HA GLU 63 - HB3 GLN 96 OK 21 90 - 23 - 1964/1.8=5, 2670/3.0=2...(7) HA LEU 55 - HB2 GLU 56 OK 14 33 - 41 - 3.6/6726=13, 6732/4.3=11...(8) HA GLN 50 - HB3 GLN 96 OK 12 100 - 12 - 2642/1.8=1 HD2 PRO 35 - HB2 GLU 56 OK 11 36 - 29 - 9527/3.0=6, 6716/4.0=4...(13) HB3 PHE 79 - HB3 GLN 96 lone 8 79 - 10 - 7239/4.1=1, ~5669=1, ~5669=1 HA GLN 96 - HB2 GLU 56 poor 7 36 - 21 - 9527/3.0=4, 6716/4.0=4...(4) HA GLN 50 - HB2 GLU 56 poor 6 36 - 18 - 9527/3.0=4, 6732/4.3=3...(5) HB3 SER 38 - HB3 GLN 96 lone 6 100 - 6 - HA GLU 63 - HB2 GLU 56 poor 5 28 - 17 - 10457/4.0=5, 9527/3.0=5 HA LEU 83 - HB2 GLU 56 lone 3 34 - 10 - 6732/4.3=3, 9527/3.0=3 HB3 SER 38 - HB2 GLU 56 lone 2 35 - 4 - 6716/4.0=1 HB3 PHE 79 - HB2 GLU 56 lone 1 23 - 6 - 9527/3.0=2, ~2501=1 HA2 GLY 97 - HB2 GLU 56 lone 1 23 - 3 - Peak 2653 from cnoeabs.peaks (1.72, 1.87, 28.40 ppm; 3.76 A): 2 out of 16 assignments used, quality = 1.00: * HB2 GLN 96 + HB3 GLN 96 OK 100 100 - 100 - 1.8=100 HB3 PRO 35 + HB3 GLN 96 OK 48 71 - 67 - 1.8/2656=8, ~987=5...(35) HB3 ARG 66 - HB3 GLN 96 OK 28 99 - 28 - 2042/3.0=4, ~10136=3...(17) HG LEU 55 - HB3 GLN 96 OK 23 92 - 25 - 7207/4.0=2, ~1696=2...(15) HB3 LYS 88 - HB3 GLN 96 OK 20 70 - 29 - 3.0/10137=4, ~10136=3...(16) HB3 ARG 66 - HB2 GLU 56 OK 18 34 - 52 - 2051/4.0=6, ~9522=6...(17) HB3 LEU 36 - HB3 GLN 96 OK 10 88 - 11 - HG12 ILE 23 - HB3 GLN 96 lone 9 100 - 9 - 2.1/10311=1 HB VAL 25 - HB3 GLN 96 lone 7 96 - 7 - HG LEU 55 - HB2 GLU 56 poor 6 29 - 21 - ~9517=5, ~9520=5...(6) HB2 GLN 96 - HB2 GLU 56 poor 4 36 - 10 - 6719/4.0=2, ~9527=1, 2644=1 HB3 PRO 35 - HB2 GLU 56 poor 3 20 - 15 - 6719/4.0=2, ~9527=2...(6) HG12 ILE 23 - HB2 GLU 56 lone 1 36 - 4 - 6719/4.0=2 HB3 LEU 36 - HB2 GLU 56 lone 1 27 - 4 - 6719/4.0=2 HB VAL 25 - HB2 GLU 56 lone 1 32 - 2 - HB3 LYS 88 - HB2 GLU 56 lone 1 20 - 3 - Peak 2654 from cnoeabs.peaks (1.87, 1.87, 28.40 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 96 + HB3 GLN 96 OK 100 100 - 100 HB2 GLU 56 - HB2 GLU 56 OK 17 17 - 100 Peak 2655 from cnoeabs.peaks (2.27, 1.87, 28.40 ppm; 4.08 A): 3 out of 32 assignments used, quality = 1.00: * HG2 GLN 96 + HB3 GLN 96 OK 100 100 - 100 - 3.0=100 HG2 GLN 89 + HB3 GLN 96 OK 60 93 - 65 - 3.5/11185=6, 1.8/2656=5...(43) HG3 GLN 89 + HB3 GLN 96 OK 47 79 - 61 - 3.5/11185=6, 3.0/3510=5...(40) HB2 GLN 86 - HB3 GLN 96 OK 27 100 - 27 - 2645/1.8=2, 10023/3.0=2...(11) HG2 GLN 86 - HB3 GLN 96 OK 22 92 - 24 - ~10026=2, 2645/1.8=2...(13) HB2 GLU 75 - HB3 GLN 96 OK 21 100 - 21 - 4.6/2651=3, 7209/4.0=2...(8) HB3 GLU 75 - HB3 GLN 96 OK 21 100 - 21 - 4.6/2651=3, 7209/4.0=2...(8) HG3 GLU 54 - HB3 GLN 96 OK 18 100 - 18 - 3.9/2650=4, 1646/4.6=2...(5) HG3 GLU 94 - HB3 GLN 96 OK 13 98 - 14 - 10116/10094=2...(5) HB2 GLN 19 - HB3 GLN 96 OK 12 100 - 12 - 4.6/8115=3 HB3 GLN 72 - HB3 GLN 96 lone 10 98 - 10 - HB3 GLN 49 - HB3 GLN 96 lone 8 96 - 8 - HG2 GLN 72 - HB3 GLN 96 lone 6 79 - 7 - HG2 GLN 49 - HB3 GLN 96 lone 5 71 - 7 - HG2 GLU 101 - HB3 GLN 96 lone 4 95 - 4 - HG3 GLU 101 - HB3 GLN 96 lone 4 94 - 4 - HB2 GLU 75 - HB2 GLU 56 poor 4 35 - 11 - ~1723=1, ~9939=1...(4) HB3 GLU 75 - HB2 GLU 56 poor 4 35 - 11 - ~1723=1, ~9939=1...(4) HG2 GLN 96 - HB2 GLU 56 lone 2 36 - 7 - HB2 GLN 86 - HB2 GLU 56 lone 2 36 - 6 - HG2 GLN 86 - HB2 GLU 56 lone 2 29 - 5 - HG3 GLU 54 - HB2 GLU 56 lone 1 36 - 4 - 3.9/2650=1 HB2 GLN 19 - HB2 GLU 56 lone 1 36 - 3 - HG2 GLU 101 - HB2 GLU 56 lone 1 31 - 3 - HG3 GLU 101 - HB2 GLU 56 lone 1 30 - 3 - HB3 GLN 72 - HB2 GLU 56 lone 1 33 - 2 - HG2 GLN 89 - HB2 GLU 56 lone 1 30 - 2 - HG2 GLN 72 - HB2 GLU 56 lone 1 23 - 2 - 2309/4.3=1 HG3 GLN 89 - HB2 GLU 56 lone 0 23 - 2 - HG3 GLU 94 - HB2 GLU 56 lone 0 33 - 1 - HB3 GLN 49 - HB2 GLU 56 lone 0 32 - 1 - HG2 GLN 49 - HB2 GLU 56 lone 0 20 - 1 - Peak 2656 from cnoeabs.peaks (2.20, 1.87, 28.40 ppm; 3.84 A): 2 out of 18 assignments used, quality = 1.00: * HG3 GLN 96 + HB3 GLN 96 OK 100 100 - 100 - 3.0=100 HB2 PRO 35 + HB3 GLN 96 OK 68 95 - 72 - 987/1.8=7, 989=7...(39) HG3 GLN 89 - HB3 GLN 96 OK 38 65 - 58 - 1.8/2655=5, 3.5/11185=5...(35) HB2 ASN 20 - HB3 GLN 96 OK 22 99 - 22 - 4.1/8115=3, 561/4.6=3...(11) HB VAL 102 - HB3 GLN 96 OK 14 99 - 14 - 2.1/10208=2, 2646/1.8=1...(5) HG2 GLU 63 - HB3 GLN 96 OK 13 82 - 15 - 8396/1.8=2, ~8396=2, ~2646=1 HG3 GLU 63 - HB3 GLN 96 OK 12 81 - 15 - 8396/1.8=2, ~8396=2, ~2646=1 HG2 GLU 110 - HB2 GLU 56 poor 8 19 - 41 - 1.8/3073=5, ~3074=5...(20) HG3 GLN 27 - HB3 GLN 96 lone 7 96 - 7 - HG2 GLU 110 - HB3 GLN 96 poor 7 68 - 10 - 1.8/3073=1 HB2 PRO 35 - HB2 GLU 56 poor 5 31 - 15 - ~9527=2, 989=2...(5) HG3 GLN 96 - HB2 GLU 56 lone 2 36 - 6 - HG2 GLU 63 - HB2 GLU 56 lone 1 25 - 6 - 9665/4.0=1, 8399/1.8=1 HG3 GLU 63 - HB2 GLU 56 lone 1 24 - 6 - 9665/4.0=1, 8399/1.8=1 HB VAL 102 - HB2 GLU 56 lone 1 34 - 2 - HG3 GLN 27 - HB2 GLU 56 lone 1 32 - 2 - HG3 GLN 89 - HB2 GLU 56 lone 0 18 - 2 - HB2 ASN 20 - HB2 GLU 56 lone 0 34 - 1 - Peak 2660 from cnoeabs.peaks (7.97, 2.27, 34.24 ppm; 4.41 A): 2 out of 25 assignments used, quality = 0.94: * H GLN 96 + HG2 GLN 96 OK 92 100 - 92 - 4.8=76, 2669/1.8=20...(9) H GLN 96 + HG2 GLN 89 OK 35 83 - 42 - 7213/3.5=8, 7209=5...(17) HD22 ASN 85 - HG2 GLN 96 OK 30 100 - 30 - 2669/1.8=6, 2641/3.0=5...(8) H VAL 76 - HG2 GLN 96 OK 30 84 - 36 - 2651/3.0=5, 2669/1.8=5...(13) H GLN 96 - HG3 GLN 89 OK 26 69 - 38 - 7213/3.5=8, 7209/1.8=5...(16) HD22 ASN 85 - HG2 GLN 86 OK 26 86 - 30 - 10013/1.8=13, ~10012=10...(5) H GLN 96 - HG2 GLN 86 OK 22 87 - 26 - 10644/1.8=4, 7209=3...(12) H VAL 76 - HG2 GLN 86 OK 14 67 - 20 - 10644/1.8=3, 7079/3.0=2...(7) H VAL 76 - HG2 GLN 72 OK 14 52 - 27 - 7068/4.1=10, 7075/3.0=3...(10) HD22 ASN 68 - HG2 GLN 72 OK 12 53 - 24 - 11263/3.5=10, ~9771=4...(5) H VAL 76 - HG2 GLN 89 poor 10 63 - 15 - 4.0/9963=2, 7079/3.0=1...(6) H VAL 76 - HG3 GLN 89 poor 7 51 - 14 - 4.0/9963=2, 7079/3.0=1...(6) HD22 ASN 68 - HG2 GLN 96 lone 6 85 - 7 - 2669/1.8=1, 2641/3.0=1 H GLN 96 - HG2 GLN 72 lone 6 70 - 8 - 11263/3.5=2 H GLY 32 - HG2 GLN 96 lone 4 70 - 5 - H GLY 32 - HG2 GLN 86 lone 3 54 - 6 - 9102/3.0=2, 3.6/3353=1 HD22 ASN 85 - HG2 GLN 89 lone 3 82 - 4 - H GLY 32 - HG2 GLN 72 lone 3 41 - 6 - 11263/3.5=3 HD22 ASN 68 - HG2 GLN 86 lone 3 68 - 4 - HD22 ASN 85 - HG2 GLN 72 lone 2 69 - 3 - HD22 ASN 85 - HG3 GLN 89 lone 2 68 - 2 - HD22 ASN 68 - HG2 GLN 89 lone 2 65 - 2 - HD22 ASN 68 - HG3 GLN 89 lone 1 52 - 2 - H GLY 32 - HG2 GLN 89 lone 1 51 - 2 - H GLY 32 - HG3 GLN 89 lone 1 40 - 2 - Peak 2661 from cnoeabs.peaks (3.70, 2.27, 34.24 ppm; 4.39 A): 3 out of 45 assignments used, quality = 1.00: * HA GLN 96 + HG2 GLN 96 OK 100 100 - 100 - 4.2=100 HD2 PRO 35 + HG2 GLN 96 OK 70 100 - 70 - 2670/1.8=7, 963/3.0=6...(30) HA GLN 96 + HG2 GLN 89 OK 51 83 - 61 - 2639/3.5=5, 3.0/2655=5...(32) HA LEU 83 - HG2 GLN 86 OK 42 85 - 50 - 10030/3.5=10...(15) HA GLN 96 - HG3 GLN 89 OK 36 69 - 53 - 2639/3.5=5, ~11186=4...(26) HA GLN 96 - HG2 GLN 86 OK 31 87 - 35 - 10030/3.5=6, 10021/5.0=3...(17) HA LEU 83 - HG2 GLN 96 OK 27 99 - 27 - 10532=4, 10957/3.5=3...(11) HA LEU 55 - HG2 GLN 96 OK 21 98 - 22 - 2642/3.0=3, 2652/3.0=3...(11) HA GLN 50 - HG2 GLN 86 OK 20 87 - 23 - 1399/1.8=4, 3.0/6585=4...(8) HA2 GLY 97 - HG2 GLN 96 OK 20 77 - 26 - ~2677=7, 3.0/2668=6...(8) HA GLU 63 - HG2 GLN 96 OK 15 90 - 16 - 1964/3.0=4, 2670/1.8=2...(5) HA2 GLY 97 - HG2 GLN 89 poor 10 57 - 17 - 3.0/7235=2, 2678/3.5=2...(8) HA LEU 83 - HG2 GLN 89 poor 9 81 - 12 - 3.8/10567=2, 10532=1 HA GLU 63 - HG2 GLN 86 poor 9 73 - 12 - 10021/5.0=2, 10030/3.5=2...(6) HA GLN 50 - HG2 GLN 96 lone 9 100 - 9 - 3.0/6584=1 HA LEU 83 - HG2 GLN 72 poor 8 68 - 12 - 10532/3.0=2, 10532=2...(4) HD2 PRO 35 - HG2 GLN 86 lone 8 87 - 9 - 10030/3.5=1, 10138/3.5=1...(4) HA GLU 63 - HG2 GLN 89 poor 8 69 - 11 - ~3516=2, ~3507=2...(4) HB3 PHE 79 - HG2 GLN 86 poor 6 62 - 10 - 10021/5.0=2, 10030/3.5=2 HA2 GLY 97 - HG3 GLN 89 poor 6 46 - 14 - 2678/3.5=2, ~7235=2...(8) HA LEU 83 - HG3 GLN 89 lone 6 66 - 9 - 3.8/10567=2, 10532/1.8=1 HA2 GLY 97 - HG2 GLN 86 poor 6 61 - 10 - 10030/3.5=2, 3.0/7235=1 HA GLU 63 - HG3 GLN 89 poor 6 56 - 10 - ~3516=2, ~3507=2...(4) HA LEU 55 - HG2 GLN 86 lone 5 83 - 6 - 10030/3.5=1 HB3 PHE 79 - HG2 GLN 96 lone 5 79 - 7 - HA GLN 96 - HG2 GLN 72 lone 5 70 - 7 - HA GLN 50 - HG2 GLN 89 lone 5 83 - 6 - 3.0/6584=1 HB3 SER 38 - HG2 GLN 96 lone 4 100 - 4 - HB3 SER 38 - HG2 GLN 86 lone 4 86 - 5 - HD2 PRO 35 - HG2 GLN 89 lone 4 83 - 4 - HA GLN 50 - HG3 GLN 89 lone 3 69 - 5 - 3.0/6584=1 HA LEU 55 - HG2 GLN 89 lone 3 79 - 4 - HA GLN 50 - HG2 GLN 72 lone 3 70 - 4 - HA GLU 63 - HG2 GLN 72 lone 3 57 - 5 - 9670/4.1=2 HA LEU 55 - HG3 GLN 89 lone 2 65 - 4 - HD2 PRO 35 - HG3 GLN 89 lone 2 69 - 3 - HA LEU 55 - HG2 GLN 72 lone 2 66 - 3 - HB3 PHE 79 - HG2 GLN 72 lone 2 48 - 4 - 9992/3.5=2 HB3 SER 38 - HG2 GLN 72 lone 2 69 - 2 - HB3 SER 38 - HG2 GLN 89 lone 2 82 - 2 - HB3 PHE 79 - HG2 GLN 89 lone 1 59 - 2 - HB3 SER 38 - HG3 GLN 89 lone 1 68 - 2 - HD2 PRO 35 - HG2 GLN 72 lone 1 70 - 2 - HB3 PHE 79 - HG3 GLN 89 lone 1 47 - 2 - HA2 GLY 97 - HG2 GLN 72 lone 1 47 - 2 - Peak 2662 from cnoeabs.peaks (1.72, 2.27, 34.24 ppm; 4.27 A): 3 out of 40 assignments used, quality = 1.00: * HB2 GLN 96 + HG2 GLN 96 OK 100 100 - 100 - 3.0=100 HB2 GLN 96 + HG2 GLN 89 OK 56 83 - 68 - 2645=7, 11186/3.5=6...(44) HB3 PRO 35 + HG2 GLN 96 OK 51 71 - 71 - 2653/3.0=6, 2671/1.8=6...(34) HB2 GLN 96 - HG3 GLN 89 OK 45 69 - 66 - 11186/3.5=6, 2645/1.8=6...(42) HB3 LYS 88 - HG2 GLN 86 OK 28 54 - 52 - 10087/3.0=5, ~10038=5...(22) HB3 LYS 88 - HG2 GLN 89 OK 26 51 - 52 - 3423/4.9=8, 3414/4.0=5...(23) HB3 ARG 66 - HG2 GLN 96 OK 26 99 - 26 - 2042/4.2=4, 2653/3.0=4...(14) HB3 LYS 88 - HG2 GLN 96 OK 26 70 - 37 - ~10137=3, 1.8/10078=3...(19) HB2 GLN 96 - HG2 GLN 86 OK 24 87 - 28 - 2645=3, ~10026=2...(14) HB3 LYS 88 - HG3 GLN 89 OK 20 40 - 51 - 3423/4.9=8, 3414/4.0=5...(23) HG LEU 55 - HG2 GLN 96 OK 17 92 - 18 - 2653/3.0=3, 7207/4.8=2...(8) HB VAL 25 - HG2 GLN 72 OK 10 63 - 16 - ~8950=3, ~9868=2...(6) HB3 LEU 36 - HG2 GLN 96 poor 9 88 - 10 - 2671/1.8=1, ~9164=1...(4) HG12 ILE 23 - HG2 GLN 96 lone 9 100 - 9 - 2653/3.0=1, 2671/1.8=1 HB VAL 25 - HG2 GLN 96 lone 9 96 - 9 - HB VAL 25 - HG2 GLN 89 lone 6 75 - 8 - 3423/4.9=1 HB2 GLN 96 - HG2 GLN 72 lone 6 70 - 8 - HB VAL 25 - HG3 GLN 89 lone 5 62 - 8 - 3423/4.9=1 HB3 ARG 66 - HG2 GLN 86 lone 3 85 - 4 - HB3 ARG 66 - HG2 GLN 89 lone 3 81 - 4 - HG12 ILE 23 - HG2 GLN 89 lone 3 83 - 4 - HB VAL 25 - HG2 GLN 86 lone 3 79 - 4 - HG12 ILE 23 - HG2 GLN 72 lone 3 70 - 4 - HB3 PRO 35 - HG2 GLN 86 lone 3 56 - 5 - HG12 ILE 23 - HG3 GLN 89 lone 2 69 - 4 - HB3 LEU 36 - HG2 GLN 89 lone 2 67 - 4 - HB3 ARG 66 - HG3 GLN 89 lone 2 66 - 4 - HB3 LYS 88 - HG2 GLN 72 lone 2 41 - 5 - HG12 ILE 23 - HG2 GLN 86 lone 2 87 - 2 - HB3 LEU 36 - HG2 GLN 72 lone 2 56 - 3 - HB3 LEU 36 - HG3 GLN 89 lone 2 54 - 3 - HG LEU 55 - HG2 GLN 89 lone 2 71 - 2 - HB3 PRO 35 - HG2 GLN 89 lone 2 52 - 3 - HG LEU 55 - HG2 GLN 86 lone 1 75 - 2 - HG LEU 55 - HG2 GLN 72 lone 1 59 - 2 - HB3 ARG 66 - HG2 GLN 72 lone 1 68 - 2 - HB3 LEU 36 - HG2 GLN 86 lone 1 71 - 2 - HG LEU 55 - HG3 GLN 89 lone 1 58 - 2 - HB3 PRO 35 - HG3 GLN 89 lone 1 42 - 3 - HB3 PRO 35 - HG2 GLN 72 lone 1 43 - 1 - Peak 2663 from cnoeabs.peaks (1.87, 2.27, 34.24 ppm; 3.13 A): 3 out of 55 assignments used, quality = 1.00: * HB3 GLN 96 + HG2 GLN 96 OK 100 100 - 100 - 3.0=100 HB2 GLN 89 + HG2 GLN 89 OK 77 77 - 100 - 3.0=100 HB2 GLN 89 + HG3 GLN 89 OK 63 63 - 100 - 3.0=100 HG3 PRO 35 - HG2 GLN 96 OK 38 81 - 47 - 2644/3.0=4, 1010/1.8=4...(32) HB3 GLN 96 - HG2 GLN 89 OK 35 83 - 43 - 2655=3, 3510/3.0=3...(19) HB2 GLN 89 - HG2 GLN 96 OK 35 97 - 36 - 3503=4, 1.8/3512=3...(18) HB3 GLN 96 - HG3 GLN 89 OK 27 69 - 39 - 2655/1.8=3, 3510/3.0=3...(16) HB3 LEU 12 - HG2 GLN 72 OK 24 67 - 36 - ~9881=7, ~8776=5...(14) HB VAL 76 - HG2 GLN 96 OK 16 82 - 20 - 2400/3.5=2, 9963=2...(9) HB VAL 103 - HG2 GLN 96 OK 15 100 - 15 - ~10728=4, ~11264=3...(4) HB3 GLN 96 - HG2 GLN 86 OK 12 87 - 14 - 2655=1, 2655/3.0=1...(4) HB2 GLN 89 - HG2 GLN 86 OK 12 81 - 15 - 3503/3.0=1, 3503=1 HB2 GLU 110 - HG2 GLN 86 OK 11 77 - 15 - 3053/3.0=2, ~3348=2...(4) HB3 LEU 12 - HG2 GLN 96 OK 11 99 - 11 - 3.1/8076=1, 2644/3.0=1 HB3 LEU 12 - HG2 GLN 86 poor 10 84 - 12 - ~10670=1, 3.1/8076=1 HB3 ARG 44 - HG2 GLN 89 poor 9 79 - 11 - ~10897=2, 1.8/10897=1...(4) HB VAL 76 - HG2 GLN 89 poor 8 62 - 13 - 9963=2, 9963/1.8=2...(4) HB VAL 76 - HG2 GLN 86 poor 7 66 - 10 - 9963/3.0=1, 2.1/10501=1 HB3 ARG 44 - HG3 GLN 89 poor 7 65 - 11 - ~10897=2, 1.8/10897=1...(4) HB VAL 76 - HG2 GLN 72 poor 7 51 - 13 - ~9882=2, 2.1/10501=2...(4) HB2 GLU 110 - HG2 GLN 96 lone 6 94 - 7 - HB VAL 76 - HG3 GLN 89 poor 6 50 - 12 - 9963/1.8=2, 9963=2, 3510/3.0=1 HB3 ARG 44 - HG2 GLN 96 lone 5 98 - 5 - ~10897=1 HB3 LEU 12 - HG2 GLN 89 lone 5 80 - 6 - HB2 LEU 17 - HG2 GLN 72 lone 5 65 - 8 - HB3 LEU 12 - HG3 GLN 89 lone 4 66 - 6 - HB2 LEU 17 - HG2 GLN 96 lone 4 97 - 4 - HB2 LEU 17 - HG2 GLN 86 lone 4 81 - 4 - HB2 GLU 110 - HG2 GLN 89 lone 4 73 - 5 - HB3 GLN 96 - HG2 GLN 72 lone 3 70 - 4 - HB VAL 103 - HG2 GLN 72 lone 3 70 - 4 - HB2 GLU 110 - HG3 GLN 89 lone 3 60 - 5 - HG3 GLU 56 - HG2 GLN 96 lone 3 88 - 3 - HB2 GLU 56 - HG2 GLN 96 lone 2 61 - 3 - HB2 LEU 17 - HG2 GLN 89 lone 2 77 - 2 - HG3 GLU 56 - HG2 GLN 86 lone 2 71 - 2 - HG3 PRO 35 - HG2 GLN 86 lone 2 64 - 3 - HB2 LEU 17 - HG3 GLN 89 lone 1 63 - 2 - HB VAL 103 - HG2 GLN 86 lone 1 87 - 2 - HB2 GLU 56 - HG2 GLN 86 lone 1 47 - 3 - HG3 PRO 35 - HG2 GLN 89 lone 1 60 - 2 - HB2 GLN 89 - HG2 GLN 72 lone 1 65 - 2 - HB3 ARG 44 - HG2 GLN 86 lone 1 83 - 1 - HB VAL 103 - HG2 GLN 89 lone 1 83 - 1 - HB2 GLU 110 - HG2 GLN 72 lone 1 61 - 1 - HG3 GLU 56 - HG2 GLN 89 lone 1 67 - 1 - HG3 PRO 35 - HG3 GLN 89 lone 1 48 - 1 - HB VAL 103 - HG3 GLN 89 lone 1 69 - 1 - HG3 GLU 56 - HG3 GLN 89 lone 1 54 - 1 - HG3 GLU 56 - HG2 GLN 72 lone 1 56 - 1 - HB2 GLU 56 - HG2 GLN 89 lone 0 44 - 1 - HB2 GLU 56 - HG2 GLN 72 lone 0 36 - 1 - HB3 ARG 44 - HG2 GLN 72 lone 0 66 - 1 - HB2 GLU 56 - HG3 GLN 89 lone 0 35 - 1 - HG3 PRO 35 - HG2 GLN 72 lone 0 49 - 1 - Peak 2664 from cnoeabs.peaks (2.27, 2.27, 34.24 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG2 GLN 96 + HG2 GLN 96 OK 100 100 - 100 HG2 GLN 86 + HG2 GLN 86 OK 75 75 - 100 HG2 GLN 89 + HG2 GLN 89 OK 72 72 - 100 HG2 GLN 72 + HG2 GLN 72 OK 48 48 - 100 HG3 GLN 89 + HG3 GLN 89 OK 47 47 - 100 Peak 2665 from cnoeabs.peaks (2.20, 2.27, 34.24 ppm; 2.40 A): 2 out of 44 assignments used, quality = 1.00: * HG3 GLN 96 + HG2 GLN 96 OK 100 100 - 100 - 1.8=100 HG3 GLN 89 + HG2 GLN 89 OK 48 48 - 100 - 1.8=100 HB2 PRO 35 - HG2 GLN 96 OK 26 95 - 27 - 987/3.0=2, 2656/3.0=2...(13) HG3 GLN 96 - HG2 GLN 89 OK 19 83 - 23 - 2672/3.0=1, 2677/3.5=1...(4) HG3 GLN 96 - HG3 GLN 89 OK 14 69 - 20 - 2672/3.0=1, 2677/3.5=1 HG3 GLN 89 - HG2 GLN 96 OK 12 65 - 19 - 3.0/3512=1, 2675/3.5=1...(6) HB2 ASN 20 - HG2 GLN 96 poor 10 99 - 10 - ~566=1, 561/3.5=1 HG3 GLN 96 - HG2 GLN 86 lone 6 87 - 7 - HB VAL 102 - HG2 GLN 96 lone 5 99 - 5 - HB VAL 102 - HG2 GLN 72 lone 4 67 - 6 - 2.1/10215=1 HG2 GLU 63 - HG2 GLN 96 lone 4 82 - 4 - HG3 GLU 63 - HG2 GLN 96 lone 4 81 - 4 - HG3 GLN 89 - HG2 GLN 86 lone 3 51 - 7 - HG3 GLN 27 - HG2 GLN 96 lone 3 96 - 3 - HG2 GLU 110 - HG2 GLN 86 lone 3 52 - 5 - HB2 ASN 20 - HG2 GLN 89 lone 2 80 - 3 - HG2 GLU 110 - HG2 GLN 96 lone 2 68 - 3 - HG3 GLN 96 - HG2 GLN 72 lone 1 70 - 2 - HB2 ASN 20 - HG3 GLN 89 lone 1 66 - 2 - HB2 PRO 35 - HG2 GLN 86 lone 1 78 - 1 - HB VAL 102 - HG2 GLN 89 lone 1 80 - 1 - HB VAL 102 - HG2 GLN 86 lone 1 84 - 1 - HG3 GLN 27 - HG2 GLN 72 lone 1 63 - 1 - HG2 GLU 63 - HG2 GLN 89 lone 1 62 - 1 - HG3 GLU 63 - HG2 GLN 89 lone 1 60 - 1 - HB2 PRO 35 - HG2 GLN 89 lone 1 74 - 1 - HG2 GLU 63 - HG2 GLN 86 lone 1 66 - 1 - HG3 GLU 63 - HG2 GLN 86 lone 1 64 - 1 - HB VAL 102 - HG3 GLN 89 lone 1 65 - 1 - HG2 GLU 110 - HG2 GLN 89 lone 1 49 - 1 - HB2 ASN 20 - HG2 GLN 86 lone 1 84 - 1 - HG2 GLU 63 - HG3 GLN 89 lone 1 50 - 1 - HG3 GLU 63 - HG3 GLN 89 lone 1 48 - 1 - HG3 GLN 27 - HG2 GLN 89 lone 0 75 - 1 - HG2 GLU 110 - HG3 GLN 89 lone 0 39 - 1 - HB2 PRO 35 - HG3 GLN 89 lone 0 61 - 1 - HG3 GLN 27 - HG2 GLN 86 lone 0 79 - 0 - HB2 ASN 20 - HG2 GLN 72 lone 0 67 - 1 - HG3 GLN 27 - HG3 GLN 89 lone 0 62 - 1 - HB2 PRO 35 - HG2 GLN 72 lone 0 62 - 0 - HG2 GLU 63 - HG2 GLN 72 lone 0 51 - 0 - HG3 GLU 63 - HG2 GLN 72 lone 0 49 - 0 - HG2 GLU 110 - HG2 GLN 72 lone 0 40 - 0 - HG3 GLN 89 - HG2 GLN 72 lone 0 39 - 0 - Peak 2666 from cnoeabs.peaks (7.92, 2.27, 34.24 ppm; 5.26 A): 2 out of 10 assignments used, quality = 1.00: * HE21 GLN 96 + HG2 GLN 96 OK 100 100 - 100 - 3.5=100 HE21 GLN 96 + HG2 GLN 89 OK 55 83 - 67 - 2675/1.8=9, 1.7/7227=6...(36) HE21 GLN 96 - HG3 GLN 89 OK 41 69 - 60 - ~7227=5, ~2677=4...(34) H VAL 76 - HG2 GLN 96 OK 30 85 - 35 - 2675/1.8=5, 4.0/9963=4...(12) HE21 GLN 96 - HG2 GLN 86 OK 27 87 - 31 - 11260/3.5=6, 1.7/7227=3...(13) H VAL 76 - HG2 GLN 72 OK 18 53 - 34 - 7068/4.1=14, 7075/3.0=4...(13) H VAL 76 - HG2 GLN 86 OK 16 68 - 23 - 7079/3.0=3, 7072/5.0=2...(10) H VAL 76 - HG2 GLN 89 OK 12 65 - 19 - 4.0/9963=3, 7079/3.0=2...(11) H VAL 76 - HG3 GLN 89 poor 9 52 - 17 - 4.0/9963=3, 7079/3.0=2...(8) HE21 GLN 96 - HG2 GLN 72 poor 8 70 - 11 - Peak 2667 from cnoeabs.peaks (7.64, 2.27, 34.24 ppm; 4.00 A): 1 out of 35 assignments used, quality = 1.00: * HE22 GLN 96 + HG2 GLN 96 OK 100 100 - 100 - 3.5=100 HE22 GLN 96 - HG2 GLN 89 OK 40 83 - 48 - 7227=6, 7228/1.8=5...(21) H GLU 94 - HG2 GLN 96 OK 31 100 - 32 - 7186/4.8=10, 3.6/10093=7...(8) HE22 GLN 96 - HG3 GLN 89 OK 29 69 - 42 - 7227/1.8=4, 7227=4...(18) H GLU 54 - HG2 GLN 96 OK 29 100 - 29 - 9469/3.0=4, 2676/1.8=4...(11) HD21 ASN 20 - HG2 GLN 96 OK 27 100 - 27 - 2676/1.8=5, 7221/3.5=3...(12) HE22 GLN 96 - HG2 GLN 86 OK 19 87 - 21 - 10958/3.5=4, 7227=2...(6) H LYS 84 - HG2 GLN 86 OK 15 77 - 19 - 6678/4.9=4, 3.6/10532=4...(5) H LYS 84 - HG2 GLN 96 OK 13 94 - 14 - 3.6/10532=2, 7201/4.8=2...(6) H GLU 94 - HG2 GLN 72 OK 12 69 - 18 - ~9873=3, 7181/3.0=2...(8) H GLU 54 - HG2 GLN 72 OK 11 70 - 15 - 9452/3.5=3, 9453/3.5=2...(6) H GLU 94 - HG2 GLN 89 poor 8 82 - 10 - 7184=1, 7184/1.8=1...(4) HE21 GLN 19 - HG2 GLN 89 poor 8 81 - 11 - 4.5/525=1, 5.1/507=1, 6218=1 HE21 GLN 19 - HG2 GLN 96 lone 8 99 - 8 - 2676/1.8=1 HD21 ASN 20 - HG2 GLN 89 lone 7 82 - 9 - 6249/1.8=1 H GLU 54 - HG2 GLN 86 lone 7 87 - 8 - 6682/1.8=1, 6678/4.9=1 H GLU 94 - HG2 GLN 86 lone 7 86 - 8 - 7185/5.0=1, 7184/3.0=1 H GLU 94 - HG3 GLN 89 lone 6 68 - 9 - 7184/1.8=1, 7184=1, ~8520=1 HE21 GLN 19 - HG2 GLN 72 lone 6 68 - 9 - ~2318=1 HE21 GLN 19 - HG3 GLN 89 lone 6 66 - 10 - 4.5/525=1, 5.1/507=1 H LYS 84 - HG2 GLN 72 lone 5 61 - 9 - 4.9/9880=1 HE22 GLN 96 - HG2 GLN 72 lone 5 70 - 7 - HD21 ASN 20 - HG3 GLN 89 lone 5 68 - 8 - H GLU 54 - HG2 GLN 89 lone 4 83 - 5 - H LYS 84 - HG2 GLN 89 lone 4 73 - 5 - 4.9/10567=1 HE21 GLN 19 - HG2 GLN 86 lone 4 85 - 4 - H GLU 54 - HG3 GLN 89 lone 3 69 - 4 - HD21 ASN 108 - HG2 GLN 96 lone 3 100 - 3 - HD21 ASN 20 - HG2 GLN 86 lone 3 86 - 3 - H LYS 84 - HG3 GLN 89 lone 2 60 - 4 - 4.9/10567=1 HD21 ASN 108 - HG2 GLN 72 lone 2 70 - 2 - HD21 ASN 20 - HG2 GLN 72 lone 2 69 - 2 - HD21 ASN 108 - HG2 GLN 86 lone 1 87 - 1 - HD21 ASN 108 - HG2 GLN 89 lone 1 83 - 1 - HD21 ASN 108 - HG3 GLN 89 lone 1 69 - 1 - Peak 2668 from cnoeabs.peaks (7.43, 2.27, 34.24 ppm; 4.45 A): 4 out of 25 assignments used, quality = 1.00: * H GLY 97 + HG2 GLN 96 OK 84 100 - 84 - 4.9=76, 7231/4.8=17...(8) HE22 GLN 89 + HG2 GLN 89 OK 82 82 - 100 - 3.5=100 HE22 GLN 89 + HG3 GLN 89 OK 68 68 - 100 - 3.5=100 HE22 GLN 89 + HG2 GLN 96 OK 57 100 - 57 - 7597=6, 11185/3.0=6...(30) H GLY 97 - HG2 GLN 89 OK 22 83 - 27 - 4.1/2655=4, 4.1/2645=4...(11) HE22 GLN 89 - HG2 GLN 86 OK 22 86 - 25 - ~3367=3, 7597/3.0=2...(10) H GLY 97 - HG2 GLN 86 OK 17 87 - 19 - 10141/3.5=6, 7235=2...(8) H GLY 97 - HG3 GLN 89 OK 16 69 - 24 - 4.1/2655=3, 4.1/2645=3...(11) HZ3 TRP 16 - HG2 GLN 96 lone 6 96 - 6 - 7213/4.8=2, 2639/4.2=1 H VAL 25 - HG2 GLN 96 lone 5 88 - 6 - 6306/3.0=1 HZ2 TRP 60 - HG2 GLN 96 lone 5 65 - 7 - 5.0/10963=1, 5.0/10916=1 HZ2 TRP 60 - HG2 GLN 89 poor 5 48 - 10 - ~11083=2, ~10832=1, 5.0/10916=1 H GLY 97 - HG2 GLN 72 lone 4 70 - 5 - HZ2 TRP 60 - HG3 GLN 89 lone 3 38 - 9 - ~11083=2, ~10832=1 H VAL 25 - HG2 GLN 72 lone 2 56 - 4 - 4.0/8951=1 HZ3 TRP 16 - HG2 GLN 89 lone 2 75 - 3 - H VAL 25 - HG2 GLN 89 lone 2 67 - 3 - HZ3 TRP 16 - HG3 GLN 89 lone 2 62 - 3 - H VAL 25 - HG3 GLN 89 lone 2 54 - 3 - HE22 GLN 89 - HG2 GLN 72 lone 1 69 - 2 - HZ2 TRP 60 - HG2 GLN 86 lone 2 51 - 3 - H VAL 25 - HG2 GLN 86 lone 1 71 - 2 - HZ3 TRP 16 - HG2 GLN 86 lone 1 79 - 2 - HZ3 TRP 16 - HG2 GLN 72 lone 1 63 - 2 - HZ2 TRP 60 - HG2 GLN 72 lone 1 39 - 2 - Peak 2669 from cnoeabs.peaks (7.97, 2.20, 34.24 ppm; 4.37 A): 2 out of 10 assignments used, quality = 0.92: * H GLN 96 + HG3 GLN 96 OK 90 100 - 90 - 4.8=74, 7207/3.0=18...(9) HD22 ASN 85 + HG3 GLN 96 OK 27 100 - 27 - 2641/3.0=5, 1.7/10964=5...(8) H GLN 96 - HG3 GLN 89 OK 22 56 - 40 - 7213/3.5=8, 7210=6...(16) H VAL 76 - HG3 GLN 96 OK 22 84 - 26 - 2651/3.0=5, 2641/3.0=5...(9) HD22 ASN 68 - HG3 GLN 96 lone 5 85 - 6 - 2641/3.0=1, 2651/3.0=1 H VAL 76 - HG3 GLN 89 lone 4 41 - 9 - 7079/3.0=1, 4.0/9963=1 H GLY 32 - HG3 GLN 96 lone 3 70 - 4 - HD22 ASN 85 - HG3 GLN 89 lone 1 55 - 2 - HD22 ASN 68 - HG3 GLN 89 lone 1 42 - 2 - H GLY 32 - HG3 GLN 89 lone 0 32 - 1 - Peak 2670 from cnoeabs.peaks (3.70, 2.20, 34.24 ppm; 5.03 A): 2 out of 18 assignments used, quality = 1.00: * HA GLN 96 + HG3 GLN 96 OK 100 100 - 100 - 4.2=100 HD2 PRO 35 + HG3 GLN 96 OK 80 100 - 80 - 2642/3.0=8, 2652/3.0=8...(32) HA GLN 96 - HG3 GLN 89 OK 36 56 - 64 - 2639/3.5=7, ~11186=6...(25) HA2 GLY 97 - HG3 GLN 96 OK 28 77 - 36 - 3.0/2677=13, ~2668=6...(9) HA LEU 83 - HG3 GLN 96 OK 28 99 - 28 - 10957/3.5=4, 10532/1.8=4...(12) HA LEU 55 - HG3 GLN 96 OK 26 98 - 26 - 2642/3.0=4, 2652/3.0=4...(11) HA GLU 63 - HG3 GLN 96 OK 21 90 - 23 - 1964/3.0=5, 2652/3.0=2...(8) HA GLN 50 - HG3 GLN 96 OK 11 100 - 11 - 2642/3.0=1, 10957/3.5=1 HA2 GLY 97 - HG3 GLN 89 poor 7 37 - 19 - 3.0/7236=3, ~7235=2...(8) HB3 PHE 79 - HG3 GLN 96 lone 6 79 - 8 - 7239/4.9=1, 4.4/10965=1 HA GLU 63 - HG3 GLN 89 poor 6 45 - 13 - ~3516=3, ~3507=2...(4) HB3 SER 38 - HG3 GLN 96 lone 5 100 - 5 - HA LEU 83 - HG3 GLN 89 lone 4 54 - 8 - 10532/1.8=1, 10138/3.5=1 HA GLN 50 - HG3 GLN 89 lone 3 56 - 5 - ~6584=1 HD2 PRO 35 - HG3 GLN 89 lone 3 56 - 5 - HA LEU 55 - HG3 GLN 89 lone 2 53 - 4 - HB3 SER 38 - HG3 GLN 89 lone 1 56 - 2 - HB3 PHE 79 - HG3 GLN 89 lone 1 38 - 2 - Peak 2671 from cnoeabs.peaks (1.72, 2.20, 34.24 ppm; 4.60 A): 2 out of 16 assignments used, quality = 1.00: * HB2 GLN 96 + HG3 GLN 96 OK 100 100 - 100 - 3.0=100 HB3 PRO 35 + HG3 GLN 96 OK 54 71 - 76 - 2653/3.0=7, 3.0/2670=6...(34) HB2 GLN 96 - HG3 GLN 89 OK 41 56 - 72 - 11186/3.5=7, 2645/1.8=6...(44) HB3 ARG 66 - HG3 GLN 96 OK 29 99 - 30 - 2042/4.2=4, 2653/3.0=4...(14) HB3 LYS 88 - HG3 GLN 96 OK 24 70 - 34 - ~10137=4, ~10136=3...(18) HG LEU 55 - HG3 GLN 96 OK 19 92 - 21 - 2653/3.0=3, 7207/4.8=3...(10) HB3 LYS 88 - HG3 GLN 89 OK 15 32 - 47 - 3423/4.9=9, 3414/4.0=6...(17) HB3 LEU 36 - HG3 GLN 96 OK 13 88 - 15 - 3.1/9164=2, 2653/3.0=1...(5) HG12 ILE 23 - HG3 GLN 96 OK 10 100 - 10 - 2653/3.0=1 HB VAL 25 - HG3 GLN 96 lone 9 96 - 9 - 7233/4.9=1 HB VAL 25 - HG3 GLN 89 lone 4 50 - 8 - 3423/4.9=2, 665/3.5=1 HG12 ILE 23 - HG3 GLN 89 lone 2 56 - 4 - 7569/4.9=1 HB3 ARG 66 - HG3 GLN 89 lone 2 54 - 4 - 7569/4.9=1 HB3 LEU 36 - HG3 GLN 89 lone 2 44 - 4 - HG LEU 55 - HG3 GLN 89 lone 1 47 - 2 - HB3 PRO 35 - HG3 GLN 89 lone 1 33 - 3 - Peak 2672 from cnoeabs.peaks (1.87, 2.20, 34.24 ppm; 3.26 A): 2 out of 22 assignments used, quality = 1.00: * HB3 GLN 96 + HG3 GLN 96 OK 100 100 - 100 - 3.0=100 HB2 GLN 89 + HG3 GLN 89 OK 51 51 - 100 - 3.0=100 HG3 PRO 35 - HG3 GLN 96 OK 41 81 - 51 - 1010=5, 1.8/1002=4...(31) HB2 GLN 89 - HG3 GLN 96 OK 40 97 - 42 - 3503/1.8=4, 2644/3.0=3...(21) HB3 GLN 96 - HG3 GLN 89 OK 24 56 - 44 - 2656=4, 2655/1.8=4...(20) HB VAL 103 - HG3 GLN 96 OK 17 100 - 17 - ~10728=5, ~11264=4...(4) HB VAL 76 - HG3 GLN 96 OK 16 82 - 20 - 9963/1.8=3, 2400/3.5=3...(9) HB3 LEU 12 - HG3 GLN 96 OK 13 99 - 13 - 2644/3.0=1, ~9880=1 HB2 GLU 110 - HG3 GLN 96 lone 7 94 - 8 - HB3 ARG 44 - HG3 GLN 89 poor 7 53 - 14 - 1.8/10897=2, ~10897=2 HB3 ARG 44 - HG3 GLN 96 lone 7 98 - 7 - 1.8/10897=1 HB VAL 76 - HG3 GLN 89 poor 4 40 - 11 - 9963/1.8=2, 3510/3.0=1 HB2 LEU 17 - HG3 GLN 96 lone 4 97 - 4 - HB3 LEU 12 - HG3 GLN 89 lone 3 54 - 6 - HG3 GLU 56 - HG3 GLN 96 lone 3 88 - 3 - HB2 GLU 110 - HG3 GLN 89 lone 2 48 - 5 - HB2 GLU 56 - HG3 GLN 96 lone 2 61 - 4 - HB2 LEU 17 - HG3 GLN 89 lone 1 51 - 2 - HG3 PRO 35 - HG3 GLN 89 lone 1 39 - 2 - HB VAL 103 - HG3 GLN 89 lone 1 56 - 1 - HG3 GLU 56 - HG3 GLN 89 lone 1 44 - 1 - HB2 GLU 56 - HG3 GLN 89 lone 0 28 - 1 - Peak 2673 from cnoeabs.peaks (2.27, 2.20, 34.24 ppm; 2.40 A): 2 out of 31 assignments used, quality = 1.00: * HG2 GLN 96 + HG3 GLN 96 OK 100 100 - 100 - 1.8=100 HG2 GLN 89 + HG3 GLN 89 OK 48 48 - 100 - 1.8=100 HG2 GLN 89 - HG3 GLN 96 OK 22 93 - 24 - 3.0/2672=1, 3.5/2677=1...(4) HG3 GLN 89 - HG3 GLN 96 OK 16 79 - 21 - 3.0/2672=1, 3.5/2677=1 HG2 GLN 96 - HG3 GLN 89 OK 11 56 - 19 - 3.5/2675=1, 3.0/2656=1...(6) HB2 GLN 86 - HG3 GLN 96 lone 8 100 - 8 - HB2 GLU 75 - HG3 GLN 96 lone 7 100 - 7 - HB3 GLU 75 - HG3 GLN 96 lone 7 100 - 7 - HG2 GLN 86 - HG3 GLN 96 lone 6 92 - 7 - HG3 GLU 54 - HG3 GLN 96 lone 6 100 - 6 - HB2 GLN 19 - HG3 GLN 96 lone 5 100 - 5 - HB2 GLN 19 - HG3 GLN 89 lone 4 56 - 8 - HG3 GLU 94 - HG3 GLN 96 lone 4 98 - 5 - HB2 GLN 86 - HG3 GLN 89 lone 4 56 - 8 - HG2 GLN 86 - HG3 GLN 89 lone 3 47 - 7 - HB3 GLN 72 - HG3 GLN 96 lone 3 98 - 3 - HB3 GLN 49 - HG3 GLN 96 lone 3 96 - 3 - HB3 GLN 49 - HG3 GLN 89 lone 2 51 - 5 - HG2 GLN 49 - HG3 GLN 89 lone 2 33 - 6 - HG2 GLN 49 - HG3 GLN 96 lone 2 71 - 2 - HG2 GLN 72 - HG3 GLN 96 lone 2 79 - 2 - HB2 GLU 75 - HG3 GLN 89 lone 1 56 - 2 - HB3 GLU 75 - HG3 GLN 89 lone 1 55 - 2 - HG2 GLU 101 - HG3 GLN 96 lone 1 95 - 1 - HG3 GLU 101 - HG3 GLN 96 lone 1 94 - 1 - HG3 GLU 94 - HG3 GLN 89 lone 1 53 - 2 - HG3 GLU 54 - HG3 GLN 89 lone 1 56 - 2 - HB3 GLN 72 - HG3 GLN 89 lone 0 52 - 1 - HG2 GLU 101 - HG3 GLN 89 lone 0 49 - 1 - HG3 GLU 101 - HG3 GLN 89 lone 0 48 - 1 - HG2 GLN 72 - HG3 GLN 89 lone 0 38 - 0 - Peak 2674 from cnoeabs.peaks (2.20, 2.20, 34.24 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 96 + HG3 GLN 96 OK 100 100 - 100 HG3 GLN 89 - HG3 GLN 89 OK 30 30 - 100 Peak 2675 from cnoeabs.peaks (7.92, 2.20, 34.24 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: * HE21 GLN 96 + HG3 GLN 96 OK 100 100 - 100 - 3.5=100 HE21 GLN 96 - HG3 GLN 89 OK 29 56 - 52 - 7220=6, 1.7/7228=5...(29) H VAL 76 - HG3 GLN 96 OK 16 85 - 19 - 7079/3.0=3, 7074/1.8=3...(8) H VAL 76 - HG3 GLN 89 lone 4 42 - 9 - 7079/3.0=2, 4.0/9963=1...(4) Peak 2676 from cnoeabs.peaks (7.64, 2.20, 34.24 ppm; 3.72 A): 1 out of 14 assignments used, quality = 1.00: * HE22 GLN 96 + HG3 GLN 96 OK 100 100 - 100 - 3.5=100 HD21 ASN 20 - HG3 GLN 96 OK 26 100 - 26 - 6249=4, 3.5/566=4...(11) H GLU 94 - HG3 GLN 96 OK 24 100 - 25 - 7186/4.8=8, 3.6/10689=5...(7) HE22 GLN 96 - HG3 GLN 89 OK 22 56 - 40 - 7228=6, 1.7/2675=5...(17) H GLU 54 - HG3 GLN 96 OK 21 100 - 21 - 9469/3.0=3, 3.0/10935=3...(9) H LYS 84 - HG3 GLN 96 lone 7 94 - 8 - 7201/4.8=1, 3.6/2670=1...(4) HE21 GLN 19 - HG3 GLN 96 lone 7 99 - 7 - 6249=1 HD21 ASN 20 - HG3 GLN 89 lone 5 55 - 9 - 6249=1, 3.5/566=1 H GLU 94 - HG3 GLN 89 lone 4 55 - 6 - 7184/1.8=1 HE21 GLN 19 - HG3 GLN 89 lone 3 54 - 6 - HD21 ASN 108 - HG3 GLN 96 lone 2 100 - 2 - H GLU 54 - HG3 GLN 89 lone 2 56 - 3 - H LYS 84 - HG3 GLN 89 lone 1 48 - 2 - HD21 ASN 108 - HG3 GLN 89 lone 0 56 - 1 - Peak 2677 from cnoeabs.peaks (7.43, 2.20, 34.24 ppm; 4.86 A): 3 out of 10 assignments used, quality = 1.00: * H GLY 97 + HG3 GLN 96 OK 99 100 - 99 - 4.9=99, 7231/4.8=20...(7) HE22 GLN 89 + HG3 GLN 96 OK 67 100 - 68 - 11185/3.0=8, 11186/3.0=7...(39) HE22 GLN 89 + HG3 GLN 89 OK 55 55 - 100 - 3.5=100 H GLY 97 - HG3 GLN 89 OK 16 56 - 29 - 4.1/2656=4, 4.1/2646=4...(11) HZ3 TRP 16 - HG3 GLN 96 lone 7 96 - 7 - 7213/4.8=2, 2639/4.2=1 H VAL 25 - HG3 GLN 96 lone 6 88 - 7 - 6306/3.0=1 HZ2 TRP 60 - HG3 GLN 96 lone 6 65 - 9 - 5.0/10964=2, 2.5/10965=1 HZ2 TRP 60 - HG3 GLN 89 poor 3 30 - 11 - ~11083=3, ~10832=2 HZ3 TRP 16 - HG3 GLN 89 lone 2 50 - 3 - H VAL 25 - HG3 GLN 89 lone 1 44 - 3 - Peak 2678 from cnoeabs.peaks (7.43, 3.67, 45.62 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * H GLY 97 + HA2 GLY 97 OK 100 100 - 100 - 3.0=100 HZ3 TRP 16 - HA2 GLY 97 poor 10 96 - 10 - 2682/1.8=3, 7243/3.6=2, ~10296=1 HE22 GLN 89 - HA2 GLY 97 lone 9 100 - 9 - 2682/1.8=3, 7243/3.6=1 HZ2 TRP 60 - HA2 GLY 97 lone 4 65 - 6 - 7243/3.6=2, ~10141=1, 2682/1.8=1 H VAL 25 - HA2 GLY 97 lone 3 88 - 4 - 7243/3.6=1 Peak 2679 from cnoeabs.peaks (3.67, 3.67, 45.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 97 + HA2 GLY 97 OK 100 100 - 100 Peak 2680 from cnoeabs.peaks (3.77, 3.67, 45.62 ppm; 2.92 A): 1 out of 8 assignments used, quality = 1.00: * HA3 GLY 97 + HA2 GLY 97 OK 100 100 - 100 - 1.8=100 HD3 PRO 35 - HA2 GLY 97 OK 29 95 - 30 - 7240/3.0=4, 974=3...(20) HB2 PHE 79 - HA2 GLY 97 OK 11 91 - 12 - 2505=2, 7240/3.0=1...(4) HB2 SER 34 - HA2 GLY 97 lone 8 79 - 10 - 952=2, 3.0/948=1, ~2683=1 HA TRP 80 - HA2 GLY 97 lone 4 100 - 4 - HB3 TRP 16 - HA2 GLY 97 lone 2 99 - 2 - HA ARG 44 - HA2 GLY 97 lone 2 100 - 2 - HA LYS 84 - HA2 GLY 97 lone 1 63 - 2 - Peak 2681 from cnoeabs.peaks (7.11, 3.67, 45.62 ppm; 4.47 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 98 + HA2 GLY 97 OK 100 100 - 100 - 3.6=100 QD PHE 40 - HA2 GLY 97 OK 15 94 - 16 - 7241/3.0=5, 2685/1.8=4...(5) HZ PHE 40 - HA2 GLY 97 OK 11 94 - 12 - 7241/3.0=3, 2685/1.8=3...(4) HD2 HIS 59 - HA2 GLY 97 lone 3 96 - 3 - HH2 TRP 48 - HA2 GLY 97 lone 2 75 - 3 - 7241/3.0=1 Peak 2682 from cnoeabs.peaks (7.43, 3.77, 45.62 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: * H GLY 97 + HA3 GLY 97 OK 100 100 - 100 - 3.0=100 HZ3 TRP 16 - HA3 GLY 97 lone 10 96 - 10 - 2678/1.8=3, 7243/3.6=2 HE22 GLN 89 - HA3 GLY 97 lone 9 100 - 9 - 2678/1.8=2, 7243/3.6=1 HZ2 TRP 60 - HA3 GLY 97 lone 4 65 - 6 - 7243/3.6=2, ~10141=1, 2678/1.8=1 H VAL 25 - HA3 GLY 97 lone 3 88 - 3 - 7243/3.6=1 Peak 2683 from cnoeabs.peaks (3.67, 3.77, 45.62 ppm; 2.94 A): 1 out of 11 assignments used, quality = 1.00: * HA2 GLY 97 + HA3 GLY 97 OK 100 100 - 100 - 1.8=100 HD2 PRO 35 - HA3 GLY 97 OK 23 77 - 30 - 967=4, ~2680=3...(14) HA GLN 96 - HA3 GLY 97 OK 13 77 - 17 - 7239/3.0=6, ~7231=4...(5) HB3 PHE 79 - HA3 GLY 97 OK 11 100 - 11 - 2513=1, ~2680=1, ~2505=1...(5) HB3 SER 34 - HA3 GLY 97 lone 9 98 - 10 - 955=1, 4.9/967=1, ~952=1 HA LEU 83 - HA3 GLY 97 lone 7 91 - 7 - HA GLU 63 - HA3 GLY 97 lone 2 99 - 2 - HA GLN 50 - HA3 GLY 97 lone 2 71 - 3 - 7244/3.6=1 HB3 SER 9 - HA3 GLY 97 lone 1 95 - 1 - HB2 SER 9 - HA3 GLY 97 lone 1 93 - 1 - HB3 SER 38 - HA3 GLY 97 lone 1 68 - 1 - Peak 2684 from cnoeabs.peaks (3.77, 3.77, 45.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 97 + HA3 GLY 97 OK 100 100 - 100 Peak 2685 from cnoeabs.peaks (7.11, 3.77, 45.62 ppm; 4.23 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 98 + HA3 GLY 97 OK 100 100 - 100 - 3.6=100 QD PHE 40 - HA3 GLY 97 OK 12 94 - 13 - 7241/3.0=4, 2681/1.8=4 HZ PHE 40 - HA3 GLY 97 lone 9 94 - 9 - 7241/3.0=3, 2681/1.8=3 HD2 HIS 59 - HA3 GLY 97 lone 2 96 - 2 - HH2 TRP 48 - HA3 GLY 97 lone 2 75 - 3 - 7241/3.0=1 Peak 2686 from cnoeabs.peaks (7.11, 3.81, 56.41 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 98 + HA LYS 98 OK 100 100 - 100 - 2.9=100 QD PHE 40 - HA LYS 98 OK 29 94 - 31 - 2706/3.0=6, 2696/3.0=6...(8) HZ PHE 40 - HA LYS 98 OK 23 94 - 24 - 2706/3.0=5, 2696/3.0=5...(8) HH2 TRP 48 - HA LYS 98 OK 17 75 - 22 - 2706/3.0=3, 2696/3.0=3...(10) HD2 HIS 59 - HA LYS 98 lone 4 96 - 4 - Peak 2687 from cnoeabs.peaks (3.81, 3.81, 56.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 98 + HA LYS 98 OK 100 100 - 100 Peak 2688 from cnoeabs.peaks (1.15, 3.81, 56.41 ppm; 3.17 A): 1 out of 11 assignments used, quality = 1.00: * HB2 LYS 98 + HA LYS 98 OK 100 100 - 100 - 3.0=100 HD3 LYS 98 - HA LYS 98 OK 37 71 - 52 - 4.9=26, 1.8/2737=6...(14) HG3 ARG 66 - HA LYS 98 OK 28 96 - 29 - 1.8/2689=6, 2747=3...(10) HG3 LYS 13 - HA LYS 98 OK 27 100 - 27 - 3.0/2689=4, 2708/3.0=3...(12) HG2 LYS 13 - HA LYS 98 OK 27 100 - 27 - 3.0/2689=4, 2708/3.0=3...(12) HG LEU 51 - HA LYS 98 OK 22 65 - 34 - 2.1/2691=5, 2.1/2692=4...(15) HD3 LYS 52 - HA LYS 98 OK 21 99 - 21 - 1563/3.7=2, 3.4/2691=2...(8) HB VAL 14 - HA LYS 98 OK 21 87 - 24 - 2.1/2691=3, 349/3.7=3...(13) HB2 LEU 12 - HA LYS 98 OK 13 70 - 19 - 3.1/8078=3, 8768/3.7=2...(7) QD1 LEU 36 - HA LYS 98 lone 8 100 - 7 - 8240/3.6=2 QG2 THR 5 - HA LYS 98 lone 2 98 - 2 - Peak 2689 from cnoeabs.peaks (1.31, 3.81, 56.41 ppm; 3.26 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 98 + HA LYS 98 OK 100 100 - 100 - 3.0=100 HG2 ARG 66 - HA LYS 98 OK 32 93 - 35 - 2699/3.0=6, 7248/2.9=4...(16) HB2 LYS 13 - HA LYS 98 OK 31 100 - 31 - 2699/3.0=5, 7248/2.9=4...(12) HG3 LYS 88 - HA LYS 98 lone 10 99 - 10 - 7248/2.9=1, 2699/3.0=1 HG2 LYS 58 - HA LYS 98 lone 6 79 - 8 - 7884/3.6=1 QB ALA 93 - HA LYS 98 lone 6 100 - 6 - 7248/2.9=1 HB ILE 61 - HA LYS 98 lone 5 63 - 7 - Peak 2690 from cnoeabs.peaks (0.25, 3.81, 56.41 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + HA LYS 98 OK 100 100 - 100 - 3.7=100 QG1 VAL 102 + HA LYS 98 OK 53 87 - 61 - 2700/3.0=13, 2710/3.0=13...(14) Peak 2691 from cnoeabs.peaks (0.47, 3.81, 56.41 ppm; 4.21 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 98 + HA LYS 98 OK 100 100 - 100 - 3.7=100 QD2 LEU 51 + HA LYS 98 OK 65 100 - 65 - 2711/3.0=8, 10424=7...(25) QG2 VAL 14 - HA LYS 98 OK 41 82 - 49 - 8095/3.7=12, 2711/3.0=6...(17) HB2 LYS 52 - HA LYS 98 OK 38 100 - 38 - 2701/3.0=5, 2711/3.0=5...(13) HG12 ILE 77 - HA LYS 98 OK 12 85 - 14 - 2.1/9978=3, 2701/3.0=1...(5) QD2 LEU 15 - HA LYS 98 OK 11 70 - 16 - 2.1/8830=2, 2711/3.0=2...(8) Peak 2692 from cnoeabs.peaks (0.87, 3.81, 56.41 ppm; 4.05 A): 3 out of 17 assignments used, quality = 0.95: * HD2 LYS 98 + HA LYS 98 OK 82 100 - 82 - 4.9=55, 1.8/2747=13...(17) QD1 LEU 51 + HA LYS 98 OK 58 99 - 59 - 2.1/2691=8, 2.1/2693=6...(23) QG2 VAL 102 + HA LYS 98 OK 40 81 - 50 - 2.1/2690=11, 10711=7...(14) QD1 LEU 12 - HA LYS 98 OK 27 91 - 30 - 2.1/8078=5, 8069=3...(12) QG1 VAL 103 - HA LYS 98 OK 21 100 - 21 - 10226/3.7=4, 10716/3.0=3...(11) QG2 VAL 103 - HA LYS 98 OK 18 81 - 23 - 10226/3.7=7, 10719/3.0=2...(9) QG2 VAL 25 - HA LYS 98 OK 15 92 - 17 - 2.1/8953=4, 8069=2...(6) HB2 LYS 84 - HA LYS 98 OK 14 79 - 18 - 1.8/3228=2, 3217=1...(5) HG LEU 15 - HA LYS 98 OK 12 84 - 14 - 2.1/8830=2, 2.1/8099=2...(4) QD2 LEU 17 - HA LYS 98 OK 11 87 - 12 - 10303/3.7=2, 10711=1 QG2 ILE 11 - HA LYS 98 lone 9 96 - 9 - 8053/3.0=1, 2.9/8919=1 QG1 VAL 69 - HA LYS 98 lone 8 85 - 10 - ~10473=2, 2712/3.0=1, 2722/3.7=1 QD1 LEU 17 - HA LYS 98 lone 7 75 - 9 - 2.1/10711=1 QG1 VAL 6 - HA LYS 98 lone 5 87 - 6 - QG2 VAL 6 - HA LYS 98 lone 5 79 - 6 - QD1 LEU 109 - HA LYS 98 lone 3 84 - 4 - QG2 ILE 67 - HA LYS 98 lone 3 71 - 4 - Peak 2693 from cnoeabs.peaks (1.11, 3.81, 56.41 ppm; 3.27 A): 4 out of 11 assignments used, quality = 0.96: HB2 LYS 98 + HA LYS 98 OK 71 71 - 100 - 3.0=100 * HD3 LYS 98 + HA LYS 98 OK 56 100 - 56 - 4.9=29, 2749/3.0=7...(14) HB2 LEU 51 + HA LYS 98 OK 43 99 - 44 - 1455/3.7=4, 3.1/2691=4...(20) HG LEU 51 + HA LYS 98 OK 39 100 - 39 - 2.1/2691=5, 1471/3.7=4...(17) HG3 ARG 66 - HA LYS 98 OK 29 94 - 31 - 1.8/2689=6, 2747=4...(13) HB VAL 14 - HA LYS 98 OK 26 99 - 27 - 349/3.7=4, 8809/3.7=3...(13) HG2 LYS 13 - HA LYS 98 OK 18 68 - 26 - 3.0/2689=4, 2713/3.0=2...(14) HG3 LYS 13 - HA LYS 98 OK 18 68 - 26 - 3.0/2689=4, 2713/3.0=2...(14) QD1 LEU 36 - HA LYS 98 lone 4 65 - 6 - 8240/3.6=1 QG2 THR 8 - HA LYS 98 lone 2 77 - 3 - 8024/3.6=1 QG2 THR 5 - HA LYS 98 lone 2 92 - 2 - Peak 2696 from cnoeabs.peaks (7.11, 1.15, 32.12 ppm; 3.38 A): 4 out of 5 assignments used, quality = 0.93: * H LYS 98 + HB2 LYS 98 OK 81 100 - 81 - 3.8=68, 7248/1.8=20...(10) QD PHE 40 + HB2 LYS 98 OK 33 94 - 36 - 2706/1.8=8, 10759/3.0=4...(13) HZ PHE 40 + HB2 LYS 98 OK 28 94 - 29 - 2706/1.8=6, 2686/3.0=3...(13) HH2 TRP 48 + HB2 LYS 98 OK 17 75 - 23 - 2706/1.8=4, 9333=2...(11) HD2 HIS 59 - HB2 LYS 98 lone 4 96 - 4 - Peak 2697 from cnoeabs.peaks (3.81, 1.15, 32.12 ppm; 3.27 A): 1 out of 9 assignments used, quality = 1.00: * HA LYS 98 + HB2 LYS 98 OK 100 100 - 100 - 3.0=100 HB2 SER 105 - HB2 LYS 98 OK 28 100 - 29 - 2707/1.8=5, 2747/3.5=3...(14) HB3 SER 105 - HB2 LYS 98 OK 28 100 - 29 - 2707/1.8=5, 2747/3.5=3...(14) HA ALA 73 - HB2 LYS 98 OK 26 100 - 26 - 2707/1.8=4, 9903/3.0=4...(9) HA LYS 84 - HB2 LYS 98 OK 19 100 - 19 - 2707/1.8=3, 2747/3.5=2...(6) HB2 PHE 79 - HB2 LYS 98 OK 14 90 - 16 - 2707/1.8=2, 2747/3.5=1...(8) HB3 TRP 16 - HB2 LYS 98 lone 4 71 - 5 - HA3 GLY 32 - HB2 LYS 98 lone 2 88 - 2 - HB3 SER 107 - HB2 LYS 98 lone 1 63 - 1 - Peak 2698 from cnoeabs.peaks (1.15, 1.15, 32.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 98 + HB2 LYS 98 OK 100 100 - 100 Peak 2699 from cnoeabs.peaks (1.31, 1.15, 32.12 ppm; 2.78 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 98 + HB2 LYS 98 OK 100 100 - 100 - 1.8=100 HG2 ARG 66 - HB2 LYS 98 OK 39 93 - 42 - 2057=4, 3.8/10152=3...(20) HB2 LYS 13 - HB2 LYS 98 OK 33 100 - 33 - 257=3, 2689/3.0=3...(11) HG3 LYS 88 - HB2 LYS 98 lone 8 99 - 8 - HG2 LYS 58 - HB2 LYS 98 lone 7 79 - 8 - HB ILE 61 - HB2 LYS 98 lone 6 63 - 9 - 2.1/8369=1, 3.2/8376=1 QB ALA 93 - HB2 LYS 98 lone 5 100 - 5 - Peak 2700 from cnoeabs.peaks (0.25, 1.15, 32.12 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + HB2 LYS 98 OK 100 100 - 100 - 3.0=100 QG1 VAL 102 + HB2 LYS 98 OK 63 87 - 73 - 2710/1.8=15, 2730/3.0=12...(26) Peak 2701 from cnoeabs.peaks (0.47, 1.15, 32.12 ppm; 4.37 A): 4 out of 6 assignments used, quality = 1.00: * HG3 LYS 98 + HB2 LYS 98 OK 100 100 - 100 - 3.0=100 QD2 LEU 51 + HB2 LYS 98 OK 82 100 - 82 - 2711/1.8=11, 3.9/10152=9...(42) QG2 VAL 14 + HB2 LYS 98 OK 62 82 - 76 - 8095/3.0=15, ~10853=8...(36) HB2 LYS 52 + HB2 LYS 98 OK 62 100 - 62 - 2711/1.8=7, 1512=7...(27) QD2 LEU 15 - HB2 LYS 98 OK 20 70 - 28 - 2711/1.8=2, 2721/3.0=2...(9) HG12 ILE 77 - HB2 LYS 98 OK 16 85 - 18 - ~9978=2, 2711/1.8=2...(6) Peak 2702 from cnoeabs.peaks (0.87, 1.15, 32.12 ppm; 6.00 A): 6 out of 17 assignments used, quality = 1.00: * HD2 LYS 98 + HB2 LYS 98 OK 100 100 - 100 - 3.5=100 QD1 LEU 51 + HB2 LYS 98 OK 92 99 - 93 - 3.9/10152=15...(41) QG2 VAL 102 + HB2 LYS 98 OK 71 81 - 88 - 2.1/2700=19, ~2710=16...(26) QD1 LEU 12 + HB2 LYS 98 OK 66 91 - 73 - ~8769=8, ~8768=8...(32) QG1 VAL 103 + HB2 LYS 98 OK 58 100 - 59 - ~10226=12, 10226/3.0=7...(25) QG2 VAL 103 + HB2 LYS 98 OK 48 81 - 59 - 10226/3.0=12, ~10226=6...(26) QG2 VAL 25 - HB2 LYS 98 OK 39 92 - 42 - ~8953=5, 3.2/8942=4...(18) HG LEU 15 - HB2 LYS 98 OK 36 84 - 43 - 2.1/2701=3, ~2711=2...(24) QG1 VAL 69 - HB2 LYS 98 OK 36 85 - 42 - ~11169=5, ~10474=4...(19) HB2 LYS 84 - HB2 LYS 98 OK 30 79 - 38 - 3.0/2697=4, ~2707=4...(15) QD2 LEU 17 - HB2 LYS 98 OK 26 87 - 30 - 10303/3.0=3, ~8771=2...(9) QG2 ILE 11 - HB2 LYS 98 OK 22 96 - 23 - 2.1/8757=2, 8053/1.8=2...(7) QD1 LEU 17 - HB2 LYS 98 OK 22 75 - 29 - ~10303=3, ~8771=2...(14) QG1 VAL 6 - HB2 LYS 98 OK 18 87 - 20 - ~8666=2, 4.0/6029=1...(5) QG2 VAL 6 - HB2 LYS 98 OK 16 79 - 20 - ~8666=2, 4.0/6029=1...(5) QG2 ILE 67 - HB2 LYS 98 OK 14 71 - 20 - ~11166=2, 4.0/6877=2...(5) QD1 LEU 109 - HB2 LYS 98 poor 9 84 - 10 - Peak 2703 from cnoeabs.peaks (1.11, 1.15, 32.12 ppm; diagonal): 1 out of 1 assignment used, quality = 0.71: HB2 LYS 98 + HB2 LYS 98 OK 71 71 - 100 Reference assignment not found: HD3 LYS 98 - HB2 LYS 98 Peak 2706 from cnoeabs.peaks (7.11, 1.31, 32.12 ppm; 3.22 A): 4 out of 5 assignments used, quality = 0.88: * H LYS 98 + HB3 LYS 98 OK 74 100 - 74 - 3.8=59, 2696/1.8=16...(9) QD PHE 40 + HB3 LYS 98 OK 30 94 - 32 - 2696/1.8=7, 10759/3.0=4...(11) HZ PHE 40 + HB3 LYS 98 OK 25 94 - 26 - 2696/1.8=5, 2686/3.0=3...(11) HH2 TRP 48 + HB3 LYS 98 OK 16 75 - 21 - 2696/1.8=3, 2686/3.0=2...(11) HD2 HIS 59 - HB3 LYS 98 lone 3 96 - 3 - Peak 2707 from cnoeabs.peaks (3.81, 1.31, 32.12 ppm; 3.14 A): 1 out of 9 assignments used, quality = 1.00: * HA LYS 98 + HB3 LYS 98 OK 100 100 - 100 - 3.0=100 HB2 SER 105 - HB3 LYS 98 OK 26 100 - 26 - 2697/1.8=4, 2747/3.5=3...(12) HB3 SER 105 - HB3 LYS 98 OK 26 100 - 26 - 2697/1.8=4, 2747/3.5=3...(12) HA ALA 73 - HB3 LYS 98 OK 23 100 - 23 - 2697/1.8=4, 9903/3.0=3...(9) HA LYS 84 - HB3 LYS 98 OK 18 100 - 18 - 2697/1.8=3, 2747/3.5=2...(6) HB2 PHE 79 - HB3 LYS 98 OK 13 90 - 14 - 2697/1.8=2, 2747/3.5=1...(8) HB3 TRP 16 - HB3 LYS 98 lone 3 71 - 4 - HA3 GLY 32 - HB3 LYS 98 lone 2 88 - 2 - HB3 SER 107 - HB3 LYS 98 lone 1 63 - 1 - Peak 2708 from cnoeabs.peaks (1.15, 1.31, 32.12 ppm; 2.67 A): 1 out of 11 assignments used, quality = 1.00: * HB2 LYS 98 + HB3 LYS 98 OK 100 100 - 100 - 1.8=100 HD3 LYS 98 - HB3 LYS 98 OK 39 71 - 55 - 3.5=44, 2747/3.0=3...(7) HG3 LYS 13 - HB3 LYS 98 OK 34 100 - 34 - 3.0/265=3, 287=3...(14) HG2 LYS 13 - HB3 LYS 98 OK 34 100 - 34 - 3.0/265=3, 276=3...(14) HG3 ARG 66 - HB3 LYS 98 OK 30 96 - 31 - ~2699=3, 2065=3...(16) HB VAL 14 - HB3 LYS 98 OK 27 87 - 31 - ~8095=3, 2.1/2711=3...(15) HG LEU 51 - HB3 LYS 98 OK 24 65 - 37 - 2.1/2711=4, 4.3/10154=3...(17) HD3 LYS 52 - HB3 LYS 98 OK 21 99 - 21 - 1563/3.0=2, 3.4/2711=2...(7) HB2 LEU 12 - HB3 LYS 98 OK 14 70 - 21 - 10839/3.5=2, 8768/3.0=2...(5) QD1 LEU 36 - HB3 LYS 98 lone 7 100 - 7 - 8240/4.2=1 QG2 THR 5 - HB3 LYS 98 lone 2 98 - 2 - Peak 2709 from cnoeabs.peaks (1.31, 1.31, 32.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 98 + HB3 LYS 98 OK 100 100 - 100 Peak 2710 from cnoeabs.peaks (0.25, 1.31, 32.12 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + HB3 LYS 98 OK 100 100 - 100 - 3.0=100 QG1 VAL 102 + HB3 LYS 98 OK 56 87 - 64 - 2700/1.8=13, 2730/3.0=11...(24) Peak 2711 from cnoeabs.peaks (0.47, 1.31, 32.12 ppm; 3.91 A): 4 out of 6 assignments used, quality = 1.00: * HG3 LYS 98 + HB3 LYS 98 OK 100 100 - 100 - 3.0=100 QD2 LEU 51 + HB3 LYS 98 OK 74 100 - 74 - 2721/3.0=8, 2701/1.8=8...(40) QG2 VAL 14 + HB3 LYS 98 OK 54 82 - 65 - 8095/3.0=13, ~10853=7...(33) HB2 LYS 52 + HB3 LYS 98 OK 45 100 - 45 - 2701/1.8=6, 2721/3.0=4...(18) QD2 LEU 15 - HB3 LYS 98 OK 15 70 - 22 - 2701/1.8=2, 2721/3.0=2...(7) HG12 ILE 77 - HB3 LYS 98 OK 12 85 - 14 - ~9978=1, 2701/1.8=1...(4) Peak 2712 from cnoeabs.peaks (0.87, 1.31, 32.12 ppm; 4.25 A): 4 out of 17 assignments used, quality = 1.00: * HD2 LYS 98 + HB3 LYS 98 OK 100 100 - 100 - 3.5=100 QD1 LEU 51 + HB3 LYS 98 OK 77 99 - 78 - 2.1/2711=10, 3.9/10154=9...(38) QG2 VAL 102 + HB3 LYS 98 OK 56 81 - 70 - 2.1/2710=15, ~2700=10...(21) QD1 LEU 12 + HB3 LYS 98 OK 45 91 - 50 - ~8073=4, ~8769=4...(21) QG1 VAL 103 - HB3 LYS 98 OK 39 100 - 40 - ~10226=6, 10716=5...(16) QG2 VAL 103 - HB3 LYS 98 OK 33 81 - 41 - 10226/3.0=9, 2.1/10716=4...(18) QG2 VAL 25 - HB3 LYS 98 OK 23 92 - 25 - ~8953=2, ~8948=2...(11) QG1 VAL 69 - HB3 LYS 98 OK 21 85 - 24 - ~11169=3, ~10473=2...(10) HG LEU 15 - HB3 LYS 98 OK 21 84 - 25 - 2.1/2711=2, ~2701=1...(7) HB2 LYS 84 - HB3 LYS 98 OK 18 79 - 23 - 3.0/2707=3, ~2697=2...(9) QD2 LEU 17 - HB3 LYS 98 OK 15 87 - 18 - 10303/3.0=2, 2892/3.0=1 QG2 ILE 11 - HB3 LYS 98 OK 13 96 - 13 - 8053=1, ~8757=1 QD1 LEU 17 - HB3 LYS 98 OK 12 75 - 16 - ~10303=2 QG1 VAL 6 - HB3 LYS 98 poor 10 87 - 11 - 10716=1 QG2 VAL 6 - HB3 LYS 98 poor 9 79 - 11 - QG2 ILE 67 - HB3 LYS 98 poor 8 71 - 10 - 3.1/11166=2, 4.0/6876=2, ~8428=1 QD1 LEU 109 - HB3 LYS 98 lone 5 84 - 6 - Peak 2713 from cnoeabs.peaks (1.11, 1.31, 32.12 ppm; 2.90 A): 4 out of 11 assignments used, quality = 0.97: HB2 LYS 98 + HB3 LYS 98 OK 71 71 - 100 - 1.8=100 * HD3 LYS 98 + HB3 LYS 98 OK 68 100 - 68 - 3.5=57, 2747/3.0=6...(7) HB2 LEU 51 + HB3 LYS 98 OK 48 99 - 49 - 3.0/10154=5, 1455/3.0=4...(19) HG LEU 51 + HB3 LYS 98 OK 46 100 - 46 - 2.1/2711=5, 1471/3.0=4...(23) HB VAL 14 - HB3 LYS 98 OK 38 99 - 38 - ~8095=4, 2.1/2711=3...(19) HG3 ARG 66 - HB3 LYS 98 OK 35 94 - 37 - ~2699=4, 2065=4...(20) HG2 LYS 13 - HB3 LYS 98 OK 25 68 - 37 - 3.0/265=4, 1.8/287=3...(19) HG3 LYS 13 - HB3 LYS 98 OK 25 68 - 37 - 3.0/265=4, 1.8/287=3...(19) QD1 LEU 36 - HB3 LYS 98 lone 4 65 - 6 - QG2 THR 5 - HB3 LYS 98 lone 2 92 - 2 - QG2 THR 8 - HB3 LYS 98 lone 2 77 - 2 - Peak 2714 from cnoeabs.peaks (2.44, 1.31, 32.12 ppm; 5.85 A): 2 out of 7 assignments used, quality = 1.00: * HE2 LYS 98 + HB3 LYS 98 OK 100 100 - 100 - 5.2=100 HE3 LYS 98 + HB3 LYS 98 OK 100 100 - 100 - 5.2=100 HB2 ASP 65 - HB3 LYS 98 OK 23 98 - 24 - 4.6/6861=5, 2744/3.5=3...(9) HG3 GLN 49 - HB3 LYS 98 OK 23 99 - 23 - 4.0/10154=5, ~9377=3...(9) HB3 ASN 20 - HB3 LYS 98 OK 12 100 - 11 - 8596/3.5=3, 2724/3.0=2...(5) HG2 GLN 19 - HB3 LYS 98 lone 7 95 - 7 - 5.0/10145=1 HB2 ASP 53 - HB3 LYS 98 lone 2 63 - 4 - Peak 2716 from cnoeabs.peaks (7.11, 0.25, 23.77 ppm; 5.31 A): 3 out of 5 assignments used, quality = 1.00: * H LYS 98 + HG2 LYS 98 OK 100 100 - 100 - 4.9=100 QD PHE 40 + HG2 LYS 98 OK 58 94 - 62 - 10759/1.8=12...(17) HZ PHE 40 + HG2 LYS 98 OK 51 94 - 54 - 2726/1.8=8, 2706/3.0=8...(16) HH2 TRP 48 - HG2 LYS 98 OK 34 75 - 46 - 9333/3.0=6, 2706/3.0=5...(17) HD2 HIS 59 - HG2 LYS 98 lone 8 96 - 8 - 2726/1.8=1, 7881/4.8=1...(5) Peak 2717 from cnoeabs.peaks (3.81, 0.25, 23.77 ppm; 4.33 A): 4 out of 9 assignments used, quality = 1.00: * HA LYS 98 + HG2 LYS 98 OK 100 100 - 100 - 3.7=100 HB2 SER 105 + HG2 LYS 98 OK 46 100 - 47 - 2747/3.0=6, 2737/3.0=5...(17) HB3 SER 105 + HG2 LYS 98 OK 46 100 - 47 - 2747/3.0=6, 2737/3.0=5...(17) HA ALA 73 + HG2 LYS 98 OK 46 100 - 46 - 8491/1.8=7, 9903=6...(16) HA LYS 84 - HG2 LYS 98 OK 31 100 - 31 - 2747/3.0=4, 2737/3.0=4...(12) HB2 PHE 79 - HG2 LYS 98 OK 22 90 - 25 - ~10700=3, 2697/3.0=3...(11) HB3 TRP 16 - HG2 LYS 98 lone 6 71 - 8 - 7882/4.8=1 HA3 GLY 32 - HG2 LYS 98 lone 4 88 - 4 - HB3 SER 107 - HG2 LYS 98 lone 2 63 - 3 - Peak 2718 from cnoeabs.peaks (1.15, 0.25, 23.77 ppm; 3.72 A): 6 out of 11 assignments used, quality = 1.00: * HB2 LYS 98 + HG2 LYS 98 OK 100 100 - 100 - 3.0=100 HD3 LYS 98 + HG2 LYS 98 OK 71 71 - 100 - 3.0=100 HB VAL 14 + HG2 LYS 98 OK 53 87 - 61 - 2.1/8095=18...(22) HG2 LYS 13 + HG2 LYS 98 OK 50 100 - 50 - 3.0/2719=5, 2708/3.0=4...(30) HG3 LYS 13 + HG2 LYS 98 OK 50 100 - 50 - 3.0/2719=5, 2708/3.0=4...(30) HG3 ARG 66 + HG2 LYS 98 OK 47 96 - 48 - 1.8/2719=7, ~2729=4...(23) HG LEU 51 - HG2 LYS 98 OK 40 65 - 62 - 2.1/2721=9, 1471/1.8=6...(30) HD3 LYS 52 - HG2 LYS 98 OK 40 99 - 41 - 1563/1.8=5, 3.4/2721=4...(22) HB2 LEU 12 - HG2 LYS 98 OK 29 70 - 41 - 8768/1.8=5, 10839/3.0=4...(15) QD1 LEU 36 - HG2 LYS 98 OK 10 100 - 10 - 8240/4.8=2 QG2 THR 5 - HG2 LYS 98 lone 4 98 - 4 - Peak 2719 from cnoeabs.peaks (1.31, 0.25, 23.77 ppm; 3.97 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LYS 98 + HG2 LYS 98 OK 100 100 - 100 - 3.0=100 HG2 ARG 66 + HG2 LYS 98 OK 54 93 - 58 - 2699/3.0=8, 2729/1.8=7...(30) HB2 LYS 13 + HG2 LYS 98 OK 51 100 - 51 - 2729/1.8=7, 2699/3.0=7...(24) HG3 LYS 88 - HG2 LYS 98 OK 15 99 - 15 - 2729/1.8=2, 2699/3.0=2...(5) HG2 LYS 58 - HG2 LYS 98 OK 10 79 - 13 - 2729/1.8=1, 2699/3.0=1...(5) QB ALA 93 - HG2 LYS 98 lone 9 100 - 8 - 2729/1.8=1, 7248/4.9=1 HB ILE 61 - HG2 LYS 98 poor 8 63 - 13 - ~8369=1, 2739/3.0=1...(5) Peak 2720 from cnoeabs.peaks (0.25, 0.25, 23.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 98 + HG2 LYS 98 OK 100 100 - 100 Peak 2721 from cnoeabs.peaks (0.47, 0.25, 23.77 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 98 + HG2 LYS 98 OK 100 100 - 100 - 1.8=100 QD2 LEU 51 + HG2 LYS 98 OK 51 100 - 51 - 1476/3.0=4, 2711/3.0=4...(26) QG2 VAL 14 - HG2 LYS 98 OK 43 82 - 52 - 8095=17, 2.1/10853=7...(20) HB2 LYS 52 - HG2 LYS 98 OK 28 100 - 28 - 2711/3.0=3, 2701/3.0=3...(13) QD2 LEU 15 - HG2 LYS 98 poor 10 70 - 14 - 2730=2 HG12 ILE 77 - HG2 LYS 98 lone 7 85 - 8 - Peak 2722 from cnoeabs.peaks (0.87, 0.25, 23.77 ppm; 3.85 A): 3 out of 17 assignments used, quality = 1.00: * HD2 LYS 98 + HG2 LYS 98 OK 100 100 - 100 - 3.0=100 QD1 LEU 51 + HG2 LYS 98 OK 70 99 - 71 - 2.1/2721=9, ~1471=6...(34) QG2 VAL 102 + HG2 LYS 98 OK 54 81 - 67 - ~8527=9, 10303/1.8=9...(26) QD1 LEU 12 - HG2 LYS 98 OK 42 91 - 46 - 3.1/8769=5, 2.1/8073=5...(16) QG1 VAL 103 - HG2 LYS 98 OK 40 100 - 40 - 2.1/10226=11, 10226=7...(13) QG2 VAL 103 - HG2 LYS 98 OK 33 81 - 41 - 10226=12, 2.1/10226=6...(17) QG2 VAL 25 - HG2 LYS 98 OK 20 92 - 22 - ~8948=2, 2.1/10853=2...(8) QG1 VAL 69 - HG2 LYS 98 OK 18 85 - 21 - ~11169=4, ~10474=2...(8) HG LEU 15 - HG2 LYS 98 OK 17 84 - 21 - 2.1/2721=2, 394/1.8=1...(6) QD2 LEU 17 - HG2 LYS 98 OK 16 87 - 18 - 10303/1.8=3, 2892=1 HB2 LYS 84 - HG2 LYS 98 OK 14 79 - 18 - 3.0/2717=3, ~2727=1...(6) QD1 LEU 17 - HG2 LYS 98 OK 12 75 - 15 - ~10303=2, 2.1/2892=1 QG2 ILE 11 - HG2 LYS 98 OK 10 96 - 11 - 8053/3.0=1 QG1 VAL 6 - HG2 LYS 98 lone 8 87 - 9 - QG2 VAL 6 - HG2 LYS 98 lone 7 79 - 8 - QG2 ILE 67 - HG2 LYS 98 lone 4 71 - 6 - QD1 LEU 109 - HG2 LYS 98 lone 4 84 - 5 - Peak 2723 from cnoeabs.peaks (1.11, 0.25, 23.77 ppm; 3.75 A): 6 out of 11 assignments used, quality = 1.00: * HD3 LYS 98 + HG2 LYS 98 OK 100 100 - 100 - 3.0=100 HB2 LYS 98 + HG2 LYS 98 OK 71 71 - 100 - 3.0=100 HB2 LEU 51 + HG2 LYS 98 OK 71 99 - 72 - 1455/1.8=9, 3.1/2721=7...(43) HG LEU 51 + HG2 LYS 98 OK 67 100 - 67 - 1471/1.8=9, 2.1/2721=9...(33) HB VAL 14 + HG2 LYS 98 OK 62 99 - 63 - 2.1/8095=18...(24) HG3 ARG 66 + HG2 LYS 98 OK 47 94 - 50 - 1.8/2719=7, 2750=6...(25) HG2 LYS 13 - HG2 LYS 98 OK 32 68 - 48 - 3.0/2719=6, ~2729=3...(28) HG3 LYS 13 - HG2 LYS 98 OK 32 68 - 48 - 3.0/2719=6, ~2729=3...(28) QD1 LEU 36 - HG2 LYS 98 lone 5 65 - 8 - 8240/4.8=1 QG2 THR 5 - HG2 LYS 98 lone 4 92 - 4 - QG2 THR 8 - HG2 LYS 98 lone 4 77 - 5 - 8024/4.8=1 Peak 2724 from cnoeabs.peaks (2.44, 0.25, 23.77 ppm; 4.12 A): 2 out of 7 assignments used, quality = 1.00: * HE2 LYS 98 + HG2 LYS 98 OK 100 100 - 100 - 3.6=100 HE3 LYS 98 + HG2 LYS 98 OK 100 100 - 100 - 3.6=100 HB2 ASP 65 - HG2 LYS 98 OK 13 98 - 13 - 2744/3.0=2, 2734/1.8=2...(6) HG3 GLN 49 - HG2 LYS 98 lone 9 99 - 9 - 2744/3.0=2, 2734/1.8=2...(4) HB3 ASN 20 - HG2 LYS 98 lone 8 100 - 8 - 8596/3.0=2, 2734/1.8=1 HG2 GLN 19 - HG2 LYS 98 lone 3 95 - 4 - HB2 ASP 53 - HG2 LYS 98 lone 1 63 - 2 - Peak 2725 from cnoeabs.peaks (2.44, 0.25, 23.77 ppm; 4.12 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 98 + HG2 LYS 98 OK 100 100 - 100 - 3.6=100 HE2 LYS 98 + HG2 LYS 98 OK 100 100 - 100 - 3.6=100 HE3 LYS 13 - HG2 LYS 98 OK 20 61 - 33 - 4.9/2719=4, ~320=4...(14) HB2 ASP 65 - HG2 LYS 98 OK 13 99 - 13 - 2744/3.0=2, 2734/1.8=2...(6) HG3 GLN 49 - HG2 LYS 98 lone 9 100 - 9 - 2744/3.0=2, 2734/1.8=2...(4) HB3 ASN 20 - HG2 LYS 98 lone 8 100 - 8 - 8596/3.0=2, 2734/1.8=1 HG2 GLN 19 - HG2 LYS 98 lone 3 92 - 4 - HB2 ASP 53 - HG2 LYS 98 lone 1 70 - 2 - Peak 2726 from cnoeabs.peaks (7.11, 0.47, 23.77 ppm; 5.35 A): 3 out of 10 assignments used, quality = 1.00: * H LYS 98 + HG3 LYS 98 OK 100 100 - 100 - 4.9=100 QD PHE 40 + HG3 LYS 98 OK 66 94 - 70 - 10759=12, 2706/3.0=10...(22) HZ PHE 40 + HG3 LYS 98 OK 60 94 - 64 - 3.8/10759=9, 2716/1.8=8...(19) HH2 TRP 48 - HG3 LYS 98 OK 37 75 - 49 - 2716/1.8=6, 9333/3.0=6...(17) HD2 HIS 59 - HG3 LYS 98 lone 9 96 - 9 - 2716/1.8=1, 7881/4.8=1...(5) H LYS 98 - QD2 LEU 15 poor 8 38 - 20 - 7250=2, 3.8/2701=2...(9) HH2 TRP 48 - QD2 LEU 15 poor 6 23 - 24 - ~8102=3, 10823/3.1=3...(8) QD PHE 40 - QD2 LEU 15 poor 5 32 - 15 - 10759=2, 9220/2.1=2 HZ PHE 40 - QD2 LEU 15 poor 4 32 - 12 - 10768/2.1=1, 10893/3.1=1 HD2 HIS 59 - QD2 LEU 15 lone 1 33 - 2 - Peak 2727 from cnoeabs.peaks (3.81, 0.47, 23.77 ppm; 3.76 A): 1 out of 18 assignments used, quality = 1.00: * HA LYS 98 + HG3 LYS 98 OK 100 100 - 100 - 3.7=100 HA ALA 73 - HG3 LYS 98 OK 40 100 - 40 - 9903/1.8=6, 2.1/8495=6...(13) HB2 SER 105 - HG3 LYS 98 OK 39 100 - 39 - 2747/3.0=5, 2717/1.8=4...(17) HB3 SER 105 - HG3 LYS 98 OK 39 100 - 39 - 2747/3.0=5, 2717/1.8=4...(17) HA LYS 84 - HG3 LYS 98 OK 26 100 - 26 - 2717/1.8=3, 2747/3.0=3...(11) HB2 SER 105 - QD2 LEU 15 OK 22 38 - 57 - 8535/2.1=12, 10251=10...(13) HB3 SER 105 - QD2 LEU 15 OK 22 38 - 57 - 8535/2.1=12, 10251=10...(13) HB2 PHE 79 - HG3 LYS 98 OK 17 90 - 19 - 2717/1.8=2, ~10700=2...(8) HA LYS 84 - QD2 LEU 15 poor 8 37 - 21 - 8830/2.1=4, 3207/2.1=3...(7) HA LYS 98 - QD2 LEU 15 poor 5 38 - 14 - 8830/2.1=2, 2691=2...(6) HB3 TRP 16 - HG3 LYS 98 lone 5 71 - 7 - 7882/4.8=1 HA ALA 73 - QD2 LEU 15 poor 5 38 - 12 - 2.1/8495=2, 8830/2.1=2...(4) HA3 GLY 32 - HG3 LYS 98 lone 3 88 - 3 - HB3 TRP 16 - QD2 LEU 15 poor 2 22 - 11 - ~8832=2, ~8833=2...(5) HB2 PHE 79 - QD2 LEU 15 lone 2 30 - 7 - 2509/4.8=2, 6166/4.9=2 HB3 SER 107 - HG3 LYS 98 lone 1 63 - 2 - HA3 GLY 32 - QD2 LEU 15 lone 0 29 - 1 - HB3 SER 107 - QD2 LEU 15 lone 0 19 - 1 - Peak 2728 from cnoeabs.peaks (1.15, 0.47, 23.77 ppm; 3.63 A): 5 out of 22 assignments used, quality = 1.00: * HB2 LYS 98 + HG3 LYS 98 OK 100 100 - 100 - 3.0=100 HD3 LYS 98 + HG3 LYS 98 OK 71 71 - 100 - 3.0=100 HB VAL 14 + HG3 LYS 98 OK 52 87 - 60 - ~8095=11, ~10853=8...(22) HG2 LYS 13 + HG3 LYS 98 OK 50 100 - 51 - 3.0/2729=5, 2708/3.0=4...(30) HG3 LYS 13 + HG3 LYS 98 OK 50 100 - 51 - 3.0/2729=5, 2708/3.0=4...(30) HG3 ARG 66 - HG3 LYS 98 OK 45 96 - 47 - 1.8/2729=6, ~2719=5...(22) HD3 LYS 52 - HG3 LYS 98 OK 44 99 - 45 - 1563=6, 1.8/1552=4...(24) HG LEU 51 - HG3 LYS 98 OK 42 65 - 65 - 1471=7, 3.0/1455=7...(33) HB2 LEU 12 - HG3 LYS 98 OK 29 70 - 42 - 10839/3.0=4, 8768=4...(16) HD3 LYS 52 - QD2 LEU 15 OK 22 36 - 63 - 1567/3.1=6, 1563=6...(35) QD1 LEU 36 - HG3 LYS 98 OK 12 100 - 12 - 8240/4.8=2 QD1 LEU 36 - QD2 LEU 15 OK 11 38 - 29 - 8251/2.1=10, ~8249=5...(5) HB2 LYS 98 - QD2 LEU 15 poor 8 38 - 21 - 1.8/2711=2, 2701=2...(4) HG3 ARG 66 - QD2 LEU 15 poor 6 34 - 17 - 9712=3, 2.8/9718=2...(8) HD3 LYS 98 - QD2 LEU 15 poor 4 22 - 19 - 1.8/2741=2, 3.0/2721=1...(5) HB VAL 14 - QD2 LEU 15 poor 4 28 - 14 - ~398=2, 350/3.1=2...(7) HG LEU 51 - QD2 LEU 15 poor 4 20 - 20 - ~10911=2, 10429=2...(10) QG2 THR 5 - HG3 LYS 98 lone 4 98 - 4 - HB2 LEU 12 - QD2 LEU 15 poor 2 21 - 10 - 201/4.9=2 HG3 LYS 13 - QD2 LEU 15 lone 2 38 - 5 - HG2 LYS 13 - QD2 LEU 15 lone 2 38 - 5 - QG2 THR 5 - QD2 LEU 15 lone 0 35 - 1 - Peak 2729 from cnoeabs.peaks (1.31, 0.47, 23.77 ppm; 4.00 A): 3 out of 14 assignments used, quality = 1.00: * HB3 LYS 98 + HG3 LYS 98 OK 100 100 - 100 - 3.0=100 HB2 LYS 13 + HG3 LYS 98 OK 55 100 - 56 - 2719/1.8=8, 2699/3.0=7...(26) HG2 ARG 66 + HG3 LYS 98 OK 55 93 - 59 - 2719/1.8=8, 2699/3.0=8...(29) HG3 LYS 88 - HG3 LYS 98 OK 16 99 - 16 - 2719/1.8=2, 2699/3.0=2...(5) HG2 LYS 58 - HG3 LYS 98 OK 10 79 - 13 - 2719/1.8=2, 2699/3.0=1...(5) HB3 LYS 98 - QD2 LEU 15 poor 9 38 - 24 - 2711=3, 1.8/2701=2...(7) QB ALA 93 - HG3 LYS 98 lone 9 100 - 9 - 2719/1.8=1, 7248/4.9=1 HB ILE 61 - HG3 LYS 98 poor 8 63 - 13 - ~8369=1, 2719/1.8=1...(5) HG2 LYS 58 - QD2 LEU 15 poor 8 25 - 34 - 9549/2.1=8, ~9550=6...(8) HG2 ARG 66 - QD2 LEU 15 poor 6 32 - 18 - 1.8/9712=2, 2.8/9718=2...(8) HB ILE 61 - QD2 LEU 15 poor 4 19 - 23 - 1913/2.1=5, ~1921=5...(9) HG3 LYS 88 - QD2 LEU 15 lone 3 36 - 8 - HB2 LYS 13 - QD2 LEU 15 lone 1 38 - 4 - QB ALA 93 - QD2 LEU 15 lone 0 38 - 1 - Peak 2730 from cnoeabs.peaks (0.25, 0.47, 23.77 ppm; 3.12 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 98 + HG3 LYS 98 OK 100 100 - 100 - 1.8=100 QG1 VAL 102 + HG3 LYS 98 OK 47 87 - 54 - 8527=10, 2710/3.0=7...(17) HG2 LYS 98 - QD2 LEU 15 poor 6 38 - 15 - 2721=2 QG1 VAL 102 - QD2 LEU 15 lone 3 28 - 9 - ~10210=2, 10710/3.1=1 Peak 2731 from cnoeabs.peaks (0.47, 0.47, 23.77 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 98 + HG3 LYS 98 OK 100 100 - 100 QD2 LEU 15 - QD2 LEU 15 OK 21 21 - 100 Peak 2732 from cnoeabs.peaks (0.87, 0.47, 23.77 ppm; 3.26 A): 2 out of 34 assignments used, quality = 1.00: * HD2 LYS 98 + HG3 LYS 98 OK 100 100 - 100 - 3.0=100 QD1 LEU 51 + HG3 LYS 98 OK 58 99 - 58 - 2.1/1471=7, 1487=5...(32) QG2 VAL 102 - HG3 LYS 98 OK 41 81 - 51 - 2.1/2730=10, 10303=10...(16) QD1 LEU 12 - HG3 LYS 98 OK 33 91 - 37 - 3.1/8768=4, 2.1/8070=4...(15) HG LEU 15 - QD2 LEU 15 OK 27 27 - 100 - 2.1=100 QG1 VAL 103 - HG3 LYS 98 OK 25 100 - 25 - ~10226=5, 10226/1.8=4...(10) QG2 VAL 103 - HG3 LYS 98 OK 21 81 - 26 - 10226/1.8=7, ~10226=3...(8) QG1 VAL 69 - HG3 LYS 98 OK 15 85 - 17 - 2.1/11169=5, ~10474=1 QG2 VAL 25 - HG3 LYS 98 OK 14 92 - 15 - 2.1/8948=2, 8772/1.8=1 HG LEU 15 - HG3 LYS 98 OK 14 84 - 16 - 2.1/402=1, 2722/1.8=1 QD2 LEU 17 - QD2 LEU 15 OK 12 28 - 44 - 10210/2.1=10...(23) QD2 LEU 17 - HG3 LYS 98 OK 12 87 - 13 - 10303=3, 2892/1.8=1 HB2 LYS 84 - HG3 LYS 98 OK 10 79 - 13 - 3.0/2727=2, ~2717=1 QD1 LEU 17 - QD2 LEU 15 poor 10 23 - 43 - ~10210=7, 393/2.1=5...(22) QD1 LEU 17 - HG3 LYS 98 poor 9 75 - 12 - 2.1/10303=2 QG2 ILE 11 - HG3 LYS 98 lone 9 96 - 9 - QG2 VAL 25 - QD2 LEU 15 poor 9 31 - 28 - ~8949=4, 2.1/8948=4...(16) QD1 LEU 51 - QD2 LEU 15 poor 7 36 - 19 - 2.1/10429=2, ~10911=1...(5) HD2 LYS 98 - QD2 LEU 15 poor 6 38 - 16 - 2741=1, 3.0/2721=1, 1.8/2751=1 HB2 LYS 84 - QD2 LEU 15 poor 6 25 - 23 - 400/2.1=2, ~8830=1...(8) QG1 VAL 6 - HG3 LYS 98 lone 5 87 - 6 - QG2 VAL 6 - HG3 LYS 98 lone 5 79 - 6 - QG2 ILE 11 - QD2 LEU 15 poor 4 33 - 12 - 168/4.9=2, 8739/4.8=1 QD1 LEU 109 - HG3 LYS 98 lone 4 84 - 4 - QG2 ILE 67 - HG3 LYS 98 lone 3 71 - 5 - QD1 LEU 12 - QD2 LEU 15 poor 3 30 - 10 - 225/4.9=1, 10845/4.8=1 QG2 ILE 67 - QD2 LEU 15 poor 3 22 - 12 - 9753=1, 2112/3.1=1 QG1 VAL 69 - QD2 LEU 15 lone 3 28 - 10 - 2.1/8450=2, 8451=2 QG2 VAL 102 - QD2 LEU 15 poor 3 26 - 10 - 10210/2.1=3 QG1 VAL 103 - QD2 LEU 15 lone 1 38 - 2 - QD1 LEU 109 - QD2 LEU 15 lone 1 27 - 2 - QG1 VAL 6 - QD2 LEU 15 lone 1 28 - 2 - QG2 VAL 6 - QD2 LEU 15 lone 1 25 - 2 - QG2 VAL 103 - QD2 LEU 15 lone 1 26 - 2 - Peak 2733 from cnoeabs.peaks (1.11, 0.47, 23.77 ppm; 3.56 A): 5 out of 22 assignments used, quality = 1.00: * HD3 LYS 98 + HG3 LYS 98 OK 100 100 - 100 - 3.0=100 HB2 LYS 98 + HG3 LYS 98 OK 71 71 - 100 - 3.0=100 HB2 LEU 51 + HG3 LYS 98 OK 71 99 - 72 - 1455=11, 1.8/1463=8...(41) HG LEU 51 + HG3 LYS 98 OK 68 100 - 68 - 1471=11, 3.0/1455=6...(35) HB VAL 14 + HG3 LYS 98 OK 60 99 - 60 - ~8095=10, ~10853=7...(22) HG3 ARG 66 - HG3 LYS 98 OK 43 94 - 46 - 1.8/2729=6, ~2719=5...(23) HG3 LYS 13 - HG3 LYS 98 OK 31 68 - 46 - 3.0/2729=5, ~2719=3...(28) HG2 LYS 13 - HG3 LYS 98 OK 31 68 - 46 - 3.0/2729=5, ~2719=3...(28) HG LEU 51 - QD2 LEU 15 poor 8 38 - 21 - 10429=3, ~10911=2...(8) HB2 LEU 51 - QD2 LEU 15 poor 8 36 - 21 - 1455=2, 4.2/6645=2...(7) HD3 LYS 98 - QD2 LEU 15 poor 8 38 - 20 - 2751=2, 1.8/2741=2...(7) QD1 LEU 36 - HG3 LYS 98 lone 5 65 - 8 - 8240/4.8=1 HG3 ARG 66 - QD2 LEU 15 poor 5 32 - 16 - 9712=3, 2.8/9718=2...(8) HB VAL 14 - QD2 LEU 15 poor 5 36 - 14 - 350/3.1=2, ~398=2...(7) QD1 LEU 36 - QD2 LEU 15 poor 4 20 - 22 - 8251/2.1=7, ~8249=5...(5) HB2 LYS 98 - QD2 LEU 15 poor 4 22 - 18 - 1.8/2711=2, 3.0/2721=1...(4) QG2 THR 8 - HG3 LYS 98 lone 3 77 - 4 - 8024/4.8=1 QG2 THR 5 - HG3 LYS 98 lone 3 92 - 3 - HG3 LYS 13 - QD2 LEU 15 lone 1 20 - 4 - HG2 LYS 13 - QD2 LEU 15 lone 1 20 - 4 - QG2 THR 8 - QD2 LEU 15 lone 0 24 - 2 - QG2 THR 5 - QD2 LEU 15 lone 0 31 - 1 - Peak 2734 from cnoeabs.peaks (2.44, 0.47, 23.77 ppm; 4.24 A): 2 out of 14 assignments used, quality = 1.00: * HE2 LYS 98 + HG3 LYS 98 OK 100 100 - 100 - 3.6=100 HE3 LYS 98 + HG3 LYS 98 OK 100 100 - 100 - 3.6=100 HB2 ASP 65 - HG3 LYS 98 OK 13 98 - 14 - 2724/1.8=2, 2744/3.0=2...(6) HG3 GLN 49 - HG3 LYS 98 OK 12 99 - 12 - 2744/3.0=2, 4.0/1355=2...(6) HB3 ASN 20 - HG3 LYS 98 lone 7 100 - 7 - 8596/3.0=2, 2724/1.8=1 HE2 LYS 98 - QD2 LEU 15 poor 6 38 - 15 - 3.0/2741=2, 3.6/2721=1...(6) HE3 LYS 98 - QD2 LEU 15 poor 6 38 - 15 - 3.0/2741=2, 3.6/2721=1...(6) HG2 GLN 19 - HG3 LYS 98 lone 4 95 - 4 - HB2 ASP 53 - HG3 LYS 98 lone 3 63 - 4 - 4.0/6662=2 HB2 ASP 65 - QD2 LEU 15 lone 1 35 - 4 - 4.6/9702=2 HG3 GLN 49 - QD2 LEU 15 lone 1 37 - 4 - HB3 ASN 20 - QD2 LEU 15 lone 1 37 - 3 - HB2 ASP 53 - QD2 LEU 15 lone 1 19 - 3 - 4.0/6662=2 HG2 GLN 19 - QD2 LEU 15 lone 0 33 - 1 - Peak 2735 from cnoeabs.peaks (2.44, 0.47, 23.77 ppm; 4.24 A): 2 out of 16 assignments used, quality = 1.00: * HE3 LYS 98 + HG3 LYS 98 OK 100 100 - 100 - 3.6=100 HE2 LYS 98 + HG3 LYS 98 OK 100 100 - 100 - 3.6=100 HE3 LYS 13 - HG3 LYS 98 OK 22 61 - 36 - 4.9/2729=4, ~320=4...(15) HB2 ASP 65 - HG3 LYS 98 OK 14 99 - 14 - 2724/1.8=2, 2744/3.0=2...(6) HG3 GLN 49 - HG3 LYS 98 OK 12 100 - 12 - 2744/3.0=2, 4.0/1355=2...(6) HB3 ASN 20 - HG3 LYS 98 lone 7 100 - 7 - 8596/3.0=2, 2724/1.8=1 HE3 LYS 98 - QD2 LEU 15 poor 6 38 - 15 - 3.0/2741=2, 3.6/2721=1...(6) HE2 LYS 98 - QD2 LEU 15 poor 6 38 - 15 - 3.0/2741=2, 3.6/2721=1...(6) HG2 GLN 19 - HG3 LYS 98 lone 3 92 - 4 - HB2 ASP 53 - HG3 LYS 98 lone 3 70 - 4 - 4.0/6662=2 HB2 ASP 65 - QD2 LEU 15 lone 1 36 - 4 - 4.6/9702=2 HG3 GLN 49 - QD2 LEU 15 lone 1 37 - 4 - HB3 ASN 20 - QD2 LEU 15 lone 1 38 - 3 - HB2 ASP 53 - QD2 LEU 15 lone 1 21 - 3 - 4.0/6662=2 HE3 LYS 13 - QD2 LEU 15 lone 0 18 - 2 - HG2 GLN 19 - QD2 LEU 15 lone 0 31 - 1 - Peak 2737 from cnoeabs.peaks (3.81, 0.87, 27.70 ppm; 4.31 A): 3 out of 9 assignments used, quality = 0.97: * HA LYS 98 + HD2 LYS 98 OK 88 100 - 88 - 4.9=66, 2747/1.8=14...(17) HB2 SER 105 + HD2 LYS 98 OK 51 100 - 51 - 2747/1.8=7, 3.0/10252=6...(20) HB3 SER 105 + HD2 LYS 98 OK 51 100 - 51 - 2747/1.8=7, 3.0/10252=6...(20) HA ALA 73 - HD2 LYS 98 OK 38 100 - 37 - 9903/3.0=6, 8491/3.0=6...(12) HA LYS 84 - HD2 LYS 98 OK 33 100 - 33 - 2747/1.8=4, 2717/3.0=3...(11) HB2 PHE 79 - HD2 LYS 98 OK 21 90 - 24 - ~10700=4, 2747/1.8=3...(11) HB3 TRP 16 - HD2 LYS 98 lone 5 71 - 7 - HA3 GLY 32 - HD2 LYS 98 lone 3 88 - 4 - HB3 SER 107 - HD2 LYS 98 lone 2 63 - 3 - Peak 2738 from cnoeabs.peaks (1.15, 0.87, 27.70 ppm; 3.18 A): 3 out of 11 assignments used, quality = 0.97: * HB2 LYS 98 + HD2 LYS 98 OK 84 100 - 84 - 3.5=75, ~2749=5...(12) HD3 LYS 98 + HD2 LYS 98 OK 71 71 - 100 - 1.8=100 HG3 LYS 13 + HD2 LYS 98 OK 44 100 - 44 - 3.0/2739=4, 8538=4...(24) HG2 LYS 13 - HD2 LYS 98 OK 44 100 - 44 - 3.0/2739=4, 8538=4...(24) HB VAL 14 - HD2 LYS 98 OK 37 87 - 43 - ~8095=5, ~10853=4...(20) HG3 ARG 66 - HD2 LYS 98 OK 36 96 - 38 - 1.8/2739=5, ~2749=3...(18) HG LEU 51 - HD2 LYS 98 OK 36 65 - 55 - 2.1/2741=5, 1472=4...(31) HD3 LYS 52 - HD2 LYS 98 OK 26 99 - 27 - 1563/3.0=3, 3.4/2741=2...(7) HB2 LEU 12 - HD2 LYS 98 OK 21 70 - 30 - 10839=4, 1.8/10840=3...(11) QD1 LEU 36 - HD2 LYS 98 lone 8 100 - 8 - QG2 THR 5 - HD2 LYS 98 lone 4 98 - 4 - Peak 2739 from cnoeabs.peaks (1.31, 0.87, 27.70 ppm; 4.11 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LYS 98 + HD2 LYS 98 OK 100 100 - 100 - 3.5=100 HB2 LYS 13 + HD2 LYS 98 OK 59 100 - 59 - 2719/3.0=7, 2699/3.5=6...(27) HG2 ARG 66 + HD2 LYS 98 OK 57 93 - 62 - 2699/3.5=7, 2719/3.0=7...(33) HG3 LYS 88 - HD2 LYS 98 OK 14 99 - 14 - 2719/3.0=2, 2729/3.0=2...(5) HB ILE 61 - HD2 LYS 98 OK 11 63 - 17 - ~8372=3, ~8369=2...(7) HG2 LYS 58 - HD2 LYS 98 OK 10 79 - 13 - 2719/3.0=1, 2699/3.5=1...(4) QB ALA 93 - HD2 LYS 98 lone 8 100 - 8 - 2719/3.0=1, 2729/3.0=1 Peak 2740 from cnoeabs.peaks (0.25, 0.87, 27.70 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + HD2 LYS 98 OK 100 100 - 100 - 3.0=100 QG1 VAL 102 + HD2 LYS 98 OK 60 87 - 70 - 2750/1.8=12, 2730/3.0=12...(25) Peak 2741 from cnoeabs.peaks (0.47, 0.87, 27.70 ppm; 4.03 A): 4 out of 6 assignments used, quality = 1.00: * HG3 LYS 98 + HD2 LYS 98 OK 100 100 - 100 - 3.0=100 QD2 LEU 51 + HD2 LYS 98 OK 77 100 - 77 - 2751/1.8=8, 2721/3.0=8...(39) QG2 VAL 14 + HD2 LYS 98 OK 56 82 - 67 - 8095/3.0=14, ~10853=7...(31) HB2 LYS 52 + HD2 LYS 98 OK 46 100 - 46 - 2721/3.0=5, 2751/1.8=4...(20) QD2 LEU 15 - HD2 LYS 98 OK 17 70 - 24 - 2751/1.8=2, 2721/3.0=2...(7) HG12 ILE 77 - HD2 LYS 98 OK 11 85 - 13 - 2721/3.0=1, 2701/3.5=1...(4) Peak 2742 from cnoeabs.peaks (0.87, 0.87, 27.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 98 + HD2 LYS 98 OK 100 100 - 100 Peak 2743 from cnoeabs.peaks (1.11, 0.87, 27.70 ppm; 2.88 A): 4 out of 11 assignments used, quality = 1.00: * HD3 LYS 98 + HD2 LYS 98 OK 100 100 - 100 - 1.8=100 HB2 LEU 51 + HD2 LYS 98 OK 53 99 - 53 - 1455/3.0=4, 1456=4...(30) HG LEU 51 + HD2 LYS 98 OK 50 100 - 50 - 1472=5, 2.1/1480=5...(29) HB2 LYS 98 + HD2 LYS 98 OK 49 71 - 68 - 3.5=56, ~2749=4...(14) HB VAL 14 - HD2 LYS 98 OK 37 99 - 37 - ~8095=4, 349/3.0=3...(18) HG3 ARG 66 - HD2 LYS 98 OK 30 94 - 33 - 1.8/2739=4, 2752=2...(13) HG2 LYS 13 - HD2 LYS 98 OK 23 68 - 34 - 3.0/2739=3, 1.8/8538=2...(15) HG3 LYS 13 - HD2 LYS 98 OK 23 68 - 34 - 3.0/2739=3, 1.8/8538=2...(15) QG2 THR 5 - HD2 LYS 98 lone 3 92 - 3 - QD1 LEU 36 - HD2 LYS 98 lone 3 65 - 4 - QG2 THR 8 - HD2 LYS 98 lone 2 77 - 3 - Peak 2744 from cnoeabs.peaks (2.44, 0.87, 27.70 ppm; 3.38 A): 2 out of 7 assignments used, quality = 1.00: * HE2 LYS 98 + HD2 LYS 98 OK 100 100 - 100 - 3.0=100 HE3 LYS 98 + HD2 LYS 98 OK 100 100 - 100 - 3.0=100 HB2 ASP 65 - HD2 LYS 98 OK 13 98 - 13 - 2754/1.8=2, 1.8/8718=1...(8) HG3 GLN 49 - HD2 LYS 98 OK 11 99 - 11 - 2754/1.8=1, ~1377=1 HB3 ASN 20 - HD2 LYS 98 lone 8 100 - 8 - 4.1/8116=1 HG2 GLN 19 - HD2 LYS 98 lone 3 95 - 3 - 5.0/8116=1 HB2 ASP 53 - HD2 LYS 98 lone 1 63 - 2 - Peak 2745 from cnoeabs.peaks (2.44, 0.87, 27.70 ppm; 3.38 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 98 + HD2 LYS 98 OK 100 100 - 100 - 3.0=100 HE2 LYS 98 + HD2 LYS 98 OK 100 100 - 100 - 3.0=100 HE3 LYS 13 - HD2 LYS 98 OK 19 61 - 30 - 1.8/8801=4, 4.9/2739=3...(14) HB2 ASP 65 - HD2 LYS 98 OK 13 99 - 13 - 2754/1.8=2, 1.8/8718=1...(8) HG3 GLN 49 - HD2 LYS 98 OK 11 100 - 11 - 2754/1.8=1, ~1377=1 HB3 ASN 20 - HD2 LYS 98 lone 8 100 - 8 - 4.1/8116=1 HG2 GLN 19 - HD2 LYS 98 lone 3 92 - 3 - 5.0/8116=1 HB2 ASP 53 - HD2 LYS 98 lone 1 70 - 2 - Peak 2746 from cnoeabs.peaks (7.11, 1.11, 27.70 ppm; 5.32 A): 3 out of 10 assignments used, quality = 0.98: * H LYS 98 + HD3 LYS 98 OK 86 100 - 86 - 6.3=59, 7248/3.5=25...(12) QD PHE 40 + HD3 LYS 98 OK 61 94 - 65 - 10759/3.0=10, 2706/3.5=9...(20) HZ PHE 40 + HD3 LYS 98 OK 54 94 - 57 - 2706/3.5=8, 2696/3.5=8...(16) HH2 TRP 48 - HD3 LYS 98 OK 33 75 - 44 - 9333/3.5=5, 2706/3.5=5...(17) H LYS 98 - HG3 ARG 66 OK 23 55 - 42 - 7248/1.8=8, 10150/3.8=7...(10) QD PHE 40 - HG3 ARG 66 OK 13 47 - 27 - 10756/3.8=5, 9218/2.9=4...(9) HH2 TRP 48 - HG3 ARG 66 OK 10 35 - 30 - 9335/2.8=3, 9334/2.8=3...(13) HD2 HIS 59 - HD3 LYS 98 lone 7 96 - 7 - 2716/3.0=1, 2706/3.5=1...(4) HZ PHE 40 - HG3 ARG 66 poor 6 47 - 14 - 10763/3.8=3, 3.8/9219=2...(4) HD2 HIS 59 - HG3 ARG 66 lone 1 49 - 2 - Peak 2747 from cnoeabs.peaks (3.81, 1.11, 27.70 ppm; 3.33 A): 7 out of 18 assignments used, quality = 0.91: * HA LYS 98 + HD3 LYS 98 OK 58 100 - 58 - 4.9=31, 3.0/2749=7...(14) HB2 SER 105 + HD3 LYS 98 OK 29 100 - 30 - 2737/1.8=4, 2707/3.5=3...(14) HB3 SER 105 + HD3 LYS 98 OK 29 100 - 30 - 2737/1.8=4, 2707/3.5=3...(14) HA ALA 73 + HD3 LYS 98 OK 23 100 - 23 - 9903/3.0=4, 8491/3.0=3...(7) HA LYS 84 + HD3 LYS 98 OK 19 100 - 19 - 2737/1.8=3, 2697/3.5=2...(6) HA LYS 98 + HG3 ARG 66 OK 18 55 - 33 - 2689/1.8=6, 2693=5...(15) HB2 PHE 79 + HD3 LYS 98 OK 13 90 - 15 - 2.4/10700=3, 2737/1.8=2...(7) HB3 TRP 16 - HD3 LYS 98 lone 3 71 - 4 - HA3 GLY 32 - HD3 LYS 98 lone 2 88 - 2 - HB2 PHE 79 - HG3 ARG 66 lone 2 44 - 4 - HA LYS 84 - HG3 ARG 66 lone 1 54 - 3 - HA ALA 73 - HG3 ARG 66 lone 1 55 - 2 - HB2 SER 105 - HG3 ARG 66 lone 1 55 - 2 - HB3 SER 105 - HG3 ARG 66 lone 1 55 - 2 - HB3 SER 107 - HD3 LYS 98 lone 1 63 - 1 - HB3 TRP 16 - HG3 ARG 66 lone 0 33 - 1 - HA3 GLY 32 - HG3 ARG 66 lone 0 43 - 1 - HB3 SER 107 - HG3 ARG 66 lone 0 28 - 0 - Peak 2748 from cnoeabs.peaks (1.15, 1.11, 27.70 ppm; diagonal): 2 out of 2 assignments used, quality = 0.86: HD3 LYS 98 + HD3 LYS 98 OK 71 71 - 100 HG3 ARG 66 + HG3 ARG 66 OK 50 50 - 100 Reference assignment not found: HB2 LYS 98 - HD3 LYS 98 Peak 2749 from cnoeabs.peaks (1.31, 1.11, 27.70 ppm; 3.26 A): 3 out of 14 assignments used, quality = 0.96: * HB3 LYS 98 + HD3 LYS 98 OK 87 100 - 87 - 3.5=81, 3.0/2747=7...(10) HG2 ARG 66 + HG3 ARG 66 OK 47 47 - 100 - 1.8=100 HG2 ARG 66 + HD3 LYS 98 OK 43 93 - 47 - 2739/1.8=5, 2699/3.5=5...(22) HB2 LYS 13 - HD3 LYS 98 OK 38 100 - 38 - 2739/1.8=5, 2719/3.0=4...(14) HB3 LYS 98 - HG3 ARG 66 OK 25 55 - 45 - ~2699=5, 2713=5...(21) HB2 LYS 13 - HG3 ARG 66 OK 18 55 - 33 - ~265=4, 255/2.9=3, 257=2...(16) HG3 LYS 88 - HG3 ARG 66 OK 16 52 - 31 - 3438/2.9=3, 3444/2.8=3...(12) HG2 LYS 58 - HG3 ARG 66 OK 15 37 - 41 - ~9711=3, 1.8/10442=3...(18) HB ILE 61 - HG3 ARG 66 OK 15 28 - 52 - 2.1/8369=7, ~9711=5...(26) HG3 LYS 88 - HD3 LYS 98 lone 8 99 - 8 - 2739/1.8=1, 2719/3.0=1...(4) HB ILE 61 - HD3 LYS 98 poor 7 63 - 12 - 2.1/8369=2, ~8372=1 HG2 LYS 58 - HD3 LYS 98 lone 7 79 - 9 - QB ALA 93 - HD3 LYS 98 lone 5 100 - 5 - QB ALA 93 - HG3 ARG 66 lone 3 55 - 6 - ~2582=1 Peak 2750 from cnoeabs.peaks (0.25, 1.11, 27.70 ppm; 4.10 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 98 + HD3 LYS 98 OK 100 100 - 100 - 3.0=100 QG1 VAL 102 + HD3 LYS 98 OK 62 87 - 72 - 2740/1.8=14, 2730/3.0=12...(25) HG2 LYS 98 - HG3 ARG 66 OK 31 55 - 56 - 2719/1.8=9, ~2729=5...(27) QG1 VAL 102 - HG3 ARG 66 lone 3 42 - 7 - Peak 2751 from cnoeabs.peaks (0.47, 1.11, 27.70 ppm; 3.63 A): 3 out of 12 assignments used, quality = 1.00: * HG3 LYS 98 + HD3 LYS 98 OK 100 100 - 100 - 3.0=100 QD2 LEU 51 + HD3 LYS 98 OK 71 100 - 71 - 1476=8, 2741/1.8=8...(35) QG2 VAL 14 + HD3 LYS 98 OK 51 82 - 62 - 8095/3.0=12, 354=6...(32) HB2 LYS 52 - HD3 LYS 98 OK 38 100 - 38 - 2741/1.8=5, 2721/3.0=4...(19) HG3 LYS 98 - HG3 ARG 66 OK 26 55 - 48 - 2729/1.8=6, ~2719=5...(24) HB2 LYS 52 - HG3 ARG 66 OK 18 55 - 33 - 1504/3.8=4, ~11165=2...(18) QD2 LEU 51 - HG3 ARG 66 OK 17 55 - 31 - 1475/3.8=4, 8324/2.9=4...(12) QD2 LEU 15 - HD3 LYS 98 OK 13 70 - 19 - 2741/1.8=2, 2721/3.0=1...(6) HG12 ILE 77 - HD3 LYS 98 poor 9 85 - 11 - 2741/1.8=1, 2721/3.0=1 HG12 ILE 77 - HG3 ARG 66 poor 7 41 - 17 - ~8509=2, ~8513=2...(5) QG2 VAL 14 - HG3 ARG 66 poor 5 39 - 12 - 4.0/6139=2, 354=1 QD2 LEU 15 - HG3 ARG 66 lone 3 32 - 9 - 9702/4.6=1 Peak 2752 from cnoeabs.peaks (0.87, 1.11, 27.70 ppm; 2.85 A): 2 out of 34 assignments used, quality = 1.00: * HD2 LYS 98 + HD3 LYS 98 OK 100 100 - 100 - 1.8=100 QD1 LEU 51 + HD3 LYS 98 OK 48 99 - 48 - 1484=5, 2.1/1476=5...(27) QG2 VAL 102 - HD3 LYS 98 OK 30 81 - 38 - 2.1/2750=5, ~2740=4...(17) QD1 LEU 12 - HD3 LYS 98 OK 23 91 - 25 - 1484=3, ~10839=2...(12) QG1 VAL 103 - HD3 LYS 98 OK 22 100 - 22 - 2.1/10719=3, ~10226=2...(7) HD2 LYS 98 - HG3 ARG 66 OK 18 55 - 33 - 2743=4, 2739/1.8=4...(12) QG2 VAL 103 - HD3 LYS 98 OK 18 81 - 22 - 10226/3.0=4, 10719=4...(4) QG1 VAL 69 - HD3 LYS 98 OK 12 85 - 14 - 2.1/10474=2, ~11169=1 QG2 VAL 25 - HD3 LYS 98 OK 10 92 - 11 - QD1 LEU 51 - HG3 ARG 66 poor 9 53 - 18 - 1483/3.8=2, 2.1/1476=2...(7) HG LEU 15 - HD3 LYS 98 poor 9 84 - 11 - HB2 LYS 84 - HD3 LYS 98 poor 8 79 - 10 - 3.0/2747=2 QG1 VAL 69 - HG3 ARG 66 poor 7 41 - 17 - 8454/3.8=4, 8453/2.8=2...(6) QG2 ILE 67 - HG3 ARG 66 poor 7 33 - 22 - 3.1/8428=3, 8419/3.8=2...(8) QD2 LEU 17 - HD3 LYS 98 lone 6 87 - 7 - 10303/3.0=1 QG1 VAL 6 - HD3 LYS 98 lone 6 87 - 6 - QG2 VAL 25 - HG3 ARG 66 poor 6 46 - 12 - QG1 VAL 103 - HG3 ARG 66 lone 5 55 - 10 - 2.1/10719=1, 10716/1.8=1 QG2 VAL 6 - HD3 LYS 98 lone 5 79 - 6 - QG2 ILE 11 - HD3 LYS 98 lone 5 96 - 5 - QD1 LEU 17 - HD3 LYS 98 lone 5 75 - 6 - QG2 VAL 103 - HG3 ARG 66 poor 4 38 - 10 - 10719=2 HG LEU 15 - HG3 ARG 66 lone 4 40 - 9 - ~9710=2, ~9718=1...(4) QG2 ILE 67 - HD3 LYS 98 lone 3 71 - 5 - QG2 ILE 11 - HG3 ARG 66 lone 2 49 - 5 - 8053/1.8=1 QD1 LEU 109 - HD3 LYS 98 lone 2 84 - 2 - QD1 LEU 12 - HG3 ARG 66 lone 2 45 - 3 - QG2 VAL 102 - HG3 ARG 66 lone 1 38 - 2 - QD2 LEU 17 - HG3 ARG 66 lone 1 42 - 2 - QD1 LEU 109 - HG3 ARG 66 lone 1 40 - 2 - QG1 VAL 6 - HG3 ARG 66 lone 1 42 - 2 - HB2 LYS 84 - HG3 ARG 66 lone 1 37 - 1 - QG2 VAL 6 - HG3 ARG 66 lone 1 37 - 1 - QD1 LEU 17 - HG3 ARG 66 lone 0 35 - 1 - Peak 2753 from cnoeabs.peaks (1.11, 1.11, 27.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 98 + HD3 LYS 98 OK 100 100 - 100 HG3 ARG 66 + HG3 ARG 66 OK 47 47 - 100 Peak 2754 from cnoeabs.peaks (2.44, 1.11, 27.70 ppm; 3.17 A): 2 out of 14 assignments used, quality = 1.00: * HE2 LYS 98 + HD3 LYS 98 OK 100 100 - 100 - 3.0=100 HE3 LYS 98 + HD3 LYS 98 OK 100 100 - 100 - 3.0=100 HE2 LYS 98 - HG3 ARG 66 OK 12 55 - 22 - ~2739=2, 3.6/2750=2...(10) HE3 LYS 98 - HG3 ARG 66 OK 12 55 - 22 - ~2739=2, 3.6/2750=2...(10) HB2 ASP 65 - HD3 LYS 98 OK 12 98 - 12 - 2744/1.8=2, 8414=1 HG3 GLN 49 - HD3 LYS 98 lone 10 99 - 10 - 2744/1.8=2, ~1377=1 HG3 GLN 49 - HG3 ARG 66 poor 7 54 - 13 - 1381/3.8=4, 1387/4.6=3...(5) HB3 ASN 20 - HD3 LYS 98 lone 6 100 - 6 - 2744/1.8=1 HB2 ASP 65 - HG3 ARG 66 lone 4 51 - 9 - 6856/4.6=4 HG2 GLN 19 - HD3 LYS 98 lone 2 95 - 2 - HB2 ASP 53 - HD3 LYS 98 lone 1 63 - 1 - HG2 GLN 19 - HG3 ARG 66 lone 1 48 - 1 - HB3 ASN 20 - HG3 ARG 66 lone 1 55 - 1 - HB2 ASP 53 - HG3 ARG 66 lone 0 28 - 1 - Peak 2755 from cnoeabs.peaks (2.44, 1.11, 27.70 ppm; 3.17 A): 2 out of 16 assignments used, quality = 1.00: * HE3 LYS 98 + HD3 LYS 98 OK 100 100 - 100 - 3.0=100 HE2 LYS 98 + HD3 LYS 98 OK 100 100 - 100 - 3.0=100 HE3 LYS 13 - HD3 LYS 98 OK 13 61 - 21 - ~8801=2, 2745/1.8=2...(8) HE3 LYS 98 - HG3 ARG 66 OK 12 55 - 22 - ~2739=2, 3.6/2750=2...(10) HE2 LYS 98 - HG3 ARG 66 OK 12 55 - 22 - ~2739=2, 3.6/2750=2...(10) HB2 ASP 65 - HD3 LYS 98 OK 12 99 - 12 - 2744/1.8=2, 8414=1 HG3 GLN 49 - HD3 LYS 98 lone 10 100 - 10 - 2744/1.8=2, ~1377=1 HG3 GLN 49 - HG3 ARG 66 poor 7 55 - 13 - 1381/3.8=4, 1387/4.6=3...(5) HB3 ASN 20 - HD3 LYS 98 lone 6 100 - 6 - 2744/1.8=1 HB2 ASP 65 - HG3 ARG 66 lone 5 53 - 9 - 6856/4.6=4 HE3 LYS 13 - HG3 ARG 66 poor 4 27 - 13 - ~320=2, ~321=1, 1.8/322=1 HG2 GLN 19 - HD3 LYS 98 lone 2 92 - 2 - HB2 ASP 53 - HD3 LYS 98 lone 1 70 - 1 - HB3 ASN 20 - HG3 ARG 66 lone 1 55 - 1 - HG2 GLN 19 - HG3 ARG 66 lone 1 46 - 1 - HB2 ASP 53 - HG3 ARG 66 lone 0 32 - 1 - Peak 2757 from cnoeabs.peaks (3.81, 2.44, 41.65 ppm; 4.76 A): 3 out of 27 assignments used, quality = 0.96: * HA LYS 98 + HE2 LYS 98 OK 75 100 - 75 - 6.1=47, 2747/3.0=13...(17) HA LYS 98 + HE3 LYS 98 OK 75 100 - 75 - 6.1=47, 2747/3.0=13...(17) HB2 SER 105 + HE2 LYS 98 OK 38 100 - 38 - 2747/3.0=6, 2737/3.0=6...(11) HB3 SER 105 - HE2 LYS 98 OK 38 100 - 38 - 2747/3.0=6, 2737/3.0=6...(11) HB2 SER 105 - HE3 LYS 98 OK 38 100 - 38 - 2747/3.0=6, 2737/3.0=6...(11) HB3 SER 105 - HE3 LYS 98 OK 38 100 - 38 - 2747/3.0=6, 2737/3.0=6...(11) HA LYS 84 - HE2 LYS 98 OK 30 100 - 30 - 2737/3.0=4, 2747/3.0=4...(11) HA LYS 84 - HE3 LYS 98 OK 30 100 - 30 - 2737/3.0=4, 2747/3.0=4...(10) HA ALA 73 - HE2 LYS 98 OK 30 100 - 29 - 9903/3.6=7, 8491/3.6=6...(7) HA ALA 73 - HE3 LYS 98 OK 30 100 - 29 - 9903/3.6=7, 8491/3.6=6...(7) HB2 PHE 79 - HE2 LYS 98 OK 23 90 - 26 - 2.4/10701=4, ~10700=4...(11) HB2 PHE 79 - HE3 LYS 98 OK 23 89 - 26 - 2.4/10701=4, ~10700=4...(11) HA LYS 98 - HB2 ASP 65 poor 7 70 - 10 - 3.0/2714=2, 3.7/2724=2...(5) HB3 TRP 16 - HE2 LYS 98 lone 5 71 - 6 - HB3 TRP 16 - HE3 LYS 98 lone 4 71 - 6 - HA3 GLY 32 - HE2 LYS 98 lone 3 88 - 3 - HA3 GLY 32 - HE3 LYS 98 lone 3 88 - 3 - HA ALA 73 - HB2 ASP 65 lone 3 70 - 4 - ~7031=1 HA LYS 84 - HB2 ASP 65 lone 3 69 - 4 - HB2 PHE 79 - HB2 ASP 65 lone 2 57 - 4 - HB3 SER 107 - HE2 LYS 98 lone 2 63 - 3 - HB3 SER 107 - HE3 LYS 98 lone 2 63 - 3 - HB2 SER 105 - HB2 ASP 65 lone 1 70 - 2 - HB3 SER 105 - HB2 ASP 65 lone 1 70 - 2 - HA3 GLY 32 - HB2 ASP 65 lone 1 55 - 2 - HB3 TRP 16 - HB2 ASP 65 lone 1 43 - 2 - HB3 SER 107 - HB2 ASP 65 lone 0 37 - 1 - Peak 2760 from cnoeabs.peaks (0.25, 2.44, 41.65 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 - 3.6=100 HG2 LYS 98 + HE3 LYS 98 OK 100 100 - 100 - 3.6=100 QG1 VAL 102 - HE2 LYS 98 OK 44 87 - 50 - 2740/3.0=12, 2730/3.6=10...(14) QG1 VAL 102 - HE3 LYS 98 OK 44 87 - 50 - 2740/3.0=12, 2730/3.6=10...(14) HG2 LYS 98 - HB2 ASP 65 poor 10 70 - 14 - 2724=3, 3.0/2744=2...(6) QG1 VAL 102 - HB2 ASP 65 lone 2 54 - 3 - Peak 2761 from cnoeabs.peaks (0.47, 2.44, 41.65 ppm; 4.30 A): 4 out of 18 assignments used, quality = 1.00: * HG3 LYS 98 + HE2 LYS 98 OK 100 100 - 100 - 3.6=100 HG3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 - 3.6=100 QD2 LEU 51 + HE2 LYS 98 OK 61 100 - 61 - 2741/3.0=8, 2721/3.6=8...(27) QD2 LEU 51 + HE3 LYS 98 OK 61 100 - 61 - 2741/3.0=8, 2721/3.6=8...(27) QG2 VAL 14 - HE2 LYS 98 OK 35 82 - 43 - 8095/3.6=13, 2741/3.0=6...(14) QG2 VAL 14 - HE3 LYS 98 OK 35 82 - 43 - 8095/3.6=13, 2741/3.0=6...(14) HB2 LYS 52 - HE3 LYS 98 OK 25 100 - 25 - 2741/3.0=5, 2721/3.6=4...(7) HB2 LYS 52 - HE2 LYS 98 OK 25 100 - 25 - 2741/3.0=5, 2721/3.6=4...(7) QD2 LEU 15 - HE2 LYS 98 OK 11 70 - 15 - 2741/3.0=2, 2721/3.6=2...(6) QD2 LEU 15 - HE3 LYS 98 OK 10 69 - 15 - 2741/3.0=2, 2721/3.6=2...(6) HG3 LYS 98 - HB2 ASP 65 OK 10 70 - 15 - 2734=3, 1.8/2724=2...(6) HG12 ILE 77 - HE2 LYS 98 lone 7 85 - 8 - 2741/3.0=1, 2721/3.6=1 HG12 ILE 77 - HE3 LYS 98 lone 7 85 - 8 - 2741/3.0=1, 2721/3.6=1 HB2 LYS 52 - HB2 ASP 65 lone 4 70 - 6 - QD2 LEU 51 - HB2 ASP 65 lone 4 70 - 5 - QD2 LEU 15 - HB2 ASP 65 lone 2 41 - 4 - 9702/4.6=2 QG2 VAL 14 - HB2 ASP 65 lone 1 51 - 2 - HG12 ILE 77 - HB2 ASP 65 lone 1 53 - 2 - Peak 2762 from cnoeabs.peaks (0.87, 2.44, 41.65 ppm; 3.48 A): 2 out of 51 assignments used, quality = 1.00: * HD2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 - 3.0=100 HD2 LYS 98 + HE3 LYS 98 OK 100 100 - 100 - 3.0=100 QD1 LEU 51 - HE2 LYS 98 OK 44 99 - 45 - 2752/3.0=4, 1487/3.6=3...(27) QD1 LEU 51 - HE3 LYS 98 OK 44 99 - 45 - 2752/3.0=4, 1487/3.6=3...(27) QG2 VAL 102 - HE2 LYS 98 OK 28 81 - 34 - 10303/3.6=5, ~2740=5...(14) QG2 VAL 102 - HE3 LYS 98 OK 28 80 - 34 - 10303/3.6=5, ~2740=5...(14) QG1 VAL 103 - HE3 LYS 98 OK 19 100 - 19 - 10226/3.6=3, 10833/1.8=2...(7) QG1 VAL 103 - HE2 LYS 98 OK 19 100 - 19 - 10226/3.6=3, 10833/1.8=2...(7) QG2 VAL 103 - HE3 LYS 98 OK 17 80 - 21 - 10226/3.6=5, 10719/3.0=3...(7) QG2 VAL 103 - HE2 LYS 98 OK 17 81 - 21 - 10226/3.6=5, 10719/3.0=3...(7) QD1 LEU 12 - HE3 LYS 98 OK 14 90 - 16 - 8772/3.6=2, ~10839=2...(6) QD1 LEU 12 - HE2 LYS 98 OK 14 91 - 15 - 8772/3.6=2, ~10839=2...(6) QG1 VAL 69 - HB2 ASP 65 OK 11 53 - 21 - 8452/1.8=5, 9801/3.0=4...(6) HD2 LYS 98 - HB2 ASP 65 OK 10 70 - 15 - 2744=3, 1.8/2754=2...(8) QG1 VAL 69 - HE2 LYS 98 OK 10 85 - 12 - ~10474=2, 2752/3.0=1 QG1 VAL 69 - HE3 LYS 98 OK 10 85 - 12 - ~10474=2, 2752/3.0=1 HG LEU 15 - HE2 LYS 98 lone 8 84 - 10 - HG LEU 15 - HE3 LYS 98 lone 8 84 - 10 - HB2 LYS 84 - HE2 LYS 98 poor 8 79 - 11 - ~2737=1 HB2 LYS 84 - HE3 LYS 98 poor 8 79 - 11 - ~2737=1 QG2 VAL 25 - HE3 LYS 98 lone 7 92 - 8 - QG2 VAL 25 - HE2 LYS 98 lone 7 92 - 8 - QD2 LEU 17 - HE3 LYS 98 lone 6 87 - 6 - 10303/3.6=1 QD2 LEU 17 - HE2 LYS 98 lone 5 87 - 6 - 10303/3.6=1 QG1 VAL 6 - HE3 LYS 98 lone 5 87 - 6 - QG1 VAL 6 - HE2 LYS 98 lone 5 87 - 6 - QG2 VAL 6 - HE3 LYS 98 lone 5 79 - 6 - QG2 VAL 6 - HE2 LYS 98 lone 5 79 - 6 - QG2 ILE 11 - HE3 LYS 98 lone 4 95 - 4 - QG2 ILE 11 - HB2 ASP 65 lone 4 63 - 7 - 162/3.0=1 QG2 ILE 11 - HE2 LYS 98 lone 4 96 - 4 - QG2 ILE 67 - HB2 ASP 65 lone 3 43 - 8 - 8436/3.0=3, 9704/4.6=3 QD1 LEU 17 - HE3 LYS 98 lone 3 75 - 4 - QD1 LEU 17 - HE2 LYS 98 lone 3 75 - 4 - QG2 VAL 25 - HB2 ASP 65 lone 3 59 - 5 - ~8950=1, 8969/4.6=1 QD1 LEU 51 - HB2 ASP 65 lone 3 67 - 5 - 8969/4.6=1 QD2 LEU 17 - HB2 ASP 65 lone 3 54 - 5 - 11147/4.0=1 QG2 ILE 67 - HE3 LYS 98 lone 3 71 - 4 - QG2 ILE 67 - HE2 LYS 98 lone 3 71 - 4 - QG1 VAL 103 - HB2 ASP 65 lone 2 69 - 3 - QD1 LEU 109 - HE3 LYS 98 lone 2 84 - 2 - QD1 LEU 109 - HE2 LYS 98 lone 2 84 - 2 - QD1 LEU 17 - HB2 ASP 65 lone 2 45 - 4 - QG2 VAL 103 - HB2 ASP 65 lone 2 49 - 3 - QD1 LEU 12 - HB2 ASP 65 lone 2 58 - 3 - QG2 VAL 102 - HB2 ASP 65 lone 1 49 - 2 - HG LEU 15 - HB2 ASP 65 lone 1 52 - 2 - HB2 LYS 84 - HB2 ASP 65 lone 1 48 - 2 - QG1 VAL 6 - HB2 ASP 65 lone 1 54 - 1 - QD1 LEU 109 - HB2 ASP 65 lone 0 52 - 1 - QG2 VAL 6 - HB2 ASP 65 lone 0 48 - 1 - Peak 2763 from cnoeabs.peaks (1.11, 2.44, 41.65 ppm; 3.33 A): 2 out of 33 assignments used, quality = 1.00: * HD3 LYS 98 + HE2 LYS 98 OK 100 100 - 100 - 3.0=100 HD3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 - 3.0=100 HB2 LEU 51 - HE2 LYS 98 OK 42 99 - 43 - 1455/3.6=5, 2743/3.0=4...(27) HB2 LEU 51 - HE3 LYS 98 OK 42 99 - 43 - 1455/3.6=5, 2743/3.0=4...(27) HG LEU 51 - HE3 LYS 98 OK 41 100 - 41 - 1471/3.6=5, 2743/3.0=4...(27) HG LEU 51 - HE2 LYS 98 OK 41 100 - 41 - 1471/3.6=5, 2743/3.0=4...(27) HB2 LYS 98 - HE2 LYS 98 OK 34 71 - 47 - 5.2=27, 2743/3.0=4...(15) HB2 LYS 98 - HE3 LYS 98 OK 34 71 - 47 - 5.2=27, 2743/3.0=4...(15) HG3 ARG 66 - HE2 LYS 98 OK 24 94 - 26 - ~2739=3, 2750/3.6=3...(11) HG3 ARG 66 - HE3 LYS 98 OK 24 94 - 26 - ~2739=3, 2750/3.6=3...(11) HB VAL 14 - HE2 LYS 98 OK 24 99 - 24 - 349/3.6=4, 8809/3.6=4...(12) HB VAL 14 - HE3 LYS 98 OK 24 99 - 24 - 349/3.6=4, 8809/3.6=4...(12) HG3 LYS 13 - HE2 LYS 98 OK 14 68 - 22 - ~2739=2, 2743/3.0=2...(11) HG2 LYS 13 - HE2 LYS 98 OK 14 68 - 22 - ~2739=2, 2743/3.0=2...(11) HG2 LYS 13 - HE3 LYS 98 OK 14 67 - 21 - ~2739=2, 2743/3.0=2...(8) HG3 LYS 13 - HE3 LYS 98 OK 14 67 - 21 - ~2739=2, 2743/3.0=2...(8) HD3 LYS 98 - HB2 ASP 65 poor 10 70 - 14 - 2754=2, 1.8/2744=2...(5) HG3 ARG 66 - HB2 ASP 65 lone 5 61 - 9 - 4.6/6856=5 HB2 LYS 98 - HB2 ASP 65 lone 4 43 - 9 - 3.5/2744=1, 6862/4.6=1...(4) HG LEU 51 - HB2 ASP 65 lone 3 70 - 4 - QG2 THR 5 - HE2 LYS 98 lone 2 92 - 2 - QG2 THR 5 - HE3 LYS 98 lone 2 92 - 2 - HB2 LEU 51 - HB2 ASP 65 lone 2 67 - 3 - QD1 LEU 36 - HB2 ASP 65 lone 2 38 - 6 - 1064/4.6=3 QD1 LEU 36 - HE3 LYS 98 lone 2 65 - 3 - QD1 LEU 36 - HE2 LYS 98 lone 2 65 - 3 - QG2 THR 8 - HE2 LYS 98 lone 2 77 - 2 - QG2 THR 8 - HE3 LYS 98 lone 2 77 - 2 - HG2 LYS 13 - HB2 ASP 65 lone 1 40 - 3 - HG3 LYS 13 - HB2 ASP 65 lone 1 40 - 3 - HB VAL 14 - HB2 ASP 65 lone 1 68 - 2 - QG2 THR 8 - HB2 ASP 65 lone 0 47 - 1 - QG2 THR 5 - HB2 ASP 65 lone 0 59 - 1 - Peak 2764 from cnoeabs.peaks (2.44, 2.44, 41.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 HE3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 HB2 ASP 65 + HB2 ASP 65 OK 65 65 - 100 Peak 2765 from cnoeabs.peaks (2.44, 2.44, 41.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 HE2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 HB2 ASP 65 + HB2 ASP 65 OK 67 67 - 100 Reference assignment not found: HE3 LYS 98 - HE2 LYS 98 Peak 2767 from cnoeabs.peaks (3.81, 2.44, 41.65 ppm; 4.76 A): 3 out of 27 assignments used, quality = 0.96: * HA LYS 98 + HE3 LYS 98 OK 75 100 - 75 - 6.1=47, 2747/3.0=13...(17) HA LYS 98 + HE2 LYS 98 OK 75 100 - 75 - 6.1=47, 2747/3.0=13...(17) HB2 SER 105 + HE3 LYS 98 OK 38 100 - 38 - 2747/3.0=6, 2737/3.0=6...(11) HB3 SER 105 - HE3 LYS 98 OK 38 100 - 38 - 2747/3.0=6, 2737/3.0=6...(11) HB2 SER 105 - HE2 LYS 98 OK 38 100 - 38 - 2747/3.0=6, 2737/3.0=6...(11) HB3 SER 105 - HE2 LYS 98 OK 38 100 - 38 - 2747/3.0=6, 2737/3.0=6...(11) HA LYS 84 - HE2 LYS 98 OK 30 100 - 30 - 2737/3.0=4, 2747/3.0=4...(11) HA LYS 84 - HE3 LYS 98 OK 30 100 - 30 - 2737/3.0=4, 2747/3.0=4...(10) HA ALA 73 - HE3 LYS 98 OK 30 100 - 29 - 9903/3.6=7, 8491/3.6=6...(7) HA ALA 73 - HE2 LYS 98 OK 30 100 - 29 - 9903/3.6=7, 8491/3.6=6...(7) HB2 PHE 79 - HE3 LYS 98 OK 23 90 - 26 - 2.4/10701=4, ~10700=4...(11) HB2 PHE 79 - HE2 LYS 98 OK 23 89 - 26 - 2.4/10701=4, ~10700=4...(11) HA LYS 98 - HB2 ASP 65 poor 8 72 - 11 - 3.0/2714=2, 3.7/2724=2...(5) HB3 TRP 16 - HE3 LYS 98 lone 5 71 - 6 - HB3 TRP 16 - HE2 LYS 98 lone 4 71 - 6 - HA3 GLY 32 - HE3 LYS 98 lone 3 88 - 3 - HA3 GLY 32 - HE2 LYS 98 lone 3 88 - 3 - HA ALA 73 - HB2 ASP 65 lone 3 72 - 4 - ~7031=1 HA LYS 84 - HB2 ASP 65 lone 3 71 - 4 - HB2 PHE 79 - HB2 ASP 65 lone 2 58 - 4 - HB3 SER 107 - HE3 LYS 98 lone 2 63 - 3 - HB3 SER 107 - HE2 LYS 98 lone 2 63 - 3 - HB2 SER 105 - HB2 ASP 65 lone 1 72 - 2 - HB3 SER 105 - HB2 ASP 65 lone 1 72 - 2 - HA3 GLY 32 - HB2 ASP 65 lone 1 57 - 2 - HB3 TRP 16 - HB2 ASP 65 lone 1 44 - 2 - HB3 SER 107 - HB2 ASP 65 lone 0 38 - 1 - Peak 2770 from cnoeabs.peaks (0.25, 2.44, 41.65 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 98 + HE3 LYS 98 OK 100 100 - 100 - 3.6=100 HG2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 - 3.6=100 QG1 VAL 102 - HE3 LYS 98 OK 44 87 - 50 - 2740/3.0=12, 2730/3.6=10...(14) QG1 VAL 102 - HE2 LYS 98 OK 44 87 - 50 - 2740/3.0=12, 2730/3.6=10...(14) HG2 LYS 98 - HB2 ASP 65 OK 10 72 - 14 - 2724=3, 3.0/2744=2...(6) QG1 VAL 102 - HB2 ASP 65 lone 2 56 - 3 - Peak 2771 from cnoeabs.peaks (0.47, 2.44, 41.65 ppm; 4.30 A): 4 out of 18 assignments used, quality = 1.00: * HG3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 - 3.6=100 HG3 LYS 98 + HE2 LYS 98 OK 100 100 - 100 - 3.6=100 QD2 LEU 51 + HE3 LYS 98 OK 61 100 - 61 - 2741/3.0=8, 2721/3.6=8...(27) QD2 LEU 51 + HE2 LYS 98 OK 61 100 - 61 - 2741/3.0=8, 2721/3.6=8...(27) QG2 VAL 14 - HE3 LYS 98 OK 35 82 - 43 - 8095/3.6=13, 2741/3.0=6...(14) QG2 VAL 14 - HE2 LYS 98 OK 35 82 - 43 - 8095/3.6=13, 2741/3.0=6...(14) HB2 LYS 52 - HE3 LYS 98 OK 25 100 - 25 - 2741/3.0=5, 2721/3.6=4...(7) HB2 LYS 52 - HE2 LYS 98 OK 25 100 - 25 - 2741/3.0=5, 2721/3.6=4...(7) HG3 LYS 98 - HB2 ASP 65 OK 11 72 - 15 - 2734=3, 1.8/2724=2...(6) QD2 LEU 15 - HE3 LYS 98 OK 11 70 - 15 - 2741/3.0=2, 2721/3.6=2...(6) QD2 LEU 15 - HE2 LYS 98 OK 10 69 - 15 - 2741/3.0=2, 2721/3.6=2...(6) HG12 ILE 77 - HE3 LYS 98 lone 7 85 - 8 - 2741/3.0=1, 2721/3.6=1 HG12 ILE 77 - HE2 LYS 98 lone 7 85 - 8 - 2741/3.0=1, 2721/3.6=1 HB2 LYS 52 - HB2 ASP 65 lone 4 72 - 6 - QD2 LEU 51 - HB2 ASP 65 lone 4 72 - 5 - QD2 LEU 15 - HB2 ASP 65 lone 2 43 - 4 - 9702/4.6=2 QG2 VAL 14 - HB2 ASP 65 lone 1 52 - 2 - HG12 ILE 77 - HB2 ASP 65 lone 1 55 - 2 - Peak 2772 from cnoeabs.peaks (0.87, 2.44, 41.65 ppm; 3.48 A): 2 out of 51 assignments used, quality = 1.00: * HD2 LYS 98 + HE3 LYS 98 OK 100 100 - 100 - 3.0=100 HD2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 - 3.0=100 QD1 LEU 51 - HE3 LYS 98 OK 44 99 - 45 - 2752/3.0=4, 1487/3.6=3...(27) QD1 LEU 51 - HE2 LYS 98 OK 44 99 - 45 - 2752/3.0=4, 1487/3.6=3...(27) QG2 VAL 102 - HE3 LYS 98 OK 28 81 - 34 - 10303/3.6=5, ~2740=5...(14) QG2 VAL 102 - HE2 LYS 98 OK 27 80 - 34 - 10303/3.6=5, ~2740=5...(14) QG1 VAL 103 - HE3 LYS 98 OK 19 100 - 19 - 10226/3.6=3, 10833=2...(8) QG1 VAL 103 - HE2 LYS 98 OK 19 100 - 19 - 10226/3.6=3, 10833/1.8=2...(7) QG2 VAL 103 - HE3 LYS 98 OK 17 81 - 21 - 10226/3.6=5, 10719/3.0=3...(7) QG2 VAL 103 - HE2 LYS 98 OK 17 80 - 21 - 10226/3.6=5, 10719/3.0=3...(7) QD1 LEU 12 - HE3 LYS 98 OK 14 91 - 16 - 8772/3.6=2, ~10839=2...(6) QD1 LEU 12 - HE2 LYS 98 OK 14 90 - 15 - 8772/3.6=2, ~10839=2...(6) QG1 VAL 69 - HB2 ASP 65 OK 11 55 - 21 - 8452/1.8=5, 9801/3.0=4...(6) HD2 LYS 98 - HB2 ASP 65 OK 11 72 - 15 - 2744=3, 1.8/2754=2...(8) QG1 VAL 69 - HE3 LYS 98 OK 10 85 - 12 - ~10474=2, 2752/3.0=1 QG1 VAL 69 - HE2 LYS 98 OK 10 85 - 12 - ~10474=2, 2752/3.0=1 HG LEU 15 - HE3 LYS 98 lone 9 84 - 10 - HG LEU 15 - HE2 LYS 98 lone 8 84 - 10 - HB2 LYS 84 - HE3 LYS 98 poor 8 79 - 11 - ~2737=1 HB2 LYS 84 - HE2 LYS 98 poor 8 79 - 11 - ~2737=1 QG2 VAL 25 - HE3 LYS 98 lone 7 92 - 8 - QG2 VAL 25 - HE2 LYS 98 lone 7 92 - 8 - QD2 LEU 17 - HE3 LYS 98 lone 6 87 - 6 - 10303/3.6=1 QD2 LEU 17 - HE2 LYS 98 lone 5 87 - 6 - 10303/3.6=1 QG1 VAL 6 - HE3 LYS 98 lone 5 87 - 6 - QG1 VAL 6 - HE2 LYS 98 lone 5 87 - 6 - QG2 VAL 6 - HE3 LYS 98 lone 5 79 - 6 - QG2 VAL 6 - HE2 LYS 98 lone 5 79 - 6 - QG2 ILE 11 - HB2 ASP 65 lone 4 65 - 7 - 162/3.0=1 QG2 ILE 11 - HE3 LYS 98 lone 4 96 - 4 - QG2 ILE 11 - HE2 LYS 98 lone 4 95 - 4 - QG2 ILE 67 - HB2 ASP 65 lone 4 44 - 8 - 8436/3.0=3, 9704/4.6=3 QD1 LEU 17 - HE3 LYS 98 lone 3 75 - 4 - QD1 LEU 17 - HE2 LYS 98 lone 3 75 - 4 - QG2 VAL 25 - HB2 ASP 65 lone 3 61 - 5 - ~8950=1, 8969/4.6=1 QD1 LEU 51 - HB2 ASP 65 lone 3 69 - 5 - 8969/4.6=1 QD2 LEU 17 - HB2 ASP 65 lone 3 56 - 5 - 11147/4.0=1 QG2 ILE 67 - HE3 LYS 98 lone 3 71 - 4 - QG2 ILE 67 - HE2 LYS 98 lone 3 71 - 4 - QG1 VAL 103 - HB2 ASP 65 lone 2 71 - 3 - QD1 LEU 109 - HE3 LYS 98 lone 2 84 - 2 - QD1 LEU 17 - HB2 ASP 65 lone 2 47 - 4 - QD1 LEU 109 - HE2 LYS 98 lone 2 84 - 2 - QG2 VAL 103 - HB2 ASP 65 lone 2 51 - 4 - QD1 LEU 12 - HB2 ASP 65 lone 2 59 - 3 - QG2 VAL 102 - HB2 ASP 65 lone 1 51 - 2 - HG LEU 15 - HB2 ASP 65 lone 1 53 - 2 - HB2 LYS 84 - HB2 ASP 65 lone 1 49 - 2 - QG1 VAL 6 - HB2 ASP 65 lone 1 56 - 1 - QD1 LEU 109 - HB2 ASP 65 lone 1 53 - 1 - QG2 VAL 6 - HB2 ASP 65 lone 1 49 - 1 - Peak 2773 from cnoeabs.peaks (1.11, 2.44, 41.65 ppm; 3.33 A): 2 out of 33 assignments used, quality = 1.00: * HD3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 - 3.0=100 HD3 LYS 98 + HE2 LYS 98 OK 100 100 - 100 - 3.0=100 HB2 LEU 51 - HE3 LYS 98 OK 42 99 - 43 - 1455/3.6=5, 2743/3.0=4...(27) HB2 LEU 51 - HE2 LYS 98 OK 42 99 - 43 - 1455/3.6=5, 2743/3.0=4...(27) HG LEU 51 - HE3 LYS 98 OK 41 100 - 41 - 1471/3.6=5, 2743/3.0=4...(27) HG LEU 51 - HE2 LYS 98 OK 41 100 - 41 - 1471/3.6=5, 2743/3.0=4...(27) HB2 LYS 98 - HE3 LYS 98 OK 34 71 - 47 - 5.2=27, 2743/3.0=4...(15) HB2 LYS 98 - HE2 LYS 98 OK 34 71 - 47 - 5.2=27, 2743/3.0=4...(15) HG3 ARG 66 - HE3 LYS 98 OK 24 94 - 26 - ~2739=3, 2750/3.6=3...(11) HG3 ARG 66 - HE2 LYS 98 OK 24 94 - 26 - ~2739=3, 2750/3.6=3...(11) HB VAL 14 - HE3 LYS 98 OK 24 99 - 24 - 349/3.6=4, 8809/3.6=4...(12) HB VAL 14 - HE2 LYS 98 OK 24 99 - 24 - 349/3.6=4, 8809/3.6=4...(12) HG3 LYS 13 - HE2 LYS 98 OK 14 67 - 22 - ~2739=2, 2743/3.0=2...(11) HG2 LYS 13 - HE2 LYS 98 OK 14 67 - 22 - ~2739=2, 2743/3.0=2...(11) HG2 LYS 13 - HE3 LYS 98 OK 14 68 - 21 - ~2739=2, 2743/3.0=2...(8) HG3 LYS 13 - HE3 LYS 98 OK 14 68 - 21 - ~2739=2, 2743/3.0=2...(8) HD3 LYS 98 - HB2 ASP 65 OK 10 72 - 14 - 2754=2, 1.8/2744=2...(5) HG3 ARG 66 - HB2 ASP 65 lone 6 63 - 9 - 4.6/6856=5 HB2 LYS 98 - HB2 ASP 65 lone 4 44 - 9 - 3.5/2744=1, 6862/4.6=1...(4) HG LEU 51 - HB2 ASP 65 lone 3 72 - 4 - QG2 THR 5 - HE3 LYS 98 lone 2 92 - 2 - QG2 THR 5 - HE2 LYS 98 lone 2 92 - 2 - HB2 LEU 51 - HB2 ASP 65 lone 2 69 - 3 - QD1 LEU 36 - HB2 ASP 65 lone 2 40 - 6 - 1064/4.6=3 QD1 LEU 36 - HE3 LYS 98 lone 2 65 - 3 - QD1 LEU 36 - HE2 LYS 98 lone 2 65 - 3 - QG2 THR 8 - HE3 LYS 98 lone 2 77 - 2 - QG2 THR 8 - HE2 LYS 98 lone 2 77 - 2 - HG2 LYS 13 - HB2 ASP 65 lone 1 41 - 3 - HG3 LYS 13 - HB2 ASP 65 lone 1 41 - 3 - HB VAL 14 - HB2 ASP 65 lone 1 70 - 2 - QG2 THR 8 - HB2 ASP 65 lone 1 48 - 1 - QG2 THR 5 - HB2 ASP 65 lone 0 61 - 1 - Peak 2774 from cnoeabs.peaks (2.44, 2.44, 41.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 HE2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 HB2 ASP 65 + HB2 ASP 65 OK 67 67 - 100 Reference assignment not found: HE2 LYS 98 - HE3 LYS 98 Peak 2775 from cnoeabs.peaks (2.44, 2.44, 41.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 HE2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 HB2 ASP 65 + HB2 ASP 65 OK 69 69 - 100 Peak 2776 from cnoeabs.peaks (5.11, 3.27, 49.86 ppm; 3.07 A): 3 out of 4 assignments used, quality = 0.89: * HA PHE 99 + HD2 PRO 100 OK 80 100 - 80 - 3.8=54, 2779/1.8=23...(13) HA ASN 20 + HD2 PRO 100 OK 32 100 - 32 - 2778/1.8=8, 8583/3.0=3...(13) HA VAL 25 + HD2 PRO 100 OK 22 100 - 22 - 2778/1.8=5, 5707/4.5=3...(10) HA ASP 46 - HD2 PRO 100 lone 7 88 - 7 - 2778/1.8=2 Peak 2777 from cnoeabs.peaks (3.27, 5.11, 54.68 ppm; 3.40 A): 2 out of 2 assignments used, quality = 0.92: * HD2 PRO 100 + HA PHE 99 OK 91 100 - 91 - 3.8=74, 1.8/2779=27...(14) HB2 TRP 80 + HA PHE 99 OK 15 81 - 19 - 2793/3.8=3, 2801/4.8=3...(8) Peak 2778 from cnoeabs.peaks (5.11, 3.63, 49.86 ppm; 3.01 A): 3 out of 4 assignments used, quality = 0.88: * HA PHE 99 + HD3 PRO 100 OK 78 100 - 78 - 3.8=51, 3807/1.8=24...(13) HA ASN 20 + HD3 PRO 100 OK 30 100 - 30 - 2776/1.8=7, 8583/3.0=3...(12) HA VAL 25 + HD3 PRO 100 OK 21 100 - 21 - 2776/1.8=5, 5707/4.5=2...(10) HA ASP 46 - HD3 PRO 100 lone 6 88 - 7 - 2776/1.8=2 Peak 2779 from cnoeabs.peaks (3.63, 5.11, 54.68 ppm; 3.29 A): 3 out of 5 assignments used, quality = 0.91: * HD3 PRO 100 + HA PHE 99 OK 88 100 - 88 - 3.8=66, 1.8/2777=29...(14) HB2 SER 9 + HA PHE 99 OK 13 91 - 15 - 2786/3.8=2, 10733/3.0=2...(7) HB3 SER 9 + HA PHE 99 OK 13 88 - 15 - 2786/3.8=2, 10733/3.0=2...(7) HB3 SER 34 - HA PHE 99 lone 3 82 - 4 - HA2 GLY 30 - HA PHE 99 lone 2 98 - 2 - Peak 2780 from cnoeabs.peaks (4.50, 3.27, 49.86 ppm; 4.17 A): 2 out of 11 assignments used, quality = 1.00: * HA PRO 100 + HD2 PRO 100 OK 100 100 - 100 - 3.6=100 HA GLN 19 + HD2 PRO 100 OK 46 100 - 46 - 2804/3.0=8, 2788/1.8=7...(17) HA SER 9 - HD2 PRO 100 OK 19 75 - 26 - 3.0/2786=4, 3.0/2786=4...(11) HA GLN 89 - HD2 PRO 100 OK 17 100 - 17 - 2788/1.8=3, 3493/2.3=3...(6) HA ASN 68 - HD2 PRO 100 OK 15 99 - 15 - 2149/4.8=5, 2788/1.8=3...(5) HA ALA 45 - HD2 PRO 100 lone 9 98 - 9 - 2788/1.8=2, 4.9/2776=1...(4) HA TRP 60 - HD2 PRO 100 lone 8 99 - 8 - 2788/1.8=2, 1874/4.5=1 HA LYS 88 - HD2 PRO 100 lone 6 100 - 6 - HA SER 4 - HD2 PRO 100 lone 2 99 - 2 - HA TYR 39 - HD2 PRO 100 lone 2 87 - 3 - HA SER 107 - HD2 PRO 100 lone 2 93 - 2 - Peak 2781 from cnoeabs.peaks (2.37, 3.27, 49.86 ppm; 3.72 A): 2 out of 10 assignments used, quality = 1.00: * HB2 PRO 100 + HD2 PRO 100 OK 100 100 - 100 - 3.0=100 HB2 GLU 101 + HD2 PRO 100 OK 47 96 - 50 - 4.0/7261=17, 2789/1.8=7...(16) HG3 GLN 19 - HD2 PRO 100 OK 29 87 - 34 - 2789/1.8=4, 3.8/2780=4...(15) HB3 LEU 17 - HD2 PRO 100 OK 13 100 - 13 - 8541/4.5=3, 2789/1.8=2...(4) HG2 GLU 54 - HD2 PRO 100 OK 12 88 - 14 - 2789/1.8=2, 2813/3.0=1...(7) HB2 GLN 81 - HD2 PRO 100 lone 9 98 - 9 - 2789/1.8=1 HB2 PHE 41 - HD2 PRO 100 lone 6 97 - 6 - 1151/4.8=1 HG2 GLU 75 - HD2 PRO 100 lone 5 100 - 5 - HG2 GLN 50 - HD2 PRO 100 lone 4 91 - 4 - HG2 GLU 56 - HD2 PRO 100 lone 3 96 - 3 - Peak 2782 from cnoeabs.peaks (1.99, 3.27, 49.86 ppm; 2.92 A): 3 out of 13 assignments used, quality = 1.00: * HB3 PRO 100 + HD2 PRO 100 OK 96 100 - 96 - 3.0=94, 3.9/7261=10...(10) HG2 PRO 100 + HD2 PRO 100 OK 71 71 - 100 - 2.3=100 HG3 PRO 100 + HD2 PRO 100 OK 71 71 - 100 - 2.3=100 HB3 GLN 19 - HD2 PRO 100 OK 25 96 - 27 - 524/3.6=3, 528/3.0=3...(11) HB3 GLN 27 - HD2 PRO 100 OK 16 95 - 17 - 2817=2, 1.8/2817=2...(4) HB2 GLN 27 - HD2 PRO 100 OK 16 92 - 17 - 2817=2, 1.8/2817=2...(4) HB2 LYS 31 - HD2 PRO 100 lone 8 96 - 8 - 2817=2 HB2 GLN 72 - HD2 PRO 100 lone 4 100 - 4 - HB2 GLU 54 - HD2 PRO 100 lone 4 61 - 6 - HB ILE 90 - HD2 PRO 100 lone 4 99 - 4 - HB2 GLU 94 - HD2 PRO 100 lone 2 96 - 2 - HB VAL 69 - HD2 PRO 100 lone 2 88 - 2 - HB VAL 6 - HD2 PRO 100 lone 1 100 - 1 - Peak 2783 from cnoeabs.peaks (1.96, 3.27, 49.86 ppm; 2.82 A): 3 out of 19 assignments used, quality = 1.00: HG3 PRO 100 + HD2 PRO 100 OK 100 100 - 100 - 2.3=100 * HG2 PRO 100 + HD2 PRO 100 OK 100 100 - 100 - 2.3=100 HB3 PRO 100 + HD2 PRO 100 OK 64 71 - 89 - 3.0=85, 3.9/7261=9...(10) HB3 GLU 101 - HD2 PRO 100 OK 26 96 - 27 - 4.0/7261=9, 1.8/2781=4...(12) HB3 GLN 19 - HD2 PRO 100 OK 22 94 - 24 - 524/3.6=3, 528/3.0=3...(8) HB2 GLN 27 - HD2 PRO 100 OK 15 98 - 15 - 1.8/2817=2, 2791/1.8=1...(4) HB3 GLN 27 - HD2 PRO 100 OK 14 96 - 15 - 1.8/2817=2, 2817=1...(4) HB2 GLU 54 - HD2 PRO 100 lone 7 100 - 7 - HB2 LYS 31 - HD2 PRO 100 lone 6 95 - 6 - 2817=1 HB3 GLN 89 - HD2 PRO 100 lone 6 99 - 6 - HG13 ILE 90 - HD2 PRO 100 lone 4 99 - 4 - HB3 GLU 63 - HD2 PRO 100 lone 3 93 - 4 - 4.4/2787=1 HB ILE 90 - HD2 PRO 100 lone 3 85 - 3 - HB3 LEU 70 - HD2 PRO 100 lone 3 98 - 3 - HB2 GLN 72 - HD2 PRO 100 lone 3 77 - 3 - HB VAL 69 - HD2 PRO 100 lone 2 99 - 2 - HB2 GLU 94 - HD2 PRO 100 lone 2 94 - 2 - HG3 PRO 43 - HD2 PRO 100 lone 1 65 - 1 - HB VAL 6 - HD2 PRO 100 lone 1 73 - 1 - Peak 2784 from cnoeabs.peaks (1.96, 3.27, 49.86 ppm; 2.82 A): 3 out of 19 assignments used, quality = 1.00: * HG3 PRO 100 + HD2 PRO 100 OK 100 100 - 100 - 2.3=100 HG2 PRO 100 + HD2 PRO 100 OK 100 100 - 100 - 2.3=100 HB3 PRO 100 + HD2 PRO 100 OK 64 71 - 89 - 3.0=85, 3.9/7261=9...(10) HB3 GLU 101 - HD2 PRO 100 OK 26 96 - 27 - 4.0/7261=9, 1.8/2781=4...(12) HB3 GLN 19 - HD2 PRO 100 OK 22 94 - 24 - 524/3.6=3, 528/3.0=3...(8) HB2 GLN 27 - HD2 PRO 100 OK 15 98 - 15 - 1.8/2817=2, 2791/1.8=1...(4) HB3 GLN 27 - HD2 PRO 100 OK 14 96 - 15 - 1.8/2817=2, 2817=1...(4) HB2 GLU 54 - HD2 PRO 100 lone 7 100 - 7 - HB2 LYS 31 - HD2 PRO 100 lone 6 95 - 6 - 2817=1 HB3 GLN 89 - HD2 PRO 100 lone 6 99 - 6 - HG13 ILE 90 - HD2 PRO 100 lone 4 99 - 4 - HB3 GLU 63 - HD2 PRO 100 lone 3 93 - 4 - 4.4/2787=1 HB ILE 90 - HD2 PRO 100 lone 3 85 - 3 - HB3 LEU 70 - HD2 PRO 100 lone 3 98 - 3 - HB2 GLN 72 - HD2 PRO 100 lone 3 77 - 3 - HB VAL 69 - HD2 PRO 100 lone 2 99 - 2 - HB2 GLU 94 - HD2 PRO 100 lone 2 94 - 2 - HG3 PRO 43 - HD2 PRO 100 lone 1 65 - 1 - HB VAL 6 - HD2 PRO 100 lone 1 73 - 1 - Peak 2785 from cnoeabs.peaks (3.27, 3.27, 49.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + HD2 PRO 100 OK 100 100 - 100 Peak 2786 from cnoeabs.peaks (3.63, 3.27, 49.86 ppm; 2.64 A): 1 out of 5 assignments used, quality = 1.00: * HD3 PRO 100 + HD2 PRO 100 OK 100 100 - 100 - 1.8=100 HB2 SER 9 - HD2 PRO 100 OK 13 91 - 15 - 2810/3.0=2, 3809/3.8=1...(6) HB3 SER 9 - HD2 PRO 100 OK 13 88 - 15 - 2810/3.0=2, 3809/3.8=1...(6) HB3 SER 34 - HD2 PRO 100 lone 5 82 - 6 - HA2 GLY 30 - HD2 PRO 100 lone 2 98 - 2 - Peak 2787 from cnoeabs.peaks (8.85, 3.27, 49.86 ppm; 4.30 A): 3 out of 6 assignments used, quality = 0.94: * H GLU 101 + HD2 PRO 100 OK 88 100 - 88 - 7261=40, 7262/1.8=35...(14) H ALA 64 + HD2 PRO 100 OK 30 100 - 30 - 2795/1.8=6, 2811/3.0=5...(9) H TRP 80 + HD2 PRO 100 OK 28 81 - 35 - 7164=6, 2.9/2521=5...(10) H LYS 13 - HD2 PRO 100 OK 28 100 - 28 - 2795/1.8=6, 10800/3.8=6...(9) H SER 105 - HD2 PRO 100 OK 15 99 - 15 - 2795/1.8=4, 2811/3.0=2...(7) H LEU 15 - HD2 PRO 100 lone 4 59 - 7 - 10912/4.5=2 Peak 2788 from cnoeabs.peaks (4.50, 3.63, 49.86 ppm; 4.29 A): 2 out of 11 assignments used, quality = 1.00: * HA PRO 100 + HD3 PRO 100 OK 100 100 - 100 - 3.6=100 HA GLN 19 + HD3 PRO 100 OK 47 100 - 48 - 2780/1.8=8, 2804/3.0=8...(19) HA SER 9 - HD3 PRO 100 OK 19 75 - 25 - 2780/1.8=3, ~2786=3...(13) HA GLN 89 - HD3 PRO 100 OK 17 100 - 17 - 2780/1.8=3, 3493/2.3=3...(6) HA ASN 68 - HD3 PRO 100 OK 16 99 - 16 - 2149/4.8=5, 2780/1.8=3...(6) HA TRP 60 - HD3 PRO 100 lone 10 99 - 10 - 2780/1.8=1, 4.5/10177=1 HA ALA 45 - HD3 PRO 100 lone 10 98 - 10 - 2780/1.8=2, 4.9/2778=1...(4) HA LYS 88 - HD3 PRO 100 lone 6 100 - 6 - 2780/1.8=1 HA SER 4 - HD3 PRO 100 lone 3 99 - 2 - HA TYR 39 - HD3 PRO 100 lone 2 87 - 3 - HA SER 107 - HD3 PRO 100 lone 2 93 - 2 - Peak 2789 from cnoeabs.peaks (2.37, 3.63, 49.86 ppm; 3.79 A): 2 out of 10 assignments used, quality = 1.00: * HB2 PRO 100 + HD3 PRO 100 OK 100 100 - 100 - 3.0=100 HB2 GLU 101 + HD3 PRO 100 OK 49 96 - 51 - 4.0/7262=18, 2781/1.8=8...(16) HG3 GLN 19 - HD3 PRO 100 OK 30 87 - 35 - 2781/1.8=5, 2797/3.6=4...(15) HB3 LEU 17 - HD3 PRO 100 OK 13 100 - 13 - 8541/4.5=3, 2781/1.8=2...(4) HG2 GLU 54 - HD3 PRO 100 OK 13 88 - 15 - 2781/1.8=2, 2813/3.0=1...(7) HB2 GLN 81 - HD3 PRO 100 lone 9 98 - 9 - 2781/1.8=1 HB2 PHE 41 - HD3 PRO 100 lone 6 97 - 6 - 1151/4.8=1 HG2 GLU 75 - HD3 PRO 100 lone 6 100 - 6 - HG2 GLN 50 - HD3 PRO 100 lone 4 91 - 4 - HG2 GLU 56 - HD3 PRO 100 lone 4 96 - 4 - Peak 2790 from cnoeabs.peaks (1.99, 3.63, 49.86 ppm; 2.92 A): 3 out of 13 assignments used, quality = 1.00: * HB3 PRO 100 + HD3 PRO 100 OK 96 100 - 96 - 3.0=95, 3.9/7262=10...(10) HG2 PRO 100 + HD3 PRO 100 OK 71 71 - 100 - 2.3=100 HG3 PRO 100 + HD3 PRO 100 OK 71 71 - 100 - 2.3=100 HB3 GLN 19 - HD3 PRO 100 OK 25 96 - 27 - 524/3.6=3, 528/3.0=3...(11) HB3 GLN 27 - HD3 PRO 100 OK 20 95 - 21 - 4.5/10177=4, 2817/1.8=2...(5) HB2 GLN 27 - HD3 PRO 100 OK 19 92 - 21 - 4.5/10177=4, 2817/1.8=2...(5) HB2 LYS 31 - HD3 PRO 100 lone 8 96 - 9 - 2817/1.8=2, 2818=1 HB2 GLN 72 - HD3 PRO 100 lone 4 100 - 4 - HB2 GLU 54 - HD3 PRO 100 lone 4 61 - 7 - HB ILE 90 - HD3 PRO 100 lone 4 99 - 4 - HB VAL 69 - HD3 PRO 100 lone 2 88 - 2 - HB2 GLU 94 - HD3 PRO 100 lone 2 96 - 2 - HB VAL 6 - HD3 PRO 100 lone 1 100 - 1 - Peak 2791 from cnoeabs.peaks (1.96, 3.63, 49.86 ppm; 2.82 A): 3 out of 19 assignments used, quality = 1.00: HG3 PRO 100 + HD3 PRO 100 OK 100 100 - 100 - 2.3=100 * HG2 PRO 100 + HD3 PRO 100 OK 100 100 - 100 - 2.3=100 HB3 PRO 100 + HD3 PRO 100 OK 64 71 - 89 - 3.0=85, 3.9/7262=9...(10) HB3 GLU 101 - HD3 PRO 100 OK 26 96 - 27 - 4.0/7262=9, 1.8/2789=4...(12) HB3 GLN 19 - HD3 PRO 100 OK 22 94 - 24 - 524/3.6=3, 528/3.0=3...(8) HB2 GLN 27 - HD3 PRO 100 OK 18 98 - 18 - 4.5/10177=3, 1.8/2818=1...(5) HB3 GLN 27 - HD3 PRO 100 OK 17 96 - 18 - 4.5/10177=3, 2817/1.8=1...(5) HB2 GLU 54 - HD3 PRO 100 lone 7 100 - 7 - HB2 LYS 31 - HD3 PRO 100 lone 7 95 - 7 - HB3 GLN 89 - HD3 PRO 100 lone 6 99 - 6 - HG13 ILE 90 - HD3 PRO 100 lone 4 99 - 4 - HB3 GLU 63 - HD3 PRO 100 lone 4 93 - 4 - 4.4/2795=1 HB ILE 90 - HD3 PRO 100 lone 3 85 - 4 - HB3 LEU 70 - HD3 PRO 100 lone 3 98 - 3 - HB2 GLN 72 - HD3 PRO 100 lone 3 77 - 3 - HB VAL 69 - HD3 PRO 100 lone 2 99 - 2 - HB2 GLU 94 - HD3 PRO 100 lone 2 94 - 2 - HG3 PRO 43 - HD3 PRO 100 lone 1 65 - 1 - HB VAL 6 - HD3 PRO 100 lone 1 73 - 1 - Peak 2792 from cnoeabs.peaks (1.96, 3.63, 49.86 ppm; 2.82 A): 3 out of 19 assignments used, quality = 1.00: * HG3 PRO 100 + HD3 PRO 100 OK 100 100 - 100 - 2.3=100 HG2 PRO 100 + HD3 PRO 100 OK 100 100 - 100 - 2.3=100 HB3 PRO 100 + HD3 PRO 100 OK 64 71 - 89 - 3.0=85, 3.9/7262=9...(10) HB3 GLU 101 - HD3 PRO 100 OK 26 96 - 27 - 4.0/7262=9, 1.8/2789=4...(12) HB3 GLN 19 - HD3 PRO 100 OK 22 94 - 24 - 524/3.6=3, 528/3.0=3...(8) HB2 GLN 27 - HD3 PRO 100 OK 18 98 - 18 - 4.5/10177=3, 1.8/2818=1...(5) HB3 GLN 27 - HD3 PRO 100 OK 17 96 - 18 - 4.5/10177=3, 2817/1.8=1...(5) HB2 GLU 54 - HD3 PRO 100 lone 7 100 - 7 - HB2 LYS 31 - HD3 PRO 100 lone 7 95 - 7 - HB3 GLN 89 - HD3 PRO 100 lone 6 99 - 6 - HG13 ILE 90 - HD3 PRO 100 lone 4 99 - 4 - HB3 GLU 63 - HD3 PRO 100 lone 4 93 - 4 - 4.4/2795=1 HB ILE 90 - HD3 PRO 100 lone 3 85 - 4 - HB3 LEU 70 - HD3 PRO 100 lone 3 98 - 3 - HB2 GLN 72 - HD3 PRO 100 lone 3 77 - 3 - HB VAL 69 - HD3 PRO 100 lone 2 99 - 2 - HB2 GLU 94 - HD3 PRO 100 lone 2 94 - 2 - HG3 PRO 43 - HD3 PRO 100 lone 1 65 - 1 - HB VAL 6 - HD3 PRO 100 lone 1 73 - 1 - Peak 2793 from cnoeabs.peaks (3.27, 3.63, 49.86 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 100 + HD3 PRO 100 OK 100 100 - 100 - 1.8=100 HB2 TRP 80 - HD3 PRO 100 OK 13 81 - 16 - 2809/3.0=3, 2817/3.0=2...(9) Peak 2794 from cnoeabs.peaks (3.63, 3.63, 49.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 100 + HD3 PRO 100 OK 100 100 - 100 Peak 2795 from cnoeabs.peaks (8.85, 3.63, 49.86 ppm; 3.92 A): 5 out of 6 assignments used, quality = 0.94: * H GLU 101 + HD3 PRO 100 OK 85 100 - 85 - 7262=38, 7261/1.8=31...(14) H ALA 64 + HD3 PRO 100 OK 26 100 - 26 - 2787/1.8=5, 2811/3.0=4...(8) H LYS 13 + HD3 PRO 100 OK 24 100 - 24 - 10800/3.8=5, 2787/1.8=5...(9) H TRP 80 + HD3 PRO 100 OK 21 81 - 26 - 7164/1.8=6, 3.6/2793=4...(9) H SER 105 + HD3 PRO 100 OK 17 99 - 17 - 4.5/10177=6, 2787/1.8=3...(8) H LEU 15 - HD3 PRO 100 lone 3 59 - 5 - 10912/4.5=1 Peak 2796 from cnoeabs.peaks (4.50, 4.50, 64.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 100 + HA PRO 100 OK 100 100 - 100 Peak 2797 from cnoeabs.peaks (2.37, 4.50, 64.48 ppm; 2.89 A): 1 out of 10 assignments used, quality = 1.00: * HB2 PRO 100 + HA PRO 100 OK 100 100 - 100 - 2.3=100 HB2 GLU 101 - HA PRO 100 OK 28 96 - 29 - 2843/3.5=7, 4.1/10172=4...(9) HG3 GLN 19 - HA PRO 100 OK 26 87 - 30 - 542=4, 3.5/10173=4...(11) HG2 GLU 54 - HA PRO 100 lone 8 88 - 9 - 2813/2.3=1, 7264/3.5=1 HB3 LEU 17 - HA PRO 100 lone 7 100 - 7 - 7257/3.5=1 HB2 GLN 81 - HA PRO 100 lone 6 98 - 6 - 2843/3.5=1 HG2 GLU 75 - HA PRO 100 lone 5 100 - 5 - HB2 PHE 41 - HA PRO 100 lone 3 97 - 3 - HG2 GLN 50 - HA PRO 100 lone 2 91 - 3 - HG2 GLU 56 - HA PRO 100 lone 2 96 - 2 - Peak 2798 from cnoeabs.peaks (1.99, 4.50, 64.48 ppm; 2.89 A): 1 out of 13 assignments used, quality = 1.00: * HB3 PRO 100 + HA PRO 100 OK 100 100 - 100 - 2.3=100 HG2 PRO 100 - HA PRO 100 OK 40 71 - 56 - 3.8=42, 1.8/2820=6...(10) HG3 PRO 100 - HA PRO 100 OK 40 71 - 56 - 3.8=42, 1.8/2820=6...(10) HB3 GLN 19 - HA PRO 100 OK 30 96 - 32 - 524=6, 528/2.3=4...(16) HB3 GLN 27 - HA PRO 100 OK 12 95 - 12 - 2812=1, 2817/3.6=1...(4) HB2 GLN 27 - HA PRO 100 OK 11 92 - 12 - 2812=1, 2817/3.6=1...(5) HB2 GLN 72 - HA PRO 100 lone 9 100 - 9 - 4.0/10172=3, 7258/3.5=1 HB2 LYS 31 - HA PRO 100 lone 9 96 - 9 - 2812=1, 2813/2.3=1 HB2 GLU 54 - HA PRO 100 lone 4 61 - 7 - 4.0/10173=1 HB ILE 90 - HA PRO 100 lone 4 99 - 4 - HB2 GLU 94 - HA PRO 100 lone 3 96 - 3 - HB VAL 69 - HA PRO 100 lone 3 88 - 3 - HB VAL 6 - HA PRO 100 lone 1 100 - 1 - Peak 2799 from cnoeabs.peaks (1.96, 4.50, 64.48 ppm; 2.98 A): 3 out of 19 assignments used, quality = 0.96: HB3 PRO 100 + HA PRO 100 OK 71 71 - 100 - 2.3=100 * HG2 PRO 100 + HA PRO 100 OK 61 100 - 61 - 3.8=46, 1.8/2820=7...(10) HG3 PRO 100 + HA PRO 100 OK 61 100 - 61 - 3.8=46, 1.8/2820=7...(10) HB3 GLN 19 - HA PRO 100 OK 31 94 - 33 - 524=6, 528/2.3=4...(15) HB3 GLU 101 - HA PRO 100 OK 23 96 - 24 - 7265/3.5=6, 1.8/2797=5...(8) HB2 GLN 27 - HA PRO 100 OK 12 98 - 12 - 2807/2.3=1, 1.8/2812=1, 2812=1 HB3 GLN 27 - HA PRO 100 OK 11 96 - 12 - 2812=1, 2807/2.3=1, 2817/3.6=1 HB2 GLU 54 - HA PRO 100 lone 9 100 - 9 - 4.0/10173=1, 3.0/2797=1 HB2 LYS 31 - HA PRO 100 lone 8 95 - 8 - 2812=1, ~837=1 HB3 GLN 89 - HA PRO 100 lone 7 99 - 7 - 3509=2 HB2 GLN 72 - HA PRO 100 lone 7 77 - 9 - 4.0/10172=4, 7258/3.5=1 HG13 ILE 90 - HA PRO 100 lone 5 99 - 5 - HB3 GLU 63 - HA PRO 100 lone 4 93 - 5 - 4.4/2803=1, 7265/3.5=1 HB VAL 69 - HA PRO 100 lone 4 99 - 4 - HB3 LEU 70 - HA PRO 100 lone 3 98 - 3 - 4.6/6956=1 HB ILE 90 - HA PRO 100 lone 3 85 - 4 - HB2 GLU 94 - HA PRO 100 lone 3 94 - 3 - HG3 PRO 43 - HA PRO 100 lone 1 65 - 1 - HB VAL 6 - HA PRO 100 lone 1 73 - 1 - Peak 2800 from cnoeabs.peaks (1.96, 4.50, 64.48 ppm; 2.98 A): 3 out of 19 assignments used, quality = 0.96: HB3 PRO 100 + HA PRO 100 OK 71 71 - 100 - 2.3=100 HG2 PRO 100 + HA PRO 100 OK 61 100 - 61 - 3.8=46, 1.8/2820=7...(10) * HG3 PRO 100 + HA PRO 100 OK 61 100 - 61 - 3.8=46, 1.8/2820=7...(10) HB3 GLN 19 - HA PRO 100 OK 31 94 - 33 - 524=6, 528/2.3=4...(15) HB3 GLU 101 - HA PRO 100 OK 23 96 - 24 - 7265/3.5=6, 1.8/2797=5...(8) HB2 GLN 27 - HA PRO 100 OK 12 98 - 12 - 2807/2.3=1, 1.8/2812=1, 2812=1 HB3 GLN 27 - HA PRO 100 OK 11 96 - 12 - 2812=1, 2807/2.3=1, 2817/3.6=1 HB2 GLU 54 - HA PRO 100 lone 9 100 - 9 - 4.0/10173=1, 3.0/2797=1 HB2 LYS 31 - HA PRO 100 lone 8 95 - 8 - 2812=1, ~837=1 HB3 GLN 89 - HA PRO 100 lone 7 99 - 7 - 3509=2 HB2 GLN 72 - HA PRO 100 lone 7 77 - 9 - 4.0/10172=4, 7258/3.5=1 HG13 ILE 90 - HA PRO 100 lone 5 99 - 5 - HB3 GLU 63 - HA PRO 100 lone 4 93 - 5 - 4.4/2803=1, 7265/3.5=1 HB VAL 69 - HA PRO 100 lone 4 99 - 4 - HB3 LEU 70 - HA PRO 100 lone 3 98 - 3 - 4.6/6956=1 HB ILE 90 - HA PRO 100 lone 3 85 - 4 - HB2 GLU 94 - HA PRO 100 lone 3 94 - 3 - HG3 PRO 43 - HA PRO 100 lone 1 65 - 1 - HB VAL 6 - HA PRO 100 lone 1 73 - 1 - Peak 2801 from cnoeabs.peaks (3.27, 4.50, 64.48 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 100 + HA PRO 100 OK 100 100 - 100 - 3.6=100 HB2 TRP 80 - HA PRO 100 OK 27 81 - 34 - 2809/2.3=8, 7261/3.5=6...(9) Peak 2803 from cnoeabs.peaks (8.85, 4.50, 64.48 ppm; 3.96 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 101 + HA PRO 100 OK 100 100 - 100 - 3.5=100 H ALA 64 - HA PRO 100 OK 24 100 - 24 - 2811/2.3=5, 2819/2.3=4...(7) H LYS 13 - HA PRO 100 OK 21 100 - 21 - 2811/2.3=4, 10800/4.8=4...(7) H TRP 80 - HA PRO 100 OK 17 81 - 21 - 3.6/2801=5, 7164/3.6=4...(7) H SER 105 - HA PRO 100 OK 11 99 - 11 - 2795/3.6=3, 2811/2.3=2...(4) H LEU 15 - HA PRO 100 lone 2 59 - 4 - Peak 2804 from cnoeabs.peaks (4.50, 2.37, 32.06 ppm; 2.96 A): 1 out of 11 assignments used, quality = 1.00: * HA PRO 100 + HB2 PRO 100 OK 100 100 - 100 - 2.3=100 HA GLN 19 - HB2 PRO 100 OK 33 100 - 34 - 510=5, 2812/1.8=4...(12) HA SER 9 - HB2 PRO 100 OK 12 75 - 16 - 3.0/2810=3, 3.0/2810=3...(5) HA GLN 89 - HB2 PRO 100 OK 10 100 - 10 - 3493/2.3=1, 3493/2.3=1...(5) HA ASN 68 - HB2 PRO 100 lone 6 99 - 6 - HA ALA 45 - HB2 PRO 100 lone 5 98 - 5 - HA TRP 60 - HB2 PRO 100 lone 4 99 - 4 - HA LYS 88 - HB2 PRO 100 lone 4 100 - 4 - HA TYR 39 - HB2 PRO 100 lone 2 87 - 2 - HA SER 4 - HB2 PRO 100 lone 1 99 - 1 - HA SER 107 - HB2 PRO 100 lone 1 93 - 1 - Peak 2805 from cnoeabs.peaks (2.37, 2.37, 32.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 100 + HB2 PRO 100 OK 100 100 - 100 Peak 2806 from cnoeabs.peaks (1.99, 2.37, 32.06 ppm; 2.40 A): 3 out of 13 assignments used, quality = 1.00: * HB3 PRO 100 + HB2 PRO 100 OK 100 100 - 100 - 1.8=100 HG2 PRO 100 + HB2 PRO 100 OK 71 71 - 100 - 2.3=100 HG3 PRO 100 + HB2 PRO 100 OK 71 71 - 100 - 2.3=100 HB3 GLN 19 - HB2 PRO 100 OK 22 96 - 24 - 528=3, 524/2.3=3...(6) HB3 GLN 27 - HB2 PRO 100 OK 11 95 - 12 - 2813=2, 2817/3.0=1 HB2 GLN 27 - HB2 PRO 100 OK 11 92 - 12 - 2813=2, 1.8/2813=1 HB2 LYS 31 - HB2 PRO 100 lone 7 96 - 7 - 2813=1 HB2 GLN 72 - HB2 PRO 100 lone 5 100 - 5 - HB2 GLU 54 - HB2 PRO 100 lone 4 61 - 7 - HB ILE 90 - HB2 PRO 100 lone 3 99 - 3 - HB2 GLU 94 - HB2 PRO 100 lone 2 96 - 2 - HB VAL 69 - HB2 PRO 100 lone 1 88 - 2 - HB VAL 6 - HB2 PRO 100 lone 1 100 - 1 - Peak 2807 from cnoeabs.peaks (1.96, 2.37, 32.06 ppm; 2.48 A): 3 out of 19 assignments used, quality = 1.00: HG3 PRO 100 + HB2 PRO 100 OK 100 100 - 100 - 2.3=100 * HG2 PRO 100 + HB2 PRO 100 OK 100 100 - 100 - 2.3=100 HB3 PRO 100 + HB2 PRO 100 OK 71 71 - 100 - 1.8=100 HB3 GLU 101 - HB2 PRO 100 OK 23 96 - 24 - 3.0/2838=4, 4.0/7257=4...(12) HB3 GLN 19 - HB2 PRO 100 OK 23 94 - 25 - 528=4, 524/2.3=3...(7) HB2 GLN 27 - HB2 PRO 100 OK 12 98 - 12 - 2813=1, 1.8/2813=1 HB3 GLN 27 - HB2 PRO 100 OK 11 96 - 12 - 2813=1, 1.8/2813=1 HB2 GLU 54 - HB2 PRO 100 lone 9 100 - 9 - HB2 LYS 31 - HB2 PRO 100 lone 7 95 - 7 - 2813=1 HB3 GLN 89 - HB2 PRO 100 lone 5 99 - 5 - HG13 ILE 90 - HB2 PRO 100 lone 4 99 - 4 - HB3 GLU 63 - HB2 PRO 100 lone 4 93 - 4 - 4.4/2811=1 HB2 GLN 72 - HB2 PRO 100 lone 3 77 - 5 - 3.0/10922=1 HB ILE 90 - HB2 PRO 100 lone 3 85 - 3 - HB2 GLU 94 - HB2 PRO 100 lone 2 94 - 2 - HB VAL 69 - HB2 PRO 100 lone 2 99 - 2 - HB3 LEU 70 - HB2 PRO 100 lone 2 98 - 2 - HG3 PRO 43 - HB2 PRO 100 lone 0 65 - 1 - HB VAL 6 - HB2 PRO 100 lone 0 73 - 1 - Peak 2808 from cnoeabs.peaks (1.96, 2.37, 32.06 ppm; 2.48 A): 3 out of 19 assignments used, quality = 1.00: * HG3 PRO 100 + HB2 PRO 100 OK 100 100 - 100 - 2.3=100 HG2 PRO 100 + HB2 PRO 100 OK 100 100 - 100 - 2.3=100 HB3 PRO 100 + HB2 PRO 100 OK 71 71 - 100 - 1.8=100 HB3 GLU 101 - HB2 PRO 100 OK 23 96 - 24 - 3.0/2838=4, 4.0/7257=4...(12) HB3 GLN 19 - HB2 PRO 100 OK 23 94 - 25 - 528=4, 524/2.3=3...(7) HB2 GLN 27 - HB2 PRO 100 OK 12 98 - 12 - 2813=1, 1.8/2813=1 HB3 GLN 27 - HB2 PRO 100 OK 11 96 - 12 - 2813=1, 1.8/2813=1 HB2 GLU 54 - HB2 PRO 100 lone 9 100 - 9 - HB2 LYS 31 - HB2 PRO 100 lone 7 95 - 7 - 2813=1 HB3 GLN 89 - HB2 PRO 100 lone 5 99 - 5 - HG13 ILE 90 - HB2 PRO 100 lone 4 99 - 4 - HB3 GLU 63 - HB2 PRO 100 lone 4 93 - 4 - 4.4/2811=1 HB2 GLN 72 - HB2 PRO 100 lone 3 77 - 5 - 3.0/10922=1 HB ILE 90 - HB2 PRO 100 lone 3 85 - 3 - HB2 GLU 94 - HB2 PRO 100 lone 2 94 - 2 - HB VAL 69 - HB2 PRO 100 lone 2 99 - 2 - HB3 LEU 70 - HB2 PRO 100 lone 2 98 - 2 - HG3 PRO 43 - HB2 PRO 100 lone 0 65 - 1 - HB VAL 6 - HB2 PRO 100 lone 0 73 - 1 - Peak 2809 from cnoeabs.peaks (3.27, 2.37, 32.06 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 100 + HB2 PRO 100 OK 100 100 - 100 - 3.0=100 HB2 TRP 80 - HB2 PRO 100 OK 24 81 - 30 - 2801/2.3=5, 2817/1.8=5...(10) Peak 2810 from cnoeabs.peaks (3.63, 2.37, 32.06 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: * HD3 PRO 100 + HB2 PRO 100 OK 100 100 - 100 - 3.0=100 HB2 SER 9 - HB2 PRO 100 OK 27 91 - 30 - 2786/3.0=4, 2818/1.8=3...(14) HB3 SER 9 - HB2 PRO 100 OK 26 88 - 30 - 2786/3.0=4, 2818/1.8=3...(14) HB3 SER 34 - HB2 PRO 100 OK 11 82 - 13 - 8235/2.3=2, 8235/2.3=2...(5) HA2 GLY 30 - HB2 PRO 100 lone 5 98 - 5 - Peak 2811 from cnoeabs.peaks (8.85, 2.37, 32.06 ppm; 4.22 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 101 + HB2 PRO 100 OK 100 100 - 100 - 3.9=100 H ALA 64 - HB2 PRO 100 OK 32 100 - 32 - 2803/2.3=5, 2795/3.0=5...(11) H LYS 13 - HB2 PRO 100 OK 25 100 - 25 - 2803/2.3=5, 2795/3.0=5...(7) H TRP 80 - HB2 PRO 100 OK 24 81 - 29 - 3.6/2809=6, 7164/3.0=5...(9) H SER 105 - HB2 PRO 100 OK 15 99 - 15 - 2795/3.0=3, 2803/2.3=2...(7) H LEU 15 - HB2 PRO 100 lone 3 59 - 5 - Peak 2812 from cnoeabs.peaks (4.50, 1.99, 32.06 ppm; 3.00 A): 1 out of 44 assignments used, quality = 1.00: * HA PRO 100 + HB3 PRO 100 OK 100 100 - 100 - 2.3=100 HA GLN 19 - HB3 PRO 100 OK 38 100 - 39 - 2804/1.8=6, 508=5...(15) HA LYS 88 - HB2 LYS 31 OK 23 92 - 25 - 3394/1.8=4, 3.0/837=3...(12) HA SER 9 - HB3 PRO 100 OK 11 75 - 15 - 2804/1.8=2, ~2810=2...(6) HA GLN 89 - HB3 PRO 100 OK 11 100 - 11 - 2804/1.8=2, 3493/2.3=2...(5) HA PRO 100 - HB2 LYS 31 lone 9 92 - 10 - 2798=2, 2.3/2813=1...(4) HA PRO 100 - HB3 GLN 27 poor 9 62 - 14 - 2798=2, 2798/1.8=1...(5) HA PRO 100 - HB2 GLN 27 poor 8 59 - 14 - 2798=2, 2798/1.8=2...(5) HA ASN 68 - HB3 PRO 100 lone 7 99 - 7 - 2804/1.8=1 HA ALA 45 - HB3 PRO 100 lone 5 98 - 5 - HA LYS 88 - HB3 PRO 100 lone 5 100 - 4 - HA TRP 60 - HB3 PRO 100 lone 4 99 - 4 - HA ASN 68 - HB2 LYS 31 lone 4 90 - 5 - 4.4/844=1 HA SER 9 - HB3 GLN 27 poor 4 39 - 11 - 9035/4.6=3, ~733=1 HA SER 9 - HB2 GLN 27 poor 4 37 - 11 - 9035/4.6=3, ~733=1 HA GLN 89 - HB2 LYS 31 lone 4 92 - 4 - HA GLN 19 - HB2 LYS 31 lone 3 92 - 3 - HA ASN 68 - HB3 GLN 27 lone 2 60 - 3 - 3.6/6931=1 HA ASN 68 - HB2 GLN 27 lone 2 57 - 3 - 3.6/6931=1 HA TYR 39 - HB3 PRO 100 lone 2 87 - 2 - HA GLN 19 - HB3 GLN 27 lone 2 62 - 3 - HA GLN 19 - HB2 GLN 27 lone 2 59 - 3 - HA TRP 60 - HB2 LYS 31 lone 2 89 - 2 - HA SER 4 - HB3 PRO 100 lone 1 99 - 1 - HA SER 9 - HB2 LYS 31 lone 1 64 - 2 - HA GLN 89 - HB3 GLN 27 lone 1 62 - 2 - HA GLN 89 - HB2 GLN 27 lone 1 59 - 2 - HA SER 107 - HB3 PRO 100 lone 1 93 - 1 - HA TRP 60 - HB3 GLN 27 lone 1 59 - 2 - HA ALA 45 - HB2 LYS 31 lone 1 88 - 1 - HA TRP 60 - HB2 GLN 27 lone 1 56 - 2 - HA ALA 45 - HB3 GLN 27 lone 1 58 - 2 - HA LYS 88 - HB3 GLN 27 lone 1 62 - 1 - HA ALA 45 - HB2 GLN 27 lone 1 55 - 2 - HA LYS 88 - HB2 GLN 27 lone 1 59 - 1 - HA SER 4 - HB2 LYS 31 lone 1 90 - 1 - HA SER 107 - HB2 LYS 31 lone 0 81 - 1 - HA SER 107 - HB3 GLN 27 lone 0 53 - 1 - HA SER 4 - HB3 GLN 27 lone 0 60 - 1 - HA TYR 39 - HB3 GLN 27 lone 0 48 - 1 - HA SER 107 - HB2 GLN 27 lone 0 50 - 1 - HA SER 4 - HB2 GLN 27 lone 0 57 - 1 - HA TYR 39 - HB2 GLN 27 lone 0 45 - 1 - HA TYR 39 - HB2 LYS 31 lone 0 75 - 0 - Peak 2813 from cnoeabs.peaks (2.37, 1.99, 32.06 ppm; 2.44 A): 1 out of 40 assignments used, quality = 1.00: * HB2 PRO 100 + HB3 PRO 100 OK 100 100 - 100 - 1.8=100 HB2 GLU 101 - HB3 PRO 100 OK 25 96 - 26 - 2843/3.9=4, 2797/2.3=3...(8) HG3 GLN 19 - HB3 PRO 100 OK 21 87 - 25 - 2797/2.3=3, 544=2...(10) HG2 GLU 54 - HB3 PRO 100 lone 8 88 - 9 - HB2 PRO 100 - HB3 GLN 27 poor 8 62 - 12 - 2806=2, 2806/1.8=1, 3.0/2817=1 HB2 PRO 100 - HB2 GLN 27 poor 7 59 - 12 - 2806=2, 2806/1.8=1, 3.0/2817=1 HB2 PRO 100 - HB2 LYS 31 lone 7 92 - 7 - 2806=1 HB3 LEU 17 - HB3 PRO 100 lone 6 100 - 6 - HB2 GLN 81 - HB3 PRO 100 lone 5 98 - 5 - HB3 LEU 17 - HB3 GLN 27 lone 5 61 - 8 - 459/3.0=1 HB3 LEU 17 - HB2 GLN 27 lone 4 58 - 8 - 459/3.0=1 HG2 GLU 75 - HB3 PRO 100 lone 4 100 - 4 - HG2 GLN 50 - HB2 LYS 31 lone 2 79 - 3 - HB2 PHE 41 - HB3 PRO 100 lone 2 97 - 2 - HG2 GLN 50 - HB3 PRO 100 lone 2 91 - 2 - HG2 GLU 56 - HB3 PRO 100 lone 2 96 - 2 - HG2 GLN 50 - HB3 GLN 27 lone 1 51 - 2 - HG2 GLN 50 - HB2 GLN 27 lone 1 48 - 2 - HB3 LEU 17 - HB2 LYS 31 lone 1 91 - 1 - HB2 GLU 101 - HB3 GLN 27 lone 1 56 - 2 - HG2 GLU 54 - HB3 GLN 27 lone 1 49 - 2 - HB2 GLU 101 - HB2 GLN 27 lone 1 53 - 2 - HG3 GLN 19 - HB2 LYS 31 lone 1 75 - 1 - HG2 GLU 54 - HB2 GLN 27 lone 1 46 - 2 - HB2 GLU 101 - HB2 LYS 31 lone 1 86 - 1 - HG2 GLU 54 - HB2 LYS 31 lone 1 76 - 1 - HG3 GLN 19 - HB3 GLN 27 lone 1 48 - 1 - HG3 GLN 19 - HB2 GLN 27 lone 1 45 - 1 - HB2 PHE 41 - HB3 GLN 27 lone 1 57 - 1 - HB2 PHE 41 - HB2 GLN 27 lone 1 54 - 1 - HB2 GLN 81 - HB3 GLN 27 lone 0 57 - 1 - HG2 GLU 56 - HB2 LYS 31 lone 0 86 - 1 - HB2 GLN 81 - HB2 GLN 27 lone 0 55 - 1 - HG2 GLU 56 - HB3 GLN 27 lone 0 56 - 1 - HG2 GLU 56 - HB2 GLN 27 lone 0 53 - 1 - HG2 GLU 75 - HB2 LYS 31 lone 0 92 - 0 - HB2 GLN 81 - HB2 LYS 31 lone 0 87 - 0 - HG2 GLU 75 - HB3 GLN 27 lone 0 62 - 1 - HG2 GLU 75 - HB2 GLN 27 lone 0 59 - 1 - HB2 PHE 41 - HB2 LYS 31 lone 0 86 - 0 - Peak 2814 from cnoeabs.peaks (1.99, 1.99, 32.06 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 PRO 100 + HB3 PRO 100 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 85 85 - 100 HB3 GLN 27 + HB3 GLN 27 OK 54 54 - 100 HB2 GLN 27 + HB2 GLN 27 OK 49 49 - 100 Peak 2815 from cnoeabs.peaks (1.96, 1.99, 32.06 ppm; diagonal): 4 out of 4 assignments used, quality = 0.99: HB2 LYS 31 + HB2 LYS 31 OK 84 84 - 100 HB3 PRO 100 + HB3 PRO 100 OK 71 71 - 100 HB3 GLN 27 + HB3 GLN 27 OK 55 55 - 100 HB2 GLN 27 + HB2 GLN 27 OK 55 55 - 100 Reference assignment not found: HG2 PRO 100 - HB3 PRO 100 Peak 2816 from cnoeabs.peaks (1.96, 1.99, 32.06 ppm; diagonal): 4 out of 4 assignments used, quality = 0.99: HB2 LYS 31 + HB2 LYS 31 OK 84 84 - 100 HB3 PRO 100 + HB3 PRO 100 OK 71 71 - 100 HB3 GLN 27 + HB3 GLN 27 OK 55 55 - 100 HB2 GLN 27 + HB2 GLN 27 OK 55 55 - 100 Reference assignment not found: HG3 PRO 100 - HB3 PRO 100 Peak 2817 from cnoeabs.peaks (3.27, 1.99, 32.06 ppm; 3.69 A): 1 out of 8 assignments used, quality = 1.00: * HD2 PRO 100 + HB3 PRO 100 OK 100 100 - 100 - 3.0=100 HB2 TRP 80 - HB3 PRO 100 OK 24 81 - 30 - 2809/1.8=7, 2801/2.3=5...(9) HD2 PRO 100 - HB3 GLN 27 OK 16 62 - 25 - 1.8/2790=3, 2782=3...(11) HD2 PRO 100 - HB2 GLN 27 OK 15 59 - 25 - 1.8/2790=3, 2782=2...(11) HD2 PRO 100 - HB2 LYS 31 OK 11 92 - 12 - 1.8/2818=2, ~837=1...(5) HB2 TRP 80 - HB2 LYS 31 lone 1 69 - 1 - HB2 TRP 80 - HB3 GLN 27 lone 1 43 - 1 - HB2 TRP 80 - HB2 GLN 27 lone 1 41 - 1 - Peak 2818 from cnoeabs.peaks (3.63, 1.99, 32.06 ppm; 3.58 A): 1 out of 20 assignments used, quality = 1.00: * HD3 PRO 100 + HB3 PRO 100 OK 100 100 - 100 - 3.0=100 HB2 SER 9 - HB3 PRO 100 OK 26 91 - 29 - 2810/1.8=5, 2786/3.0=4...(12) HB3 SER 9 - HB3 PRO 100 OK 25 88 - 29 - 2810/1.8=5, ~2810=3...(12) HB3 SER 34 - HB3 GLN 27 OK 20 44 - 46 - 9115/4.0=7, 1.8/8230=7...(14) HD3 PRO 100 - HB3 GLN 27 OK 19 62 - 31 - 10177/4.5=6, 1.8/2817=3...(12) HB3 SER 34 - HB2 GLN 27 OK 19 42 - 46 - 9115/4.0=7, 1.8/8230=7...(14) HD3 PRO 100 - HB2 GLN 27 OK 18 59 - 31 - 10177/4.5=6, 1.8/2817=3...(12) HA2 GLY 30 - HB2 LYS 31 OK 13 87 - 15 - ~8203=8, 8184/4.6=6 HD3 PRO 100 - HB2 LYS 31 OK 12 92 - 13 - 1.8/2817=2, 2790=1...(6) HB3 SER 34 - HB3 PRO 100 OK 11 82 - 14 - 2810/1.8=2, 8235/2.3=2...(6) HB2 SER 9 - HB3 GLN 27 poor 8 51 - 16 - 10939/4.5=4, 9049/4.6=3...(4) HB3 SER 9 - HB3 GLN 27 poor 8 49 - 16 - 10939/4.5=4, 9049/4.6=3...(4) HB2 SER 9 - HB2 GLN 27 poor 8 48 - 16 - 10939/4.5=4, 9049/4.6=3...(4) HB3 SER 9 - HB2 GLN 27 poor 7 46 - 16 - 10939/4.5=4, 9049/4.6=3...(4) HA2 GLY 30 - HB3 PRO 100 lone 5 98 - 5 - HB2 SER 9 - HB2 LYS 31 lone 4 79 - 5 - 8209/4.6=3 HB3 SER 34 - HB2 LYS 31 lone 3 70 - 5 - 8209/4.6=2 HB3 SER 9 - HB2 LYS 31 lone 3 76 - 5 - 8209/4.6=3 HA2 GLY 30 - HB3 GLN 27 lone 2 57 - 3 - HA2 GLY 30 - HB2 GLN 27 lone 1 55 - 3 - Peak 2819 from cnoeabs.peaks (8.85, 1.99, 32.06 ppm; 3.96 A): 1 out of 24 assignments used, quality = 1.00: * H GLU 101 + HB3 PRO 100 OK 100 100 - 100 - 3.9=100 H ALA 64 - HB3 PRO 100 OK 30 100 - 30 - 2811/1.8=5, 2803/2.3=5...(11) H LYS 13 - HB3 PRO 100 OK 23 100 - 23 - 2811/1.8=4, 2803/2.3=4...(7) H TRP 80 - HB3 PRO 100 OK 21 81 - 25 - 7164/3.0=5, 2811/1.8=4...(8) H SER 105 - HB3 PRO 100 OK 15 99 - 15 - 2795/3.0=3, 2811/1.8=3...(6) H ALA 64 - HB3 GLN 27 OK 12 61 - 19 - 6831/3.0=3, 6833/3.0=2...(4) H ALA 64 - HB2 GLN 27 OK 11 58 - 19 - 6831/3.0=3, 6833/3.0=2...(4) H LYS 13 - HB3 GLN 27 poor 7 62 - 11 - 6110/4.0=4, 6126/4.6=2 H LYS 13 - HB2 GLN 27 poor 7 59 - 11 - 6110/4.0=4, 6126/4.6=2 H ALA 64 - HB2 LYS 31 lone 6 91 - 6 - 6836/3.0=1 H GLU 101 - HB3 GLN 27 lone 6 62 - 9 - 3.5/2798=1, 3.9/2806=1...(4) H GLU 101 - HB2 GLN 27 lone 5 59 - 9 - 3.5/2798=1, 3.9/2806=1...(4) H GLU 101 - HB2 LYS 31 lone 5 92 - 5 - 3.5/2798=1, 3.9/2813=1 H SER 105 - HB3 GLN 27 lone 4 59 - 7 - 10733/4.0=2, 10248/4.6=2 H SER 105 - HB2 GLN 27 lone 4 56 - 7 - 10733/4.0=2, 10248/4.6=2 H LYS 13 - HB2 LYS 31 lone 3 92 - 3 - H LEU 15 - HB3 PRO 100 lone 2 59 - 4 - H SER 105 - HB2 LYS 31 lone 2 89 - 2 - H TRP 80 - HB2 LYS 31 lone 1 69 - 2 - H LEU 15 - HB3 GLN 27 lone 1 30 - 4 - 6155/4.0=1 H LEU 15 - HB2 GLN 27 lone 1 28 - 4 - 6155/4.0=1 H TRP 80 - HB3 GLN 27 lone 1 43 - 2 - H TRP 80 - HB2 GLN 27 lone 1 41 - 2 - H LEU 15 - HB2 LYS 31 lone 1 49 - 1 - Peak 2820 from cnoeabs.peaks (4.50, 1.96, 27.17 ppm; 3.30 A): 3 out of 22 assignments used, quality = 0.96: * HA PRO 100 + HG2 PRO 100 OK 75 100 - 75 - 3.8=63, 2799/1.8=7...(10) HA PRO 100 + HG3 PRO 100 OK 75 100 - 75 - 3.8=63, 2799/1.8=7...(10) HA GLN 19 + HG2 PRO 100 OK 38 100 - 39 - 2804/2.3=6, 508=5...(11) HA GLN 19 - HG3 PRO 100 OK 38 100 - 39 - 2804/2.3=6, 508=5...(11) HA GLN 89 - HG3 PRO 100 OK 16 100 - 16 - 3493=3, 3493/1.8=2...(8) HA GLN 89 - HG2 PRO 100 OK 16 100 - 16 - 3493=3, 3493/1.8=2...(8) HA SER 9 - HG3 PRO 100 OK 13 75 - 17 - 2804/2.3=2, 2780/2.3=2...(8) HA SER 9 - HG2 PRO 100 OK 13 75 - 17 - 2804/2.3=2, 2780/2.3=2...(8) HA ASN 68 - HG2 PRO 100 lone 6 99 - 6 - 2780/2.3=1, 2788/2.3=1 HA ASN 68 - HG3 PRO 100 lone 6 99 - 6 - 2780/2.3=1, 2788/2.3=1 HA TRP 60 - HG3 PRO 100 lone 5 99 - 5 - HA TRP 60 - HG2 PRO 100 lone 5 99 - 5 - HA ALA 45 - HG2 PRO 100 lone 5 98 - 5 - HA ALA 45 - HG3 PRO 100 lone 5 98 - 5 - HA LYS 88 - HG3 PRO 100 lone 5 100 - 5 - 3.6/7578=1 HA LYS 88 - HG2 PRO 100 lone 5 100 - 5 - 3.6/7578=1 HA TYR 39 - HG2 PRO 100 lone 1 87 - 2 - HA TYR 39 - HG3 PRO 100 lone 1 87 - 2 - HA SER 4 - HG2 PRO 100 lone 1 99 - 1 - HA SER 4 - HG3 PRO 100 lone 1 99 - 1 - HA SER 107 - HG3 PRO 100 lone 1 93 - 1 - HA SER 107 - HG2 PRO 100 lone 1 93 - 1 - Peak 2821 from cnoeabs.peaks (2.37, 1.96, 27.17 ppm; 2.75 A): 2 out of 20 assignments used, quality = 1.00: * HB2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 - 2.3=100 HB2 PRO 100 + HG3 PRO 100 OK 100 100 - 100 - 2.3=100 HB2 GLU 101 - HG3 PRO 100 OK 34 96 - 35 - 2846=5, 3.0/2839=4...(10) HB2 GLU 101 - HG2 PRO 100 OK 34 96 - 35 - 2846=5, 3.0/2839=4...(10) HG3 GLN 19 - HG2 PRO 100 OK 21 87 - 24 - 2813/2.3=3, 544=2...(10) HG3 GLN 19 - HG3 PRO 100 OK 21 87 - 24 - 2813/2.3=3, 544=2...(10) HG2 GLU 54 - HG2 PRO 100 OK 10 88 - 11 - 1.8/1648=1, 1641=1, 2813/2.3=1 HG2 GLU 54 - HG3 PRO 100 OK 10 88 - 11 - 1.8/1648=1, 1641=1, 2813/2.3=1 HB3 LEU 17 - HG3 PRO 100 lone 6 100 - 6 - HB3 LEU 17 - HG2 PRO 100 lone 6 100 - 6 - HB2 GLN 81 - HG2 PRO 100 lone 6 98 - 6 - HB2 GLN 81 - HG3 PRO 100 lone 6 98 - 6 - HG2 GLU 75 - HG3 PRO 100 lone 4 100 - 4 - HG2 GLU 75 - HG2 PRO 100 lone 4 100 - 4 - HB2 PHE 41 - HG3 PRO 100 lone 2 97 - 2 - HB2 PHE 41 - HG2 PRO 100 lone 2 97 - 2 - HG2 GLN 50 - HG2 PRO 100 lone 2 91 - 2 - HG2 GLN 50 - HG3 PRO 100 lone 2 91 - 2 - HG2 GLU 56 - HG2 PRO 100 lone 2 96 - 2 - HG2 GLU 56 - HG3 PRO 100 lone 2 96 - 2 - Peak 2822 from cnoeabs.peaks (1.99, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 0.92: HG3 PRO 100 + HG3 PRO 100 OK 71 71 - 100 HG2 PRO 100 + HG2 PRO 100 OK 71 71 - 100 Reference assignment not found: HB3 PRO 100 - HG2 PRO 100 Peak 2823 from cnoeabs.peaks (1.96, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 100 + HG3 PRO 100 OK 100 100 - 100 * HG2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 Peak 2824 from cnoeabs.peaks (1.96, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 100 + HG3 PRO 100 OK 100 100 - 100 HG2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 Reference assignment not found: HG3 PRO 100 - HG2 PRO 100 Peak 2825 from cnoeabs.peaks (3.27, 1.96, 27.17 ppm; 2.88 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 - 2.3=100 HD2 PRO 100 + HG3 PRO 100 OK 100 100 - 100 - 2.3=100 HB2 TRP 80 - HG2 PRO 100 OK 14 81 - 17 - 2809/2.3=4, 2793/2.3=4...(6) HB2 TRP 80 - HG3 PRO 100 OK 14 81 - 17 - 2809/2.3=4, 2793/2.3=4...(6) Peak 2826 from cnoeabs.peaks (3.63, 1.96, 27.17 ppm; 2.88 A): 2 out of 10 assignments used, quality = 1.00: * HD3 PRO 100 + HG2 PRO 100 OK 100 100 - 100 - 2.3=100 HD3 PRO 100 + HG3 PRO 100 OK 100 100 - 100 - 2.3=100 HB2 SER 9 - HG2 PRO 100 OK 15 91 - 16 - 2786/2.3=3, 2810/2.3=3...(5) HB2 SER 9 - HG3 PRO 100 OK 15 91 - 16 - 2786/2.3=3, 2810/2.3=3...(5) HB3 SER 9 - HG2 PRO 100 OK 14 88 - 16 - 2786/2.3=3, 2810/2.3=3...(6) HB3 SER 9 - HG3 PRO 100 OK 14 88 - 16 - 2786/2.3=3, 2810/2.3=3...(6) HB3 SER 34 - HG3 PRO 100 lone 8 82 - 10 - 1.8/8230=2, 2786/2.3=1...(6) HB3 SER 34 - HG2 PRO 100 lone 8 82 - 10 - 1.8/8230=2, 2786/2.3=1...(6) HA2 GLY 30 - HG2 PRO 100 lone 3 98 - 2 - HA2 GLY 30 - HG3 PRO 100 lone 3 98 - 2 - Peak 2827 from cnoeabs.peaks (8.85, 1.96, 27.17 ppm; 3.45 A): 3 out of 12 assignments used, quality = 0.95: * H GLU 101 + HG2 PRO 100 OK 73 100 - 73 - 7262/2.3=23, 7261/2.3=22...(13) H GLU 101 + HG3 PRO 100 OK 73 100 - 73 - 7262/2.3=23, 7261/2.3=22...(13) H ALA 64 + HG2 PRO 100 OK 29 100 - 29 - 6832=5, 6832/1.8=4...(10) H ALA 64 - HG3 PRO 100 OK 29 100 - 29 - 6832=5, 6832/1.8=4...(10) H LYS 13 - HG3 PRO 100 OK 16 100 - 16 - 2795/2.3=4, 2787/2.3=3...(5) H LYS 13 - HG2 PRO 100 OK 16 100 - 16 - 2795/2.3=4, 2787/2.3=3...(5) H TRP 80 - HG3 PRO 100 OK 14 81 - 18 - 7164/2.3=4, 2795/2.3=3...(7) H TRP 80 - HG2 PRO 100 OK 14 81 - 18 - 7164/2.3=4, 2795/2.3=3...(7) H SER 105 - HG2 PRO 100 lone 9 99 - 9 - 2795/2.3=3, 2787/2.3=2...(5) H SER 105 - HG3 PRO 100 lone 9 99 - 9 - 2795/2.3=3, 2787/2.3=2...(5) H LEU 15 - HG2 PRO 100 lone 2 59 - 3 - H LEU 15 - HG3 PRO 100 lone 2 59 - 3 - Peak 2828 from cnoeabs.peaks (4.50, 1.96, 27.17 ppm; 3.30 A): 3 out of 22 assignments used, quality = 0.96: HA PRO 100 + HG2 PRO 100 OK 75 100 - 75 - 3.8=63, 2799/1.8=7...(10) * HA PRO 100 + HG3 PRO 100 OK 75 100 - 75 - 3.8=63, 2799/1.8=7...(10) HA GLN 19 + HG2 PRO 100 OK 38 100 - 39 - 2804/2.3=6, 508=5...(11) HA GLN 19 - HG3 PRO 100 OK 38 100 - 39 - 2804/2.3=6, 508=5...(11) HA GLN 89 - HG3 PRO 100 OK 16 100 - 16 - 3493=3, 3493/1.8=2...(8) HA GLN 89 - HG2 PRO 100 OK 16 100 - 16 - 3493=3, 3493/1.8=2...(8) HA SER 9 - HG3 PRO 100 OK 13 75 - 17 - 2804/2.3=2, 2780/2.3=2...(8) HA SER 9 - HG2 PRO 100 OK 13 75 - 17 - 2804/2.3=2, 2780/2.3=2...(8) HA ASN 68 - HG2 PRO 100 lone 6 99 - 6 - 2780/2.3=1, 2788/2.3=1 HA ASN 68 - HG3 PRO 100 lone 6 99 - 6 - 2780/2.3=1, 2788/2.3=1 HA TRP 60 - HG3 PRO 100 lone 5 99 - 5 - HA TRP 60 - HG2 PRO 100 lone 5 99 - 5 - HA ALA 45 - HG2 PRO 100 lone 5 98 - 5 - HA ALA 45 - HG3 PRO 100 lone 5 98 - 5 - HA LYS 88 - HG3 PRO 100 lone 5 100 - 5 - 3.6/7578=1 HA LYS 88 - HG2 PRO 100 lone 5 100 - 5 - 3.6/7578=1 HA TYR 39 - HG2 PRO 100 lone 1 87 - 2 - HA TYR 39 - HG3 PRO 100 lone 1 87 - 2 - HA SER 4 - HG2 PRO 100 lone 1 99 - 1 - HA SER 4 - HG3 PRO 100 lone 1 99 - 1 - HA SER 107 - HG3 PRO 100 lone 1 93 - 1 - HA SER 107 - HG2 PRO 100 lone 1 93 - 1 - Peak 2829 from cnoeabs.peaks (2.37, 1.96, 27.17 ppm; 2.75 A): 2 out of 20 assignments used, quality = 1.00: HB2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 - 2.3=100 * HB2 PRO 100 + HG3 PRO 100 OK 100 100 - 100 - 2.3=100 HB2 GLU 101 - HG3 PRO 100 OK 34 96 - 35 - 2846=5, 3.0/2839=4...(10) HB2 GLU 101 - HG2 PRO 100 OK 34 96 - 35 - 2846=5, 3.0/2839=4...(10) HG3 GLN 19 - HG2 PRO 100 OK 21 87 - 24 - 2813/2.3=3, 544=2...(10) HG3 GLN 19 - HG3 PRO 100 OK 21 87 - 24 - 2813/2.3=3, 544=2...(10) HG2 GLU 54 - HG2 PRO 100 OK 10 88 - 11 - 1.8/1648=1, 1641=1, 2813/2.3=1 HG2 GLU 54 - HG3 PRO 100 OK 10 88 - 11 - 1.8/1648=1, 1641=1, 2813/2.3=1 HB3 LEU 17 - HG3 PRO 100 lone 6 100 - 6 - HB3 LEU 17 - HG2 PRO 100 lone 6 100 - 6 - HB2 GLN 81 - HG2 PRO 100 lone 6 98 - 6 - HB2 GLN 81 - HG3 PRO 100 lone 6 98 - 6 - HG2 GLU 75 - HG3 PRO 100 lone 4 100 - 4 - HG2 GLU 75 - HG2 PRO 100 lone 4 100 - 4 - HB2 PHE 41 - HG3 PRO 100 lone 2 97 - 2 - HB2 PHE 41 - HG2 PRO 100 lone 2 97 - 2 - HG2 GLN 50 - HG2 PRO 100 lone 2 91 - 2 - HG2 GLN 50 - HG3 PRO 100 lone 2 91 - 2 - HG2 GLU 56 - HG2 PRO 100 lone 2 96 - 2 - HG2 GLU 56 - HG3 PRO 100 lone 2 96 - 2 - Peak 2830 from cnoeabs.peaks (1.99, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 0.92: HG3 PRO 100 + HG3 PRO 100 OK 71 71 - 100 HG2 PRO 100 + HG2 PRO 100 OK 71 71 - 100 Reference assignment not found: HB3 PRO 100 - HG3 PRO 100 Peak 2831 from cnoeabs.peaks (1.96, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 100 + HG3 PRO 100 OK 100 100 - 100 HG2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 Reference assignment not found: HG2 PRO 100 - HG3 PRO 100 Peak 2832 from cnoeabs.peaks (1.96, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 100 + HG3 PRO 100 OK 100 100 - 100 HG2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 Peak 2833 from cnoeabs.peaks (3.27, 1.96, 27.17 ppm; 2.88 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 - 2.3=100 * HD2 PRO 100 + HG3 PRO 100 OK 100 100 - 100 - 2.3=100 HB2 TRP 80 - HG2 PRO 100 OK 14 81 - 17 - 2809/2.3=4, 2793/2.3=4...(6) HB2 TRP 80 - HG3 PRO 100 OK 14 81 - 17 - 2809/2.3=4, 2793/2.3=4...(6) Peak 2834 from cnoeabs.peaks (3.63, 1.96, 27.17 ppm; 2.88 A): 2 out of 10 assignments used, quality = 1.00: HD3 PRO 100 + HG2 PRO 100 OK 100 100 - 100 - 2.3=100 * HD3 PRO 100 + HG3 PRO 100 OK 100 100 - 100 - 2.3=100 HB2 SER 9 - HG2 PRO 100 OK 15 91 - 16 - 2786/2.3=3, 2810/2.3=3...(5) HB2 SER 9 - HG3 PRO 100 OK 15 91 - 16 - 2786/2.3=3, 2810/2.3=3...(5) HB3 SER 9 - HG2 PRO 100 OK 14 88 - 16 - 2786/2.3=3, 2810/2.3=3...(6) HB3 SER 9 - HG3 PRO 100 OK 14 88 - 16 - 2786/2.3=3, 2810/2.3=3...(6) HB3 SER 34 - HG3 PRO 100 lone 8 82 - 10 - 1.8/8230=2, 2786/2.3=1...(6) HB3 SER 34 - HG2 PRO 100 lone 8 82 - 10 - 1.8/8230=2, 2786/2.3=1...(6) HA2 GLY 30 - HG2 PRO 100 lone 3 98 - 2 - HA2 GLY 30 - HG3 PRO 100 lone 3 98 - 2 - Peak 2835 from cnoeabs.peaks (8.85, 1.96, 27.17 ppm; 3.45 A): 3 out of 12 assignments used, quality = 0.95: H GLU 101 + HG2 PRO 100 OK 73 100 - 73 - 7262/2.3=23, 7261/2.3=22...(13) * H GLU 101 + HG3 PRO 100 OK 73 100 - 73 - 7262/2.3=23, 7261/2.3=22...(13) H ALA 64 + HG2 PRO 100 OK 29 100 - 29 - 6832=5, 6832/1.8=4...(10) H ALA 64 - HG3 PRO 100 OK 29 100 - 29 - 6832=5, 6832/1.8=4...(10) H LYS 13 - HG3 PRO 100 OK 16 100 - 16 - 2795/2.3=4, 2787/2.3=3...(5) H LYS 13 - HG2 PRO 100 OK 16 100 - 16 - 2795/2.3=4, 2787/2.3=3...(5) H TRP 80 - HG3 PRO 100 OK 14 81 - 18 - 7164/2.3=4, 2795/2.3=3...(7) H TRP 80 - HG2 PRO 100 OK 14 81 - 18 - 7164/2.3=4, 2795/2.3=3...(7) H SER 105 - HG2 PRO 100 lone 9 99 - 9 - 2795/2.3=3, 2787/2.3=2...(5) H SER 105 - HG3 PRO 100 lone 9 99 - 9 - 2795/2.3=3, 2787/2.3=2...(5) H LEU 15 - HG2 PRO 100 lone 2 59 - 3 - H LEU 15 - HG3 PRO 100 lone 2 59 - 3 - Peak 2836 from cnoeabs.peaks (8.85, 4.42, 56.12 ppm; 3.13 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 101 + HA GLU 101 OK 100 100 - 100 - 3.0=100 H ALA 64 - HA GLU 101 OK 13 100 - 13 - 7270/3.6=2, 6832/3.0=2...(5) H LYS 13 - HA GLU 101 OK 10 100 - 10 - 7270/3.6=3, 2843/3.0=1 H SER 105 - HA GLU 101 lone 6 99 - 6 - 7270/3.6=1 H TRP 80 - HA GLU 101 lone 5 81 - 7 - 2811/4.9=1 H LEU 15 - HA GLU 101 lone 1 59 - 2 - Peak 2837 from cnoeabs.peaks (4.42, 4.42, 56.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 101 + HA GLU 101 OK 100 100 - 100 Peak 2838 from cnoeabs.peaks (2.35, 4.42, 56.12 ppm; 2.87 A): 2 out of 12 assignments used, quality = 0.97: * HB2 GLU 101 + HA GLU 101 OK 94 100 - 94 - 3.0=86, 1.8/2839=12...(23) HB2 PRO 100 + HA GLU 101 OK 54 96 - 57 - 4.9=20, 7257/3.0=8...(20) HB2 GLN 81 - HA GLU 101 OK 18 100 - 18 - 2844=4, 2843/3.0=2...(5) HG2 GLU 54 - HA GLU 101 OK 16 99 - 16 - 1.8/2840=2, 3.0/2851=2...(4) HB3 LEU 17 - HA GLU 101 OK 13 99 - 13 - 3.1/10204=2, 3.1/10204=2...(4) HG2 GLU 75 - HA GLU 101 lone 9 93 - 10 - 3.0/2840=1, 3.0/2840=1 HG3 GLN 19 - HA GLU 101 lone 4 59 - 7 - 7257/3.0=1 HB3 ASP 26 - HA GLU 101 lone 2 79 - 2 - HB2 PHE 41 - HA GLU 101 lone 1 79 - 2 - HG2 GLU 56 - HA GLU 101 lone 1 77 - 1 - HB2 ASP 26 - HA GLU 101 lone 1 70 - 1 - HG2 GLN 50 - HA GLU 101 lone 1 65 - 1 - Peak 2839 from cnoeabs.peaks (1.95, 4.42, 56.12 ppm; 2.94 A): 3 out of 16 assignments used, quality = 0.99: * HB3 GLU 101 + HA GLU 101 OK 97 100 - 97 - 3.0=92, 1.8/2838=15...(20) HG2 PRO 100 + HA GLU 101 OK 50 96 - 52 - 2.3/2838=7, ~7261=6...(19) HG3 PRO 100 + HA GLU 101 OK 50 96 - 52 - 2.3/2838=7, ~7261=6...(19) HB2 GLU 54 - HA GLU 101 OK 19 99 - 19 - 2851=4, 2846/3.0=2...(5) HB3 GLU 63 - HA GLU 101 OK 10 100 - 10 - 2851=2, 7265/3.0=1...(4) HG13 ILE 90 - HA GLU 101 lone 8 100 - 8 - 2851=2 HB3 GLN 19 - HA GLU 101 lone 6 71 - 8 - 1.8/2840=1, 7260/3.0=1 HB2 GLU 94 - HA GLU 101 lone 3 71 - 5 - HB VAL 69 - HA GLU 101 lone 3 85 - 3 - HB2 GLN 27 - HA GLU 101 lone 2 81 - 3 - HB3 GLN 27 - HA GLU 101 lone 2 75 - 3 - HB3 LEU 70 - HA GLU 101 lone 2 100 - 2 - HB3 GLN 89 - HA GLU 101 lone 2 100 - 2 - HB2 GLU 56 - HA GLU 101 lone 1 71 - 2 - HG3 PRO 43 - HA GLU 101 lone 1 91 - 1 - HB2 LYS 31 - HA GLU 101 lone 1 73 - 1 - Peak 2840 from cnoeabs.peaks (2.28, 4.42, 56.12 ppm; 2.66 A): 5 out of 16 assignments used, quality = 0.93: HG3 GLU 101 + HA GLU 101 OK 68 100 - 68 - 4.0=28, 1.8/2865=13...(26) * HG2 GLU 101 + HA GLU 101 OK 68 100 - 68 - 4.0=28, 1.8/2865=13...(26) HB3 GLN 72 + HA GLU 101 OK 12 100 - 12 - 10491/3.0=3, 4.0/2842=2 HG3 GLU 54 + HA GLU 101 OK 12 91 - 13 - 1.8/2838=2, 3.0/2851=2...(5) HG2 GLN 72 + HA GLU 101 OK 11 98 - 11 - 2303/3.6=3, 5.1/2842=1...(4) HB3 GLU 75 - HA GLU 101 lone 9 99 - 9 - 10491/3.0=1 HB2 GLU 75 - HA GLU 101 lone 9 98 - 9 - 10491/3.0=1 HB2 GLN 19 - HA GLU 101 lone 6 92 - 7 - 7266/3.0=1 HG3 GLU 94 - HA GLU 101 lone 2 79 - 3 - HG2 GLN 96 - HA GLU 101 lone 2 95 - 2 - HG2 GLN 86 - HA GLU 101 lone 2 100 - 1 - HG2 GLN 49 - HA GLU 101 lone 1 96 - 1 - HB3 GLN 49 - HA GLU 101 lone 1 73 - 2 - HB2 GLN 86 - HA GLU 101 lone 1 95 - 1 - HB2 ASP 26 - HA GLU 101 lone 1 59 - 1 - HG2 GLN 89 - HA GLU 101 lone 1 65 - 1 - Peak 2841 from cnoeabs.peaks (2.28, 4.42, 56.12 ppm; 2.66 A): 5 out of 16 assignments used, quality = 0.93: * HG3 GLU 101 + HA GLU 101 OK 68 100 - 68 - 4.0=28, 1.8/2865=13...(26) HG2 GLU 101 + HA GLU 101 OK 68 100 - 68 - 4.0=28, 1.8/2865=13...(26) HB3 GLN 72 + HA GLU 101 OK 12 100 - 12 - 10491/3.0=3, 4.0/2842=2 HG3 GLU 54 + HA GLU 101 OK 12 90 - 13 - 1.8/2838=2, 3.0/2851=2...(5) HG2 GLN 72 + HA GLU 101 OK 11 99 - 11 - 2303/3.6=3, 5.1/2842=1...(4) HB3 GLU 75 - HA GLU 101 lone 9 98 - 9 - 10491/3.0=1 HB2 GLU 75 - HA GLU 101 lone 9 98 - 9 - 10491/3.0=1 HB2 GLN 19 - HA GLU 101 lone 6 91 - 7 - 7266/3.0=1 HG3 GLU 94 - HA GLU 101 lone 2 77 - 3 - HG2 GLN 96 - HA GLU 101 lone 2 94 - 2 - HG2 GLN 86 - HA GLU 101 lone 2 100 - 1 - HG2 GLN 49 - HA GLU 101 lone 1 96 - 1 - HB2 GLN 86 - HA GLU 101 lone 1 94 - 1 - HB3 GLN 49 - HA GLU 101 lone 1 71 - 2 - HB2 ASP 26 - HA GLU 101 lone 1 61 - 1 - HG2 GLN 89 - HA GLU 101 lone 1 63 - 1 - Peak 2842 from cnoeabs.peaks (7.76, 4.42, 56.12 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.99: * H VAL 102 + HA GLU 101 OK 99 100 - 99 - 3.6=98, 7268/3.0=21...(10) H GLN 72 - HA GLU 101 OK 30 100 - 30 - 7268/3.0=10, 2856/3.0=4...(9) HD22 ASN 71 - HA GLU 101 lone 7 82 - 8 - 7268/3.0=3, ~10198=2 Peak 2843 from cnoeabs.peaks (8.85, 2.35, 29.35 ppm; 3.62 A): 1 out of 12 assignments used, quality = 0.91: * H GLU 101 + HB2 GLU 101 OK 91 100 - 91 - 4.0=73, 7268/4.1=15...(15) H GLU 101 - HB2 GLN 81 OK 18 100 - 18 - 3.0/2844=4, 7264=3...(7) H TRP 80 - HB2 GLN 81 OK 18 80 - 22 - 10356/4.0=15...(4) H ALA 64 - HB2 GLU 101 OK 15 100 - 15 - 2836/3.0=3, 6832/1.8=3...(5) H LYS 13 - HB2 GLU 101 OK 13 100 - 13 - 7270/4.1=3, 2836/3.0=2...(5) H TRP 80 - HB2 GLU 101 lone 7 81 - 9 - 4.6/10192=3, 2836/3.0=1 H SER 105 - HB2 GLU 101 lone 7 99 - 7 - 2836/3.0=1, 7270/4.1=1 H LYS 13 - HB2 GLN 81 lone 7 100 - 7 - H ALA 64 - HB2 GLN 81 lone 5 100 - 5 - H SER 105 - HB2 GLN 81 lone 4 99 - 4 - 10616/4.6=1 H LEU 15 - HB2 GLU 101 lone 2 59 - 3 - H LEU 15 - HB2 GLN 81 lone 2 59 - 3 - Peak 2844 from cnoeabs.peaks (4.42, 2.35, 29.35 ppm; 3.16 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 101 + HB2 GLU 101 OK 100 100 - 100 - 3.0=100 HA GLU 101 - HB2 GLN 81 OK 20 100 - 20 - 2838=4, 3.0/2843=2...(10) HA ASP 82 - HB2 GLN 81 OK 19 100 - 19 - 3.0/10393=8, 10384/3.0=6...(5) HA ASP 82 - HB2 GLU 101 OK 11 100 - 11 - 3.0/10393=2, 2851/1.8=2 HA VAL 21 - HB2 GLU 101 lone 7 85 - 8 - 2851/1.8=1 HA VAL 103 - HB2 GLU 101 lone 4 70 - 5 - 7271/4.1=1 HA VAL 103 - HB2 GLN 81 lone 3 69 - 5 - HA VAL 21 - HB2 GLN 81 lone 3 85 - 3 - ~11066=1 HA2 GLY 32 - HB2 GLU 101 lone 1 77 - 2 - HA2 GLY 32 - HB2 GLN 81 lone 1 77 - 1 - Peak 2845 from cnoeabs.peaks (2.35, 2.35, 29.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 101 + HB2 GLU 101 OK 100 100 - 100 HB2 GLN 81 + HB2 GLN 81 OK 100 100 - 100 Peak 2846 from cnoeabs.peaks (1.95, 2.35, 29.35 ppm; 2.76 A): 1 out of 32 assignments used, quality = 1.00: * HB3 GLU 101 + HB2 GLU 101 OK 100 100 - 100 - 1.8=100 HG2 PRO 100 - HB2 GLU 101 OK 33 96 - 35 - 2829=4, 2839/3.0=4...(11) HG3 PRO 100 - HB2 GLU 101 OK 33 96 - 35 - 2821=4, 2839/3.0=4...(11) HB2 GLU 54 - HB2 GLU 101 OK 22 99 - 22 - 2852=2, 3.0/1618=2...(5) HB3 GLU 101 - HB2 GLN 81 OK 17 100 - 17 - 3.0/2844=2, ~10597=2...(8) HB VAL 69 - HB2 GLN 81 OK 10 85 - 12 - ~8456=1, ~8452=1...(6) HG13 ILE 90 - HB2 GLU 101 lone 10 100 - 10 - 2852=1 HB3 GLU 63 - HB2 GLU 101 lone 7 100 - 7 - 2851/3.0=1 HB2 GLU 54 - HB2 GLN 81 lone 6 99 - 6 - HG3 PRO 100 - HB2 GLN 81 lone 5 96 - 5 - HG2 PRO 100 - HB2 GLN 81 lone 5 96 - 5 - HG3 PRO 43 - HB2 GLN 81 lone 5 90 - 5 - HB2 GLU 94 - HB2 GLU 101 lone 4 71 - 6 - HB3 GLN 19 - HB2 GLU 101 lone 4 71 - 6 - HB2 GLU 56 - HB2 GLN 81 lone 4 71 - 5 - HB VAL 69 - HB2 GLU 101 lone 3 85 - 4 - HB2 GLU 94 - HB2 GLN 81 lone 3 71 - 4 - HB3 LEU 70 - HB2 GLU 101 lone 2 100 - 2 - HB2 GLN 27 - HB2 GLU 101 lone 2 81 - 2 - HB3 GLN 27 - HB2 GLU 101 lone 2 75 - 2 - HB2 GLU 56 - HB2 GLU 101 lone 2 71 - 2 - HB3 GLN 89 - HB2 GLU 101 lone 2 100 - 2 - HG13 ILE 90 - HB2 GLN 81 lone 1 99 - 1 - HB3 GLN 19 - HB2 GLN 81 lone 1 71 - 2 - HG3 PRO 43 - HB2 GLU 101 lone 1 91 - 1 - HB3 GLU 63 - HB2 GLN 81 lone 1 100 - 1 - HB2 GLN 27 - HB2 GLN 81 lone 1 80 - 1 - HB3 GLN 27 - HB2 GLN 81 lone 1 75 - 1 - HB3 LEU 70 - HB2 GLN 81 lone 1 100 - 1 - HB2 LYS 31 - HB2 GLU 101 lone 1 73 - 1 - HB3 GLN 89 - HB2 GLN 81 lone 0 99 - 0 - HB2 LYS 31 - HB2 GLN 81 lone 0 73 - 1 - Peak 2847 from cnoeabs.peaks (2.28, 2.35, 29.35 ppm; 2.65 A): 2 out of 32 assignments used, quality = 0.98: HG3 GLU 101 + HB2 GLU 101 OK 84 100 - 84 - 3.0=69, 1.8/2866=9...(19) * HG2 GLU 101 + HB2 GLU 101 OK 84 100 - 84 - 3.0=69, 1.8/2866=9...(19) HB3 GLN 72 - HB2 GLN 81 OK 27 100 - 28 - 2299/1.8=4, 3.0/10922=3...(12) HG2 GLN 72 - HB2 GLN 81 OK 23 98 - 23 - 2308/1.8=5, 1.8/10613=2...(11) HG2 GLN 86 - HB2 GLN 81 OK 19 100 - 19 - 3357/3.0=3, 2308/1.8=2...(7) HG3 GLU 54 - HB2 GLU 101 OK 17 91 - 19 - 1650=4, 1648/1.8=2...(6) HB3 GLN 72 - HB2 GLU 101 OK 16 100 - 16 - 3.0/10922=2, 10491/4.0=2...(6) HB2 GLN 86 - HB2 GLN 81 OK 16 94 - 17 - 3339/3.0=2, 3.0/10631=2...(6) HB3 GLU 75 - HB2 GLU 101 OK 14 99 - 14 - 3.0/2387=2, ~10950=2...(5) HB2 GLU 75 - HB2 GLU 101 OK 14 98 - 14 - 3.0/2387=2, ~10950=2...(5) HG2 GLU 101 - HB2 GLN 81 OK 13 100 - 13 - 2866=2, 4.0/2844=1...(5) HG3 GLU 101 - HB2 GLN 81 OK 13 100 - 13 - 2866=2, 4.0/2844=1...(5) HB3 GLU 75 - HB2 GLN 81 OK 12 98 - 12 - 2299/1.8=1, 3.0/2387=1 HB2 GLU 75 - HB2 GLN 81 OK 12 98 - 12 - 2299/1.8=1, 3.0/2387=1 HG2 GLN 72 - HB2 GLU 101 OK 12 98 - 12 - 2303/4.1=2, 4.1/10922=2...(5) HG3 GLU 54 - HB2 GLN 81 lone 6 90 - 6 - 1650=1 HB2 GLN 19 - HB2 GLU 101 lone 5 92 - 5 - HG3 GLU 94 - HB2 GLU 101 lone 3 79 - 4 - HG2 GLN 49 - HB2 GLU 101 lone 3 96 - 3 - HG3 GLU 94 - HB2 GLN 81 lone 2 78 - 3 - HB3 GLN 49 - HB2 GLU 101 lone 2 73 - 3 - HG2 GLN 86 - HB2 GLU 101 lone 2 100 - 2 - HG2 GLN 96 - HB2 GLU 101 lone 2 95 - 2 - HB2 GLN 19 - HB2 GLN 81 lone 2 91 - 2 - HB2 GLN 86 - HB2 GLU 101 lone 2 95 - 2 - HB2 ASP 26 - HB2 GLU 101 lone 1 59 - 2 - HG2 GLN 49 - HB2 GLN 81 lone 1 95 - 1 - HG2 GLN 96 - HB2 GLN 81 lone 1 94 - 1 - HG2 GLN 89 - HB2 GLU 101 lone 1 65 - 1 - HB3 GLN 49 - HB2 GLN 81 lone 1 73 - 1 - HB2 ASP 26 - HB2 GLN 81 lone 0 59 - 1 - HG2 GLN 89 - HB2 GLN 81 lone 0 65 - 0 - Peak 2848 from cnoeabs.peaks (2.28, 2.35, 29.35 ppm; 2.65 A): 2 out of 32 assignments used, quality = 0.98: * HG3 GLU 101 + HB2 GLU 101 OK 84 100 - 84 - 3.0=69, 1.8/2866=9...(19) HG2 GLU 101 + HB2 GLU 101 OK 84 100 - 84 - 3.0=69, 1.8/2866=9...(19) HB3 GLN 72 - HB2 GLN 81 OK 27 100 - 28 - 2299/1.8=4, 3.0/10922=3...(12) HG2 GLN 72 - HB2 GLN 81 OK 23 98 - 23 - 2308/1.8=5, 1.8/10613=2...(11) HG2 GLN 86 - HB2 GLN 81 OK 19 100 - 19 - 3357/3.0=3, 2308/1.8=2...(7) HG3 GLU 54 - HB2 GLU 101 OK 17 90 - 19 - 1650=4, 1648/1.8=2...(6) HB3 GLN 72 - HB2 GLU 101 OK 16 100 - 16 - 3.0/10922=2, 10491/4.0=2...(6) HB2 GLN 86 - HB2 GLN 81 OK 16 94 - 17 - 3339/3.0=2, 3.0/10631=2...(6) HB3 GLU 75 - HB2 GLU 101 OK 14 98 - 14 - 3.0/2387=2, ~10950=2...(5) HB2 GLU 75 - HB2 GLU 101 OK 14 98 - 14 - 3.0/2387=2, ~10950=2...(5) HG2 GLU 101 - HB2 GLN 81 OK 13 100 - 13 - 2866=2, 4.0/2844=1...(5) HG3 GLU 101 - HB2 GLN 81 OK 13 100 - 13 - 2866=2, 4.0/2844=1...(5) HB3 GLU 75 - HB2 GLN 81 OK 12 98 - 12 - 2299/1.8=1, 3.0/2387=1 HB2 GLU 75 - HB2 GLN 81 OK 12 97 - 12 - 2299/1.8=1, 3.0/2387=1 HG2 GLN 72 - HB2 GLU 101 OK 12 99 - 12 - 2303/4.1=2, 4.1/10922=2...(5) HG3 GLU 54 - HB2 GLN 81 lone 6 89 - 6 - 1650=1 HB2 GLN 19 - HB2 GLU 101 lone 4 91 - 5 - HG3 GLU 94 - HB2 GLU 101 lone 3 77 - 4 - HG2 GLN 49 - HB2 GLU 101 lone 3 96 - 3 - HG3 GLU 94 - HB2 GLN 81 lone 2 77 - 3 - HB3 GLN 49 - HB2 GLU 101 lone 2 71 - 3 - HG2 GLN 86 - HB2 GLU 101 lone 2 100 - 2 - HG2 GLN 96 - HB2 GLU 101 lone 2 94 - 2 - HB2 GLN 86 - HB2 GLU 101 lone 2 94 - 2 - HB2 GLN 19 - HB2 GLN 81 lone 2 90 - 2 - HB2 ASP 26 - HB2 GLU 101 lone 1 61 - 2 - HG2 GLN 49 - HB2 GLN 81 lone 1 96 - 1 - HG2 GLN 96 - HB2 GLN 81 lone 1 94 - 1 - HG2 GLN 89 - HB2 GLU 101 lone 1 63 - 1 - HB3 GLN 49 - HB2 GLN 81 lone 1 71 - 1 - HB2 ASP 26 - HB2 GLN 81 lone 1 61 - 1 - HG2 GLN 89 - HB2 GLN 81 lone 0 63 - 0 - Peak 2849 from cnoeabs.peaks (7.76, 2.35, 29.35 ppm; 4.56 A): 3 out of 6 assignments used, quality = 1.00: * H VAL 102 + HB2 GLU 101 OK 100 100 - 100 - 4.1=100 H GLN 72 + HB2 GLU 101 OK 51 100 - 51 - 7268/4.0=11, 2842/3.0=9...(14) H GLN 72 + HB2 GLN 81 OK 51 100 - 51 - 7000/1.8=12, 6987/3.0=10...(13) H VAL 102 - HB2 GLN 81 OK 18 100 - 18 - 3.6/2844=5, 7272=3...(5) HD22 ASN 71 - HB2 GLU 101 OK 10 82 - 12 - 7268/4.0=3, 2842/3.0=2...(5) HD22 ASN 71 - HB2 GLN 81 lone 3 82 - 3 - Peak 2850 from cnoeabs.peaks (8.85, 1.95, 29.35 ppm; 2.97 A): 6 out of 30 assignments used, quality = 0.95: * H GLU 101 + HB3 GLU 101 OK 71 100 - 71 - 4.0=40, 2843/1.8=12...(13) H ALA 64 + HB3 GLU 63 OK 67 100 - 67 - 4.4=32, 6831/1.8=17...(14) H ALA 64 + HG13 ILE 90 OK 17 98 - 17 - 6832=4, 3.6/1958=2...(7) H GLU 101 + HB3 GLU 63 OK 14 100 - 14 - 7265=3, 1971/1.8=3...(7) H ALA 64 + HB3 GLU 101 OK 14 100 - 14 - 6832=3, 2836/3.0=2...(4) H GLU 101 + HB2 GLU 54 OK 13 99 - 13 - 7265=2, 3.0/2851=2...(5) H LYS 13 - HB3 GLU 63 lone 10 100 - 10 - 1961/3.0=2, 1971/1.8=2...(5) H LYS 13 - HB3 GLU 101 lone 9 100 - 9 - 7270/4.1=2, 2843/1.8=2 H LYS 13 - HG13 ILE 90 lone 8 99 - 8 - 6116/2.1=3, 6111/3.8=1 H GLU 101 - HG13 ILE 90 lone 7 99 - 7 - 7265=1, 3.0/2851=1 H ALA 64 - HB2 GLU 54 lone 6 98 - 6 - 6832=1 H SER 105 - HB3 GLU 63 lone 4 99 - 4 - H SER 105 - HB3 GLU 101 lone 4 99 - 4 - H TRP 80 - HB3 GLU 101 lone 3 81 - 4 - H ALA 64 - HB2 GLU 94 lone 3 64 - 4 - H TRP 80 - HB3 GLU 63 lone 2 80 - 3 - H GLU 101 - HB2 GLU 94 lone 2 65 - 3 - H SER 105 - HG13 ILE 90 lone 2 97 - 2 - H LYS 13 - HB2 GLU 54 lone 2 99 - 2 - H TRP 80 - HB2 GLU 54 lone 1 77 - 2 - H TRP 80 - HG13 ILE 90 lone 1 78 - 2 - H LEU 15 - HB2 GLU 54 lone 1 57 - 2 - 8820/4.6=1 H LEU 15 - HB3 GLU 101 lone 1 59 - 2 - H SER 105 - HB2 GLU 54 lone 1 97 - 1 - H LYS 13 - HB2 GLU 94 lone 1 65 - 1 - H LEU 15 - HG13 ILE 90 lone 1 57 - 1 - H TRP 80 - HB2 GLU 94 lone 1 45 - 1 - H LEU 15 - HB3 GLU 63 lone 0 59 - 1 - H SER 105 - HB2 GLU 94 lone 0 62 - 1 - H LEU 15 - HB2 GLU 94 lone 0 31 - 0 - Peak 2851 from cnoeabs.peaks (4.42, 1.95, 29.35 ppm; 3.32 A): 1 out of 25 assignments used, quality = 1.00: * HA GLU 101 + HB3 GLU 101 OK 100 100 - 100 - 3.0=100 HA GLU 101 - HB2 GLU 54 OK 23 99 - 23 - 2839=4, 3.0/2846=2...(7) HA GLU 101 - HB3 GLU 63 OK 13 100 - 13 - 2839=2, 3.0/7265=2...(5) HA VAL 21 - HG13 ILE 90 OK 12 83 - 14 - ~10933=2, 575/2.1=1...(4) HA ASP 82 - HB3 GLU 101 OK 12 100 - 12 - 2844/1.8=3, ~10393=2, ~10193=1 HA GLU 101 - HG13 ILE 90 OK 10 99 - 10 - 2839=2, 3.0/2846=1 HA VAL 21 - HB3 GLU 101 lone 7 85 - 9 - 2844/1.8=1 HA ASP 82 - HB2 GLU 54 lone 6 98 - 6 - HA VAL 103 - HB3 GLU 101 lone 4 70 - 6 - 7271/4.1=1 HA GLU 101 - HB2 GLU 94 lone 4 65 - 6 - HA VAL 21 - HB2 GLU 54 lone 4 82 - 4 - HA ASP 82 - HB2 GLU 94 lone 2 64 - 4 - HA2 GLY 32 - HG13 ILE 90 lone 2 74 - 3 - HA VAL 21 - HB2 GLU 94 lone 2 49 - 4 - HA ASP 82 - HG13 ILE 90 lone 1 98 - 1 - HA2 GLY 32 - HB3 GLU 101 lone 1 77 - 2 - HA VAL 21 - HB3 GLU 63 lone 1 85 - 1 - HA ASP 82 - HB3 GLU 63 lone 1 100 - 1 - HA VAL 103 - HB2 GLU 54 lone 1 67 - 1 - HA2 GLY 32 - HB2 GLU 54 lone 1 74 - 1 - HA2 GLY 32 - HB3 GLU 63 lone 1 77 - 1 - HA VAL 103 - HG13 ILE 90 lone 1 67 - 1 - HA2 GLY 32 - HB2 GLU 94 lone 1 43 - 1 - HA VAL 103 - HB3 GLU 63 lone 0 69 - 1 - HA VAL 103 - HB2 GLU 94 lone 0 38 - 1 - Peak 2852 from cnoeabs.peaks (2.35, 1.95, 29.35 ppm; 2.64 A): 2 out of 60 assignments used, quality = 1.00: * HB2 GLU 101 + HB3 GLU 101 OK 100 100 - 100 - 1.8=100 HG2 GLU 54 + HB2 GLU 54 OK 81 98 - 83 - 3.0=69, 1642/1.8=11...(15) HG2 GLU 54 - HG13 ILE 90 OK 28 98 - 29 - 1642/1.8=4, 1.8/1648=3...(6) HB2 PRO 100 - HB3 GLU 101 OK 26 96 - 28 - 2838/3.0=5, 7257/4.0=4...(17) HB2 GLU 101 - HB2 GLU 54 OK 20 99 - 20 - 2846=3, 1618/3.0=2...(5) HG2 GLU 54 - HB2 GLU 94 OK 18 63 - 30 - 1642/1.8=4, 1.8/1648=3...(11) HG2 GLU 75 - HB2 GLU 54 OK 18 90 - 20 - 1618/3.0=3, 1642/1.8=2...(7) HB2 GLN 81 - HB3 GLU 101 OK 16 100 - 16 - 2846=3, 2844/3.0=2...(6) HG2 GLU 54 - HB3 GLU 101 OK 15 99 - 15 - 1.8/1648=2, 1641=2...(4) HG2 GLU 75 - HB3 GLU 101 OK 12 93 - 13 - ~10950=3, ~2387=1...(5) HB3 LEU 17 - HB3 GLU 101 OK 10 99 - 10 - 2838/3.0=1 HB2 PRO 100 - HB2 GLU 54 OK 10 94 - 11 - 1650/3.0=1, 2808=1, 1618/3.0=1 HB2 GLU 101 - HG13 ILE 90 lone 9 99 - 9 - 2846=1 HB3 LEU 17 - HB2 GLU 54 lone 8 98 - 8 - HB2 GLU 101 - HB3 GLU 63 lone 7 100 - 7 - 2846=1 HB2 GLN 81 - HB2 GLU 54 lone 6 99 - 6 - HB2 PRO 100 - HG13 ILE 90 lone 5 94 - 5 - HG2 GLU 54 - HB3 GLU 63 lone 5 99 - 4 - HB2 PRO 100 - HB3 GLU 63 lone 4 96 - 4 - 2811/4.4=1 HB2 GLU 101 - HB2 GLU 94 lone 4 65 - 5 - HG2 GLU 75 - HB2 GLU 94 lone 3 55 - 6 - HB2 GLN 81 - HB2 GLU 94 lone 3 65 - 4 - HB3 ASP 26 - HG13 ILE 90 lone 2 76 - 3 - HB3 LEU 17 - HG13 ILE 90 lone 2 98 - 2 - HG3 GLN 19 - HB3 GLU 101 lone 2 59 - 4 - HB2 ASP 26 - HG13 ILE 90 lone 2 67 - 3 - HB3 ASP 26 - HB2 GLU 54 lone 2 76 - 3 - HB3 LEU 17 - HB3 GLU 63 lone 2 99 - 2 - HG2 GLU 75 - HG13 ILE 90 lone 2 90 - 2 - HB2 ASP 26 - HB2 GLU 54 lone 2 67 - 3 - HB2 PRO 100 - HB2 GLU 94 lone 2 59 - 3 - HB2 PHE 41 - HB2 GLU 54 lone 2 76 - 2 - HG2 GLU 56 - HB3 GLU 63 lone 2 77 - 2 - HG3 GLN 19 - HB2 GLU 54 lone 1 57 - 2 - HG2 GLU 56 - HB2 GLU 54 lone 1 74 - 2 - HB2 GLN 81 - HG13 ILE 90 lone 1 99 - 1 - HB3 ASP 26 - HB3 GLU 101 lone 1 79 - 2 - HG2 GLU 56 - HB3 GLU 101 lone 1 77 - 1 - HB2 GLN 81 - HB3 GLU 63 lone 1 100 - 1 - HB2 PHE 41 - HB3 GLU 101 lone 1 79 - 1 - HB2 ASP 26 - HB3 GLU 101 lone 1 70 - 1 - HG2 GLU 75 - HB3 GLU 63 lone 1 92 - 1 - HB3 ASP 26 - HB3 GLU 63 lone 1 78 - 1 - HG2 GLN 50 - HB3 GLU 63 lone 1 65 - 1 - HG3 GLN 19 - HB2 GLU 94 lone 1 31 - 2 - HG3 GLN 19 - HG13 ILE 90 lone 1 57 - 1 - HB3 LEU 17 - HB2 GLU 94 lone 1 63 - 1 - HB2 ASP 26 - HB3 GLU 63 lone 1 69 - 1 - HG2 GLN 50 - HB3 GLU 101 lone 1 65 - 1 - HG2 GLN 50 - HB2 GLU 54 lone 1 63 - 1 - HB2 PHE 41 - HB3 GLU 63 lone 1 78 - 1 - HG2 GLU 56 - HG13 ILE 90 lone 1 74 - 1 - HG2 GLN 50 - HG13 ILE 90 lone 0 63 - 1 - HB3 ASP 26 - HB2 GLU 94 lone 0 44 - 1 - HG3 GLN 19 - HB3 GLU 63 lone 0 59 - 1 - HB2 ASP 26 - HB2 GLU 94 lone 0 38 - 1 - HB2 PHE 41 - HG13 ILE 90 lone 0 76 - 0 - HB2 PHE 41 - HB2 GLU 94 lone 0 44 - 0 - HG2 GLU 56 - HB2 GLU 94 lone 0 43 - 0 - HG2 GLN 50 - HB2 GLU 94 lone 0 35 - 0 - Peak 2853 from cnoeabs.peaks (1.95, 1.95, 29.35 ppm; diagonal): 4 out of 5 assignments used, quality = 1.00: * HB3 GLU 101 + HB3 GLU 101 OK 100 100 - 100 HB3 GLU 63 + HB3 GLU 63 OK 100 100 - 100 HG13 ILE 90 + HG13 ILE 90 OK 98 98 - 100 HB2 GLU 54 + HB2 GLU 54 OK 97 97 - 100 HB2 GLU 94 - HB2 GLU 94 OK 39 39 - 100 Peak 2854 from cnoeabs.peaks (2.28, 1.95, 29.35 ppm; 2.55 A): 3 out of 80 assignments used, quality = 0.99: * HG2 GLU 101 + HB3 GLU 101 OK 79 100 - 79 - 3.0=61, 2866/1.8=9...(16) HG3 GLU 101 + HB3 GLU 101 OK 79 100 - 79 - 3.0=61, 2866/1.8=9...(16) HG3 GLU 54 + HB2 GLU 54 OK 67 88 - 77 - 3.0=62, 1649/1.8=11...(13) HG3 GLU 94 - HB2 GLU 94 OK 33 44 - 75 - 3.0=61, 2620/1.8=7...(12) HG3 GLU 94 - HG13 ILE 90 OK 31 76 - 41 - ~10115=7, 10118/2.1=5...(17) HG3 GLU 54 - HG13 ILE 90 OK 24 88 - 28 - 1649/1.8=4, 1648=4...(7) HB3 GLU 75 - HB2 GLU 54 OK 20 96 - 21 - 2370/3.0=2, 3.0/1625=1...(5) HB2 GLU 75 - HB2 GLU 54 OK 20 96 - 21 - 2370/3.0=2, 3.0/1625=1...(5) HG3 GLU 94 - HB2 GLU 54 OK 15 76 - 20 - 2620/1.8=2, 1.8/2611=2...(8) HG3 GLU 54 - HB2 GLU 94 OK 15 53 - 28 - 1649/1.8=4, 1648=4...(9) HG3 GLU 101 - HB2 GLU 54 OK 14 99 - 14 - 2867=2, 3.0/2846=1...(4) HG2 GLU 101 - HB2 GLU 54 OK 14 99 - 14 - 2867=2, 3.0/2846=1...(4) HB3 GLN 72 - HB3 GLU 101 OK 13 100 - 13 - 10491/4.0=2, 4.0/2856=2...(7) HB3 GLU 75 - HB3 GLU 101 OK 12 99 - 12 - ~10950=1, 2847/1.8=1 HB2 GLU 75 - HB3 GLU 101 OK 12 98 - 12 - ~10950=1, 2847/1.8=1 HG3 GLU 54 - HB3 GLU 101 OK 12 91 - 13 - 1650/1.8=3, 1648=2...(4) HB3 GLN 72 - HG13 ILE 90 OK 12 99 - 12 - 3.0/9673=1 HB3 GLN 72 - HB2 GLU 54 lone 10 99 - 10 - HG2 GLN 72 - HB3 GLU 101 lone 10 98 - 10 - 2303/4.1=2 HB3 GLN 72 - HB2 GLU 94 poor 8 64 - 13 - 2293/3.0=1 HG3 GLU 101 - HG13 ILE 90 lone 8 99 - 8 - 2867=1 HG2 GLU 101 - HG13 ILE 90 lone 8 99 - 8 - 2867=1 HG2 GLN 72 - HG13 ILE 90 lone 8 96 - 8 - HG2 GLN 96 - HB2 GLU 54 lone 7 92 - 8 - HG2 GLN 72 - HB2 GLU 54 lone 7 96 - 7 - HG2 GLN 72 - HB2 GLU 94 poor 6 61 - 10 - 9872/3.0=1, ~9873=1 HG2 GLN 96 - HB3 GLU 63 lone 5 94 - 5 - HB3 GLN 49 - HB2 GLU 54 lone 5 70 - 6 - HB3 GLU 75 - HB2 GLU 94 lone 4 61 - 7 - HB2 GLU 75 - HB2 GLU 94 lone 4 61 - 7 - HG2 GLU 101 - HB3 GLU 63 lone 4 100 - 4 - HG3 GLU 101 - HB3 GLU 63 lone 4 100 - 4 - HG3 GLU 54 - HB3 GLU 63 lone 4 90 - 4 - HB2 GLN 19 - HB3 GLU 101 lone 4 92 - 4 - HG2 GLN 49 - HB2 GLU 54 lone 3 93 - 3 - HG2 GLU 101 - HB2 GLU 94 lone 3 65 - 5 - HG3 GLU 101 - HB2 GLU 94 lone 3 65 - 5 - HG2 GLN 49 - HB3 GLU 63 lone 3 95 - 3 - HB3 GLN 72 - HB3 GLU 63 lone 3 100 - 3 - HG2 GLN 96 - HB2 GLU 94 lone 3 57 - 5 - HG2 GLN 49 - HB3 GLU 101 lone 3 96 - 3 - HB2 GLN 19 - HB2 GLU 54 lone 2 89 - 3 - HG2 GLN 89 - HG13 ILE 90 lone 2 63 - 4 - HB3 GLU 75 - HG13 ILE 90 lone 2 97 - 2 - HB2 GLU 75 - HG13 ILE 90 lone 2 96 - 2 - HG3 GLU 94 - HB3 GLU 101 lone 2 79 - 3 - HB3 GLN 49 - HB3 GLU 101 lone 2 73 - 3 - HG2 GLN 89 - HB2 GLU 54 lone 2 63 - 3 - HB2 GLN 86 - HB3 GLU 63 lone 2 94 - 2 - HG2 GLN 86 - HB3 GLU 63 lone 2 100 - 2 - HG2 GLN 96 - HB3 GLU 101 lone 2 95 - 2 - HB2 GLN 19 - HB2 GLU 94 lone 2 54 - 3 - HG2 GLN 86 - HB3 GLU 101 lone 2 100 - 2 - HB2 GLN 19 - HG13 ILE 90 lone 2 89 - 2 - HB3 GLN 49 - HG13 ILE 90 lone 1 71 - 2 - HG3 GLU 94 - HB3 GLU 63 lone 1 78 - 2 - HB3 GLN 49 - HB2 GLU 94 lone 1 40 - 4 - HB2 ASP 26 - HG13 ILE 90 lone 1 57 - 3 - HG2 GLN 86 - HB2 GLU 54 lone 1 99 - 1 - HB2 GLN 86 - HB2 GLU 54 lone 1 92 - 1 - HG2 GLN 89 - HB2 GLU 94 lone 1 35 - 4 - HB2 GLN 86 - HB2 GLU 94 lone 1 57 - 2 - HG2 GLN 72 - HB3 GLU 63 lone 1 98 - 1 - HG2 GLN 89 - HB3 GLU 63 lone 1 65 - 2 - HB2 GLN 86 - HB3 GLU 101 lone 1 95 - 1 - HB3 GLN 49 - HB3 GLU 63 lone 1 73 - 2 - HG2 GLN 86 - HB2 GLU 94 lone 1 64 - 2 - HG2 GLN 96 - HG13 ILE 90 lone 1 92 - 1 - HG2 GLN 49 - HB2 GLU 94 lone 1 58 - 2 - HB3 GLU 75 - HB3 GLU 63 lone 1 98 - 1 - HB2 GLU 75 - HB3 GLU 63 lone 1 98 - 1 - HG2 GLN 49 - HG13 ILE 90 lone 1 93 - 1 - HG2 GLN 86 - HG13 ILE 90 lone 1 99 - 1 - HB2 ASP 26 - HB2 GLU 54 lone 1 57 - 1 - HB2 GLN 86 - HG13 ILE 90 lone 1 92 - 1 - HG2 GLN 89 - HB3 GLU 101 lone 1 65 - 1 - HB2 ASP 26 - HB3 GLU 101 lone 1 59 - 1 - HB2 GLN 19 - HB3 GLU 63 lone 1 91 - 1 - HB2 ASP 26 - HB3 GLU 63 lone 0 59 - 1 - HB2 ASP 26 - HB2 GLU 94 lone 0 31 - 1 - Peak 2855 from cnoeabs.peaks (2.28, 1.95, 29.35 ppm; 2.55 A): 3 out of 80 assignments used, quality = 0.99: * HG3 GLU 101 + HB3 GLU 101 OK 79 100 - 79 - 3.0=61, 2866/1.8=9...(16) HG2 GLU 101 + HB3 GLU 101 OK 79 100 - 79 - 3.0=61, 2866/1.8=9...(16) HG3 GLU 54 + HB2 GLU 54 OK 66 86 - 77 - 3.0=62, 1649/1.8=11...(13) HG3 GLU 94 - HB2 GLU 94 OK 32 43 - 75 - 3.0=61, 2620/1.8=7...(12) HG3 GLU 94 - HG13 ILE 90 OK 30 74 - 41 - ~10115=7, 10118/2.1=5...(17) HG3 GLU 54 - HG13 ILE 90 OK 24 87 - 27 - 1649/1.8=4, 1648=4...(7) HB3 GLU 75 - HB2 GLU 54 OK 20 96 - 20 - 2370/3.0=2, 3.0/1625=1...(4) HB2 GLU 75 - HB2 GLU 54 OK 19 95 - 20 - 2370/3.0=2, 3.0/1625=1...(4) HG3 GLU 94 - HB2 GLU 54 OK 15 74 - 20 - 2620/1.8=2, 1.8/2611=2...(8) HG3 GLU 54 - HB2 GLU 94 OK 14 52 - 28 - 1649/1.8=4, 1648=3...(9) HG3 GLU 101 - HB2 GLU 54 OK 14 99 - 14 - 2867=2, 3.0/2846=1...(4) HG2 GLU 101 - HB2 GLU 54 OK 14 99 - 14 - 2867=2, 3.0/2846=1...(4) HB3 GLN 72 - HB3 GLU 101 OK 13 100 - 13 - 10491/4.0=2, 4.0/2856=2...(7) HB3 GLU 75 - HB3 GLU 101 OK 12 98 - 12 - ~10950=1, 2847/1.8=1 HB2 GLU 75 - HB3 GLU 101 OK 12 98 - 12 - ~10950=1, 2847/1.8=1 HB3 GLN 72 - HG13 ILE 90 OK 12 98 - 12 - 3.0/9673=1 HG3 GLU 54 - HB3 GLU 101 OK 11 90 - 13 - 1650/1.8=3, 1648=2...(4) HG2 GLN 72 - HB3 GLU 101 lone 10 99 - 10 - 2303/4.1=2 HB3 GLN 72 - HB2 GLU 54 lone 10 98 - 10 - HB3 GLN 72 - HB2 GLU 94 poor 8 64 - 13 - 2293/3.0=1 HG3 GLU 101 - HG13 ILE 90 lone 8 99 - 8 - 2867=1 HG2 GLU 101 - HG13 ILE 90 lone 8 99 - 8 - 2867=1 HG2 GLN 72 - HG13 ILE 90 lone 8 97 - 8 - HG2 GLN 72 - HB2 GLU 54 lone 7 96 - 7 - HG2 GLN 96 - HB2 GLU 54 lone 7 91 - 8 - HG2 GLN 72 - HB2 GLU 94 poor 6 61 - 10 - 9872/3.0=1, ~9873=1 HG2 GLN 96 - HB3 GLU 63 lone 5 93 - 5 - HB3 GLN 49 - HB2 GLU 54 lone 4 68 - 6 - HB3 GLU 75 - HB2 GLU 94 lone 4 61 - 7 - HG2 GLU 101 - HB3 GLU 63 lone 4 100 - 4 - HG3 GLU 101 - HB3 GLU 63 lone 4 100 - 4 - HB2 GLU 75 - HB2 GLU 94 lone 4 60 - 7 - HG3 GLU 54 - HB3 GLU 63 lone 4 89 - 4 - HB2 GLN 19 - HB3 GLU 101 lone 4 91 - 4 - HG2 GLN 49 - HB2 GLU 54 lone 3 94 - 3 - HG2 GLU 101 - HB2 GLU 94 lone 3 65 - 5 - HG3 GLU 101 - HB2 GLU 94 lone 3 65 - 5 - HG2 GLN 49 - HB3 GLU 63 lone 3 96 - 3 - HB3 GLN 72 - HB3 GLU 63 lone 3 100 - 3 - HG2 GLN 49 - HB3 GLU 101 lone 3 96 - 3 - HG2 GLN 96 - HB2 GLU 94 lone 3 56 - 5 - HB2 GLN 19 - HB2 GLU 54 lone 2 88 - 3 - HG2 GLN 89 - HG13 ILE 90 lone 2 61 - 4 - HB3 GLU 75 - HG13 ILE 90 lone 2 96 - 2 - HB2 GLU 75 - HG13 ILE 90 lone 2 95 - 2 - HG3 GLU 94 - HB3 GLU 101 lone 2 77 - 3 - HB3 GLN 49 - HB3 GLU 101 lone 2 71 - 3 - HG2 GLN 89 - HB2 GLU 54 lone 2 61 - 3 - HB2 GLN 86 - HB3 GLU 63 lone 2 93 - 2 - HG2 GLN 86 - HB3 GLU 63 lone 2 100 - 2 - HG2 GLN 96 - HB3 GLU 101 lone 2 94 - 2 - HG2 GLN 86 - HB3 GLU 101 lone 2 100 - 2 - HB2 GLN 19 - HB2 GLU 94 lone 2 53 - 3 - HB2 GLN 19 - HG13 ILE 90 lone 2 88 - 2 - HB2 ASP 26 - HG13 ILE 90 lone 2 59 - 3 - HB3 GLN 49 - HG13 ILE 90 lone 1 69 - 2 - HG3 GLU 94 - HB3 GLU 63 lone 1 77 - 2 - HB3 GLN 49 - HB2 GLU 94 lone 1 39 - 4 - HG2 GLN 86 - HB2 GLU 54 lone 1 99 - 1 - HB2 GLN 86 - HB2 GLU 54 lone 1 91 - 1 - HG2 GLN 72 - HB3 GLU 63 lone 1 98 - 1 - HB2 GLN 86 - HB2 GLU 94 lone 1 56 - 2 - HG2 GLN 89 - HB2 GLU 94 lone 1 34 - 4 - HB2 GLN 86 - HB3 GLU 101 lone 1 94 - 1 - HG2 GLN 86 - HB2 GLU 94 lone 1 65 - 2 - HG2 GLN 89 - HB3 GLU 63 lone 1 63 - 2 - HB3 GLN 49 - HB3 GLU 63 lone 1 71 - 2 - HG2 GLN 96 - HG13 ILE 90 lone 1 91 - 1 - HG2 GLN 49 - HB2 GLU 94 lone 1 59 - 2 - HB3 GLU 75 - HB3 GLU 63 lone 1 98 - 1 - HB2 GLU 75 - HB3 GLU 63 lone 1 97 - 1 - HG2 GLN 49 - HG13 ILE 90 lone 1 94 - 1 - HB2 ASP 26 - HB2 GLU 54 lone 1 59 - 1 - HG2 GLN 86 - HG13 ILE 90 lone 1 99 - 1 - HB2 GLN 86 - HG13 ILE 90 lone 1 91 - 1 - HG2 GLN 89 - HB3 GLU 101 lone 1 63 - 1 - HB2 ASP 26 - HB3 GLU 101 lone 1 61 - 1 - HB2 GLN 19 - HB3 GLU 63 lone 1 90 - 1 - HB2 ASP 26 - HB3 GLU 63 lone 0 61 - 1 - HB2 ASP 26 - HB2 GLU 94 lone 0 33 - 1 - Peak 2856 from cnoeabs.peaks (7.76, 1.95, 29.35 ppm; 3.53 A): 6 out of 15 assignments used, quality = 0.92: * H VAL 102 + HB3 GLU 101 OK 79 100 - 79 - 4.1=63, 2842/3.0=20...(6) H GLN 72 + HB3 GLU 101 OK 33 100 - 33 - 7268/4.0=7, 2842/3.0=6...(7) H GLN 72 + HG13 ILE 90 OK 20 98 - 20 - 9877/2.1=4, ~9878=2...(6) H GLN 72 + HB2 GLU 54 OK 13 98 - 13 - 2.9/9673=2, ~9942=1, 6998/3.0=1 H VAL 102 + HB2 GLU 54 OK 12 99 - 12 - 3.6/2851=3, 4.1/2846=2...(5) H VAL 102 + HB3 GLU 63 OK 11 100 - 10 - 7270/4.4=2, 3.6/2851=2...(6) H GLN 72 - HB2 GLU 94 poor 9 64 - 15 - 6987/3.0=4, 6997=2...(4) H VAL 102 - HG13 ILE 90 lone 7 99 - 7 - 3.6/2851=1 HD22 ASN 71 - HB3 GLU 101 lone 6 82 - 8 - 7268/4.0=2, 2842/3.0=1 H GLN 72 - HB3 GLU 63 lone 6 100 - 6 - H VAL 102 - HB2 GLU 94 lone 3 65 - 5 - HD22 ASN 71 - HG13 ILE 90 lone 2 79 - 2 - HD22 ASN 71 - HB2 GLU 54 lone 1 79 - 2 - HD22 ASN 71 - HB3 GLU 63 lone 1 82 - 1 - HD22 ASN 71 - HB2 GLU 94 lone 1 46 - 2 - Peak 2857 from cnoeabs.peaks (8.85, 2.28, 36.59 ppm; 2.93 A): 2 out of 18 assignments used, quality = 0.84: * H GLU 101 + HG2 GLU 101 OK 60 100 - 60 - 4.9=21, 3.0/2865=11...(12) H GLU 101 + HG3 GLU 101 OK 60 100 - 60 - 4.9=21, 3.0/2865=11...(12) H ALA 64 - HG2 GLU 101 lone 6 100 - 6 - 6832/3.0=1, 2843/3.0=1 H ALA 64 - HG3 GLU 101 lone 6 100 - 6 - 6832/3.0=1, 2843/3.0=1 H LYS 13 - HG3 GLU 101 lone 6 100 - 6 - 2843/3.0=1, 2836/4.0=1 H LYS 13 - HG2 GLU 101 lone 6 100 - 6 - 2843/3.0=1, 2836/4.0=1 H SER 105 - HG3 GLU 101 lone 3 99 - 3 - H SER 105 - HG2 GLU 101 lone 3 99 - 3 - H TRP 80 - HG2 GLU 101 lone 2 81 - 2 - H TRP 80 - HG3 GLU 101 lone 2 81 - 2 - H GLU 101 - HG3 GLU 94 lone 1 51 - 2 - H ALA 64 - HG3 GLU 94 lone 1 50 - 2 - H LEU 15 - HG3 GLU 101 lone 1 59 - 1 - H LEU 15 - HG2 GLU 101 lone 1 59 - 1 - H LYS 13 - HG3 GLU 94 lone 1 51 - 1 - H TRP 80 - HG3 GLU 94 lone 0 35 - 1 - H SER 105 - HG3 GLU 94 lone 0 48 - 0 - H LEU 15 - HG3 GLU 94 lone 0 24 - 0 - Peak 2858 from cnoeabs.peaks (4.42, 2.28, 36.59 ppm; 2.72 A): 2 out of 15 assignments used, quality = 0.91: HA GLU 101 + HG3 GLU 101 OK 69 100 - 69 - 4.0=30, 2841/1.8=11...(26) * HA GLU 101 + HG2 GLU 101 OK 69 100 - 69 - 4.0=30, 2841/1.8=11...(26) HA ASP 82 - HG2 GLU 101 lone 4 100 - 4 - 2844/3.0=1 HA ASP 82 - HG3 GLU 101 lone 4 100 - 4 - 2844/3.0=1 HA VAL 21 - HG3 GLU 101 lone 3 85 - 3 - HA VAL 21 - HG2 GLU 101 lone 3 85 - 3 - HA GLU 101 - HG3 GLU 94 lone 2 51 - 3 - HA VAL 103 - HG2 GLU 101 lone 1 70 - 2 - HA VAL 103 - HG3 GLU 101 lone 1 69 - 2 - HA2 GLY 32 - HG3 GLU 101 lone 1 77 - 1 - HA2 GLY 32 - HG2 GLU 101 lone 1 77 - 1 - HA ASP 82 - HG3 GLU 94 lone 1 50 - 1 - HA VAL 21 - HG3 GLU 94 lone 1 38 - 2 - HA2 GLY 32 - HG3 GLU 94 lone 0 33 - 1 - HA VAL 103 - HG3 GLU 94 lone 0 29 - 1 - Peak 2859 from cnoeabs.peaks (2.35, 2.28, 36.59 ppm; 2.40 A): 2 out of 36 assignments used, quality = 0.92: HB2 GLU 101 + HG3 GLU 101 OK 71 100 - 71 - 3.0=51, 3.0/2865=7...(17) * HB2 GLU 101 + HG2 GLU 101 OK 71 100 - 71 - 3.0=51, 3.0/2865=7...(17) HB2 PRO 100 - HG2 GLU 101 OK 15 96 - 15 - 3.9/2864=4, 4.9/2865=3 HB2 PRO 100 - HG3 GLU 101 OK 15 96 - 15 - 3.9/2857=4, 4.9/2865=3 HG2 GLU 75 - HG2 GLU 101 OK 13 93 - 14 - 1.8/10950=4, ~10950=3, 2379=1 HG2 GLU 75 - HG3 GLU 101 OK 13 93 - 14 - 1.8/10950=4, ~10950=3, 2379=1 HG2 GLU 54 - HG3 GLU 94 poor 10 49 - 20 - 1642/1.8=3, 1644=2...(7) HG2 GLU 54 - HG3 GLU 101 lone 10 99 - 10 - 1644=1 HG2 GLU 54 - HG2 GLU 101 lone 10 99 - 10 - 1644=1 HB2 GLN 81 - HG3 GLU 101 lone 10 100 - 10 - 2848=1, 2844/4.0=1 HB2 GLN 81 - HG2 GLU 101 lone 10 100 - 10 - 2848=1, 2844/4.0=1 HB3 LEU 17 - HG2 GLU 101 lone 7 99 - 7 - HB3 LEU 17 - HG3 GLU 101 lone 7 99 - 7 - HG3 GLN 19 - HG2 GLU 101 lone 2 59 - 3 - HG3 GLN 19 - HG3 GLU 101 lone 2 59 - 3 - HG2 GLU 75 - HG3 GLU 94 lone 2 43 - 4 - HB2 GLU 101 - HG3 GLU 94 lone 2 51 - 3 - HB2 GLN 81 - HG3 GLU 94 lone 1 51 - 2 - HB3 ASP 26 - HG3 GLU 101 lone 1 79 - 1 - HB3 ASP 26 - HG2 GLU 101 lone 1 79 - 1 - HB2 PRO 100 - HG3 GLU 94 lone 1 46 - 2 - HB2 ASP 26 - HG3 GLU 101 lone 1 69 - 1 - HB2 ASP 26 - HG2 GLU 101 lone 1 70 - 1 - HB2 PHE 41 - HG2 GLU 101 lone 1 79 - 1 - HB2 PHE 41 - HG3 GLU 101 lone 1 79 - 1 - HG2 GLU 56 - HG2 GLU 101 lone 0 77 - 1 - HG2 GLU 56 - HG3 GLU 101 lone 0 77 - 1 - HG3 GLN 19 - HG3 GLU 94 lone 1 24 - 2 - HG2 GLN 50 - HG3 GLU 101 lone 0 65 - 1 - HG2 GLN 50 - HG2 GLU 101 lone 0 65 - 1 - HB3 LEU 17 - HG3 GLU 94 lone 0 49 - 1 - HB3 ASP 26 - HG3 GLU 94 lone 0 34 - 1 - HB2 ASP 26 - HG3 GLU 94 lone 0 29 - 1 - HB2 PHE 41 - HG3 GLU 94 lone 0 34 - 0 - HG2 GLU 56 - HG3 GLU 94 lone 0 33 - 0 - HG2 GLN 50 - HG3 GLU 94 lone 0 27 - 0 - Peak 2860 from cnoeabs.peaks (1.95, 2.28, 36.59 ppm; 2.44 A): 2 out of 48 assignments used, quality = 0.93: * HB3 GLU 101 + HG2 GLU 101 OK 73 100 - 73 - 3.0=54, 1.8/2866=8...(16) HB3 GLU 101 + HG3 GLU 101 OK 73 100 - 73 - 3.0=54, 1.8/2866=8...(16) HB2 GLU 94 - HG3 GLU 94 OK 20 30 - 66 - 3.0=54, ~2610=4...(11) HG13 ILE 90 - HG3 GLU 94 OK 15 50 - 31 - ~10115=6, 1.8/1637=2...(10) HG2 PRO 100 - HG2 GLU 101 OK 13 96 - 14 - 2839/4.0=2, 2846/3.0=2...(4) HG3 PRO 100 - HG2 GLU 101 OK 13 96 - 14 - 2839/4.0=2, 2846/3.0=2...(4) HG3 PRO 100 - HG3 GLU 101 OK 13 96 - 14 - 2839/4.0=2, 2846/3.0=2...(4) HG2 PRO 100 - HG3 GLU 101 OK 13 96 - 14 - 2839/4.0=2, 2846/3.0=2...(4) HB2 GLU 54 - HG3 GLU 101 OK 12 99 - 12 - 2846/3.0=1 HB2 GLU 54 - HG2 GLU 101 OK 12 99 - 12 - 2846/3.0=1 HB2 GLU 54 - HG3 GLU 94 poor 8 48 - 17 - 3.0/1619=2, 2611/1.8=1...(7) HG13 ILE 90 - HG3 GLU 101 lone 6 100 - 6 - HG13 ILE 90 - HG2 GLU 101 lone 6 100 - 6 - HB VAL 69 - HG3 GLU 94 lone 4 38 - 10 - 3.0/2174=2, ~10114=1...(4) HB3 GLU 63 - HG3 GLU 101 lone 3 100 - 3 - HB3 GLU 63 - HG2 GLU 101 lone 3 100 - 3 - HB3 GLN 19 - HG2 GLU 101 lone 3 71 - 4 - HB3 GLN 19 - HG3 GLU 101 lone 3 71 - 4 - HB2 GLU 94 - HG3 GLU 101 lone 3 71 - 4 - HB2 GLU 94 - HG2 GLU 101 lone 3 71 - 4 - HB VAL 69 - HG3 GLU 101 lone 2 85 - 3 - HB VAL 69 - HG2 GLU 101 lone 2 85 - 3 - HB3 GLN 89 - HG2 GLU 101 lone 1 100 - 1 - HB3 GLN 89 - HG3 GLU 101 lone 1 100 - 1 - HB3 GLU 101 - HG3 GLU 94 lone 1 51 - 2 - HB3 GLN 89 - HG3 GLU 94 lone 1 50 - 2 - HB3 LEU 70 - HG2 GLU 101 lone 1 100 - 1 - HB3 LEU 70 - HG3 GLU 101 lone 1 100 - 1 - HB3 GLN 19 - HG3 GLU 94 lone 1 30 - 3 - HB2 GLN 27 - HG3 GLU 101 lone 1 81 - 1 - HB2 GLN 27 - HG2 GLU 101 lone 1 81 - 1 - HB3 GLN 27 - HG3 GLU 101 lone 1 75 - 1 - HB3 GLN 27 - HG2 GLU 101 lone 1 75 - 1 - HB2 GLU 56 - HG2 GLU 101 lone 1 71 - 1 - HB2 GLU 56 - HG3 GLU 101 lone 1 71 - 1 - HB3 GLU 63 - HG3 GLU 94 lone 1 50 - 1 - HG3 PRO 43 - HG3 GLU 101 lone 1 91 - 1 - HG3 PRO 43 - HG2 GLU 101 lone 1 91 - 1 - HG3 PRO 100 - HG3 GLU 94 lone 1 46 - 1 - HG2 PRO 100 - HG3 GLU 94 lone 1 46 - 1 - HB2 GLN 27 - HG3 GLU 94 lone 1 35 - 2 - HB3 GLN 27 - HG3 GLU 94 lone 0 32 - 1 - HB3 LEU 70 - HG3 GLU 94 lone 0 51 - 1 - HB2 LYS 31 - HG2 GLU 101 lone 0 73 - 0 - HB2 LYS 31 - HG3 GLU 101 lone 0 73 - 0 - HG3 PRO 43 - HG3 GLU 94 lone 0 41 - 1 - HB2 LYS 31 - HG3 GLU 94 lone 0 31 - 1 - HB2 GLU 56 - HG3 GLU 94 lone 0 30 - 0 - Peak 2861 from cnoeabs.peaks (2.28, 2.28, 36.59 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 101 + HG2 GLU 101 OK 100 100 - 100 HG3 GLU 101 + HG3 GLU 101 OK 100 100 - 100 HG3 GLU 94 - HG3 GLU 94 OK 34 34 - 100 Peak 2862 from cnoeabs.peaks (2.28, 2.28, 36.59 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: HG3 GLU 101 + HG3 GLU 101 OK 100 100 - 100 HG2 GLU 101 + HG2 GLU 101 OK 100 100 - 100 HG3 GLU 94 - HG3 GLU 94 OK 33 33 - 100 Reference assignment not found: HG3 GLU 101 - HG2 GLU 101 Peak 2863 from cnoeabs.peaks (7.76, 2.28, 36.59 ppm; 3.68 A): 4 out of 9 assignments used, quality = 0.89: * H VAL 102 + HG2 GLU 101 OK 49 100 - 49 - 2842/4.0=16, 7268/4.9=12...(8) H VAL 102 + HG3 GLU 101 OK 49 100 - 49 - 2842/4.0=16, 7268/4.9=12...(8) H GLN 72 + HG3 GLU 101 OK 36 100 - 36 - 7268/4.9=5, 2856/3.0=5...(13) H GLN 72 + HG2 GLU 101 OK 36 100 - 36 - 7268/4.9=5, 2856/3.0=5...(13) H GLN 72 - HG3 GLU 94 poor 7 50 - 15 - 6987/3.7=3, 2284/3.0=3...(7) HD22 ASN 71 - HG2 GLU 101 lone 6 82 - 7 - 7268/4.9=2, 2842/4.0=1 HD22 ASN 71 - HG3 GLU 101 lone 6 82 - 7 - 7268/4.9=2, 2842/4.0=1 H VAL 102 - HG3 GLU 94 lone 2 51 - 5 - HD22 ASN 71 - HG3 GLU 94 lone 1 36 - 2 - Peak 2864 from cnoeabs.peaks (8.85, 2.28, 36.59 ppm; 2.93 A): 2 out of 18 assignments used, quality = 0.84: H GLU 101 + HG2 GLU 101 OK 60 100 - 60 - 4.9=21, 3.0/2865=11...(12) * H GLU 101 + HG3 GLU 101 OK 60 100 - 60 - 4.9=21, 3.0/2865=11...(12) H ALA 64 - HG3 GLU 101 lone 6 100 - 6 - 6832/3.0=1, 2843/3.0=1 H ALA 64 - HG2 GLU 101 lone 6 100 - 6 - 6832/3.0=1, 2843/3.0=1 H LYS 13 - HG3 GLU 101 lone 6 100 - 6 - 2843/3.0=1, 2836/4.0=1 H LYS 13 - HG2 GLU 101 lone 6 100 - 6 - 2843/3.0=1, 2836/4.0=1 H SER 105 - HG3 GLU 101 lone 3 99 - 3 - H SER 105 - HG2 GLU 101 lone 3 99 - 3 - H TRP 80 - HG2 GLU 101 lone 2 81 - 2 - H TRP 80 - HG3 GLU 101 lone 2 81 - 2 - H GLU 101 - HG3 GLU 94 lone 1 49 - 2 - H ALA 64 - HG3 GLU 94 lone 1 49 - 2 - H LEU 15 - HG3 GLU 101 lone 1 59 - 1 - H LEU 15 - HG2 GLU 101 lone 1 59 - 1 - H LYS 13 - HG3 GLU 94 lone 1 49 - 1 - H TRP 80 - HG3 GLU 94 lone 0 34 - 1 - H SER 105 - HG3 GLU 94 lone 0 47 - 0 - H LEU 15 - HG3 GLU 94 lone 0 23 - 0 - Peak 2865 from cnoeabs.peaks (4.42, 2.28, 36.59 ppm; 2.72 A): 2 out of 15 assignments used, quality = 0.91: * HA GLU 101 + HG3 GLU 101 OK 69 100 - 69 - 4.0=30, 2841/1.8=11...(26) HA GLU 101 + HG2 GLU 101 OK 69 100 - 69 - 4.0=30, 2841/1.8=11...(26) HA ASP 82 - HG2 GLU 101 lone 4 100 - 4 - 2844/3.0=1 HA ASP 82 - HG3 GLU 101 lone 4 100 - 4 - 2844/3.0=1 HA VAL 21 - HG3 GLU 101 lone 3 85 - 3 - HA VAL 21 - HG2 GLU 101 lone 3 85 - 3 - HA GLU 101 - HG3 GLU 94 lone 1 49 - 3 - HA VAL 103 - HG2 GLU 101 lone 1 69 - 2 - HA VAL 103 - HG3 GLU 101 lone 1 70 - 2 - HA2 GLY 32 - HG3 GLU 101 lone 1 77 - 1 - HA2 GLY 32 - HG2 GLU 101 lone 1 77 - 1 - HA ASP 82 - HG3 GLU 94 lone 1 49 - 1 - HA VAL 21 - HG3 GLU 94 lone 1 36 - 2 - HA2 GLY 32 - HG3 GLU 94 lone 0 32 - 1 - HA VAL 103 - HG3 GLU 94 lone 0 28 - 1 - Peak 2866 from cnoeabs.peaks (2.35, 2.28, 36.59 ppm; 2.40 A): 2 out of 36 assignments used, quality = 0.92: * HB2 GLU 101 + HG3 GLU 101 OK 71 100 - 71 - 3.0=51, 3.0/2865=7...(17) HB2 GLU 101 + HG2 GLU 101 OK 71 100 - 71 - 3.0=51, 3.0/2865=7...(17) HB2 PRO 100 - HG3 GLU 101 OK 15 96 - 15 - 3.9/2864=4, 4.9/2865=3 HB2 PRO 100 - HG2 GLU 101 OK 15 96 - 15 - 3.9/2864=4, 4.9/2865=3 HG2 GLU 75 - HG3 GLU 101 OK 13 93 - 14 - 1.8/10950=4, ~10950=3, 2379=1 HG2 GLU 75 - HG2 GLU 101 OK 13 93 - 14 - 1.8/10950=4, ~10950=3, 2379=1 HG2 GLU 54 - HG3 GLU 101 lone 10 99 - 10 - 1644=1 HG2 GLU 54 - HG2 GLU 101 lone 10 99 - 10 - 1644=1 HG2 GLU 54 - HG3 GLU 94 poor 10 48 - 20 - 1642/1.8=3, 1644=2...(6) HB2 GLN 81 - HG3 GLU 101 lone 10 100 - 10 - 2848=1, 2844/4.0=1 HB2 GLN 81 - HG2 GLU 101 lone 10 100 - 10 - 2848=1, 2844/4.0=1 HB3 LEU 17 - HG2 GLU 101 lone 7 99 - 7 - HB3 LEU 17 - HG3 GLU 101 lone 7 99 - 7 - HG3 GLN 19 - HG2 GLU 101 lone 2 59 - 3 - HG3 GLN 19 - HG3 GLU 101 lone 2 59 - 3 - HG2 GLU 75 - HG3 GLU 94 lone 2 42 - 4 - HB2 GLU 101 - HG3 GLU 94 lone 2 49 - 3 - HB2 GLN 81 - HG3 GLU 94 lone 1 49 - 2 - HB3 ASP 26 - HG3 GLU 101 lone 1 79 - 1 - HB3 ASP 26 - HG2 GLU 101 lone 1 79 - 1 - HB2 PRO 100 - HG3 GLU 94 lone 1 44 - 2 - HB2 ASP 26 - HG3 GLU 101 lone 1 70 - 1 - HB2 ASP 26 - HG2 GLU 101 lone 1 69 - 1 - HB2 PHE 41 - HG3 GLU 101 lone 1 79 - 1 - HB2 PHE 41 - HG2 GLU 101 lone 1 79 - 1 - HG2 GLU 56 - HG2 GLU 101 lone 0 77 - 1 - HG2 GLU 56 - HG3 GLU 101 lone 0 77 - 1 - HG3 GLN 19 - HG3 GLU 94 lone 1 23 - 2 - HG2 GLN 50 - HG3 GLU 101 lone 0 65 - 1 - HG2 GLN 50 - HG2 GLU 101 lone 0 65 - 1 - HB3 LEU 17 - HG3 GLU 94 lone 0 48 - 1 - HB3 ASP 26 - HG3 GLU 94 lone 0 33 - 1 - HB2 ASP 26 - HG3 GLU 94 lone 0 28 - 1 - HB2 PHE 41 - HG3 GLU 94 lone 0 33 - 0 - HG2 GLU 56 - HG3 GLU 94 lone 0 32 - 0 - HG2 GLN 50 - HG3 GLU 94 lone 0 26 - 0 - Peak 2867 from cnoeabs.peaks (1.95, 2.28, 36.59 ppm; 2.44 A): 2 out of 48 assignments used, quality = 0.93: * HB3 GLU 101 + HG3 GLU 101 OK 73 100 - 73 - 3.0=54, 1.8/2866=8...(16) HB3 GLU 101 + HG2 GLU 101 OK 73 100 - 73 - 3.0=54, 1.8/2866=8...(16) HB2 GLU 94 - HG3 GLU 94 OK 19 29 - 66 - 3.0=54, ~2610=4...(11) HG13 ILE 90 - HG3 GLU 94 OK 15 48 - 31 - ~10115=6, 2854=2...(10) HG2 PRO 100 - HG3 GLU 101 OK 13 96 - 14 - 2839/4.0=2, 2846/3.0=2...(4) HG3 PRO 100 - HG3 GLU 101 OK 13 96 - 14 - 2839/4.0=2, 2846/3.0=2...(4) HG3 PRO 100 - HG2 GLU 101 OK 13 96 - 14 - 2839/4.0=2, 2846/3.0=2...(4) HG2 PRO 100 - HG2 GLU 101 OK 13 96 - 14 - 2839/4.0=2, 2846/3.0=2...(4) HB2 GLU 54 - HG3 GLU 101 OK 12 99 - 12 - 2846/3.0=1 HB2 GLU 54 - HG2 GLU 101 OK 12 99 - 12 - 2846/3.0=1 HB2 GLU 54 - HG3 GLU 94 poor 8 47 - 17 - 3.0/1619=1, 2611/1.8=1...(7) HG13 ILE 90 - HG3 GLU 101 lone 6 100 - 6 - HG13 ILE 90 - HG2 GLU 101 lone 6 100 - 6 - HB VAL 69 - HG3 GLU 94 lone 4 36 - 10 - 3.0/2174=2, ~10114=1...(4) HB3 GLU 63 - HG3 GLU 101 lone 3 100 - 3 - HB3 GLU 63 - HG2 GLU 101 lone 3 100 - 3 - HB3 GLN 19 - HG2 GLU 101 lone 3 71 - 4 - HB3 GLN 19 - HG3 GLU 101 lone 3 71 - 4 - HB2 GLU 94 - HG3 GLU 101 lone 3 71 - 4 - HB2 GLU 94 - HG2 GLU 101 lone 3 71 - 4 - HB VAL 69 - HG3 GLU 101 lone 2 85 - 3 - HB VAL 69 - HG2 GLU 101 lone 2 85 - 3 - HB3 GLN 89 - HG2 GLU 101 lone 1 100 - 1 - HB3 GLN 89 - HG3 GLU 101 lone 1 100 - 1 - HB3 GLU 101 - HG3 GLU 94 lone 1 49 - 2 - HB3 LEU 70 - HG2 GLU 101 lone 1 100 - 1 - HB3 LEU 70 - HG3 GLU 101 lone 1 100 - 1 - HB3 GLN 89 - HG3 GLU 94 lone 1 48 - 2 - HB3 GLN 19 - HG3 GLU 94 lone 1 29 - 3 - HB2 GLN 27 - HG3 GLU 101 lone 1 81 - 1 - HB2 GLN 27 - HG2 GLU 101 lone 1 81 - 1 - HB3 GLN 27 - HG3 GLU 101 lone 1 75 - 1 - HB3 GLN 27 - HG2 GLU 101 lone 1 75 - 1 - HB2 GLU 56 - HG3 GLU 101 lone 1 71 - 1 - HB2 GLU 56 - HG2 GLU 101 lone 1 71 - 1 - HG3 PRO 43 - HG3 GLU 101 lone 1 91 - 1 - HG3 PRO 43 - HG2 GLU 101 lone 1 91 - 1 - HB3 GLU 63 - HG3 GLU 94 lone 1 49 - 1 - HG3 PRO 100 - HG3 GLU 94 lone 1 44 - 1 - HG2 PRO 100 - HG3 GLU 94 lone 1 44 - 1 - HB2 GLN 27 - HG3 GLU 94 lone 1 34 - 2 - HB3 GLN 27 - HG3 GLU 94 lone 0 31 - 1 - HB3 LEU 70 - HG3 GLU 94 lone 0 49 - 1 - HB2 LYS 31 - HG3 GLU 101 lone 0 73 - 0 - HB2 LYS 31 - HG2 GLU 101 lone 0 73 - 0 - HG3 PRO 43 - HG3 GLU 94 lone 0 40 - 1 - HB2 LYS 31 - HG3 GLU 94 lone 0 30 - 1 - HB2 GLU 56 - HG3 GLU 94 lone 0 29 - 0 - Peak 2868 from cnoeabs.peaks (2.28, 2.28, 36.59 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: HG3 GLU 101 + HG3 GLU 101 OK 100 100 - 100 HG2 GLU 101 + HG2 GLU 101 OK 100 100 - 100 HG3 GLU 94 - HG3 GLU 94 OK 33 33 - 100 Reference assignment not found: HG2 GLU 101 - HG3 GLU 101 Peak 2869 from cnoeabs.peaks (2.28, 2.28, 36.59 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 101 + HG3 GLU 101 OK 100 100 - 100 HG2 GLU 101 + HG2 GLU 101 OK 100 100 - 100 HG3 GLU 94 - HG3 GLU 94 OK 32 32 - 100 Peak 2870 from cnoeabs.peaks (7.76, 2.28, 36.59 ppm; 3.68 A): 4 out of 9 assignments used, quality = 0.89: H VAL 102 + HG2 GLU 101 OK 49 100 - 49 - 2842/4.0=16, 7268/4.9=12...(8) * H VAL 102 + HG3 GLU 101 OK 49 100 - 49 - 2842/4.0=16, 7268/4.9=12...(8) H GLN 72 + HG3 GLU 101 OK 36 100 - 36 - 7268/4.9=5, 2856/3.0=5...(13) H GLN 72 + HG2 GLU 101 OK 36 100 - 36 - 7268/4.9=5, 2856/3.0=5...(13) H GLN 72 - HG3 GLU 94 poor 7 49 - 15 - 6987/3.7=3, 2284/3.0=3...(7) HD22 ASN 71 - HG3 GLU 101 lone 6 82 - 7 - 7268/4.9=2, 2842/4.0=1 HD22 ASN 71 - HG2 GLU 101 lone 6 82 - 7 - 7268/4.9=2, 2842/4.0=1 H VAL 102 - HG3 GLU 94 lone 2 49 - 5 - HD22 ASN 71 - HG3 GLU 94 lone 1 35 - 2 - Peak 2871 from cnoeabs.peaks (7.76, 4.24, 60.97 ppm; 4.11 A): 1 out of 9 assignments used, quality = 1.00: * H VAL 102 + HA VAL 102 OK 100 100 - 100 - 3.0=100 H GLN 72 - HA VAL 102 OK 38 100 - 38 - 2889/3.2=7, 2883/3.2=7...(8) H VAL 102 - HA VAL 29 OK 24 75 - 32 - 7276=7, 4.0/2884=4...(14) HD22 ASN 71 - HA VAL 102 OK 20 82 - 24 - 4.4/2254=4, 2883/3.2=3...(10) H VAL 102 - HA ILE 28 OK 16 81 - 20 - 7276=4, 4.0/2884=3...(8) H GLN 72 - HA VAL 29 OK 16 75 - 22 - 6990/3.5=5, 3.6/2254=4...(6) H GLN 72 - HA ILE 28 OK 11 81 - 14 - 6988/3.6=3, 3.6/2254=2 HD22 ASN 71 - HA VAL 29 lone 5 55 - 8 - 4.4/2254=3, 6980/3.5=2 HD22 ASN 71 - HA ILE 28 lone 2 60 - 4 - 4.4/2254=2 Peak 2872 from cnoeabs.peaks (4.24, 4.24, 60.97 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA VAL 102 + HA VAL 102 OK 100 100 - 100 HA ILE 28 + HA ILE 28 OK 78 78 - 100 HA VAL 29 + HA VAL 29 OK 74 74 - 100 Peak 2873 from cnoeabs.peaks (2.19, 4.24, 60.97 ppm; 4.06 A): 1 out of 27 assignments used, quality = 1.00: * HB VAL 102 + HA VAL 102 OK 100 100 - 100 - 3.0=100 HG3 GLN 27 - HA VAL 29 OK 37 75 - 50 - 8195/3.2=13, 8198/3.2=10...(9) HG3 GLN 27 - HA ILE 28 OK 37 81 - 46 - 6355/3.0=10, ~6354=9...(10) HB VAL 102 - HA VAL 29 OK 34 75 - 45 - 8195/3.2=7, 8198/3.2=6...(18) HB2 PRO 35 - HA VAL 29 OK 24 74 - 32 - 8195/3.2=7, 8198/3.2=5...(8) HB VAL 102 - HA ILE 28 OK 23 81 - 28 - 6355/3.0=5, 2.1/2884=5...(10) HG3 GLN 27 - HA VAL 102 OK 22 100 - 22 - 2885/3.2=4, 2891/3.2=3...(8) HB2 ASN 20 - HA VAL 102 OK 18 91 - 20 - 8595/3.2=6, 2885/3.2=3...(7) HB2 PRO 35 - HA ILE 28 OK 17 80 - 22 - 6355/3.0=6, ~6354=4...(6) HG2 GLU 63 - HA ILE 28 OK 17 74 - 24 - 6355/3.0=5, ~6355=3...(8) HG3 GLU 63 - HA ILE 28 OK 17 73 - 24 - 6355/3.0=5, ~6355=3...(8) HG3 GLN 96 - HA VAL 102 OK 15 99 - 15 - 2885/3.2=2, 7277/3.0=2...(4) HB2 PRO 35 - HA VAL 102 OK 13 100 - 13 - 2885/3.2=2, 2891/3.2=1 HG2 GLU 63 - HA VAL 102 OK 11 96 - 11 - 7277/3.0=2, 2885/3.2=1...(4) HG3 GLU 63 - HA VAL 102 OK 11 95 - 11 - 7277/3.0=2, 2885/3.2=1, ~7277=1 HG2 GLU 110 - HA VAL 102 poor 10 87 - 11 - 3064/3.5=2, 2885/3.2=1...(5) HG2 GLU 110 - HA VAL 29 poor 8 59 - 13 - 8195/3.2=2, 8198/3.2=2...(5) HG2 GLU 63 - HA VAL 29 poor 8 68 - 12 - 8195/3.2=2, 8198/3.2=2...(5) HG3 GLU 63 - HA VAL 29 poor 8 67 - 12 - 8195/3.2=2, 8198/3.2=2...(5) HB3 GLU 94 - HA ILE 28 lone 4 42 - 10 - ~10114=2, ~10117=1 HG2 GLU 110 - HA ILE 28 lone 3 64 - 5 - 6355/3.0=1, ~6354=1 HB3 GLU 94 - HA VAL 102 lone 3 59 - 5 - HG3 GLN 96 - HA VAL 29 lone 3 72 - 4 - HG3 GLN 96 - HA ILE 28 lone 2 78 - 3 - HB2 ASN 20 - HA ILE 28 lone 1 68 - 2 - HB2 ASN 20 - HA VAL 29 lone 1 63 - 2 - HB3 GLU 94 - HA VAL 29 lone 1 38 - 3 - Peak 2874 from cnoeabs.peaks (0.23, 4.24, 60.97 ppm; 3.69 A): 1 out of 9 assignments used, quality = 1.00: * QG1 VAL 102 + HA VAL 102 OK 100 100 - 100 - 3.2=100 HG2 LYS 98 - HA VAL 102 OK 44 87 - 51 - 2892/3.2=6, 2880/3.0=6...(19) QB ALA 24 - HA VAL 102 OK 29 79 - 37 - 656=6, 2.9/6298=4...(15) QG1 VAL 102 - HA VAL 29 OK 28 75 - 38 - 2884=7, 2.1/2890=4...(16) QG1 VAL 102 - HA ILE 28 OK 22 81 - 27 - 2884=5, 10219/3.0=3...(10) QB ALA 24 - HA ILE 28 OK 12 57 - 21 - 656=4, 3.5/6303=3...(6) QB ALA 24 - HA VAL 29 poor 7 52 - 14 - 656=2, 2.9/6298=2...(4) HG2 LYS 98 - HA ILE 28 lone 2 64 - 3 - HG2 LYS 98 - HA VAL 29 lone 2 59 - 3 - Peak 2875 from cnoeabs.peaks (0.84, 4.24, 60.97 ppm; 3.13 A): 2 out of 48 assignments used, quality = 0.98: * QG2 VAL 102 + HA VAL 102 OK 95 100 - 95 - 3.2=94, 2889/3.0=11...(4) QD1 LEU 12 + HA VAL 102 OK 48 100 - 48 - ~8526=8, ~10212=5...(19) QG2 ILE 11 - HA ILE 28 OK 45 77 - 58 - 8762/4.1=9, 8053/3.9=8...(25) QG2 ILE 11 - HA VAL 29 OK 32 71 - 45 - 11211/3.2=7, 11210/3.2=6...(18) HD2 LYS 98 - HA VAL 102 OK 28 81 - 35 - 2740/3.2=5, 3.0/2874=4...(17) QD2 LEU 17 - HA VAL 102 OK 23 100 - 23 - 2890=3, 2889/3.0=3...(6) QG2 VAL 102 - HA VAL 29 OK 23 75 - 30 - 2890=5, 11210/3.2=4...(10) QD1 LEU 17 - HA VAL 102 OK 22 100 - 22 - 2.1/2890=2, 7279/3.0=2...(9) QD1 LEU 109 - HA VAL 102 OK 20 100 - 20 - 3036=3, 2.1/3028=3...(8) QG2 ILE 11 - HA VAL 102 OK 19 98 - 20 - 8061=3, 8736/3.5=2...(5) QD1 LEU 109 - HA VAL 29 OK 18 75 - 25 - 11211/3.2=4, 3036=4...(7) QG1 VAL 103 - HA VAL 102 OK 18 73 - 24 - 3.9/2876=7, 2.1/8587=6...(6) QG2 VAL 102 - HA ILE 28 OK 15 81 - 18 - 2890=3, 2.1/2884=3...(8) QD1 LEU 51 - HA VAL 102 OK 12 94 - 13 - 8772/3.2=2, ~8527=1, 8779=1 QG2 VAL 25 - HA VAL 102 OK 12 99 - 12 - 4.0/6303=2, 8772/3.2=1, 8779=1 QG2 VAL 25 - HA ILE 28 OK 12 80 - 15 - 4.1/9023=2, 4.0/6303=2...(5) QD1 LEU 109 - HA ILE 28 OK 11 81 - 13 - 2.1/3028=3, 3036=2...(4) QD1 ILE 67 - HA ILE 28 OK 11 43 - 25 - 2132/3.0=2, 2.1/747=2...(11) QD1 LEU 51 - HA VAL 29 poor 9 66 - 14 - 11211/3.2=3, 11210/3.2=2, 8779=1 QD1 LEU 12 - HA ILE 28 lone 8 80 - 10 - 4.7/8067=2, 8779=1 QD1 LEU 12 - HA VAL 29 lone 7 74 - 10 - 11210/3.2=1, 11211/3.2=1 HG LEU 15 - HA VAL 102 lone 7 100 - 7 - ~10210=1 QG1 VAL 103 - HA ILE 28 poor 6 53 - 12 - 2.1/8587=3, 3.9/7283=1...(4) QG2 ILE 23 - HA VAL 102 lone 6 65 - 9 - 4.4/6298=2, ~8927=1 QG2 VAL 25 - HA VAL 29 lone 6 74 - 8 - 11210/3.2=1, ~6371=1 QG2 ILE 23 - HA ILE 28 poor 5 46 - 12 - 4.4/6298=1, 2.1/10771=1...(4) QD1 ILE 67 - HA VAL 29 poor 5 39 - 13 - ~6370=2, ~9732=2...(6) QD1 LEU 51 - HA ILE 28 lone 5 72 - 6 - HB2 LYS 84 - HA VAL 102 lone 5 100 - 5 - QD2 LEU 17 - HA ILE 28 lone 4 81 - 4 - QG2 ILE 23 - HA VAL 29 lone 4 42 - 8 - 626/3.5=1 QD1 ILE 67 - HA VAL 102 lone 3 61 - 5 - QD1 LEU 17 - HA ILE 28 lone 3 81 - 4 - QD2 LEU 17 - HA VAL 29 lone 3 75 - 4 - QG1 VAL 6 - HA VAL 102 lone 3 100 - 3 - HG LEU 15 - HA ILE 28 lone 3 81 - 3 - QD1 LEU 17 - HA VAL 29 lone 3 75 - 3 - QG2 VAL 6 - HA VAL 102 lone 3 100 - 2 - QG1 VAL 6 - HA VAL 29 lone 2 75 - 3 - QG1 VAL 103 - HA VAL 29 lone 2 48 - 5 - 3.9/7283=1 QG2 VAL 6 - HA VAL 29 lone 2 75 - 3 - HB2 LYS 84 - HA VAL 29 lone 2 75 - 3 - HB2 LYS 84 - HA ILE 28 lone 1 81 - 2 - HG LEU 15 - HA VAL 29 lone 1 75 - 2 - HD2 LYS 98 - HA ILE 28 lone 1 59 - 2 - HD2 LYS 98 - HA VAL 29 lone 1 54 - 2 - QG1 VAL 6 - HA ILE 28 lone 1 81 - 1 - QG2 VAL 6 - HA ILE 28 lone 1 81 - 1 - Peak 2876 from cnoeabs.peaks (8.37, 4.24, 60.97 ppm; 3.47 A): 1 out of 21 assignments used, quality = 0.97: * H VAL 103 + HA VAL 102 OK 97 100 - 97 - 3.5=95, 7285/3.2=14...(6) H ALA 73 - HA VAL 102 OK 29 100 - 29 - 7026/3.0=6, 2888/3.2=4...(11) H GLU 110 - HA VAL 102 OK 14 94 - 15 - 7357=3, 2888/3.2=2...(7) H ALA 73 - HA VAL 29 OK 13 74 - 17 - 7024/3.5=3, 2.9/10494=2...(4) H VAL 103 - HA ILE 28 OK 12 81 - 15 - 7283=4, 3.9/8587=2...(6) H VAL 103 - HA VAL 29 OK 10 75 - 14 - 7283=3, 4.3/2884=2...(5) H ALA 73 - HA ILE 28 poor 9 80 - 12 - 11154/3.2=1, 7357=1 H ILE 77 - HA VAL 102 poor 9 82 - 11 - 2888/3.2=3, 2894/3.2=2...(5) H GLU 110 - HA VAL 29 poor 9 66 - 13 - 7357=2, 4.2/3012=2...(4) H ASP 18 - HA VAL 102 lone 6 82 - 8 - 4.6/11265=1, 4.9/2890=1 H GLU 110 - HA ILE 28 lone 6 72 - 8 - 7357=1, 4.2/3012=1, 4.2/3004=1 H ASP 53 - HA ILE 28 lone 6 78 - 7 - 11154/3.2=2, 4.8/748=1 H ASP 53 - HA VAL 102 lone 5 99 - 5 - 2888/3.2=1 H ILE 77 - HA ILE 28 lone 3 60 - 5 - H TRP 48 - HA ILE 28 lone 3 40 - 6 - 3.6/1344=2, 4.6/6564=1 H ASP 18 - HA ILE 28 lone 2 60 - 4 - H ILE 77 - HA VAL 29 lone 2 55 - 4 - H TRP 48 - HA VAL 29 lone 2 36 - 6 - 3.6/1344=2, 4.6/6564=1 H TRP 48 - HA VAL 102 lone 2 57 - 4 - H ASP 53 - HA VAL 29 lone 2 72 - 3 - H ASP 18 - HA VAL 29 lone 1 55 - 2 - Peak 2877 from cnoeabs.peaks (7.76, 2.19, 33.09 ppm; 4.07 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 102 + HB VAL 102 OK 100 100 - 100 - 4.0=100 H GLN 72 - HB VAL 102 OK 30 100 - 30 - 2889/2.1=9, 2883/2.1=9...(5) H VAL 102 - HG3 GLN 27 OK 15 99 - 15 - 7277=4, 4.0/2885=3...(4) HD22 ASN 71 - HB VAL 102 OK 13 82 - 16 - 2883/2.1=3, 2889/2.1=3...(5) H GLN 72 - HG3 GLN 27 lone 5 99 - 5 - HD22 ASN 71 - HG3 GLN 27 lone 2 80 - 2 - Peak 2878 from cnoeabs.peaks (4.24, 2.19, 33.09 ppm; 4.53 A): 5 out of 22 assignments used, quality = 1.00: * HA VAL 102 + HB VAL 102 OK 100 100 - 100 - 3.0=100 HA VAL 29 + HG3 GLN 27 OK 57 99 - 58 - 3.2/8195=15, ~8194=12...(11) HA ILE 28 + HG3 GLN 27 OK 53 98 - 55 - ~733=12, ~6354=11...(12) HA VAL 29 + HB VAL 102 OK 52 100 - 52 - 3.2/8195=8, 3.2/8198=7...(19) HA ALA 24 + HB VAL 102 OK 46 99 - 47 - 653/2.1=10, 2.1/2880=6...(15) HA ILE 28 - HB VAL 102 OK 34 99 - 34 - 9055/2.1=7, 3.0/6355=6...(10) HA VAL 102 - HG3 GLN 27 OK 27 99 - 28 - 3.2/2885=4, 3.2/2891=3...(10) HA LEU 109 - HB VAL 102 OK 23 94 - 25 - 2884/2.1=3, 2890/2.1=3...(13) HB THR 74 - HB VAL 102 OK 13 96 - 14 - 8486/4.5=2, 2884/2.1=2...(6) HA HIS 59 - HB VAL 102 lone 7 71 - 10 - 11081/4.0=6 HA ALA 47 - HB VAL 102 lone 6 97 - 6 - HA LEU 109 - HG3 GLN 27 lone 5 92 - 6 - HA SER 38 - HB VAL 102 lone 5 100 - 4 - HA ALA 24 - HG3 GLN 27 lone 4 97 - 4 - HB THR 74 - HG3 GLN 27 lone 3 95 - 3 - 11069/3.5=1 HA ASN 87 - HB VAL 102 lone 3 61 - 5 - ~10217=1 HA3 GLY 106 - HB VAL 102 lone 2 99 - 2 - HA ALA 47 - HG3 GLN 27 lone 2 96 - 2 - HA SER 38 - HG3 GLN 27 lone 2 99 - 2 - HA3 GLY 106 - HG3 GLN 27 lone 1 98 - 1 - HA HIS 59 - HG3 GLN 27 lone 1 70 - 1 - HA ASN 87 - HG3 GLN 27 lone 1 60 - 1 - Peak 2879 from cnoeabs.peaks (2.19, 2.19, 33.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 102 + HB VAL 102 OK 100 100 - 100 HG3 GLN 27 + HG3 GLN 27 OK 99 99 - 100 Peak 2880 from cnoeabs.peaks (0.23, 2.19, 33.09 ppm; 4.18 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 102 + HB VAL 102 OK 100 100 - 100 - 2.1=100 HG2 LYS 98 + HB VAL 102 OK 59 87 - 68 - ~8527=11, ~2730=10...(23) QB ALA 24 - HB VAL 102 OK 32 79 - 41 - ~653=6, 2892/2.1=5...(14) QG1 VAL 102 - HG3 GLN 27 OK 29 99 - 29 - 2885=6, 10828/3.5=4...(9) HG2 LYS 98 - HG3 GLN 27 lone 6 85 - 7 - ~10327=1, 4.8/9012=1 QB ALA 24 - HG3 GLN 27 lone 2 77 - 3 - Peak 2881 from cnoeabs.peaks (0.84, 2.19, 33.09 ppm; 3.59 A): 2 out of 32 assignments used, quality = 1.00: * QG2 VAL 102 + HB VAL 102 OK 100 100 - 100 - 2.1=100 QD1 LEU 12 + HB VAL 102 OK 62 100 - 62 - ~8526=15, ~10212=12...(22) HD2 LYS 98 - HB VAL 102 OK 44 81 - 55 - 2740/2.1=9, ~2750=6...(23) QD2 LEU 17 - HB VAL 102 OK 31 100 - 32 - 2891=5, 2892/2.1=5...(11) QD1 LEU 17 - HB VAL 102 OK 29 100 - 29 - 2.1/2891=3, ~2892=3...(13) QG2 VAL 102 - HG3 GLN 27 OK 27 99 - 27 - 2891=4, 2.1/2885=4...(9) QG2 ILE 11 - HG3 GLN 27 OK 24 97 - 25 - 168/4.9=5, 4.0/9019=3...(12) QG2 ILE 11 - HB VAL 102 OK 23 98 - 23 - 8061/3.0=3, 8736/4.5=2...(6) QD1 LEU 109 - HB VAL 102 OK 20 100 - 20 - 3036/3.0=3, 2887/2.1=2...(8) QG1 VAL 103 - HB VAL 102 OK 18 73 - 25 - ~10226=6, 2905/4.5=4...(8) QD1 LEU 51 - HB VAL 102 OK 17 94 - 18 - 8772/2.1=3, ~8527=2...(4) QG2 VAL 25 - HB VAL 102 OK 14 99 - 14 - 8772/2.1=2, 4.1/9019=1...(4) QD2 LEU 17 - HG3 GLN 27 OK 14 99 - 14 - 483/3.9=3, 8845/4.9=2, 2891=2 QG2 VAL 25 - HG3 GLN 27 OK 12 98 - 13 - 4.1/9019=4, 225/4.9=1...(4) QD1 LEU 12 - HG3 GLN 27 OK 11 99 - 12 - 4.7/734=2, 225/4.9=2 HG LEU 15 - HB VAL 102 OK 11 100 - 11 - ~10210=3, 2887/2.1=1, ~10710=1 QD1 LEU 51 - HG3 GLN 27 OK 10 92 - 11 - ~10327=2, 2.1/10209=1 QD1 ILE 67 - HG3 GLN 27 poor 10 60 - 16 - 10469/1.8=3, 2.1/9748=2...(7) QD1 LEU 17 - HG3 GLN 27 lone 10 99 - 10 - 475/3.9=2, 2.1/2891=1 HB2 LYS 84 - HB VAL 102 lone 6 100 - 6 - QG2 ILE 23 - HB VAL 102 lone 6 65 - 9 - ~8927=3 QD1 ILE 67 - HB VAL 102 lone 6 61 - 9 - 2.1/9748=1 QD1 LEU 109 - HG3 GLN 27 lone 5 99 - 5 - HD2 LYS 98 - HG3 GLN 27 lone 5 79 - 6 - ~10327=1 QG1 VAL 6 - HG3 GLN 27 lone 4 99 - 4 - 8673/8693=1 QG2 VAL 6 - HG3 GLN 27 lone 4 99 - 4 - 8673/8693=1 QG1 VAL 6 - HB VAL 102 lone 4 100 - 4 - QG2 VAL 6 - HB VAL 102 lone 4 100 - 4 - HG LEU 15 - HG3 GLN 27 lone 3 99 - 3 - QG2 ILE 23 - HG3 GLN 27 lone 2 64 - 3 - QG1 VAL 103 - HG3 GLN 27 lone 2 72 - 2 - HB2 LYS 84 - HG3 GLN 27 lone 2 99 - 2 - Peak 2883 from cnoeabs.peaks (7.76, 0.23, 22.37 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 102 + QG1 VAL 102 OK 100 100 - 100 - 4.0=100 H GLN 72 - QG1 VAL 102 OK 43 100 - 43 - 2889/2.1=10, 2877/2.1=7...(9) HD22 ASN 71 - QG1 VAL 102 OK 17 82 - 21 - 3.5/10217=5, 2889/2.1=3...(5) Peak 2884 from cnoeabs.peaks (4.24, 0.23, 22.37 ppm; 3.78 A): 1 out of 11 assignments used, quality = 1.00: * HA VAL 102 + QG1 VAL 102 OK 100 100 - 100 - 3.2=100 HA ALA 24 - QG1 VAL 102 OK 42 99 - 42 - 653=8, 3.0/6299=5...(18) HA VAL 29 - QG1 VAL 102 OK 38 100 - 38 - 2874=6, 2890/2.1=5...(18) HA ILE 28 - QG1 VAL 102 OK 30 99 - 31 - 9055=8, 3.0/10219=4...(11) HA LEU 109 - QG1 VAL 102 OK 19 94 - 20 - 2890/2.1=2, 7283/4.3=2...(12) HB THR 74 - QG1 VAL 102 OK 11 96 - 12 - 2.1/10710=2, 8486/4.3=2 HA ALA 47 - QG1 VAL 102 lone 5 97 - 5 - HA HIS 59 - QG1 VAL 102 lone 5 71 - 7 - 11081/4.0=4 HA SER 38 - QG1 VAL 102 lone 3 100 - 3 - HA ASN 87 - QG1 VAL 102 lone 3 61 - 4 - HA3 GLY 106 - QG1 VAL 102 lone 2 99 - 2 - Peak 2885 from cnoeabs.peaks (2.19, 0.23, 22.37 ppm; 3.97 A): 1 out of 9 assignments used, quality = 1.00: * HB VAL 102 + QG1 VAL 102 OK 100 100 - 100 - 2.1=100 HG3 GLN 27 - QG1 VAL 102 OK 26 100 - 26 - 2880=5, 3.5/10828=4...(9) HB2 ASN 20 - QG1 VAL 102 OK 21 91 - 24 - 8595/2.1=7, ~8596=3...(10) HG3 GLN 96 - QG1 VAL 102 OK 16 99 - 16 - 2891/2.1=2...(6) HB2 PRO 35 - QG1 VAL 102 OK 13 100 - 12 - 2891/2.1=2, ~735=1 HG2 GLU 110 - QG1 VAL 102 poor 10 87 - 11 - 5.0/2888=1, 3064/4.3=1 HG2 GLU 63 - QG1 VAL 102 lone 9 96 - 9 - 2891/2.1=1, 7277/4.0=1 HG3 GLU 63 - QG1 VAL 102 lone 9 95 - 9 - 2891/2.1=1, 7277/4.0=1 HB3 GLU 94 - QG1 VAL 102 lone 2 59 - 4 - Peak 2886 from cnoeabs.peaks (0.23, 0.23, 22.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 102 + QG1 VAL 102 OK 100 100 - 100 Peak 2887 from cnoeabs.peaks (0.84, 0.23, 22.37 ppm; 3.06 A): 2 out of 16 assignments used, quality = 1.00: * QG2 VAL 102 + QG1 VAL 102 OK 100 100 - 100 - 2.1=100 QD1 LEU 12 + QG1 VAL 102 OK 55 100 - 55 - 2.1/8526=19, ~10212=8...(20) HD2 LYS 98 - QG1 VAL 102 OK 39 81 - 48 - 3.0/8527=8, 2740=6...(19) QD2 LEU 17 - QG1 VAL 102 OK 28 100 - 28 - 2892=6, 2891/2.1=3...(7) QD1 LEU 17 - QG1 VAL 102 OK 22 100 - 22 - 2.1/2892=4, 3.1/10208=2...(5) QG1 VAL 103 - QG1 VAL 102 OK 21 73 - 29 - 3.9/7285=9, 2.1/10226=7...(6) QD1 LEU 51 - QG1 VAL 102 OK 18 94 - 19 - 2.1/8527=3, 8772=3, ~10303=1 QG2 ILE 11 - QG1 VAL 102 OK 16 98 - 17 - 8061/3.2=2, 8736/4.3=2...(4) QD1 LEU 109 - QG1 VAL 102 OK 16 100 - 16 - 3036/3.2=2, 4.0/2884=1 QG2 VAL 25 - QG1 VAL 102 OK 15 99 - 15 - 8772=2, 4.0/6304=2...(4) HG LEU 15 - QG1 VAL 102 OK 12 100 - 12 - ~10210=2, 3.0/10710=2 QG2 ILE 23 - QG1 VAL 102 poor 7 65 - 11 - 3.2/8927=2, 4.4/6299=2 HB2 LYS 84 - QG1 VAL 102 lone 6 100 - 6 - QD1 ILE 67 - QG1 VAL 102 lone 4 61 - 7 - QG1 VAL 6 - QG1 VAL 102 lone 3 100 - 3 - QG2 VAL 6 - QG1 VAL 102 lone 3 100 - 3 - Peak 2888 from cnoeabs.peaks (8.37, 0.23, 22.37 ppm; 3.91 A): 5 out of 7 assignments used, quality = 0.95: * H VAL 103 + QG1 VAL 102 OK 85 100 - 85 - 4.3=75, 2876/3.2=13...(8) H ALA 73 + QG1 VAL 102 OK 36 100 - 36 - 7026/4.0=5, 2894/2.1=5...(12) H ILE 77 + QG1 VAL 102 OK 29 82 - 35 - 4.2/8505=17, 4.2/10710=6...(9) H GLU 110 + QG1 VAL 102 OK 15 94 - 16 - 2894/2.1=2, 3.6/2884=2...(5) H ASP 53 + QG1 VAL 102 OK 11 99 - 11 - 4.8/10710=2, 4.7/8527=2 H ASP 18 - QG1 VAL 102 poor 10 82 - 12 - 4.6/10208=2, 4.9/2892=2...(5) H TRP 48 - QG1 VAL 102 lone 3 57 - 4 - Peak 2889 from cnoeabs.peaks (7.76, 0.84, 22.84 ppm; 3.30 A): 5 out of 6 assignments used, quality = 0.88: * H VAL 102 + QG2 VAL 102 OK 71 100 - 71 - 4.0=56, 7277/2.1=17...(8) H GLN 72 + QG2 VAL 102 OK 31 100 - 31 - 2883/2.1=5, 2877/2.1=4...(10) H VAL 102 + QD2 LEU 17 OK 22 84 - 26 - 7279=5, 7279/2.1=3...(11) H GLN 72 + QD2 LEU 17 OK 13 83 - 15 - 9877/10212=2, 2.9/9861=1...(4) HD22 ASN 71 + QG2 VAL 102 OK 11 82 - 13 - 3.5/10216=3, 2883/2.1=2...(5) HD22 ASN 71 - QD2 LEU 17 lone 2 63 - 3 - Peak 2890 from cnoeabs.peaks (4.24, 0.84, 22.84 ppm; 3.28 A): 1 out of 22 assignments used, quality = 1.00: * HA VAL 102 + QG2 VAL 102 OK 100 100 - 100 - 3.2=100 HA ALA 24 - QG2 VAL 102 OK 32 99 - 32 - 653/2.1=7, 8148=5...(14) HA VAL 29 - QG2 VAL 102 OK 31 100 - 31 - 3.2/11210=5, 3.2/11211=4...(12) HA VAL 102 - QD2 LEU 17 OK 21 84 - 26 - 3.0/2889=4, 3.2/2892=3...(10) HA ILE 28 - QG2 VAL 102 OK 19 99 - 19 - 9055/2.1=4, ~742=2...(8) HA LEU 109 - QG2 VAL 102 OK 16 94 - 17 - 3001=3, 2884/2.1=2...(6) HB THR 74 - QG2 VAL 102 lone 8 96 - 8 - 8486/4.3=1, 2884/2.1=1 HA ALA 24 - QD2 LEU 17 lone 7 80 - 9 - 8148=1, 2.1/8149=1 HA LEU 109 - QD2 LEU 17 lone 5 74 - 7 - HA ILE 28 - QD2 LEU 17 lone 4 81 - 5 - HA ALA 47 - QG2 VAL 102 lone 4 97 - 4 - HA VAL 29 - QD2 LEU 17 lone 4 83 - 5 - HA HIS 59 - QG2 VAL 102 lone 4 71 - 5 - 11081/4.0=3 HB THR 74 - QD2 LEU 17 lone 3 77 - 4 - HA ALA 47 - QD2 LEU 17 lone 3 78 - 4 - HA SER 38 - QG2 VAL 102 lone 3 100 - 3 - HA ASN 87 - QG2 VAL 102 lone 2 61 - 3 - HA3 GLY 106 - QG2 VAL 102 lone 1 99 - 1 - HA SER 38 - QD2 LEU 17 lone 1 84 - 1 - HA HIS 59 - QD2 LEU 17 lone 1 53 - 2 - HA ASN 87 - QD2 LEU 17 lone 1 45 - 2 - HA3 GLY 106 - QD2 LEU 17 lone 0 82 - 1 - Peak 2891 from cnoeabs.peaks (2.19, 0.84, 22.84 ppm; 3.28 A): 1 out of 18 assignments used, quality = 1.00: * HB VAL 102 + QG2 VAL 102 OK 100 100 - 100 - 2.1=100 HB VAL 102 - QD2 LEU 17 OK 22 84 - 26 - 2.1/2892=4, 4.0/2889=3...(10) HG3 GLN 27 - QG2 VAL 102 OK 21 100 - 21 - 2885/2.1=3, 3.5/10829=2...(6) HB2 ASN 20 - QG2 VAL 102 OK 17 91 - 19 - 8595=4, 1.8/8596=3...(7) HG3 GLN 96 - QG2 VAL 102 OK 11 99 - 11 - 2885/2.1=2, 1.8/10215=2 HB2 PRO 35 - QG2 VAL 102 lone 10 100 - 9 - 2885/2.1=1 HB2 ASN 20 - QD2 LEU 17 poor 9 71 - 13 - 8595=2, 8595/2.1=2...(6) HG3 GLN 27 - QD2 LEU 17 poor 9 83 - 10 - 3.9/483=2, 4.9/8845=1 HB2 PRO 35 - QD2 LEU 17 lone 8 83 - 9 - 985/4.0=2, 2.3/483=2...(5) HG2 GLU 63 - QG2 VAL 102 lone 7 96 - 7 - 2885/2.1=1 HG3 GLU 63 - QG2 VAL 102 lone 7 95 - 7 - 2885/2.1=1 HG2 GLU 110 - QG2 VAL 102 lone 6 87 - 7 - 2885/2.1=1 HG2 GLU 63 - QD2 LEU 17 lone 4 76 - 5 - HG3 GLU 63 - QD2 LEU 17 lone 4 75 - 5 - HG3 GLN 96 - QD2 LEU 17 lone 4 80 - 4 - HG2 GLU 110 - QD2 LEU 17 lone 2 67 - 3 - HB3 GLU 94 - QG2 VAL 102 lone 2 59 - 3 - HB3 GLU 94 - QD2 LEU 17 lone 1 43 - 2 - Peak 2892 from cnoeabs.peaks (0.23, 0.84, 22.84 ppm; 2.94 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 102 + QG2 VAL 102 OK 100 100 - 100 - 2.1=100 HG2 LYS 98 - QG2 VAL 102 OK 38 87 - 44 - ~8527=5, ~2730=5...(17) QG1 VAL 102 - QD2 LEU 17 OK 21 84 - 25 - 2887=3, 2.1/2891=2...(8) QB ALA 24 - QG2 VAL 102 OK 21 79 - 27 - 2.1/2890=3, ~653=3...(12) HG2 LYS 98 - QD2 LEU 17 poor 7 67 - 10 - 1.8/10303=1 QB ALA 24 - QD2 LEU 17 lone 5 60 - 8 - Peak 2893 from cnoeabs.peaks (0.84, 0.84, 22.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 102 + QG2 VAL 102 OK 100 100 - 100 QD2 LEU 17 + QD2 LEU 17 OK 84 84 - 100 Peak 2894 from cnoeabs.peaks (8.37, 0.84, 22.84 ppm; 3.72 A): 3 out of 14 assignments used, quality = 0.92: * H VAL 103 + QG2 VAL 102 OK 79 100 - 79 - 4.3=65, 7285/2.1=21...(6) H ASP 18 + QD2 LEU 17 OK 40 63 - 63 - 4.9=45, 3.6/483=9...(11) H ALA 73 + QG2 VAL 102 OK 39 100 - 39 - 2888/2.1=6, 7026/4.0=5...(13) H ALA 73 - QD2 LEU 17 OK 23 83 - 28 - 8487=3, 3.0/10711=2...(14) H VAL 103 - QD2 LEU 17 OK 21 84 - 25 - 7286=3, 7288/3.1=3...(10) H ILE 77 - QG2 VAL 102 OK 20 82 - 24 - 4.2/10211=11, 2888/2.1=5...(6) H GLU 110 - QG2 VAL 102 OK 16 94 - 17 - 2888/2.1=3, 2876/3.2=2...(7) H ASP 53 - QD2 LEU 17 OK 12 80 - 15 - 6663/2.1=2, 4.7/10303=2...(8) H ASP 18 - QG2 VAL 102 poor 9 82 - 11 - 2888/2.1=2, 3.6/483=2, 4.6/463=1 H ASP 53 - QG2 VAL 102 lone 9 99 - 9 - 2888/2.1=2 H ILE 77 - QD2 LEU 17 poor 7 63 - 12 - 4.2/10211=5, 4.4/9953=2 H GLU 110 - QD2 LEU 17 lone 5 74 - 7 - H TRP 48 - QD2 LEU 17 lone 4 42 - 8 - 3.0/9317=1 H TRP 48 - QG2 VAL 102 lone 3 57 - 4 - Peak 2895 from cnoeabs.peaks (8.37, 4.39, 61.97 ppm; 4.37 A): 1 out of 7 assignments used, quality = 1.00: * H VAL 103 + HA VAL 103 OK 100 100 - 100 - 3.0=100 H ILE 77 - HA VAL 103 OK 14 82 - 17 - 4.0/9981=4, 4.6/10728=3...(7) H ALA 73 - HA VAL 103 OK 11 100 - 12 - 2900/3.0=2, 2910/3.2=2...(5) H GLU 110 - HA VAL 103 lone 9 94 - 10 - 2900/3.0=2, 2910/3.2=2 H ASP 18 - HA VAL 103 poor 8 82 - 10 - 4.6/2897=3, 2900/3.0=2 H ASP 53 - HA VAL 103 lone 7 99 - 7 - 2900/3.0=2, 2910/3.2=2 H TRP 48 - HA VAL 103 lone 1 57 - 2 - Peak 2896 from cnoeabs.peaks (4.39, 4.39, 61.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 103 + HA VAL 103 OK 100 100 - 100 Peak 2897 from cnoeabs.peaks (1.87, 4.39, 61.97 ppm; 3.93 A): 1 out of 12 assignments used, quality = 1.00: * HB VAL 103 + HA VAL 103 OK 100 100 - 100 - 3.0=100 HB3 LEU 12 - HA VAL 103 OK 33 100 - 33 - 10840/3.2=6, 7288/3.0=5...(11) HB3 GLN 96 - HA VAL 103 OK 26 100 - 27 - 4.6/10728=13...(4) HB2 LEU 17 - HA VAL 103 OK 24 99 - 24 - 7288/3.0=3, 10840/3.2=3...(9) HB VAL 76 - HA VAL 103 OK 14 87 - 16 - 4.0/10728=3, 7288/3.0=3...(5) HB2 GLU 110 - HA VAL 103 lone 8 91 - 9 - 3050/3.0=2, 3.6/2895=1 HB3 ARG 44 - HA VAL 103 lone 5 96 - 5 - HG3 GLU 56 - HA VAL 103 lone 3 84 - 3 - HB2 GLN 89 - HA VAL 103 lone 2 99 - 2 - HB3 GLU 56 - HA VAL 103 lone 2 63 - 3 - HB3 GLN 86 - HA VAL 103 lone 2 61 - 3 - HG3 PRO 35 - HA VAL 103 lone 1 75 - 2 - Peak 2898 from cnoeabs.peaks (0.87, 4.39, 61.97 ppm; 2.85 A): 2 out of 17 assignments used, quality = 0.96: * QG1 VAL 103 + HA VAL 103 OK 84 100 - 84 - 3.2=70, 2.1/2911=16...(12) QG2 VAL 103 + HA VAL 103 OK 73 87 - 84 - 3.2=70, 2.1/2906=14...(13) QG2 VAL 102 - HA VAL 103 OK 15 73 - 21 - ~7285=5, ~2888=4...(8) QD1 LEU 12 - HA VAL 103 OK 12 85 - 14 - 3.1/2897=2, ~8080=2...(4) HD2 LYS 98 - HA VAL 103 OK 11 100 - 11 - ~10226=2, ~7285=1, 2903/3.0=1 QD2 LEU 17 - HA VAL 103 poor 9 81 - 11 - 3.1/2897=2 QG2 ILE 11 - HA VAL 103 lone 8 92 - 9 - 8055/3.0=2, 8736/3.0=2 QD1 LEU 17 - HA VAL 103 poor 8 68 - 11 - 3.1/2897=2 QG1 VAL 69 - HA VAL 103 lone 6 91 - 7 - 9814/3.0=2 QG2 ILE 67 - HA VAL 103 lone 4 79 - 5 - QD1 LEU 51 - HA VAL 103 lone 4 97 - 4 - QD1 LEU 109 - HA VAL 103 lone 3 77 - 4 - QG1 VAL 6 - HA VAL 103 lone 2 81 - 3 - QG2 VAL 6 - HA VAL 103 lone 2 71 - 2 - QG2 VAL 25 - HA VAL 103 lone 1 87 - 1 - HB2 LYS 84 - HA VAL 103 lone 1 71 - 1 - HG LEU 15 - HA VAL 103 lone 1 77 - 1 - Peak 2899 from cnoeabs.peaks (0.90, 4.39, 61.97 ppm; 2.77 A): 2 out of 6 assignments used, quality = 0.94: * QG2 VAL 103 + HA VAL 103 OK 81 100 - 81 - 3.2=65, 2.1/2906=14...(13) QG1 VAL 103 + HA VAL 103 OK 70 87 - 81 - 3.2=65, 2.1/2911=15...(12) HD2 LYS 98 - HA VAL 103 lone 8 81 - 10 - ~10226=1, 2904/3.0=1, ~7285=1 QG1 VAL 69 - HA VAL 103 lone 7 100 - 7 - 9814/3.0=2, 7290/3.0=1 QG2 ILE 67 - HA VAL 103 lone 5 100 - 5 - QD1 LEU 51 - HA VAL 103 lone 2 61 - 3 - Peak 2900 from cnoeabs.peaks (8.37, 1.87, 32.73 ppm; 3.85 A): 1 out of 7 assignments used, quality = 0.97: * H VAL 103 + HB VAL 103 OK 97 100 - 97 - 4.0=92, 2910/2.1=18...(11) H ALA 73 - HB VAL 103 lone 10 100 - 10 - 2910/2.1=2, 2895/3.0=2 H ILE 77 - HB VAL 103 poor 10 82 - 12 - 2895/3.0=2, 7091=2...(4) H GLU 110 - HB VAL 103 lone 9 94 - 10 - 2910/2.1=2, 2895/3.0=2...(5) H ASP 18 - HB VAL 103 poor 9 82 - 11 - 3.6/444=1, 4.6/460=1...(4) H ASP 53 - HB VAL 103 lone 7 99 - 7 - 2910/2.1=2, 2895/3.0=1 H TRP 48 - HB VAL 103 lone 1 57 - 2 - Peak 2901 from cnoeabs.peaks (4.39, 1.87, 32.73 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 103 + HB VAL 103 OK 100 100 - 100 - 3.0=100 HA ASN 78 - HB VAL 103 lone 10 100 - 10 - 7287/4.0=2, 2911/2.1=2...(4) HA ASP 82 - HB VAL 103 lone 7 79 - 9 - 8597/4.5=2, 7287/4.0=1...(4) HA GLU 101 - HB VAL 103 lone 5 70 - 8 - 7287/4.0=2, 10204/2.1=1 HA ASN 85 - HB VAL 103 lone 3 79 - 4 - Peak 2902 from cnoeabs.peaks (1.87, 1.87, 32.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 103 + HB VAL 103 OK 100 100 - 100 Peak 2903 from cnoeabs.peaks (0.87, 1.87, 32.73 ppm; 2.64 A): 2 out of 17 assignments used, quality = 1.00: * QG1 VAL 103 + HB VAL 103 OK 100 100 - 100 - 2.1=100 QG2 VAL 103 + HB VAL 103 OK 87 87 - 100 - 2.1=100 HD2 LYS 98 - HB VAL 103 OK 13 100 - 13 - ~10226=2, ~10719=1, 3.5/8586=1 QG2 VAL 102 - HB VAL 103 OK 13 73 - 17 - 4.3/2900=6, ~10226=3...(7) QD1 LEU 12 - HB VAL 103 OK 12 85 - 15 - 2.1/236=2, 3.1/204=2...(5) QG2 ILE 11 - HB VAL 103 OK 11 92 - 12 - 8055=2, 8736/4.0=1, 2.9/10311=1 QD2 LEU 17 - HB VAL 103 lone 8 81 - 9 - QG1 VAL 69 - HB VAL 103 lone 6 91 - 7 - 9814=2 QG2 ILE 67 - HB VAL 103 lone 6 79 - 8 - 4.0/8531=2 QD1 LEU 17 - HB VAL 103 lone 6 68 - 9 - QD1 LEU 51 - HB VAL 103 lone 5 97 - 6 - QD1 LEU 109 - HB VAL 103 lone 3 77 - 4 - QG1 VAL 6 - HB VAL 103 lone 2 81 - 2 - QG2 VAL 25 - HB VAL 103 lone 2 87 - 2 - QG2 VAL 6 - HB VAL 103 lone 2 71 - 2 - HG LEU 15 - HB VAL 103 lone 1 77 - 1 - HB2 LYS 84 - HB VAL 103 lone 1 71 - 1 - Peak 2904 from cnoeabs.peaks (0.90, 1.87, 32.73 ppm; 2.62 A): 2 out of 6 assignments used, quality = 1.00: * QG2 VAL 103 + HB VAL 103 OK 100 100 - 100 - 2.1=100 QG1 VAL 103 + HB VAL 103 OK 87 87 - 100 - 2.1=100 HD2 LYS 98 - HB VAL 103 OK 10 81 - 13 - ~10226=2, ~10719=1 QG2 ILE 67 - HB VAL 103 lone 9 100 - 8 - 4.0/8531=2 QG1 VAL 69 - HB VAL 103 lone 8 100 - 8 - 9814=3 QD1 LEU 51 - HB VAL 103 lone 3 61 - 5 - Peak 2905 from cnoeabs.peaks (8.37, 0.87, 20.65 ppm; 3.68 A): 2 out of 28 assignments used, quality = 0.98: * H VAL 103 + QG1 VAL 103 OK 95 100 - 95 - 3.9=84, 2900/2.1=22...(12) H VAL 103 + QG2 VAL 103 OK 60 64 - 94 - 3.9=84, 2900/2.1=22...(12) H ALA 73 - QG1 VAL 103 OK 11 100 - 11 - 2900/2.1=2, 2895/3.2=2 H ALA 73 - QG1 VAL 6 poor 9 79 - 11 - 7028/2.1=1, 7036/4.3=1 H ASP 53 - QG1 VAL 103 lone 8 99 - 8 - 2900/2.1=2, 2895/3.2=1 H GLU 110 - QG1 VAL 103 lone 7 94 - 8 - 2900/2.1=2, 2895/3.2=1 H ALA 73 - QG2 VAL 6 poor 7 69 - 10 - 7028/2.1=1, 7036/4.3=1 H ASP 53 - QG1 VAL 6 lone 7 77 - 9 - 6670/3.2=1, 6674/4.3=1 H GLU 110 - QG1 VAL 6 lone 7 71 - 9 - 7363/3.2=1 H ILE 77 - QG1 VAL 103 lone 6 82 - 8 - 2900/2.1=2, 2895/3.2=2 H ASP 18 - QG1 VAL 103 lone 6 82 - 8 - 2900/2.1=2, 2895/3.2=1 H ALA 73 - QG2 VAL 103 lone 6 62 - 10 - 2900/2.1=2, 2895/3.2=2 H GLU 110 - QG2 VAL 6 lone 6 61 - 9 - 7363/3.2=1 H ASP 53 - QG2 VAL 6 lone 6 67 - 8 - 6670/3.2=1, 6674/4.3=1 H ASP 53 - QG2 VAL 103 lone 5 60 - 8 - 2900/2.1=2, 2895/3.2=1 H GLU 110 - QG2 VAL 103 lone 4 55 - 7 - 2900/2.1=2, 2895/3.2=1 H VAL 103 - QG1 VAL 6 lone 4 80 - 4 - H ASP 18 - QG2 VAL 103 lone 3 46 - 7 - 2900/2.1=2, 4.6/10840=1 H VAL 103 - QG2 VAL 6 lone 3 70 - 4 - H ILE 77 - QG2 VAL 103 lone 3 46 - 7 - 2900/2.1=2, 2895/3.2=2 H ASP 18 - QG1 VAL 6 lone 2 59 - 3 - H TRP 48 - QG1 VAL 103 lone 2 57 - 3 - H ILE 77 - QG1 VAL 6 lone 2 59 - 3 - H ASP 18 - QG2 VAL 6 lone 1 51 - 3 - H ILE 77 - QG2 VAL 6 lone 1 51 - 3 - H TRP 48 - QG2 VAL 103 lone 1 30 - 3 - H TRP 48 - QG1 VAL 6 lone 1 39 - 1 - H TRP 48 - QG2 VAL 6 lone 0 33 - 1 - Peak 2906 from cnoeabs.peaks (4.39, 0.87, 20.65 ppm; 2.87 A): 2 out of 20 assignments used, quality = 0.93: * HA VAL 103 + QG1 VAL 103 OK 85 100 - 85 - 3.2=72, 2899/2.1=15...(12) HA VAL 103 + QG2 VAL 103 OK 54 64 - 85 - 3.2=72, 2899/2.1=13...(13) HA ASN 78 - QG1 VAL 103 lone 5 100 - 5 - 2901/2.1=2 HA ASP 82 - QG1 VAL 103 lone 4 79 - 5 - 8597/4.3=1, 2901/2.1=1 HA GLU 101 - QG1 VAL 103 lone 4 70 - 5 - 7287/3.9=1 HA ASN 78 - QG2 VAL 103 lone 3 62 - 5 - 2901/2.1=2 HA ASN 78 - QG1 VAL 6 lone 3 79 - 4 - HA ASN 78 - QG2 VAL 6 lone 3 69 - 4 - HA VAL 103 - QG1 VAL 6 lone 2 80 - 2 - HA ASP 82 - QG2 VAL 103 lone 2 43 - 5 - 8597/4.3=1, 2901/2.1=1 HA VAL 103 - QG2 VAL 6 lone 2 70 - 2 - HA GLU 101 - QG2 VAL 103 lone 2 37 - 4 - 7287/3.9=1 HA ASN 85 - QG1 VAL 103 lone 2 79 - 2 - HA GLU 101 - QG1 VAL 6 lone 1 49 - 2 - HA ASP 82 - QG1 VAL 6 lone 1 56 - 2 - HA GLU 101 - QG2 VAL 6 lone 1 41 - 2 - HA ASP 82 - QG2 VAL 6 lone 1 48 - 2 - HA ASN 85 - QG2 VAL 103 lone 1 43 - 2 - HA ASN 85 - QG1 VAL 6 lone 0 56 - 1 - HA ASN 85 - QG2 VAL 6 lone 0 48 - 1 - Peak 2907 from cnoeabs.peaks (1.87, 0.87, 20.65 ppm; 2.69 A): 2 out of 48 assignments used, quality = 1.00: * HB VAL 103 + QG1 VAL 103 OK 100 100 - 100 - 2.1=100 HB VAL 103 + QG2 VAL 103 OK 64 64 - 100 - 2.1=100 HB3 LEU 12 - QG1 VAL 103 OK 21 100 - 21 - 10840/2.1=4, 1.8/10839=3...(8) HB3 LEU 12 - QG2 VAL 103 OK 12 62 - 20 - 10840=3, 1.8/10839=3...(8) HB2 LEU 17 - QG1 VAL 103 lone 9 99 - 10 - 10840/2.1=2, 2897/3.2=1 HB2 LEU 17 - QG2 VAL 103 lone 5 60 - 9 - 10840=2, 2897/3.2=1...(4) HB3 GLN 96 - QG1 VAL 103 lone 4 100 - 4 - 2897/3.2=1 HB VAL 76 - QG1 VAL 103 lone 3 87 - 4 - 7288/3.9=1 HB3 GLN 96 - QG2 VAL 103 lone 3 63 - 5 - 2897/3.2=1, 4.6/10222=1 HB3 LEU 12 - QG1 VAL 6 lone 3 79 - 4 - HB3 LEU 12 - QG2 VAL 6 lone 3 69 - 4 - HB3 ARG 44 - QG1 VAL 103 lone 2 96 - 3 - HB2 GLU 110 - QG1 VAL 103 lone 2 91 - 2 - HB2 GLU 110 - QG1 VAL 6 lone 2 67 - 3 - HB VAL 103 - QG1 VAL 6 lone 2 80 - 2 - HG3 GLU 56 - QG1 VAL 103 lone 2 84 - 2 - HB VAL 76 - QG2 VAL 103 lone 2 49 - 4 - 7288/3.9=1 HB2 GLU 110 - QG2 VAL 6 lone 2 58 - 3 - HB VAL 103 - QG2 VAL 6 lone 2 70 - 2 - HB2 LEU 17 - QG1 VAL 6 lone 1 77 - 2 - HB3 ARG 44 - QG2 VAL 103 lone 1 58 - 2 - HB3 GLU 56 - QG1 VAL 103 lone 1 63 - 2 - HG3 GLU 56 - QG1 VAL 6 lone 1 61 - 2 - HB2 LEU 17 - QG2 VAL 6 lone 1 67 - 2 - HB2 GLU 110 - QG2 VAL 103 lone 1 52 - 2 - HG3 GLU 56 - QG2 VAL 6 lone 1 52 - 2 - HB3 GLU 56 - QG1 VAL 6 lone 1 44 - 2 - HG3 GLU 56 - QG2 VAL 103 lone 1 47 - 2 - HB2 GLN 89 - QG1 VAL 103 lone 1 99 - 1 - HB3 GLU 56 - QG2 VAL 6 lone 1 37 - 2 - HB3 GLN 86 - QG1 VAL 103 lone 1 61 - 1 - HB VAL 76 - QG1 VAL 6 lone 1 63 - 1 - HG3 PRO 35 - QG1 VAL 103 lone 1 75 - 1 - HB3 GLU 56 - QG2 VAL 103 lone 1 33 - 2 - HB VAL 76 - QG2 VAL 6 lone 1 55 - 1 - HB2 GLN 89 - QG2 VAL 103 lone 0 60 - 1 - HB3 GLN 96 - QG1 VAL 6 lone 0 80 - 0 - HB3 ARG 44 - QG1 VAL 6 lone 0 74 - 0 - HB3 GLN 86 - QG2 VAL 103 lone 0 32 - 1 - HB3 GLN 96 - QG2 VAL 6 lone 0 70 - 0 - HG3 PRO 35 - QG2 VAL 103 lone 0 41 - 1 - HB2 GLN 89 - QG1 VAL 6 lone 0 77 - 0 - HB3 GLN 86 - QG1 VAL 6 lone 0 42 - 1 - HB3 ARG 44 - QG2 VAL 6 lone 0 64 - 0 - HB2 GLN 89 - QG2 VAL 6 lone 0 67 - 0 - HB3 GLN 86 - QG2 VAL 6 lone 0 36 - 1 - HG3 PRO 35 - QG1 VAL 6 lone 0 53 - 0 - HG3 PRO 35 - QG2 VAL 6 lone 0 46 - 0 - Peak 2908 from cnoeabs.peaks (0.87, 0.87, 20.65 ppm; diagonal): 3 out of 4 assignments used, quality = 1.00: * QG1 VAL 103 + QG1 VAL 103 OK 100 100 - 100 QG1 VAL 6 + QG1 VAL 6 OK 58 58 - 100 QG2 VAL 103 + QG2 VAL 103 OK 49 49 - 100 QG2 VAL 6 - QG2 VAL 6 OK 43 43 - 100 Peak 2909 from cnoeabs.peaks (0.90, 0.87, 20.65 ppm; diagonal): 2 out of 2 assignments used, quality = 0.95: QG1 VAL 103 + QG1 VAL 103 OK 87 87 - 100 QG2 VAL 103 + QG2 VAL 103 OK 64 64 - 100 Reference assignment not found: QG2 VAL 103 - QG1 VAL 103 Peak 2910 from cnoeabs.peaks (8.37, 0.90, 21.00 ppm; 3.36 A): 2 out of 14 assignments used, quality = 0.94: * H VAL 103 + QG2 VAL 103 OK 87 100 - 87 - 3.9=64, 2900/2.1=18...(12) H VAL 103 + QG1 VAL 103 OK 54 64 - 85 - 3.9=64, 2900/2.1=18...(12) H ALA 73 - QG2 VAL 103 lone 9 100 - 9 - 2900/2.1=2, 2895/3.2=1 H ASP 53 - QG2 VAL 103 lone 8 99 - 8 - 2900/2.1=1 H GLU 110 - QG2 VAL 103 lone 8 94 - 8 - 3.6/8587=2, 2900/2.1=2 H ILE 77 - QG2 VAL 103 lone 5 82 - 7 - 2900/2.1=2, 2895/3.2=2 H ASP 18 - QG2 VAL 103 lone 5 82 - 6 - 2900/2.1=2, 4.6/10840=1 H ALA 73 - QG1 VAL 103 lone 5 62 - 8 - 2900/2.1=2, 2895/3.2=1 H ASP 53 - QG1 VAL 103 lone 4 60 - 6 - 2900/2.1=1 H GLU 110 - QG1 VAL 103 lone 3 55 - 6 - 2900/2.1=2, 2895/3.2=1 H ILE 77 - QG1 VAL 103 lone 3 46 - 6 - 2900/2.1=2, 2895/3.2=2 H ASP 18 - QG1 VAL 103 lone 3 46 - 6 - 2900/2.1=2 H TRP 48 - QG2 VAL 103 lone 2 57 - 4 - H TRP 48 - QG1 VAL 103 lone 1 30 - 3 - Peak 2911 from cnoeabs.peaks (4.39, 0.90, 21.00 ppm; 2.82 A): 2 out of 10 assignments used, quality = 0.92: * HA VAL 103 + QG2 VAL 103 OK 83 100 - 83 - 3.2=69, 2899/2.1=12...(13) HA VAL 103 + QG1 VAL 103 OK 53 64 - 83 - 3.2=69, 2899/2.1=14...(12) HA ASN 78 - QG2 VAL 103 lone 5 100 - 5 - 2901/2.1=1 HA ASP 82 - QG2 VAL 103 lone 4 79 - 5 - 8597/4.3=1, 2901/2.1=1 HA ASN 78 - QG1 VAL 103 lone 3 62 - 5 - 2901/2.1=1 HA GLU 101 - QG2 VAL 103 lone 3 70 - 4 - 7287/3.9=1 HA ASP 82 - QG1 VAL 103 lone 2 43 - 4 - 8597/4.3=1, 2901/2.1=1 HA ASN 85 - QG2 VAL 103 lone 2 79 - 2 - HA GLU 101 - QG1 VAL 103 lone 2 37 - 4 - 7287/3.9=1 HA ASN 85 - QG1 VAL 103 lone 1 43 - 2 - Peak 2912 from cnoeabs.peaks (1.87, 0.90, 21.00 ppm; 2.64 A): 2 out of 24 assignments used, quality = 1.00: * HB VAL 103 + QG2 VAL 103 OK 100 100 - 100 - 2.1=100 HB VAL 103 + QG1 VAL 103 OK 64 64 - 100 - 2.1=100 HB3 LEU 12 - QG2 VAL 103 OK 21 100 - 21 - 10840=4, 1.8/10839=3...(8) HB3 LEU 12 - QG1 VAL 103 OK 12 62 - 20 - 10840/2.1=3, 1.8/10839=3...(8) HB2 LEU 17 - QG2 VAL 103 poor 10 99 - 10 - 10840=2, 2897/3.2=1...(4) HB3 GLN 96 - QG2 VAL 103 lone 7 100 - 7 - 4.6/10222=3, 2897/3.2=1 HB2 LEU 17 - QG1 VAL 103 lone 5 60 - 9 - 10840/2.1=2, 2897/3.2=1...(4) HB3 GLN 96 - QG1 VAL 103 lone 3 63 - 6 - 4.6/10222=2, 2897/3.2=1 HB VAL 76 - QG2 VAL 103 lone 3 87 - 4 - HB3 ARG 44 - QG2 VAL 103 lone 3 96 - 3 - HB2 GLU 110 - QG2 VAL 103 lone 2 91 - 3 - HG3 GLU 56 - QG2 VAL 103 lone 2 84 - 2 - HB VAL 76 - QG1 VAL 103 lone 2 49 - 4 - HB3 GLU 56 - QG2 VAL 103 lone 1 63 - 2 - HB3 ARG 44 - QG1 VAL 103 lone 1 58 - 2 - HB2 GLU 110 - QG1 VAL 103 lone 1 52 - 2 - HB2 GLN 89 - QG2 VAL 103 lone 1 99 - 1 - HG3 GLU 56 - QG1 VAL 103 lone 1 47 - 2 - HG3 PRO 35 - QG2 VAL 103 lone 1 75 - 1 - HB3 GLN 86 - QG2 VAL 103 lone 1 61 - 1 - HB3 GLU 56 - QG1 VAL 103 lone 1 33 - 2 - HB2 GLN 89 - QG1 VAL 103 lone 0 60 - 1 - HG3 PRO 35 - QG1 VAL 103 lone 0 41 - 1 - HB3 GLN 86 - QG1 VAL 103 lone 0 32 - 1 - Peak 2913 from cnoeabs.peaks (0.87, 0.90, 21.00 ppm; diagonal): 2 out of 2 assignments used, quality = 0.95: QG2 VAL 103 + QG2 VAL 103 OK 87 87 - 100 QG1 VAL 103 + QG1 VAL 103 OK 64 64 - 100 Reference assignment not found: QG1 VAL 103 - QG2 VAL 103 Peak 2914 from cnoeabs.peaks (0.90, 0.90, 21.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 103 + QG2 VAL 103 OK 100 100 - 100 QG1 VAL 103 + QG1 VAL 103 OK 49 49 - 100 Peak 2915 from cnoeabs.peaks (5.25, 5.25, 57.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 104 + HA PHE 104 OK 100 100 - 100 Peak 2916 from cnoeabs.peaks (2.93, 5.25, 57.13 ppm; 3.93 A): 2 out of 14 assignments used, quality = 1.00: * HB2 PHE 104 + HA PHE 104 OK 100 100 - 100 - 3.0=100 HB3 PHE 104 + HA PHE 104 OK 100 100 - 100 - 3.0=100 HB3 ASP 82 - HA PHE 104 OK 19 100 - 20 - ~10245=3, ~10365=3...(10) HE2 LYS 52 - HA PHE 104 poor 10 98 - 10 - 3.8/10244=2, 3.0/11229=1 HB2 ASN 71 - HA PHE 104 lone 7 98 - 7 - 8599/3.0=1 HB2 TRP 60 - HA PHE 104 lone 7 73 - 9 - 1883/3.7=2, 3.9/2918=2...(4) HD3 ARG 66 - HA PHE 104 lone 6 81 - 8 - 2.8/11229=1 HB3 ASN 78 - HA PHE 104 lone 3 77 - 4 - HE3 LYS 31 - HA PHE 104 lone 3 99 - 3 - HE2 LYS 31 - HA PHE 104 lone 3 99 - 3 - HB2 ASN 85 - HA PHE 104 lone 2 71 - 2 - HB3 HIS 111 - HA PHE 104 lone 1 96 - 1 - HD2 ARG 44 - HA PHE 104 lone 1 68 - 1 - HD3 ARG 44 - HA PHE 104 lone 1 65 - 1 - Peak 2917 from cnoeabs.peaks (2.94, 5.25, 57.13 ppm; 3.93 A): 2 out of 14 assignments used, quality = 1.00: * HB3 PHE 104 + HA PHE 104 OK 100 100 - 100 - 3.0=100 HB2 PHE 104 + HA PHE 104 OK 100 100 - 100 - 3.0=100 HB3 ASP 82 - HA PHE 104 OK 19 100 - 20 - ~10245=3, ~10365=3...(10) HE2 LYS 52 - HA PHE 104 OK 10 99 - 10 - 3.8/10244=2, 3.0/11229=1 HB2 TRP 60 - HA PHE 104 lone 7 77 - 9 - 1883/3.7=2, 3.9/2918=2...(4) HB2 ASN 71 - HA PHE 104 lone 7 99 - 7 - 8599/3.0=1 HD3 ARG 66 - HA PHE 104 lone 6 77 - 8 - 2.8/11229=1 HB3 ASN 78 - HA PHE 104 lone 3 73 - 4 - HE3 LYS 31 - HA PHE 104 lone 3 100 - 3 - HE2 LYS 31 - HA PHE 104 lone 3 100 - 3 - HB2 ASN 85 - HA PHE 104 lone 2 68 - 2 - HB3 HIS 111 - HA PHE 104 lone 1 98 - 1 - HD2 ARG 44 - HA PHE 104 lone 1 71 - 1 - HD3 ARG 44 - HA PHE 104 lone 1 70 - 1 - Peak 2918 from cnoeabs.peaks (7.17, 5.25, 57.13 ppm; 4.80 A): 1 out of 5 assignments used, quality = 1.00: * QD PHE 104 + HA PHE 104 OK 100 100 - 100 - 3.7=100 HE21 GLN 27 - HA PHE 104 OK 17 100 - 17 - 9075/8186=3, 10236/3.0=3...(7) HD1 TRP 60 - HA PHE 104 OK 11 88 - 13 - 10236/3.0=3, 5723/5.6=2...(5) HD1 TRP 16 - HA PHE 104 poor 10 94 - 10 - 10236/3.0=2, 2932/3.0=2...(5) HD21 ASN 85 - HA PHE 104 lone 4 61 - 6 - 10236/3.0=1 Peak 2921 from cnoeabs.peaks (8.86, 5.25, 57.13 ppm; 3.49 A): 1 out of 6 assignments used, quality = 0.96: * H SER 105 + HA PHE 104 OK 96 100 - 96 - 3.6=94, 3.0/10731=16...(8) H LYS 13 - HA PHE 104 OK 23 99 - 23 - 4.6/10803=11...(7) H LEU 15 - HA PHE 104 OK 22 79 - 28 - 4.6/10803=12...(4) H TRP 80 - HA PHE 104 lone 4 94 - 5 - H GLU 101 - HA PHE 104 lone 3 99 - 3 - H ALA 64 - HA PHE 104 lone 3 96 - 3 - Peak 2922 from cnoeabs.peaks (5.25, 2.93, 40.59 ppm; 5.13 A): 2 out of 6 assignments used, quality = 1.00: * HA PHE 104 + HB2 PHE 104 OK 100 100 - 100 - 3.0=100 HA PHE 104 + HB3 PHE 104 OK 100 100 - 100 - 3.0=100 HA PHE 104 - HB3 ASP 82 OK 29 94 - 32 - ~10245=5, ~10382=4...(10) HA THR 33 - HB2 PHE 104 OK 29 100 - 29 - 10799/4.1=7, 5717/2.5=7...(6) HA THR 33 - HB3 PHE 104 OK 29 100 - 29 - 10799/4.1=7, 5717/2.5=7...(6) HA THR 33 - HB3 ASP 82 lone 2 94 - 2 - Peak 2923 from cnoeabs.peaks (2.93, 2.93, 40.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 104 + HB2 PHE 104 OK 100 100 - 100 HB3 PHE 104 + HB3 PHE 104 OK 100 100 - 100 HB3 ASP 82 + HB3 ASP 82 OK 92 92 - 100 Peak 2924 from cnoeabs.peaks (2.94, 2.93, 40.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 PHE 104 + HB3 PHE 104 OK 100 100 - 100 HB2 PHE 104 + HB2 PHE 104 OK 100 100 - 100 HB3 ASP 82 + HB3 ASP 82 OK 93 93 - 100 Reference assignment not found: HB3 PHE 104 - HB2 PHE 104 Peak 2925 from cnoeabs.peaks (7.17, 2.93, 40.59 ppm; 4.18 A): 2 out of 15 assignments used, quality = 1.00: * QD PHE 104 + HB2 PHE 104 OK 100 100 - 100 - 2.5=100 QD PHE 104 + HB3 PHE 104 OK 100 100 - 100 - 2.5=100 QD PHE 104 - HB3 ASP 82 OK 26 94 - 28 - 10386/3.0=5, ~10245=4...(9) HD21 ASN 85 - HB3 ASP 82 OK 22 53 - 42 - ~10389=17, ~10015=17 HD1 TRP 16 - HB3 PHE 104 OK 15 94 - 16 - 3.9/11230=4, 4.6/10370=3...(7) HD1 TRP 16 - HB2 PHE 104 OK 15 94 - 16 - 3.9/11230=4, 4.6/10370=3...(7) HD1 TRP 60 - HB3 PHE 104 OK 14 88 - 16 - 5723/4.4=2, 5726/5.8=2...(8) HD1 TRP 60 - HB2 PHE 104 OK 14 88 - 16 - 5723/4.4=2, 5726/5.8=2...(7) HE21 GLN 27 - HB3 PHE 104 OK 12 100 - 12 - 2918/3.0=3, 10236/4.1=2...(5) HE21 GLN 27 - HB2 PHE 104 OK 12 100 - 12 - 2918/3.0=3, 10236/4.1=2...(5) HD21 ASN 85 - HB2 PHE 104 lone 6 61 - 9 - 10386/10382=1 HD21 ASN 85 - HB3 PHE 104 lone 6 61 - 9 - 10386/10382=1 HD1 TRP 16 - HB3 ASP 82 lone 5 84 - 6 - 4.6/10370=2, 3.9/11230=2 HD1 TRP 60 - HB3 ASP 82 lone 2 78 - 3 - HE21 GLN 27 - HB3 ASP 82 lone 2 94 - 2 - Peak 2928 from cnoeabs.peaks (8.86, 2.93, 40.59 ppm; 4.79 A): 2 out of 18 assignments used, quality = 1.00: * H SER 105 + HB2 PHE 104 OK 100 100 - 100 - 4.4=100 H SER 105 + HB3 PHE 104 OK 100 100 - 100 - 4.4=100 H TRP 80 - HB3 ASP 82 OK 21 84 - 25 - 10616/4.0=10...(7) H TRP 80 - HB2 PHE 104 OK 17 94 - 18 - 3.6/10370=3, ~10867=3...(8) H TRP 80 - HB3 PHE 104 OK 17 94 - 18 - 3.6/10370=3, ~10867=3...(8) H SER 105 - HB3 ASP 82 OK 13 94 - 14 - 10616/4.0=3, 3.6/2929=3...(5) H LYS 13 - HB2 PHE 104 OK 10 99 - 11 - 2921/3.0=6, 11015/11026=1 H LYS 13 - HB3 PHE 104 OK 10 98 - 11 - 2921/3.0=6, 11015/11026=1 H GLU 101 - HB3 ASP 82 lone 8 91 - 9 - 10616/4.0=3, 7263/3.0=2 H LEU 15 - HB2 PHE 104 poor 8 79 - 10 - 2921/3.0=6, 4.2/9926=1 H LEU 15 - HB3 PHE 104 poor 8 79 - 10 - 2921/3.0=6, 4.2/9926=1 H ALA 64 - HB3 ASP 82 lone 8 86 - 9 - 9690/1.8=3, ~9691=2, 10616/4.0=1 H GLU 101 - HB3 PHE 104 lone 7 99 - 8 - 3.9/11141=1, 10182/4.4=1 H GLU 101 - HB2 PHE 104 lone 7 99 - 8 - 3.9/11141=1, 10182/4.4=1 H ALA 64 - HB3 PHE 104 lone 4 96 - 4 - H ALA 64 - HB2 PHE 104 lone 4 96 - 4 - H LEU 15 - HB3 ASP 82 lone 3 69 - 5 - 10616/4.0=2 H LYS 13 - HB3 ASP 82 lone 3 90 - 3 - 10616/4.0=1 Peak 2929 from cnoeabs.peaks (5.25, 2.94, 40.59 ppm; 5.13 A): 2 out of 6 assignments used, quality = 1.00: * HA PHE 104 + HB3 PHE 104 OK 100 100 - 100 - 3.0=100 HA PHE 104 + HB2 PHE 104 OK 100 100 - 100 - 3.0=100 HA PHE 104 - HB3 ASP 82 OK 29 94 - 32 - ~10245=5, ~10382=4...(10) HA THR 33 - HB3 PHE 104 OK 29 100 - 29 - 10799/4.1=7, 5717/2.5=7...(6) HA THR 33 - HB2 PHE 104 OK 29 100 - 29 - 10799/4.1=7, 5717/2.5=7...(6) HA THR 33 - HB3 ASP 82 lone 2 94 - 2 - Peak 2930 from cnoeabs.peaks (2.93, 2.94, 40.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 PHE 104 + HB3 PHE 104 OK 100 100 - 100 HB2 PHE 104 + HB2 PHE 104 OK 100 100 - 100 HB3 ASP 82 + HB3 ASP 82 OK 93 93 - 100 Reference assignment not found: HB2 PHE 104 - HB3 PHE 104 Peak 2931 from cnoeabs.peaks (2.94, 2.94, 40.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PHE 104 + HB3 PHE 104 OK 100 100 - 100 HB2 PHE 104 + HB2 PHE 104 OK 100 100 - 100 HB3 ASP 82 + HB3 ASP 82 OK 94 94 - 100 Peak 2932 from cnoeabs.peaks (7.17, 2.94, 40.59 ppm; 4.18 A): 2 out of 15 assignments used, quality = 1.00: * QD PHE 104 + HB3 PHE 104 OK 100 100 - 100 - 2.5=100 QD PHE 104 + HB2 PHE 104 OK 100 100 - 100 - 2.5=100 QD PHE 104 - HB3 ASP 82 OK 26 94 - 28 - 10386/3.0=5, ~10245=4...(9) HD21 ASN 85 - HB3 ASP 82 OK 22 53 - 42 - ~10389=17, ~10015=17 HD1 TRP 16 - HB3 PHE 104 OK 15 94 - 16 - 3.9/11230=4, 4.6/10370=3...(7) HD1 TRP 16 - HB2 PHE 104 OK 15 94 - 16 - 3.9/11230=4, 4.6/10370=3...(7) HD1 TRP 60 - HB3 PHE 104 OK 14 88 - 16 - 5723/4.4=2, 5726/5.8=2...(8) HD1 TRP 60 - HB2 PHE 104 OK 14 88 - 16 - 5723/4.4=2, 5726/5.8=2...(7) HE21 GLN 27 - HB3 PHE 104 OK 12 100 - 12 - 2918/3.0=3, 10236/4.1=2...(5) HE21 GLN 27 - HB2 PHE 104 OK 12 100 - 12 - 2918/3.0=3, 10236/4.1=2...(5) HD21 ASN 85 - HB2 PHE 104 lone 6 61 - 9 - 10386/10382=1 HD21 ASN 85 - HB3 PHE 104 lone 5 61 - 9 - 10386/10382=1 HD1 TRP 16 - HB3 ASP 82 lone 5 85 - 6 - 4.6/10370=2, 3.9/11230=2 HD1 TRP 60 - HB3 ASP 82 lone 2 79 - 3 - HE21 GLN 27 - HB3 ASP 82 lone 2 94 - 2 - Peak 2935 from cnoeabs.peaks (8.86, 2.94, 40.59 ppm; 4.79 A): 2 out of 18 assignments used, quality = 1.00: * H SER 105 + HB3 PHE 104 OK 100 100 - 100 - 4.4=100 H SER 105 + HB2 PHE 104 OK 100 100 - 100 - 4.4=100 H TRP 80 - HB3 ASP 82 OK 21 85 - 25 - 10616/4.0=10...(7) H TRP 80 - HB3 PHE 104 OK 17 94 - 18 - 3.6/10370=3, ~10867=3...(9) H TRP 80 - HB2 PHE 104 OK 17 94 - 18 - 3.6/10370=3, ~10867=3...(8) H SER 105 - HB3 ASP 82 OK 13 94 - 14 - 10616/4.0=3, 3.6/2929=3...(5) H LYS 13 - HB3 PHE 104 OK 10 99 - 11 - 2921/3.0=6, 11015/11026=1 H LYS 13 - HB2 PHE 104 OK 10 98 - 11 - 2921/3.0=6, 11015/11026=1 H GLU 101 - HB3 ASP 82 lone 8 92 - 9 - 10616/4.0=3, 7263/3.0=2 H ALA 64 - HB3 ASP 82 lone 8 87 - 9 - 9690/1.8=3, ~9691=2, 10616/4.0=1 H LEU 15 - HB2 PHE 104 poor 8 79 - 10 - 2921/3.0=6, 4.2/9926=1 H LEU 15 - HB3 PHE 104 poor 8 79 - 10 - 2921/3.0=6, 4.2/9926=1 H GLU 101 - HB3 PHE 104 lone 7 99 - 8 - 3.9/11141=1, 10182/4.4=1 H GLU 101 - HB2 PHE 104 lone 7 99 - 8 - 3.9/11141=1, 10182/4.4=1 H ALA 64 - HB3 PHE 104 lone 4 96 - 4 - H ALA 64 - HB2 PHE 104 lone 4 96 - 4 - H LEU 15 - HB3 ASP 82 lone 3 70 - 5 - 10616/4.0=2 H LYS 13 - HB3 ASP 82 lone 3 91 - 3 - 10616/4.0=1 Peak 2936 from cnoeabs.peaks (8.86, 4.67, 57.38 ppm; 3.91 A): 1 out of 6 assignments used, quality = 1.00: * H SER 105 + HA SER 105 OK 100 100 - 100 - 3.0=100 H LYS 13 - HA SER 105 OK 21 99 - 22 - 6111=5, 4.5/202=3...(11) H LEU 15 - HA SER 105 OK 16 79 - 20 - ~10249=7, ~11143=5...(5) H TRP 80 - HA SER 105 lone 5 94 - 5 - H GLU 101 - HA SER 105 lone 4 99 - 4 - H ALA 64 - HA SER 105 lone 3 96 - 3 - Peak 2937 from cnoeabs.peaks (4.67, 4.67, 57.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 105 + HA SER 105 OK 100 100 - 100 Peak 2938 from cnoeabs.peaks (3.81, 4.67, 57.38 ppm; 3.32 A): 2 out of 9 assignments used, quality = 1.00: * HB2 SER 105 + HA SER 105 OK 100 100 - 100 - 3.0=100 HB3 SER 105 + HA SER 105 OK 100 100 - 100 - 3.0=100 HB2 PHE 79 - HA SER 105 lone 7 90 - 8 - 2509/3.0=2, ~2518=2...(4) HA LYS 98 - HA SER 105 lone 7 100 - 7 - 4.9/10252=2, ~2697=1, ~2707=1 HA LYS 84 - HA SER 105 lone 3 100 - 3 - HB3 TRP 16 - HA SER 105 lone 3 71 - 4 - ~11048=2, 7299/3.0=1 HA ALA 73 - HA SER 105 lone 3 100 - 3 - HA3 GLY 32 - HA SER 105 lone 1 88 - 1 - HB3 SER 107 - HA SER 105 lone 0 63 - 0 - Peak 2939 from cnoeabs.peaks (3.81, 4.67, 57.38 ppm; 3.32 A): 2 out of 9 assignments used, quality = 1.00: * HB3 SER 105 + HA SER 105 OK 100 100 - 100 - 3.0=100 HB2 SER 105 + HA SER 105 OK 100 100 - 100 - 3.0=100 HB2 PHE 79 - HA SER 105 lone 7 88 - 8 - 2509/3.0=2, ~2518=2...(4) HA LYS 98 - HA SER 105 lone 7 100 - 7 - 4.9/10252=2, ~2697=1, ~2707=1 HA LYS 84 - HA SER 105 lone 3 100 - 3 - HB3 TRP 16 - HA SER 105 lone 3 70 - 4 - ~11048=2, 7299/3.0=1 HA ALA 73 - HA SER 105 lone 3 100 - 3 - HA3 GLY 32 - HA SER 105 lone 1 90 - 1 - HB3 SER 107 - HA SER 105 lone 0 65 - 1 - Peak 2940 from cnoeabs.peaks (8.66, 4.67, 57.38 ppm; 4.69 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 106 + HA SER 105 OK 100 100 - 100 - 3.6=100 H PHE 104 - HA SER 105 OK 38 61 - 62 - 3.0/10731=28, ~7292=18...(9) H VAL 21 - HA SER 105 lone 4 95 - 4 - 11066/3.0=1 Peak 2941 from cnoeabs.peaks (8.86, 3.81, 64.55 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.99: * H SER 105 + HB2 SER 105 OK 89 100 - 89 - 3.9=86, 3.6/10730=8...(7) H SER 105 + HB3 SER 105 OK 89 100 - 89 - 3.9=86, 3.6/10730=8...(7) H LEU 15 - HB2 SER 105 OK 32 79 - 40 - 3.0/11143=11...(9) H LEU 15 - HB3 SER 105 OK 32 79 - 40 - 3.0/11143=11...(9) H LYS 13 - HB2 SER 105 OK 14 99 - 14 - 4.6/8589=5, 2936/3.0=4 H LYS 13 - HB3 SER 105 OK 14 98 - 14 - 4.6/8589=5, 2936/3.0=4 H TRP 80 - HB2 SER 105 lone 7 94 - 8 - H TRP 80 - HB3 SER 105 lone 7 94 - 8 - H GLU 101 - HB2 SER 105 lone 3 99 - 3 - H GLU 101 - HB3 SER 105 lone 3 99 - 3 - H ALA 64 - HB2 SER 105 lone 3 96 - 3 - H ALA 64 - HB3 SER 105 lone 3 96 - 3 - Peak 2942 from cnoeabs.peaks (4.67, 3.81, 64.55 ppm; 3.37 A): 2 out of 10 assignments used, quality = 1.00: * HA SER 105 + HB2 SER 105 OK 100 100 - 100 - 3.0=100 HA SER 105 + HB3 SER 105 OK 100 100 - 100 - 3.0=100 HA LEU 12 - HB2 SER 105 OK 13 96 - 14 - 7298/3.9=4, 3.8/8078=2...(5) HA LEU 12 - HB3 SER 105 OK 13 96 - 14 - 7298/3.9=4, 3.8/8078=2...(5) HA ILE 90 - HB2 SER 105 lone 3 99 - 3 - HA ILE 90 - HB3 SER 105 lone 3 98 - 3 - HA HIS 7 - HB3 SER 105 lone 2 98 - 2 - HA HIS 7 - HB2 SER 105 lone 2 98 - 2 - HA ASN 108 - HB2 SER 105 lone 1 93 - 2 - HA ASN 108 - HB3 SER 105 lone 1 93 - 2 - Peak 2943 from cnoeabs.peaks (3.81, 3.81, 64.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 105 + HB2 SER 105 OK 100 100 - 100 HB3 SER 105 + HB3 SER 105 OK 100 100 - 100 Peak 2944 from cnoeabs.peaks (3.81, 3.81, 64.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 105 + HB3 SER 105 OK 100 100 - 100 HB2 SER 105 + HB2 SER 105 OK 100 100 - 100 Reference assignment not found: HB3 SER 105 - HB2 SER 105 Peak 2945 from cnoeabs.peaks (8.66, 3.81, 64.55 ppm; 4.00 A): 4 out of 6 assignments used, quality = 0.95: H GLY 106 + HB3 SER 105 OK 71 100 - 71 - 4.5=68, 4.6/2946=6...(4) * H GLY 106 + HB2 SER 105 OK 71 100 - 71 - 4.5=68, 4.6/2946=6...(4) H PHE 104 + HB2 SER 105 OK 23 61 - 37 - 3.0/10730=11, ~10731=10...(6) H PHE 104 + HB3 SER 105 OK 23 61 - 37 - 3.0/10730=11, ~10731=10...(6) H VAL 21 - HB2 SER 105 lone 4 95 - 4 - H VAL 21 - HB3 SER 105 lone 4 95 - 4 - Peak 2946 from cnoeabs.peaks (8.86, 3.81, 64.55 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.99: H SER 105 + HB2 SER 105 OK 89 100 - 89 - 3.9=86, 3.6/10730=8...(7) * H SER 105 + HB3 SER 105 OK 89 100 - 89 - 3.9=86, 3.6/10730=8...(7) H LEU 15 - HB2 SER 105 OK 32 79 - 40 - 3.0/11143=11...(9) H LEU 15 - HB3 SER 105 OK 32 79 - 40 - 3.0/11143=11...(9) H LYS 13 - HB2 SER 105 OK 14 98 - 14 - 4.6/8589=5, 2936/3.0=4 H LYS 13 - HB3 SER 105 OK 14 99 - 14 - 4.6/8589=5, 2936/3.0=4 H TRP 80 - HB2 SER 105 lone 7 94 - 8 - H TRP 80 - HB3 SER 105 lone 7 94 - 8 - H GLU 101 - HB2 SER 105 lone 3 99 - 3 - H GLU 101 - HB3 SER 105 lone 3 99 - 3 - H ALA 64 - HB2 SER 105 lone 3 96 - 3 - H ALA 64 - HB3 SER 105 lone 3 96 - 3 - Peak 2947 from cnoeabs.peaks (4.67, 3.81, 64.55 ppm; 3.37 A): 2 out of 10 assignments used, quality = 1.00: * HA SER 105 + HB3 SER 105 OK 100 100 - 100 - 3.0=100 HA SER 105 + HB2 SER 105 OK 100 100 - 100 - 3.0=100 HA LEU 12 - HB2 SER 105 OK 13 96 - 14 - 7298/3.9=4, 3.8/8078=2...(5) HA LEU 12 - HB3 SER 105 OK 13 96 - 14 - 7298/3.9=4, 3.8/8078=2...(5) HA ILE 90 - HB2 SER 105 lone 3 98 - 3 - HA ILE 90 - HB3 SER 105 lone 3 99 - 3 - HA HIS 7 - HB3 SER 105 lone 2 98 - 2 - HA HIS 7 - HB2 SER 105 lone 2 98 - 2 - HA ASN 108 - HB2 SER 105 lone 1 93 - 2 - HA ASN 108 - HB3 SER 105 lone 1 93 - 2 - Peak 2948 from cnoeabs.peaks (3.81, 3.81, 64.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 105 + HB3 SER 105 OK 100 100 - 100 HB2 SER 105 + HB2 SER 105 OK 100 100 - 100 Reference assignment not found: HB2 SER 105 - HB3 SER 105 Peak 2949 from cnoeabs.peaks (3.81, 3.81, 64.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 105 + HB3 SER 105 OK 100 100 - 100 HB2 SER 105 + HB2 SER 105 OK 100 100 - 100 Peak 2950 from cnoeabs.peaks (8.66, 3.81, 64.55 ppm; 4.00 A): 4 out of 6 assignments used, quality = 0.95: * H GLY 106 + HB3 SER 105 OK 71 100 - 71 - 4.5=68, 4.6/2946=6...(4) H GLY 106 + HB2 SER 105 OK 71 100 - 71 - 4.5=68, 4.6/2946=6...(4) H PHE 104 + HB3 SER 105 OK 23 61 - 37 - 3.0/10730=11, ~10731=10...(6) H PHE 104 + HB2 SER 105 OK 23 61 - 37 - 3.0/10730=11, ~10731=10...(6) H VAL 21 - HB2 SER 105 lone 4 95 - 4 - H VAL 21 - HB3 SER 105 lone 4 95 - 4 - Peak 2952 from cnoeabs.peaks (4.00, 4.00, 44.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 106 + HA2 GLY 106 OK 100 100 - 100 Peak 2956 from cnoeabs.peaks (4.00, 4.23, 44.81 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 106 + HA3 GLY 106 OK 100 100 - 100 - 1.8=100 HA ALA 64 - HA3 GLY 106 lone 5 96 - 5 - 11133/2.9=1, ~2000=1 HA ALA 93 - HA3 GLY 106 lone 3 100 - 3 - HA GLU 54 - HA3 GLY 106 lone 1 71 - 1 - Peak 2957 from cnoeabs.peaks (4.23, 4.23, 44.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 106 + HA3 GLY 106 OK 100 100 - 100 Peak 2960 from cnoeabs.peaks (4.48, 4.48, 57.97 ppm; diagonal): 3 out of 4 assignments used, quality = 1.00: * HA SER 107 + HA SER 107 OK 100 100 - 100 HA SER 4 + HA SER 4 OK 97 97 - 100 HA SER 9 + HA SER 9 OK 95 95 - 100 HA VAL 21 - HA VAL 21 OK 26 26 - 100 Peak 2961 from cnoeabs.peaks (3.89, 4.48, 57.97 ppm; 2.72 A): 2 out of 32 assignments used, quality = 0.91: * HB2 SER 107 + HA SER 107 OK 78 100 - 78 - 3.0=72, 1.8/2970=17...(4) HB3 SER 4 + HA SER 4 OK 60 82 - 73 - 3.0=73, ~2970=2 HA VAL 69 - HA SER 9 lone 4 76 - 5 - 2171/3.6=2 HA VAL 69 - HA SER 107 lone 2 81 - 2 - HD3 PRO 43 - HA SER 107 lone 2 79 - 2 - HA GLU 94 - HA VAL 21 lone 2 41 - 4 - ~10109=2 HA3 GLY 30 - HA SER 9 lone 1 78 - 2 - HB2 SER 107 - HA SER 9 lone 1 98 - 1 - HA ILE 61 - HA SER 107 lone 1 99 - 1 - HA GLN 81 - HA SER 107 lone 1 79 - 1 - HA GLU 94 - HA SER 107 lone 1 95 - 1 - HA VAL 69 - HA SER 4 lone 1 78 - 1 - HA ILE 61 - HA VAL 21 lone 1 46 - 2 - HB2 SER 107 - HA SER 4 lone 1 99 - 1 - HA ILE 61 - HA SER 9 lone 1 97 - 1 - HD3 PRO 43 - HA SER 4 lone 1 76 - 1 - HB2 SER 107 - HA VAL 21 lone 1 48 - 1 - HA GLN 81 - HA SER 4 lone 1 76 - 1 - HA ILE 61 - HA SER 4 lone 1 98 - 1 - HB3 SER 4 - HA SER 9 lone 0 81 - 1 - HA GLU 94 - HA SER 4 lone 0 92 - 0 - HA GLN 81 - HA VAL 21 lone 0 31 - 2 - HB3 SER 4 - HA SER 107 lone 0 85 - 0 - HD3 PRO 43 - HA SER 9 lone 0 74 - 1 - HA3 GLY 30 - HA VAL 21 lone 0 33 - 1 - HA GLN 81 - HA SER 9 lone 0 74 - 1 - HA3 GLY 30 - HA SER 107 lone 0 82 - 0 - HA GLU 94 - HA SER 9 lone 0 91 - 0 - HA VAL 69 - HA VAL 21 lone 0 32 - 1 - HD3 PRO 43 - HA VAL 21 lone 0 31 - 1 - HA3 GLY 30 - HA SER 4 lone 0 79 - 0 - HB3 SER 4 - HA VAL 21 lone 0 35 - 0 - Peak 2962 from cnoeabs.peaks (3.85, 4.48, 57.97 ppm; 2.68 A): 2 out of 44 assignments used, quality = 0.92: * HB3 SER 107 + HA SER 107 OK 76 100 - 76 - 3.0=69, 1.8/2965=17...(4) HB3 SER 4 + HA SER 4 OK 65 92 - 70 - 3.0=70 HA3 GLY 32 - HA SER 9 lone 6 93 - 7 - 927=2, 3.0/6412=1 HA VAL 69 - HA SER 9 lone 5 93 - 6 - 2171/3.6=3 HA3 GLY 32 - HA VAL 21 poor 4 43 - 10 - 927=3, 3.0/6412=1 HA VAL 69 - HA SER 107 lone 2 97 - 2 - HD3 PRO 43 - HA SER 107 lone 2 98 - 2 - HA3 GLY 32 - HA SER 107 lone 2 97 - 1 - HB3 SER 107 - HA SER 9 lone 1 98 - 1 - HA GLN 81 - HA SER 107 lone 1 98 - 1 - HA GLU 94 - HA VAL 21 lone 1 35 - 4 - ~10109=2 HA VAL 69 - HA SER 4 lone 1 95 - 1 - HA ALA 73 - HA VAL 21 lone 1 24 - 4 - 9903/3.2=1 HA GLU 94 - HA SER 107 lone 1 85 - 1 - HD3 PRO 43 - HA SER 4 lone 1 95 - 1 - HA GLN 81 - HA VAL 21 lone 1 44 - 2 - HB3 SER 107 - HA SER 4 lone 1 99 - 1 - HA GLN 81 - HA SER 4 lone 1 95 - 1 - HB3 SER 107 - HA VAL 21 lone 1 48 - 1 - HA ALA 73 - HA SER 9 lone 1 59 - 1 - HA VAL 69 - HA VAL 21 lone 1 43 - 1 - HD3 PRO 43 - HA SER 9 lone 1 94 - 1 - HD3 PRO 43 - HA VAL 21 lone 1 44 - 1 - HB3 SER 4 - HA SER 9 lone 1 91 - 1 - HA GLN 81 - HA SER 9 lone 1 94 - 1 - HB3 SER 4 - HA SER 107 lone 0 95 - 0 - HA GLU 94 - HA SER 4 lone 0 82 - 0 - HA ALA 73 - HA SER 107 lone 0 63 - 1 - HB2 SER 105 - HA VAL 21 lone 0 24 - 2 - HA3 GLY 32 - HA SER 4 lone 0 95 - 0 - HB3 SER 105 - HA VAL 21 lone 0 25 - 1 - HA GLU 94 - HA SER 9 lone 0 81 - 0 - HA ALA 73 - HA SER 4 lone 0 61 - 0 - HA LYS 98 - HA SER 107 lone 0 63 - 0 - HA LYS 98 - HA SER 9 lone 0 59 - 0 - HB3 SER 105 - HA SER 107 lone 0 65 - 0 - HB3 SER 105 - HA SER 9 lone 0 61 - 0 - HB2 SER 105 - HA SER 107 lone 0 63 - 0 - HB2 SER 105 - HA SER 9 lone 0 59 - 0 - HA LYS 98 - HA SER 4 lone 0 61 - 0 - HB3 SER 4 - HA VAL 21 lone 0 41 - 0 - HB3 SER 105 - HA SER 4 lone 0 63 - 0 - HB2 SER 105 - HA SER 4 lone 0 61 - 0 - HA LYS 98 - HA VAL 21 lone 0 24 - 0 - Peak 2965 from cnoeabs.peaks (4.48, 3.89, 63.96 ppm; 2.98 A): 2 out of 24 assignments used, quality = 0.98: * HA SER 107 + HB2 SER 107 OK 96 100 - 96 - 3.0=95, 2962/1.8=16...(4) HA SER 4 + HB3 SER 4 OK 46 48 - 96 - 3.0=96, ~2961=2, ~2962=2 HA SER 9 - HB2 SER 107 lone 2 98 - 2 - HA VAL 21 - HB2 SER 107 lone 1 68 - 2 - HA2 GLY 32 - HB2 SER 107 lone 1 77 - 1 - HA ASN 68 - HB2 SER 107 lone 1 81 - 1 - HA TRP 60 - HB2 SER 107 lone 1 79 - 1 - HA SER 4 - HB2 SER 107 lone 1 99 - 1 - HA LYS 88 - HB2 SER 107 lone 1 95 - 1 - HA PRO 100 - HB2 SER 107 lone 0 93 - 0 - HA GLN 19 - HB2 SER 107 lone 0 96 - 0 - HA GLN 89 - HB2 SER 107 lone 0 90 - 0 - HA ASN 68 - HB3 SER 4 lone 0 35 - 1 - HA SER 9 - HB3 SER 4 lone 0 47 - 1 - HA SER 107 - HB3 SER 4 lone 0 51 - 1 - HA ALA 45 - HB2 SER 107 lone 0 75 - 0 - HA LYS 88 - HB3 SER 4 lone 0 44 - 1 - HA TRP 60 - HB3 SER 4 lone 0 34 - 1 - HA PRO 100 - HB3 SER 4 lone 0 43 - 0 - HA GLN 19 - HB3 SER 4 lone 0 45 - 0 - HA GLN 89 - HB3 SER 4 lone 0 40 - 0 - HA2 GLY 32 - HB3 SER 4 lone 0 33 - 0 - HA VAL 21 - HB3 SER 4 lone 0 28 - 0 - HA ALA 45 - HB3 SER 4 lone 0 32 - 0 - Peak 2966 from cnoeabs.peaks (3.89, 3.89, 63.96 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 107 + HB2 SER 107 OK 100 100 - 100 HB3 SER 4 - HB3 SER 4 OK 37 37 - 100 Peak 2967 from cnoeabs.peaks (3.85, 3.89, 63.96 ppm; 2.40 A): 1 out of 21 assignments used, quality = 1.00: * HB3 SER 107 + HB2 SER 107 OK 100 100 - 100 - 1.8=100 HA VAL 69 - HB2 SER 107 lone 3 97 - 3 - HD3 PRO 43 - HB2 SER 107 lone 2 98 - 3 - HA GLU 94 - HB2 SER 107 lone 2 85 - 2 - HA GLN 81 - HB2 SER 107 lone 1 98 - 1 - HA3 GLY 32 - HB2 SER 107 lone 1 97 - 1 - HA VAL 69 - HB3 SER 4 lone 1 46 - 1 - HA ALA 73 - HB2 SER 107 lone 0 63 - 1 - HA GLN 81 - HB3 SER 4 lone 0 47 - 1 - HD3 PRO 43 - HB3 SER 4 lone 0 47 - 1 - HB3 SER 4 - HB2 SER 107 lone 0 95 - 0 - HA GLU 94 - HB3 SER 4 lone 0 37 - 1 - HB3 SER 107 - HB3 SER 4 lone 0 51 - 0 - HA LYS 98 - HB2 SER 107 lone 0 63 - 0 - HB3 SER 105 - HB2 SER 107 lone 0 65 - 0 - HB2 SER 105 - HB2 SER 107 lone 0 63 - 0 - HA3 GLY 32 - HB3 SER 4 lone 0 46 - 0 - HA ALA 73 - HB3 SER 4 lone 0 26 - 0 - HB3 SER 105 - HB3 SER 4 lone 0 27 - 0 - HB2 SER 105 - HB3 SER 4 lone 0 26 - 0 - HA LYS 98 - HB3 SER 4 lone 0 26 - 0 - Peak 2970 from cnoeabs.peaks (4.48, 3.85, 63.96 ppm; 2.97 A): 2 out of 24 assignments used, quality = 0.98: * HA SER 107 + HB3 SER 107 OK 95 100 - 95 - 3.0=94, 2961/1.8=18...(4) HA SER 4 + HB3 SER 4 OK 54 56 - 95 - 3.0=95, ~2961=2, ~2962=2 HA SER 9 - HB3 SER 107 lone 2 98 - 2 - HA ASN 68 - HB3 SER 107 lone 2 81 - 2 - HA2 GLY 32 - HB3 SER 107 lone 1 77 - 2 - HA VAL 21 - HB3 SER 107 lone 1 68 - 2 - HA SER 4 - HB3 SER 107 lone 1 99 - 1 - HA LYS 88 - HB3 SER 107 lone 1 95 - 1 - HA ASN 68 - HB3 SER 4 lone 1 41 - 1 - HA PRO 100 - HB3 SER 107 lone 0 93 - 0 - HA GLN 19 - HB3 SER 107 lone 0 96 - 0 - HA SER 9 - HB3 SER 4 lone 0 55 - 1 - HA TRP 60 - HB3 SER 107 lone 0 79 - 1 - HA GLN 89 - HB3 SER 107 lone 0 90 - 0 - HA SER 107 - HB3 SER 4 lone 0 59 - 1 - HA LYS 88 - HB3 SER 4 lone 0 52 - 1 - HA ALA 45 - HB3 SER 107 lone 0 75 - 0 - HA PRO 100 - HB3 SER 4 lone 0 50 - 0 - HA TRP 60 - HB3 SER 4 lone 0 40 - 1 - HA GLN 19 - HB3 SER 4 lone 0 53 - 0 - HA GLN 89 - HB3 SER 4 lone 0 47 - 0 - HA2 GLY 32 - HB3 SER 4 lone 0 39 - 1 - HA VAL 21 - HB3 SER 4 lone 0 33 - 1 - HA ALA 45 - HB3 SER 4 lone 0 37 - 0 - Peak 2971 from cnoeabs.peaks (3.89, 3.85, 63.96 ppm; 2.40 A): 1 out of 15 assignments used, quality = 1.00: * HB2 SER 107 + HB3 SER 107 OK 100 100 - 100 - 1.8=100 HA VAL 69 - HB3 SER 107 lone 3 81 - 3 - HD3 PRO 43 - HB3 SER 107 lone 2 79 - 3 - HA GLU 94 - HB3 SER 107 lone 2 95 - 2 - HA GLN 81 - HB3 SER 107 lone 1 79 - 2 - HA ILE 61 - HB3 SER 107 lone 1 99 - 1 - HA VAL 69 - HB3 SER 4 lone 1 41 - 1 - HA GLU 94 - HB3 SER 4 lone 0 52 - 1 - HD3 PRO 43 - HB3 SER 4 lone 0 40 - 1 - HA GLN 81 - HB3 SER 4 lone 0 40 - 1 - HB3 SER 4 - HB3 SER 107 lone 0 85 - 0 - HA3 GLY 30 - HB3 SER 107 lone 0 82 - 0 - HA ILE 61 - HB3 SER 4 lone 0 57 - 0 - HB2 SER 107 - HB3 SER 4 lone 0 59 - 0 - HA3 GLY 30 - HB3 SER 4 lone 0 42 - 0 - Peak 2972 from cnoeabs.peaks (3.85, 3.85, 63.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 107 + HB3 SER 107 OK 100 100 - 100 HB3 SER 4 + HB3 SER 4 OK 52 52 - 100 Peak 2975 from cnoeabs.peaks (4.69, 4.69, 53.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 108 + HA ASN 108 OK 100 100 - 100 Peak 2976 from cnoeabs.peaks (2.78, 4.69, 53.02 ppm; 2.99 A): 1 out of 8 assignments used, quality = 0.96: * HB2 ASN 108 + HA ASN 108 OK 96 100 - 96 - 3.0=96 HE3 LYS 84 - HA ASN 108 lone 6 92 - 6 - 2990/3.0=1, 5.0/10736=1 HE3 LYS 52 - HA ASN 108 lone 5 84 - 6 - 2990/3.0=1, 7338/4.5=1 HD2 ARG 66 - HA ASN 108 lone 3 95 - 3 - HB2 TRP 48 - HA ASN 108 lone 3 100 - 3 - HG2 GLN 81 - HA ASN 108 lone 2 100 - 2 - HB2 ASP 18 - HA ASN 108 lone 1 73 - 1 - HB3 ASP 18 - HA ASN 108 lone 1 68 - 1 - Peak 2977 from cnoeabs.peaks (2.83, 4.69, 53.02 ppm; 3.13 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ASN 108 + HA ASN 108 OK 100 100 - 100 - 3.0=100 HE3 LYS 52 - HA ASN 108 lone 5 85 - 6 - 2984/3.0=2, 7339/4.5=1 HE3 LYS 84 - HA ASN 108 lone 5 75 - 7 - 2984/3.0=1, 5.0/10736=1 HB2 ASN 78 - HA ASN 108 lone 5 96 - 5 - HB2 PHE 10 - HA ASN 108 lone 4 99 - 4 - HD2 ARG 66 - HA ASN 108 lone 2 70 - 3 - HE2 LYS 58 - HA ASN 108 lone 1 65 - 1 - Peak 2980 from cnoeabs.peaks (8.13, 4.69, 53.02 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 109 + HA ASN 108 OK 100 100 - 100 - 3.6=100 H VAL 6 - HA ASN 108 OK 14 96 - 14 - 3.0/8670=5, 4.0/10736=3...(5) H PHE 79 - HA ASN 108 lone 3 71 - 4 - H LYS 52 - HA ASN 108 lone 1 63 - 2 - H HIS 111 - HA ASN 108 lone 1 99 - 1 - H ASN 87 - HA ASN 108 lone 1 68 - 1 - HE3 TRP 42 - HA ASN 108 lone 0 63 - 1 - Peak 2982 from cnoeabs.peaks (4.69, 2.78, 38.41 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: * HA ASN 108 + HB2 ASN 108 OK 100 100 - 100 - 3.0=100 HA LEU 12 - HB2 ASN 108 lone 5 100 - 5 - 7343/4.2=2, 3.8/10734=1 HA HIS 7 - HB2 ASN 108 lone 4 100 - 4 - ~10820=1 HA TRP 16 - HB2 ASN 108 lone 3 91 - 3 - HA LEU 36 - HB2 ASN 108 lone 2 84 - 2 - HA ILE 90 - HB2 ASN 108 lone 1 99 - 1 - HA SER 105 - HB2 ASN 108 lone 1 93 - 1 - Peak 2983 from cnoeabs.peaks (2.78, 2.78, 38.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 108 + HB2 ASN 108 OK 100 100 - 100 Peak 2984 from cnoeabs.peaks (2.83, 2.78, 38.41 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ASN 108 + HB2 ASN 108 OK 100 100 - 100 - 1.8=100 HE3 LYS 52 - HB2 ASN 108 lone 6 85 - 7 - HE3 LYS 84 - HB2 ASN 108 lone 5 75 - 7 - 1.8/3291=1 HB2 ASN 78 - HB2 ASN 108 lone 3 96 - 3 - HB2 PHE 10 - HB2 ASN 108 lone 3 99 - 3 - HD2 ARG 66 - HB2 ASN 108 lone 2 70 - 3 - HE2 LYS 58 - HB2 ASN 108 lone 0 65 - 1 - Peak 2985 from cnoeabs.peaks (7.64, 2.78, 38.41 ppm; 4.33 A): 1 out of 8 assignments used, quality = 1.00: * HD21 ASN 108 + HB2 ASN 108 OK 100 100 - 100 - 3.5=100 H LYS 84 - HB2 ASN 108 OK 21 95 - 22 - 4.0/10734=5, 2.9/3214=4...(9) HE21 GLN 19 - HB2 ASN 108 OK 18 99 - 18 - 10305=4, 1.7/2986=4...(6) H GLU 54 - HB2 ASN 108 lone 6 100 - 6 - 9453/3.5=2, 6678/4.2=1 HD21 ASN 20 - HB2 ASN 108 lone 6 100 - 5 - 10305=1 HE22 GLN 96 - HB2 ASN 108 lone 2 100 - 2 - H GLU 94 - HB2 ASN 108 lone 2 100 - 2 - HE3 TRP 16 - HB2 ASN 108 lone 1 59 - 2 - Peak 2986 from cnoeabs.peaks (6.96, 2.78, 38.41 ppm; 4.75 A): 1 out of 10 assignments used, quality = 1.00: * HD22 ASN 108 + HB2 ASN 108 OK 100 100 - 100 - 3.5=100 HZ3 TRP 48 - HB2 ASN 108 OK 23 96 - 24 - 11072=3, 2.5/8655=2...(13) HE22 GLN 19 - HB2 ASN 108 OK 21 93 - 22 - 1.7/2985=5, ~2992=4...(6) H LEU 17 - HB2 ASN 108 poor 10 71 - 13 - 4.8/10734=2, 4.8/10734=2...(5) H ALA 57 - HB2 ASN 108 lone 8 88 - 9 - 3.6/9525=3, 9535/3.5=1 QE PHE 41 - HB2 ASN 108 lone 5 98 - 5 - HE21 GLN 72 - HB2 ASN 108 lone 4 100 - 4 - HD2 HIS 7 - HB2 ASN 108 lone 4 100 - 4 - 4.6/2982=1 HZ PHE 99 - HB2 ASN 108 lone 3 88 - 4 - H ILE 61 - HB2 ASN 108 lone 3 95 - 3 - Peak 2989 from cnoeabs.peaks (4.69, 2.83, 38.41 ppm; 3.47 A): 1 out of 7 assignments used, quality = 1.00: * HA ASN 108 + HB3 ASN 108 OK 100 100 - 100 - 3.0=100 HA LEU 12 - HB3 ASN 108 lone 5 100 - 5 - 7343/4.2=2, 3.8/10735=1 HA HIS 7 - HB3 ASN 108 lone 4 100 - 4 - HA TRP 16 - HB3 ASN 108 lone 3 91 - 3 - HA LEU 36 - HB3 ASN 108 lone 2 84 - 2 - HA ILE 90 - HB3 ASN 108 lone 1 99 - 1 - HA SER 105 - HB3 ASN 108 lone 1 93 - 1 - Peak 2990 from cnoeabs.peaks (2.78, 2.83, 38.41 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ASN 108 + HB3 ASN 108 OK 100 100 - 100 - 1.8=100 HE3 LYS 52 - HB3 ASN 108 lone 6 84 - 7 - HE3 LYS 84 - HB3 ASN 108 lone 6 92 - 6 - HD2 ARG 66 - HB3 ASN 108 lone 3 95 - 3 - HB2 TRP 48 - HB3 ASN 108 lone 2 100 - 2 - HG2 GLN 81 - HB3 ASN 108 lone 2 100 - 2 - HB2 ASP 18 - HB3 ASN 108 lone 1 73 - 1 - HB3 ASP 18 - HB3 ASN 108 lone 1 68 - 1 - Peak 2991 from cnoeabs.peaks (2.83, 2.83, 38.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 108 + HB3 ASN 108 OK 100 100 - 100 Peak 2992 from cnoeabs.peaks (7.64, 2.83, 38.41 ppm; 4.25 A): 1 out of 8 assignments used, quality = 1.00: * HD21 ASN 108 + HB3 ASN 108 OK 100 100 - 100 - 3.5=100 HE21 GLN 19 - HB3 ASN 108 OK 20 99 - 20 - 10305/1.8=4, 1.7/2993=4...(7) H LYS 84 - HB3 ASN 108 OK 18 95 - 19 - 4.0/10735=5, ~3214=3...(7) H GLU 54 - HB3 ASN 108 lone 7 100 - 7 - 9453/3.5=1, 6678/4.2=1 HD21 ASN 20 - HB3 ASN 108 lone 5 100 - 5 - 10305/1.8=1 HE22 GLN 96 - HB3 ASN 108 lone 2 100 - 2 - H GLU 94 - HB3 ASN 108 lone 2 100 - 2 - HE3 TRP 16 - HB3 ASN 108 lone 1 59 - 2 - Peak 2993 from cnoeabs.peaks (6.96, 2.83, 38.41 ppm; 5.09 A): 1 out of 10 assignments used, quality = 1.00: * HD22 ASN 108 + HB3 ASN 108 OK 100 100 - 100 - 3.5=100 HE22 GLN 19 - HB3 ASN 108 OK 26 93 - 28 - 1.7/2992=6, 10304/1.8=6...(7) HZ3 TRP 48 - HB3 ASN 108 OK 24 96 - 25 - 11072/1.8=4, 7334/3.5=2...(12) H LEU 17 - HB3 ASN 108 poor 10 71 - 14 - 4.8/10735=2, 4.8/10735=2...(5) H ALA 57 - HB3 ASN 108 lone 7 88 - 8 - 9535/3.5=1, 3.6/9525=1, ~9532=1 QE PHE 41 - HB3 ASN 108 lone 5 98 - 5 - HE21 GLN 72 - HB3 ASN 108 lone 5 100 - 5 - HD2 HIS 7 - HB3 ASN 108 lone 4 100 - 4 - 4.6/2989=1 HZ PHE 99 - HB3 ASN 108 lone 4 88 - 4 - H ILE 61 - HB3 ASN 108 lone 3 95 - 4 - Peak 2995 from cnoeabs.peaks (8.13, 4.26, 55.02 ppm; 3.93 A): 1 out of 14 assignments used, quality = 1.00: * H LEU 109 + HA LEU 109 OK 100 100 - 100 - 3.0=100 H HIS 111 - HA LEU 109 OK 20 99 - 21 - 4.6/3002=11, 3011/3.0=3...(5) H VAL 6 - HA LEU 109 OK 13 96 - 13 - 3011/3.0=2, 3003/3.0=2...(7) H ASN 87 - HA LEU 109 OK 11 68 - 16 - 3011/3.0=2, 3003/3.0=2...(7) H LYS 52 - HA LEU 109 poor 9 63 - 15 - 3003/3.0=2, 4.2/2997=2...(6) H LEU 109 - HA ALA 47 poor 7 67 - 10 - 7348=2 HE3 TRP 42 - HA ALA 47 poor 7 35 - 20 - 10718/2.9=9, ~9264=6, 9282/2.1=5 H PHE 79 - HA LEU 109 lone 6 71 - 8 - 3011/3.0=1, 3003/3.0=1 H LYS 52 - HA ALA 47 poor 5 35 - 14 - ~8308=3, 6653/3.6=3...(6) H VAL 6 - HA ALA 47 lone 2 60 - 4 - 9263/2.9=2 H PHE 79 - HA ALA 47 lone 2 40 - 5 - 9263/2.9=1, 9282/2.1=1 HE3 TRP 42 - HA LEU 109 lone 2 63 - 3 - H HIS 111 - HA ALA 47 lone 1 65 - 2 - H ASN 87 - HA ALA 47 lone 1 38 - 3 - Peak 2996 from cnoeabs.peaks (4.26, 4.26, 55.02 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HA LEU 109 + HA LEU 109 OK 100 100 - 100 HA ALA 47 - HA ALA 47 OK 42 42 - 100 Peak 2997 from cnoeabs.peaks (1.48, 4.26, 55.02 ppm; 2.84 A): 1 out of 20 assignments used, quality = 0.93: * HB2 LEU 109 + HA LEU 109 OK 93 100 - 93 - 3.0=84, 1.8/2998=11...(23) HB ILE 77 - HA LEU 109 OK 20 96 - 21 - 3013/3.0=3, 2430/3.6=2...(7) HB3 LEU 51 - HA LEU 109 OK 18 100 - 18 - 3013/3.0=2, 3037/4.0=2...(7) HB2 LEU 36 - HA LEU 109 OK 14 93 - 15 - 3013/3.0=2, 3029/4.0=1...(5) HB ILE 77 - HA ALA 47 OK 11 60 - 18 - ~8304=4, ~10904=2...(5) HG3 LYS 58 - HA LEU 109 OK 10 99 - 10 - 3013/3.0=2 QB ALA 45 - HA ALA 47 poor 10 64 - 16 - 8301/2.9=7, 8295=4...(4) HD2 LYS 13 - HA LEU 109 lone 7 100 - 7 - 3037/4.0=1, 3013/3.0=1 HD3 LYS 13 - HA LEU 109 lone 7 100 - 7 - 3037/4.0=1, 3013/3.0=1 HB2 LEU 109 - HA ALA 47 lone 4 67 - 7 - 3004=1 HG2 PRO 43 - HA LEU 109 lone 4 100 - 4 - HB3 LEU 51 - HA ALA 47 lone 3 65 - 5 - ~10904=1 QB ALA 45 - HA LEU 109 lone 3 99 - 3 - HG2 PRO 43 - HA ALA 47 lone 3 66 - 4 - ~8304=2 HB2 LEU 36 - HA ALA 47 lone 3 57 - 5 - QB ALA 57 - HA LEU 109 lone 1 65 - 2 - HG3 LYS 58 - HA ALA 47 lone 1 63 - 1 - HD2 LYS 13 - HA ALA 47 lone 1 67 - 1 - HD3 LYS 13 - HA ALA 47 lone 1 67 - 1 - QB ALA 57 - HA ALA 47 lone 0 36 - 1 - Peak 2998 from cnoeabs.peaks (1.55, 4.26, 55.02 ppm; 2.84 A): 2 out of 30 assignments used, quality = 0.98: * HB3 LEU 109 + HA LEU 109 OK 93 100 - 93 - 3.0=84, 1.8/2997=14...(23) HG LEU 109 + HA LEU 109 OK 68 92 - 74 - 3.7=46, 2.1/3028=15...(17) HG13 ILE 77 - HA LEU 109 OK 16 94 - 17 - 3.0/2997=2, 3006/3.0=2...(5) HG LEU 12 - HA LEU 109 OK 14 82 - 17 - 2.1/3001=2, 3020=2...(5) HG LEU 36 - HA LEU 109 OK 13 99 - 13 - 3.0/2997=1, 3006/3.0=1 HG13 ILE 77 - HA ALA 47 OK 11 58 - 19 - ~8304=6, ~10789=4...(5) QB ALA 73 - HA LEU 109 OK 10 77 - 13 - 2.9/3002=2, 8493/4.0=1...(4) HB3 LYS 58 - HA LEU 109 lone 8 100 - 8 - 3.0/2997=1 HB3 LYS 84 - HA LEU 109 lone 6 63 - 10 - 11180/4.0=2, 1.8/3001=1 HB3 LEU 109 - HA ALA 47 lone 5 67 - 7 - 3012=1 HB3 LEU 83 - HA LEU 109 lone 3 100 - 3 - HG LEU 36 - HA ALA 47 lone 3 63 - 5 - HG LEU 109 - HA ALA 47 lone 3 56 - 5 - 2.1/3028=1 HD3 LYS 88 - HA LEU 109 lone 2 70 - 3 - HD2 LYS 88 - HA LEU 109 lone 2 70 - 3 - HB3 LEU 83 - HA ALA 47 lone 2 67 - 3 - ~8305=1 HG3 ARG 44 - HA LEU 109 lone 2 96 - 2 - HG2 ARG 44 - HA LEU 109 lone 1 94 - 2 - QB ALA 73 - HA ALA 47 lone 2 44 - 3 - 2328/3.6=1 HG LEU 12 - HA ALA 47 lone 1 48 - 2 - HB2 ARG 66 - HA ALA 47 lone 1 39 - 3 - HB2 ARG 66 - HA LEU 109 lone 1 70 - 1 - QB ALA 62 - HA ALA 47 lone 1 55 - 2 - QB ALA 62 - HA LEU 109 lone 1 91 - 1 - HB3 LYS 58 - HA ALA 47 lone 1 67 - 1 - HB3 LYS 84 - HA ALA 47 lone 0 35 - 1 - HG3 ARG 44 - HA ALA 47 lone 0 60 - 1 - HG2 ARG 44 - HA ALA 47 lone 0 58 - 1 - HD2 LYS 88 - HA ALA 47 lone 0 39 - 1 - HD3 LYS 88 - HA ALA 47 lone 0 39 - 1 - Peak 2999 from cnoeabs.peaks (1.53, 4.26, 55.02 ppm; 2.84 A): 2 out of 26 assignments used, quality = 0.96: HB3 LEU 109 + HA LEU 109 OK 85 92 - 93 - 3.0=84, 1.8/2997=14...(23) * HG LEU 109 + HA LEU 109 OK 74 100 - 74 - 3.7=46, 2.1/3028=15...(17) HG LEU 12 - HA LEU 109 OK 18 100 - 18 - 2.1/3001=2, 3020=2...(7) QB ALA 73 - HA LEU 109 OK 15 99 - 15 - 2.9/3002=2, 8493/4.0=2...(5) HB3 LYS 84 - HA LEU 109 OK 11 95 - 11 - 11180/4.0=3, 1.8/3001=1...(4) HG13 ILE 77 - HA LEU 109 poor 10 61 - 16 - 3.0/2997=2, 3006/3.0=1...(4) HG LEU 36 - HA LEU 109 poor 9 75 - 12 - 3.0/2997=1, 2.1/3000=1 HB3 LYS 58 - HA LEU 109 lone 7 94 - 7 - 3.0/2997=1 HG13 ILE 77 - HA ALA 47 poor 6 34 - 18 - ~8304=6, ~10789=4...(5) HD2 LYS 88 - HA LEU 109 lone 4 97 - 4 - HD3 LYS 88 - HA LEU 109 lone 4 97 - 4 - HB3 LEU 109 - HA ALA 47 lone 4 56 - 7 - 3012=1 HG LEU 109 - HA ALA 47 lone 4 67 - 6 - 2.1/3028=1 HB3 LEU 83 - HA LEU 109 lone 3 90 - 3 - QB ALA 73 - HA ALA 47 lone 3 64 - 4 - 2328/3.6=1 HG LEU 36 - HA ALA 47 lone 2 43 - 5 - HG LEU 12 - HA ALA 47 lone 2 65 - 3 - HB3 LEU 83 - HA ALA 47 lone 2 54 - 3 - ~8305=1 HG3 ARG 44 - HA LEU 109 lone 1 65 - 1 - HG2 ARG 44 - HA LEU 109 lone 1 61 - 1 - HB3 LYS 84 - HA ALA 47 lone 1 59 - 1 - HD3 LYS 88 - HA ALA 47 lone 1 61 - 1 - HD2 LYS 88 - HA ALA 47 lone 1 61 - 1 - HB3 LYS 58 - HA ALA 47 lone 0 58 - 1 - HG3 ARG 44 - HA ALA 47 lone 0 36 - 1 - HG2 ARG 44 - HA ALA 47 lone 0 34 - 1 - Peak 3000 from cnoeabs.peaks (0.75, 4.26, 55.02 ppm; 2.70 A): 5 out of 22 assignments used, quality = 0.80: * QD2 LEU 109 + HA LEU 109 OK 63 100 - 63 - 4.0=31, 2.1/3036=9...(18) QG1 VAL 29 + HA LEU 109 OK 17 100 - 17 - 810=4, 11211/4.0=2...(6) QD1 ILE 11 + HA ALA 47 OK 15 63 - 23 - 8303/2.1=6, ~8306=5...(9) QD1 ILE 11 + HA LEU 109 OK 12 98 - 12 - 3008/3.0=2, 3016/3.0=2...(4) QG2 VAL 29 + HA LEU 109 OK 12 79 - 15 - 804=2, 2.1/810=2...(6) QD1 ILE 23 - HA LEU 109 lone 9 100 - 9 - 3008/3.0=1, 3016/3.0=1 QD1 ILE 23 - HA ALA 47 poor 8 67 - 13 - 8303/2.1=4, ~8305=3, 8744/3.6=2 QD2 LEU 36 - HA LEU 109 poor 8 65 - 12 - 3016/3.0=1, 3008/3.0=1...(4) QG2 ILE 28 - HA LEU 109 lone 6 81 - 8 - QG1 VAL 29 - HA ALA 47 lone 6 67 - 8 - 810=2, 8303/2.1=2 QG2 ILE 28 - HA ALA 47 lone 5 47 - 10 - 8303/2.1=2 QD2 LEU 109 - HA ALA 47 lone 4 67 - 6 - 3028=1, 8303/2.1=1 HB3 LEU 55 - HA ALA 47 lone 4 60 - 7 - 8303/2.1=2, ~9293=2 QG2 VAL 69 - HA LEU 109 lone 4 85 - 4 - QG2 VAL 29 - HA ALA 47 lone 3 45 - 7 - 804=1, 8303/2.1=1, 2.1/810=1 HG2 LYS 52 - HA ALA 47 lone 3 33 - 9 - ~8305=2, ~10904=1 HG2 LYS 52 - HA LEU 109 lone 3 59 - 4 - HB3 LEU 55 - HA LEU 109 lone 2 96 - 2 - QG2 ILE 90 - HA LEU 109 lone 2 82 - 2 - QD2 LEU 36 - HA ALA 47 lone 2 36 - 5 - 8303/2.1=1 QG2 VAL 69 - HA ALA 47 lone 1 50 - 3 - 8303/2.1=2 QG2 ILE 90 - HA ALA 47 lone 1 48 - 3 - Peak 3001 from cnoeabs.peaks (0.84, 4.26, 55.02 ppm; 3.28 A): 4 out of 32 assignments used, quality = 0.93: * QD1 LEU 109 + HA LEU 109 OK 84 100 - 84 - 4.0=56, 2.1/3028=19...(16) QD1 LEU 12 + HA LEU 109 OK 27 100 - 27 - 3017/3.0=3, 3009/3.0=3...(11) QD1 LEU 51 + HA LEU 109 OK 23 96 - 24 - 3009/3.0=3, 3017/3.0=3...(11) QG2 ILE 11 + HA LEU 109 OK 22 99 - 22 - 8061=3, 8736/3.6=2...(7) QG2 ILE 11 - HA ALA 47 OK 19 64 - 30 - ~8306=5, 166/2.1=5...(13) QG2 VAL 102 - HA LEU 109 OK 17 100 - 17 - 2890=3, 2.1/2884=2...(6) HB2 LYS 84 - HA LEU 109 OK 15 100 - 15 - 3017/3.0=2, 3009/3.0=2...(6) QG2 VAL 6 - HA LEU 109 lone 9 100 - 9 - 64/3.0=1, 4.0/2995=1 QG1 VAL 6 - HA LEU 109 lone 9 100 - 9 - 64/3.0=1, 4.0/2995=1 QG2 VAL 25 - HA ALA 47 poor 8 66 - 12 - ~8312=2, 8969/2.9=2...(6) QG2 VAL 25 - HA LEU 109 lone 8 100 - 8 - QG1 VAL 103 - HA LEU 109 lone 7 77 - 9 - 2.1/8587=2, 3.9/3002=2 QD1 LEU 51 - HA ALA 47 poor 7 60 - 12 - 8081/3.6=3, ~10904=2...(5) QG2 ILE 23 - HA LEU 109 poor 7 61 - 11 - 3.3/3000=1, 2.1/10771=1 QD2 LEU 17 - HA LEU 109 lone 6 100 - 6 - QD1 LEU 109 - HA ALA 47 lone 5 67 - 8 - 3036=1, 2.1/3028=1 QD1 LEU 17 - HA LEU 109 lone 5 100 - 5 - QG2 ILE 23 - HA ALA 47 poor 4 34 - 11 - ~8305=3, ~8303=2...(4) QD1 LEU 12 - HA ALA 47 lone 3 66 - 5 - QG2 VAL 102 - HA ALA 47 lone 3 67 - 4 - QD2 LEU 17 - HA ALA 47 lone 2 67 - 3 - HG LEU 15 - HA LEU 109 lone 2 100 - 2 - QD1 LEU 17 - HA ALA 47 lone 2 66 - 3 - HD2 LYS 98 - HA LEU 109 lone 2 84 - 2 - HG LEU 15 - HA ALA 47 lone 1 67 - 2 - QG1 VAL 103 - HA ALA 47 lone 1 44 - 3 - HB2 LYS 84 - HA ALA 47 lone 1 66 - 2 - QD1 ILE 67 - HA ALA 47 lone 1 31 - 3 - ~8305=1 HD2 LYS 98 - HA ALA 47 lone 1 49 - 2 - QD1 ILE 67 - HA LEU 109 lone 1 57 - 1 - QG1 VAL 6 - HA ALA 47 lone 1 67 - 1 - QG2 VAL 6 - HA ALA 47 lone 1 66 - 1 - Peak 3002 from cnoeabs.peaks (8.36, 4.26, 55.02 ppm; 3.30 A): 4 out of 12 assignments used, quality = 0.91: * H GLU 110 + HA LEU 109 OK 85 100 - 85 - 3.6=79, 4.2/2997=8...(9) H ILE 77 + HA LEU 109 OK 19 99 - 19 - 3018/3.0=3, 3010/3.0=3...(10) H ALA 73 + HA LEU 109 OK 18 85 - 21 - 7357=3, 3018/3.0=3...(8) H VAL 103 + HA LEU 109 OK 14 94 - 15 - 7283=3, 3010/3.0=2...(6) H ILE 77 - HA ALA 47 poor 8 64 - 13 - ~8309=4, 7095/2.1=3...(6) H ASP 53 - HA LEU 109 lone 6 79 - 7 - 6670/4.8=1 H GLN 89 - HA LEU 109 lone 4 73 - 5 - H GLU 110 - HA ALA 47 lone 3 67 - 4 - H ASP 53 - HA ALA 47 lone 3 45 - 6 - 6674/3.6=1, 9448/2.9=1 H VAL 103 - HA ALA 47 lone 2 58 - 3 - H ALA 73 - HA ALA 47 lone 2 50 - 3 - H GLN 89 - HA ALA 47 lone 1 42 - 2 - Peak 3003 from cnoeabs.peaks (8.13, 1.48, 42.04 ppm; 4.25 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 109 + HB2 LEU 109 OK 100 100 - 100 - 4.0=100 H HIS 111 - HB2 LEU 109 OK 20 99 - 20 - 4.6/7358=8, 3011/1.8=5...(5) H LYS 52 - HB2 LEU 109 OK 15 63 - 24 - 4.2/1453=4, 3.6/1442=3...(9) H VAL 6 - HB2 LEU 109 OK 14 96 - 14 - 3011/1.8=3, 3035/3.1=3...(5) H ASN 87 - HB2 LEU 109 OK 10 68 - 15 - 3011/1.8=2, 2.9/3004=2...(6) H PHE 79 - HB2 LEU 109 lone 7 71 - 10 - 3011/1.8=2, 7349=1...(4) HE3 TRP 42 - HB2 LEU 109 lone 2 63 - 3 - Peak 3004 from cnoeabs.peaks (4.26, 1.48, 42.04 ppm; 3.21 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 109 + HB2 LEU 109 OK 100 100 - 100 - 3.0=100 HA VAL 29 - HB2 LEU 109 OK 20 85 - 24 - 3012/1.8=4, 3028/3.1=3...(9) HA VAL 102 - HB2 LEU 109 OK 18 94 - 19 - 3012/1.8=3, 3028/3.1=2...(7) HA ALA 24 - HB2 LEU 109 OK 14 100 - 14 - 3012/1.8=3, 3036/3.1=2...(4) HA ILE 28 - HB2 LEU 109 OK 13 99 - 13 - 3012/1.8=2, 3028/3.1=2 HA ASN 87 - HB2 LEU 109 OK 10 92 - 11 - 3012/1.8=2, 3028/3.1=1...(4) HA ALA 47 - HB2 LEU 109 lone 6 73 - 9 - 3012/1.8=1, 2997=1 HB THR 74 - HB2 LEU 109 lone 5 71 - 7 - 3012/1.8=1 HA SER 38 - HB2 LEU 109 lone 3 92 - 3 - HA3 GLY 106 - HB2 LEU 109 lone 1 84 - 1 - Peak 3005 from cnoeabs.peaks (1.48, 1.48, 42.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 109 + HB2 LEU 109 OK 100 100 - 100 Peak 3006 from cnoeabs.peaks (1.55, 1.48, 42.04 ppm; 2.40 A): 2 out of 15 assignments used, quality = 1.00: * HB3 LEU 109 + HB2 LEU 109 OK 100 100 - 100 - 1.8=100 HG LEU 109 + HB2 LEU 109 OK 69 92 - 75 - 3.0=52, 2.1/3037=11...(20) HG13 ILE 77 - HB2 LEU 109 OK 16 94 - 17 - 2.1/2464=2, 3.1/2440=1...(5) HG LEU 36 - HB2 LEU 109 OK 14 99 - 14 - 2.1/3008=1, 3021=1...(4) HG LEU 12 - HB2 LEU 109 OK 13 82 - 16 - 3021=2, 2.1/3009=2, ~3017=1 QB ALA 73 - HB2 LEU 109 poor 9 77 - 11 - 8493/3.1=1, 2.9/3010=1 HB3 LYS 58 - HB2 LEU 109 lone 8 100 - 8 - HB3 LYS 84 - HB2 LEU 109 poor 7 63 - 11 - 1.8/3009=2, 11180/3.1=2, ~3017=1 HB3 LEU 83 - HB2 LEU 109 lone 3 100 - 3 - HG3 ARG 44 - HB2 LEU 109 lone 2 96 - 2 - HG2 ARG 44 - HB2 LEU 109 lone 2 94 - 2 - HD3 LYS 88 - HB2 LEU 109 lone 2 70 - 2 - HD2 LYS 88 - HB2 LEU 109 lone 2 70 - 2 - HB2 ARG 66 - HB2 LEU 109 lone 1 70 - 1 - QB ALA 62 - HB2 LEU 109 lone 1 91 - 1 - Peak 3007 from cnoeabs.peaks (1.53, 1.48, 42.04 ppm; 2.40 A): 2 out of 13 assignments used, quality = 0.98: HB3 LEU 109 + HB2 LEU 109 OK 92 92 - 100 - 1.8=100 * HG LEU 109 + HB2 LEU 109 OK 75 100 - 75 - 3.0=52, 2.1/3037=11...(20) HG LEU 12 - HB2 LEU 109 OK 16 100 - 16 - 3021=3, 2.1/3009=2...(6) QB ALA 73 - HB2 LEU 109 OK 12 99 - 12 - 8493/3.1=2, 8492/3.1=1 HB3 LYS 84 - HB2 LEU 109 OK 11 95 - 12 - 11180/3.1=2, 1.8/3009=2...(4) HG LEU 36 - HB2 LEU 109 OK 10 75 - 14 - 3021=1, 2.1/3008=1...(4) HG13 ILE 77 - HB2 LEU 109 poor 10 61 - 16 - 2.1/2464=2, 3.1/2440=1...(4) HB3 LYS 58 - HB2 LEU 109 lone 8 94 - 8 - HB3 LEU 83 - HB2 LEU 109 lone 3 90 - 3 - HD3 LYS 88 - HB2 LEU 109 lone 3 97 - 3 - HD2 LYS 88 - HB2 LEU 109 lone 3 97 - 3 - HG3 ARG 44 - HB2 LEU 109 lone 1 65 - 2 - HG2 ARG 44 - HB2 LEU 109 lone 1 61 - 2 - Peak 3008 from cnoeabs.peaks (0.75, 1.48, 42.04 ppm; 3.19 A): 1 out of 11 assignments used, quality = 1.00: * QD2 LEU 109 + HB2 LEU 109 OK 100 100 - 100 - 3.1=100 QG1 VAL 29 - HB2 LEU 109 OK 25 100 - 25 - 11211/3.1=5, 3016/1.8=4...(8) QD1 ILE 11 - HB2 LEU 109 OK 23 98 - 23 - 3016/1.8=3, 11153=3...(7) QD1 ILE 23 - HB2 LEU 109 OK 19 100 - 19 - 3016/1.8=3, 11153=2...(5) QG2 VAL 29 - HB2 LEU 109 OK 18 79 - 23 - 11210/3.1=3, 3016/1.8=3...(10) QD2 LEU 36 - HB2 LEU 109 OK 18 65 - 27 - 3016/1.8=3, 2.1/3006=2...(11) QG2 ILE 28 - HB2 LEU 109 poor 9 81 - 11 - 3.2/3004=2, 3016/1.8=1 QG2 VAL 69 - HB2 LEU 109 lone 8 85 - 9 - 8449/3.0=1, 3016/1.8=1 HB3 LEU 55 - HB2 LEU 109 lone 5 96 - 5 - HG2 LYS 52 - HB2 LEU 109 lone 4 59 - 6 - 4.9/6640=1 QG2 ILE 90 - HB2 LEU 109 lone 3 82 - 4 - Peak 3009 from cnoeabs.peaks (0.84, 1.48, 42.04 ppm; 2.94 A): 1 out of 16 assignments used, quality = 0.94: * QD1 LEU 109 + HB2 LEU 109 OK 94 100 - 94 - 3.1=83, 2.1/3029=14...(23) QD1 LEU 51 - HB2 LEU 109 OK 28 96 - 29 - 2.1/1477=4, 1485=3...(10) QD1 LEU 12 - HB2 LEU 109 OK 27 100 - 27 - 3017/1.8=4, 1485=3...(8) HB2 LYS 84 - HB2 LEU 109 OK 21 100 - 21 - 3017/1.8=3, ~11180=2...(5) QG2 ILE 11 - HB2 LEU 109 OK 19 99 - 19 - 3017/1.8=3, 2.9/3008=2...(6) QG2 VAL 102 - HB2 LEU 109 OK 15 100 - 15 - 3017/1.8=2, 3.2/3004=2...(4) QG2 VAL 25 - HB2 LEU 109 lone 7 100 - 7 - 3017/1.8=1 QG2 ILE 23 - HB2 LEU 109 poor 7 61 - 12 - 3.3/3008=2, 3017/1.8=1 QG1 VAL 6 - HB2 LEU 109 lone 7 100 - 7 - QG2 VAL 6 - HB2 LEU 109 lone 7 100 - 7 - QG1 VAL 103 - HB2 LEU 109 lone 6 77 - 7 - 3.9/3010=1, 2.1/10713=1 QD2 LEU 17 - HB2 LEU 109 lone 5 100 - 5 - QD1 LEU 17 - HB2 LEU 109 lone 4 100 - 4 - HD2 LYS 98 - HB2 LEU 109 lone 2 84 - 3 - HG LEU 15 - HB2 LEU 109 lone 2 100 - 2 - QD1 ILE 67 - HB2 LEU 109 lone 1 57 - 2 - Peak 3010 from cnoeabs.peaks (8.36, 1.48, 42.04 ppm; 4.59 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 110 + HB2 LEU 109 OK 100 100 - 100 - 4.2=100 H ILE 77 - HB2 LEU 109 OK 43 99 - 44 - 3018/1.8=8, 7095=6...(14) H ALA 73 - HB2 LEU 109 OK 38 85 - 45 - 3018/1.8=7, 3042/3.1=6...(18) H VAL 103 - HB2 LEU 109 OK 23 94 - 24 - 3002/3.0=4, 3.5/3004=4...(9) H ASP 53 - HB2 LEU 109 OK 11 79 - 14 - 4.7/6640=2, 3042/3.1=2...(5) H GLN 89 - HB2 LEU 109 lone 5 73 - 7 - 3018/1.8=1, 3002/3.0=1 Peak 3011 from cnoeabs.peaks (8.13, 1.55, 42.04 ppm; 4.21 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 109 + HB3 LEU 109 OK 100 100 - 100 - 4.0=100 H HIS 111 - HB3 LEU 109 OK 19 99 - 19 - 7368/4.2=7, 3003/1.8=4...(5) H VAL 6 - HB3 LEU 109 OK 13 96 - 14 - 3003/1.8=3, 3035/3.1=2...(5) H LYS 52 - HB3 LEU 109 OK 11 63 - 17 - 3003/1.8=3, 4.2/3013=3...(6) H ASN 87 - HB3 LEU 109 OK 10 68 - 15 - 3003/1.8=2, 2.9/3012=2...(6) H PHE 79 - HB3 LEU 109 lone 7 71 - 9 - 3003/1.8=2, 3035/3.1=1 HE3 TRP 42 - HB3 LEU 109 lone 2 63 - 3 - Peak 3012 from cnoeabs.peaks (4.26, 1.55, 42.04 ppm; 3.26 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 109 + HB3 LEU 109 OK 100 100 - 100 - 3.0=100 HA VAL 29 - HB3 LEU 109 OK 21 85 - 24 - 3004/1.8=4, 3028/3.1=3...(10) HA VAL 102 - HB3 LEU 109 OK 19 94 - 20 - 3004/1.8=3, 3028/3.1=3...(7) HA ALA 24 - HB3 LEU 109 OK 15 100 - 15 - 3004/1.8=3, 3036/3.1=2...(4) HA ILE 28 - HB3 LEU 109 OK 14 99 - 14 - 3004/1.8=2, 3028/3.1=2 HA ASN 87 - HB3 LEU 109 OK 11 92 - 12 - 3004/1.8=2, 3028/3.1=1...(4) HA ALA 47 - HB3 LEU 109 lone 7 73 - 9 - 3004/1.8=1 HB THR 74 - HB3 LEU 109 lone 6 71 - 8 - HA SER 38 - HB3 LEU 109 lone 3 92 - 3 - HA3 GLY 106 - HB3 LEU 109 lone 1 84 - 1 - Peak 3013 from cnoeabs.peaks (1.48, 1.55, 42.04 ppm; 2.40 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 109 + HB3 LEU 109 OK 100 100 - 100 - 1.8=100 HB ILE 77 - HB3 LEU 109 OK 18 96 - 20 - 3037/3.1=1, 2997/3.0=1...(11) HB3 LEU 51 - HB3 LEU 109 OK 17 100 - 17 - 3037/3.1=2, 3029/3.1=2...(5) HB2 LEU 36 - HB3 LEU 109 OK 15 93 - 17 - 1029=1, 3037/3.1=1...(6) HG3 LYS 58 - HB3 LEU 109 OK 11 99 - 11 - HD2 LYS 13 - HB3 LEU 109 lone 8 100 - 7 - 3037/3.1=1 HD3 LYS 13 - HB3 LEU 109 lone 8 100 - 7 - 3037/3.1=1 HG2 PRO 43 - HB3 LEU 109 lone 3 100 - 3 - QB ALA 45 - HB3 LEU 109 lone 2 99 - 2 - QB ALA 57 - HB3 LEU 109 lone 2 65 - 3 - Peak 3014 from cnoeabs.peaks (1.55, 1.55, 42.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 109 + HB3 LEU 109 OK 100 100 - 100 Peak 3015 from cnoeabs.peaks (1.53, 1.55, 42.04 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: HB3 LEU 109 + HB3 LEU 109 OK 92 92 - 100 Reference assignment not found: HG LEU 109 - HB3 LEU 109 Peak 3016 from cnoeabs.peaks (0.75, 1.55, 42.04 ppm; 3.25 A): 1 out of 11 assignments used, quality = 1.00: * QD2 LEU 109 + HB3 LEU 109 OK 100 100 - 100 - 3.1=100 QG1 VAL 29 - HB3 LEU 109 OK 26 100 - 27 - 11211/3.1=5, 3008/1.8=4...(8) QD1 ILE 11 - HB3 LEU 109 OK 23 98 - 23 - 3008/1.8=4, 2.9/3017=2...(7) QD2 LEU 36 - HB3 LEU 109 OK 20 65 - 30 - 3008/1.8=3, 3.1/3013=3...(11) QD1 ILE 23 - HB3 LEU 109 OK 19 100 - 19 - 3008/1.8=3, 3040/3.1=2...(6) QG2 VAL 29 - HB3 LEU 109 OK 19 79 - 24 - 11210/3.1=3, 3008/1.8=3...(10) QG2 ILE 28 - HB3 LEU 109 poor 9 81 - 11 - 3.2/3012=2, 3008/1.8=1 QG2 VAL 69 - HB3 LEU 109 lone 7 85 - 9 - 8449/3.0=1, 3008/1.8=1, 8449=1 HB3 LEU 55 - HB3 LEU 109 lone 5 96 - 5 - HG2 LYS 52 - HB3 LEU 109 lone 3 59 - 6 - QG2 ILE 90 - HB3 LEU 109 lone 3 82 - 4 - Peak 3017 from cnoeabs.peaks (0.84, 1.55, 42.04 ppm; 2.94 A): 2 out of 16 assignments used, quality = 0.96: * QD1 LEU 109 + HB3 LEU 109 OK 94 100 - 94 - 3.1=83, 3037/1.8=17...(22) QD1 LEU 12 + HB3 LEU 109 OK 30 100 - 30 - 3009/1.8=4, 3033/3.1=2...(9) QD1 LEU 51 - HB3 LEU 109 OK 24 96 - 25 - 3009/1.8=4, 3.1/3013=2...(10) HB2 LYS 84 - HB3 LEU 109 OK 22 100 - 23 - 3009/1.8=3, ~11180=2...(4) QG2 ILE 11 - HB3 LEU 109 OK 20 99 - 20 - 3009/1.8=3, 2.9/3016=2...(6) QG2 VAL 102 - HB3 LEU 109 OK 15 100 - 15 - 3009/1.8=2, 3.2/3012=2...(4) QG2 ILE 23 - HB3 LEU 109 poor 9 61 - 14 - 3.3/3016=2, 2.1/8929=1 QG2 VAL 25 - HB3 LEU 109 lone 8 100 - 8 - QG2 VAL 6 - HB3 LEU 109 lone 6 100 - 6 - QG1 VAL 6 - HB3 LEU 109 lone 6 100 - 6 - QD2 LEU 17 - HB3 LEU 109 lone 5 100 - 5 - QG1 VAL 103 - HB3 LEU 109 lone 5 77 - 6 - QD1 LEU 17 - HB3 LEU 109 lone 5 100 - 5 - HG LEU 15 - HB3 LEU 109 lone 2 100 - 2 - HD2 LYS 98 - HB3 LEU 109 lone 2 84 - 2 - QD1 ILE 67 - HB3 LEU 109 lone 1 57 - 1 - Peak 3018 from cnoeabs.peaks (8.36, 1.55, 42.04 ppm; 4.53 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 110 + HB3 LEU 109 OK 100 100 - 100 - 4.2=100 H ILE 77 + HB3 LEU 109 OK 46 99 - 47 - 3010/1.8=8, 7098=7...(16) H ALA 73 - HB3 LEU 109 OK 39 85 - 46 - 3010/1.8=7, 3042/3.1=6...(21) H VAL 103 - HB3 LEU 109 OK 21 94 - 22 - 3010/1.8=4, 3002/3.0=4...(7) H ASP 53 - HB3 LEU 109 OK 10 79 - 13 - 3042/3.1=2, 3010/1.8=2...(5) H GLN 89 - HB3 LEU 109 lone 7 73 - 9 - 3002/3.0=1 Peak 3019 from cnoeabs.peaks (8.13, 1.53, 26.70 ppm; 4.02 A): 4 out of 21 assignments used, quality = 0.89: * H LEU 109 + HG LEU 109 OK 81 100 - 81 - 5.0=51, 7349/3.0=14...(13) H LEU 109 + HG LEU 12 OK 24 100 - 25 - 7351=4, 7343/3.7=3...(11) H HIS 111 + HG LEU 109 OK 15 99 - 15 - 3011/3.0=3, 3003/3.0=3...(5) H VAL 6 + HG LEU 109 OK 11 96 - 11 - 3035/2.1=3, 3011/3.0=2...(4) H LYS 52 - HG LEU 109 poor 10 63 - 15 - 3035/2.1=3, 3003/3.0=2...(5) H ASN 87 - HG LEU 109 poor 9 68 - 14 - 3035/2.1=2, 3011/3.0=2...(5) H LEU 109 - HG LEU 36 poor 9 59 - 15 - 7349/3.0=2, 7350=2...(7) H LYS 52 - HG LEU 12 poor 8 62 - 13 - 4.0/8070=2, 6643/2.1=1 H ASN 87 - HG LEU 12 lone 6 66 - 9 - 4.6/10669=1, 4.6/7561=1 H PHE 79 - HG LEU 109 lone 5 71 - 7 - 3011/3.0=1, 3003/3.0=1 H PHE 79 - HG LEU 12 lone 5 70 - 7 - 4.6/224=1 H VAL 6 - HG LEU 12 lone 4 95 - 4 - H LYS 52 - HG LEU 36 poor 4 30 - 12 - 6650/2.1=2, 6647/2.1=2...(7) H HIS 111 - HG LEU 12 lone 3 99 - 3 - H PHE 79 - HG LEU 36 lone 3 35 - 9 - 8671/3.7=1, 6029/2.1=1 HE3 TRP 42 - HG LEU 109 lone 1 63 - 2 - H VAL 6 - HG LEU 36 lone 1 53 - 3 - HE3 TRP 42 - HG LEU 12 lone 1 62 - 1 - H HIS 111 - HG LEU 36 lone 1 57 - 1 - HE3 TRP 42 - HG LEU 36 lone 1 30 - 2 - H ASN 87 - HG LEU 36 lone 0 33 - 1 - Peak 3020 from cnoeabs.peaks (4.26, 1.53, 26.70 ppm; 3.44 A): 2 out of 30 assignments used, quality = 0.97: * HA LEU 109 + HG LEU 109 OK 95 100 - 95 - 3.7=82, 3028/2.1=20...(18) HA VAL 102 + HG LEU 12 OK 48 93 - 52 - ~8526=9, ~10212=7...(22) HA ALA 24 - HG LEU 12 OK 32 99 - 32 - ~8073=4, 8148/2.1=4...(14) HA LEU 109 - HG LEU 12 OK 27 100 - 27 - 2999=3, 3001/2.1=3...(12) HA VAL 29 - HG LEU 109 OK 22 85 - 26 - 3028/2.1=4, 3036/2.1=4...(8) HA VAL 102 - HG LEU 109 OK 19 94 - 20 - 3028/2.1=4, 3036/2.1=3...(5) HA ALA 24 - HG LEU 109 OK 17 100 - 17 - 3036/2.1=3, 3028/2.1=3...(7) HA ILE 28 - HG LEU 109 OK 14 99 - 14 - 3028/2.1=3, 3036/2.1=2...(4) HA LEU 109 - HG LEU 36 OK 12 59 - 20 - 2998=2, 2997/3.0=2...(8) HA ASN 87 - HG LEU 109 OK 11 92 - 11 - 3028/2.1=2, 3036/2.1=2...(5) HA ILE 28 - HG LEU 12 lone 9 99 - 10 - 8067/5.3=2 HB THR 74 - HG LEU 12 poor 8 70 - 12 - 4.0/7045=2, ~8074=2...(4) HA VAL 29 - HG LEU 12 lone 7 84 - 8 - 8067/5.3=1 HA ILE 28 - HG LEU 36 poor 6 57 - 11 - 746/2.1=1, ~10872=1...(4) HB THR 74 - HG LEU 109 lone 6 71 - 9 - 4.0/7045=1 HA ALA 47 - HG LEU 109 lone 6 73 - 8 - 3028/2.1=1, ~8303=1, 3036/2.1=1 HA ALA 24 - HG LEU 36 lone 5 58 - 9 - ~10313=1, 10314/3.0=1...(4) HA ASN 87 - HG LEU 12 lone 5 91 - 6 - 3.6/7561=1 HA ALA 47 - HG LEU 12 lone 3 72 - 4 - HA SER 38 - HG LEU 109 lone 3 92 - 3 - HA ALA 47 - HG LEU 36 lone 3 36 - 7 - HB THR 74 - HG LEU 36 lone 2 35 - 5 - HA VAL 102 - HG LEU 36 lone 2 51 - 3 - HA SER 38 - HG LEU 12 lone 1 91 - 1 - HA3 GLY 106 - HG LEU 109 lone 1 84 - 1 - HA VAL 29 - HG LEU 36 lone 1 44 - 3 - HA3 GLY 106 - HG LEU 12 lone 1 82 - 1 - HA SER 38 - HG LEU 36 lone 1 49 - 2 - HA ASN 87 - HG LEU 36 lone 0 49 - 1 - HA3 GLY 106 - HG LEU 36 lone 0 43 - 0 - Peak 3021 from cnoeabs.peaks (1.48, 1.53, 26.70 ppm; 2.40 A): 8 out of 30 assignments used, quality = 0.94: * HB2 LEU 109 + HG LEU 109 OK 75 100 - 75 - 3.0=52, 3037/2.1=11...(22) HB2 LEU 36 + HG LEU 36 OK 31 50 - 62 - 3.0=52, 1059/2.1=5...(9) HG3 LYS 58 + HG LEU 36 OK 18 56 - 33 - 1059/2.1=3, ~10873=3...(18) HB3 LEU 51 + HG LEU 109 OK 17 100 - 17 - 3037/2.1=3, 3029/2.1=3...(4) HB2 LEU 109 + HG LEU 12 OK 17 100 - 17 - 3007=3, 3009/2.1=2...(6) HB ILE 77 + HG LEU 109 OK 16 96 - 17 - 3037/2.1=2, 3029/2.1=2...(6) HB2 LEU 36 + HG LEU 12 OK 14 92 - 15 - ~8777=2, 1026/3.7=1, 9140/5.3=1 HB2 LEU 36 + HG LEU 109 OK 14 93 - 15 - 3037/2.1=2, 3029/2.1=2 HG3 LYS 58 - HG LEU 109 lone 10 99 - 10 - 3037/2.1=1, 3029/2.1=1 HD2 LYS 13 - HG LEU 36 poor 9 59 - 16 - 1059/2.1=2, 1051/2.1=1 HD3 LYS 13 - HG LEU 36 poor 9 59 - 16 - 1059/2.1=2, 1051/2.1=1 HD2 LYS 13 - HG LEU 109 lone 9 100 - 9 - 3037/2.1=2, 3029/2.1=1 HD3 LYS 13 - HG LEU 109 lone 9 100 - 9 - 3037/2.1=2, 3029/2.1=1 HD3 LYS 13 - HG LEU 12 lone 9 100 - 9 - 5.8/6114=1, 8798/3.0=1 HD2 LYS 13 - HG LEU 12 lone 9 100 - 9 - 5.8/6114=1, 8798/3.0=1 HB2 LEU 109 - HG LEU 36 poor 9 59 - 15 - 3006=3, 3008/2.1=1, 1059/2.1=1 HB3 LEU 51 - HG LEU 12 lone 8 99 - 8 - HB ILE 77 - HG LEU 36 lone 5 52 - 10 - HB3 LEU 51 - HG LEU 36 lone 5 58 - 8 - HG2 PRO 43 - HG LEU 109 lone 3 100 - 3 - HB ILE 77 - HG LEU 12 lone 3 94 - 3 - QB ALA 45 - HG LEU 109 lone 2 99 - 2 - HG2 PRO 43 - HG LEU 36 lone 2 59 - 3 - HG3 LYS 58 - HG LEU 12 lone 2 98 - 2 - QB ALA 57 - HG LEU 36 lone 2 32 - 6 - 3.7/6748=1 QB ALA 57 - HG LEU 109 lone 2 65 - 3 - QB ALA 45 - HG LEU 36 lone 1 57 - 2 - QB ALA 57 - HG LEU 12 lone 1 64 - 1 - QB ALA 45 - HG LEU 12 lone 1 98 - 1 - HG2 PRO 43 - HG LEU 12 lone 1 99 - 1 - Peak 3022 from cnoeabs.peaks (1.55, 1.53, 26.70 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG LEU 109 + HG LEU 109 OK 92 92 - 100 HG LEU 12 + HG LEU 12 OK 81 81 - 100 HG LEU 36 + HG LEU 36 OK 56 56 - 100 Reference assignment not found: HB3 LEU 109 - HG LEU 109 Peak 3023 from cnoeabs.peaks (1.53, 1.53, 26.70 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HG LEU 109 + HG LEU 109 OK 100 100 - 100 HG LEU 12 + HG LEU 12 OK 99 99 - 100 HG LEU 36 - HG LEU 36 OK 37 37 - 100 Peak 3024 from cnoeabs.peaks (0.75, 1.53, 26.70 ppm; 2.79 A): 1 out of 33 assignments used, quality = 1.00: * QD2 LEU 109 + HG LEU 109 OK 100 100 - 100 - 2.1=100 QD2 LEU 36 - HG LEU 36 OK 32 32 - 100 - 2.1=100 QD1 ILE 11 - HG LEU 12 OK 26 97 - 27 - 8057=5, 8546/2.1=3...(10) QD1 ILE 23 - HG LEU 12 OK 25 100 - 25 - 8057=4, 8546/2.1=3...(8) QD2 LEU 109 - HG LEU 12 OK 24 100 - 24 - 3031=4, 3033/2.1=3...(7) QG2 VAL 69 - HG LEU 12 OK 23 84 - 28 - 8449=5, ~9814=4...(8) QG1 VAL 29 - HG LEU 109 OK 20 100 - 20 - 11211/2.1=6, 3008/3.0=2...(5) HB3 LEU 55 - HG LEU 36 OK 17 53 - 33 - ~8248=2, ~8250=2...(16) QD1 ILE 23 - HG LEU 109 OK 16 100 - 16 - 8057=2, 3040/2.1=2...(4) QG2 ILE 90 - HG LEU 12 OK 16 81 - 20 - 3.2/223=2, ~8075=1...(6) QD1 ILE 11 - HG LEU 109 OK 16 98 - 16 - 8057=3, 3040/2.1=2...(5) QG2 VAL 29 - HG LEU 109 OK 14 79 - 18 - 11210/2.1=4, ~11211=2...(6) QD2 LEU 36 - HG LEU 12 OK 12 64 - 19 - ~8777=2, 1050/3.7=2, 3.1/3021=1 QD1 ILE 23 - HG LEU 36 OK 12 59 - 20 - 645/3.0=2, 646/2.1=2...(5) QD2 LEU 36 - HG LEU 109 OK 12 65 - 18 - 3040/2.1=2, 3016/3.0=2...(4) QD2 LEU 109 - HG LEU 36 poor 10 59 - 17 - 3030=3, 3029/3.0=2...(4) HG2 LYS 52 - HG LEU 12 poor 8 58 - 14 - ~8074=1, 2.9/8070=1 HB3 LEU 55 - HG LEU 12 lone 8 95 - 8 - QG1 VAL 29 - HG LEU 12 lone 6 100 - 6 - 11211/2.1=2 QG2 VAL 69 - HG LEU 109 lone 6 85 - 7 - 8449=1 QG2 ILE 28 - HG LEU 109 lone 6 81 - 7 - QG2 ILE 90 - HG LEU 36 poor 6 42 - 15 - ~8253=1, ~9169=1 QD1 ILE 11 - HG LEU 36 poor 6 55 - 11 - 646/2.1=1 QG2 ILE 28 - HG LEU 12 lone 5 79 - 6 - QG2 VAL 29 - HG LEU 12 lone 5 77 - 6 - 11210/2.1=1, 10344/5.3=1 QG2 VAL 69 - HG LEU 36 poor 5 44 - 11 - 10473/2.1=2 QG2 ILE 28 - HG LEU 36 poor 4 41 - 11 - ~10872=1 HG2 LYS 52 - HG LEU 36 poor 4 28 - 14 - 1535/2.1=2, ~1546=1...(4) HB3 LEU 55 - HG LEU 109 lone 4 96 - 4 - QG2 ILE 90 - HG LEU 109 lone 3 82 - 3 - HG2 LYS 52 - HG LEU 109 lone 2 59 - 4 - QG1 VAL 29 - HG LEU 36 lone 1 59 - 2 - QG2 VAL 29 - HG LEU 36 lone 1 40 - 1 - Peak 3025 from cnoeabs.peaks (0.84, 1.53, 26.70 ppm; 2.65 A): 2 out of 48 assignments used, quality = 1.00: * QD1 LEU 109 + HG LEU 109 OK 100 100 - 100 - 2.1=100 QD1 LEU 12 + HG LEU 12 OK 99 99 - 100 - 2.1=100 QG2 VAL 102 - HG LEU 12 OK 42 100 - 42 - 10212/2.1=12, ~8526=7...(14) QG2 ILE 11 - HG LEU 12 OK 30 98 - 30 - 8055/3.0=5, 168/5.3=3...(12) QD2 LEU 17 - HG LEU 12 OK 27 100 - 27 - 10212/2.1=7, 10213/3.0=3...(8) QD1 LEU 12 - HG LEU 109 OK 25 100 - 25 - 2.1/223=3, 3033/2.1=3...(8) QD1 LEU 17 - HG LEU 12 OK 25 99 - 25 - ~10212=3, 476/3.0=2...(8) QG2 VAL 25 - HG LEU 12 OK 24 99 - 24 - 231/2.1=4, 2.1/8944=3...(9) HB2 LYS 84 - HG LEU 12 OK 22 99 - 23 - 238/2.1=2, 3.0/3208=1...(7) QD1 LEU 109 - HG LEU 12 OK 22 100 - 22 - 3039=4, 2.1/3031=2...(8) HB2 LYS 84 - HG LEU 109 OK 22 100 - 22 - 3033/2.1=3, ~11180=3...(7) QD1 LEU 51 - HG LEU 109 OK 21 96 - 22 - 3033/2.1=3, 229=2...(6) QG2 VAL 25 - HG LEU 36 OK 17 58 - 29 - ~9170=4, ~8247=3...(14) HD2 LYS 98 - HG LEU 12 OK 16 82 - 19 - 3.0/8070=2, 238/2.1=1...(5) QG2 ILE 11 - HG LEU 109 OK 14 99 - 14 - 3033/2.1=2, 3017/3.0=1...(5) QD1 LEU 51 - HG LEU 12 OK 14 94 - 15 - 231/2.1=2, 2.1/8070=1...(4) QG2 VAL 102 - HG LEU 109 OK 12 100 - 12 - 3033/2.1=1, 3017/3.0=1 QG2 ILE 23 - HG LEU 12 OK 11 60 - 18 - ~8930=3, 8931=2, ~8777=2...(7) QD1 LEU 12 - HG LEU 36 OK 11 58 - 19 - 10289/3.0=2, ~8777=2...(6) QG1 VAL 103 - HG LEU 12 poor 10 76 - 13 - ~10839=1, 2907/3.0=1, ~10840=1 QD1 LEU 109 - HG LEU 36 poor 9 59 - 16 - 3038=2, 3037/3.0=2...(5) QD1 LEU 51 - HG LEU 36 poor 7 52 - 14 - 10289/3.0=1, ~8324=1 QG2 VAL 25 - HG LEU 109 lone 7 100 - 7 - QG2 ILE 23 - HG LEU 109 poor 7 61 - 11 - 8931=1, 2.1/8929=1 QG2 ILE 11 - HG LEU 36 poor 7 56 - 12 - 167/2.1=1, ~8757=1 HG LEU 15 - HG LEU 12 lone 5 100 - 5 - HG LEU 15 - HG LEU 36 lone 5 59 - 8 - ~8251=3, ~8249=2 QD2 LEU 17 - HG LEU 109 lone 5 100 - 5 - QG2 VAL 6 - HG LEU 109 lone 4 100 - 4 - QG1 VAL 6 - HG LEU 109 lone 4 100 - 4 - QG2 ILE 23 - HG LEU 36 poor 4 29 - 15 - 2.1/8929=1, 621/3.0=1, ~614=1 QD1 LEU 17 - HG LEU 109 lone 4 100 - 4 - QG1 VAL 6 - HG LEU 12 lone 3 100 - 3 - QG2 VAL 6 - HG LEU 12 lone 3 99 - 3 - QG1 VAL 103 - HG LEU 109 lone 3 77 - 4 - HD2 LYS 98 - HG LEU 109 lone 2 84 - 2 - HG LEU 15 - HG LEU 109 lone 2 100 - 2 - QD1 ILE 67 - HG LEU 36 lone 2 27 - 6 - 8428/2.1=1 QG2 VAL 102 - HG LEU 36 lone 1 59 - 2 - QD2 LEU 17 - HG LEU 36 lone 1 59 - 2 - QD1 LEU 17 - HG LEU 36 lone 1 58 - 2 - HD2 LYS 98 - HG LEU 36 lone 1 43 - 2 - QG1 VAL 103 - HG LEU 36 lone 1 38 - 2 - QD1 ILE 67 - HG LEU 12 lone 1 56 - 1 - HB2 LYS 84 - HG LEU 36 lone 1 59 - 1 - QD1 ILE 67 - HG LEU 109 lone 1 57 - 1 - QG1 VAL 6 - HG LEU 36 lone 1 59 - 1 - QG2 VAL 6 - HG LEU 36 lone 1 59 - 1 - Peak 3026 from cnoeabs.peaks (8.36, 1.53, 26.70 ppm; 5.05 A): 4 out of 18 assignments used, quality = 0.96: H ALA 73 + HG LEU 12 OK 67 84 - 80 - 8488/2.1=18, ~8490=16...(20) * H GLU 110 + HG LEU 109 OK 60 100 - 60 - 3002/3.7=22, 7358/3.0=14...(8) H ALA 73 + HG LEU 109 OK 48 85 - 56 - 3042/2.1=8, 3018/3.0=7...(21) H ILE 77 + HG LEU 109 OK 45 99 - 46 - 3018/3.0=8, 3010/3.0=7...(16) H ILE 77 - HG LEU 12 OK 35 98 - 36 - 4.4/9957=7, 4.2/9958=7...(9) H VAL 103 - HG LEU 12 OK 35 93 - 37 - 7288/3.0=7, 8080/2.1=7...(10) H GLU 110 - HG LEU 12 OK 25 100 - 25 - 4.7/3019=4, 3.6/3020=3...(8) H VAL 103 - HG LEU 109 OK 23 94 - 24 - 3042/2.1=5, 3010/3.0=4...(6) H GLN 89 - HG LEU 12 OK 15 72 - 21 - 4.4/3408=3, 3.6/3397=3...(8) H ASP 53 - HG LEU 12 OK 13 77 - 17 - 4.7/8070=3, 8080/2.1=2...(5) H ASP 53 - HG LEU 109 OK 13 79 - 16 - 3042/2.1=3, 3010/3.0=2...(6) H ILE 77 - HG LEU 36 poor 10 57 - 17 - 7095/3.0=2, 3.9/2435=2...(9) H GLN 89 - HG LEU 109 poor 9 73 - 12 - 3042/2.1=1, 3018/3.0=1...(4) H GLU 110 - HG LEU 36 poor 7 59 - 12 - 4.2/3006=2, 3.6/2998=2...(4) H ALA 73 - HG LEU 36 lone 4 44 - 10 - 10492/2.1=1, ~8493=1 H ASP 53 - HG LEU 36 poor 4 40 - 10 - 6667/2.1=3, 6664/2.1=1 H VAL 103 - HG LEU 36 lone 2 51 - 3 - H GLN 89 - HG LEU 36 lone 1 36 - 3 - Peak 3028 from cnoeabs.peaks (4.26, 0.75, 23.00 ppm; 2.91 A): 5 out of 10 assignments used, quality = 0.84: * HA LEU 109 + QD2 LEU 109 OK 72 100 - 72 - 4.0=39, 3036/2.1=10...(18) HA VAL 29 + QD2 LEU 109 OK 16 85 - 18 - 3036/2.1=3, 795=2...(8) HA VAL 102 + QD2 LEU 109 OK 13 94 - 14 - 3036/2.1=2, 3004/3.1=2...(5) HA ALA 24 + QD2 LEU 109 OK 12 100 - 12 - 3036/2.1=2, 3012/3.1=1...(5) HA ILE 28 + QD2 LEU 109 OK 11 99 - 11 - 3036/2.1=2, 3004/3.1=1...(4) HA ASN 87 - QD2 LEU 109 lone 6 92 - 7 - 3036/2.1=1, 3012/3.1=1 HA ALA 47 - QD2 LEU 109 lone 5 73 - 7 - 2.1/8303=1, 3000=1 HB THR 74 - QD2 LEU 109 lone 3 71 - 4 - HA SER 38 - QD2 LEU 109 lone 2 92 - 2 - HA3 GLY 106 - QD2 LEU 109 lone 1 84 - 1 - Peak 3029 from cnoeabs.peaks (1.48, 0.75, 23.00 ppm; 2.90 A): 2 out of 10 assignments used, quality = 0.95: * HB2 LEU 109 + QD2 LEU 109 OK 93 100 - 93 - 3.1=79, 3037/2.1=15...(23) HB3 LEU 51 + QD2 LEU 109 OK 26 100 - 27 - 3037/2.1=4, 9399=2...(13) HB ILE 77 - QD2 LEU 109 OK 20 96 - 22 - 3037/2.1=3, 3013/3.1=2...(6) HB2 LEU 36 - QD2 LEU 109 OK 20 93 - 21 - 3037/2.1=3, 3013/3.1=2...(5) HD2 LYS 13 - QD2 LEU 109 OK 14 100 - 14 - 3037/2.1=2, ~3037=1...(4) HD3 LYS 13 - QD2 LEU 109 OK 14 100 - 14 - 3037/2.1=2, ~3037=1...(4) HG3 LYS 58 - QD2 LEU 109 OK 11 99 - 11 - 3037/2.1=2, 3013/3.1=2 HG2 PRO 43 - QD2 LEU 109 lone 4 100 - 4 - QB ALA 45 - QD2 LEU 109 lone 3 99 - 3 - QB ALA 57 - QD2 LEU 109 lone 2 65 - 3 - Peak 3030 from cnoeabs.peaks (1.55, 0.75, 23.00 ppm; 2.75 A): 2 out of 15 assignments used, quality = 0.99: HG LEU 109 + QD2 LEU 109 OK 92 92 - 100 - 2.1=100 * HB3 LEU 109 + QD2 LEU 109 OK 87 100 - 87 - 3.1=68, 1.8/3029=14...(21) HG LEU 12 - QD2 LEU 109 OK 18 82 - 22 - 2.1/3033=3, 3024=2...(6) HG13 ILE 77 - QD2 LEU 109 OK 17 94 - 18 - 2.1/8512=3, 3.0/3029=2...(6) HG LEU 36 - QD2 LEU 109 OK 16 99 - 16 - 3.0/3029=2, 3038/2.1=2 QB ALA 73 - QD2 LEU 109 OK 16 77 - 20 - 8493=4, 2.1/10495=2...(7) HB3 LYS 84 - QD2 LEU 109 OK 14 63 - 23 - 4.0/10739=4, 1.8/3033=3...(5) HB3 LEU 83 - QD2 LEU 109 lone 9 100 - 9 - 4.2/10739=3 HB3 LYS 58 - QD2 LEU 109 lone 8 100 - 8 - 3.0/3029=1 HD2 LYS 88 - QD2 LEU 109 lone 3 70 - 4 - HD3 LYS 88 - QD2 LEU 109 lone 3 70 - 4 - HG3 ARG 44 - QD2 LEU 109 lone 1 96 - 1 - HG2 ARG 44 - QD2 LEU 109 lone 1 94 - 1 - HB2 ARG 66 - QD2 LEU 109 lone 1 70 - 2 - QB ALA 62 - QD2 LEU 109 lone 1 91 - 1 - Peak 3031 from cnoeabs.peaks (1.53, 0.75, 23.00 ppm; 2.75 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 109 + QD2 LEU 109 OK 100 100 - 100 - 2.1=100 HB3 LEU 109 + QD2 LEU 109 OK 79 92 - 86 - 3.1=68, 1.8/3029=14...(21) HG LEU 12 - QD2 LEU 109 OK 23 100 - 23 - 2.1/3033=3, 3024=2...(6) HB3 LYS 84 - QD2 LEU 109 OK 23 95 - 24 - 11180=4, 4.0/10739=4...(6) QB ALA 73 - QD2 LEU 109 OK 22 99 - 23 - 8493=5, 8492/2.1=3...(8) HG LEU 36 - QD2 LEU 109 OK 12 75 - 16 - 3.0/3029=2, 3038/2.1=1...(4) HG13 ILE 77 - QD2 LEU 109 OK 10 61 - 17 - 2.1/8512=3, 3.0/3029=2...(6) HB3 LYS 58 - QD2 LEU 109 lone 8 94 - 8 - 3.0/3029=1 HB3 LEU 83 - QD2 LEU 109 lone 8 90 - 9 - 4.2/10739=3 HD3 LYS 88 - QD2 LEU 109 lone 4 97 - 4 - HD2 LYS 88 - QD2 LEU 109 lone 4 97 - 4 - HG3 ARG 44 - QD2 LEU 109 lone 1 65 - 1 - HG2 ARG 44 - QD2 LEU 109 lone 1 61 - 1 - Peak 3032 from cnoeabs.peaks (0.75, 0.75, 23.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 109 + QD2 LEU 109 OK 100 100 - 100 Peak 3033 from cnoeabs.peaks (0.84, 0.75, 23.00 ppm; 2.40 A): 1 out of 16 assignments used, quality = 1.00: * QD1 LEU 109 + QD2 LEU 109 OK 100 100 - 100 - 2.1=100 QD1 LEU 12 - QD2 LEU 109 OK 18 100 - 18 - 2.1/3031=2, 3017/3.1=2...(6) HB2 LYS 84 - QD2 LEU 109 OK 17 100 - 17 - 4.0/10739=3, 1.8/11180=3...(5) QD1 LEU 51 - QD2 LEU 109 OK 17 96 - 18 - 3.1/3029=2, 9402=2...(6) QG2 ILE 11 - QD2 LEU 109 OK 13 99 - 13 - 167=2, 3017/3.1=1, 3009/3.1=1 QG2 VAL 102 - QD2 LEU 109 lone 8 100 - 8 - 3.2/3028=1 QG2 ILE 23 - QD2 LEU 109 lone 6 61 - 9 - 2.1/617=1 QG2 VAL 25 - QD2 LEU 109 lone 5 100 - 5 - QD2 LEU 17 - QD2 LEU 109 lone 3 100 - 3 - QG2 VAL 6 - QD2 LEU 109 lone 3 100 - 3 - QG1 VAL 6 - QD2 LEU 109 lone 3 100 - 3 - QD1 LEU 17 - QD2 LEU 109 lone 3 100 - 3 - QG1 VAL 103 - QD2 LEU 109 lone 2 77 - 2 - HG LEU 15 - QD2 LEU 109 lone 1 100 - 1 - HD2 LYS 98 - QD2 LEU 109 lone 1 84 - 2 - QD1 ILE 67 - QD2 LEU 109 lone 0 57 - 1 - Peak 3035 from cnoeabs.peaks (8.13, 0.84, 24.66 ppm; 4.86 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 109 + QD1 LEU 109 OK 100 100 - 100 - 4.7=100 H HIS 111 - QD1 LEU 109 OK 21 99 - 22 - 4.6/3042=7, 3011/3.1=4...(5) H LYS 52 - QD1 LEU 109 OK 18 63 - 28 - 4.2/3037=5, 3003/3.1=3...(11) H VAL 6 - QD1 LEU 109 OK 18 96 - 18 - 3011/3.1=3, 3003/3.1=3...(7) H ASN 87 - QD1 LEU 109 OK 13 68 - 19 - 3011/3.1=2, 3003/3.1=2...(8) H PHE 79 - QD1 LEU 109 poor 8 71 - 11 - 3011/3.1=2, 3003/3.1=2...(5) HE3 TRP 42 - QD1 LEU 109 lone 2 63 - 3 - Peak 3036 from cnoeabs.peaks (4.26, 0.84, 24.66 ppm; 3.55 A): 2 out of 10 assignments used, quality = 0.93: * HA LEU 109 + QD1 LEU 109 OK 91 100 - 91 - 4.0=71, 3028/2.1=21...(16) HA VAL 29 + QD1 LEU 109 OK 25 85 - 29 - 3.2/11211=6, 3.2/11210=5...(8) HA VAL 102 - QD1 LEU 109 OK 22 94 - 23 - 3028/2.1=4, 3004/3.1=3...(10) HA ALA 24 - QD1 LEU 109 OK 21 100 - 21 - 8148=4, 3028/2.1=3...(9) HA ILE 28 - QD1 LEU 109 OK 15 99 - 15 - 3028/2.1=3, 3012/3.1=2...(4) HA ASN 87 - QD1 LEU 109 OK 10 92 - 11 - 3028/2.1=2, 3012/3.1=2...(6) HA ALA 47 - QD1 LEU 109 lone 7 73 - 9 - 3028/2.1=1, ~8303=1 HB THR 74 - QD1 LEU 109 lone 5 71 - 7 - HA SER 38 - QD1 LEU 109 lone 3 92 - 3 - HA3 GLY 106 - QD1 LEU 109 lone 1 84 - 1 - Peak 3037 from cnoeabs.peaks (1.48, 0.84, 24.66 ppm; 2.67 A): 6 out of 10 assignments used, quality = 0.93: * HB2 LEU 109 + QD1 LEU 109 OK 83 100 - 83 - 3.1=62, 3029/2.1=12...(23) HB3 LEU 51 + QD1 LEU 109 OK 22 100 - 23 - 3029/2.1=3, 3013/3.1=2...(10) HB ILE 77 + QD1 LEU 109 OK 17 96 - 18 - 3029/2.1=3, 3013/3.1=2...(6) HB2 LEU 36 + QD1 LEU 109 OK 16 93 - 17 - 3029/2.1=2, 3013/3.1=2...(4) HD2 LYS 13 + QD1 LEU 109 OK 13 100 - 12 - 3029/2.1=2 HD3 LYS 13 + QD1 LEU 109 OK 13 100 - 12 - 3029/2.1=2 HG3 LYS 58 - QD1 LEU 109 lone 9 99 - 9 - 3029/2.1=1, 3013/3.1=1 HG2 PRO 43 - QD1 LEU 109 lone 3 100 - 3 - QB ALA 45 - QD1 LEU 109 lone 3 99 - 3 - QB ALA 57 - QD1 LEU 109 lone 2 65 - 3 - Peak 3038 from cnoeabs.peaks (1.55, 0.84, 24.66 ppm; 2.51 A): 2 out of 15 assignments used, quality = 0.98: HG LEU 109 + QD1 LEU 109 OK 92 92 - 100 - 2.1=100 * HB3 LEU 109 + QD1 LEU 109 OK 75 100 - 75 - 3.1=51, 1.8/3037=13...(20) HG LEU 12 - QD1 LEU 109 OK 15 82 - 18 - 3031/2.1=2, ~223=1...(5) HG LEU 36 - QD1 LEU 109 OK 13 99 - 14 - 3.0/3037=2, 3030/2.1=1...(4) HG13 ILE 77 - QD1 LEU 109 OK 13 94 - 14 - 3.0/3037=2, 3030/2.1=1...(4) QB ALA 73 - QD1 LEU 109 OK 12 77 - 15 - 8493/2.1=2, 8492=2...(5) HB3 LYS 84 - QD1 LEU 109 OK 10 63 - 16 - 4.0/10740=2, 11180/2.1=2...(4) HB3 LYS 58 - QD1 LEU 109 lone 6 100 - 6 - HB3 LEU 83 - QD1 LEU 109 lone 6 100 - 6 - 4.2/10740=2 HD2 LYS 88 - QD1 LEU 109 lone 2 70 - 3 - HD3 LYS 88 - QD1 LEU 109 lone 2 70 - 3 - HG3 ARG 44 - QD1 LEU 109 lone 1 96 - 1 - HG2 ARG 44 - QD1 LEU 109 lone 1 94 - 1 - HB2 ARG 66 - QD1 LEU 109 lone 1 70 - 1 - QB ALA 62 - QD1 LEU 109 lone 1 91 - 1 - Peak 3039 from cnoeabs.peaks (1.53, 0.84, 24.66 ppm; 2.51 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 109 + QD1 LEU 109 OK 100 100 - 100 - 2.1=100 HB3 LEU 109 + QD1 LEU 109 OK 69 92 - 75 - 3.1=51, 1.8/3037=13...(20) HG LEU 12 - QD1 LEU 109 OK 19 100 - 19 - 3031/2.1=2, 222=1...(5) HB3 LYS 84 - QD1 LEU 109 OK 17 95 - 18 - 11180/2.1=3, 4.0/10740=2...(5) QB ALA 73 - QD1 LEU 109 OK 17 99 - 17 - 8493/2.1=3, 8492=3...(5) HG LEU 36 - QD1 LEU 109 poor 10 75 - 13 - 3.0/3037=2, 2.1/3040=1 HG13 ILE 77 - QD1 LEU 109 poor 8 61 - 14 - 3.0/3037=2, 3030/2.1=1, ~8070=1 HB3 LYS 58 - QD1 LEU 109 lone 6 94 - 6 - HB3 LEU 83 - QD1 LEU 109 lone 5 90 - 6 - 4.2/10740=2 HD3 LYS 88 - QD1 LEU 109 lone 3 97 - 3 - HD2 LYS 88 - QD1 LEU 109 lone 3 97 - 3 - HG3 ARG 44 - QD1 LEU 109 lone 1 65 - 1 - HG2 ARG 44 - QD1 LEU 109 lone 1 61 - 1 - Peak 3040 from cnoeabs.peaks (0.75, 0.84, 24.66 ppm; 2.40 A): 1 out of 11 assignments used, quality = 1.00: * QD2 LEU 109 + QD1 LEU 109 OK 100 100 - 100 - 2.1=100 QG1 VAL 29 - QD1 LEU 109 OK 18 100 - 18 - 11211=7, 2.1/11210=3...(5) QG2 VAL 29 - QD1 LEU 109 OK 12 79 - 16 - 2.1/11211=4, 11210=4...(5) QD1 ILE 11 - QD1 LEU 109 OK 12 98 - 12 - 188=2, 3008/3.1=1...(5) QD1 ILE 23 - QD1 LEU 109 lone 10 100 - 10 - 188=1, 8057/2.1=1...(4) QD2 LEU 36 - QD1 LEU 109 poor 8 65 - 12 - 3.1/3037=1, 2.1/3038=1 QG2 VAL 69 - QD1 LEU 109 lone 4 85 - 5 - QG2 ILE 28 - QD1 LEU 109 lone 4 81 - 5 - HB3 LEU 55 - QD1 LEU 109 lone 3 96 - 3 - HG2 LYS 52 - QD1 LEU 109 lone 2 59 - 3 - QG2 ILE 90 - QD1 LEU 109 lone 2 82 - 2 - Peak 3041 from cnoeabs.peaks (0.84, 0.84, 24.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 109 + QD1 LEU 109 OK 100 100 - 100 Peak 3042 from cnoeabs.peaks (8.36, 0.84, 24.66 ppm; 5.43 A): 5 out of 6 assignments used, quality = 0.93: * H GLU 110 + QD1 LEU 109 OK 65 100 - 65 - 3002/4.0=23, 4.2/3037=21...(8) H ALA 73 + QD1 LEU 109 OK 47 85 - 55 - 3018/3.1=7, 3010/3.1=7...(18) H ILE 77 + QD1 LEU 109 OK 41 99 - 41 - 3018/3.1=8, 3010/3.1=8...(11) H VAL 103 + QD1 LEU 109 OK 27 94 - 29 - 3.5/3036=5, 3010/3.1=4...(10) H ASP 53 + QD1 LEU 109 OK 17 79 - 21 - 4.6/10740=5, 4.7/3035=3...(7) H GLN 89 - QD1 LEU 109 lone 7 73 - 9 - 3018/3.1=1, 3002/4.0=1 Peak 3043 from cnoeabs.peaks (8.36, 4.13, 56.71 ppm; 3.41 A): 1 out of 12 assignments used, quality = 1.00: * H GLU 110 + HA GLU 110 OK 100 100 - 100 - 2.9=100 H ASP 53 - HA ASP 53 OK 39 39 - 100 - 3.0=100 H ASP 53 - HA GLU 110 OK 22 79 - 28 - 6670=4, 3050/3.0=4...(12) H GLU 110 - HA ASP 53 OK 15 58 - 27 - 7363=6, 3.6/3051=4...(11) H ALA 73 - HA GLU 110 OK 11 85 - 13 - 7363=2, 3002/4.8=2...(6) H ILE 77 - HA GLU 110 OK 11 99 - 11 - 3002/4.8=2, 7091/3.0=2...(6) H VAL 103 - HA GLU 110 lone 8 94 - 8 - 3050/3.0=2, 3002/4.8=1...(4) H GLN 89 - HA GLU 110 lone 5 73 - 7 - 7363=1 H ALA 73 - HA ASP 53 lone 3 43 - 6 - 6680/3.6=1 H ILE 77 - HA ASP 53 lone 2 56 - 4 - H VAL 103 - HA ASP 53 lone 2 50 - 3 - H GLN 89 - HA ASP 53 lone 0 36 - 1 - Peak 3044 from cnoeabs.peaks (4.13, 4.13, 56.71 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HA GLU 110 + HA GLU 110 OK 100 100 - 100 HA ASP 53 - HA ASP 53 OK 43 43 - 100 Peak 3045 from cnoeabs.peaks (1.89, 4.13, 56.71 ppm; 2.79 A): 2 out of 22 assignments used, quality = 0.95: * HB2 GLU 110 + HA GLU 110 OK 93 100 - 93 - 3.0=82, 1.8/3046=15...(20) HG3 PRO 35 + HA GLU 110 OK 31 99 - 32 - 1.8/3048=5, 3066/3.6=4...(17) HB2 GLU 56 - HA GLU 110 OK 26 92 - 29 - 1.8/3046=5, 1710=3...(12) HG3 GLU 56 - HA GLU 110 OK 26 100 - 26 - 1736/3.0=4, 3.0/1718=3...(10) HB2 GLU 110 - HA ASP 53 OK 16 58 - 27 - 3051=6, 1.8/3058=4...(6) HG3 GLU 56 - HA ASP 53 poor 7 57 - 13 - 3.0/1718=3, 3.0/1710=2...(5) HB2 GLU 56 - HA ASP 53 poor 7 48 - 14 - 1.8/1718=3, 1710=3...(6) HB3 LEU 12 - HA GLU 110 lone 4 81 - 5 - HB3 GLN 96 - HA GLU 110 lone 4 94 - 4 - HB VAL 103 - HA GLU 110 lone 4 91 - 4 - HB2 GLN 89 - HA GLU 110 lone 3 73 - 4 - HG3 PRO 43 - HA GLU 110 lone 2 73 - 3 - HB2 LEU 17 - HA ASP 53 lone 2 36 - 6 - HG3 PRO 35 - HA ASP 53 lone 2 55 - 4 - HB3 ARG 44 - HA GLU 110 lone 2 100 - 2 - HB VAL 103 - HA ASP 53 lone 1 47 - 3 - HB2 LEU 17 - HA GLU 110 lone 1 73 - 2 - HB3 GLN 96 - HA ASP 53 lone 1 50 - 2 - HB3 LEU 12 - HA ASP 53 lone 1 40 - 2 - HG3 PRO 43 - HA ASP 53 lone 0 36 - 1 - HB3 ARG 44 - HA ASP 53 lone 0 57 - 0 - HB2 GLN 89 - HA ASP 53 lone 0 36 - 1 - Peak 3046 from cnoeabs.peaks (1.83, 4.13, 56.71 ppm; 2.86 A): 1 out of 18 assignments used, quality = 0.95: * HB3 GLU 110 + HA GLU 110 OK 95 100 - 95 - 3.0=89, 1.8/3045=14...(19) HB3 GLU 56 - HA GLU 110 OK 30 100 - 30 - 1718=4, 1.8/1710=4...(13) HB3 GLU 110 - HA ASP 53 OK 17 58 - 29 - 3058=6, 1.8/3051=5...(9) HB3 GLN 86 - HA GLU 110 OK 15 100 - 15 - 3058=4, 3053/3.0=2...(5) HB3 GLU 56 - HA ASP 53 poor 9 58 - 16 - 1718=3, 1.8/1710=3...(6) HB ILE 67 - HA GLU 110 lone 9 95 - 9 - 3067/3.6=2, 3053/3.0=1 HB VAL 29 - HA GLU 110 lone 6 96 - 6 - HB VAL 76 - HA GLU 110 lone 6 95 - 6 - 2405/2.9=1 HB2 GLN 89 - HA GLU 110 lone 4 77 - 5 - HB3 LEU 12 - HA GLU 110 lone 4 70 - 6 - HB3 GLN 86 - HA ASP 53 lone 3 58 - 5 - 3058=1 HB2 LEU 17 - HA ASP 53 lone 3 38 - 7 - HB2 LEU 17 - HA GLU 110 lone 2 77 - 2 - HB ILE 67 - HA ASP 53 lone 2 51 - 3 - HB VAL 76 - HA ASP 53 lone 2 51 - 3 - HB3 LEU 12 - HA ASP 53 lone 1 33 - 2 - HB VAL 29 - HA ASP 53 lone 0 52 - 1 - HB2 GLN 89 - HA ASP 53 lone 0 38 - 1 - Peak 3047 from cnoeabs.peaks (2.17, 4.13, 56.71 ppm; 3.28 A): 2 out of 22 assignments used, quality = 0.95: * HG2 GLU 110 + HA GLU 110 OK 93 100 - 93 - 3.6=73, 1.8/3072=25...(14) HB2 PRO 35 + HA GLU 110 OK 35 94 - 38 - 3054/3.0=6, 2.3/3048=5...(15) HG3 GLU 63 - HA GLU 110 OK 19 100 - 19 - 8399/3.0=3, 3.0/3048=3...(8) HG2 GLU 63 - HA GLU 110 OK 19 99 - 19 - 8399/3.0=3, 3.0/3048=3...(8) HG2 GLU 110 - HA ASP 53 OK 18 58 - 31 - 3065=8, 1.8/3072=6...(8) HG3 GLN 27 - HA GLU 110 lone 8 93 - 8 - 1.8/3048=2, 3075/3.6=1 HB VAL 102 - HA GLU 110 lone 7 87 - 8 - HB3 GLU 54 - HA ASP 53 poor 7 46 - 15 - 4.0/6681=9, 4.6/6695=2...(4) HB3 GLU 54 - HA GLU 110 lone 4 90 - 4 - 4.0/6681=1 HG3 GLN 96 - HA GLU 110 lone 4 68 - 6 - HB3 GLU 94 - HA GLU 110 lone 3 96 - 3 - HG2 GLU 94 - HA ASP 53 lone 3 49 - 6 - 2609/3.6=4 HG2 GLU 94 - HA GLU 110 lone 3 93 - 3 - HB3 GLU 94 - HA ASP 53 lone 3 52 - 5 - 6686/3.6=3 HB2 PRO 35 - HA ASP 53 lone 2 50 - 5 - HG12 ILE 90 - HA ASP 53 lone 2 38 - 5 - 6686/3.6=2 HG12 ILE 90 - HA GLU 110 lone 2 77 - 2 - HG3 GLU 63 - HA ASP 53 lone 1 57 - 2 - HG2 GLU 63 - HA ASP 53 lone 1 56 - 2 - HB VAL 102 - HA ASP 53 lone 1 44 - 3 - HG3 GLN 96 - HA ASP 53 lone 1 32 - 4 - 2676/3.6=1 HG3 GLN 27 - HA ASP 53 lone 1 49 - 1 - Peak 3048 from cnoeabs.peaks (2.09, 4.13, 56.71 ppm; 3.12 A): 4 out of 10 assignments used, quality = 0.94: * HG3 GLU 110 + HA GLU 110 OK 87 100 - 87 - 3.6=62, 1.8/3065=22...(13) HG2 PRO 35 + HA GLU 110 OK 28 77 - 36 - 3055/3.0=6, 1.8/3045=5...(14) HB2 GLU 63 + HA GLU 110 OK 16 100 - 16 - 3062/3.0=3, 3055/3.0=3...(6) HG3 GLU 110 + HA ASP 53 OK 16 58 - 28 - 3072=7, 1.8/3065=6...(8) HG2 GLN 27 - HA GLU 110 lone 7 91 - 8 - 3055/3.0=1, 3069/3.6=1...(4) HB2 GLN 49 - HA ASP 53 poor 4 34 - 12 - 9370/3.0=2, ~9372=1...(6) HB2 GLN 49 - HA GLU 110 lone 2 71 - 2 - HG2 PRO 35 - HA ASP 53 lone 2 38 - 4 - HB2 GLU 63 - HA ASP 53 lone 1 58 - 2 - HG2 GLN 27 - HA ASP 53 lone 1 47 - 1 - Peak 3049 from cnoeabs.peaks (8.13, 4.13, 56.71 ppm; 4.02 A): 1 out of 14 assignments used, quality = 1.00: * H HIS 111 + HA GLU 110 OK 100 100 - 100 - 3.6=100 H LEU 109 - HA GLU 110 OK 23 99 - 23 - 7368/2.9=8, ~3002=8...(4) H VAL 6 - HA GLU 110 OK 11 100 - 11 - 6030=2, 3056/3.0=2...(4) H HIS 111 - HA ASP 53 poor 8 58 - 15 - 4.7/3051=4, 4.7/3058=4...(4) H VAL 6 - HA ASP 53 lone 5 57 - 9 - 6030=2, 4.0/53=1 H PHE 79 - HA GLU 110 lone 4 85 - 5 - 7136/2.9=1 H LEU 109 - HA ASP 53 lone 3 56 - 6 - 4.7/7363=3 H LEU 70 - HA GLU 110 lone 3 59 - 5 - ~7023=1, ~2202=1 H LEU 70 - HA ASP 53 lone 2 28 - 7 - 10479/3.0=3, ~2202=2 H PHE 79 - HA ASP 53 lone 2 43 - 4 - 4.6/6695=1 HE3 TRP 42 - HA GLU 110 lone 1 79 - 1 - H PHE 10 - HA GLU 110 lone 1 59 - 1 - H PHE 10 - HA ASP 53 lone 0 28 - 1 - HE3 TRP 42 - HA ASP 53 lone 0 39 - 1 - Peak 3050 from cnoeabs.peaks (8.36, 1.89, 29.77 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 110 + HB2 GLU 110 OK 100 100 - 100 - 3.6=100 H ASP 53 - HB2 GLU 110 OK 23 79 - 29 - 3.0/3051=6, 3071/3.0=5...(10) H VAL 103 - HB2 GLU 110 lone 10 94 - 10 - 7288=2, 3064/3.0=2...(4) H ILE 77 - HB2 GLU 110 lone 9 99 - 9 - 7091/1.8=3, 3064/3.0=2...(4) H ALA 73 - HB2 GLU 110 poor 9 85 - 10 - 7363/3.0=2, 3071/3.0=2...(5) H GLN 89 - HB2 GLU 110 lone 5 73 - 7 - Peak 3051 from cnoeabs.peaks (4.13, 1.89, 29.77 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 110 + HB2 GLU 110 OK 100 100 - 100 - 3.0=100 HA ASP 53 - HB2 GLU 110 OK 27 85 - 32 - 3058/1.8=6, 1600=5...(12) HA LYS 58 - HB2 GLU 110 OK 11 92 - 11 - 3058/1.8=2, 7363/3.6=1...(4) HA VAL 6 - HB2 GLU 110 lone 6 81 - 7 - 3058/1.8=1 Peak 3052 from cnoeabs.peaks (1.89, 1.89, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 110 + HB2 GLU 110 OK 100 100 - 100 Peak 3053 from cnoeabs.peaks (1.83, 1.89, 29.77 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: * HB3 GLU 110 + HB2 GLU 110 OK 100 100 - 100 - 1.8=100 HB3 GLU 56 - HB2 GLU 110 OK 20 100 - 20 - 1718/3.0=3, 3067/3.0=2...(8) HB3 GLN 86 - HB2 GLU 110 OK 10 100 - 10 - 3058/3.0=1, 3074/3.0=1 HB ILE 67 - HB2 GLU 110 lone 8 95 - 8 - 3067/3.0=1, 3074/3.0=1 HB VAL 29 - HB2 GLU 110 lone 5 96 - 5 - HB VAL 76 - HB2 GLU 110 lone 3 95 - 3 - HB3 LEU 12 - HB2 GLU 110 lone 3 70 - 4 - HB2 GLN 89 - HB2 GLU 110 lone 3 77 - 3 - HB2 LEU 17 - HB2 GLU 110 lone 1 77 - 2 - Peak 3054 from cnoeabs.peaks (2.17, 1.89, 29.77 ppm; 3.00 A): 2 out of 11 assignments used, quality = 1.00: * HG2 GLU 110 + HB2 GLU 110 OK 99 100 - 99 - 3.0=99 HB2 PRO 35 + HB2 GLU 110 OK 47 94 - 50 - 989=6, 2.3/1005=6...(22) HG3 GLU 63 - HB2 GLU 110 OK 19 100 - 19 - 8399/1.8=4, 3075/3.0=3...(7) HG2 GLU 63 - HB2 GLU 110 OK 19 99 - 19 - 8399/1.8=4, 3075/3.0=3...(7) HG3 GLN 27 - HB2 GLU 110 lone 7 93 - 8 - 3061/1.8=1, 3075/3.0=1 HB VAL 102 - HB2 GLU 110 lone 6 87 - 6 - HG3 GLN 96 - HB2 GLU 110 lone 5 68 - 7 - HB3 GLU 94 - HB2 GLU 110 lone 2 96 - 2 - HB3 GLU 54 - HB2 GLU 110 lone 2 90 - 2 - HG2 GLU 94 - HB2 GLU 110 lone 2 93 - 2 - HG12 ILE 90 - HB2 GLU 110 lone 1 77 - 1 - Peak 3055 from cnoeabs.peaks (2.09, 1.89, 29.77 ppm; 2.81 A): 2 out of 5 assignments used, quality = 0.96: * HG3 GLU 110 + HB2 GLU 110 OK 93 100 - 93 - 3.0=81, 1.8/3066=18...(14) HG2 PRO 35 + HB2 GLU 110 OK 37 77 - 48 - 1005=7, 3062/1.8=6...(22) HB2 GLU 63 - HB2 GLU 110 OK 14 100 - 14 - 3062/1.8=3, 3069/3.0=2...(5) HG2 GLN 27 - HB2 GLU 110 lone 7 91 - 7 - 3062/1.8=1, 3069/3.0=1 HB2 GLN 49 - HB2 GLU 110 lone 2 71 - 2 - Peak 3056 from cnoeabs.peaks (8.13, 1.89, 29.77 ppm; 5.49 A): 1 out of 7 assignments used, quality = 1.00: * H HIS 111 + HB2 GLU 110 OK 100 100 - 100 - 4.7=100 H LEU 109 - HB2 GLU 110 OK 21 99 - 21 - 4.7/7364=13, 3049/3.0=6 H VAL 6 - HB2 GLU 110 OK 13 100 - 13 - 3049/3.0=3, 7368/3.6=2...(6) H PHE 79 - HB2 GLU 110 lone 5 85 - 5 - 7136/3.6=2, 3049/3.0=1 H LEU 70 - HB2 GLU 110 lone 3 59 - 5 - 10479/3.6=1 HE3 TRP 42 - HB2 GLU 110 lone 2 79 - 2 - H PHE 10 - HB2 GLU 110 lone 2 59 - 3 - Peak 3057 from cnoeabs.peaks (8.36, 1.83, 29.77 ppm; 3.62 A): 1 out of 12 assignments used, quality = 0.99: * H GLU 110 + HB3 GLU 110 OK 99 100 - 99 - 3.6=98, 2.9/3046=16...(11) H ASP 53 - HB3 GLU 110 OK 23 79 - 30 - 3.0/3058=5, 3071/3.0=4...(11) H GLN 89 - HB3 GLN 86 OK 17 72 - 24 - 4.6/10068=4, 4.4/10087=4...(9) H GLU 110 - HB3 GLN 86 OK 15 99 - 15 - 2.9/3058=3, 7365=2...(5) H ILE 77 - HB3 GLU 110 OK 12 99 - 12 - 7091=3, 3064/3.0=2...(4) H ALA 73 - HB3 GLN 86 OK 11 84 - 13 - 3.0/2326=2, 7029/1.8=1...(5) H ILE 77 - HB3 GLN 86 OK 11 98 - 11 - 7091=3, 4.6/7079=1, 3.6/2392=1 H ALA 73 - HB3 GLU 110 poor 10 85 - 11 - 7363/3.0=2, 3071/3.0=2...(6) H GLN 89 - HB3 GLU 110 poor 9 73 - 12 - 4.4/10087=2, 4.6/10068=1...(4) H VAL 103 - HB3 GLU 110 lone 9 94 - 9 - 7288/1.8=2, 3064/3.0=2...(4) H ASP 53 - HB3 GLN 86 poor 8 77 - 10 - 6660/4.6=2, 4.7/3351=2...(4) H VAL 103 - HB3 GLN 86 lone 3 92 - 3 - Peak 3058 from cnoeabs.peaks (4.13, 1.83, 29.77 ppm; 3.11 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 110 + HB3 GLU 110 OK 100 100 - 100 - 3.0=100 HA ASP 53 - HB3 GLU 110 OK 28 85 - 33 - 3051/1.8=6, 1601=5...(12) HA GLU 110 - HB3 GLN 86 OK 17 99 - 18 - 3046=4, 3.0/3053=2...(5) HA LYS 58 - HB3 GLU 110 OK 11 92 - 12 - 3051/1.8=2, 7363/3.6=1...(4) HA VAL 6 - HB3 GLU 110 lone 6 81 - 7 - 3051/1.8=1 HA ASP 53 - HB3 GLN 86 lone 5 84 - 6 - 1601=1 HA LYS 58 - HB3 GLN 86 lone 2 90 - 2 - HA VAL 6 - HB3 GLN 86 lone 1 79 - 1 - Peak 3059 from cnoeabs.peaks (1.89, 1.83, 29.77 ppm; 2.40 A): 1 out of 22 assignments used, quality = 1.00: * HB2 GLU 110 + HB3 GLU 110 OK 100 100 - 100 - 1.8=100 HG3 PRO 35 - HB3 GLU 110 OK 34 99 - 35 - 1.8/3062=4, 3066/3.0=4...(15) HG3 GLU 56 - HB3 GLU 110 OK 24 100 - 24 - 1736=6, 1.8/1729=4...(9) HB2 GLU 56 - HB3 GLU 110 OK 22 92 - 24 - 3.0/1736=3, 3.0/1729=2...(7) HB2 GLU 110 - HB3 GLN 86 OK 10 99 - 10 - 3.0/3058=1, 3.0/3074=1 HB2 GLN 89 - HB3 GLN 86 lone 6 72 - 8 - 1.8/3510=1 HB3 GLN 96 - HB3 GLN 86 lone 5 92 - 6 - HB3 LEU 12 - HB3 GLN 86 lone 4 79 - 5 - HB3 GLN 96 - HB3 GLU 110 lone 4 94 - 4 - HG3 GLU 56 - HB3 GLN 86 lone 3 99 - 3 - HB3 LEU 12 - HB3 GLU 110 lone 3 81 - 3 - HB2 GLU 56 - HB3 GLN 86 lone 3 90 - 3 - HB2 GLN 89 - HB3 GLU 110 lone 2 73 - 3 - HB VAL 103 - HB3 GLU 110 lone 2 91 - 2 - HG3 PRO 35 - HB3 GLN 86 lone 2 98 - 2 - HB3 ARG 44 - HB3 GLU 110 lone 2 100 - 2 - HG3 PRO 43 - HB3 GLU 110 lone 2 73 - 2 - HB2 LEU 17 - HB3 GLU 110 lone 1 73 - 2 - HB2 LEU 17 - HB3 GLN 86 lone 1 72 - 2 - HB3 ARG 44 - HB3 GLN 86 lone 1 99 - 1 - HG3 PRO 43 - HB3 GLN 86 lone 1 72 - 1 - HB VAL 103 - HB3 GLN 86 lone 1 89 - 1 - Peak 3060 from cnoeabs.peaks (1.83, 1.83, 29.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 110 + HB3 GLU 110 OK 100 100 - 100 HB3 GLN 86 + HB3 GLN 86 OK 99 99 - 100 Peak 3061 from cnoeabs.peaks (2.17, 1.83, 29.77 ppm; 3.05 A): 2 out of 22 assignments used, quality = 1.00: * HG2 GLU 110 + HB3 GLU 110 OK 100 100 - 100 - 3.0=100 HB2 PRO 35 + HB3 GLU 110 OK 47 94 - 50 - 3054/1.8=8, 2.3/3062=6...(23) HG3 GLU 63 - HB3 GLU 110 OK 28 100 - 28 - 8399=4, 1.8/8399=4...(10) HG2 GLU 63 - HB3 GLU 110 OK 28 99 - 28 - 8399=4, 1.8/8399=4...(10) HG2 GLU 110 - HB3 GLN 86 OK 17 99 - 17 - 3067=4, 1.8/3074=3...(4) HG3 GLN 27 - HB3 GLU 110 poor 10 93 - 10 - 1.8/3062=2, 3054/1.8=1 HG3 GLN 96 - HB3 GLN 86 poor 8 66 - 12 - 1.8/3355=1 HB VAL 102 - HB3 GLU 110 lone 6 87 - 7 - HG3 GLN 96 - HB3 GLU 110 lone 4 68 - 6 - HG3 GLU 63 - HB3 GLN 86 lone 4 99 - 4 - HG2 GLU 63 - HB3 GLN 86 lone 4 98 - 4 - HG2 GLU 94 - HB3 GLN 86 lone 4 91 - 4 - HB3 GLU 94 - HB3 GLN 86 lone 4 95 - 4 - HB2 PRO 35 - HB3 GLN 86 lone 3 92 - 3 - HB3 GLU 94 - HB3 GLU 110 lone 3 96 - 3 - HB3 GLU 54 - HB3 GLU 110 lone 2 90 - 3 - HG2 GLU 94 - HB3 GLU 110 lone 2 93 - 2 - HB3 GLU 54 - HB3 GLN 86 lone 2 88 - 2 - HB VAL 102 - HB3 GLN 86 lone 2 85 - 2 - HG12 ILE 90 - HB3 GLU 110 lone 1 77 - 2 - HG3 GLN 27 - HB3 GLN 86 lone 1 91 - 1 - HG12 ILE 90 - HB3 GLN 86 lone 1 75 - 1 - Peak 3062 from cnoeabs.peaks (2.09, 1.83, 29.77 ppm; 2.82 A): 2 out of 10 assignments used, quality = 0.96: * HG3 GLU 110 + HB3 GLU 110 OK 94 100 - 94 - 3.0=82, 3055/1.8=20...(15) HG2 PRO 35 + HB3 GLU 110 OK 36 77 - 46 - 3055/1.8=8, 1.8/3059=6...(22) HB2 GLU 63 - HB3 GLU 110 OK 19 100 - 19 - 3055/1.8=3, 3.0/8399=2...(8) HG3 GLU 110 - HB3 GLN 86 OK 14 99 - 15 - 3074=4, 1.8/3067=3...(4) HB2 GLN 49 - HB3 GLN 86 OK 13 70 - 19 - 1359/1.8=2, 1.8/3345=2...(10) HG2 GLN 27 - HB3 GLU 110 lone 8 91 - 9 - 3055/1.8=1, 3069/3.0=1 HB2 GLU 63 - HB3 GLN 86 lone 3 99 - 3 - HB2 GLN 49 - HB3 GLU 110 lone 2 71 - 3 - HG2 PRO 35 - HB3 GLN 86 lone 2 75 - 3 - HG2 GLN 27 - HB3 GLN 86 lone 1 89 - 1 - Peak 3064 from cnoeabs.peaks (8.36, 2.17, 36.11 ppm; 4.26 A): 2 out of 6 assignments used, quality = 0.94: * H GLU 110 + HG2 GLU 110 OK 92 100 - 92 - 5.0=60, 2.9/3065=28...(9) H ASP 53 + HG2 GLU 110 OK 31 79 - 40 - 3071/1.8=7, 3.0/3065=7...(13) H VAL 103 - HG2 GLU 110 OK 11 94 - 12 - 3071/1.8=2, 3050/3.0=2...(5) H ILE 77 - HG2 GLU 110 OK 11 99 - 11 - 3071/1.8=3, 7091/3.0=3...(4) H ALA 73 - HG2 GLU 110 OK 11 85 - 12 - 3071/1.8=3, 3050/3.0=2...(5) H GLN 89 - HG2 GLU 110 lone 6 73 - 8 - 3071/1.8=2, 3057/3.0=1 Peak 3065 from cnoeabs.peaks (4.13, 2.17, 36.11 ppm; 3.36 A): 1 out of 4 assignments used, quality = 0.95: * HA GLU 110 + HG2 GLU 110 OK 95 100 - 95 - 3.6=78, 3072/1.8=26...(15) HA ASP 53 - HG2 GLU 110 OK 24 85 - 29 - 3072/1.8=7, 3051/3.0=5...(8) HA LYS 58 - HG2 GLU 110 lone 8 92 - 9 - 3072/1.8=2, 3051/3.0=2...(4) HA VAL 6 - HG2 GLU 110 lone 5 81 - 5 - 3072/1.8=1, 3051/3.0=1 Peak 3066 from cnoeabs.peaks (1.89, 2.17, 36.11 ppm; 2.58 A): 4 out of 11 assignments used, quality = 0.94: * HB2 GLU 110 + HG2 GLU 110 OK 85 100 - 85 - 3.0=63, 3055/1.8=17...(15) HG3 PRO 35 + HG2 GLU 110 OK 39 99 - 39 - 3073/1.8=6, 1.8/3069=6...(21) HB2 GLU 56 + HG2 GLU 110 OK 19 92 - 21 - 1.8/3067=4, 3073/1.8=3...(6) HG3 GLU 56 + HG2 GLU 110 OK 18 100 - 18 - 1736/3.0=3, 3073/1.8=3...(6) HB3 GLN 96 - HG2 GLU 110 lone 4 94 - 4 - HB VAL 103 - HG2 GLU 110 lone 2 91 - 2 - HB3 LEU 12 - HG2 GLU 110 lone 2 81 - 3 - HB3 ARG 44 - HG2 GLU 110 lone 2 100 - 2 - HB2 GLN 89 - HG2 GLU 110 lone 2 73 - 2 - HG3 PRO 43 - HG2 GLU 110 lone 1 73 - 2 - HB2 LEU 17 - HG2 GLU 110 lone 1 73 - 1 - Peak 3067 from cnoeabs.peaks (1.83, 2.17, 36.11 ppm; 2.88 A): 1 out of 9 assignments used, quality = 0.96: * HB3 GLU 110 + HG2 GLU 110 OK 96 100 - 96 - 3.0=88, 1.8/3066=18...(15) HB3 GLU 56 - HG2 GLU 110 OK 26 100 - 26 - 3074/1.8=5, 1.8/3066=4...(9) HB ILE 67 - HG2 GLU 110 OK 15 95 - 16 - 3074/1.8=2, 3.2/8433=2...(8) HB3 GLN 86 - HG2 GLU 110 OK 14 100 - 14 - 3074/1.8=3, 3061=3...(4) HB VAL 29 - HG2 GLU 110 lone 8 96 - 8 - 3074/1.8=1, 2.1/8195=1 HB VAL 76 - HG2 GLU 110 lone 4 95 - 4 - HB2 GLN 89 - HG2 GLU 110 lone 3 77 - 3 - HB3 LEU 12 - HG2 GLU 110 lone 2 70 - 3 - HB2 LEU 17 - HG2 GLU 110 lone 2 77 - 2 - Peak 3068 from cnoeabs.peaks (2.17, 2.17, 36.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 110 + HG2 GLU 110 OK 100 100 - 100 Peak 3069 from cnoeabs.peaks (2.09, 2.17, 36.11 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 110 + HG2 GLU 110 OK 100 100 - 100 - 1.8=100 HG2 PRO 35 - HG2 GLU 110 OK 26 77 - 35 - 1.8/3066=6, 3055/3.0=4...(16) HB2 GLU 63 - HG2 GLU 110 OK 12 100 - 12 - 1969=2, 3062/3.0=2...(4) HG2 GLN 27 - HG2 GLU 110 lone 7 91 - 8 - 730=1 HB2 GLN 49 - HG2 GLU 110 lone 1 71 - 2 - Peak 3071 from cnoeabs.peaks (8.36, 2.09, 36.11 ppm; 4.12 A): 3 out of 6 assignments used, quality = 0.93: * H GLU 110 + HG3 GLU 110 OK 89 100 - 89 - 5.0=54, 2.9/3072=27...(9) H ASP 53 + HG3 GLU 110 OK 29 79 - 37 - 3064/1.8=7, 3.0/3072=7...(13) H ALA 73 + HG3 GLU 110 OK 10 85 - 12 - 3064/1.8=2, 7367=2...(5) H ILE 77 - HG3 GLU 110 lone 10 99 - 10 - 3064/1.8=2, 7091/3.0=2...(4) H VAL 103 - HG3 GLU 110 lone 9 94 - 9 - 3064/1.8=3, 3050/3.0=2...(4) H GLN 89 - HG3 GLU 110 lone 6 73 - 8 - 3064/1.8=1, 3057/3.0=1...(4) Peak 3072 from cnoeabs.peaks (4.13, 2.09, 36.11 ppm; 3.35 A): 1 out of 4 assignments used, quality = 0.94: * HA GLU 110 + HG3 GLU 110 OK 94 100 - 94 - 3.6=77, 3065/1.8=25...(13) HA ASP 53 - HG3 GLU 110 OK 24 85 - 29 - 3065/1.8=6, 3051/3.0=5...(8) HA LYS 58 - HG3 GLU 110 lone 8 92 - 9 - 3065/1.8=2, 3051/3.0=2...(4) HA VAL 6 - HG3 GLU 110 lone 4 81 - 5 - 3065/1.8=1, 3051/3.0=1 Peak 3073 from cnoeabs.peaks (1.89, 2.09, 36.11 ppm; 2.77 A): 2 out of 11 assignments used, quality = 0.95: * HB2 GLU 110 + HG3 GLU 110 OK 92 100 - 92 - 3.0=78, 3066/1.8=17...(15) HG3 PRO 35 + HG3 GLU 110 OK 43 99 - 44 - 3066/1.8=8, 1012=5...(23) HB2 GLU 56 - HG3 GLU 110 OK 22 92 - 24 - 1.8/3074=5, 3066/1.8=4...(6) HG3 GLU 56 - HG3 GLU 110 OK 21 100 - 21 - 1736/3.0=4, 3066/1.8=4...(7) HB3 GLN 96 - HG3 GLU 110 lone 4 94 - 4 - HB VAL 103 - HG3 GLU 110 lone 3 91 - 3 - HB3 LEU 12 - HG3 GLU 110 lone 2 81 - 3 - HB3 ARG 44 - HG3 GLU 110 lone 2 100 - 2 - HB2 GLN 89 - HG3 GLU 110 lone 2 73 - 2 - HG3 PRO 43 - HG3 GLU 110 lone 2 73 - 2 - HB2 LEU 17 - HG3 GLU 110 lone 1 73 - 2 - Peak 3074 from cnoeabs.peaks (1.83, 2.09, 36.11 ppm; 2.98 A): 1 out of 9 assignments used, quality = 0.99: * HB3 GLU 110 + HG3 GLU 110 OK 99 100 - 99 - 3.0=97, 1.8/3055=22...(15) HB3 GLU 56 - HG3 GLU 110 OK 28 100 - 28 - 3067/1.8=5, 1.8/3073=4...(9) HB3 GLN 86 - HG3 GLU 110 OK 16 100 - 16 - 3062=4, 3067/1.8=3...(4) HB ILE 67 - HG3 GLU 110 OK 13 95 - 14 - 3067/1.8=3, 3.2/10469=1...(4) HB VAL 29 - HG3 GLU 110 lone 8 96 - 8 - 3067/1.8=2 HB VAL 76 - HG3 GLU 110 lone 4 95 - 5 - HB2 GLN 89 - HG3 GLU 110 lone 3 77 - 3 - HB3 LEU 12 - HG3 GLU 110 lone 3 70 - 4 - HB2 LEU 17 - HG3 GLU 110 lone 2 77 - 2 - Peak 3075 from cnoeabs.peaks (2.17, 2.09, 36.11 ppm; 2.40 A): 1 out of 11 assignments used, quality = 1.00: * HG2 GLU 110 + HG3 GLU 110 OK 100 100 - 100 - 1.8=100 HB2 PRO 35 - HG3 GLU 110 OK 29 94 - 31 - 2.3/3073=5, 3054/3.0=3...(15) HG3 GLU 63 - HG3 GLU 110 OK 16 100 - 16 - 1988=3, 1.8/1988=2...(4) HG2 GLU 63 - HG3 GLU 110 OK 16 99 - 16 - 1988=3, 1.8/1988=2...(4) HG3 GLN 27 - HG3 GLU 110 lone 7 93 - 7 - 738=1 HB VAL 102 - HG3 GLU 110 lone 3 87 - 4 - HG3 GLN 96 - HG3 GLU 110 lone 2 68 - 3 - HB3 GLU 94 - HG3 GLU 110 lone 1 96 - 1 - HB3 GLU 54 - HG3 GLU 110 lone 1 90 - 1 - HG2 GLU 94 - HG3 GLU 110 lone 1 93 - 1 - HG12 ILE 90 - HG3 GLU 110 lone 1 77 - 1 - Peak 3076 from cnoeabs.peaks (2.09, 2.09, 36.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 110 + HG3 GLU 110 OK 100 100 - 100 Peak 3139 from cnoeabs.peaks (4.53, 4.53, 55.95 ppm; diagonal): 1 out of 1 assignment used, quality = 0.55: HA GLN 19 + HA GLN 19 OK 55 55 - 100 Peak 3141 from cnoeabs.peaks (2.95, 4.53, 55.95 ppm; 2.50 A): 0 out of 11 assignments used, low quality = 0.00: HB2 ASN 71 - HA GLN 19 lone 7 78 - 9 - 2255=2, 1.8/2263=2...(5) HB2 TRP 60 - HA GLN 19 lone 5 72 - 7 - 1880=2, 1.8/1890=2 HE2 LYS 52 - HA GLN 19 lone 2 78 - 2 - 7420/3142=1 HE3 LYS 31 - HA GLN 19 lone 1 76 - 2 - HE2 LYS 31 - HA GLN 19 lone 1 76 - 2 - HB3 ASP 82 - HA GLN 19 lone 1 76 - 1 - HD2 ARG 44 - HA GLN 19 lone 1 69 - 1 - HD3 ARG 44 - HA GLN 19 lone 1 68 - 1 - HB3 PHE 104 - HA GLN 19 lone 1 72 - 1 - HB2 PHE 104 - HA GLN 19 lone 1 70 - 1 - HB3 HIS 111 - HA GLN 19 lone 0 79 - 0 - Peak 3142 from cnoeabs.peaks (7.87, 4.53, 55.95 ppm; 3.18 A): 0 out of 3 assignments used, low quality = 0.17: H ALA 47 - HA GLN 19 OK 17 76 - 23 - 7418=16, 9264/3.6=3...(4) HE22 GLN 49 - HA GLN 19 lone 5 48 - 10 - 6576/3.0=1, 6578/3.8=1, ~6569=1 H ARG 66 - HA GLN 19 lone 1 46 - 2 - Peak 3145 from cnoeabs.peaks (2.90, 2.90, 30.74 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 3146 from cnoeabs.peaks (2.95, 2.90, 30.74 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 3150 from cnoeabs.peaks (2.90, 2.95, 30.74 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 3151 from cnoeabs.peaks (2.95, 2.95, 30.74 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 3153 from cnoeabs.peaks (7.87, 4.34, 57.25 ppm; 3.62 A): 0 out of 0 assignments used, low quality = 0.00: Peak 3154 from cnoeabs.peaks (4.34, 4.34, 57.25 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 3155 from cnoeabs.peaks (3.07, 4.34, 57.25 ppm; 2.66 A): 0 out of 0 assignments used, low quality = 0.00: Peak 3156 from cnoeabs.peaks (2.95, 4.34, 57.25 ppm; 2.83 A): 0 out of 0 assignments used, low quality = 0.00: Peak 3157 from cnoeabs.peaks (7.87, 3.07, 30.69 ppm; 4.42 A): 2 out of 6 assignments used, quality = 0.52: H ALA 47 + HB2 HIS 7 OK 32 76 - 42 - 7422=22, 7422/1.8=18...(5) H ALA 47 + HB3 HIS 7 OK 29 70 - 41 - 7422/1.8=20, 7422=20...(5) H ARG 66 - HB2 HIS 7 lone 1 46 - 1 - HE22 GLN 49 - HB2 HIS 7 lone 0 47 - 1 - H ARG 66 - HB3 HIS 7 lone 0 42 - 1 - HE22 GLN 49 - HB3 HIS 7 lone 0 43 - 1 - Peak 3158 from cnoeabs.peaks (4.34, 3.07, 30.69 ppm; 2.90 A): 0 out of 10 assignments used, low quality = 0.00: HA THR 5 - HB2 HIS 7 lone 3 78 - 3 - 8669/8668=1, 7421/7422=1 HA THR 5 - HB3 HIS 7 lone 2 73 - 3 - 7421/7422=1 HA GLN 86 - HB2 HIS 7 lone 1 55 - 2 - HA LYS 31 - HB2 HIS 7 lone 1 59 - 2 - 7421/7422=1 HA LYS 31 - HB3 HIS 7 lone 1 54 - 2 - HA ASN 85 - HB2 HIS 7 lone 1 64 - 1 - HA GLN 86 - HB3 HIS 7 lone 1 50 - 1 - HA ASN 85 - HB3 HIS 7 lone 1 59 - 1 - HA ALA 3 - HB2 HIS 7 lone 0 78 - 0 - HA ALA 3 - HB3 HIS 7 lone 0 72 - 0 - Peak 3159 from cnoeabs.peaks (3.07, 3.07, 30.69 ppm; diagonal): 2 out of 2 assignments used, quality = 0.75: HB2 HIS 7 + HB2 HIS 7 OK 55 55 - 100 HB3 HIS 7 + HB3 HIS 7 OK 46 46 - 100 Peak 3160 from cnoeabs.peaks (2.95, 3.07, 30.69 ppm; 2.40 A): 0 out of 22 assignments used, low quality = 0.00: HB2 ASN 71 - HB2 HIS 7 lone 6 76 - 8 - 2259=3, ~86=1 HB2 ASN 71 - HB3 HIS 7 lone 5 70 - 8 - 2259/1.8=3, 1.8/86=1 HB3 PHE 104 - HB3 HIS 7 lone 2 62 - 4 - 4.4/10868=2 HB2 PHE 104 - HB3 HIS 7 lone 2 60 - 4 - 4.4/10868=2 HB3 PHE 104 - HB2 HIS 7 lone 1 68 - 2 - HB2 PHE 104 - HB2 HIS 7 lone 1 65 - 2 - HE2 LYS 52 - HB2 HIS 7 lone 1 76 - 1 - HB3 ASP 82 - HB2 HIS 7 lone 1 72 - 1 - HE2 LYS 31 - HB2 HIS 7 lone 1 73 - 1 - HE3 LYS 31 - HB2 HIS 7 lone 1 73 - 1 - HB2 TRP 60 - HB2 HIS 7 lone 1 75 - 1 - HB3 ASP 82 - HB3 HIS 7 lone 1 67 - 1 - HE2 LYS 52 - HB3 HIS 7 lone 1 70 - 1 - HE3 LYS 31 - HB3 HIS 7 lone 0 68 - 1 - HE2 LYS 31 - HB3 HIS 7 lone 0 68 - 1 - HB2 TRP 60 - HB3 HIS 7 lone 0 69 - 1 - HD2 ARG 44 - HB2 HIS 7 lone 0 72 - 0 - HD3 ARG 44 - HB2 HIS 7 lone 0 72 - 0 - HD2 ARG 44 - HB3 HIS 7 lone 0 67 - 0 - HD3 ARG 44 - HB3 HIS 7 lone 0 66 - 0 - HB3 HIS 111 - HB2 HIS 7 lone 0 77 - 0 - HB3 HIS 111 - HB3 HIS 7 lone 0 72 - 0 - Peak 3162 from cnoeabs.peaks (4.34, 2.95, 30.69 ppm; 3.03 A): 0 out of 0 assignments used, low quality = 0.00: Peak 3163 from cnoeabs.peaks (3.07, 2.95, 30.69 ppm; 2.40 A): 0 out of 0 assignments used, low quality = 0.00: Peak 3164 from cnoeabs.peaks (2.95, 2.95, 30.69 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 3205 from cnoeabs.peaks (7.66, 3.81, 57.36 ppm; 3.53 A): 1 out of 11 assignments used, quality = 1.00: * H LYS 84 + HA LYS 84 OK 100 100 - 100 - 2.9=100 QD PHE 79 - HA LYS 84 OK 21 81 - 27 - 5668=2, 2.4/2513=2...(13) HD21 ASN 108 - HA LYS 84 OK 16 95 - 18 - 3.5/3214=2, 3227/3.0=2...(7) H LEU 51 - HA LYS 84 OK 12 63 - 19 - 4.6/10663=3, ~1447=2...(8) H VAL 69 - HA LYS 84 OK 10 85 - 12 - ~11179=2, 3227/3.0=2, ~11178=2 H GLU 94 - HA LYS 84 lone 9 98 - 10 - 7462/3.6=1, 3227/3.0=1...(4) H GLU 54 - HA LYS 84 lone 8 91 - 9 - 7451=1, 7462/3.6=1 HE3 TRP 16 - HA LYS 84 lone 8 90 - 9 - HE22 GLN 96 - HA LYS 84 lone 6 94 - 6 - HD21 ASN 20 - HA LYS 84 lone 3 87 - 3 - HE21 GLN 19 - HA LYS 84 lone 2 82 - 2 - Peak 3206 from cnoeabs.peaks (3.81, 3.81, 57.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 84 + HA LYS 84 OK 100 100 - 100 Peak 3207 from cnoeabs.peaks (0.84, 3.81, 57.36 ppm; 3.57 A): 1 out of 16 assignments used, quality = 1.00: * HB2 LYS 84 + HA LYS 84 OK 100 100 - 100 - 3.0=100 QD1 LEU 12 - HA LYS 84 OK 35 99 - 35 - 2.1/8078=6, 8069=4...(13) QD1 LEU 109 - HA LYS 84 OK 34 100 - 34 - 10740/2.9=7, ~10739=5...(11) QD2 LEU 17 - HA LYS 84 OK 28 100 - 28 - 10711=4, 486/4.0=2...(10) HG LEU 15 - HA LYS 84 OK 25 100 - 25 - 2.1/8830=3, 2.1/8099=3...(9) QD1 LEU 17 - HA LYS 84 OK 24 100 - 25 - 2.1/10711=3, 2.1/3210=2...(8) QG2 ILE 23 - HA LYS 84 OK 21 68 - 31 - 8912=5, 3.3/8919=4...(10) QD1 LEU 51 - HA LYS 84 OK 20 93 - 21 - 2.1/10424=2, 8069=2...(5) HD2 LYS 98 - HA LYS 84 OK 20 79 - 25 - 1.8/2747=4, 2737=3...(9) QG2 ILE 11 - HA LYS 84 OK 12 98 - 12 - 2.9/8919=2, ~11180=1 QG2 VAL 25 - HA LYS 84 OK 11 99 - 11 - 2.1/8953=2, 8069=1 QG2 VAL 102 - HA LYS 84 OK 10 100 - 10 - 10711=2, 10212/8078=1 QG1 VAL 6 - HA LYS 84 lone 3 100 - 3 - QG2 VAL 6 - HA LYS 84 lone 3 100 - 3 - QD1 ILE 67 - HA LYS 84 lone 3 63 - 4 - QG1 VAL 103 - HA LYS 84 lone 2 71 - 3 - Peak 3208 from cnoeabs.peaks (1.52, 3.81, 57.36 ppm; 3.55 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LYS 84 + HA LYS 84 OK 100 100 - 100 - 3.0=100 HD2 LYS 88 - HA LYS 84 OK 35 100 - 35 - 6.0/10053=4, 3.0/3211=4...(18) HD3 LYS 88 - HA LYS 84 OK 35 100 - 35 - 6.0/10053=4, 3.0/3211=4...(18) HG LEU 12 - HA LYS 84 OK 35 99 - 35 - 2.1/8078=6, 2.1/3207=3...(12) HG LEU 109 - HA LYS 84 OK 33 95 - 35 - ~10739=5, ~10740=4...(12) QB ALA 73 - HA LYS 84 OK 32 100 - 32 - 2329=6, 2.9/7034=4...(12) HB3 LEU 83 - HA LYS 84 OK 30 59 - 51 - 10558/2.9=5, 3.0/3212=5...(25) HB3 LEU 109 - HA LYS 84 OK 19 63 - 29 - ~10739=4, ~10740=3...(8) HB3 LEU 51 - HA LYS 84 OK 17 70 - 25 - 4.2/10663=4, 3.1/10424=2...(7) HB3 LYS 58 - HA LYS 84 lone 5 68 - 7 - HG2 PRO 43 - HA LYS 84 lone 4 61 - 6 - Peak 3209 from cnoeabs.peaks (1.21, 3.81, 57.36 ppm; 3.55 A): 2 out of 8 assignments used, quality = 0.95: * HG2 LYS 84 + HA LYS 84 OK 86 100 - 86 - 4.0=71, 1.8/3210=12...(19) HD2 LYS 84 + HA LYS 84 OK 65 100 - 66 - 5.4=29, 2.9/3210=9...(19) HG2 LYS 88 - HA LYS 84 OK 38 99 - 39 - 4.9/10053=6, 3.0/3210=4...(15) HB2 LEU 83 - HA LYS 84 OK 36 73 - 49 - ~10558=6, 1.8/10554=5...(22) HG13 ILE 23 - HA LYS 84 OK 28 88 - 32 - 2.1/8919=5, 3.2/8912=4...(13) HB2 LEU 12 - HA LYS 84 OK 25 85 - 29 - 3.1/8078=5, 3.0/3208=3...(9) HB3 LEU 15 - HA LYS 84 OK 19 93 - 20 - 3.1/8830=3, 3.1/8099=2...(7) HD2 LYS 52 - HA LYS 84 OK 11 61 - 17 - 6.0/10663=2, 3.0/3214=2 Peak 3210 from cnoeabs.peaks (1.38, 3.81, 57.36 ppm; 3.44 A): 3 out of 10 assignments used, quality = 0.96: * HG3 LYS 84 + HA LYS 84 OK 82 100 - 82 - 4.0=65, 1.8/3211=10...(19) HD3 LYS 84 + HA LYS 84 OK 61 100 - 61 - 5.4=26, 2.9/3211=8...(17) HG LEU 83 + HA LYS 84 OK 40 87 - 46 - ~10590=5, 2.1/10580=5...(18) HB2 LYS 88 - HA LYS 84 OK 35 96 - 37 - 3.9/10053=7, 3406/4.0=4...(18) HG LEU 17 - HA LYS 84 OK 16 99 - 16 - 2.1/10711=3, 2.1/3207=2 HB3 LYS 52 - HA LYS 84 OK 15 92 - 16 - 4.0/10663=4, 4.7/3214=1...(5) HD3 LYS 58 - HA LYS 84 lone 6 97 - 6 - QB ALA 64 - HA LYS 84 lone 4 100 - 4 - HG3 LYS 31 - HA LYS 84 lone 3 100 - 3 - QB ALA 3 - HA LYS 84 lone 1 99 - 1 - Peak 3211 from cnoeabs.peaks (1.20, 3.81, 57.36 ppm; 3.62 A): 2 out of 7 assignments used, quality = 0.96: HG2 LYS 84 + HA LYS 84 OK 88 100 - 89 - 4.0=75, 1.8/3210=12...(19) * HD2 LYS 84 + HA LYS 84 OK 67 100 - 67 - 5.4=30, 2.9/3210=9...(19) HG2 LYS 88 - HA LYS 84 OK 40 100 - 40 - 4.9/10053=6, 3.0/3210=4...(16) HB2 LEU 83 - HA LYS 84 OK 32 63 - 50 - ~10558=6, 1.8/10554=5...(21) HB2 LEU 12 - HA LYS 84 OK 28 92 - 30 - 3.1/8078=5, 3.0/3208=3...(9) HG13 ILE 23 - HA LYS 84 OK 27 81 - 33 - 2.1/8919=5, 3.2/8912=4...(12) HB3 LEU 15 - HA LYS 84 OK 18 87 - 21 - 3.1/8830=3, 3.1/8099=3...(8) Peak 3212 from cnoeabs.peaks (1.37, 3.81, 57.36 ppm; 3.44 A): 3 out of 10 assignments used, quality = 0.96: HG3 LYS 84 + HA LYS 84 OK 82 100 - 82 - 4.0=65, 1.8/3211=10...(19) * HD3 LYS 84 + HA LYS 84 OK 61 100 - 61 - 5.4=26, 2.9/3211=8...(17) HG LEU 83 + HA LYS 84 OK 42 92 - 46 - 10592/2.9=5, ~10590=5...(19) HB2 LYS 88 - HA LYS 84 OK 34 92 - 37 - 3.9/10053=7, 3406/4.0=3...(18) HG LEU 17 - HA LYS 84 OK 15 98 - 16 - 2.1/10711=3, 2.1/3207=2 HB3 LYS 52 - HA LYS 84 OK 14 87 - 16 - 4.0/10663=4, 4.7/3214=1...(5) HD3 LYS 58 - HA LYS 84 lone 6 99 - 6 - 7448/2.9=1 QB ALA 64 - HA LYS 84 lone 4 100 - 4 - HG3 LYS 31 - HA LYS 84 lone 3 100 - 3 - QB ALA 3 - HA LYS 84 lone 1 97 - 1 - Peak 3213 from cnoeabs.peaks (2.69, 3.81, 57.36 ppm; 5.00 A): 2 out of 5 assignments used, quality = 0.94: * HE2 LYS 84 + HA LYS 84 OK 88 100 - 88 - 6.0=57, 1.8/3214=15...(21) HB2 ASN 87 + HA LYS 84 OK 51 100 - 52 - 3.0/10052=19...(9) HB2 ASP 82 - HA LYS 84 OK 30 95 - 32 - 10372/2.9=9, 4.3/10664=6...(9) HB3 PHE 10 - HA LYS 84 OK 17 65 - 26 - 1.8/3214=4, ~8723=2...(12) HB2 PHE 40 - HA LYS 84 OK 11 71 - 15 - 10372/2.9=3, ~10748=2 Peak 3214 from cnoeabs.peaks (2.80, 3.81, 57.36 ppm; 4.89 A): 3 out of 8 assignments used, quality = 0.94: * HE3 LYS 84 + HA LYS 84 OK 86 100 - 86 - 6.0=53, 1.8/3213=17...(18) HB2 ASN 108 + HA LYS 84 OK 36 92 - 39 - 10734/3.0=7, ~10735=5...(15) HE3 LYS 52 + HA LYS 84 OK 28 100 - 28 - 3294=3, 7.1/10663=3...(12) HB3 ASN 108 - HA LYS 84 OK 27 75 - 36 - ~10734=6, 10735/3.0=6...(12) HB2 PHE 10 - HA LYS 84 OK 23 90 - 25 - 1.8/3213=3, 3236/3.0=3...(13) HB2 TRP 48 - HA LYS 84 OK 15 97 - 15 - ~9301=3, 4.6/10664=2...(7) HG2 GLN 81 - HA LYS 84 OK 10 93 - 11 - 10611/4.8=4, 4.9/10624=2 HD2 ARG 66 - HA LYS 84 lone 7 100 - 7 - Peak 3215 from cnoeabs.peaks (8.77, 3.81, 57.36 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: * H ASN 85 + HA LYS 84 OK 100 100 - 100 - 3.6=100 H ILE 23 - HA LYS 84 OK 16 65 - 24 - 4.0/8912=5, 5.0/8919=4...(6) H GLU 63 - HA LYS 84 OK 11 79 - 14 - 7460/2.9=4, 3237/3.0=2 H ILE 90 - HA LYS 84 poor 10 92 - 11 - 7460/2.9=3, 3237/3.0=2 H ALA 45 - HA LYS 84 lone 5 70 - 7 - 3304/4.8=1 Peak 3216 from cnoeabs.peaks (7.66, 0.84, 30.09 ppm; 6.00 A): 1 out of 11 assignments used, quality = 1.00: * H LYS 84 + HB2 LYS 84 OK 100 100 - 100 - 4.0=100 HD21 ASN 108 - HB2 LYS 84 OK 42 95 - 45 - 3.5/10734=9, 3.5/10735=9...(14) QD PHE 79 - HB2 LYS 84 OK 31 81 - 39 - 2.4/3217=5, 3205/3.0=5...(14) H VAL 69 - HB2 LYS 84 OK 29 85 - 34 - 3.0/11179=12, ~11178=7...(9) H GLU 94 - HB2 LYS 84 OK 23 98 - 24 - 3.0/11179=5, ~11178=4...(6) H LEU 51 - HB2 LYS 84 OK 17 63 - 27 - 3205/3.0=3, 4.6/6643=3...(13) H GLU 54 - HB2 LYS 84 OK 17 91 - 19 - 3205/3.0=2, 7462/4.7=2...(5) HE3 TRP 16 - HB2 LYS 84 OK 13 90 - 15 - 3205/3.0=2, 4.2/3217=2...(6) HD21 ASN 20 - HB2 LYS 84 poor 10 87 - 11 - 3.5/8595=2, 3.5/8596=2, 8864=1 HE22 GLN 96 - HB2 LYS 84 poor 10 94 - 10 - 7462/4.7=2, 3205/3.0=1 HE21 GLN 19 - HB2 LYS 84 lone 6 82 - 7 - Peak 3217 from cnoeabs.peaks (3.81, 0.84, 30.09 ppm; 5.52 A): 2 out of 11 assignments used, quality = 1.00: * HA LYS 84 + HB2 LYS 84 OK 100 100 - 100 - 3.0=100 HA ALA 73 + HB2 LYS 84 OK 50 100 - 50 - 3228/1.8=7, ~2329=5...(21) HB2 PHE 79 - HB2 LYS 84 OK 43 96 - 45 - 2506/4.0=7, 3228/1.8=5...(20) HB2 SER 105 - HB2 LYS 84 OK 28 100 - 28 - 3228/1.8=3, ~3228=3...(15) HB3 SER 105 - HB2 LYS 84 OK 28 100 - 28 - 3228/1.8=3, ~3228=3...(15) HA LYS 98 - HB2 LYS 84 OK 28 100 - 27 - 3228/1.8=3, ~2697=3...(14) HA TRP 80 - HB2 LYS 84 OK 20 70 - 29 - 10006/4.0=6, 9998/3.0=4...(13) HB3 TRP 16 - HB2 LYS 84 OK 17 82 - 21 - 437/4.0=3, 4.3/6187=2...(7) HA3 GLY 32 - HB2 LYS 84 poor 9 79 - 11 - 7463/4.7=2, ~6413=2, ~6407=1 HA ARG 44 - HB2 LYS 84 poor 8 65 - 12 - 1259/4.7=4, ~1261=1 HA3 GLY 97 - HB2 LYS 84 lone 3 63 - 4 - Peak 3218 from cnoeabs.peaks (0.84, 0.84, 30.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 84 + HB2 LYS 84 OK 100 100 - 100 Peak 3219 from cnoeabs.peaks (1.52, 0.84, 30.09 ppm; 4.41 A): 5 out of 11 assignments used, quality = 1.00: * HB3 LYS 84 + HB2 LYS 84 OK 100 100 - 100 - 1.8=100 HD2 LYS 88 + HB2 LYS 84 OK 62 100 - 62 - 3208/3.0=4, 3461/3.0=4...(36) HD3 LYS 88 + HB2 LYS 84 OK 62 100 - 62 - 3208/3.0=4, 3461/3.0=4...(36) HG LEU 12 + HB2 LYS 84 OK 53 99 - 54 - 3208/3.0=4, ~8078=4...(36) HG LEU 109 + HB2 LYS 84 OK 48 95 - 51 - ~11180=8, 2.1/3033=4...(27) QB ALA 73 - HB2 LYS 84 OK 40 100 - 40 - 2329/3.0=6, ~3228=4...(17) HB3 LEU 83 - HB2 LYS 84 OK 37 59 - 63 - 10558/4.0=6, 10554/3.0=4...(35) HB3 LEU 109 - HB2 LYS 84 OK 30 63 - 47 - ~11180=6, 1.8/3009=4...(22) HB3 LEU 51 - HB2 LYS 84 OK 19 70 - 28 - 4.2/6643=2, ~10424=2...(14) HB3 LYS 58 - HB2 LYS 84 poor 10 68 - 14 - ~1767=2, ~1756=1 HG2 PRO 43 - HB2 LYS 84 lone 5 61 - 8 - 2.3/11179=2, ~11178=1 Peak 3227 from cnoeabs.peaks (7.66, 1.52, 30.09 ppm; 3.97 A): 1 out of 22 assignments used, quality = 0.99: * H LYS 84 + HB3 LYS 84 OK 99 100 - 99 - 4.0=96, 7462/4.7=11...(20) HD21 ASN 108 - HB3 LYS 84 OK 20 95 - 21 - ~10734=3, ~10735=3...(8) H VAL 69 - HB3 LYS 84 OK 18 85 - 22 - 3.0/11178=5, ~11179=4...(7) QD PHE 79 - HB3 LYS 84 OK 18 81 - 22 - 3205/3.0=4, 2.4/3228=3...(8) H GLU 94 - HB3 LYS 84 OK 11 98 - 11 - 3.0/11178=2, ~11179=2...(5) H LEU 51 - HB3 LYS 84 poor 10 63 - 15 - 3205/3.0=2, 4.6/6640=1 H GLU 54 - HB3 LYS 84 lone 7 91 - 8 - 3205/3.0=1 H LYS 84 - HB3 LYS 58 poor 6 49 - 12 - 6681/3.0=1, 7448/3.6=1...(4) HE3 TRP 16 - HB3 LYS 84 lone 5 90 - 6 - 3205/3.0=1 HE22 GLN 96 - HB3 LYS 84 lone 5 94 - 5 - H GLU 54 - HB3 LYS 58 poor 4 40 - 11 - 6681/3.0=4, 9453/3.7=3 HD21 ASN 20 - HB3 LYS 84 lone 3 87 - 4 - HE21 GLN 19 - HB3 LYS 84 lone 2 82 - 2 - H VAL 69 - HB3 LYS 58 lone 2 36 - 5 - QD PHE 79 - HB3 LYS 58 lone 2 34 - 5 - H GLU 94 - HB3 LYS 58 lone 1 46 - 3 - H LEU 51 - HB3 LYS 58 lone 1 25 - 4 - HD21 ASN 108 - HB3 LYS 58 lone 1 43 - 1 - HE3 TRP 16 - HB3 LYS 58 lone 1 39 - 1 - HE22 GLN 96 - HB3 LYS 58 lone 0 42 - 1 - HE21 GLN 19 - HB3 LYS 58 lone 0 35 - 1 - HD21 ASN 20 - HB3 LYS 58 lone 0 37 - 1 - Peak 3228 from cnoeabs.peaks (3.81, 1.52, 30.09 ppm; 3.86 A): 1 out of 22 assignments used, quality = 1.00: * HA LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 3.0=100 HA ALA 73 - HB3 LYS 84 OK 36 100 - 36 - 2323=5, 8489/1.8=4...(17) HB2 PHE 79 - HB3 LYS 84 OK 25 96 - 26 - 2506/4.0=4, 2.4/3227=3...(14) HB2 SER 105 - HB3 LYS 84 OK 14 100 - 14 - 10253/1.8=1, ~3217=1...(5) HB3 SER 105 - HB3 LYS 84 OK 14 100 - 14 - 10253/1.8=1, ~3217=1...(5) HA LYS 98 - HB3 LYS 84 OK 14 100 - 14 - 2692/1.8=1, ~2697=1...(4) HA TRP 80 - HB3 LYS 84 OK 11 70 - 16 - 10006/4.0=3, 9998/3.0=2...(5) HB3 TRP 16 - HB3 LYS 84 lone 7 82 - 9 - 437/4.0=2 HA3 GLY 32 - HB3 LYS 84 lone 4 79 - 5 - HA LYS 84 - HB3 LYS 58 lone 4 49 - 8 - HA ARG 44 - HB3 LYS 84 lone 4 65 - 6 - 1259/4.7=2 HA ARG 44 - HB3 LYS 58 poor 3 26 - 13 - 9251/3.0=3, 1253/3.6=2, ~6527=2 HA LYS 98 - HB3 LYS 58 lone 2 48 - 5 - 2689/3.0=1 HA ALA 73 - HB3 LYS 58 lone 2 48 - 4 - HB2 PHE 79 - HB3 LYS 58 lone 2 44 - 4 - 11097/4.8=1 HA3 GLY 97 - HB3 LYS 84 lone 1 63 - 2 - HA TRP 80 - HB3 LYS 58 lone 1 28 - 3 - HB2 SER 105 - HB3 LYS 58 lone 0 48 - 1 - HB3 SER 105 - HB3 LYS 58 lone 0 48 - 1 - HA3 GLY 97 - HB3 LYS 58 lone 0 25 - 2 - HB3 TRP 16 - HB3 LYS 58 lone 0 35 - 1 - HA3 GLY 32 - HB3 LYS 58 lone 0 33 - 1 - Peak 3229 from cnoeabs.peaks (0.84, 1.52, 30.09 ppm; 3.69 A): 1 out of 32 assignments used, quality = 1.00: * HB2 LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 1.8=100 QD1 LEU 12 - HB3 LYS 84 OK 42 99 - 42 - 2.1/237=4, 3207/3.0=3...(19) QD1 LEU 109 - HB3 LYS 84 OK 40 100 - 40 - 2.1/11180=8, 10740/4.0=6...(16) QD2 LEU 17 - HB3 LYS 84 OK 34 100 - 34 - 486/3.0=3, 10213/3.0=3...(11) QD1 LEU 17 - HB3 LYS 84 OK 31 100 - 31 - 478/3.0=2, 3207/3.0=2...(13) HG LEU 15 - HB3 LYS 84 OK 31 100 - 31 - 3207/3.0=2, ~400=2...(18) QG2 ILE 23 - HB3 LYS 84 OK 24 68 - 36 - 3.3/11180=7, 8912/3.0=3...(13) QD1 LEU 51 - HB3 LYS 84 OK 17 93 - 19 - 3207/3.0=2, ~10424=2...(4) QG2 ILE 11 - HB3 LYS 84 OK 15 98 - 16 - 2.9/11180=2, 4.3/6105=1 QG2 VAL 25 - HB3 LYS 84 OK 13 99 - 13 - 2.1/8944=2, ~8953=1 HD2 LYS 98 - HB3 LYS 84 OK 13 79 - 16 - 2737/3.0=2, ~2747=2, ~2717=1 HG LEU 15 - HB3 LYS 58 OK 11 49 - 22 - ~9547=6, ~9549=4...(7) QG2 VAL 102 - HB3 LYS 84 lone 10 100 - 10 - 10711/3.0=1 QD1 LEU 109 - HB3 LYS 58 poor 7 49 - 14 - 3037/3.0=2, 2.1/11180=2...(5) QD1 ILE 67 - HB3 LYS 58 poor 5 25 - 20 - 11166/3.0=4, 8431/3.6=2...(7) QG2 VAL 6 - HB3 LYS 58 lone 5 49 - 10 - ~1761=2, ~1783=1, ~1794=1 HB2 LYS 84 - HB3 LYS 58 lone 5 49 - 10 - ~1767=1 QG1 VAL 6 - HB3 LYS 58 lone 5 49 - 10 - ~1761=2, ~1783=1, ~1794=1 QG2 VAL 25 - HB3 LYS 58 lone 4 47 - 9 - ~8947=2, 2.1/8944=2...(4) QG2 ILE 11 - HB3 LYS 58 lone 4 45 - 8 - 8053/3.0=2 QD1 ILE 67 - HB3 LYS 84 lone 3 63 - 5 - QG1 VAL 6 - HB3 LYS 84 lone 3 100 - 3 - QG2 VAL 6 - HB3 LYS 84 lone 3 100 - 3 - QD1 LEU 12 - HB3 LYS 58 lone 2 48 - 5 - QD1 LEU 17 - HB3 LYS 58 lone 2 49 - 4 - QD2 LEU 17 - HB3 LYS 58 lone 2 49 - 4 - QD1 LEU 51 - HB3 LYS 58 lone 2 41 - 4 - QG1 VAL 103 - HB3 LYS 84 lone 2 71 - 3 - HD2 LYS 98 - HB3 LYS 58 lone 2 33 - 5 - QG2 VAL 102 - HB3 LYS 58 lone 1 49 - 2 - QG2 ILE 23 - HB3 LYS 58 lone 1 27 - 3 - QG1 VAL 103 - HB3 LYS 58 lone 1 29 - 3 - Peak 3230 from cnoeabs.peaks (1.52, 1.52, 30.09 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 84 + HB3 LYS 84 OK 100 100 - 100 HB3 LYS 58 - HB3 LYS 58 OK 27 27 - 100 Peak 3231 from cnoeabs.peaks (1.21, 1.52, 30.09 ppm; 4.73 A): 6 out of 16 assignments used, quality = 1.00: * HG2 LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 3.0=100 HD2 LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 3.8=100 HG2 LYS 88 + HB3 LYS 84 OK 69 99 - 70 - 3426/3.0=6, 1.8/3441=6...(38) HB2 LEU 83 + HB3 LYS 84 OK 50 73 - 68 - 4.2/3227=14, 3.1/10564=6...(35) HB2 LEU 12 + HB3 LYS 84 OK 49 85 - 57 - 3.1/237=4, 205=4...(36) HG13 ILE 23 + HB3 LYS 84 OK 47 88 - 53 - 2.1/11180=13, ~8919=5...(24) HB3 LEU 15 - HB3 LYS 84 OK 42 93 - 45 - 384/1.8=4, ~375=3...(29) HD2 LYS 52 - HB3 LYS 84 OK 24 61 - 40 - 3.0/3236=2, 1559/5.0=2...(21) HG2 LYS 88 - HB3 LYS 58 OK 11 47 - 23 - ~8150=3, 3426/3.6=2...(10) HB3 LEU 15 - HB3 LYS 58 OK 11 41 - 26 - ~9547=8, ~9549=6...(6) HB2 LEU 83 - HB3 LYS 58 poor 9 30 - 30 - ~9563=3, ~1767=3...(17) HG2 LYS 84 - HB3 LYS 58 poor 8 49 - 17 - ~1767=2, ~1756=2...(4) HD2 LYS 84 - HB3 LYS 58 poor 7 49 - 13 - ~1767=2, ~1756=2...(4) HD2 LYS 52 - HB3 LYS 58 poor 3 24 - 13 - ~10442=2, ~1767=1 HB2 LEU 12 - HB3 LYS 58 lone 3 36 - 7 - 4.5/6114=1 HG13 ILE 23 - HB3 LYS 58 lone 2 38 - 6 - Peak 3232 from cnoeabs.peaks (1.38, 1.52, 30.09 ppm; 5.82 A): 5 out of 20 assignments used, quality = 1.00: * HG3 LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 3.0=100 HD3 LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 3.8=100 HB2 LYS 88 + HB3 LYS 84 OK 74 96 - 78 - 3406/3.0=9, 3406/3.8=8...(32) HG LEU 83 + HB3 LYS 84 OK 66 87 - 76 - 10592/4.0=11, 3212/3.0=8...(35) HG LEU 17 + HB3 LYS 84 OK 51 99 - 52 - ~486=4, ~10213=4...(28) HD3 LYS 58 - HB3 LYS 58 OK 45 45 - 100 - 3.6=100 HB3 LYS 52 - HB3 LYS 84 OK 36 92 - 39 - 4.7/3236=3, 4.0/6640=3...(20) HG3 LYS 31 - HB3 LYS 58 OK 24 49 - 51 - 1767/1.8=7, 1789/3.0=6...(20) HD3 LYS 58 - HB3 LYS 84 OK 18 97 - 19 - 7448/4.0=2, ~1789=2...(5) HG3 LYS 84 - HB3 LYS 58 OK 16 49 - 32 - 1767/1.8=4, 1756/3.0=3...(11) HG LEU 83 - HB3 LYS 58 OK 15 37 - 40 - 1767/1.8=5, 1789/3.0=4...(18) HB2 LYS 88 - HB3 LYS 58 OK 15 44 - 33 - ~8150=5, 1767/1.8=4...(13) HD3 LYS 84 - HB3 LYS 58 OK 14 49 - 28 - 1767/1.8=3, 1756/3.0=3...(10) QB ALA 64 - HB3 LYS 84 OK 14 100 - 13 - ~9682=1, 7457/4.0=1...(5) QB ALA 64 - HB3 LYS 58 OK 11 49 - 23 - 1767/1.8=4, 6752/3.7=4...(6) HB3 LYS 52 - HB3 LYS 58 OK 11 41 - 26 - ~9562=4, 1767/1.8=2...(12) HG3 LYS 31 - HB3 LYS 84 lone 9 100 - 9 - HG LEU 17 - HB3 LYS 58 poor 6 48 - 13 - 11145/3.7=3, 1756/3.0=2...(4) QB ALA 3 - HB3 LYS 84 lone 3 99 - 3 - QB ALA 3 - HB3 LYS 58 lone 2 47 - 4 - Peak 3233 from cnoeabs.peaks (1.20, 1.52, 30.09 ppm; 5.01 A): 4 out of 14 assignments used, quality = 1.00: * HD2 LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 3.8=100 HG2 LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 3.0=100 HG2 LYS 88 + HB3 LYS 84 OK 73 100 - 73 - 3426/3.0=6, ~3439=6...(37) HB2 LEU 12 + HB3 LYS 84 OK 56 92 - 61 - 205=5, 3.1/237=5...(41) HB2 LEU 83 - HB3 LYS 84 OK 45 63 - 71 - 4.2/3227=16, 3.1/10564=6...(37) HG13 ILE 23 - HB3 LYS 84 OK 45 81 - 56 - 2.1/11180=14, ~8919=5...(24) HB3 LEU 15 - HB3 LYS 84 OK 42 87 - 49 - ~375=4, ~11249=3, ~376=3...(29) HG2 LYS 88 - HB3 LYS 58 OK 12 49 - 25 - ~8150=3, 3426/3.6=2...(12) HB3 LEU 15 - HB3 LYS 58 OK 11 37 - 29 - ~9547=8, ~9549=7...(6) HG2 LYS 84 - HB3 LYS 58 poor 9 49 - 18 - ~1767=3, ~1756=2...(4) HB2 LEU 83 - HB3 LYS 58 poor 8 25 - 32 - ~9563=3, ~1767=3...(17) HD2 LYS 84 - HB3 LYS 58 poor 7 49 - 15 - ~1767=2, ~1756=2...(4) HB2 LEU 12 - HB3 LYS 58 lone 3 41 - 8 - 4.5/6114=1 HG13 ILE 23 - HB3 LYS 58 lone 2 34 - 6 - Peak 3234 from cnoeabs.peaks (1.37, 1.52, 30.09 ppm; 5.82 A): 6 out of 20 assignments used, quality = 1.00: * HD3 LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 3.8=100 HG3 LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 3.0=100 HB2 LYS 88 + HB3 LYS 84 OK 71 92 - 78 - 3406/3.0=9, 3406/3.8=8...(32) HG LEU 83 + HB3 LYS 84 OK 70 92 - 76 - 10592/4.0=12, 3212/3.0=8...(35) HG LEU 17 + HB3 LYS 84 OK 51 98 - 52 - ~486=4, ~10213=4...(28) HD3 LYS 58 + HB3 LYS 58 OK 47 47 - 100 - 3.6=100 HB3 LYS 52 - HB3 LYS 84 OK 34 87 - 39 - 4.7/3236=3, 4.0/6640=3...(20) HG3 LYS 31 - HB3 LYS 58 OK 25 49 - 51 - 1767/1.8=7, 1789/3.0=6...(20) HD3 LYS 58 - HB3 LYS 84 OK 19 99 - 19 - 7448/4.0=2, ~1789=2...(5) HG LEU 83 - HB3 LYS 58 OK 16 41 - 40 - 1767/1.8=5, 1789/3.0=4...(18) HG3 LYS 84 - HB3 LYS 58 OK 16 49 - 32 - 1767/1.8=4, 1756/3.0=3...(11) HD3 LYS 84 - HB3 LYS 58 OK 14 49 - 29 - 1767/1.8=3, 1756/3.0=3...(10) QB ALA 64 - HB3 LYS 84 OK 14 100 - 13 - ~9682=1, 7457/4.0=1...(5) HB2 LYS 88 - HB3 LYS 58 OK 14 41 - 34 - ~8150=5, 1767/1.8=4...(13) QB ALA 64 - HB3 LYS 58 OK 12 49 - 24 - 1767/1.8=4, 1756/3.0=4...(6) HB3 LYS 52 - HB3 LYS 58 poor 10 37 - 27 - ~9562=4, 1767/1.8=3...(12) HG3 LYS 31 - HB3 LYS 84 lone 9 100 - 9 - HG LEU 17 - HB3 LYS 58 poor 6 46 - 13 - 11145/3.7=3, 1756/3.0=2...(4) QB ALA 3 - HB3 LYS 84 lone 3 97 - 3 - QB ALA 3 - HB3 LYS 58 lone 2 45 - 4 - Peak 3236 from cnoeabs.peaks (2.80, 1.52, 30.09 ppm; 6.00 A): 2 out of 16 assignments used, quality = 1.00: * HE3 LYS 84 + HB3 LYS 84 OK 100 100 - 100 - 5.0=100 HB2 ASN 108 + HB3 LYS 84 OK 50 92 - 55 - 10734/1.8=10, ~10735=9...(21) HE3 LYS 52 - HB3 LYS 84 OK 43 100 - 43 - 3214/3.0=5, 3280/3.8=4...(20) HB2 PHE 10 - HB3 LYS 84 OK 41 90 - 46 - 3214/3.0=4, ~8723=4...(24) HB3 ASN 108 - HB3 LYS 84 OK 39 75 - 52 - ~10734=9, 10735/1.8=7...(21) HD2 ARG 66 - HB3 LYS 58 OK 37 49 - 75 - 9716/1.8=11, ~9719=10...(30) HB2 TRP 48 - HB3 LYS 84 OK 19 97 - 20 - 3.0/9314=4, 3214/3.0=3...(5) HG2 GLN 81 - HB3 LYS 84 OK 14 93 - 15 - 3.7/11173=6, 3214/3.0=2 HB2 PHE 10 - HB3 LYS 58 OK 13 39 - 34 - ~11042=7, ~10792=6...(8) HD2 ARG 66 - HB3 LYS 84 lone 10 100 - 10 - 3214/3.0=1 HE3 LYS 84 - HB3 LYS 58 poor 8 49 - 17 - ~1767=3, ~1756=2...(4) HE3 LYS 52 - HB3 LYS 58 poor 7 48 - 14 - ~10442=2, ~1764=1...(4) HB2 TRP 48 - HB3 LYS 58 lone 3 45 - 6 - HG2 GLN 81 - HB3 LYS 58 lone 2 41 - 5 - 10636/3.7=1 HB2 ASN 108 - HB3 LYS 58 lone 2 41 - 4 - HB3 ASN 108 - HB3 LYS 58 lone 1 31 - 4 - Peak 3237 from cnoeabs.peaks (8.77, 1.52, 30.09 ppm; 5.15 A): 1 out of 10 assignments used, quality = 1.00: * H ASN 85 + HB3 LYS 84 OK 100 100 - 100 - 4.7=100 H ILE 23 - HB3 LYS 84 OK 22 65 - 33 - 5.0/11180=9, 3215/3.0=4...(12) H ILE 90 - HB3 LYS 84 OK 12 92 - 13 - 7460/4.0=3, 3215/3.0=3...(4) H GLU 63 - HB3 LYS 84 OK 11 79 - 14 - 7460/4.0=4, 3215/3.0=3...(4) H ALA 45 - HB3 LYS 84 lone 4 70 - 6 - 3215/3.0=1 H GLU 63 - HB3 LYS 58 poor 4 33 - 11 - 9659/3.6=3, ~9662=2...(4) H ALA 45 - HB3 LYS 58 poor 3 28 - 11 - 6549/3.0=2, 6542/3.6=2 H ASN 85 - HB3 LYS 58 lone 3 49 - 5 - H ILE 90 - HB3 LYS 58 lone 1 41 - 3 - H ILE 23 - HB3 LYS 58 lone 1 26 - 4 - Peak 3239 from cnoeabs.peaks (3.81, 1.21, 27.31 ppm; 3.65 A): 2 out of 22 assignments used, quality = 0.96: * HA LYS 84 + HG2 LYS 84 OK 90 100 - 90 - 4.0=77, 3210/1.8=12...(19) HA LYS 84 + HD2 LYS 84 OK 65 95 - 68 - 5.4=31, 3210/2.9=9...(19) HA ALA 73 - HG2 LYS 84 OK 23 100 - 23 - 3228/3.0=4, 3250/1.8=3...(10) HA ALA 73 - HD2 LYS 84 OK 17 94 - 18 - 3228/3.8=3, 8489/3.8=2...(6) HB2 PHE 79 - HG2 LYS 84 OK 16 96 - 17 - 3228/3.0=3, 2506/5.1=2...(7) HB2 SER 105 - HG2 LYS 84 OK 13 100 - 13 - 3228/3.0=1, 3250/1.8=1 HB3 SER 105 - HG2 LYS 84 OK 13 100 - 13 - 3228/3.0=1, 3250/1.8=1 HB2 PHE 79 - HD2 LYS 84 OK 12 88 - 14 - 3228/3.8=2, 2506/6.2=2...(7) HB2 SER 105 - HD2 LYS 84 OK 10 94 - 11 - 3228/3.8=1, 3272/1.8=1...(4) HB3 SER 105 - HD2 LYS 84 OK 10 94 - 11 - 3228/3.8=1, 3272/1.8=1...(4) HA TRP 80 - HG2 LYS 84 OK 10 70 - 15 - 9998/1.8=2, 10006/5.1=2...(6) HA TRP 80 - HD2 LYS 84 poor 9 62 - 15 - 9998/1.8=2, 9998/2.9=2...(6) HA LYS 98 - HG2 LYS 84 lone 8 100 - 8 - 3228/3.0=1, 3217/3.0=1 HA LYS 98 - HD2 LYS 84 lone 7 94 - 7 - 3228/3.8=1, 3217/3.8=1 HB3 TRP 16 - HG2 LYS 84 lone 6 82 - 7 - 437/5.1=1, 4.3/10665=1 HB3 TRP 16 - HD2 LYS 84 lone 5 74 - 6 - HA3 GLY 32 - HG2 LYS 84 lone 3 79 - 3 - HA3 GLY 32 - HD2 LYS 84 lone 2 70 - 3 - HA ARG 44 - HG2 LYS 84 lone 2 65 - 2 - HA ARG 44 - HD2 LYS 84 lone 1 58 - 2 - HA3 GLY 97 - HG2 LYS 84 lone 1 63 - 2 - HA3 GLY 97 - HD2 LYS 84 lone 1 56 - 1 - Peak 3240 from cnoeabs.peaks (0.84, 1.21, 27.31 ppm; 3.83 A): 2 out of 32 assignments used, quality = 1.00: * HB2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.0=100 HB2 LYS 84 + HD2 LYS 84 OK 95 95 - 100 - 3.8=100 QD2 LEU 17 - HG2 LYS 84 OK 41 100 - 41 - 10213=5, 486/1.8=5...(18) HG LEU 15 - HG2 LYS 84 OK 40 100 - 40 - 2.1/399=4, 2.1/407=3...(21) QD1 LEU 12 - HG2 LYS 84 OK 40 99 - 40 - 2.1/235=3, 3229/3.0=3...(21) QD1 LEU 17 - HG2 LYS 84 OK 38 100 - 38 - 2.1/10213=4, 478/1.8=3...(19) HG LEU 15 - HD2 LYS 84 OK 36 95 - 38 - 2.1/399=3, 2.1/407=3...(19) QD2 LEU 17 - HD2 LYS 84 OK 35 94 - 37 - 10213=5, 486/1.8=4...(17) QD1 LEU 109 - HG2 LYS 84 OK 35 100 - 35 - 10740/5.1=5, 2.1/11183=5...(13) QD1 LEU 17 - HD2 LYS 84 OK 32 95 - 34 - 2.1/10213=4, 478/1.8=3...(18) QD1 LEU 12 - HD2 LYS 84 OK 30 93 - 32 - 2.1/235=3, 3229/3.8=2...(15) QG2 ILE 23 - HG2 LYS 84 OK 24 68 - 35 - 3.3/11183=4, ~11180=3...(12) QD1 LEU 109 - HD2 LYS 84 OK 22 95 - 24 - 10740/6.2=3, 2.1/11183=3...(10) QG2 ILE 23 - HD2 LYS 84 OK 16 60 - 27 - 3.3/11183=3, 2.1/616=2...(12) QG2 ILE 11 - HG2 LYS 84 OK 14 98 - 15 - 2.9/11183=2, ~11180=1...(4) QD1 LEU 51 - HG2 LYS 84 OK 13 93 - 14 - 3207/4.0=1, 3229/3.0=1 QG2 VAL 25 - HG2 LYS 84 OK 11 99 - 11 - QG2 ILE 11 - HD2 LYS 84 poor 10 90 - 11 - 2.9/11183=1, 3.2/8758=1 QG2 VAL 102 - HG2 LYS 84 lone 9 100 - 9 - 10213=1, 10711/4.0=1 QG2 VAL 25 - HD2 LYS 84 lone 9 93 - 10 - ~8154=1 QD1 LEU 51 - HD2 LYS 84 lone 7 85 - 9 - QG2 VAL 102 - HD2 LYS 84 lone 7 95 - 7 - 10213=1 HD2 LYS 98 - HG2 LYS 84 lone 7 79 - 9 - 2737/4.0=2 HD2 LYS 98 - HD2 LYS 84 lone 4 70 - 6 - 2737/5.4=1 QD1 ILE 67 - HG2 LYS 84 lone 4 63 - 6 - QD1 ILE 67 - HD2 LYS 84 lone 3 56 - 5 - QG2 VAL 6 - HG2 LYS 84 lone 3 100 - 3 - QG1 VAL 6 - HG2 LYS 84 lone 3 100 - 3 - QG2 VAL 6 - HD2 LYS 84 lone 2 95 - 2 - QG1 VAL 6 - HD2 LYS 84 lone 2 94 - 2 - QG1 VAL 103 - HG2 LYS 84 lone 1 71 - 2 - QG1 VAL 103 - HD2 LYS 84 lone 1 63 - 1 - Peak 3241 from cnoeabs.peaks (1.52, 1.21, 27.31 ppm; 4.29 A): 7 out of 22 assignments used, quality = 1.00: * HB3 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.0=100 HB3 LYS 84 + HD2 LYS 84 OK 95 95 - 100 - 3.8=100 HD3 LYS 88 + HG2 LYS 84 OK 71 100 - 72 - 3.0/3439=7, 3.7/3406=6...(41) HD2 LYS 88 + HG2 LYS 84 OK 71 100 - 72 - 3.0/3439=7, 3.7/3406=6...(41) HD2 LYS 88 + HD2 LYS 84 OK 65 95 - 68 - 3.0/3439=7, 3.7/3406=6...(41) HD3 LYS 88 + HD2 LYS 84 OK 65 95 - 68 - 3.0/3439=7, 3.7/3406=6...(41) HG LEU 12 + HG2 LYS 84 OK 49 99 - 49 - 2.1/235=4, 3219/3.0=3...(28) HG LEU 109 - HG2 LYS 84 OK 41 95 - 43 - ~11180=6, 2.1/11183=5...(23) HG LEU 12 - HD2 LYS 84 OK 36 92 - 39 - 2.1/235=3, 3219/3.8=3...(21) HB3 LEU 83 - HG2 LYS 84 OK 36 59 - 61 - 4.2/7454=5, 3.1/10563=5...(35) QB ALA 73 - HG2 LYS 84 OK 34 100 - 35 - 2329/4.0=4, 8492/3.0=3...(16) HB3 LEU 83 - HD2 LYS 84 OK 31 52 - 60 - 4.2/7456=5, 3.1/10563=4...(32) HG LEU 109 - HD2 LYS 84 OK 25 87 - 28 - 2.1/11183=4, ~11183=3...(14) HB3 LEU 109 - HG2 LYS 84 OK 24 63 - 37 - 3.1/11183=4, ~11180=4...(18) QB ALA 73 - HD2 LYS 84 OK 23 94 - 24 - 2329/5.4=3, 8492/3.8=3...(14) HB3 LEU 51 - HG2 LYS 84 OK 13 70 - 18 - 3208/4.0=2, 3219/3.0=1...(4) HB3 LEU 109 - HD2 LYS 84 OK 13 56 - 23 - 3.1/11183=3, 3017/3.8=2...(7) HB3 LYS 58 - HG2 LYS 84 poor 10 68 - 14 - ~1767=2, ~1756=2...(4) HB3 LYS 58 - HD2 LYS 84 poor 7 60 - 12 - ~1767=2, ~1756=1, ~1789=1 HB3 LEU 51 - HD2 LYS 84 poor 6 62 - 10 - 3219/3.8=1, 3208/5.4=1 HG2 PRO 43 - HG2 LYS 84 lone 4 61 - 6 - HG2 PRO 43 - HD2 LYS 84 lone 1 54 - 2 - Peak 3242 from cnoeabs.peaks (1.21, 1.21, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 94 94 - 100 Peak 3243 from cnoeabs.peaks (1.38, 1.21, 27.31 ppm; 2.76 A): 4 out of 20 assignments used, quality = 1.00: * HG3 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 1.8=100 HD3 LYS 84 + HD2 LYS 84 OK 95 95 - 100 - 1.8=100 HD3 LYS 84 + HG2 LYS 84 OK 87 100 - 87 - 2.9=83, 3.0/3299=3...(9) HG3 LYS 84 + HD2 LYS 84 OK 82 95 - 86 - 2.9=83, ~3255=3...(9) HB2 LYS 88 - HG2 LYS 84 OK 39 96 - 41 - 3406=5, 3.0/3439=4...(17) HB2 LYS 88 - HD2 LYS 84 OK 32 88 - 36 - 3406=4, 3.0/3439=3...(17) HG LEU 83 - HG2 LYS 84 OK 24 87 - 28 - 2.1/10563=3, 2.1/10568=2...(13) HG LEU 83 - HD2 LYS 84 OK 21 78 - 27 - 2.1/10563=3, 2.1/10568=2...(15) HG LEU 17 - HG2 LYS 84 OK 16 99 - 16 - 2.1/10213=2, ~486=1, 2.1/391=1 HG LEU 17 - HD2 LYS 84 OK 13 93 - 14 - 2.1/10213=2, ~486=1 HB3 LYS 52 - HD2 LYS 84 OK 13 84 - 15 - 2.9/11183=1 HB3 LYS 52 - HG2 LYS 84 poor 10 92 - 11 - HD3 LYS 58 - HG2 LYS 84 lone 5 97 - 5 - HD3 LYS 58 - HD2 LYS 84 lone 4 90 - 4 - QB ALA 64 - HG2 LYS 84 lone 4 100 - 4 - QB ALA 64 - HD2 LYS 84 lone 3 95 - 3 - HG3 LYS 31 - HG2 LYS 84 lone 2 100 - 2 - HG3 LYS 31 - HD2 LYS 84 lone 2 94 - 2 - QB ALA 3 - HG2 LYS 84 lone 0 99 - 0 - QB ALA 3 - HD2 LYS 84 lone 0 92 - 0 - Peak 3244 from cnoeabs.peaks (1.20, 1.21, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 95 95 - 100 Reference assignment not found: HD2 LYS 84 - HG2 LYS 84 Peak 3245 from cnoeabs.peaks (1.37, 1.21, 27.31 ppm; 2.76 A): 4 out of 20 assignments used, quality = 1.00: HG3 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 1.8=100 HD3 LYS 84 + HD2 LYS 84 OK 95 95 - 100 - 1.8=100 * HD3 LYS 84 + HG2 LYS 84 OK 87 100 - 87 - 2.9=83, 3.0/3299=3...(9) HG3 LYS 84 + HD2 LYS 84 OK 82 95 - 86 - 2.9=83, ~3255=3...(9) HB2 LYS 88 - HG2 LYS 84 OK 37 92 - 41 - 3406=4, 3.0/3439=4...(17) HB2 LYS 88 - HD2 LYS 84 OK 30 84 - 36 - 3406=4, 3.0/3439=3...(17) HG LEU 83 - HG2 LYS 84 OK 26 92 - 28 - 2.1/10563=3, 2.1/10568=2...(13) HG LEU 83 - HD2 LYS 84 OK 23 84 - 27 - 2.1/10563=3, 2.1/10568=2...(15) HG LEU 17 - HG2 LYS 84 OK 16 98 - 16 - 2.1/10213=2, ~486=1, 2.1/391=1 HG LEU 17 - HD2 LYS 84 OK 13 91 - 14 - 2.1/10213=2, ~486=1 HB3 LYS 52 - HD2 LYS 84 OK 12 78 - 15 - 2.9/11183=1 HB3 LYS 52 - HG2 LYS 84 poor 9 87 - 11 - HD3 LYS 58 - HG2 LYS 84 lone 5 99 - 5 - HD3 LYS 58 - HD2 LYS 84 lone 4 92 - 4 - QB ALA 64 - HG2 LYS 84 lone 4 100 - 4 - QB ALA 64 - HD2 LYS 84 lone 3 95 - 3 - HG3 LYS 31 - HG2 LYS 84 lone 2 100 - 2 - HG3 LYS 31 - HD2 LYS 84 lone 2 95 - 2 - QB ALA 3 - HG2 LYS 84 lone 0 97 - 0 - QB ALA 3 - HD2 LYS 84 lone 0 90 - 0 - Peak 3246 from cnoeabs.peaks (2.69, 1.21, 27.31 ppm; 3.94 A): 2 out of 10 assignments used, quality = 1.00: * HE2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.8=100 HE2 LYS 84 + HD2 LYS 84 OK 95 95 - 100 - 3.0=100 HB3 PHE 10 - HD2 LYS 84 OK 22 58 - 37 - 3279/1.8=3, 3288=3...(23) HB3 PHE 10 - HG2 LYS 84 OK 18 65 - 27 - 3279/2.9=2, 3257/1.8=2...(14) HB2 ASN 87 - HD2 LYS 84 OK 16 95 - 17 - 4.3/7558=4, 3213/5.4=3...(9) HB2 ASN 87 - HG2 LYS 84 OK 14 100 - 14 - 3213/4.0=4, 4.3/7558=4...(4) HB2 ASP 82 - HG2 LYS 84 OK 14 95 - 14 - 10372/5.1=4, 3213/4.0=3...(5) HB2 ASP 82 - HD2 LYS 84 OK 12 87 - 14 - 10372/6.2=2, 10403/1.8=2...(4) HB2 PHE 40 - HG2 LYS 84 lone 6 71 - 8 - 10372/5.1=1 HB2 PHE 40 - HD2 LYS 84 lone 5 63 - 8 - 10403/1.8=1 Peak 3247 from cnoeabs.peaks (2.80, 1.21, 27.31 ppm; 4.09 A): 2 out of 16 assignments used, quality = 1.00: * HE3 LYS 84 + HG2 LYS 84 OK 100 100 - 100 - 3.8=100 HE3 LYS 84 + HD2 LYS 84 OK 95 95 - 100 - 3.0=100 HE3 LYS 52 - HD2 LYS 84 OK 34 94 - 36 - 3280/1.8=3, 3299=3...(18) HB2 PHE 10 - HD2 LYS 84 OK 32 81 - 40 - 3280/1.8=3, 1.8/3246=3...(25) HE3 LYS 52 - HG2 LYS 84 OK 30 100 - 30 - 3258/1.8=3, 3280/2.9=3...(14) HB2 ASN 108 - HG2 LYS 84 OK 26 92 - 29 - 10734/3.0=5, ~10735=4...(15) HB2 PHE 10 - HG2 LYS 84 OK 26 90 - 29 - 3280/2.9=2, 1.8/3246=2...(17) HB2 ASN 108 - HD2 LYS 84 OK 22 84 - 27 - 10734/3.8=5, 3214/5.4=2...(11) HB3 ASN 108 - HG2 LYS 84 OK 20 75 - 26 - 10735/3.0=4, ~10734=4...(14) HB3 ASN 108 - HD2 LYS 84 OK 16 67 - 24 - 10735/3.8=4, 3214/5.4=2...(13) HB2 TRP 48 - HG2 LYS 84 lone 8 97 - 8 - 3214/4.0=1, ~9314=1 HB2 TRP 48 - HD2 LYS 84 lone 7 90 - 8 - ~8603=1 HD2 ARG 66 - HD2 LYS 84 lone 6 95 - 6 - HD2 ARG 66 - HG2 LYS 84 lone 5 100 - 5 - HG2 GLN 81 - HD2 LYS 84 lone 5 85 - 5 - HG2 GLN 81 - HG2 LYS 84 lone 4 93 - 4 - Peak 3249 from cnoeabs.peaks (7.66, 1.38, 27.31 ppm; 6.00 A): 2 out of 22 assignments used, quality = 1.00: * H LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 5.1=100 H LYS 84 + HD3 LYS 84 OK 95 95 - 99 - 6.2=92, 3227/3.8=21...(26) HD21 ASN 108 - HG3 LYS 84 OK 34 95 - 36 - ~10734=6, ~10735=5...(12) QD PHE 79 - HG3 LYS 84 OK 32 81 - 40 - 3205/4.0=5, 10899=5...(16) HD21 ASN 108 - HD3 LYS 84 OK 30 87 - 34 - 3216/3.8=5, 7332/3.0=4...(15) H VAL 69 - HG3 LYS 84 OK 29 85 - 34 - ~11179=7, ~11178=6...(9) QD PHE 79 - HD3 LYS 84 OK 25 72 - 35 - 10899=4, 3205/5.4=4...(14) H GLU 94 - HG3 LYS 84 OK 18 98 - 18 - ~11179=4, 3216/3.0=3...(5) H LEU 51 - HG3 LYS 84 OK 15 63 - 24 - 4.6/6646=3, 3205/4.0=3...(8) H VAL 69 - HD3 LYS 84 OK 15 77 - 20 - 4.0/11217=4, 3227/3.8=4...(6) H GLU 54 - HG3 LYS 84 OK 14 91 - 16 - 3216/3.0=2, 3205/4.0=2...(4) H GLU 54 - HD3 LYS 84 OK 12 83 - 15 - 3216/3.8=2, 3205/5.4=2...(4) H LEU 51 - HD3 LYS 84 OK 11 56 - 20 - 4.6/6646=3, 3205/5.4=2...(7) H GLU 94 - HD3 LYS 84 OK 11 91 - 11 - 3216/3.8=3, 3227/3.8=2 HE3 TRP 16 - HG3 LYS 84 poor 10 90 - 11 - 3205/4.0=2, 3216/3.0=2 HE3 TRP 16 - HD3 LYS 84 poor 8 81 - 10 - 3205/5.4=2, 3216/3.8=1 HE22 GLN 96 - HG3 LYS 84 lone 8 94 - 8 - 3205/4.0=1, 3216/3.0=1 HD21 ASN 20 - HG3 LYS 84 lone 7 87 - 8 - 3216/3.0=1, ~8595=1 HE22 GLN 96 - HD3 LYS 84 lone 6 86 - 7 - 3205/5.4=1, 3216/3.8=1 HD21 ASN 20 - HD3 LYS 84 lone 4 79 - 6 - 3216/3.8=1 HE21 GLN 19 - HG3 LYS 84 lone 4 82 - 5 - HE21 GLN 19 - HD3 LYS 84 lone 4 74 - 5 - Peak 3250 from cnoeabs.peaks (3.81, 1.38, 27.31 ppm; 3.63 A): 2 out of 22 assignments used, quality = 0.96: * HA LYS 84 + HG3 LYS 84 OK 89 100 - 89 - 4.0=76, 3211/1.8=11...(19) HA LYS 84 + HD3 LYS 84 OK 64 95 - 67 - 5.4=30, 3210/2.9=9...(17) HA ALA 73 - HG3 LYS 84 OK 22 100 - 22 - 3228/3.0=4, 3239/1.8=3...(10) HA ALA 73 - HD3 LYS 84 OK 17 94 - 18 - 3228/3.8=3, 8489/3.8=2...(6) HB2 PHE 79 - HG3 LYS 84 OK 16 96 - 17 - 3228/3.0=3, 2506/5.1=2...(7) HB2 PHE 79 - HD3 LYS 84 OK 13 88 - 15 - 3228/3.8=2, 2506/6.2=2...(8) HB2 SER 105 - HG3 LYS 84 OK 12 100 - 12 - 3228/3.0=1, 3239/1.8=1 HB3 SER 105 - HG3 LYS 84 OK 12 100 - 12 - 3228/3.0=1, 3239/1.8=1 HB2 SER 105 - HD3 LYS 84 poor 10 94 - 10 - 3228/3.8=1, 3261/1.8=1...(4) HB3 SER 105 - HD3 LYS 84 poor 10 94 - 10 - 3228/3.8=1, 3261/1.8=1...(4) HA TRP 80 - HG3 LYS 84 poor 9 70 - 13 - 9998=2, 10006/5.1=2...(5) HA LYS 98 - HG3 LYS 84 lone 8 100 - 8 - 3228/3.0=1, 3217/3.0=1 HA TRP 80 - HD3 LYS 84 poor 8 62 - 13 - 9998=2, 9998/2.9=2...(5) HA LYS 98 - HD3 LYS 84 lone 7 94 - 7 - 3228/3.8=1, 3217/3.8=1 HB3 TRP 16 - HG3 LYS 84 lone 6 82 - 8 - 4.3/6186=2, 437/5.1=1 HB3 TRP 16 - HD3 LYS 84 lone 5 74 - 7 - 4.3/6186=2 HA3 GLY 32 - HG3 LYS 84 lone 3 79 - 4 - 3.0/6407=1 HA3 GLY 32 - HD3 LYS 84 lone 3 71 - 4 - HA ARG 44 - HG3 LYS 84 lone 2 65 - 2 - HA ARG 44 - HD3 LYS 84 lone 1 58 - 2 - HA3 GLY 97 - HG3 LYS 84 lone 1 63 - 2 - HA3 GLY 97 - HD3 LYS 84 lone 1 56 - 1 - Peak 3251 from cnoeabs.peaks (0.84, 1.38, 27.31 ppm; 3.02 A): 2 out of 32 assignments used, quality = 1.00: * HB2 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.0=100 HB2 LYS 84 + HD3 LYS 84 OK 70 95 - 74 - 3.8=52, 3.0/3212=5...(26) QD2 LEU 17 - HG3 LYS 84 OK 29 100 - 29 - 486=4, 10213/1.8=3...(9) QD1 LEU 17 - HG3 LYS 84 OK 27 100 - 27 - 478=3, 2.1/486=3...(8) QD2 LEU 17 - HD3 LYS 84 OK 25 95 - 27 - 486=3, 10213/1.8=3...(7) HG LEU 15 - HG3 LYS 84 OK 23 100 - 23 - 478=2, 391/1.8=2, ~399=2...(11) QD1 LEU 17 - HD3 LYS 84 OK 23 95 - 25 - 478=3, 2.1/486=3...(9) QD1 LEU 12 - HG3 LYS 84 OK 22 99 - 22 - 3229/3.0=2, 227/1.8=2...(5) HG LEU 15 - HD3 LYS 84 OK 21 95 - 23 - 478=2, 391/1.8=1, ~399=1...(10) QD1 LEU 109 - HG3 LYS 84 OK 20 100 - 20 - 10740/5.1=3, ~11180=3...(6) QD1 LEU 12 - HD3 LYS 84 OK 15 94 - 16 - 3229/3.8=1, 227/1.8=1...(4) QD1 LEU 109 - HD3 LYS 84 OK 12 95 - 12 - 10740/6.2=2, 3229/3.8=1 QG2 ILE 23 - HG3 LYS 84 OK 12 68 - 17 - ~11180=2, 8912/4.0=2...(6) QG2 ILE 23 - HD3 LYS 84 poor 7 60 - 12 - ~11183=1, 8931/3.8=1 QD1 LEU 51 - HG3 LYS 84 lone 7 93 - 7 - QG2 ILE 11 - HG3 LYS 84 lone 7 98 - 7 - QG2 VAL 25 - HG3 LYS 84 lone 6 99 - 6 - QG2 VAL 102 - HG3 LYS 84 lone 5 100 - 5 - QG2 VAL 25 - HD3 LYS 84 lone 5 93 - 5 - QG2 ILE 11 - HD3 LYS 84 lone 5 91 - 5 - QD1 LEU 51 - HD3 LYS 84 lone 4 85 - 5 - QG2 VAL 102 - HD3 LYS 84 lone 4 95 - 4 - HD2 LYS 98 - HG3 LYS 84 lone 4 79 - 5 - 2737/4.0=1 QD1 ILE 67 - HG3 LYS 84 lone 3 63 - 5 - QD1 ILE 67 - HD3 LYS 84 lone 3 56 - 5 - HD2 LYS 98 - HD3 LYS 84 lone 2 71 - 3 - QG2 VAL 6 - HG3 LYS 84 lone 1 100 - 1 - QG1 VAL 6 - HG3 LYS 84 lone 1 100 - 1 - QG2 VAL 6 - HD3 LYS 84 lone 1 95 - 1 - QG1 VAL 6 - HD3 LYS 84 lone 1 95 - 1 - QG1 VAL 103 - HG3 LYS 84 lone 1 71 - 1 - QG1 VAL 103 - HD3 LYS 84 lone 0 64 - 1 - Peak 3252 from cnoeabs.peaks (1.52, 1.38, 27.31 ppm; 4.05 A): 6 out of 22 assignments used, quality = 1.00: * HB3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.0=100 HB3 LYS 84 + HD3 LYS 84 OK 95 95 - 100 - 3.8=100 HD2 LYS 88 + HG3 LYS 84 OK 64 100 - 64 - 3.0/3437=6, 3.0/3426=5...(36) HD3 LYS 88 + HG3 LYS 84 OK 64 100 - 64 - 3.0/3437=6, 3.0/3426=5...(36) HD3 LYS 88 + HD3 LYS 84 OK 58 95 - 61 - 3.0/3437=6, 3.0/3426=4...(38) HD2 LYS 88 + HD3 LYS 84 OK 58 95 - 61 - 3.0/3437=6, 3.0/3426=4...(38) HG LEU 12 - HG3 LYS 84 OK 40 99 - 40 - 3219/3.0=3, 3208/4.0=3...(25) HB3 LEU 83 - HG3 LYS 84 OK 34 59 - 57 - 1.8/10548=5, 4.2/7457=4...(34) HG LEU 109 - HG3 LYS 84 OK 33 95 - 35 - ~11180=5, ~11183=3...(19) QB ALA 73 - HG3 LYS 84 OK 30 100 - 31 - 2329/4.0=4, 8492/3.0=3...(16) HB3 LEU 83 - HD3 LYS 84 OK 29 52 - 56 - 1.8/10548=5, 3.1/2554=4...(31) HG LEU 12 - HD3 LYS 84 OK 28 93 - 30 - 3219/3.8=3, ~235=2...(14) QB ALA 73 - HD3 LYS 84 OK 20 94 - 21 - 8492/3.8=3, 2329/5.4=2...(12) HB3 LEU 109 - HG3 LYS 84 OK 20 63 - 31 - ~11180=4, ~11183=2...(12) HG LEU 109 - HD3 LYS 84 OK 18 87 - 21 - ~11183=2, 3219/3.8=2...(9) HB3 LYS 58 - HG3 LYS 84 OK 13 68 - 20 - 1.8/1767=2, 3.0/1756=2...(6) HB3 LEU 51 - HG3 LYS 84 OK 12 70 - 18 - 4.2/6646=2, 3208/4.0=1...(4) HB3 LYS 58 - HD3 LYS 84 OK 10 60 - 17 - 1.8/1767=2, 3.0/1756=2...(6) HB3 LEU 109 - HD3 LYS 84 poor 10 56 - 17 - 3017/3.8=2, ~11183=2, ~11182=1 HB3 LEU 51 - HD3 LYS 84 poor 7 62 - 11 - 4.2/6646=2 HG2 PRO 43 - HG3 LYS 84 lone 3 61 - 6 - HG2 PRO 43 - HD3 LYS 84 lone 1 54 - 2 - Peak 3253 from cnoeabs.peaks (1.21, 1.38, 27.31 ppm; 2.79 A): 4 out of 16 assignments used, quality = 1.00: * HG2 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 1.8=100 HD2 LYS 84 + HD3 LYS 84 OK 95 95 - 100 - 1.8=100 HD2 LYS 84 + HG3 LYS 84 OK 89 100 - 89 - 2.9=85, ~3245=3, ~3243=3...(11) HG2 LYS 84 + HD3 LYS 84 OK 85 95 - 89 - 2.9=85, 3299/3.0=3...(11) HG2 LYS 88 - HG3 LYS 84 OK 41 99 - 42 - 3426=5, 1.8/3437=5...(18) HG2 LYS 88 - HD3 LYS 84 OK 34 93 - 37 - 1.8/3437=5, 3426=5...(15) HB2 LEU 83 - HG3 LYS 84 OK 22 73 - 29 - 1.8/10544=2, 3.1/2551=2...(15) HB2 LEU 83 - HD3 LYS 84 OK 19 65 - 29 - 1.8/10544=3, 3.1/2554=2...(13) HB3 LEU 15 - HG3 LYS 84 OK 17 93 - 18 - ~375=1, 1.8/11249=1...(4) HB2 LEU 12 - HG3 LYS 84 OK 16 85 - 19 - 205/3.0=1, 3211/4.0=1 HG13 ILE 23 - HG3 LYS 84 OK 15 88 - 18 - ~11180=2, ~11183=2, 3209/4.0=1 HB3 LEU 15 - HD3 LYS 84 OK 15 85 - 17 - ~375=1, 1.8/11249=1, 3.0/478=1 HD2 LYS 52 - HD3 LYS 84 OK 13 54 - 24 - 1.8/1564=1, 1559/3.0=1...(5) HD2 LYS 52 - HG3 LYS 84 OK 12 61 - 20 - 1.8/1564=1, 3.0/3258=1 HB2 LEU 12 - HD3 LYS 84 OK 10 77 - 13 - HG13 ILE 23 - HD3 LYS 84 poor 10 80 - 12 - ~11183=1 Peak 3254 from cnoeabs.peaks (1.38, 1.38, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 95 95 - 100 Peak 3255 from cnoeabs.peaks (1.20, 1.38, 27.31 ppm; 2.87 A): 4 out of 14 assignments used, quality = 1.00: HG2 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 1.8=100 HD2 LYS 84 + HD3 LYS 84 OK 95 95 - 100 - 1.8=100 * HD2 LYS 84 + HG3 LYS 84 OK 94 100 - 94 - 2.9=93, ~3245=3, ~3243=3...(11) HG2 LYS 84 + HD3 LYS 84 OK 89 95 - 95 - 2.9=93, 3299/3.0=4...(12) HG2 LYS 88 - HG3 LYS 84 OK 44 100 - 44 - 3426=6, 1.8/3437=5...(18) HG2 LYS 88 - HD3 LYS 84 OK 37 95 - 39 - 3426=5, 1.8/3437=5...(15) HB2 LEU 83 - HG3 LYS 84 OK 19 63 - 31 - 1.8/10544=3, 3.1/2551=2...(15) HB2 LEU 12 - HG3 LYS 84 OK 18 92 - 20 - 205/3.0=1, 3211/4.0=1, 206/3.0=1 HB2 LEU 83 - HD3 LYS 84 OK 17 56 - 30 - 1.8/10544=3, 3.1/2554=2...(15) HB3 LEU 15 - HG3 LYS 84 OK 16 87 - 19 - ~375=2, 1.8/11249=1...(5) HG13 ILE 23 - HG3 LYS 84 OK 15 81 - 19 - ~11180=2, ~11183=2...(4) HB3 LEU 15 - HD3 LYS 84 OK 14 79 - 18 - ~375=1, 1.8/11249=1, 3.0/478=1 HB2 LEU 12 - HD3 LYS 84 OK 12 84 - 14 - 205/3.8=1 HG13 ILE 23 - HD3 LYS 84 poor 9 72 - 13 - ~11183=1 Peak 3256 from cnoeabs.peaks (1.37, 1.38, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 95 95 - 100 Reference assignment not found: HD3 LYS 84 - HG3 LYS 84 Peak 3257 from cnoeabs.peaks (2.69, 1.38, 27.31 ppm; 4.15 A): 2 out of 10 assignments used, quality = 1.00: * HE2 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.8=100 HE2 LYS 84 + HD3 LYS 84 OK 95 95 - 100 - 3.0=100 HB3 PHE 10 - HD3 LYS 84 OK 23 58 - 40 - 1.8/3258=3, 3246/1.8=3...(24) HB3 PHE 10 - HG3 LYS 84 OK 20 65 - 30 - 3246/1.8=2, 1.8/3258=2...(16) HB2 ASN 87 - HD3 LYS 84 OK 18 95 - 19 - 3213/5.4=4, 4.3/7556=3...(9) HB2 ASP 82 - HG3 LYS 84 OK 18 95 - 19 - 10372/5.1=4, 10403=3...(7) HB2 ASP 82 - HD3 LYS 84 OK 16 87 - 19 - 10403=3, 10372/6.2=3...(7) HB2 ASN 87 - HG3 LYS 84 OK 16 100 - 16 - 3213/4.0=5, 4.3/7556=4...(6) HB2 PHE 40 - HG3 LYS 84 lone 7 71 - 9 - 10372/5.1=1, 10403=1, 3213/4.0=1 HB2 PHE 40 - HD3 LYS 84 lone 6 64 - 10 - 10403=1 Peak 3258 from cnoeabs.peaks (2.80, 1.38, 27.31 ppm; 3.89 A): 2 out of 16 assignments used, quality = 1.00: * HE3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 - 3.8=100 HE3 LYS 84 + HD3 LYS 84 OK 95 95 - 100 - 3.0=100 HE3 LYS 52 - HD3 LYS 84 OK 35 94 - 37 - 3247/1.8=3, 3298=3...(17) HE3 LYS 52 - HG3 LYS 84 OK 31 100 - 31 - 3247/1.8=2, 3247/2.9=2...(18) HB2 PHE 10 - HD3 LYS 84 OK 30 81 - 37 - 3247/1.8=3, 1.8/3257=2...(21) HB2 PHE 10 - HG3 LYS 84 OK 24 90 - 27 - 1.8/3257=2, 3247/2.9=2...(13) HB2 ASN 108 - HG3 LYS 84 OK 24 92 - 26 - 10734/3.0=5, ~10735=3...(13) HB2 ASN 108 - HD3 LYS 84 OK 20 84 - 24 - 10734/3.8=4, 3214/5.4=2...(9) HB3 ASN 108 - HG3 LYS 84 OK 17 75 - 23 - 10735/3.0=4, ~10734=4...(12) HB3 ASN 108 - HD3 LYS 84 OK 14 67 - 21 - 10735/3.8=3, 2990/3.0=2...(9) HB2 TRP 48 - HG3 LYS 84 lone 7 97 - 7 - 3214/4.0=1 HB2 TRP 48 - HD3 LYS 84 lone 6 90 - 7 - ~8603=1 HD2 ARG 66 - HD3 LYS 84 lone 6 95 - 6 - HD2 ARG 66 - HG3 LYS 84 lone 5 100 - 5 - HG2 GLN 81 - HD3 LYS 84 lone 4 85 - 5 - HG2 GLN 81 - HG3 LYS 84 lone 4 93 - 4 - Peak 3261 from cnoeabs.peaks (3.81, 1.20, 27.51 ppm; 3.86 A): 2 out of 22 assignments used, quality = 0.98: HA LYS 84 + HG2 LYS 84 OK 92 95 - 96 - 4.0=91, 3210/1.8=13...(21) * HA LYS 84 + HD2 LYS 84 OK 74 100 - 74 - 5.4=37, 3210/2.9=10...(19) HA ALA 73 - HG2 LYS 84 OK 24 94 - 25 - 3228/3.0=4, 3250/1.8=3...(10) HA ALA 73 - HD2 LYS 84 OK 20 100 - 20 - 3228/3.8=3, 8489/3.8=2...(7) HB2 PHE 79 - HG2 LYS 84 OK 16 88 - 19 - 3228/3.0=3, 2506/5.1=3...(10) HB2 PHE 79 - HD2 LYS 84 OK 15 96 - 16 - 3228/3.8=2, 2506/6.2=2...(8) HB2 SER 105 - HG2 LYS 84 OK 13 94 - 14 - 3228/3.0=2, 3250/1.8=2...(7) HB3 SER 105 - HG2 LYS 84 OK 13 94 - 14 - 3228/3.0=2, 3250/1.8=2...(7) HB2 SER 105 - HD2 LYS 84 OK 12 100 - 12 - 3228/3.8=1, 3272/1.8=1...(4) HB3 SER 105 - HD2 LYS 84 OK 12 100 - 12 - 3228/3.8=1, 3272/1.8=1...(4) HA TRP 80 - HD2 LYS 84 OK 11 70 - 16 - 9998/1.8=3, 9998/2.9=2...(8) HA TRP 80 - HG2 LYS 84 poor 10 62 - 16 - 9998/1.8=3, 10006/5.1=2...(6) HA LYS 98 - HG2 LYS 84 lone 9 94 - 9 - 3228/3.0=2, 3217/3.0=1 HA LYS 98 - HD2 LYS 84 lone 8 100 - 8 - 3228/3.8=1, 3217/3.8=1 HB3 TRP 16 - HD2 LYS 84 lone 6 82 - 7 - HB3 TRP 16 - HG2 LYS 84 lone 6 74 - 8 - 437/5.1=1, 4.3/10665=1 HA3 GLY 32 - HD2 LYS 84 lone 3 79 - 3 - HA3 GLY 32 - HG2 LYS 84 lone 3 70 - 4 - HA ARG 44 - HG2 LYS 84 lone 2 58 - 3 - HA ARG 44 - HD2 LYS 84 lone 1 65 - 2 - HA3 GLY 97 - HD2 LYS 84 lone 1 63 - 2 - HA3 GLY 97 - HG2 LYS 84 lone 1 56 - 2 - Peak 3262 from cnoeabs.peaks (0.84, 1.20, 27.51 ppm; 3.97 A): 2 out of 32 assignments used, quality = 1.00: * HB2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 - 3.8=100 HB2 LYS 84 + HG2 LYS 84 OK 95 95 - 100 - 3.0=100 QD2 LEU 17 - HG2 LYS 84 OK 40 94 - 43 - 10213=5, 486/1.8=5...(20) HG LEU 15 - HD2 LYS 84 OK 40 100 - 40 - 2.1/399=3, 2.1/407=3...(19) QD1 LEU 12 - HG2 LYS 84 OK 40 93 - 42 - 2.1/235=4, 3229/3.0=3...(23) HG LEU 15 - HG2 LYS 84 OK 39 95 - 42 - 2.1/399=4, 2.1/407=3...(22) QD2 LEU 17 - HD2 LYS 84 OK 39 100 - 39 - 10213=5, 486/1.8=4...(17) QD1 LEU 17 - HG2 LYS 84 OK 38 95 - 40 - 2.1/10213=4, 478/1.8=3...(20) QD1 LEU 17 - HD2 LYS 84 OK 36 100 - 36 - 2.1/10213=4, 478/1.8=3...(18) QD1 LEU 109 - HG2 LYS 84 OK 34 95 - 37 - 10740/5.1=5, ~11180=5...(16) QD1 LEU 12 - HD2 LYS 84 OK 34 99 - 34 - 2.1/235=3, 3229/3.8=3...(16) QD1 LEU 109 - HD2 LYS 84 OK 25 100 - 25 - 10740/6.2=4, 2.1/11183=3...(10) QG2 ILE 23 - HG2 LYS 84 OK 22 60 - 36 - 3.3/11183=4, ~11180=3...(16) QG2 ILE 23 - HD2 LYS 84 OK 19 68 - 28 - 3.3/11183=3, 8912/5.4=2...(11) QG2 ILE 11 - HG2 LYS 84 OK 14 90 - 16 - 2.9/11183=2, ~11180=1...(4) QD1 LEU 51 - HG2 LYS 84 OK 12 85 - 14 - 3207/4.0=1, 3229/3.0=1 QG2 ILE 11 - HD2 LYS 84 OK 11 98 - 11 - 3.2/8758=1, 2.9/11183=1 QG2 VAL 25 - HG2 LYS 84 OK 11 93 - 12 - QG2 VAL 25 - HD2 LYS 84 OK 10 99 - 10 - ~8154=1 QG2 VAL 102 - HG2 LYS 84 lone 9 95 - 10 - 10213=1, 10711/4.0=1 QD1 LEU 51 - HD2 LYS 84 lone 9 93 - 9 - 3229/3.8=1 QG2 VAL 102 - HD2 LYS 84 lone 8 100 - 8 - 10213=1 HD2 LYS 98 - HG2 LYS 84 lone 6 70 - 9 - 2737/4.0=2 HD2 LYS 98 - HD2 LYS 84 lone 5 79 - 6 - 2737/5.4=1 QD1 ILE 67 - HD2 LYS 84 lone 4 63 - 6 - QD1 ILE 67 - HG2 LYS 84 lone 4 56 - 6 - QG2 VAL 6 - HG2 LYS 84 lone 3 95 - 3 - QG1 VAL 6 - HG2 LYS 84 lone 3 94 - 3 - QG1 VAL 6 - HD2 LYS 84 lone 2 100 - 2 - QG2 VAL 6 - HD2 LYS 84 lone 2 100 - 2 - QG1 VAL 103 - HG2 LYS 84 lone 1 63 - 2 - QG1 VAL 103 - HD2 LYS 84 lone 1 71 - 2 - Peak 3263 from cnoeabs.peaks (1.52, 1.20, 27.51 ppm; 4.52 A): 7 out of 22 assignments used, quality = 1.00: * HB3 LYS 84 + HD2 LYS 84 OK 100 100 - 100 - 3.8=100 HB3 LYS 84 + HG2 LYS 84 OK 95 95 - 100 - 3.0=100 HD2 LYS 88 + HD2 LYS 84 OK 71 100 - 72 - 3.0/3439=7, 3.7/3406=6...(41) HD3 LYS 88 + HD2 LYS 84 OK 71 100 - 72 - 3.0/3439=7, 3.7/3406=6...(41) HD2 LYS 88 + HG2 LYS 84 OK 71 95 - 75 - 3.0/3439=7, 3.7/3406=7...(41) HD3 LYS 88 + HG2 LYS 84 OK 71 95 - 75 - 3.0/3439=7, 3.7/3406=7...(41) HG LEU 12 + HG2 LYS 84 OK 49 92 - 53 - 2.1/235=4, 3219/3.0=4...(33) HG LEU 12 - HD2 LYS 84 OK 42 99 - 43 - 2.1/235=3, 3219/3.8=3...(24) HG LEU 109 - HG2 LYS 84 OK 40 87 - 46 - ~11180=6, 2.1/11183=5...(24) HB3 LEU 83 - HD2 LYS 84 OK 37 59 - 63 - 4.2/7456=5, ~10577=5...(34) QB ALA 73 - HG2 LYS 84 OK 35 94 - 37 - 2329/4.0=5, 8492/3.0=3...(18) HB3 LEU 83 - HG2 LYS 84 OK 33 52 - 64 - 4.2/7456=6, 3.1/10563=5...(35) HG LEU 109 - HD2 LYS 84 OK 29 95 - 31 - 2.1/11183=3, ~11183=3...(18) QB ALA 73 - HD2 LYS 84 OK 26 100 - 26 - 2329/5.4=3, 8492/3.8=3...(14) HB3 LEU 109 - HG2 LYS 84 OK 22 56 - 40 - ~11180=5, 3.1/11183=4...(19) HB3 LEU 109 - HD2 LYS 84 OK 16 63 - 25 - 3.1/11183=3, ~11183=2...(7) HB3 LEU 51 - HG2 LYS 84 OK 12 62 - 20 - 3208/4.0=2, 3219/3.0=1...(5) HB3 LYS 58 - HG2 LYS 84 poor 10 60 - 16 - ~1767=2, ~1756=2...(4) HB3 LYS 58 - HD2 LYS 84 poor 9 68 - 13 - ~1767=2, ~1756=2...(4) HB3 LEU 51 - HD2 LYS 84 poor 8 70 - 12 - 3219/3.8=1, 3208/5.4=1 HG2 PRO 43 - HG2 LYS 84 lone 4 54 - 6 - ~11179=1 HG2 PRO 43 - HD2 LYS 84 lone 2 61 - 3 - Peak 3264 from cnoeabs.peaks (1.21, 1.20, 27.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HG2 LYS 84 + HG2 LYS 84 OK 95 95 - 100 Reference assignment not found: HG2 LYS 84 - HD2 LYS 84 Peak 3265 from cnoeabs.peaks (1.38, 1.20, 27.51 ppm; 2.93 A): 4 out of 20 assignments used, quality = 1.00: HD3 LYS 84 + HD2 LYS 84 OK 100 100 - 100 - 1.8=100 * HG3 LYS 84 + HD2 LYS 84 OK 99 100 - 99 - 2.9=99, 4.0/3211=3...(10) HG3 LYS 84 + HG2 LYS 84 OK 95 95 - 100 - 1.8=100 HD3 LYS 84 + HG2 LYS 84 OK 94 95 - 99 - 2.9=99, 3.0/3299=4...(11) HB2 LYS 88 - HG2 LYS 84 OK 40 88 - 46 - 3406=5, 3.0/3439=4...(19) HB2 LYS 88 - HD2 LYS 84 OK 39 96 - 41 - 3406=5, 3.0/3439=4...(20) HG LEU 83 - HD2 LYS 84 OK 26 87 - 30 - 2.1/10563=3, 2.1/10568=2...(17) HG LEU 83 - HG2 LYS 84 OK 24 78 - 31 - 2.1/10563=3, 2.1/10568=3...(17) HG LEU 17 - HG2 LYS 84 OK 17 93 - 19 - 2.1/10213=2, ~486=2...(5) HB3 LYS 52 - HD2 LYS 84 OK 17 92 - 18 - 2.9/11183=1, ~1508=1, 3287/3.0=1 HG LEU 17 - HD2 LYS 84 OK 16 99 - 16 - 2.1/10213=2, ~486=1 HB3 LYS 52 - HG2 LYS 84 OK 10 84 - 12 - HD3 LYS 58 - HG2 LYS 84 lone 5 90 - 6 - HD3 LYS 58 - HD2 LYS 84 lone 5 97 - 5 - QB ALA 64 - HG2 LYS 84 lone 4 95 - 4 - QB ALA 64 - HD2 LYS 84 lone 4 100 - 4 - HG3 LYS 31 - HG2 LYS 84 lone 3 94 - 3 - HG3 LYS 31 - HD2 LYS 84 lone 3 100 - 3 - QB ALA 3 - HD2 LYS 84 lone 1 99 - 1 - QB ALA 3 - HG2 LYS 84 lone 0 92 - 1 - Peak 3266 from cnoeabs.peaks (1.20, 1.20, 27.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HG2 LYS 84 + HG2 LYS 84 OK 94 94 - 100 Peak 3267 from cnoeabs.peaks (1.37, 1.20, 27.51 ppm; 2.93 A): 4 out of 20 assignments used, quality = 1.00: * HD3 LYS 84 + HD2 LYS 84 OK 100 100 - 100 - 1.8=100 HG3 LYS 84 + HD2 LYS 84 OK 99 100 - 99 - 2.9=99, 4.0/3211=3...(10) HG3 LYS 84 + HG2 LYS 84 OK 95 95 - 100 - 1.8=100 HD3 LYS 84 + HG2 LYS 84 OK 94 95 - 99 - 2.9=99, 3.0/3299=4...(11) HB2 LYS 88 - HG2 LYS 84 OK 38 84 - 45 - 3406=5, 3.0/3439=4...(19) HB2 LYS 88 - HD2 LYS 84 OK 37 92 - 40 - 3406=5, 3.0/3439=4...(20) HG LEU 83 - HD2 LYS 84 OK 28 92 - 30 - 2.1/10563=3, 2.1/10568=2...(17) HG LEU 83 - HG2 LYS 84 OK 26 84 - 31 - 2.1/10563=3, 2.1/10568=3...(17) HG LEU 17 - HG2 LYS 84 OK 17 91 - 18 - 2.1/10213=2, ~486=2...(5) HG LEU 17 - HD2 LYS 84 OK 16 98 - 16 - 2.1/10213=2, ~486=1 HB3 LYS 52 - HD2 LYS 84 OK 16 87 - 18 - 2.9/11183=1, ~1508=1, 3287/3.0=1 HB3 LYS 52 - HG2 LYS 84 poor 9 78 - 12 - HD3 LYS 58 - HG2 LYS 84 lone 6 92 - 6 - HD3 LYS 58 - HD2 LYS 84 lone 5 99 - 5 - QB ALA 64 - HG2 LYS 84 lone 4 95 - 4 - QB ALA 64 - HD2 LYS 84 lone 4 100 - 4 - HG3 LYS 31 - HG2 LYS 84 lone 3 95 - 3 - HG3 LYS 31 - HD2 LYS 84 lone 3 100 - 3 - QB ALA 3 - HD2 LYS 84 lone 0 97 - 1 - QB ALA 3 - HG2 LYS 84 lone 0 90 - 1 - Peak 3271 from cnoeabs.peaks (7.66, 1.37, 27.51 ppm; 6.00 A): 2 out of 22 assignments used, quality = 1.00: * H LYS 84 + HD3 LYS 84 OK 99 100 - 99 - 6.2=92, 3227/3.8=21...(26) H LYS 84 + HG3 LYS 84 OK 95 95 - 100 - 5.1=100 HD21 ASN 108 - HD3 LYS 84 OK 33 95 - 35 - 3216/3.8=5, 7332/3.0=4...(15) HD21 ASN 108 - HG3 LYS 84 OK 31 87 - 36 - ~10734=6, ~10735=5...(12) QD PHE 79 - HG3 LYS 84 OK 29 72 - 40 - 3205/4.0=5, 10899=5...(16) QD PHE 79 - HD3 LYS 84 OK 28 81 - 35 - 10899=4, 3205/5.4=4...(14) H VAL 69 - HG3 LYS 84 OK 26 77 - 33 - ~11179=7, ~11178=6...(9) H VAL 69 - HD3 LYS 84 OK 17 85 - 20 - 4.0/11217=4, 3227/3.8=4...(6) H GLU 94 - HG3 LYS 84 OK 17 91 - 18 - ~11179=4, 3216/3.0=3...(5) H GLU 54 - HD3 LYS 84 OK 13 91 - 15 - 3216/3.8=2, 3205/5.4=2...(4) H LEU 51 - HG3 LYS 84 OK 13 56 - 24 - 4.6/6646=3, 3205/4.0=3...(8) H GLU 54 - HG3 LYS 84 OK 13 83 - 16 - 3216/3.0=2, 3205/4.0=2...(4) H LEU 51 - HD3 LYS 84 OK 13 63 - 20 - 4.6/6646=3, 3205/5.4=2...(7) H GLU 94 - HD3 LYS 84 OK 11 98 - 11 - 3216/3.8=3, 3227/3.8=2 HE3 TRP 16 - HD3 LYS 84 poor 9 90 - 11 - 3205/5.4=2, 3216/3.8=1 HE3 TRP 16 - HG3 LYS 84 poor 9 81 - 11 - 3205/4.0=2, 3216/3.0=2 HE22 GLN 96 - HG3 LYS 84 lone 7 86 - 8 - 3205/4.0=1, 3216/3.0=1 HE22 GLN 96 - HD3 LYS 84 lone 7 94 - 7 - 3205/5.4=1, 3216/3.8=1 HD21 ASN 20 - HG3 LYS 84 lone 6 79 - 8 - 3216/3.0=1, ~8595=1 HD21 ASN 20 - HD3 LYS 84 lone 5 87 - 6 - 3216/3.8=1 HE21 GLN 19 - HD3 LYS 84 lone 4 82 - 5 - HE21 GLN 19 - HG3 LYS 84 lone 4 74 - 5 - Peak 3272 from cnoeabs.peaks (3.81, 1.37, 27.51 ppm; 3.75 A): 2 out of 22 assignments used, quality = 0.96: HA LYS 84 + HG3 LYS 84 OK 88 95 - 93 - 4.0=84, 3211/1.8=11...(20) * HA LYS 84 + HD3 LYS 84 OK 70 100 - 70 - 5.4=33, 3210/2.9=10...(17) HA ALA 73 - HG3 LYS 84 OK 22 94 - 23 - 3228/3.0=4, 3239/1.8=3...(10) HA ALA 73 - HD3 LYS 84 OK 19 100 - 19 - 3228/3.8=3, 8489/3.8=2...(6) HB2 PHE 79 - HG3 LYS 84 OK 16 88 - 18 - 3228/3.0=3, 2506/5.1=3...(8) HB2 PHE 79 - HD3 LYS 84 OK 15 96 - 16 - 3228/3.8=2, 2506/6.2=2...(9) HB2 SER 105 - HG3 LYS 84 OK 12 94 - 13 - 3228/3.0=2, 3239/1.8=2...(4) HB3 SER 105 - HG3 LYS 84 OK 12 94 - 13 - 3228/3.0=2, 3239/1.8=2...(4) HB2 SER 105 - HD3 LYS 84 OK 11 100 - 11 - 3228/3.8=1, 3261/1.8=1...(4) HB3 SER 105 - HD3 LYS 84 OK 11 100 - 11 - 3228/3.8=1, 3261/1.8=1...(4) HA TRP 80 - HD3 LYS 84 poor 10 70 - 14 - 9998=2, 9998/2.9=2...(6) HA TRP 80 - HG3 LYS 84 poor 9 62 - 14 - 9998=3, 10006/5.1=2...(5) HA LYS 98 - HG3 LYS 84 lone 8 94 - 9 - 3228/3.0=2, 3217/3.0=1 HA LYS 98 - HD3 LYS 84 lone 7 100 - 7 - 3228/3.8=1, 3217/3.8=1 HB3 TRP 16 - HD3 LYS 84 lone 6 82 - 8 - 4.3/6186=2 HB3 TRP 16 - HG3 LYS 84 lone 6 74 - 8 - 4.3/6186=2, 437/5.1=1 HA3 GLY 32 - HD3 LYS 84 lone 3 79 - 4 - HA3 GLY 32 - HG3 LYS 84 lone 3 71 - 4 - 3.0/6407=1 HA ARG 44 - HG3 LYS 84 lone 2 58 - 3 - HA ARG 44 - HD3 LYS 84 lone 1 65 - 2 - HA3 GLY 97 - HD3 LYS 84 lone 1 63 - 2 - HA3 GLY 97 - HG3 LYS 84 lone 1 56 - 2 - Peak 3273 from cnoeabs.peaks (0.84, 1.37, 27.51 ppm; 4.14 A): 2 out of 32 assignments used, quality = 1.00: * HB2 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 3.8=100 HB2 LYS 84 + HG3 LYS 84 OK 95 95 - 100 - 3.0=100 QD2 LEU 17 - HG3 LYS 84 OK 45 95 - 48 - 486=5, 10213/1.8=5...(22) QD2 LEU 17 - HD3 LYS 84 OK 44 100 - 44 - 486=5, 10213/1.8=4...(19) QD1 LEU 17 - HG3 LYS 84 OK 43 95 - 45 - 2.1/486=5, 3.1/462=4...(22) QD1 LEU 17 - HD3 LYS 84 OK 41 100 - 42 - 2.1/486=4, 3.1/462=3...(19) HG LEU 15 - HD3 LYS 84 OK 41 100 - 41 - 2.1/11247=3, 3.0/11249=3...(19) HG LEU 15 - HG3 LYS 84 OK 40 95 - 42 - 2.1/11247=3, 391/1.8=3...(24) QD1 LEU 12 - HG3 LYS 84 OK 37 94 - 39 - 3229/3.0=3, ~235=3...(23) QD1 LEU 109 - HG3 LYS 84 OK 35 95 - 37 - 10740/5.1=6, ~11180=5...(18) QD1 LEU 12 - HD3 LYS 84 OK 30 99 - 30 - 3229/3.8=3, ~235=2...(16) QD1 LEU 109 - HD3 LYS 84 OK 24 100 - 24 - 10740/6.2=4, 3229/3.8=3...(8) QG2 ILE 23 - HG3 LYS 84 OK 20 60 - 33 - ~11180=4, 8912/4.0=3...(16) QG2 ILE 23 - HD3 LYS 84 OK 16 68 - 24 - ~11183=2, 8912/5.4=2...(10) QG2 ILE 11 - HG3 LYS 84 OK 13 91 - 14 - ~11180=1, 3229/3.0=1, ~11183=1 QD1 LEU 51 - HG3 LYS 84 OK 13 85 - 15 - 3207/4.0=2, 3229/3.0=1 QG2 VAL 25 - HG3 LYS 84 OK 10 93 - 11 - QG2 ILE 11 - HD3 LYS 84 lone 10 98 - 10 - 3229/3.8=1 QG2 VAL 25 - HD3 LYS 84 lone 10 99 - 10 - ~8154=1 QG2 VAL 102 - HG3 LYS 84 lone 9 95 - 9 - 10213/1.8=1, 10711/4.0=1 QD1 LEU 51 - HD3 LYS 84 lone 9 93 - 10 - 3229/3.8=1, 3207/5.4=1 QG2 VAL 102 - HD3 LYS 84 lone 8 100 - 8 - 10213/2.9=1 HD2 LYS 98 - HG3 LYS 84 lone 7 71 - 10 - 2737/4.0=2 QD1 ILE 67 - HD3 LYS 84 lone 6 63 - 9 - HD2 LYS 98 - HD3 LYS 84 lone 5 79 - 7 - 2737/5.4=1 QD1 ILE 67 - HG3 LYS 84 lone 5 56 - 9 - QG2 VAL 6 - HG3 LYS 84 lone 3 95 - 3 - QG1 VAL 6 - HG3 LYS 84 lone 3 95 - 3 - QG1 VAL 6 - HD3 LYS 84 lone 2 100 - 2 - QG2 VAL 6 - HD3 LYS 84 lone 2 100 - 2 - QG1 VAL 103 - HG3 LYS 84 lone 1 64 - 2 - QG1 VAL 103 - HD3 LYS 84 lone 1 71 - 2 - Peak 3274 from cnoeabs.peaks (1.52, 1.37, 27.51 ppm; 4.37 A): 6 out of 22 assignments used, quality = 1.00: * HB3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 3.8=100 HB3 LYS 84 + HG3 LYS 84 OK 95 95 - 100 - 3.0=100 HD3 LYS 88 + HD3 LYS 84 OK 66 100 - 66 - 3.0/3437=6, ~3439=4...(39) HD2 LYS 88 + HD3 LYS 84 OK 66 100 - 66 - 3.0/3437=6, ~3439=4...(39) HD2 LYS 88 + HG3 LYS 84 OK 65 95 - 69 - 3.0/3437=6, 3.0/3426=5...(39) HD3 LYS 88 + HG3 LYS 84 OK 65 95 - 69 - 3.0/3437=6, 3.0/3426=5...(39) HG LEU 12 - HG3 LYS 84 OK 42 93 - 45 - 3219/3.0=4, 3208/4.0=3...(26) HB3 LEU 83 - HD3 LYS 84 OK 37 59 - 62 - 1.8/10548=5, 3.1/2554=5...(34) HG LEU 109 - HG3 LYS 84 OK 35 87 - 40 - ~11180=6, ~11183=4...(21) HG LEU 12 - HD3 LYS 84 OK 34 99 - 35 - 3219/3.8=3, ~235=3...(19) HB3 LEU 83 - HG3 LYS 84 OK 33 52 - 63 - 1.8/10548=5, 4.2/7457=5...(36) QB ALA 73 - HG3 LYS 84 OK 32 94 - 34 - 2329/4.0=5, 8492/3.0=3...(16) QB ALA 73 - HD3 LYS 84 OK 24 100 - 24 - 2329/5.4=3, 8492/3.8=3...(14) HG LEU 109 - HD3 LYS 84 OK 23 95 - 24 - ~11183=3, 3219/3.8=3...(14) HB3 LEU 109 - HG3 LYS 84 OK 20 56 - 36 - ~11180=4, ~11183=3...(18) HB3 LYS 58 - HG3 LYS 84 OK 14 60 - 23 - 1.8/1767=3, 3.0/1756=2...(7) HB3 LYS 58 - HD3 LYS 84 OK 14 68 - 20 - 1.8/1767=2, 3.0/1756=2...(7) HB3 LEU 109 - HD3 LYS 84 OK 13 63 - 20 - ~11183=2, 3017/3.8=2...(5) HB3 LEU 51 - HG3 LYS 84 OK 12 62 - 20 - 4.2/6646=2, 3208/4.0=2...(5) HB3 LEU 51 - HD3 LYS 84 poor 9 70 - 13 - 4.2/6646=2, 3219/3.8=1 HG2 PRO 43 - HG3 LYS 84 lone 4 54 - 6 - ~11179=1 HG2 PRO 43 - HD3 LYS 84 lone 2 61 - 3 - Peak 3275 from cnoeabs.peaks (1.21, 1.37, 27.51 ppm; 2.96 A): 4 out of 16 assignments used, quality = 1.00: * HG2 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 2.9=100 HD2 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 1.8=100 HG2 LYS 84 + HG3 LYS 84 OK 95 95 - 100 - 1.8=100 HD2 LYS 84 + HG3 LYS 84 OK 95 95 - 100 - 2.9=100 HG2 LYS 88 - HG3 LYS 84 OK 42 93 - 46 - 3426=6, 1.8/3437=5...(18) HG2 LYS 88 - HD3 LYS 84 OK 40 99 - 41 - 3426=5, 1.8/3437=5...(16) HB2 LEU 83 - HD3 LYS 84 OK 24 73 - 33 - 1.8/10544=3, 3.1/2554=2...(16) HB2 LEU 83 - HG3 LYS 84 OK 22 65 - 34 - 1.8/10544=3, 3.1/2551=3...(16) HB3 LEU 15 - HD3 LYS 84 OK 18 93 - 20 - ~375=1, 1.8/11249=1...(6) HB3 LEU 15 - HG3 LYS 84 OK 17 85 - 20 - ~375=2, 384/3.0=1...(6) HD2 LYS 52 - HD3 LYS 84 OK 17 61 - 28 - 1.8/1564=1, 1559/3.0=1...(9) HB2 LEU 12 - HG3 LYS 84 OK 17 77 - 21 - 205/3.0=1, 3211/4.0=1...(5) HG13 ILE 23 - HG3 LYS 84 OK 16 80 - 20 - ~11180=2, ~11183=2...(7) HB2 LEU 12 - HD3 LYS 84 OK 13 85 - 15 - 205/3.8=1 HG13 ILE 23 - HD3 LYS 84 OK 12 88 - 14 - ~11183=2, 8916/3.0=1 HD2 LYS 52 - HG3 LYS 84 OK 12 54 - 22 - 1.8/1564=1, 1559/3.8=1 Peak 3276 from cnoeabs.peaks (1.38, 1.37, 27.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HG3 LYS 84 + HG3 LYS 84 OK 95 95 - 100 Reference assignment not found: HG3 LYS 84 - HD3 LYS 84 Peak 3277 from cnoeabs.peaks (1.20, 1.37, 27.51 ppm; 2.98 A): 4 out of 14 assignments used, quality = 1.00: * HD2 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 1.8=100 HG2 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 2.9=100 HD2 LYS 84 + HG3 LYS 84 OK 95 95 - 100 - 2.9=100 HG2 LYS 84 + HG3 LYS 84 OK 95 95 - 100 - 1.8=100 HG2 LYS 88 - HG3 LYS 84 OK 43 95 - 46 - 3426=6, 1.8/3437=6...(20) HG2 LYS 88 - HD3 LYS 84 OK 41 100 - 41 - 3426=5, 1.8/3437=5...(16) HB2 LEU 83 - HD3 LYS 84 OK 21 63 - 33 - 1.8/10544=3, 3.1/2554=3...(16) HB2 LEU 83 - HG3 LYS 84 OK 19 56 - 34 - 1.8/10544=3, 3.1/2551=3...(16) HB2 LEU 12 - HG3 LYS 84 OK 18 84 - 22 - 205/3.0=1, 3211/4.0=1...(5) HB3 LEU 15 - HD3 LYS 84 OK 17 87 - 20 - ~375=1, 1.8/11249=1...(6) HB3 LEU 15 - HG3 LYS 84 OK 16 79 - 21 - ~375=2, 1.8/11249=1...(7) HG13 ILE 23 - HG3 LYS 84 OK 14 72 - 20 - ~11180=2, ~11183=2...(8) HB2 LEU 12 - HD3 LYS 84 OK 14 92 - 16 - 205/3.8=1 HG13 ILE 23 - HD3 LYS 84 OK 11 81 - 14 - ~11183=2, 8916/3.0=1 Peak 3278 from cnoeabs.peaks (1.37, 1.37, 27.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HG3 LYS 84 + HG3 LYS 84 OK 95 95 - 100 Peak 3279 from cnoeabs.peaks (2.69, 1.37, 27.51 ppm; 4.43 A): 2 out of 10 assignments used, quality = 1.00: * HE2 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 3.0=100 HE2 LYS 84 + HG3 LYS 84 OK 95 95 - 100 - 3.8=100 HB3 PHE 10 - HD3 LYS 84 OK 29 65 - 44 - 1.8/3280=3, 3246/1.8=3...(29) HB2 ASN 87 - HD3 LYS 84 OK 21 100 - 22 - 3213/5.4=4, 4.3/7556=4...(9) HB2 ASP 82 - HD3 LYS 84 OK 20 95 - 21 - 10372/6.2=3, 10403=3...(7) HB3 PHE 10 - HG3 LYS 84 OK 19 58 - 33 - 3246/2.9=3, 3246/1.8=3...(21) HB2 ASP 82 - HG3 LYS 84 OK 18 87 - 21 - 10372/5.1=5, 3213/4.0=3...(7) HB2 ASN 87 - HG3 LYS 84 OK 17 95 - 18 - 3213/4.0=6, 4.3/7556=4...(6) HB2 PHE 40 - HD3 LYS 84 poor 8 71 - 11 - 10403=1, 10372/6.2=1 HB2 PHE 40 - HG3 LYS 84 poor 7 64 - 10 - 10372/5.1=2, 10403=1, 3213/4.0=1 Peak 3280 from cnoeabs.peaks (2.80, 1.37, 27.51 ppm; 4.13 A): 2 out of 16 assignments used, quality = 1.00: * HE3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 - 3.0=100 HE3 LYS 84 + HG3 LYS 84 OK 95 95 - 100 - 3.8=100 HE3 LYS 52 - HD3 LYS 84 OK 40 100 - 40 - 3247/1.8=3, 3298=3...(20) HB2 PHE 10 - HD3 LYS 84 OK 36 90 - 41 - 1.8/3279=3, 3247/1.8=3...(25) HE3 LYS 52 - HG3 LYS 84 OK 32 94 - 34 - 3247/1.8=3, 3214/4.0=2...(19) HB2 ASN 108 - HD3 LYS 84 OK 25 92 - 27 - 10734/3.8=5, 3214/5.4=2...(11) HB2 ASN 108 - HG3 LYS 84 OK 24 84 - 29 - 10734/3.0=5, ~10735=4...(14) HB2 PHE 10 - HG3 LYS 84 OK 24 81 - 29 - 3247/2.9=2, 3247/1.8=2...(16) HB3 ASN 108 - HD3 LYS 84 OK 18 75 - 24 - 10735/3.8=4, 3214/5.4=2...(13) HB3 ASN 108 - HG3 LYS 84 OK 17 67 - 26 - 10735/3.0=4, ~10734=4...(13) HB2 TRP 48 - HD3 LYS 84 lone 8 97 - 8 - ~8603=1, 7.3/10824=1 HB2 TRP 48 - HG3 LYS 84 lone 7 90 - 8 - 3214/4.0=1, ~9314=1 HD2 ARG 66 - HD3 LYS 84 lone 7 100 - 6 - HG2 GLN 81 - HD3 LYS 84 lone 5 93 - 6 - HD2 ARG 66 - HG3 LYS 84 lone 5 95 - 5 - HG2 GLN 81 - HG3 LYS 84 lone 4 85 - 5 - Peak 3283 from cnoeabs.peaks (3.81, 2.69, 41.89 ppm; 6.00 A): 1 out of 22 assignments used, quality = 1.00: * HA LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 6.0=99, 3214/1.8=18...(21) HA ALA 73 - HE2 LYS 84 OK 36 100 - 36 - 3228/5.0=6, 3217/5.0=4...(12) HB2 PHE 79 - HE2 LYS 84 OK 29 96 - 31 - 2506/7.0=4, 3228/5.0=4...(12) HA TRP 80 - HE2 LYS 84 OK 27 70 - 39 - 7.9/10906=11...(10) HB2 SER 105 - HE2 LYS 84 OK 22 100 - 22 - 3217/5.0=3, 3228/5.0=2...(12) HB3 SER 105 - HE2 LYS 84 OK 22 100 - 22 - 3217/5.0=3, 3228/5.0=2...(12) HA LYS 84 - HB3 PHE 10 OK 20 56 - 35 - 3214/1.8=5, 3213=4...(15) HA LYS 98 - HE2 LYS 84 OK 16 100 - 16 - 3217/5.0=2, 3228/5.0=2...(8) HB2 PHE 79 - HB3 PHE 10 OK 15 50 - 31 - ~11094=7, ~11098=6...(8) HB3 TRP 16 - HE2 LYS 84 OK 11 82 - 14 - 437/7.0=2, 3217/5.0=2...(5) HA LYS 98 - HB3 PHE 10 OK 10 55 - 18 - ~8721=3, ~8721=3...(4) HA3 GLY 32 - HE2 LYS 84 lone 6 79 - 8 - ~6407=1 HA ALA 73 - HB3 PHE 10 lone 5 55 - 8 - HA ARG 44 - HE2 LYS 84 lone 4 65 - 5 - HA3 GLY 97 - HE2 LYS 84 lone 3 63 - 4 - HB2 SER 105 - HB3 PHE 10 lone 2 55 - 4 - HB3 SER 105 - HB3 PHE 10 lone 2 55 - 4 - HB3 TRP 16 - HB3 PHE 10 lone 2 40 - 4 - HA TRP 80 - HB3 PHE 10 lone 2 32 - 5 - HA3 GLY 32 - HB3 PHE 10 lone 2 38 - 4 - HA3 GLY 97 - HB3 PHE 10 lone 1 29 - 4 - HA ARG 44 - HB3 PHE 10 lone 1 30 - 3 - Peak 3284 from cnoeabs.peaks (0.84, 2.69, 41.89 ppm; 4.47 A): 3 out of 32 assignments used, quality = 0.96: * HB2 LYS 84 + HE2 LYS 84 OK 91 100 - 91 - 5.0=70, 3.0/3213=12...(27) QG2 ILE 11 + HB3 PHE 10 OK 35 52 - 66 - 8060/3.0=17, 161/4.6=13...(17) HG LEU 15 + HE2 LYS 84 OK 34 100 - 35 - ~9419=3, 391/3.0=2...(18) QG2 VAL 25 - HB3 PHE 10 OK 34 54 - 63 - ~8154=14, 2.1/8950=13...(16) QD2 LEU 17 - HE2 LYS 84 OK 34 100 - 34 - 10213/3.0=4, 486/3.0=4...(17) QD1 LEU 17 - HE2 LYS 84 OK 30 100 - 31 - 478/3.0=3, 478/3.8=3...(17) QD1 LEU 12 - HE2 LYS 84 OK 29 99 - 29 - 2.1/3285=2, 3229/5.0=2...(12) QD1 LEU 109 - HE2 LYS 84 OK 25 100 - 25 - 10740/7.0=4, 2.1/11182=3...(12) HB2 LYS 84 - HB3 PHE 10 OK 18 56 - 31 - 8723/2.5=3, 3.8/3279=2...(16) QG2 ILE 23 - HE2 LYS 84 OK 17 68 - 25 - 3.2/8916=3, 3.3/11182=3...(9) HG LEU 15 - HB3 PHE 10 OK 15 56 - 27 - ~11041=6, 8723/2.5=4...(8) QG2 ILE 11 - HE2 LYS 84 OK 11 98 - 11 - 2.9/11182=1, 4.0/6083=1 QG2 VAL 25 - HE2 LYS 84 OK 10 99 - 10 - ~8154=2 HD2 LYS 98 - HB3 PHE 10 poor 10 38 - 26 - ~10728=4, ~10827=3...(8) QD1 LEU 51 - HE2 LYS 84 lone 8 93 - 9 - 3207/6.0=1 QD2 LEU 17 - HB3 PHE 10 poor 8 56 - 15 - 6089/4.6=3, 8723/2.5=2...(4) QD1 LEU 17 - HB3 PHE 10 poor 8 56 - 14 - 6089/4.6=2, 8723/2.5=2...(4) QG2 VAL 102 - HE2 LYS 84 lone 7 100 - 7 - QD1 LEU 12 - HB3 PHE 10 poor 6 55 - 12 - 6089/4.6=3, 8723/2.5=2 QD1 LEU 51 - HB3 PHE 10 poor 6 48 - 12 - 8723/2.5=2, 6089/4.6=1 HD2 LYS 98 - HE2 LYS 84 lone 6 79 - 7 - 2737/6.0=1 QG2 VAL 102 - HB3 PHE 10 lone 4 56 - 7 - ~9006=2, 8723/2.5=1, 6089/4.6=1 QG2 ILE 23 - HB3 PHE 10 poor 4 31 - 13 - 3.2/8916=2, 3.2/8915=2...(4) QG2 VAL 6 - HB3 PHE 10 lone 4 56 - 7 - 8723/2.5=1 QD1 ILE 67 - HE2 LYS 84 lone 4 63 - 6 - QD1 ILE 67 - HB3 PHE 10 poor 4 29 - 13 - ~8713=2, ~8712=2...(4) QG1 VAL 6 - HB3 PHE 10 lone 4 56 - 6 - 8723/2.5=1 QD1 LEU 109 - HB3 PHE 10 lone 3 56 - 5 - QG1 VAL 6 - HE2 LYS 84 lone 2 100 - 2 - QG2 VAL 6 - HE2 LYS 84 lone 2 100 - 2 - QG1 VAL 103 - HB3 PHE 10 lone 2 33 - 5 - QG1 VAL 103 - HE2 LYS 84 lone 1 71 - 2 - Peak 3285 from cnoeabs.peaks (1.52, 2.69, 41.89 ppm; 5.16 A): 3 out of 22 assignments used, quality = 1.00: * HB3 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 5.0=100 HD2 LYS 88 + HE2 LYS 84 OK 65 100 - 65 - 6.0/7551=6, 3.0/3288=5...(35) HD3 LYS 88 + HE2 LYS 84 OK 65 100 - 65 - 6.0/7551=6, 3.0/3288=5...(35) HG LEU 12 - HE2 LYS 84 OK 38 99 - 38 - 3219/5.0=3, 2.1/3284=3...(21) HB3 LEU 83 - HE2 LYS 84 OK 36 59 - 61 - 3.1/10577=10, ~10548=4...(33) HG LEU 109 - HE2 LYS 84 OK 28 95 - 30 - 2.1/11182=4, 3219/5.0=3...(14) QB ALA 73 - HE2 LYS 84 OK 27 100 - 28 - 2329/6.0=4, 2.1/3283=3...(14) HB3 LYS 84 - HB3 PHE 10 OK 22 56 - 38 - 3236/1.8=3, 3.0/3213=3...(20) HB3 LEU 109 - HE2 LYS 84 OK 16 63 - 25 - 3.1/11182=3, 3.1/3284=2...(9) HB3 LYS 58 - HE2 LYS 84 poor 9 68 - 13 - ~1767=2, ~1756=1, ~1789=1 HB3 LYS 58 - HB3 PHE 10 poor 9 31 - 29 - ~11042=5, ~10792=5...(10) HB3 LEU 51 - HE2 LYS 84 poor 9 70 - 12 - 3208/6.0=1, 3219/5.0=1 HG LEU 12 - HB3 PHE 10 poor 7 54 - 13 - ~8723=2, ~8156=1...(4) QB ALA 73 - HB3 PHE 10 poor 6 55 - 11 - 9897/4.0=4, 3296/1.8=1 HB3 LEU 51 - HB3 PHE 10 poor 4 32 - 12 - ~8723=1, ~8723=1...(4) HD3 LYS 88 - HB3 PHE 10 lone 4 56 - 6 - HD2 LYS 88 - HB3 PHE 10 lone 4 56 - 6 - HG LEU 109 - HB3 PHE 10 lone 3 49 - 6 - HG2 PRO 43 - HE2 LYS 84 lone 2 61 - 4 - HB3 LEU 83 - HB3 PHE 10 lone 2 27 - 7 - 3.1/10577=1 HB3 LEU 109 - HB3 PHE 10 lone 2 29 - 5 - HG2 PRO 43 - HB3 PHE 10 lone 1 28 - 2 - Peak 3286 from cnoeabs.peaks (1.21, 2.69, 41.89 ppm; 3.82 A): 2 out of 16 assignments used, quality = 1.00: * HG2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.8=100 HD2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.0=100 HG2 LYS 88 - HE2 LYS 84 OK 45 99 - 45 - 4.9/7551=4, 3426/3.0=4...(20) HB2 LEU 83 - HE2 LYS 84 OK 27 73 - 37 - 3.1/10577=5, 10548/3.0=3...(20) HB3 LEU 15 - HE2 LYS 84 OK 24 93 - 26 - ~11249=2, ~375=2...(14) HD2 LYS 52 - HE2 LYS 84 OK 23 61 - 38 - ~1570=4, 1559/1.8=3...(18) HD2 LYS 84 - HB3 PHE 10 OK 20 56 - 36 - 3246=3, 1.8/3279=3...(21) HG13 ILE 23 - HE2 LYS 84 OK 19 88 - 21 - 2.1/11182=3, 1.8/8915=3...(7) HB2 LEU 12 - HE2 LYS 84 OK 18 85 - 21 - 3.0/3285=2, 3299/1.8=1...(6) HD2 LYS 52 - HB3 PHE 10 OK 15 28 - 54 - ~1570=5, 1559/1.8=4...(33) HG2 LYS 84 - HB3 PHE 10 OK 15 56 - 26 - 3246=3, 2.9/3279=2...(13) HB3 LEU 15 - HB3 PHE 10 poor 9 48 - 19 - ~11041=3, ~8722=2...(6) HG13 ILE 23 - HB3 PHE 10 poor 5 44 - 11 - 1.8/8915=2, 8916=2...(4) HB2 LEU 12 - HB3 PHE 10 lone 3 42 - 6 - HG2 LYS 88 - HB3 PHE 10 lone 2 54 - 3 - HB2 LEU 83 - HB3 PHE 10 lone 1 34 - 3 - Peak 3287 from cnoeabs.peaks (1.38, 2.69, 41.89 ppm; 4.11 A): 3 out of 20 assignments used, quality = 1.00: * HG3 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.8=100 HD3 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.0=100 HB2 LYS 88 + HE2 LYS 84 OK 48 96 - 50 - 3.9/7551=6, 3406/3.0=6...(23) HG LEU 83 - HE2 LYS 84 OK 37 87 - 42 - 2.1/10577=7, 10571/3.0=3...(19) HB3 LYS 52 - HE2 LYS 84 OK 33 92 - 36 - ~1548=3, ~1537=3...(21) HG LEU 17 - HE2 LYS 84 OK 23 99 - 24 - 2.1/3284=2, 2.1/3284=2...(14) HD3 LYS 84 - HB3 PHE 10 OK 23 56 - 40 - 3257=4, 3280/1.8=3...(23) HB3 LYS 52 - HB3 PHE 10 OK 22 47 - 48 - ~1548=3, ~1559=3...(28) HG3 LYS 84 - HB3 PHE 10 OK 17 56 - 31 - 3257=3, 2.9/3279=2...(14) HD3 LYS 58 - HB3 PHE 10 poor 10 51 - 20 - 1815/2.5=4, 9573/4.4=4...(7) HD3 LYS 58 - HE2 LYS 84 lone 7 97 - 7 - QB ALA 64 - HB3 PHE 10 poor 6 56 - 11 - 9691=3, 2.9/9690=2...(4) QB ALA 64 - HE2 LYS 84 lone 6 100 - 6 - HG LEU 17 - HB3 PHE 10 lone 5 55 - 8 - ~8723=1 HG3 LYS 31 - HE2 LYS 84 lone 4 100 - 4 - HG3 LYS 31 - HB3 PHE 10 lone 3 56 - 5 - HB2 LYS 88 - HB3 PHE 10 lone 3 50 - 6 - HG LEU 83 - HB3 PHE 10 lone 2 43 - 4 - 2.1/10577=1 QB ALA 3 - HE2 LYS 84 lone 1 99 - 1 - QB ALA 3 - HB3 PHE 10 lone 1 54 - 1 - Peak 3288 from cnoeabs.peaks (1.20, 2.69, 41.89 ppm; 3.81 A): 2 out of 14 assignments used, quality = 1.00: * HD2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.0=100 HG2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.8=100 HG2 LYS 88 - HE2 LYS 84 OK 45 100 - 45 - 4.9/7551=4, 3426/3.0=4...(20) HB2 LEU 83 - HE2 LYS 84 OK 23 63 - 36 - 3.1/10577=5, ~10544=3...(20) HB3 LEU 15 - HE2 LYS 84 OK 22 87 - 26 - ~11249=2, ~375=2...(14) HD2 LYS 84 - HB3 PHE 10 OK 20 56 - 36 - 3246=3, 1.8/3279=3...(21) HB2 LEU 12 - HE2 LYS 84 OK 19 92 - 21 - 3.0/3285=1, 205/5.0=1...(7) HG13 ILE 23 - HE2 LYS 84 OK 17 81 - 21 - 2.1/11182=3, 1.8/8915=3...(7) HG2 LYS 84 - HB3 PHE 10 OK 15 56 - 26 - 3246=3, 2.9/3279=2...(13) HB3 LEU 15 - HB3 PHE 10 poor 8 43 - 19 - ~11041=3, ~8722=2...(6) HG13 ILE 23 - HB3 PHE 10 poor 4 39 - 11 - 1.8/8915=2, ~8063=2...(4) HB2 LEU 12 - HB3 PHE 10 lone 3 47 - 6 - HG2 LYS 88 - HB3 PHE 10 lone 2 56 - 3 - HB2 LEU 83 - HB3 PHE 10 lone 1 29 - 3 - Peak 3289 from cnoeabs.peaks (1.37, 2.69, 41.89 ppm; 4.11 A): 3 out of 20 assignments used, quality = 1.00: * HD3 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.0=100 HG3 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 3.8=100 HB2 LYS 88 + HE2 LYS 84 OK 46 92 - 50 - 3.9/7551=6, 3406/3.0=6...(23) HG LEU 83 - HE2 LYS 84 OK 39 92 - 43 - 2.1/10577=7, 10571/3.0=4...(19) HB3 LYS 52 - HE2 LYS 84 OK 31 87 - 36 - ~1548=3, ~1537=3...(21) HG LEU 17 - HE2 LYS 84 OK 23 98 - 24 - 2.1/3284=2, 2.1/3284=2...(14) HD3 LYS 84 - HB3 PHE 10 OK 23 56 - 40 - 3257=4, 3280/1.8=3...(23) HB3 LYS 52 - HB3 PHE 10 OK 20 43 - 48 - ~1548=3, ~1559=3...(28) HG3 LYS 84 - HB3 PHE 10 OK 17 56 - 31 - 3257=3, 2.9/3279=2...(14) HD3 LYS 58 - HB3 PHE 10 OK 11 54 - 20 - 1815/2.5=4, 9573/4.4=4...(7) HD3 LYS 58 - HE2 LYS 84 lone 8 99 - 8 - QB ALA 64 - HB3 PHE 10 poor 6 56 - 11 - 9691=3, 2.9/9690=2...(4) QB ALA 64 - HE2 LYS 84 lone 6 100 - 6 - HG LEU 17 - HB3 PHE 10 lone 4 53 - 8 - ~8723=1 HG3 LYS 31 - HE2 LYS 84 lone 4 100 - 4 - HG3 LYS 31 - HB3 PHE 10 lone 3 56 - 5 - HB2 LYS 88 - HB3 PHE 10 lone 3 47 - 5 - HG LEU 83 - HB3 PHE 10 lone 2 47 - 4 - 2.1/10577=1 QB ALA 3 - HE2 LYS 84 lone 1 97 - 1 - QB ALA 3 - HB3 PHE 10 lone 0 51 - 1 - Peak 3290 from cnoeabs.peaks (2.69, 2.69, 41.89 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 HB3 PHE 10 - HB3 PHE 10 OK 30 30 - 100 Peak 3291 from cnoeabs.peaks (2.80, 2.69, 41.89 ppm; 2.45 A): 1 out of 16 assignments used, quality = 1.00: * HE3 LYS 84 + HE2 LYS 84 OK 100 100 - 100 - 1.8=100 HB2 PHE 10 - HB3 PHE 10 OK 45 45 - 100 - 1.8=100 HE3 LYS 52 - HE2 LYS 84 OK 11 100 - 11 - ~1591=1, ~1581=1 HB2 PHE 10 - HE2 LYS 84 OK 10 90 - 11 - HE3 LYS 52 - HB3 PHE 10 poor 9 55 - 16 - 123/3.0=2, ~1591=1...(7) HB2 ASN 108 - HE2 LYS 84 lone 8 92 - 9 - 2984/1.8=1 HE3 LYS 84 - HB3 PHE 10 poor 7 56 - 12 - 123/3.0=1 HB3 ASN 108 - HE2 LYS 84 lone 6 75 - 7 - 2990/1.8=1 HD2 ARG 66 - HB3 PHE 10 lone 3 56 - 5 - HG2 GLN 81 - HB3 PHE 10 lone 3 48 - 5 - 10636/2.5=1, 10650/4.4=1 HB2 TRP 48 - HE2 LYS 84 lone 2 97 - 2 - HD2 ARG 66 - HE2 LYS 84 lone 2 100 - 2 - HG2 GLN 81 - HE2 LYS 84 lone 1 93 - 1 - HB2 ASN 108 - HB3 PHE 10 lone 1 47 - 3 - HB3 ASN 108 - HB3 PHE 10 lone 1 35 - 3 - HB2 TRP 48 - HB3 PHE 10 lone 1 51 - 2 - Peak 3293 from cnoeabs.peaks (7.66, 2.80, 41.89 ppm; 5.37 A): 3 out of 33 assignments used, quality = 0.95: * H LYS 84 + HE3 LYS 84 OK 88 100 - 88 - 7.0=45, 3227/5.0=15...(20) H LYS 84 + HE3 LYS 52 OK 37 99 - 37 - 6654/7.1=7, 2.9/3214=5...(14) H VAL 69 + HB2 PHE 10 OK 34 61 - 56 - 4.0/8453=17, 4.0/9806=12...(9) HD21 ASN 108 - HE3 LYS 52 OK 29 93 - 31 - 1.7/7338=5, ~9435=4...(11) H VAL 69 - HE3 LYS 52 OK 28 83 - 34 - 4.0/8453=8, 4.0/9806=7...(9) HD21 ASN 108 - HE3 LYS 84 OK 27 95 - 29 - 7332=4, 1.7/7338=4...(14) H LEU 51 - HE3 LYS 52 OK 25 61 - 41 - ~9422=6, 6631/7.1=6...(13) QD PHE 79 - HE3 LYS 84 OK 20 81 - 25 - 3205/6.0=3, 3227/5.0=3...(11) H VAL 69 - HE3 LYS 84 OK 18 85 - 21 - 4.0/8453=4, 4.0/9806=4...(7) H LYS 84 - HB2 PHE 10 OK 18 79 - 23 - 2.9/3214=4, 4.0/3236=3...(10) H GLU 54 - HE3 LYS 52 OK 17 88 - 19 - 6654/7.1=6, 9471/4.7=3...(5) QD PHE 79 - HE3 LYS 52 OK 15 78 - 19 - 10836/3.8=2, 9426/6.3=2...(6) QD PHE 79 - HB2 PHE 10 OK 15 57 - 26 - 11098/2.5=6, ~11094=5...(9) HE3 TRP 16 - HE3 LYS 52 OK 14 87 - 16 - 8839/3.8=5, 8653/6.3=3...(5) H LEU 51 - HE3 LYS 84 poor 9 63 - 14 - 3205/6.0=2, 3227/5.0=1...(4) H GLU 54 - HE3 LYS 84 lone 8 91 - 9 - 3216/5.0=1, 3205/6.0=1 H GLU 94 - HE3 LYS 84 lone 8 98 - 8 - 3216/5.0=2, 3227/5.0=2 HD21 ASN 108 - HB2 PHE 10 poor 8 71 - 11 - 1.7/7339=2, 7333=2, 4.5/2977=1 HE3 TRP 16 - HE3 LYS 84 lone 8 90 - 8 - 3205/6.0=1 HE21 GLN 19 - HE3 LYS 52 lone 5 80 - 7 - 5.1/9425=1 HE22 GLN 96 - HE3 LYS 84 lone 5 94 - 5 - H LEU 51 - HB2 PHE 10 poor 5 43 - 11 - 2188/8453=2, 2182/9806=1 H GLU 94 - HE3 LYS 52 lone 4 96 - 5 - 6654/7.1=1 HD21 ASN 20 - HE3 LYS 84 lone 4 87 - 5 - HE22 GLN 96 - HE3 LYS 52 lone 4 92 - 4 - HE21 GLN 19 - HE3 LYS 84 lone 4 82 - 4 - HE3 TRP 16 - HB2 PHE 10 lone 3 65 - 5 - HD21 ASN 20 - HE3 LYS 52 lone 3 84 - 4 - H GLU 54 - HB2 PHE 10 lone 3 66 - 5 - HD21 ASN 20 - HB2 PHE 10 lone 2 63 - 4 - H GLU 94 - HB2 PHE 10 lone 2 75 - 3 - HE22 GLN 96 - HB2 PHE 10 lone 2 70 - 3 - HE21 GLN 19 - HB2 PHE 10 lone 2 58 - 3 - Peak 3294 from cnoeabs.peaks (3.81, 2.80, 41.89 ppm; 4.56 A): 5 out of 33 assignments used, quality = 0.94: * HA LYS 84 + HE3 LYS 84 OK 81 100 - 81 - 6.0=43, 3213/1.8=15...(18) HA ALA 73 + HE3 LYS 52 OK 27 98 - 27 - 9905/3.8=6, 8491/4.7=5...(7) HA LYS 84 + HE3 LYS 52 OK 26 99 - 27 - 3214=5, 10663/7.1=3...(12) HA ALA 73 + HE3 LYS 84 OK 24 100 - 25 - 3228/5.0=3, 3217/5.0=3...(10) HA LYS 98 + HE3 LYS 52 OK 24 98 - 24 - 2691/4.7=3, 2688/3.0=3...(10) HB2 PHE 79 - HE3 LYS 84 OK 19 96 - 21 - 3228/5.0=2, 2506/7.0=2...(10) HA LYS 84 - HB2 PHE 10 OK 19 79 - 24 - 3214=4, 3213/1.8=3...(11) HB2 SER 105 - HE3 LYS 84 OK 16 100 - 16 - 3217/5.0=1, 3283/1.8=1...(8) HB3 SER 105 - HE3 LYS 84 OK 16 100 - 16 - 3217/5.0=1, 3283/1.8=1...(8) HB3 TRP 16 - HE3 LYS 52 OK 15 80 - 19 - 8834/3.8=5, ~1562=3...(7) HB2 PHE 79 - HB2 PHE 10 OK 15 72 - 21 - ~11094=4, ~11098=3...(5) HA TRP 80 - HE3 LYS 84 OK 15 70 - 22 - 7.7/10902=4, 7.9/11242=3...(10) HA LYS 98 - HE3 LYS 84 OK 12 100 - 12 - 3217/5.0=1, 3228/5.0=1 HA LYS 98 - HB2 PHE 10 OK 11 78 - 14 - ~8721=2, 10143/4.4=2...(4) HB3 TRP 16 - HE3 LYS 84 poor 8 82 - 10 - 4.3/9444=1, 437/7.0=1 HA ALA 73 - HB2 PHE 10 lone 7 78 - 9 - ~7031=2 HA TRP 80 - HE3 LYS 52 lone 6 67 - 9 - 9999/3.0=2, ~9422=1, ~9423=1 HB2 PHE 79 - HE3 LYS 52 lone 6 93 - 6 - HB2 SER 105 - HE3 LYS 52 lone 5 98 - 5 - 10251/9419=1 HB3 SER 105 - HE3 LYS 52 lone 5 98 - 5 - 10251/9419=1 HA3 GLY 32 - HE3 LYS 84 lone 3 79 - 4 - HB3 TRP 16 - HB2 PHE 10 lone 3 58 - 5 - 4.3/9444=1 HB2 SER 105 - HB2 PHE 10 lone 3 78 - 3 - HB3 SER 105 - HB2 PHE 10 lone 2 78 - 3 - HA TRP 80 - HB2 PHE 10 lone 2 48 - 4 - HA ARG 44 - HE3 LYS 84 lone 2 65 - 3 - HA ARG 44 - HE3 LYS 52 lone 2 63 - 3 - HA3 GLY 97 - HE3 LYS 84 lone 2 63 - 2 - HA3 GLY 32 - HB2 PHE 10 lone 1 56 - 2 - HA3 GLY 97 - HE3 LYS 52 lone 1 61 - 2 - HA3 GLY 32 - HE3 LYS 52 lone 1 76 - 1 - HA3 GLY 97 - HB2 PHE 10 lone 1 43 - 2 - HA ARG 44 - HB2 PHE 10 lone 1 45 - 1 - Peak 3295 from cnoeabs.peaks (0.84, 2.80, 41.89 ppm; 3.27 A): 6 out of 48 assignments used, quality = 0.92: * HB2 LYS 84 + HE3 LYS 84 OK 58 100 - 58 - 5.0=27, 3.0/3214=5...(23) HG LEU 15 + HE3 LYS 52 OK 36 99 - 36 - 2.1/9419=4, 390/3.8=3...(20) QG2 VAL 25 + HB2 PHE 10 OK 34 77 - 45 - 2.1/8154=12, ~8950=9...(13) QG2 ILE 11 + HB2 PHE 10 OK 34 74 - 46 - 8060/3.0=10, 4.0/6082=8...(17) QD2 LEU 17 + HE3 LYS 84 OK 20 100 - 20 - 486/3.0=2, 10213/3.0=2...(4) QG2 ILE 11 + HE3 LYS 52 OK 20 96 - 21 - 8053/3.0=3, 4.0/6082=2...(7) HG LEU 15 - HE3 LYS 84 OK 20 100 - 20 - 2.1/9419=2, 478/3.0=1...(9) QD1 LEU 17 - HE3 LYS 84 OK 18 100 - 18 - 478/3.0=2, 478/3.8=1...(6) QD1 ILE 67 - HE3 LYS 52 OK 17 61 - 27 - 2136/3.0=3, 8428/3.0=3...(10) QD1 LEU 12 - HE3 LYS 84 OK 16 99 - 16 - 2.1/3296=1, 3229/5.0=1 QD1 LEU 51 - HE3 LYS 52 OK 16 91 - 18 - ~1552=2, ~1563=2...(9) HB2 LYS 84 - HE3 LYS 52 OK 15 99 - 15 - 3.0/3214=2, 3.0/3258=2...(6) HB2 LYS 84 - HB2 PHE 10 OK 13 79 - 17 - 8723/2.5=2, 3.0/3214=1...(7) QD1 LEU 109 - HE3 LYS 84 OK 13 100 - 13 - 10740/7.0=2, ~11182=1 QG2 VAL 25 - HE3 LYS 52 OK 13 98 - 13 - 2.1/8154=4 HG LEU 15 - HB2 PHE 10 OK 12 79 - 15 - ~11041=3, 8723/2.5=2...(6) HD2 LYS 98 - HE3 LYS 52 OK 11 76 - 15 - 2741/4.7=1, 2738/3.0=1...(6) QD2 LEU 17 - HE3 LYS 52 OK 11 99 - 11 - 10303/4.7=2, 10213/3.0=1 QD1 LEU 17 - HE3 LYS 52 OK 11 99 - 11 - 391/3.0=1, 390/3.8=1 QD1 LEU 12 - HE3 LYS 52 lone 10 98 - 10 - QG2 ILE 23 - HE3 LYS 84 poor 9 68 - 13 - ~8916=1, ~8915=1, ~11182=1 HD2 LYS 98 - HB2 PHE 10 poor 8 56 - 15 - 8723/2.5=2, ~10728=2...(5) QG2 ILE 23 - HE3 LYS 52 poor 8 65 - 12 - 624/3.0=2, ~616=1, 8140/4.7=1 QG2 ILE 11 - HE3 LYS 84 lone 7 98 - 7 - 4.0/6082=1 QD2 LEU 17 - HB2 PHE 10 lone 7 79 - 9 - 6089/4.6=1, 8723/2.5=1 QD1 LEU 17 - HB2 PHE 10 lone 7 79 - 8 - 6089/4.6=1, 8723/2.5=1 QD1 LEU 12 - HB2 PHE 10 lone 6 77 - 8 - 6089/4.6=2, 8156/2.5=1 QG2 VAL 25 - HE3 LYS 84 lone 6 99 - 6 - 2.1/8154=2 QD1 LEU 51 - HB2 PHE 10 lone 6 69 - 8 - 8723/2.5=1 QD1 LEU 51 - HE3 LYS 84 lone 5 93 - 6 - QG2 VAL 102 - HE3 LYS 52 lone 5 99 - 5 - QD1 ILE 67 - HB2 PHE 10 lone 4 43 - 9 - ~8718=1, ~8713=1 QG2 VAL 102 - HE3 LYS 84 lone 4 100 - 4 - QD1 LEU 109 - HE3 LYS 52 lone 3 99 - 3 - QG2 VAL 102 - HB2 PHE 10 lone 3 79 - 4 - QG2 ILE 23 - HB2 PHE 10 lone 3 46 - 7 - HD2 LYS 98 - HE3 LYS 84 lone 3 79 - 4 - QG2 VAL 6 - HB2 PHE 10 lone 3 79 - 4 - QG1 VAL 6 - HB2 PHE 10 lone 3 79 - 4 - QD1 ILE 67 - HE3 LYS 84 lone 3 63 - 4 - QD1 LEU 109 - HB2 PHE 10 lone 2 79 - 3 - QG1 VAL 103 - HE3 LYS 52 lone 2 69 - 2 - QG1 VAL 103 - HB2 PHE 10 lone 1 49 - 3 - QG1 VAL 6 - HE3 LYS 84 lone 1 100 - 1 - QG2 VAL 6 - HE3 LYS 84 lone 1 100 - 1 - QG1 VAL 6 - HE3 LYS 52 lone 1 99 - 1 - QG2 VAL 6 - HE3 LYS 52 lone 1 99 - 1 - QG1 VAL 103 - HE3 LYS 84 lone 1 71 - 1 - Peak 3296 from cnoeabs.peaks (1.52, 2.80, 41.89 ppm; 4.17 A): 3 out of 33 assignments used, quality = 0.96: * HB3 LYS 84 + HE3 LYS 84 OK 84 100 - 84 - 5.0=57, 3.0/3214=9...(24) HD2 LYS 88 + HE3 LYS 84 OK 50 100 - 50 - 5.4/9425=4, 3285/1.8=4...(30) HD3 LYS 88 + HE3 LYS 84 OK 50 100 - 50 - 5.4/9425=4, 3285/1.8=4...(30) QB ALA 73 - HE3 LYS 52 OK 32 98 - 32 - 8495/4.7=6, 9906/3.8=5...(8) HG LEU 12 - HE3 LYS 84 OK 28 99 - 28 - 3285/1.8=2, 3219/5.0=2...(13) HB3 LYS 84 - HE3 LYS 52 OK 27 99 - 27 - 3.0/3214=3, 3.0/3258=2...(14) HB3 LEU 83 - HE3 LYS 84 OK 26 59 - 45 - ~10577=5, 4.2/3293=3...(23) HB3 LYS 84 - HB2 PHE 10 OK 23 79 - 29 - 3.0/3214=2, 3.8/3280=2...(15) QB ALA 73 - HE3 LYS 84 OK 22 100 - 22 - 2329/6.0=2, 2.1/3294=2...(12) HB3 LEU 51 - HE3 LYS 52 OK 20 67 - 30 - 1465/7.1=4, ~9422=4...(12) HG LEU 109 - HE3 LYS 84 OK 19 95 - 20 - ~11182=2, 3219/5.0=2...(10) HG LEU 12 - HE3 LYS 52 OK 14 97 - 14 - 8070/4.7=2, 219/3.0=1...(4) QB ALA 73 - HB2 PHE 10 OK 11 78 - 14 - 8496/9418=3, 9897/4.0=3...(4) HB3 LEU 109 - HE3 LYS 84 OK 11 63 - 17 - ~11182=2, 3017/5.0=1, ~11183=1 HB3 LYS 58 - HB2 PHE 10 poor 10 46 - 21 - ~11042=3, ~10792=3...(8) HD3 LYS 88 - HE3 LYS 52 lone 10 99 - 10 - 5.4/9425=1 HD2 LYS 88 - HE3 LYS 52 lone 10 99 - 10 - 5.4/9425=1 HG LEU 12 - HB2 PHE 10 poor 9 76 - 12 - ~8776=1, 8449/9806=1...(4) HB3 LEU 51 - HE3 LYS 84 lone 7 70 - 10 - HB3 LYS 58 - HE3 LYS 84 lone 6 68 - 9 - ~1767=1 HB3 LEU 83 - HE3 LYS 52 lone 6 57 - 10 - 4.2/3293=1, 10545/3.0=1 HB3 LEU 51 - HB2 PHE 10 poor 5 48 - 11 - 9408/9418=2 HB3 LYS 58 - HE3 LYS 52 lone 5 65 - 8 - ~10442=1 HG LEU 109 - HE3 LYS 52 lone 5 93 - 5 - HD2 LYS 88 - HB2 PHE 10 lone 4 79 - 5 - HD3 LYS 88 - HB2 PHE 10 lone 4 79 - 5 - HG LEU 109 - HB2 PHE 10 lone 3 71 - 4 - HB3 LEU 109 - HE3 LYS 52 lone 2 61 - 3 - HB3 LEU 83 - HB2 PHE 10 lone 2 40 - 4 - HB3 LEU 109 - HB2 PHE 10 lone 2 43 - 4 - HG2 PRO 43 - HE3 LYS 52 lone 2 59 - 3 - HG2 PRO 43 - HE3 LYS 84 lone 1 61 - 2 - HG2 PRO 43 - HB2 PHE 10 lone 1 42 - 2 - Peak 3297 from cnoeabs.peaks (1.21, 2.80, 41.89 ppm; 3.03 A): 3 out of 24 assignments used, quality = 1.00: HD2 LYS 84 + HE3 LYS 84 OK 100 100 - 100 - 3.0=100 * HG2 LYS 84 + HE3 LYS 84 OK 66 100 - 66 - 3.8=52, 1.8/3300=4...(14) HD2 LYS 52 + HE3 LYS 52 OK 59 59 - 100 - 3.0=100 HG2 LYS 88 - HE3 LYS 84 OK 28 99 - 28 - 3.9/9425=3, 3288/1.8=3...(14) HB3 LEU 15 - HE3 LYS 52 OK 28 91 - 31 - 382/3.8=3, 1.8/1588=3...(16) HD2 LYS 84 - HE3 LYS 52 OK 19 99 - 20 - 1.8/3258=2, 3247=2...(6) HD2 LYS 84 - HB2 PHE 10 OK 18 79 - 23 - 1.8/3258=2, 3246/1.8=2...(7) HB2 LEU 83 - HE3 LYS 84 OK 17 73 - 23 - ~10577=2, 10548/3.0=2...(7) HD2 LYS 52 - HB2 PHE 10 OK 16 42 - 40 - 1.8/1570=4, 1559=3...(19) HD2 LYS 52 - HE3 LYS 84 OK 16 61 - 27 - 1.8/1570=3, 1559=2...(7) HG2 LYS 84 - HE3 LYS 52 OK 16 99 - 16 - 1.8/3258=2, 2.9/3258=1...(6) HB3 LEU 15 - HE3 LYS 84 OK 15 93 - 17 - 3.1/9419=2, 1.8/1588=2...(5) HG2 LYS 84 - HB2 PHE 10 OK 13 79 - 16 - 2.9/3280=1, 1.8/3258=1...(6) HB2 LEU 12 - HE3 LYS 84 OK 11 85 - 13 - 3288/1.8=1 HG13 ILE 23 - HE3 LYS 52 OK 11 86 - 12 - 8142/4.7=2, 638/3.8=1 HG13 ILE 23 - HE3 LYS 84 OK 10 88 - 12 - ~8915=1, 8916/1.8=1...(4) HG2 LYS 88 - HE3 LYS 52 lone 9 98 - 9 - HB3 LEU 15 - HB2 PHE 10 poor 8 69 - 12 - ~11041=2, ~8722=1...(4) HB2 LEU 12 - HE3 LYS 52 lone 6 83 - 7 - 8768/4.7=1 HG13 ILE 23 - HB2 PHE 10 lone 4 64 - 7 - HB2 LEU 83 - HE3 LYS 52 lone 3 71 - 5 - HB2 LEU 12 - HB2 PHE 10 lone 3 61 - 5 - HG2 LYS 88 - HB2 PHE 10 lone 2 77 - 2 - HB2 LEU 83 - HB2 PHE 10 lone 1 51 - 2 - Peak 3298 from cnoeabs.peaks (1.38, 2.80, 41.89 ppm; 3.31 A): 3 out of 30 assignments used, quality = 1.00: HD3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 - 3.0=100 * HG3 LYS 84 + HE3 LYS 84 OK 79 100 - 79 - 3.8=68, 1.8/3299=7...(15) HB3 LYS 52 + HE3 LYS 52 OK 48 89 - 53 - 4.7=34, 2.9/1588=5...(11) HB2 LYS 88 - HE3 LYS 84 OK 32 96 - 34 - 3.0/9425=4, 3406/3.0=4...(19) HD3 LYS 84 - HE3 LYS 52 OK 28 99 - 28 - 3258=3, 1.8/3299=2...(15) HG3 LYS 31 - HE3 LYS 52 OK 25 99 - 25 - 876/1.8=3, 3.9/1591=2...(7) HB3 LYS 52 - HB2 PHE 10 OK 24 67 - 35 - 3.4/1559=4, 3.4/1570=4...(22) HG3 LYS 84 - HE3 LYS 52 OK 24 99 - 24 - 3258=2, 2.9/3258=2...(10) HB3 LYS 52 - HE3 LYS 84 OK 23 92 - 25 - 3.4/1570=3, 3.4/1559=3...(10) HG LEU 83 - HE3 LYS 84 OK 23 87 - 27 - ~10577=4, 10571/3.0=2...(14) HD3 LYS 84 - HB2 PHE 10 OK 22 79 - 28 - 3258=2, 1.8/3299=2...(12) HG LEU 17 - HE3 LYS 84 OK 17 99 - 17 - 2.1/3295=1, 3287/1.8=1...(5) HG3 LYS 84 - HB2 PHE 10 OK 16 79 - 21 - 3258=2, 2.9/3280=2...(8) HD3 LYS 58 - HE3 LYS 52 OK 14 95 - 15 - 10441/3.0=2, 9552/3.8=1 HB2 LYS 88 - HE3 LYS 52 OK 14 93 - 15 - 3.0/9425=2, 3406/3.0=1...(5) HG LEU 17 - HE3 LYS 52 OK 11 98 - 12 - 11251/4.7=1, 1553/3.0=1 HD3 LYS 58 - HB2 PHE 10 OK 10 73 - 14 - 1815/2.5=2, 9573/4.4=2, ~1782=1 QB ALA 64 - HE3 LYS 52 lone 7 99 - 7 - 8407/3.8=1, ~9687=1 HG LEU 17 - HB2 PHE 10 lone 5 77 - 7 - HD3 LYS 58 - HE3 LYS 84 lone 5 97 - 5 - QB ALA 64 - HB2 PHE 10 lone 5 79 - 6 - 9691/1.8=3, ~9690=1 HG LEU 83 - HE3 LYS 52 lone 4 84 - 5 - QB ALA 64 - HE3 LYS 84 lone 4 100 - 4 - HG3 LYS 31 - HB2 PHE 10 lone 3 79 - 4 - HG3 LYS 31 - HE3 LYS 84 lone 3 100 - 3 - HB2 LYS 88 - HB2 PHE 10 lone 3 72 - 4 - HG LEU 83 - HB2 PHE 10 lone 2 63 - 2 - QB ALA 3 - HE3 LYS 52 lone 1 97 - 1 - QB ALA 3 - HE3 LYS 84 lone 1 99 - 1 - QB ALA 3 - HB2 PHE 10 lone 1 76 - 1 - Peak 3299 from cnoeabs.peaks (1.20, 2.80, 41.89 ppm; 3.01 A): 2 out of 21 assignments used, quality = 1.00: * HD2 LYS 84 + HE3 LYS 84 OK 100 100 - 100 - 3.0=100 HG2 LYS 84 + HE3 LYS 84 OK 65 100 - 65 - 3.8=51, 1.8/3300=4...(14) HG2 LYS 88 - HE3 LYS 84 OK 28 100 - 28 - 3.9/9425=3, 3288/1.8=3...(13) HB3 LEU 15 - HE3 LYS 52 OK 24 84 - 29 - 382/3.8=3, 1.8/1588=3...(15) HD2 LYS 84 - HE3 LYS 52 OK 19 99 - 19 - 1.8/3258=2, 3247=2...(6) HD2 LYS 84 - HB2 PHE 10 OK 18 79 - 22 - 1.8/3258=2, 3246/1.8=2...(5) HG2 LYS 84 - HE3 LYS 52 OK 15 99 - 16 - 1.8/3258=2, 2.9/3258=1...(6) HB3 LEU 15 - HE3 LYS 84 OK 14 87 - 16 - 1.8/1588=2, 3.1/9419=2...(4) HB2 LEU 83 - HE3 LYS 84 OK 14 63 - 22 - ~10577=2, ~10544=1...(7) HG2 LYS 84 - HB2 PHE 10 OK 12 79 - 16 - 2.9/3280=1, 1.8/3258=1...(5) HB2 LEU 12 - HE3 LYS 84 OK 12 92 - 13 - 3288/1.8=1 HG13 ILE 23 - HE3 LYS 84 poor 9 81 - 11 - ~8915=1, 8916/1.8=1...(4) HG2 LYS 88 - HE3 LYS 52 lone 9 99 - 9 - HG13 ILE 23 - HE3 LYS 52 poor 9 78 - 11 - 8142/4.7=2, 638/3.8=1 HB3 LEU 15 - HB2 PHE 10 poor 7 63 - 12 - ~11041=2, ~8722=1...(4) HB2 LEU 12 - HE3 LYS 52 lone 7 89 - 8 - 8768/4.7=1, 10842/3.8=1 HG13 ILE 23 - HB2 PHE 10 lone 4 57 - 7 - HB2 LEU 12 - HB2 PHE 10 lone 3 67 - 5 - HB2 LEU 83 - HE3 LYS 52 lone 3 61 - 4 - HG2 LYS 88 - HB2 PHE 10 lone 2 79 - 2 - HB2 LEU 83 - HB2 PHE 10 lone 1 43 - 1 - Peak 3300 from cnoeabs.peaks (1.37, 2.80, 41.89 ppm; 3.31 A): 2 out of 30 assignments used, quality = 1.00: * HD3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 - 3.0=100 HG3 LYS 84 + HE3 LYS 84 OK 79 100 - 79 - 3.8=68, 1.8/3299=7...(15) HB3 LYS 52 - HE3 LYS 52 OK 45 84 - 53 - 4.7=34, 2.9/1588=5...(11) HB2 LYS 88 - HE3 LYS 84 OK 31 92 - 33 - 3.0/9425=4, 3406/3.0=4...(19) HD3 LYS 84 - HE3 LYS 52 OK 27 99 - 28 - 3258=3, 1.8/3299=2...(13) HG LEU 83 - HE3 LYS 84 OK 25 92 - 27 - ~10577=4, 10571/3.0=2...(14) HG3 LYS 31 - HE3 LYS 52 OK 24 99 - 25 - 876/1.8=3, 3.9/1591=2...(7) HG3 LYS 84 - HE3 LYS 52 OK 23 99 - 23 - 3258=2, 2.9/3258=2...(10) HD3 LYS 84 - HB2 PHE 10 OK 22 79 - 28 - 3258=2, 1.8/3299=2...(12) HB3 LYS 52 - HB2 PHE 10 OK 22 63 - 35 - 3.4/1559=4, 3.4/1570=4...(21) HB3 LYS 52 - HE3 LYS 84 OK 22 87 - 25 - 3.4/1570=3, 3.4/1559=3...(10) HG LEU 17 - HE3 LYS 84 OK 16 98 - 17 - 2.1/3295=1, 3287/1.8=1...(5) HG3 LYS 84 - HB2 PHE 10 OK 16 79 - 20 - 3258=2, 2.9/3280=2...(8) HD3 LYS 58 - HE3 LYS 52 OK 14 97 - 15 - 10441/3.0=2, 9552/3.8=1 HB2 LYS 88 - HE3 LYS 52 OK 13 89 - 14 - 3.0/9425=2, 3406/3.0=1...(5) HG LEU 17 - HE3 LYS 52 OK 11 96 - 11 - 11251/4.7=1 HD3 LYS 58 - HB2 PHE 10 OK 11 76 - 14 - 1815/2.5=2, 9573/4.4=2, ~1782=1 QB ALA 64 - HE3 LYS 52 lone 6 99 - 7 - 8407/3.8=1, ~9687=1 HD3 LYS 58 - HE3 LYS 84 lone 5 99 - 5 - HG LEU 17 - HB2 PHE 10 lone 5 75 - 6 - QB ALA 64 - HB2 PHE 10 lone 5 79 - 6 - 9691/1.8=3, ~9690=1 HG LEU 83 - HE3 LYS 52 lone 5 89 - 5 - QB ALA 64 - HE3 LYS 84 lone 4 100 - 4 - HG3 LYS 31 - HB2 PHE 10 lone 3 79 - 4 - HG3 LYS 31 - HE3 LYS 84 lone 3 100 - 3 - HB2 LYS 88 - HB2 PHE 10 lone 2 67 - 4 - HG LEU 83 - HB2 PHE 10 lone 2 67 - 3 - QB ALA 3 - HE3 LYS 52 lone 1 95 - 1 - QB ALA 3 - HE3 LYS 84 lone 1 97 - 1 - QB ALA 3 - HB2 PHE 10 lone 0 73 - 1 - Peak 3301 from cnoeabs.peaks (2.69, 2.80, 41.89 ppm; 2.40 A): 1 out of 15 assignments used, quality = 1.00: * HE2 LYS 84 + HE3 LYS 84 OK 100 100 - 100 - 1.8=100 HB3 PHE 10 - HB2 PHE 10 OK 45 45 - 100 - 1.8=100 HE2 LYS 84 - HE3 LYS 52 OK 11 99 - 11 - HB3 PHE 10 - HE3 LYS 52 OK 10 63 - 16 - 3.0/123=2, ~1591=1...(7) HE2 LYS 84 - HB2 PHE 10 poor 9 79 - 11 - HB3 PHE 10 - HE3 LYS 84 poor 7 65 - 11 - 3.0/123=1 HB2 PHE 40 - HB2 PHE 10 poor 6 49 - 13 - ~1134=2, ~5556=1...(4) HB2 ASN 87 - HE3 LYS 84 lone 6 100 - 6 - HB2 ASP 82 - HE3 LYS 84 lone 4 95 - 4 - HB2 PHE 40 - HE3 LYS 84 lone 2 71 - 2 - HB2 ASN 87 - HE3 LYS 52 lone 1 99 - 1 - HB2 ASP 82 - HE3 LYS 52 lone 1 93 - 1 - HB2 ASP 82 - HB2 PHE 10 lone 1 71 - 2 - HB2 PHE 40 - HE3 LYS 52 lone 1 69 - 2 - HB2 ASN 87 - HB2 PHE 10 lone 1 79 - 1 - Peak 3302 from cnoeabs.peaks (2.80, 2.80, 41.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 HE3 LYS 52 + HE3 LYS 52 OK 98 98 - 100 HB2 PHE 10 + HB2 PHE 10 OK 65 65 - 100 Peak 3304 from cnoeabs.peaks (8.77, 4.36, 55.01 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * H ASN 85 + HA ASN 85 OK 100 100 - 100 - 2.9=100 H ALA 45 - HA ASN 85 lone 5 70 - 7 - 7491/3.6=1, 7472=1 H ILE 90 - HA ASN 85 lone 5 92 - 5 - 7491/3.6=2 H GLU 63 - HA ASN 85 lone 3 79 - 4 - 7491/3.6=1 H ILE 23 - HA ASN 85 lone 2 65 - 3 - 3215/4.8=1 Peak 3305 from cnoeabs.peaks (4.36, 4.36, 55.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 85 + HA ASN 85 OK 100 100 - 100 Peak 3306 from cnoeabs.peaks (2.90, 4.36, 55.01 ppm; 3.12 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ASN 85 + HA ASN 85 OK 100 100 - 100 - 3.0=100 HB3 ASN 78 - HA ASN 85 OK 41 100 - 41 - 3312=6, 3320/3.0=6...(16) HE3 LYS 88 - HA ASN 85 lone 7 96 - 7 - 7493/3.6=2, 7473/2.9=1 HE2 LYS 88 - HA ASN 85 lone 6 92 - 7 - 7493/3.6=1, 7473/2.9=1 HD3 ARG 66 - HA ASN 85 lone 3 100 - 3 - HB2 PHE 104 - HA ASN 85 lone 3 71 - 4 - HB3 PHE 104 - HA ASN 85 lone 3 68 - 4 - HE2 LYS 58 - HA ASN 85 lone 1 65 - 1 - Peak 3307 from cnoeabs.peaks (3.19, 4.36, 55.01 ppm; 3.72 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ASN 85 + HA ASN 85 OK 100 100 - 100 - 3.0=100 HB3 ASP 46 - HA ASN 85 OK 16 92 - 17 - 4.6/7421=4, 3319=3...(8) HB2 TRP 42 - HA ASN 85 OK 10 94 - 11 - 7474/2.9=2, 7482/4.4=1...(5) HB3 TRP 42 - HA ASN 85 OK 10 94 - 11 - 7474/2.9=2, 7482/4.4=1...(5) HB3 HIS 59 - HA ASN 85 lone 6 100 - 6 - HB2 HIS 59 - HA ASN 85 lone 6 100 - 6 - HA LYS 52 - HA ASN 85 lone 3 70 - 5 - 7494/3.6=2 Peak 3309 from cnoeabs.peaks (7.98, 4.36, 55.01 ppm; 4.46 A): 1 out of 5 assignments used, quality = 1.00: * HD22 ASN 85 + HA ASN 85 OK 100 100 - 100 - 4.4=100 H GLY 32 - HA ASN 85 OK 18 82 - 22 - 10814/2.9=13, 3323/3.0=3...(5) H GLN 96 - HA ASN 85 OK 14 100 - 14 - 7203/3.6=3, 3323/3.0=3...(4) H VAL 76 - HA ASN 85 lone 7 71 - 10 - 7072/3.6=2, 3316/3.0=2...(5) HD22 ASN 68 - HA ASN 85 lone 4 94 - 4 - Peak 3310 from cnoeabs.peaks (7.56, 4.36, 55.01 ppm; 3.75 A): 1 out of 9 assignments used, quality = 1.00: * H GLN 86 + HA ASN 85 OK 100 100 - 100 - 3.6=100 HD21 ASN 78 - HA ASN 85 OK 39 100 - 40 - 3.5/3306=7, 7125/3.0=6...(14) H GLU 75 - HA ASN 85 lone 8 82 - 10 - ~2359=1, 10664/4.8=1...(4) H LEU 83 - HA ASN 85 poor 8 65 - 12 - 7477/2.9=4, 10664/4.8=3...(5) H ARG 44 - HA ASN 85 lone 6 70 - 9 - 6538/2.9=3, ~1259=2 H ALA 95 - HA ASN 85 lone 6 88 - 7 - 4.6/3309=1, 7198/4.4=1...(4) HD22 ASN 87 - HA ASN 85 lone 5 99 - 5 - 10664/4.8=2, 7477/2.9=2 H GLN 49 - HA ASN 85 lone 5 99 - 5 - H ASN 68 - HA ASN 85 lone 2 70 - 3 - Peak 3311 from cnoeabs.peaks (8.77, 2.90, 37.51 ppm; 3.88 A): 2 out of 10 assignments used, quality = 0.96: * H ASN 85 + HB2 ASN 85 OK 93 100 - 93 - 4.0=92, 7491/4.4=16 H ASN 85 + HB3 ASN 78 OK 34 79 - 43 - 7473=11, 2.9/3306=9...(10) H ALA 45 - HB2 ASN 85 lone 5 70 - 7 - 3304/3.0=1, 3318/1.8=1 H ILE 90 - HB2 ASN 85 lone 4 92 - 5 - 7491/4.4=2, 3304/3.0=1 H GLU 63 - HB2 ASN 85 lone 3 79 - 4 - 7491/4.4=1 H ILE 23 - HB2 ASN 85 lone 2 65 - 3 - H ILE 90 - HB3 ASN 78 lone 1 67 - 1 - H ALA 45 - HB3 ASN 78 lone 1 48 - 2 - H GLU 63 - HB3 ASN 78 lone 1 55 - 1 - H ILE 23 - HB3 ASN 78 lone 1 45 - 1 - Peak 3312 from cnoeabs.peaks (4.36, 2.90, 37.51 ppm; 3.24 A): 2 out of 10 assignments used, quality = 1.00: * HA ASN 85 + HB2 ASN 85 OK 100 100 - 100 - 3.0=100 HA ASN 78 + HB3 ASN 78 OK 65 65 - 100 - 3.0=100 HA ASN 85 - HB3 ASN 78 OK 34 79 - 44 - 3306=12, 3.0/3320=6...(18) HA ASN 78 - HB2 ASN 85 OK 33 90 - 38 - 2473=9, 3319/1.8=5...(14) HA VAL 103 - HB3 ASN 78 lone 2 55 - 4 - HA VAL 103 - HB2 ASN 85 lone 2 79 - 3 - HA THR 5 - HB2 ASN 85 lone 1 88 - 1 - HA THR 5 - HB3 ASN 78 lone 1 64 - 2 - HA ALA 3 - HB2 ASN 85 lone 1 93 - 1 - HA ALA 3 - HB3 ASN 78 lone 0 68 - 0 - Peak 3313 from cnoeabs.peaks (2.90, 2.90, 37.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 85 + HB2 ASN 85 OK 100 100 - 100 HB3 ASN 78 + HB3 ASN 78 OK 79 79 - 100 Peak 3314 from cnoeabs.peaks (3.19, 2.90, 37.51 ppm; 3.08 A): 1 out of 14 assignments used, quality = 1.00: * HB3 ASN 85 + HB2 ASN 85 OK 100 100 - 100 - 1.8=100 HB3 ASN 85 - HB3 ASN 78 OK 35 79 - 45 - 3320=11, 3.0/3306=6...(20) HB3 ASP 46 - HB2 ASN 85 poor 10 92 - 11 - 3320=2, 3307/3.0=2...(5) HB3 TRP 42 - HB2 ASN 85 lone 6 94 - 6 - 3307/3.0=1 HB2 TRP 42 - HB2 ASN 85 lone 6 94 - 6 - 3307/3.0=1 HB3 HIS 59 - HB2 ASN 85 lone 4 100 - 4 - HB2 HIS 59 - HB2 ASN 85 lone 4 100 - 4 - HA LYS 52 - HB2 ASN 85 lone 2 70 - 3 - HA LYS 52 - HB3 ASN 78 lone 1 48 - 3 - 1501/4.1=1 HB3 ASP 46 - HB3 ASN 78 lone 1 67 - 2 - HB3 TRP 42 - HB3 ASN 78 lone 1 69 - 2 - HB2 TRP 42 - HB3 ASN 78 lone 1 69 - 2 - HB3 HIS 59 - HB3 ASN 78 lone 1 78 - 1 - HB2 HIS 59 - HB3 ASN 78 lone 1 78 - 1 - Peak 3315 from cnoeabs.peaks (7.21, 2.90, 37.51 ppm; 4.43 A): 1 out of 16 assignments used, quality = 1.00: * HD21 ASN 85 + HB2 ASN 85 OK 100 100 - 100 - 3.5=100 HD21 ASN 85 - HB3 ASN 78 OK 30 79 - 39 - 7481=10, 3.5/3320=10...(6) HZ3 TRP 60 - HB2 ASN 85 lone 4 99 - 4 - HD1 TRP 60 - HB2 ASN 85 lone 4 96 - 4 - HZ3 TRP 80 - HB2 ASN 85 lone 3 100 - 3 - HZ PHE 79 - HB2 ASN 85 lone 2 61 - 4 - QE PHE 10 - HB3 ASN 78 lone 2 40 - 6 - ~5509=1, ~5509=1, 4.4/2488=1 HZ PHE 79 - HB3 ASN 78 lone 2 42 - 6 - 8.2/7141=3, 5.8/11097=2 QD PHE 104 - HB2 ASN 85 lone 2 59 - 4 - HE21 GLN 27 - HB2 ASN 85 lone 2 63 - 3 - HZ3 TRP 80 - HB3 ASN 78 lone 2 78 - 3 - ~11240=1 HZ3 TRP 60 - HB3 ASN 78 lone 2 77 - 2 - QD PHE 104 - HB3 ASN 78 lone 2 40 - 4 - HD1 TRP 60 - HB3 ASN 78 lone 2 71 - 2 - QE PHE 10 - HB2 ASN 85 lone 1 59 - 2 - HE21 GLN 27 - HB3 ASN 78 lone 1 43 - 1 - Peak 3316 from cnoeabs.peaks (7.98, 2.90, 37.51 ppm; 3.83 A): 1 out of 10 assignments used, quality = 1.00: * HD22 ASN 85 + HB2 ASN 85 OK 100 100 - 100 - 3.5=100 HD22 ASN 85 - HB3 ASN 78 OK 25 79 - 32 - 7487=9, 3.5/3320=8...(6) H GLY 32 - HB2 ASN 85 OK 13 82 - 16 - 10814/4.0=8, 3323/1.8=3...(4) H VAL 76 - HB3 ASN 78 OK 11 49 - 23 - 3.6/2359=14, 4.6/3317=2...(6) H GLN 96 - HB2 ASN 85 OK 11 100 - 11 - 3323/1.8=3, 3309/3.0=2...(4) H VAL 76 - HB2 ASN 85 poor 7 71 - 10 - 3.6/2359=3, 3323/1.8=1...(4) HD22 ASN 68 - HB2 ASN 85 lone 3 94 - 3 - H GLN 96 - HB3 ASN 78 lone 3 78 - 4 - H GLY 32 - HB3 ASN 78 lone 2 58 - 3 - HD22 ASN 68 - HB3 ASN 78 lone 1 69 - 2 - Peak 3317 from cnoeabs.peaks (7.56, 2.90, 37.51 ppm; 3.78 A): 3 out of 18 assignments used, quality = 0.98: * H GLN 86 + HB2 ASN 85 OK 79 100 - 79 - 4.4=63, 7494/1.8=22...(9) HD21 ASN 78 + HB3 ASN 78 OK 79 79 - 100 - 3.5=100 HD21 ASN 78 + HB2 ASN 85 OK 46 100 - 47 - 7125=10, 1.7/7131=8...(14) H GLU 75 - HB3 ASN 78 OK 33 58 - 57 - 3.0/2359=16, ~2358=14...(16) H GLN 86 - HB3 ASN 78 OK 30 79 - 38 - 7493=8, 3.6/3306=7...(12) H GLU 75 - HB2 ASN 85 poor 10 82 - 12 - 3.0/2359=4, 3310/3.0=1 H GLN 49 - HB3 ASN 78 poor 9 76 - 11 - 9353/4.1=3, 2474/3.0=2...(4) H LEU 83 - HB2 ASN 85 poor 7 65 - 11 - 7477/4.0=3, 3324/1.8=2...(5) H GLN 49 - HB2 ASN 85 lone 7 99 - 7 - 3324/1.8=1 H ALA 95 - HB2 ASN 85 lone 6 88 - 6 - 7198/3.5=2, 4.6/3316=1 H LEU 83 - HB3 ASN 78 lone 4 45 - 9 - 4.6/2486=1, 3.6/10382=1 H ARG 44 - HB2 ASN 85 lone 4 70 - 6 - 6538/4.0=3, 3310/3.0=1 HD22 ASN 87 - HB2 ASN 85 lone 4 99 - 4 - 7477/4.0=1 H ASN 68 - HB2 ASN 85 lone 2 70 - 3 - HD22 ASN 87 - HB3 ASN 78 lone 2 75 - 2 - H ASN 68 - HB3 ASN 78 lone 2 48 - 4 - 9994/4.6=2 H ALA 95 - HB3 ASN 78 lone 2 64 - 3 - H ARG 44 - HB3 ASN 78 lone 1 48 - 3 - Peak 3318 from cnoeabs.peaks (8.77, 3.19, 37.51 ppm; 4.83 A): 1 out of 10 assignments used, quality = 1.00: * H ASN 85 + HB3 ASN 85 OK 100 100 - 100 - 4.0=100 H ALA 45 - HB3 ASP 46 OK 21 42 - 51 - ~9270=16, 4.6/6557=13...(6) H ASN 85 - HB3 ASP 46 OK 12 71 - 16 - 2.9/3307=4, 7474=3...(6) H ALA 45 - HB3 ASN 85 poor 8 70 - 11 - 3304/3.0=2, 7491/4.4=2...(6) H ILE 90 - HB3 ASN 85 lone 6 92 - 7 - 7491/4.4=2, 3304/3.0=2 H GLU 63 - HB3 ASN 85 lone 4 79 - 6 - 7491/4.4=2, 3304/3.0=1 H ILE 23 - HB3 ASN 85 lone 2 65 - 4 - H ILE 90 - HB3 ASP 46 lone 1 60 - 2 - H ILE 23 - HB3 ASP 46 lone 1 39 - 2 - H GLU 63 - HB3 ASP 46 lone 1 49 - 2 - Peak 3319 from cnoeabs.peaks (4.36, 3.19, 37.51 ppm; 4.07 A): 1 out of 10 assignments used, quality = 1.00: * HA ASN 85 + HB3 ASN 85 OK 100 100 - 100 - 3.0=100 HA ASN 78 - HB3 ASN 85 OK 40 90 - 46 - 3.0/3320=10, 2473/1.8=8...(16) HA ASN 85 - HB3 ASP 46 OK 15 71 - 21 - 3307=5, 7421/4.6=5...(9) HA THR 5 - HB3 ASP 46 lone 5 56 - 9 - 7421/4.6=8 HA VAL 103 - HB3 ASN 85 lone 4 79 - 4 - 10729/3.5=1 HA VAL 103 - HB3 ASP 46 lone 3 49 - 5 - ~10228=2, ~10227=1 HA THR 5 - HB3 ASN 85 lone 2 88 - 2 - HA ASN 78 - HB3 ASP 46 lone 2 58 - 3 - HA ALA 3 - HB3 ASN 85 lone 1 93 - 1 - HA ALA 3 - HB3 ASP 46 lone 1 61 - 2 - 7421/4.6=1 Peak 3320 from cnoeabs.peaks (2.90, 3.19, 37.51 ppm; 3.30 A): 2 out of 16 assignments used, quality = 1.00: * HB2 ASN 85 + HB3 ASN 85 OK 100 100 - 100 - 1.8=100 HB3 ASN 78 + HB3 ASN 85 OK 49 100 - 50 - 3314=10, 3306/3.0=7...(20) HB2 ASN 85 - HB3 ASP 46 poor 9 71 - 13 - 3314=3, 3.0/3307=2...(7) HE3 LYS 88 - HB3 ASN 85 lone 6 96 - 7 - 7493/4.4=1, 3306/3.0=1 HE2 LYS 88 - HB3 ASN 85 lone 6 92 - 6 - 7493/4.4=1, 3306/3.0=1 HD3 ARG 66 - HB3 ASN 85 lone 4 100 - 4 - HB2 PHE 104 - HB3 ASN 85 lone 3 71 - 4 - HB3 PHE 104 - HB3 ASN 85 lone 3 68 - 4 - HB3 ASN 78 - HB3 ASP 46 lone 2 71 - 2 - HE2 LYS 58 - HB3 ASN 85 lone 1 65 - 2 - HD3 ARG 66 - HB3 ASP 46 lone 1 70 - 1 - HE3 LYS 88 - HB3 ASP 46 lone 0 64 - 1 - HE2 LYS 88 - HB3 ASP 46 lone 0 60 - 1 - HE2 LYS 58 - HB3 ASP 46 lone 0 39 - 1 - HB2 PHE 104 - HB3 ASP 46 lone 0 43 - 1 - HB3 PHE 104 - HB3 ASP 46 lone 0 41 - 1 - Peak 3321 from cnoeabs.peaks (3.19, 3.19, 37.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 85 + HB3 ASN 85 OK 100 100 - 100 HB3 ASP 46 + HB3 ASP 46 OK 60 60 - 100 Peak 3322 from cnoeabs.peaks (7.21, 3.19, 37.51 ppm; 5.85 A): 1 out of 16 assignments used, quality = 1.00: * HD21 ASN 85 + HB3 ASN 85 OK 100 100 - 100 - 3.5=100 HD21 ASN 85 - HB3 ASP 46 OK 12 71 - 17 - 4.4/3307=4, 7482=4...(5) HZ3 TRP 60 - HB3 ASN 85 lone 7 99 - 7 - 10822/4.0=1, 3315/1.8=1 HD1 TRP 60 - HB3 ASN 85 lone 7 96 - 7 - 10822/4.0=1, 3315/1.8=1 HZ3 TRP 80 - HB3 ASN 85 lone 6 100 - 6 - 10822/4.0=1 HZ3 TRP 80 - HB3 ASP 46 lone 6 70 - 8 - ~11243=2, ~10726=2, ~10933=1 QD PHE 104 - HB3 ASN 85 lone 5 59 - 9 - 10386/10381=2, 7489/3.5=1 HE21 GLN 27 - HB3 ASN 85 lone 3 63 - 5 - 10811/3.5=1 HZ PHE 79 - HB3 ASN 85 lone 3 61 - 4 - 10822/4.0=1 QE PHE 10 - HB3 ASN 85 lone 2 59 - 4 - HD1 TRP 60 - HB3 ASP 46 lone 2 64 - 3 - HZ3 TRP 60 - HB3 ASP 46 lone 2 69 - 3 - QE PHE 10 - HB3 ASP 46 lone 1 35 - 4 - HE21 GLN 27 - HB3 ASP 46 lone 1 38 - 3 - 3.5/9280=1 QD PHE 104 - HB3 ASP 46 lone 1 35 - 3 - HZ PHE 79 - HB3 ASP 46 lone 1 36 - 2 - Peak 3323 from cnoeabs.peaks (7.98, 3.19, 37.51 ppm; 4.36 A): 1 out of 10 assignments used, quality = 1.00: * HD22 ASN 85 + HB3 ASN 85 OK 100 100 - 100 - 3.5=100 H GLY 32 - HB3 ASN 85 OK 16 82 - 20 - 10814/4.0=11, 3309/3.0=4...(4) H GLN 96 - HB3 ASN 85 OK 14 100 - 14 - 3309/3.0=3, 3316/1.8=3...(4) HD22 ASN 85 - HB3 ASP 46 poor 9 71 - 13 - 7488=3, 4.4/3307=3...(5) H VAL 76 - HB3 ASN 85 lone 7 71 - 9 - 3316/1.8=2, 3309/3.0=1 HD22 ASN 68 - HB3 ASN 85 lone 4 94 - 4 - H GLN 96 - HB3 ASP 46 lone 1 70 - 2 - H VAL 76 - HB3 ASP 46 lone 1 43 - 3 - H GLY 32 - HB3 ASP 46 lone 1 51 - 2 - HD22 ASN 68 - HB3 ASP 46 lone 1 62 - 1 - Peak 3324 from cnoeabs.peaks (7.56, 3.19, 37.51 ppm; 4.73 A): 2 out of 18 assignments used, quality = 1.00: * H GLN 86 + HB3 ASN 85 OK 100 100 - 100 - 4.4=100 HD21 ASN 78 + HB3 ASN 85 OK 56 100 - 57 - 3.5/3320=11, 7125/1.8=10...(14) H GLN 49 - HB3 ASP 46 OK 23 68 - 34 - 4.9/9375=9, 3.9/9373=9...(5) H LEU 83 - HB3 ASN 85 OK 19 65 - 28 - 3.6/10381=20, 7477/4.0=4...(5) H GLN 49 - HB3 ASN 85 OK 14 99 - 14 - 4.9/9375=3, 3.9/9373=2...(6) H GLU 75 - HB3 ASN 85 OK 13 82 - 16 - ~2359=4, ~2485=3...(6) H GLN 86 - HB3 ASP 46 OK 11 71 - 16 - 7494=4, 3.6/3307=4...(4) H ALA 95 - HB3 ASN 85 lone 9 88 - 10 - 7198/3.5=2, 4.6/3323=2...(4) H ARG 44 - HB3 ASN 85 lone 6 70 - 9 - 6538/4.0=4, 3310/3.0=1 HD22 ASN 87 - HB3 ASN 85 lone 5 99 - 5 - 7477/4.0=2, 3310/3.0=1 H ASN 68 - HB3 ASP 46 lone 4 42 - 10 - 6893/3.9=3, 6891/4.6=2 H ARG 44 - HB3 ASP 46 lone 4 42 - 9 - 4.7/9268=4, 6886/3.9=2 HD21 ASN 78 - HB3 ASP 46 lone 4 71 - 5 - H GLU 75 - HB3 ASP 46 lone 4 51 - 7 - 7064/1.8=2, ~2355=1 H ASN 68 - HB3 ASN 85 lone 3 70 - 5 - HD22 ASN 87 - HB3 ASP 46 lone 1 68 - 2 - H ALA 95 - HB3 ASP 46 lone 1 56 - 2 - H LEU 83 - HB3 ASP 46 lone 1 39 - 3 - 3.6/10381=1 Peak 3325 from cnoeabs.peaks (7.56, 4.31, 55.01 ppm; 3.30 A): 1 out of 9 assignments used, quality = 1.00: * H GLN 86 + HA GLN 86 OK 100 100 - 100 - 3.0=100 HD22 ASN 87 - HA GLN 86 OK 28 99 - 29 - 7543/3.6=9, 7544=5...(10) H GLN 49 - HA GLN 86 OK 18 99 - 18 - 7522/3.6=3, 9367/3.0=3...(9) HD21 ASN 78 - HA GLN 86 OK 17 100 - 17 - 3343/3.0=2, 3361/4.1=2...(9) H LEU 83 - HA GLN 86 poor 8 65 - 13 - ~10021=2, 3343/3.0=2...(6) H GLU 75 - HA GLN 86 lone 7 82 - 9 - 4.0/3335=1, 4.0/3335=1 H ALA 95 - HA GLN 86 lone 3 88 - 3 - H ASN 68 - HA GLN 86 lone 2 70 - 3 - H ARG 44 - HA GLN 86 lone 2 70 - 2 - Peak 3326 from cnoeabs.peaks (4.31, 4.31, 55.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 86 + HA GLN 86 OK 100 100 - 100 Peak 3327 from cnoeabs.peaks (2.27, 4.31, 55.01 ppm; 2.84 A): 2 out of 16 assignments used, quality = 0.98: * HB2 GLN 86 + HA GLN 86 OK 94 100 - 94 - 3.0=89, 3.0/3330=13...(18) HG2 GLN 86 + HA GLN 86 OK 61 92 - 66 - 4.1=33, 1.8/3330=18...(15) HB3 GLN 49 - HA GLN 86 OK 20 96 - 21 - 9358/3.0=3, 1368/4.1=1...(9) HB2 GLU 75 - HA GLN 86 OK 14 100 - 14 - 3335=2, 1.8/3335=2, 7498/3.0=1 HB3 GLU 75 - HA GLN 86 OK 14 100 - 14 - 3335=2, 1.8/3335=2, 7498/3.0=1 HG2 GLN 49 - HA GLN 86 OK 14 71 - 19 - 1375/3.0=2, 9360/3.0=2...(5) HG2 GLN 89 - HA GLN 86 OK 10 93 - 11 - 3353=2, 3.0/3328=1 HG3 GLN 89 - HA GLN 86 poor 9 79 - 11 - 1.8/3353=2, 3.0/3328=1 HG2 GLN 96 - HA GLN 86 lone 8 100 - 8 - 3353=2 HB3 GLN 72 - HA GLN 86 lone 5 98 - 5 - HB2 GLN 19 - HA GLN 86 lone 4 100 - 4 - HG2 GLN 72 - HA GLN 86 lone 3 79 - 4 - HG3 GLU 94 - HA GLN 86 lone 3 98 - 3 - HG3 GLU 54 - HA GLN 86 lone 2 100 - 2 - HG2 GLU 101 - HA GLN 86 lone 1 95 - 1 - HG3 GLU 101 - HA GLN 86 lone 1 94 - 1 - Peak 3328 from cnoeabs.peaks (1.83, 4.31, 55.01 ppm; 3.32 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLN 86 + HA GLN 86 OK 100 100 - 100 - 3.0=100 HB3 GLU 110 - HA GLN 86 OK 20 100 - 20 - 3344=5, 7499/3.0=2...(6) HB2 GLN 89 - HA GLN 86 OK 13 82 - 16 - 7499/3.0=2, 3.0/3353=1...(5) HB VAL 76 - HA GLN 86 OK 11 97 - 12 - 7499/3.0=2, 9963/3.0=2 HB ILE 67 - HA GLN 86 lone 9 92 - 10 - 7499/3.0=2 HB3 LEU 12 - HA GLN 86 lone 7 75 - 10 - ~10670=1 HB3 GLU 56 - HA GLN 86 lone 5 100 - 4 - HB2 LEU 17 - HA GLN 86 lone 3 82 - 4 - HB VAL 29 - HA GLN 86 lone 3 94 - 3 - HB VAL 103 - HA GLN 86 lone 1 61 - 1 - Peak 3329 from cnoeabs.peaks (2.29, 4.31, 55.01 ppm; 2.77 A): 2 out of 16 assignments used, quality = 0.94: HB2 GLN 86 + HA GLN 86 OK 83 92 - 90 - 3.0=82, 3.0/3330=12...(18) * HG2 GLN 86 + HA GLN 86 OK 64 100 - 64 - 4.1=31, 1.8/3330=17...(15) HG2 GLN 49 - HA GLN 86 OK 19 98 - 20 - 1375/3.0=2, 9360/3.0=2...(5) HB3 GLU 75 - HA GLN 86 OK 13 97 - 13 - 3335=2, 1.8/3335=2, 7500/3.0=1 HB2 GLU 75 - HA GLN 86 OK 13 96 - 13 - 3335=2, 1.8/3335=2, 7500/3.0=1 HB3 GLN 49 - HA GLN 86 OK 12 68 - 17 - 9358/3.0=2, ~9356=1...(5) HG2 GLN 96 - HA GLN 86 lone 7 92 - 8 - 3353=2 HG2 GLN 89 - HA GLN 86 poor 6 59 - 10 - 3353=2, 3.0/3328=1 HB3 GLN 72 - HA GLN 86 lone 5 100 - 4 - HG2 GLN 72 - HA GLN 86 lone 4 99 - 4 - HB2 GLN 19 - HA GLN 86 lone 3 88 - 4 - HG3 GLU 94 - HA GLN 86 lone 2 73 - 2 - HG3 GLU 54 - HA GLN 86 lone 1 87 - 1 - HG3 GLU 101 - HA GLN 86 lone 1 100 - 1 - HG2 GLU 101 - HA GLN 86 lone 1 100 - 1 - HB2 ASP 26 - HA GLN 86 lone 0 65 - 0 - Peak 3330 from cnoeabs.peaks (2.50, 4.31, 55.01 ppm; 3.24 A): 2 out of 5 assignments used, quality = 0.86: * HG3 GLN 86 + HA GLN 86 OK 81 100 - 81 - 4.1=49, 1.8/3353=17...(15) HG3 GLN 81 + HA GLN 86 OK 26 99 - 27 - 3362=8, 7501/3.0=6...(8) HE3 LYS 13 - HA GLN 86 lone 6 91 - 7 - 3348/3.0=1, 7501/3.0=1 HB3 TYR 39 - HA GLN 86 lone 6 100 - 6 - 7501/3.0=1, 3348/3.0=1 HB2 ASP 53 - HA GLN 86 lone 5 85 - 6 - Peak 3333 from cnoeabs.peaks (8.09, 4.31, 55.01 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 87 + HA GLN 86 OK 100 100 - 100 - 3.6=100 H LYS 52 - HA GLN 86 OK 17 100 - 17 - 7504/3.0=5, 3351/3.0=3...(5) H THR 8 - HA GLN 86 OK 12 88 - 13 - 7504/3.0=2, 4.6/3158=2...(7) H LEU 109 - HA GLN 86 lone 2 68 - 3 - Peak 3334 from cnoeabs.peaks (7.56, 2.27, 29.86 ppm; 3.38 A): 3 out of 36 assignments used, quality = 0.97: * H GLN 86 + HB2 GLN 86 OK 88 100 - 88 - 4.0=61, 7499/1.8=22...(13) H GLU 75 + HB2 GLU 75 OK 53 64 - 84 - 4.0=62, 7064/3.0=12...(17) H GLU 75 + HB3 GLU 75 OK 53 63 - 84 - 4.0=62, 7064/3.0=12...(17) HD21 ASN 78 - HB2 GLU 75 OK 35 85 - 42 - 9986/3.0=10, ~10496=6...(14) HD21 ASN 78 - HB3 GLU 75 OK 35 84 - 42 - 9986/3.0=10, ~10496=6...(14) H GLN 49 - HB2 GLN 86 OK 29 99 - 29 - 9367=4, 3343/1.8=3...(14) HD22 ASN 87 - HB2 GLN 86 OK 25 99 - 26 - 7543/4.6=7, 7544/3.0=5...(9) HD21 ASN 78 - HB2 GLN 86 OK 24 100 - 24 - 3343/1.8=3, 3325/3.0=3...(11) H GLN 86 - HB2 GLU 75 OK 16 85 - 18 - 7498=3, 7500/1.8=2...(5) H GLN 86 - HB3 GLU 75 OK 16 85 - 18 - 7498=3, 7500/1.8=2...(5) H GLN 49 - HB2 GLU 75 OK 14 82 - 18 - 9367=2, 9367/1.8=2...(7) H GLN 49 - HB3 GLU 75 OK 14 82 - 17 - 9367=2, 9367/1.8=2...(6) H LEU 83 - HB2 GLN 86 OK 14 65 - 22 - 3.0/10532=3, 3343/1.8=2...(12) H GLN 49 - HB2 GLN 19 OK 13 99 - 13 - 9367=2, 9366/3.0=2...(5) H LEU 83 - HB2 GLU 75 poor 10 49 - 20 - 7064/3.0=4, 7060/3.0=3...(8) H LEU 83 - HB3 GLU 75 poor 10 49 - 20 - 7064/3.0=4, 7060/3.0=3...(8) H GLU 75 - HB2 GLN 86 poor 10 82 - 12 - 3343/1.8=1, 3325/3.0=1 H ALA 95 - HB2 GLU 75 poor 7 69 - 11 - 7198/4.6=2, 3.6/2593=1...(5) H ALA 95 - HB3 GLU 75 poor 7 69 - 11 - 7198/4.6=2, 2383/3.0=1...(5) H GLN 86 - HB2 GLN 19 lone 5 100 - 5 - H ALA 95 - HB2 GLN 86 lone 5 88 - 6 - H GLU 75 - HB2 GLN 19 lone 3 82 - 4 - H ASN 68 - HB2 GLN 86 lone 3 70 - 4 - 6895/1.8=1 H ALA 95 - HB2 GLN 19 lone 3 88 - 3 - HD22 ASN 87 - HB2 GLU 75 lone 3 81 - 3 - HD22 ASN 87 - HB3 GLU 75 lone 3 81 - 3 - HD22 ASN 87 - HB2 GLN 19 lone 2 98 - 2 - H ASN 68 - HB2 GLN 19 lone 2 69 - 3 - H LEU 83 - HB2 GLN 19 lone 2 65 - 3 - HD21 ASN 78 - HB2 GLN 19 lone 2 100 - 2 - H ARG 44 - HB2 GLN 86 lone 1 70 - 2 - H ARG 44 - HB2 GLN 19 lone 1 69 - 1 - H ASN 68 - HB2 GLU 75 lone 1 52 - 1 - H ASN 68 - HB3 GLU 75 lone 1 52 - 1 - H ARG 44 - HB2 GLU 75 lone 0 52 - 1 - H ARG 44 - HB3 GLU 75 lone 0 52 - 1 - Peak 3335 from cnoeabs.peaks (4.31, 2.27, 29.86 ppm; 3.41 A): 2 out of 20 assignments used, quality = 1.00: * HA GLN 86 + HB2 GLN 86 OK 100 100 - 100 - 3.0=100 HA ASN 87 + HB2 GLN 86 OK 46 82 - 56 - 3370/4.6=11, 3344/1.8=8...(17) HA GLN 86 - HB2 GLU 75 OK 18 85 - 21 - 3327=3, 3329/1.8=2...(6) HA GLN 86 - HB3 GLU 75 OK 17 85 - 21 - 3327=3, 3329/1.8=2...(6) HA LYS 31 - HB2 GLN 86 lone 9 100 - 9 - 3344/1.8=2, 3362/3.0=1 HA GLN 86 - HB2 GLN 19 lone 6 100 - 6 - HA ASN 87 - HB2 GLU 75 lone 4 64 - 7 - 2.9/3342=1 HA ASN 87 - HB3 GLU 75 lone 4 63 - 7 - 2.9/3342=1 HA ASN 87 - HB2 GLN 19 lone 4 82 - 4 - HA THR 5 - HB2 GLN 86 lone 2 81 - 2 - HA LYS 31 - HB2 GLN 19 lone 2 100 - 2 - HA THR 5 - HB2 GLU 75 lone 2 62 - 3 - HA THR 5 - HB3 GLU 75 lone 2 62 - 3 - HA ALA 3 - HB2 GLN 86 lone 1 73 - 1 - HA LYS 31 - HB2 GLU 75 lone 1 85 - 1 - HA LYS 31 - HB3 GLU 75 lone 1 84 - 1 - HA THR 5 - HB2 GLN 19 lone 1 80 - 1 - HA ALA 3 - HB2 GLN 19 lone 0 73 - 0 - HA ALA 3 - HB2 GLU 75 lone 0 56 - 0 - HA ALA 3 - HB3 GLU 75 lone 0 55 - 0 - Peak 3336 from cnoeabs.peaks (2.27, 2.27, 29.86 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLN 86 + HB2 GLN 86 OK 100 100 - 100 HB2 GLN 19 + HB2 GLN 19 OK 100 100 - 100 HB2 GLU 75 + HB2 GLU 75 OK 84 84 - 100 HB3 GLU 75 + HB3 GLU 75 OK 84 84 - 100 Peak 3337 from cnoeabs.peaks (1.83, 2.27, 29.86 ppm; 2.98 A): 1 out of 40 assignments used, quality = 1.00: * HB3 GLN 86 + HB2 GLN 86 OK 100 100 - 100 - 1.8=100 HB VAL 76 - HB2 GLU 75 OK 31 79 - 39 - 2400/4.6=7, 9963/1.8=4...(17) HB VAL 76 - HB3 GLU 75 OK 30 79 - 39 - 2400/4.6=7, 9963/1.8=4...(17) HB3 GLU 110 - HB2 GLN 86 OK 21 100 - 21 - 3345=2, 3328/3.0=2...(9) HB2 GLN 89 - HB2 GLN 86 OK 16 82 - 20 - 3503=2, 3328/3.0=2...(6) HB3 GLN 86 - HB2 GLU 75 OK 15 85 - 17 - 3345=2, 3.0/3335=2...(4) HB3 GLN 86 - HB3 GLU 75 OK 15 85 - 17 - 3345=2, 3.0/3335=2...(4) HB2 GLN 89 - HB2 GLN 19 OK 14 82 - 18 - 3503=2, 3502/1.8=2...(7) HB VAL 76 - HB2 GLN 86 OK 14 97 - 14 - 9963=2, 3328/3.0=1...(4) HB3 LEU 12 - HB2 GLN 86 OK 10 75 - 14 - ~10670=1, 3.1/8076=1 HB3 LEU 12 - HB2 GLU 75 poor 7 57 - 13 - 3.1/8076=2, ~8476=1...(4) HB3 LEU 12 - HB3 GLU 75 poor 7 57 - 13 - 3.1/8076=2, ~8476=1...(4) HB3 GLN 86 - HB2 GLN 19 lone 7 100 - 7 - HB ILE 67 - HB2 GLN 86 lone 7 92 - 8 - 3328/3.0=1, 7499/4.0=1 HB3 GLU 56 - HB2 GLN 86 lone 5 100 - 5 - HB3 GLU 56 - HB2 GLU 75 lone 5 85 - 6 - 1723/3.0=1 HB3 GLU 56 - HB3 GLU 75 lone 5 85 - 6 - 1723/3.0=1 HB2 LEU 17 - HB2 GLN 86 lone 4 82 - 5 - HB2 LEU 17 - HB2 GLN 19 lone 4 82 - 5 - 8115/4.6=1 HB2 GLN 89 - HB2 GLU 75 lone 4 64 - 6 - HB2 GLN 89 - HB3 GLU 75 lone 4 63 - 6 - HB2 LEU 17 - HB2 GLU 75 lone 4 64 - 6 - HB2 LEU 17 - HB3 GLU 75 lone 4 63 - 6 - HB VAL 29 - HB2 GLN 86 lone 3 94 - 3 - HB VAL 76 - HB2 GLN 19 lone 2 97 - 2 - HB3 LEU 12 - HB2 GLN 19 lone 2 75 - 3 - HB3 GLU 110 - HB2 GLU 75 lone 2 85 - 2 - HB3 GLU 110 - HB3 GLU 75 lone 2 84 - 2 - HB3 GLU 56 - HB2 GLN 19 lone 2 100 - 2 - HB ILE 67 - HB2 GLN 19 lone 1 91 - 1 - HB3 GLU 110 - HB2 GLN 19 lone 1 100 - 1 - HB VAL 103 - HB2 GLN 86 lone 1 61 - 1 - HB ILE 67 - HB2 GLU 75 lone 1 73 - 1 - HB ILE 67 - HB3 GLU 75 lone 1 73 - 1 - HB VAL 29 - HB2 GLN 19 lone 1 93 - 1 - HB VAL 103 - HB2 GLU 75 lone 1 46 - 1 - HB VAL 103 - HB3 GLU 75 lone 1 46 - 1 - HB VAL 29 - HB2 GLU 75 lone 0 75 - 1 - HB VAL 29 - HB3 GLU 75 lone 0 75 - 1 - HB VAL 103 - HB2 GLN 19 lone 0 61 - 1 - Peak 3338 from cnoeabs.peaks (2.29, 2.27, 29.86 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 GLN 86 + HB2 GLN 86 OK 92 92 - 100 HB2 GLN 19 + HB2 GLN 19 OK 88 88 - 100 HB3 GLU 75 + HB3 GLU 75 OK 79 79 - 100 HB2 GLU 75 + HB2 GLU 75 OK 78 78 - 100 Reference assignment not found: HG2 GLN 86 - HB2 GLN 86 Peak 3339 from cnoeabs.peaks (2.50, 2.27, 29.86 ppm; 3.51 A): 1 out of 20 assignments used, quality = 1.00: * HG3 GLN 86 + HB2 GLN 86 OK 100 100 - 100 - 3.0=100 HG3 GLN 81 - HB2 GLN 86 OK 39 99 - 40 - 3348/1.8=6, 3330/3.0=6...(14) HG3 GLN 86 - HB2 GLU 75 OK 16 85 - 18 - 4.1/3335=2, 3363=1...(5) HG3 GLN 86 - HB3 GLU 75 OK 16 85 - 18 - 4.1/3335=2, 3363=1...(5) HG3 GLN 81 - HB2 GLU 75 OK 13 83 - 15 - ~10601=1, 3363=1...(5) HG3 GLN 81 - HB3 GLU 75 OK 13 83 - 15 - ~10601=1, 3363=1...(5) HE3 LYS 13 - HB2 GLN 86 OK 12 91 - 13 - 3348/1.8=2, 3330/3.0=2 HB3 TYR 39 - HB2 GLN 86 OK 11 100 - 11 - 3348/1.8=2, 3330/3.0=1...(5) HB2 ASP 53 - HB2 GLN 86 lone 8 85 - 9 - 3348/1.8=1, 3330/3.0=1 HG3 GLN 86 - HB2 GLN 19 lone 8 100 - 8 - HB2 ASP 53 - HB2 GLU 75 lone 5 66 - 7 - 4.5/6688=1, 1606/3.0=1 HB2 ASP 53 - HB3 GLU 75 lone 5 66 - 7 - 4.5/6688=1, 1606/3.0=1 HB3 TYR 39 - HB2 GLN 19 lone 4 100 - 3 - HG3 GLN 81 - HB2 GLN 19 lone 3 99 - 3 - HE3 LYS 13 - HB2 GLU 75 lone 3 72 - 4 - HE3 LYS 13 - HB3 GLU 75 lone 3 71 - 4 - HB2 ASP 53 - HB2 GLN 19 lone 2 85 - 2 - HB3 TYR 39 - HB2 GLU 75 lone 1 85 - 1 - HB3 TYR 39 - HB3 GLU 75 lone 1 84 - 1 - HE3 LYS 13 - HB2 GLN 19 lone 1 90 - 1 - Peak 3340 from cnoeabs.peaks (6.76, 2.27, 29.86 ppm; 5.35 A): 4 out of 16 assignments used, quality = 1.00: * HE21 GLN 86 + HB2 GLN 86 OK 100 100 - 100 - 4.6=100 HD22 ASN 78 + HB2 GLU 75 OK 61 77 - 80 - ~9986=19, 10496/3.0=18...(18) HD22 ASN 78 + HB3 GLU 75 OK 61 77 - 80 - ~9986=19, 10496/3.0=18...(18) HE21 GLN 49 + HB2 GLN 86 OK 52 98 - 54 - 10951/1.8=7, 3367/3.0=6...(22) HD22 ASN 78 - HB2 GLN 86 OK 43 96 - 45 - 10951/1.8=7, 3367/3.0=6...(15) HE21 GLN 49 - HB2 GLN 19 OK 41 97 - 42 - ~3142=8, 1.7/6576=4...(18) HE21 GLN 49 - HB2 GLU 75 OK 37 80 - 47 - 10496/3.0=6, 6569/1.8=4...(17) HE21 GLN 49 - HB3 GLU 75 OK 37 80 - 47 - 10496/3.0=6, 6569/1.8=4...(17) HE21 GLN 89 - HB2 GLN 86 OK 32 87 - 37 - 10951/1.8=4, 3367/3.0=4...(17) HE21 GLN 86 - HB2 GLU 75 OK 21 85 - 25 - 10496/3.0=4, 3.5/3339=3...(11) HE21 GLN 86 - HB3 GLU 75 OK 21 85 - 25 - 10496/3.0=4, 3.5/3339=3...(11) HE21 GLN 89 - HB2 GLN 19 OK 20 86 - 24 - 7586/3.0=3, 4.5/3503=2...(13) HE21 GLN 86 - HB2 GLN 19 OK 12 100 - 12 - 3.5/3339=1 HE21 GLN 89 - HB2 GLU 75 poor 10 68 - 14 - 10496/3.0=2, 9944/4.0=2 HE21 GLN 89 - HB3 GLU 75 poor 9 68 - 14 - 10496/3.0=2, 9944/4.0=2 HD22 ASN 78 - HB2 GLN 19 lone 3 95 - 4 - Peak 3342 from cnoeabs.peaks (8.09, 2.27, 29.86 ppm; 4.39 A): 1 out of 16 assignments used, quality = 0.96: * H ASN 87 + HB2 GLN 86 OK 96 100 - 96 - 4.6=85, 7504/4.0=26...(13) H LYS 52 - HB2 GLN 86 OK 26 100 - 26 - 3351/1.8=5, 7504/4.0=5...(5) H THR 8 - HB2 GLN 86 OK 15 88 - 17 - 3333/3.0=4, 3351/1.8=3...(6) H ASN 87 - HB2 GLU 75 OK 15 85 - 17 - 3.6/3335=3, 7524=3...(7) H ASN 87 - HB3 GLU 75 OK 15 85 - 17 - 3.6/3335=3, 7524=3...(7) H ASN 87 - HB2 GLN 19 lone 10 100 - 9 - 7524=1, 4.6/10069=1, 3.6/3335=1 H LEU 109 - HB2 GLN 86 lone 4 68 - 6 - 3351/1.8=1 H LYS 52 - HB2 GLU 75 lone 4 85 - 5 - H LYS 52 - HB3 GLU 75 lone 4 85 - 5 - H LYS 52 - HB2 GLN 19 lone 4 100 - 4 - H THR 8 - HB2 GLU 75 lone 2 69 - 3 - H THR 8 - HB3 GLU 75 lone 2 69 - 3 - H THR 8 - HB2 GLN 19 lone 2 88 - 2 - H LEU 109 - HB2 GLU 75 lone 1 51 - 2 - H LEU 109 - HB3 GLU 75 lone 1 50 - 2 - H LEU 109 - HB2 GLN 19 lone 1 67 - 1 - Peak 3343 from cnoeabs.peaks (7.56, 1.83, 29.86 ppm; 3.71 A): 1 out of 18 assignments used, quality = 0.94: * H GLN 86 + HB3 GLN 86 OK 94 100 - 94 - 4.0=81, 7501/3.0=20...(13) HD22 ASN 87 - HB3 GLN 86 OK 28 99 - 28 - 7543/4.6=9, 7544/3.0=6...(8) HD21 ASN 78 - HB3 GLN 86 OK 27 100 - 27 - 1.7/10951=4, 3325/3.0=3...(12) H GLN 49 - HB3 GLN 86 OK 27 99 - 27 - 9367/1.8=4, 3325/3.0=3...(13) H LEU 83 - HB3 GLN 86 OK 19 65 - 29 - 4.7/10039=5, 3.0/10025=3...(13) H GLN 86 - HB3 GLU 110 OK 17 99 - 17 - 7499=4, 3.0/3328=4...(5) H GLU 75 - HB3 GLN 86 OK 12 82 - 14 - 4.6/7079=1, 3325/3.0=1...(5) H ASN 68 - HB3 GLU 110 lone 6 68 - 9 - 3.6/2090=2, 6895=2...(4) H ASN 68 - HB3 GLN 86 lone 5 70 - 7 - 6895=1 H GLN 49 - HB3 GLU 110 lone 4 98 - 4 - H ALA 95 - HB3 GLN 86 lone 4 88 - 4 - H LEU 83 - HB3 GLU 110 lone 4 64 - 6 - 4.7/10039=1 HD22 ASN 87 - HB3 GLU 110 lone 3 97 - 3 - 5.7/7525=1 H GLU 75 - HB3 GLU 110 lone 3 80 - 4 - H ARG 44 - HB3 GLU 110 lone 3 68 - 4 - H ARG 44 - HB3 GLN 86 lone 2 70 - 3 - HD21 ASN 78 - HB3 GLU 110 lone 2 99 - 2 - H ALA 95 - HB3 GLU 110 lone 2 86 - 2 - Peak 3344 from cnoeabs.peaks (4.31, 1.83, 29.86 ppm; 3.58 A): 2 out of 10 assignments used, quality = 1.00: * HA GLN 86 + HB3 GLN 86 OK 100 100 - 100 - 3.0=100 HA ASN 87 + HB3 GLN 86 OK 50 82 - 60 - 3370/4.6=12, 3335/1.8=8...(18) HA GLN 86 - HB3 GLU 110 OK 24 99 - 24 - 3328=6, 3.0/7499=3...(8) HA LYS 31 - HB3 GLN 86 OK 12 100 - 12 - 3335/1.8=2, 3362/3.0=1...(5) HA ASN 87 - HB3 GLU 110 lone 5 80 - 6 - 2.9/7525=2, 3.6/10068=2 HA LYS 31 - HB3 GLU 110 lone 2 99 - 2 - HA THR 5 - HB3 GLN 86 lone 2 81 - 3 - HA ALA 3 - HB3 GLN 86 lone 1 73 - 2 - HA THR 5 - HB3 GLU 110 lone 1 79 - 1 - HA ALA 3 - HB3 GLU 110 lone 0 72 - 1 - Peak 3345 from cnoeabs.peaks (2.27, 1.83, 29.86 ppm; 2.86 A): 2 out of 32 assignments used, quality = 1.00: * HB2 GLN 86 + HB3 GLN 86 OK 100 100 - 100 - 1.8=100 HG2 GLN 86 + HB3 GLN 86 OK 87 92 - 95 - 3.0=91, 3353/3.0=9...(12) HB3 GLN 49 - HB3 GLN 86 OK 23 96 - 24 - 1368/3.0=2, 1.8/3062=2...(12) HB2 GLN 86 - HB3 GLU 110 OK 20 99 - 20 - 3337=3, 3.0/3328=2...(7) HG2 GLN 49 - HB3 GLN 86 OK 17 71 - 25 - 1375/1.8=3, 3329/3.0=2...(12) HB2 GLU 75 - HB3 GLN 86 OK 16 100 - 16 - 3337=2, 3335/3.0=1...(4) HB3 GLU 75 - HB3 GLN 86 OK 16 100 - 16 - 3337=2, 3335/3.0=1...(4) HG2 GLN 89 - HB3 GLN 86 OK 16 93 - 17 - 3355=1, 3.0/3510=1, 3353/3.0=1 HG2 GLN 86 - HB3 GLU 110 OK 15 90 - 16 - 1.8/3348=2, 3355=2...(4) HG2 GLN 96 - HB3 GLN 86 OK 13 100 - 14 - 3355=1, 3357/3.0=1 HG3 GLN 89 - HB3 GLN 86 OK 13 79 - 17 - 3.0/3510=1, 1.8/3355=1 HB3 GLN 72 - HB3 GLN 86 lone 7 98 - 7 - HB2 GLN 19 - HB3 GLN 86 lone 7 100 - 7 - HG2 GLN 96 - HB3 GLU 110 lone 6 99 - 6 - HG2 GLN 72 - HB3 GLN 86 lone 5 79 - 6 - HG2 GLN 89 - HB3 GLU 110 lone 4 91 - 5 - HG3 GLU 94 - HB3 GLN 86 lone 4 98 - 4 - HG3 GLN 89 - HB3 GLU 110 lone 3 77 - 4 - HB3 GLN 49 - HB3 GLU 110 lone 3 95 - 3 - HG3 GLU 54 - HB3 GLN 86 lone 3 100 - 3 - HB2 GLU 75 - HB3 GLU 110 lone 2 99 - 2 - HB3 GLU 75 - HB3 GLU 110 lone 2 99 - 2 - HG2 GLN 49 - HB3 GLU 110 lone 2 70 - 3 - HG3 GLU 94 - HB3 GLU 110 lone 2 97 - 2 - HB3 GLN 72 - HB3 GLU 110 lone 2 96 - 2 - HG3 GLU 54 - HB3 GLU 110 lone 2 99 - 2 - HG2 GLU 101 - HB3 GLN 86 lone 2 95 - 2 - HG3 GLU 101 - HB3 GLN 86 lone 2 94 - 2 - HG2 GLN 72 - HB3 GLU 110 lone 1 77 - 1 - HB2 GLN 19 - HB3 GLU 110 lone 1 99 - 1 - HG2 GLU 101 - HB3 GLU 110 lone 1 93 - 1 - HG3 GLU 101 - HB3 GLU 110 lone 1 92 - 1 - Peak 3346 from cnoeabs.peaks (1.83, 1.83, 29.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 86 + HB3 GLN 86 OK 100 100 - 100 HB3 GLU 110 + HB3 GLU 110 OK 99 99 - 100 Peak 3347 from cnoeabs.peaks (2.29, 1.83, 29.86 ppm; 2.84 A): 2 out of 32 assignments used, quality = 0.99: * HG2 GLN 86 + HB3 GLN 86 OK 94 100 - 94 - 3.0=89, 3353/3.0=9...(12) HB2 GLN 86 + HB3 GLN 86 OK 92 92 - 100 - 1.8=100 HG2 GLN 49 - HB3 GLN 86 OK 26 98 - 27 - 1375/1.8=4, 9360/4.0=2...(11) HB2 GLN 86 - HB3 GLU 110 OK 17 90 - 19 - 3337=2, 3.0/3328=2...(7) HG2 GLN 86 - HB3 GLU 110 OK 16 99 - 16 - 1.8/3348=2, 3355=2...(4) HB3 GLU 75 - HB3 GLN 86 OK 15 97 - 15 - 3337=2, 3335/3.0=1, 1.8/3337=1 HB2 GLU 75 - HB3 GLN 86 OK 15 96 - 15 - 3337=2, 3335/3.0=1, 1.8/3337=1 HB3 GLN 49 - HB3 GLN 86 OK 14 68 - 21 - 1.8/3062=2, ~1359=2...(11) HG2 GLN 96 - HB3 GLN 86 OK 12 92 - 13 - 3355=1, 3357/3.0=1, 3353/3.0=1 HG2 GLN 89 - HB3 GLN 86 poor 10 59 - 16 - 3355=1, 3.0/3510=1, 3353/3.0=1 HB3 GLN 72 - HB3 GLN 86 lone 7 100 - 7 - HG2 GLN 72 - HB3 GLN 86 lone 6 99 - 6 - HB2 GLN 19 - HB3 GLN 86 lone 5 88 - 6 - HG2 GLN 96 - HB3 GLU 110 lone 5 90 - 6 - HG2 GLN 49 - HB3 GLU 110 lone 3 96 - 3 - HG2 GLN 89 - HB3 GLU 110 lone 3 58 - 4 - HG3 GLU 94 - HB3 GLN 86 lone 3 73 - 3 - HG3 GLU 54 - HB3 GLN 86 lone 2 87 - 3 - HB3 GLU 75 - HB3 GLU 110 lone 2 96 - 2 - HB2 GLU 75 - HB3 GLU 110 lone 2 95 - 2 - HB3 GLN 72 - HB3 GLU 110 lone 2 99 - 2 - HB3 GLN 49 - HB3 GLU 110 lone 2 66 - 3 - HG2 GLU 101 - HB3 GLN 86 lone 2 100 - 2 - HG3 GLU 101 - HB3 GLN 86 lone 2 100 - 2 - HG2 GLN 72 - HB3 GLU 110 lone 2 98 - 2 - HG3 GLU 54 - HB3 GLU 110 lone 1 85 - 1 - HG3 GLU 94 - HB3 GLU 110 lone 1 72 - 2 - HB2 GLN 19 - HB3 GLU 110 lone 1 86 - 1 - HG2 GLU 101 - HB3 GLU 110 lone 1 99 - 1 - HG3 GLU 101 - HB3 GLU 110 lone 1 99 - 1 - HB2 ASP 26 - HB3 GLU 110 lone 1 64 - 1 - HB2 ASP 26 - HB3 GLN 86 lone 0 65 - 0 - Peak 3348 from cnoeabs.peaks (2.50, 1.83, 29.86 ppm; 3.65 A): 1 out of 10 assignments used, quality = 1.00: * HG3 GLN 86 + HB3 GLN 86 OK 100 100 - 100 - 3.0=100 HG3 GLN 81 - HB3 GLN 86 OK 44 99 - 45 - 3364=8, 3330/3.0=7...(13) HG3 GLN 86 - HB3 GLU 110 OK 26 99 - 26 - 3364=5, 4.1/3328=3...(11) HB2 ASP 53 - HB3 GLU 110 OK 22 84 - 27 - 3.0/3058=5, ~3051=3...(12) HE3 LYS 13 - HB3 GLN 86 OK 14 91 - 15 - 3339/1.8=2, 3330/3.0=2...(4) HB3 TYR 39 - HB3 GLN 86 OK 12 100 - 11 - 3339/1.8=2, 3330/3.0=2...(5) HB2 ASP 53 - HB3 GLN 86 poor 9 85 - 10 - 3330/3.0=1, 3339/1.8=1 HG3 GLN 81 - HB3 GLU 110 lone 3 98 - 3 - HE3 LYS 13 - HB3 GLU 110 lone 2 89 - 2 - HB3 TYR 39 - HB3 GLU 110 lone 1 99 - 1 - Peak 3351 from cnoeabs.peaks (8.09, 1.83, 29.86 ppm; 4.64 A): 1 out of 8 assignments used, quality = 1.00: * H ASN 87 + HB3 GLN 86 OK 100 100 - 100 - 4.6=100 H LYS 52 - HB3 GLN 86 OK 28 100 - 28 - 7504/4.0=5, 3342/1.8=5...(6) H ASN 87 - HB3 GLU 110 OK 23 99 - 23 - 7525=6, 3.6/3328=5...(8) H THR 8 - HB3 GLN 86 OK 16 88 - 18 - 3333/3.0=4, 3342/1.8=3...(6) H LEU 109 - HB3 GLU 110 OK 11 66 - 17 - 4.7/3057=13, 3049/3.0=1 H LYS 52 - HB3 GLU 110 lone 10 99 - 10 - 4.7/3057=3, 6653/3.6=2 H LEU 109 - HB3 GLN 86 lone 5 68 - 8 - 4.7/3057=2 H THR 8 - HB3 GLU 110 lone 3 86 - 3 - Peak 3352 from cnoeabs.peaks (7.56, 2.29, 34.08 ppm; 3.69 A): 3 out of 36 assignments used, quality = 0.94: * H GLN 86 + HG2 GLN 86 OK 87 100 - 87 - 5.0=41, 7501/1.8=25...(14) H GLN 49 + HG2 GLN 86 OK 34 99 - 34 - 9352/3.5=4, 9367/3.0=3...(13) HD21 ASN 78 + HG2 GLN 86 OK 28 100 - 28 - 3361/1.8=4, 7506/3.5=4...(12) HD22 ASN 87 - HG2 GLN 86 OK 26 99 - 27 - 7543/4.9=9, 4.4/3353=5...(8) H LEU 83 - HG2 GLN 86 OK 17 65 - 26 - 3.0/10532=4, 7506/3.5=4...(13) H GLN 86 - HG2 GLN 96 OK 11 87 - 13 - 10021/4.2=3, 3.0/3353=2...(4) H ALA 95 - HG2 GLN 96 OK 11 71 - 16 - 7198/4.8=10, 7190/3.5=2...(4) H GLU 75 - HG2 GLN 86 OK 11 82 - 13 - 3361/1.8=2, 7506/3.5=1 H GLU 75 - HG2 GLN 72 OK 11 55 - 20 - 7053/4.1=7, 4.6/9910=2...(5) H GLU 75 - HG2 GLN 96 poor 9 66 - 13 - 7203/4.8=2, ~10498=2...(5) H LEU 83 - HG2 GLN 96 poor 7 51 - 15 - 3.0/10532=2, 7203/4.8=2...(4) H GLN 86 - HG2 GLN 89 poor 7 59 - 12 - 7499/3.0=2, 3.0/3353=2...(4) H GLN 86 - HG2 GLN 72 lone 6 75 - 8 - 7500=1 H GLN 49 - HG2 GLN 72 lone 5 72 - 7 - H ALA 95 - HG2 GLN 86 lone 5 88 - 6 - H GLN 49 - HG2 GLN 89 lone 5 56 - 8 - 9367/1.8=1, 9367=1 H ALA 95 - HG2 GLN 72 lone 4 60 - 8 - 3.6/9872=1, 2280/4.1=1 H LEU 83 - HG2 GLN 72 poor 4 42 - 11 - 7053/4.1=3, 4.7/9880=1 H GLN 49 - HG2 GLN 96 lone 4 84 - 5 - H ASN 68 - HG2 GLN 86 lone 3 70 - 4 - HD21 ASN 78 - HG2 GLN 89 lone 3 58 - 4 - H GLU 75 - HG2 GLN 89 lone 2 42 - 6 - HD21 ASN 78 - HG2 GLN 96 lone 2 87 - 2 - HD21 ASN 78 - HG2 GLN 72 lone 2 74 - 3 - HD22 ASN 87 - HG2 GLN 96 lone 2 84 - 2 - H ALA 95 - HG2 GLN 89 lone 2 46 - 4 - 4.6/7209=2 HD22 ASN 87 - HG2 GLN 72 lone 2 71 - 2 - H LEU 83 - HG2 GLN 89 lone 2 31 - 5 - H ARG 44 - HG2 GLN 86 lone 2 70 - 2 - H ASN 68 - HG2 GLN 72 lone 1 45 - 3 - 9778/3.5=1 H ARG 44 - HG2 GLN 89 lone 1 34 - 4 - HD22 ASN 87 - HG2 GLN 89 lone 1 55 - 2 - H ASN 68 - HG2 GLN 96 lone 1 54 - 2 - H ARG 44 - HG2 GLN 96 lone 1 54 - 2 - H ASN 68 - HG2 GLN 89 lone 1 34 - 3 - H ARG 44 - HG2 GLN 72 lone 1 45 - 2 - Peak 3353 from cnoeabs.peaks (4.31, 2.29, 34.08 ppm; 3.31 A): 2 out of 20 assignments used, quality = 0.90: * HA GLN 86 + HG2 GLN 86 OK 85 100 - 85 - 4.1=52, 3330/1.8=24...(17) HA ASN 87 + HG2 GLN 86 OK 38 82 - 47 - 3370/4.9=9, 3362/1.8=8...(14) HA GLN 86 - HG2 GLN 89 poor 10 59 - 17 - 3328/3.0=2, 3327=2...(4) HA GLN 86 - HG2 GLN 96 poor 10 87 - 11 - 3329=1, 3.0/3355=1, 4.1/3357=1 HA LYS 31 - HG2 GLN 86 lone 8 100 - 7 - 3362/1.8=2, 3344/3.0=1...(4) HA GLN 86 - HG2 GLN 72 lone 5 75 - 6 - HA THR 5 - HG2 GLN 72 lone 3 53 - 5 - 8661/3.0=1 HA ASN 87 - HG2 GLN 89 lone 2 42 - 6 - 3.6/10069=1, 10672/4.0=1 HA ASN 87 - HG2 GLN 96 lone 2 66 - 3 - 3.6/10069=1 HA THR 5 - HG2 GLN 86 lone 2 81 - 2 - HA ASN 87 - HG2 GLN 72 lone 1 55 - 3 - HA LYS 31 - HG2 GLN 72 lone 1 75 - 2 - HA LYS 31 - HG2 GLN 96 lone 1 87 - 1 - HA ALA 3 - HG2 GLN 86 lone 1 73 - 1 - HA LYS 31 - HG2 GLN 89 lone 1 58 - 1 - HA THR 5 - HG2 GLN 96 lone 0 64 - 0 - HA ALA 3 - HG2 GLN 96 lone 0 58 - 0 - HA THR 5 - HG2 GLN 89 lone 0 40 - 0 - HA ALA 3 - HG2 GLN 72 lone 0 48 - 0 - HA ALA 3 - HG2 GLN 89 lone 0 36 - 0 - Peak 3354 from cnoeabs.peaks (2.27, 2.29, 34.08 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 GLN 86 + HG2 GLN 86 OK 92 92 - 100 HG2 GLN 96 + HG2 GLN 96 OK 87 87 - 100 HG2 GLN 72 + HG2 GLN 72 OK 52 52 - 100 HG2 GLN 89 + HG2 GLN 89 OK 50 50 - 100 Reference assignment not found: HB2 GLN 86 - HG2 GLN 86 Peak 3355 from cnoeabs.peaks (1.83, 2.29, 34.08 ppm; 3.10 A): 1 out of 40 assignments used, quality = 1.00: * HB3 GLN 86 + HG2 GLN 86 OK 100 100 - 100 - 3.0=100 HB2 GLN 89 - HG2 GLN 89 OK 42 42 - 100 - 3.0=100 HB2 GLN 89 - HG2 GLN 96 OK 19 66 - 30 - 3503=2, 1.8/3512=2...(12) HB3 GLU 110 - HG2 GLN 86 OK 19 100 - 19 - 3348/1.8=3, 3347=2...(7) HB3 LEU 12 - HG2 GLN 72 OK 17 49 - 35 - ~9881=7, ~8776=5...(15) HB VAL 76 - HG2 GLN 96 OK 14 81 - 17 - 2400/3.5=3, 2.1/10501=2...(6) HB3 GLN 86 - HG2 GLN 96 OK 14 87 - 16 - 3347=2, 3.0/3357=1...(4) HB2 GLN 89 - HG2 GLN 86 OK 13 82 - 17 - 3364/1.8=2, 7517/3.5=1...(4) HB VAL 76 - HG2 GLN 86 OK 13 97 - 14 - 3364/1.8=2, 9963/3.0=2...(4) HB3 GLN 86 - HG2 GLN 89 OK 12 59 - 21 - 3345=2, 3.0/3353=1...(6) HB3 LEU 12 - HG2 GLN 86 poor 10 75 - 13 - 3364/1.8=1, 3.1/8076=1, ~10670=1 HB VAL 76 - HG2 GLN 72 poor 9 69 - 13 - ~9882=2, 9963/3.0=2...(5) HB ILE 67 - HG2 GLN 86 lone 6 92 - 7 - HB VAL 103 - HG2 GLN 96 poor 6 47 - 14 - ~10728=4, ~11264=3...(4) HB VAL 76 - HG2 GLN 89 poor 6 54 - 12 - 9963/1.8=2, 9963=1 HB3 GLN 86 - HG2 GLN 72 lone 6 75 - 8 - HB3 LEU 12 - HG2 GLN 96 lone 6 59 - 10 - 3.1/8076=1 HB3 GLU 110 - HG2 GLN 96 lone 6 87 - 6 - HB3 GLU 56 - HG2 GLN 86 lone 5 100 - 5 - HB2 LEU 17 - HG2 GLN 86 lone 4 82 - 5 - HB2 LEU 17 - HG2 GLN 72 lone 4 55 - 7 - HB3 GLU 110 - HG2 GLN 89 lone 3 58 - 5 - HB VAL 29 - HG2 GLN 86 lone 3 94 - 3 - HB3 GLU 56 - HG2 GLN 96 lone 2 87 - 3 - HB3 LEU 12 - HG2 GLN 89 lone 2 37 - 6 - HB2 LEU 17 - HG2 GLN 96 lone 2 66 - 3 - HB VAL 29 - HG2 GLN 96 lone 2 77 - 2 - HB VAL 103 - HG2 GLN 72 lone 2 39 - 4 - HB ILE 67 - HG2 GLN 96 lone 1 75 - 2 - HB3 GLU 110 - HG2 GLN 72 lone 1 75 - 2 - HB3 GLU 56 - HG2 GLN 72 lone 1 75 - 2 - HB VAL 103 - HG2 GLN 86 lone 1 61 - 2 - HB2 LEU 17 - HG2 GLN 89 lone 1 42 - 2 - HB2 GLN 89 - HG2 GLN 72 lone 1 55 - 1 - HB3 GLU 56 - HG2 GLN 89 lone 1 58 - 1 - HB ILE 67 - HG2 GLN 89 lone 1 49 - 1 - HB VAL 29 - HG2 GLN 72 lone 1 65 - 1 - HB VAL 29 - HG2 GLN 89 lone 1 50 - 1 - HB ILE 67 - HG2 GLN 72 lone 0 63 - 1 - HB VAL 103 - HG2 GLN 89 lone 0 29 - 1 - Peak 3356 from cnoeabs.peaks (2.29, 2.29, 34.08 ppm; diagonal): 3 out of 4 assignments used, quality = 1.00: * HG2 GLN 86 + HG2 GLN 86 OK 100 100 - 100 HG2 GLN 96 + HG2 GLN 96 OK 75 75 - 100 HG2 GLN 72 + HG2 GLN 72 OK 72 72 - 100 HG2 GLN 89 - HG2 GLN 89 OK 28 28 - 100 Peak 3357 from cnoeabs.peaks (2.50, 2.29, 34.08 ppm; 2.61 A): 1 out of 20 assignments used, quality = 1.00: * HG3 GLN 86 + HG2 GLN 86 OK 100 100 - 100 - 1.8=100 HG3 GLN 81 - HG2 GLN 86 OK 26 99 - 26 - 3365=4, ~10600=3...(12) HG3 GLN 81 - HG2 GLN 72 OK 10 73 - 14 - 10603/1.8=2, 3365=2...(6) HG3 GLN 86 - HG2 GLN 96 lone 9 87 - 10 - 3365=1 HG3 GLN 86 - HG2 GLN 89 poor 7 59 - 11 - 3363=1 HE3 LYS 13 - HG2 GLN 86 lone 6 91 - 7 - HB3 TYR 39 - HG2 GLN 86 lone 6 100 - 6 - HG3 GLN 86 - HG2 GLN 72 lone 4 75 - 5 - HB2 ASP 53 - HG2 GLN 86 lone 4 85 - 4 - HB2 ASP 53 - HG2 GLN 96 lone 1 68 - 2 - HG3 GLN 81 - HG2 GLN 96 lone 1 85 - 1 - HE3 LYS 13 - HG2 GLN 72 lone 1 62 - 2 - HB2 ASP 53 - HG2 GLN 72 lone 1 57 - 1 - HG3 GLN 81 - HG2 GLN 89 lone 1 57 - 1 - HB3 TYR 39 - HG2 GLN 96 lone 0 87 - 1 - HB3 TYR 39 - HG2 GLN 72 lone 0 74 - 1 - HB3 TYR 39 - HG2 GLN 89 lone 0 58 - 1 - HE3 LYS 13 - HG2 GLN 96 lone 0 74 - 1 - HB2 ASP 53 - HG2 GLN 89 lone 0 44 - 0 - HE3 LYS 13 - HG2 GLN 89 lone 0 48 - 0 - Peak 3358 from cnoeabs.peaks (6.76, 2.29, 34.08 ppm; 4.29 A): 1 out of 16 assignments used, quality = 1.00: * HE21 GLN 86 + HG2 GLN 86 OK 100 100 - 100 - 3.5=100 HE21 GLN 89 - HG2 GLN 89 OK 45 45 - 100 - 3.5=100 HE21 GLN 49 - HG2 GLN 86 OK 42 98 - 44 - 6570=6, 3367/1.8=5...(19) HE21 GLN 89 - HG2 GLN 96 OK 36 70 - 51 - ~2677=6, ~11186=5...(28) HD22 ASN 78 - HG2 GLN 86 OK 32 96 - 34 - 3367/1.8=5, 10951/3.0=4...(13) HE21 GLN 86 - HG2 GLN 96 OK 19 87 - 22 - ~10958=3, 1.7/7518=3...(8) HE21 GLN 89 - HG2 GLN 86 OK 19 87 - 21 - 3367/1.8=3, 10951/3.0=3...(9) HE21 GLN 86 - HG2 GLN 89 OK 12 59 - 21 - 10454/4.0=2, ~7517=2...(12) HE21 GLN 49 - HG2 GLN 89 OK 11 54 - 20 - 6569/1.8=3, ~6576=2...(10) HE21 GLN 49 - HG2 GLN 72 poor 8 70 - 12 - 6570=1, 1.7/6577=1, 6570/3.0=1 HE21 GLN 86 - HG2 GLN 72 lone 5 75 - 7 - HE21 GLN 49 - HG2 GLN 96 lone 5 82 - 6 - HD22 ASN 78 - HG2 GLN 89 lone 3 52 - 5 - HD22 ASN 78 - HG2 GLN 96 lone 2 79 - 3 - HD22 ASN 78 - HG2 GLN 72 lone 2 67 - 3 - HE21 GLN 89 - HG2 GLN 72 lone 1 58 - 2 - Peak 3359 from cnoeabs.peaks (7.27, 2.29, 34.08 ppm; 3.64 A): 1 out of 52 assignments used, quality = 1.00: * HE22 GLN 86 + HG2 GLN 86 OK 100 100 - 100 - 3.5=100 HE22 GLN 86 - HG2 GLN 96 OK 19 87 - 22 - 10958/3.5=3, 10030/4.2=3...(8) QE PHE 104 - HG2 GLN 96 OK 15 46 - 32 - ~10964=5, 2.2/10963=5...(12) QE PHE 10 - HG2 GLN 72 OK 11 61 - 18 - ~2319=3, ~5510=2...(6) HE22 GLN 86 - HG2 GLN 89 poor 10 59 - 17 - 7516=2, 7517/3.0=2...(6) QD PHE 99 - HG2 GLN 96 poor 10 62 - 15 - 10730/1.8=3, 10958/3.5=2...(7) QD PHE 99 - HG2 GLN 72 poor 10 52 - 19 - ~2319=2, 2.2/2310=2...(7) H PHE 99 - HG2 GLN 96 poor 9 80 - 12 - 10141/4.9=5, 10958/3.5=1...(6) H ASN 20 - HG2 GLN 96 poor 9 46 - 19 - 6241/1.8=3, 10958/3.5=3...(7) QD PHE 99 - HG2 GLN 86 lone 6 79 - 8 - HH2 TRP 60 - HG2 GLN 96 lone 5 81 - 7 - 10141/4.9=1 HE3 TRP 48 - HG2 GLN 86 lone 5 100 - 5 - 7503/5.0=1 HZ PHE 79 - HG2 GLN 96 lone 5 71 - 7 - 10958/3.5=1 HE3 TRP 48 - HG2 GLN 72 lone 5 75 - 6 - ~2318=1, 5614/3.5=1 HH2 TRP 60 - HG2 GLN 89 lone 5 54 - 9 - 11083/3.5=2, 5665/3.5=1 HE3 TRP 48 - HG2 GLN 96 lone 5 87 - 5 - 10141/4.9=1 HE22 GLN 86 - HG2 GLN 72 lone 4 75 - 6 - HE3 TRP 80 - HG2 GLN 86 lone 4 79 - 5 - 11240/3.5=2 QE PHE 10 - HG2 GLN 86 lone 3 90 - 4 - QE PHE 79 - HG2 GLN 96 lone 3 54 - 6 - H PHE 99 - HG2 GLN 86 lone 3 96 - 3 - H ASN 20 - HG2 GLN 89 poor 3 28 - 12 - 8115/3.0=2, 3.6/507=2...(5) HE3 TRP 60 - HG2 GLN 96 lone 3 64 - 5 - HZ PHE 79 - HG2 GLN 86 lone 3 88 - 3 - HH2 TRP 42 - HG2 GLN 96 lone 3 87 - 3 - HH2 TRP 60 - HG2 GLN 86 lone 3 97 - 3 - QE PHE 79 - HG2 GLN 86 lone 3 70 - 4 - H ASN 20 - HG2 GLN 86 lone 3 59 - 4 - HE3 TRP 80 - HG2 GLN 96 lone 2 62 - 4 - H PHE 99 - HG2 GLN 72 lone 2 68 - 4 - 4.5/10729=1 QE PHE 10 - HG2 GLN 96 lone 2 73 - 3 - HH2 TRP 42 - HG2 GLN 86 lone 2 100 - 2 - QD PHE 99 - HG2 GLN 89 lone 2 39 - 6 - HE3 TRP 60 - HG2 GLN 89 lone 2 40 - 5 - HE3 TRP 60 - HG2 GLN 86 lone 2 81 - 2 - QE PHE 104 - HG2 GLN 86 lone 2 59 - 3 - H PHE 99 - HG2 GLN 89 lone 1 53 - 3 - H ASN 20 - HG2 GLN 72 lone 1 37 - 4 - HE3 TRP 80 - HG2 GLN 72 lone 1 52 - 2 - HE3 TRP 80 - HG2 GLN 89 lone 1 39 - 2 - 11240/3.5=1 HE3 TRP 48 - HG2 GLN 89 lone 1 59 - 1 - QE PHE 104 - HG2 GLN 89 lone 1 28 - 3 - HH2 TRP 60 - HG2 GLN 72 lone 1 69 - 1 - HE3 TRP 60 - HG2 GLN 72 lone 1 53 - 1 - HH2 TRP 42 - HG2 GLN 72 lone 1 74 - 1 - QE PHE 79 - HG2 GLN 72 lone 1 45 - 2 - QE PHE 104 - HG2 GLN 72 lone 1 37 - 2 - QE PHE 10 - HG2 GLN 89 lone 1 47 - 1 - HZ PHE 79 - HG2 GLN 72 lone 1 60 - 1 - HH2 TRP 42 - HG2 GLN 89 lone 1 58 - 1 - HZ PHE 79 - HG2 GLN 89 lone 0 46 - 1 - QE PHE 79 - HG2 GLN 89 lone 0 34 - 1 - Peak 3360 from cnoeabs.peaks (8.09, 2.29, 34.08 ppm; 4.51 A): 1 out of 16 assignments used, quality = 0.95: * H ASN 87 + HG2 GLN 86 OK 95 100 - 95 - 4.9=79, 3369/1.8=21...(14) H LYS 52 - HG2 GLN 86 OK 25 100 - 25 - 3369/1.8=5, 3351/3.0=4...(6) H THR 8 - HG2 GLN 86 OK 14 88 - 16 - 3369/1.8=3, 3333/4.1=3...(6) H ASN 87 - HG2 GLN 96 poor 10 87 - 11 - 3.6/3353=2, 7526=2...(6) H ASN 87 - HG2 GLN 89 poor 9 59 - 15 - 7525/3.0=3, 4.6/10069=2...(6) H ASN 87 - HG2 GLN 72 lone 6 75 - 8 - 7526=1, 3.6/3353=1 H LYS 52 - HG2 GLN 96 lone 5 87 - 6 - 6654/3.5=2 H LEU 109 - HG2 GLN 86 lone 4 68 - 6 - H LYS 52 - HG2 GLN 72 lone 4 75 - 5 - H LYS 52 - HG2 GLN 89 lone 2 58 - 3 - H THR 8 - HG2 GLN 89 lone 2 46 - 3 - H THR 8 - HG2 GLN 96 lone 1 71 - 2 - H LEU 109 - HG2 GLN 72 lone 1 43 - 3 - H THR 8 - HG2 GLN 72 lone 1 60 - 2 - H LEU 109 - HG2 GLN 96 lone 1 52 - 2 - H LEU 109 - HG2 GLN 89 lone 1 32 - 2 - Peak 3361 from cnoeabs.peaks (7.56, 2.50, 34.08 ppm; 3.71 A): 3 out of 18 assignments used, quality = 0.93: * H GLN 86 + HG3 GLN 86 OK 85 100 - 85 - 5.0=41, 3.0/3330=21...(14) H GLN 86 + HG3 GLN 81 OK 36 96 - 38 - 7501=12, 3.0/3330=7...(11) HD21 ASN 78 + HG3 GLN 86 OK 29 100 - 29 - 1.7/3367=4, 7506/3.5=4...(11) H GLN 49 - HG3 GLN 86 OK 26 99 - 26 - 3352/1.8=4, 9352/3.5=4...(11) HD22 ASN 87 - HG3 GLN 86 OK 25 99 - 25 - 7543/4.9=9, 4.4/3362=5...(7) H LEU 83 - HG3 GLN 86 OK 18 65 - 28 - 3.0/10026=4, 7506/3.5=4...(14) H GLU 75 - HG3 GLN 86 OK 12 82 - 14 - 4.6/10644=1, 4.0/3339=1...(6) H LEU 83 - HG3 GLN 81 OK 11 59 - 18 - 3.6/10384=6, 4.6/10629=6...(4) HD21 ASN 78 - HG3 GLN 81 poor 10 96 - 10 - 4.5/10633=3, 3.5/10010=2...(4) H GLU 75 - HG3 GLN 81 lone 7 76 - 9 - 7063/3.0=1, 4.0/3339=1 H ALA 95 - HG3 GLN 86 lone 6 88 - 6 - 4.6/10644=2 H GLN 49 - HG3 GLN 81 lone 5 94 - 5 - HD22 ASN 87 - HG3 GLN 81 lone 5 93 - 5 - 5.7/7527=2 H ALA 95 - HG3 GLN 81 lone 4 82 - 5 - 7191/3.7=1, 10618/4.9=1 H ASN 68 - HG3 GLN 86 lone 3 70 - 4 - H ARG 44 - HG3 GLN 86 lone 2 70 - 2 - H ASN 68 - HG3 GLN 81 lone 2 63 - 2 - H ARG 44 - HG3 GLN 81 lone 1 63 - 2 - 6530/3.7=1 Peak 3362 from cnoeabs.peaks (4.31, 2.50, 34.08 ppm; 3.38 A): 3 out of 10 assignments used, quality = 0.93: * HA GLN 86 + HG3 GLN 86 OK 85 100 - 85 - 4.1=55, 3353/1.8=18...(15) HA ASN 87 + HG3 GLN 86 OK 38 82 - 47 - 3370/4.9=10, 3353/1.8=8...(13) HA GLN 86 + HG3 GLN 81 OK 29 96 - 31 - 3330=10, 3.0/7501=6...(8) HA LYS 31 - HG3 GLN 86 lone 8 100 - 8 - 3353/1.8=2, 3344/3.0=2...(4) HA ASN 87 - HG3 GLN 81 lone 5 76 - 6 - 2.9/3369=3 HA THR 5 - HG3 GLN 86 lone 2 81 - 2 - HA LYS 31 - HG3 GLN 81 lone 1 96 - 1 - HA ALA 3 - HG3 GLN 86 lone 1 73 - 1 - HA THR 5 - HG3 GLN 81 lone 0 74 - 1 - HA ALA 3 - HG3 GLN 81 lone 0 67 - 1 - Peak 3363 from cnoeabs.peaks (2.27, 2.50, 34.08 ppm; 2.66 A): 2 out of 32 assignments used, quality = 0.99: HG2 GLN 86 + HG3 GLN 86 OK 92 92 - 100 - 1.8=100 * HB2 GLN 86 + HG3 GLN 86 OK 84 100 - 84 - 3.0=73, 3.0/3330=11...(11) HG2 GLN 86 - HG3 GLN 81 OK 25 85 - 30 - 3357=6, ~10600=3...(14) HB2 GLN 86 - HG3 GLN 81 OK 24 96 - 25 - 3.0/3330=4, 1.8/3348=3...(10) HB3 GLN 49 - HG3 GLN 86 OK 17 96 - 18 - 1368/1.8=3, 9359/3.5=2...(7) HB3 GLN 72 - HG3 GLN 81 OK 15 92 - 16 - 2299/3.0=3, 2293/3.7=2...(8) HG2 GLN 49 - HG3 GLN 86 OK 14 71 - 20 - 1378/3.5=2, 1375/3.0=2...(8) HG2 GLN 89 - HG3 GLN 86 OK 11 93 - 12 - 3357=2 HG2 GLN 96 - HG3 GLN 86 OK 11 100 - 11 - 3357=2 HG2 GLN 72 - HG3 GLN 81 OK 11 72 - 15 - 3357=3, 2308/3.0=2...(6) HB2 GLU 75 - HG3 GLN 86 OK 11 100 - 11 - 3339=1, 1.8/3339=1 HB3 GLU 75 - HG3 GLN 86 OK 11 100 - 11 - 3339=1, 1.8/3339=1 HB2 GLU 75 - HG3 GLN 81 poor 10 96 - 10 - 3339=1 HB3 GLU 75 - HG3 GLN 81 poor 10 96 - 10 - 3339=1 HG3 GLN 89 - HG3 GLN 86 poor 8 79 - 11 - 1.8/3357=1 HG2 GLU 101 - HG3 GLN 81 lone 7 89 - 8 - 3.0/10631=1, ~10614=1, ~10601=1 HG3 GLU 101 - HG3 GLN 81 lone 7 88 - 8 - 3.0/10631=1, ~10614=1, ~10601=1 HB3 GLN 72 - HG3 GLN 86 lone 6 98 - 6 - HG2 GLN 72 - HG3 GLN 86 lone 4 79 - 6 - 3357=1 HB2 GLN 19 - HG3 GLN 86 lone 4 100 - 4 - HG3 GLU 54 - HG3 GLN 81 lone 3 96 - 3 - HG3 GLU 94 - HG3 GLN 86 lone 2 98 - 2 - HG3 GLU 54 - HG3 GLN 86 lone 2 100 - 2 - HB2 GLN 19 - HG3 GLN 81 lone 2 96 - 2 - HB3 GLN 49 - HG3 GLN 81 lone 2 91 - 2 - HG2 GLN 96 - HG3 GLN 81 lone 2 96 - 2 - HG3 GLU 94 - HG3 GLN 81 lone 1 93 - 2 - HG2 GLU 101 - HG3 GLN 86 lone 1 95 - 1 - HG3 GLU 101 - HG3 GLN 86 lone 1 94 - 1 - HG2 GLN 49 - HG3 GLN 81 lone 1 65 - 2 - HG2 GLN 89 - HG3 GLN 81 lone 1 87 - 1 - HG3 GLN 89 - HG3 GLN 81 lone 1 72 - 1 - Peak 3364 from cnoeabs.peaks (1.83, 2.50, 34.08 ppm; 3.47 A): 1 out of 20 assignments used, quality = 1.00: * HB3 GLN 86 + HG3 GLN 86 OK 100 100 - 100 - 3.0=100 HB3 GLN 86 - HG3 GLN 81 OK 40 96 - 42 - 3348=8, 3.0/3330=6...(13) HB3 GLU 110 - HG3 GLN 86 OK 24 100 - 24 - 3348=5, 3328/4.1=2...(10) HB2 GLN 89 - HG3 GLN 86 OK 17 82 - 20 - 7517/3.5=2, 3355/1.8=2...(9) HB VAL 76 - HG3 GLN 86 OK 14 97 - 15 - 9963/3.0=2, 7517/3.5=2...(7) HB3 LEU 12 - HG3 GLN 86 OK 11 75 - 14 - ~10670=1, ~9880=1, 3355/1.8=1 HB ILE 67 - HG3 GLN 86 lone 8 92 - 8 - 3328/4.1=1, 7499/5.0=1 HB3 GLU 56 - HG3 GLN 81 lone 7 96 - 7 - 1723/3.0=1, ~9521=1 HB2 LEU 17 - HG3 GLN 81 lone 7 76 - 9 - ~10601=2, 8843/3.5=1, ~10597=1 HB3 GLU 56 - HG3 GLN 86 lone 6 100 - 5 - HB2 LEU 17 - HG3 GLN 86 lone 5 82 - 6 - HB VAL 29 - HG3 GLN 86 lone 4 94 - 4 - HB VAL 103 - HG3 GLN 81 lone 3 56 - 6 - HB VAL 76 - HG3 GLN 81 lone 3 91 - 3 - HB3 GLU 110 - HG3 GLN 81 lone 2 96 - 2 - HB3 LEU 12 - HG3 GLN 81 lone 2 69 - 3 - HB2 GLN 89 - HG3 GLN 81 lone 2 76 - 2 - HB VAL 103 - HG3 GLN 86 lone 1 61 - 2 - HB ILE 67 - HG3 GLN 81 lone 1 85 - 1 - HB VAL 29 - HG3 GLN 81 lone 1 88 - 1 - Peak 3365 from cnoeabs.peaks (2.29, 2.50, 34.08 ppm; 2.49 A): 2 out of 32 assignments used, quality = 1.00: * HG2 GLN 86 + HG3 GLN 86 OK 100 100 - 100 - 1.8=100 HB2 GLN 86 + HG3 GLN 86 OK 68 92 - 74 - 3.0=60, 3.0/3330=9...(11) HG2 GLN 86 - HG3 GLN 81 OK 25 96 - 26 - 3357=6, ~10600=2...(11) HG2 GLN 49 - HG3 GLN 86 OK 18 98 - 19 - 1378/3.5=2, 1375/3.0=2...(8) HB2 GLN 86 - HG3 GLN 81 OK 18 85 - 21 - 3.0/3330=3, 1.8/3348=3...(10) HG2 GLN 72 - HG3 GLN 81 OK 13 94 - 14 - 2308/3.0=3, 3357=2...(5) HB3 GLN 72 - HG3 GLN 81 OK 13 95 - 14 - 2299/3.0=2, 2293/3.7=1...(7) HB3 GLN 49 - HG3 GLN 86 poor 9 68 - 14 - 1368/1.8=2, ~1360=1, 9359/3.5=1 HG2 GLN 96 - HG3 GLN 86 lone 9 92 - 10 - 3357=2 HB3 GLU 75 - HG3 GLN 86 lone 9 97 - 9 - 1.8/3339=1 HB2 GLU 75 - HG3 GLN 86 lone 9 96 - 9 - 1.8/3339=1 HB3 GLU 75 - HG3 GLN 81 lone 8 91 - 8 - HB2 GLU 75 - HG3 GLN 81 lone 8 91 - 8 - HG2 GLU 101 - HG3 GLN 81 lone 7 96 - 7 - HG3 GLU 101 - HG3 GLN 81 lone 7 96 - 7 - HG2 GLN 89 - HG3 GLN 86 lone 6 59 - 9 - 3357=2 HB3 GLN 72 - HG3 GLN 86 lone 5 100 - 5 - HG2 GLN 72 - HG3 GLN 86 lone 5 99 - 5 - 3357=1 HB2 GLN 19 - HG3 GLN 86 lone 3 88 - 3 - HG3 GLU 54 - HG3 GLN 81 lone 2 80 - 2 - HG2 GLN 49 - HG3 GLN 81 lone 1 92 - 2 - HG3 GLU 54 - HG3 GLN 86 lone 1 87 - 1 - HG3 GLU 94 - HG3 GLN 86 lone 1 73 - 2 - HG2 GLN 96 - HG3 GLN 81 lone 1 85 - 1 - HG2 GLU 101 - HG3 GLN 86 lone 1 100 - 1 - HG3 GLU 101 - HG3 GLN 86 lone 1 100 - 1 - HB2 GLN 19 - HG3 GLN 81 lone 1 82 - 1 - HG3 GLU 94 - HG3 GLN 81 lone 1 67 - 1 - HB3 GLN 49 - HG3 GLN 81 lone 1 61 - 1 - HG2 GLN 89 - HG3 GLN 81 lone 0 54 - 1 - HB2 ASP 26 - HG3 GLN 81 lone 0 59 - 0 - HB2 ASP 26 - HG3 GLN 86 lone 0 65 - 0 - Peak 3366 from cnoeabs.peaks (2.50, 2.50, 34.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 86 + HG3 GLN 86 OK 100 100 - 100 HG3 GLN 81 + HG3 GLN 81 OK 95 95 - 100 Peak 3367 from cnoeabs.peaks (6.76, 2.50, 34.08 ppm; 4.15 A): 1 out of 8 assignments used, quality = 1.00: * HE21 GLN 86 + HG3 GLN 86 OK 100 100 - 100 - 3.5=100 HE21 GLN 86 - HG3 GLN 81 OK 33 96 - 35 - 1.7/7519=8, 7511=8...(9) HE21 GLN 49 - HG3 GLN 86 OK 30 98 - 31 - 6570/1.8=5, 10951/3.0=4...(11) HD22 ASN 78 - HG3 GLN 86 OK 30 96 - 31 - 1.7/3361=4, 10951/3.0=4...(13) HE21 GLN 89 - HG3 GLN 86 OK 18 87 - 21 - 7511=3, 10951/3.0=2...(10) HD22 ASN 78 - HG3 GLN 81 poor 9 90 - 10 - 4.5/10633=4, 3.5/10010=3 HE21 GLN 49 - HG3 GLN 81 lone 3 92 - 4 - HE21 GLN 89 - HG3 GLN 81 lone 2 80 - 2 - Peak 3368 from cnoeabs.peaks (7.27, 2.50, 34.08 ppm; 3.49 A): 1 out of 26 assignments used, quality = 0.99: * HE22 GLN 86 + HG3 GLN 86 OK 99 100 - 99 - 3.5=97, 1.7/7511=27...(11) HE22 GLN 86 - HG3 GLN 81 OK 26 96 - 28 - 7519=9, 1.7/7511=6...(7) QE PHE 10 - HG3 GLN 81 OK 17 83 - 21 - ~10636=3, 2.2/10638=3...(12) HE3 TRP 80 - HG3 GLN 81 OK 13 72 - 19 - 11291/4.9=6, 10933/3.0=5...(5) QD PHE 99 - HG3 GLN 81 lone 6 72 - 9 - ~10636=1, 5709/3.5=1 HE3 TRP 48 - HG3 GLN 81 lone 5 96 - 5 - QD PHE 99 - HG3 GLN 86 lone 5 79 - 6 - HE3 TRP 48 - HG3 GLN 86 lone 4 100 - 4 - 7503/5.0=1 HE3 TRP 80 - HG3 GLN 86 lone 4 79 - 5 - 11240/3.5=2 HE3 TRP 60 - HG3 GLN 81 lone 3 74 - 4 - QE PHE 10 - HG3 GLN 86 lone 3 90 - 3 - QE PHE 79 - HG3 GLN 81 lone 3 63 - 4 - HZ PHE 79 - HG3 GLN 81 lone 2 82 - 3 - HZ PHE 79 - HG3 GLN 86 lone 2 88 - 3 - QE PHE 79 - HG3 GLN 86 lone 2 70 - 3 - H PHE 99 - HG3 GLN 86 lone 2 96 - 2 - HH2 TRP 60 - HG3 GLN 86 lone 2 97 - 2 - HH2 TRP 42 - HG3 GLN 81 lone 2 96 - 2 - HH2 TRP 60 - HG3 GLN 81 lone 2 91 - 2 - H ASN 20 - HG3 GLN 81 lone 2 54 - 3 - HH2 TRP 42 - HG3 GLN 86 lone 2 100 - 2 - H ASN 20 - HG3 GLN 86 lone 2 59 - 3 - HE3 TRP 60 - HG3 GLN 86 lone 2 81 - 2 - QE PHE 104 - HG3 GLN 86 lone 1 59 - 2 - H PHE 99 - HG3 GLN 81 lone 1 91 - 1 - QE PHE 104 - HG3 GLN 81 lone 1 54 - 2 - Peak 3369 from cnoeabs.peaks (8.09, 2.50, 34.08 ppm; 4.54 A): 1 out of 8 assignments used, quality = 0.96: * H ASN 87 + HG3 GLN 86 OK 96 100 - 96 - 4.9=81, 3.6/3330=25...(12) H ASN 87 - HG3 GLN 81 OK 33 96 - 35 - 3.6/3330=8, 7527=8...(8) H LYS 52 - HG3 GLN 86 OK 23 100 - 24 - 3360/1.8=5, 3351/3.0=4...(6) H THR 8 - HG3 GLN 86 OK 14 88 - 15 - 3360/1.8=3, 3333/4.1=3...(6) H LYS 52 - HG3 GLN 81 lone 4 96 - 5 - H LEU 109 - HG3 GLN 86 lone 3 68 - 5 - H THR 8 - HG3 GLN 81 lone 2 82 - 3 - H LEU 109 - HG3 GLN 81 lone 1 61 - 2 - Peak 3370 from cnoeabs.peaks (8.09, 4.28, 53.92 ppm; 2.75 A): 2 out of 4 assignments used, quality = 0.93: * H ASN 87 + HA ASN 87 OK 92 100 - 92 - 2.9=83, 3377/3.0=13...(17) H LYS 52 + HA ASN 87 OK 14 100 - 14 - 6635/3.6=5, 3377/3.0=3...(5) H THR 8 - HA ASN 87 lone 9 88 - 10 - 3377/3.0=2, 7549/3.6=2 H LEU 109 - HA ASN 87 lone 5 68 - 7 - Peak 3371 from cnoeabs.peaks (4.28, 4.28, 53.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 87 + HA ASN 87 OK 100 100 - 100 Peak 3372 from cnoeabs.peaks (2.69, 4.28, 53.92 ppm; 2.99 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ASN 87 + HA ASN 87 OK 100 100 - 100 - 3.0=100 HE2 LYS 84 - HA ASN 87 OK 15 100 - 16 - 7531/2.9=3, 7551/3.6=3...(6) HB2 ASP 82 - HA ASN 87 lone 7 98 - 7 - 7531/2.9=1, 7545/4.4=1 HB2 PHE 40 - HA ASN 87 lone 2 79 - 3 - HB3 PHE 10 - HA ASN 87 lone 1 73 - 2 - HB3 ASP 65 - HA ASN 87 lone 0 59 - 1 - Peak 3373 from cnoeabs.peaks (3.11, 4.28, 53.92 ppm; 3.02 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASN 87 + HA ASN 87 OK 100 100 - 100 - 3.0=100 HB3 ASN 71 - HA ASN 87 OK 34 100 - 35 - 3385=9, 3380/3.0=6...(13) HB2 HIS 7 - HA ASN 87 lone 8 100 - 7 - 7532/2.9=2, 7552/3.6=1 HB2 TRP 16 - HA ASN 87 lone 6 84 - 7 - 1.8/10052=2, 7532/2.9=1 HB3 PHE 99 - HA ASN 87 lone 5 99 - 4 - Peak 3375 from cnoeabs.peaks (7.55, 4.28, 53.92 ppm; 4.02 A): 2 out of 7 assignments used, quality = 0.97: * HD22 ASN 87 + HA ASN 87 OK 93 100 - 93 - 4.4=76, 7545/3.0=29...(8) H GLN 86 + HA ASN 87 OK 63 99 - 64 - 7504/2.9=28, 7497=11...(15) H GLN 49 - HA ASN 87 OK 21 91 - 23 - 7522/2.9=5, 4.6/3376=5...(7) H LEU 83 - HA ASN 87 lone 7 85 - 8 - 7522/2.9=2, 4.3/3372=2 H GLU 75 - HA ASN 87 lone 6 96 - 6 - 7522/2.9=1 HD21 ASN 78 - HA ASN 87 lone 5 96 - 6 - 7522/2.9=2 H ALA 95 - HA ASN 87 lone 3 98 - 3 - Peak 3376 from cnoeabs.peaks (8.04, 4.28, 53.92 ppm; 2.88 A): 2 out of 3 assignments used, quality = 0.78: * H LYS 88 + HA ASN 87 OK 72 100 - 72 - 3.6=53, 7549/2.9=15...(6) H GLN 50 + HA ASN 87 OK 21 100 - 21 - 6597/2.9=11, 3383/3.0=4...(4) H THR 8 - HA ASN 87 lone 8 87 - 10 - 7535/2.9=2, 3383/3.0=2 Peak 3377 from cnoeabs.peaks (8.09, 2.69, 36.95 ppm; 3.25 A): 3 out of 4 assignments used, quality = 0.87: * H ASN 87 + HB2 ASN 87 OK 82 100 - 82 - 4.0=53, 3370/3.0=23...(9) H LYS 52 + HB2 ASN 87 OK 17 100 - 17 - 6635/4.3=6, 3384/1.8=4...(5) H THR 8 + HB2 ASN 87 OK 12 88 - 13 - 3384/1.8=3, 3370/3.0=2...(5) H LEU 109 - HB2 ASN 87 lone 5 68 - 7 - 3.0/3378=1, 3370/3.0=1 Peak 3378 from cnoeabs.peaks (4.28, 2.69, 36.95 ppm; 2.79 A): 2 out of 7 assignments used, quality = 0.94: * HA ASN 87 + HB2 ASN 87 OK 92 100 - 92 - 3.0=81, 3385/1.8=16...(13) HA GLN 86 + HB2 ASN 87 OK 26 82 - 32 - 3.6/3377=11, 3385/1.8=4...(13) HA LEU 109 - HB2 ASN 87 lone 6 92 - 6 - 3385/1.8=1 HA LYS 31 - HB2 ASN 87 lone 2 77 - 3 - HA VAL 102 - HB2 ASN 87 lone 2 61 - 3 - HA ALA 24 - HB2 ASN 87 lone 1 82 - 1 - HA ILE 28 - HB2 ASN 87 lone 1 81 - 1 - Peak 3379 from cnoeabs.peaks (2.69, 2.69, 36.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 87 + HB2 ASN 87 OK 100 100 - 100 Peak 3380 from cnoeabs.peaks (3.11, 2.69, 36.95 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASN 87 + HB2 ASN 87 OK 100 100 - 100 - 1.8=100 HB3 ASN 71 - HB2 ASN 87 OK 30 100 - 30 - 8578=10, 3373/3.0=3...(13) HB2 HIS 7 - HB2 ASN 87 lone 5 100 - 5 - HB3 PHE 99 - HB2 ASN 87 lone 3 99 - 3 - HB2 TRP 16 - HB2 ASN 87 lone 3 84 - 3 - Peak 3381 from cnoeabs.peaks (6.82, 2.69, 36.95 ppm; 4.01 A): 1 out of 6 assignments used, quality = 1.00: * HD21 ASN 87 + HB2 ASN 87 OK 100 100 - 100 - 3.5=100 HD21 ASN 71 - HB2 ASN 87 OK 38 95 - 40 - 6977/1.8=9, 3.5/3380=8...(10) HZ2 TRP 80 - HB2 ASN 87 lone 4 98 - 4 - 2.5/10906=1 HZ PHE 104 - HB2 ASN 87 lone 2 63 - 3 - HZ PHE 41 - HB2 ASN 87 lone 1 99 - 1 - HD1 TRP 42 - HB2 ASN 87 lone 1 100 - 1 - Peak 3382 from cnoeabs.peaks (7.55, 2.69, 36.95 ppm; 3.40 A): 1 out of 7 assignments used, quality = 0.96: * HD22 ASN 87 + HB2 ASN 87 OK 96 100 - 96 - 3.5=90, 1.7/7539=28...(6) H GLN 86 - HB2 ASN 87 OK 37 99 - 38 - 7504/4.0=15, 7497/3.0=7...(8) H GLN 49 - HB2 ASN 87 OK 13 91 - 14 - 4.6/3383=3, 7522/4.0=3...(5) H LEU 83 - HB2 ASN 87 lone 7 85 - 8 - 4.7/10577=1 H GLU 75 - HB2 ASN 87 lone 4 96 - 4 - HD21 ASN 78 - HB2 ASN 87 lone 4 96 - 4 - H ALA 95 - HB2 ASN 87 lone 2 98 - 2 - Peak 3383 from cnoeabs.peaks (8.04, 2.69, 36.95 ppm; 3.44 A): 3 out of 3 assignments used, quality = 0.84: * H LYS 88 + HB2 ASN 87 OK 75 100 - 76 - 4.3=51, 3376/3.0=22...(6) H GLN 50 + HB2 ASN 87 OK 25 100 - 25 - 6597/4.0=10, 3376/3.0=6...(5) H THR 8 + HB2 ASN 87 OK 11 87 - 12 - 3390/1.8=3, 3376/3.0=3 Peak 3384 from cnoeabs.peaks (8.09, 3.11, 36.95 ppm; 3.43 A): 2 out of 8 assignments used, quality = 0.92: * H ASN 87 + HB3 ASN 87 OK 90 100 - 90 - 4.0=62, 3377/1.8=27...(12) H ASN 87 + HB3 ASN 71 OK 26 98 - 27 - 7532=8, 2.9/3373=7...(6) H LYS 52 - HB3 ASN 87 OK 21 100 - 20 - 6635/4.3=6, 3377/1.8=6...(5) H THR 8 - HB3 ASN 87 OK 17 88 - 19 - 3377/1.8=4, 6050=3...(7) H THR 8 - HB3 ASN 71 OK 13 84 - 15 - 6050=3, 6054/3.0=2...(7) H LEU 109 - HB3 ASN 87 lone 6 68 - 9 - 3377/1.8=2, 3370/3.0=1 H LYS 52 - HB3 ASN 71 lone 4 98 - 4 - H LEU 109 - HB3 ASN 71 lone 1 64 - 2 - Peak 3385 from cnoeabs.peaks (4.28, 3.11, 36.95 ppm; 2.94 A): 1 out of 14 assignments used, quality = 0.98: * HA ASN 87 + HB3 ASN 87 OK 98 100 - 98 - 3.0=95, 3372/1.8=26...(13) HA ASN 87 - HB3 ASN 71 OK 34 98 - 35 - 3373=10, 3.0/3380=6...(13) HA GLN 86 - HB3 ASN 87 OK 27 82 - 33 - 3.6/7532=10, 3378/1.8=7...(13) HA VAL 102 - HB3 ASN 71 poor 8 58 - 13 - 3.2/10216=3, 3.0/2270=2...(4) HA LEU 109 - HB3 ASN 87 lone 7 92 - 7 - 3378/1.8=2 HA GLN 86 - HB3 ASN 71 lone 5 78 - 6 - 3.6/7532=3 HA ALA 24 - HB3 ASN 71 lone 4 78 - 5 - 3.0/2264=1 HA LYS 31 - HB3 ASN 87 lone 3 77 - 3 - 7550/4.3=1 HA VAL 102 - HB3 ASN 87 lone 2 61 - 3 - HA ALA 24 - HB3 ASN 87 lone 2 82 - 2 - HA ILE 28 - HB3 ASN 87 lone 1 81 - 2 - HA ILE 28 - HB3 ASN 71 lone 1 76 - 2 - HA LEU 109 - HB3 ASN 71 lone 1 88 - 1 - HA LYS 31 - HB3 ASN 71 lone 1 73 - 1 - Peak 3386 from cnoeabs.peaks (2.69, 3.11, 36.95 ppm; 2.40 A): 1 out of 12 assignments used, quality = 1.00: * HB2 ASN 87 + HB3 ASN 87 OK 100 100 - 100 - 1.8=100 HB2 ASN 87 - HB3 ASN 71 OK 30 98 - 31 - 3380=11, 3.0/3373=3...(13) HE2 LYS 84 - HB3 ASN 87 lone 8 100 - 8 - 3372/3.0=2, 7551/4.3=2...(5) HB2 ASP 82 - HB3 ASN 87 lone 5 98 - 5 - HB2 ASP 82 - HB3 ASN 71 lone 2 94 - 2 - HB3 PHE 10 - HB3 ASN 71 lone 2 69 - 2 - HB2 PHE 40 - HB3 ASN 87 lone 1 79 - 2 - HE2 LYS 84 - HB3 ASN 71 lone 1 98 - 1 - HB3 PHE 10 - HB3 ASN 87 lone 1 73 - 1 - HB3 ASP 65 - HB3 ASN 71 lone 1 56 - 1 - HB2 PHE 40 - HB3 ASN 71 lone 1 75 - 1 - HB3 ASP 65 - HB3 ASN 87 lone 0 59 - 1 - Peak 3387 from cnoeabs.peaks (3.11, 3.11, 36.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 87 + HB3 ASN 87 OK 100 100 - 100 HB3 ASN 71 + HB3 ASN 71 OK 98 98 - 100 Peak 3388 from cnoeabs.peaks (6.82, 3.11, 36.95 ppm; 3.67 A): 3 out of 12 assignments used, quality = 1.00: * HD21 ASN 87 + HB3 ASN 87 OK 100 100 - 100 - 3.5=100 HD21 ASN 71 + HB3 ASN 71 OK 91 91 - 100 - 3.5=100 HD21 ASN 87 + HB3 ASN 71 OK 46 98 - 48 - 7540=13, 1.7/7546=11...(10) HD21 ASN 71 - HB3 ASN 87 OK 43 95 - 46 - 6977=11, 3381/1.8=8...(12) HZ2 TRP 80 - HB3 ASN 71 lone 6 94 - 6 - 2260/1.8=1 HZ PHE 104 - HB3 ASN 71 lone 4 60 - 6 - 11116=1, 3.8/10866=1 HZ2 TRP 80 - HB3 ASN 87 lone 3 98 - 3 - HZ PHE 41 - HB3 ASN 71 lone 3 96 - 3 - HZ PHE 104 - HB3 ASN 87 lone 2 63 - 3 - HD1 TRP 42 - HB3 ASN 71 lone 2 97 - 2 - HZ PHE 41 - HB3 ASN 87 lone 1 99 - 1 - HD1 TRP 42 - HB3 ASN 87 lone 1 100 - 1 - Peak 3389 from cnoeabs.peaks (7.55, 3.11, 36.95 ppm; 3.53 A): 1 out of 14 assignments used, quality = 1.00: * HD22 ASN 87 + HB3 ASN 87 OK 100 100 - 100 - 3.5=100 HD22 ASN 87 - HB3 ASN 71 OK 44 98 - 45 - 7546=13, 1.7/7540=10...(10) H GLN 86 - HB3 ASN 87 OK 39 99 - 40 - 7504/4.0=17, 3382/1.8=9...(8) H GLN 49 - HB3 ASN 87 OK 14 91 - 15 - 7522/4.0=3, 3382/1.8=3...(5) H GLU 75 - HB3 ASN 71 lone 9 92 - 9 - 10487/3.0=7 H GLN 86 - HB3 ASN 71 lone 8 96 - 8 - 4.5/7532=3 H LEU 83 - HB3 ASN 87 lone 5 85 - 6 - 3382/1.8=2 H GLU 75 - HB3 ASN 87 lone 5 96 - 5 - HD21 ASN 78 - HB3 ASN 87 lone 4 96 - 4 - 7522/4.0=1 H LEU 83 - HB3 ASN 71 lone 3 81 - 4 - 10487/3.0=2 H GLN 49 - HB3 ASN 71 lone 3 87 - 3 - H ALA 95 - HB3 ASN 87 lone 2 98 - 2 - HD21 ASN 78 - HB3 ASN 71 lone 2 93 - 2 - 10487/3.0=1 H ALA 95 - HB3 ASN 71 lone 1 95 - 1 - Peak 3390 from cnoeabs.peaks (8.04, 3.11, 36.95 ppm; 3.63 A): 5 out of 6 assignments used, quality = 0.93: * H LYS 88 + HB3 ASN 87 OK 83 100 - 83 - 4.3=60, 3383/1.8=26...(6) H GLN 50 + HB3 ASN 87 OK 30 100 - 30 - 6597/4.0=11, 3383/1.8=9...(5) H LYS 88 + HB3 ASN 71 OK 22 98 - 23 - 3.6/3373=6, 7552=5...(6) H THR 8 + HB3 ASN 87 OK 17 87 - 19 - 3383/1.8=4, 6050=4...(6) H THR 8 + HB3 ASN 71 OK 14 83 - 17 - 6050=3, 6054/3.0=3...(7) H GLN 50 - HB3 ASN 71 lone 5 98 - 5 - 6597/7532=1 Peak 3391 from cnoeabs.peaks (8.04, 4.50, 54.47 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 88 + HA LYS 88 OK 100 100 - 100 - 3.0=100 H GLN 50 - HA LYS 88 OK 41 100 - 41 - 3402/3.0=8, 3413/3.0=7...(15) H THR 8 - HA LYS 88 OK 17 87 - 19 - 3402/3.0=3, 3413/3.0=3...(7) Peak 3392 from cnoeabs.peaks (4.50, 4.50, 54.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 88 + HA LYS 88 OK 100 100 - 100 Peak 3393 from cnoeabs.peaks (1.39, 4.50, 54.47 ppm; 3.46 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LYS 88 + HA LYS 88 OK 100 100 - 100 - 3.0=100 HG3 LYS 84 + HA LYS 88 OK 46 96 - 48 - 1.8/3395=7, 2.9/3395=5...(24) HD3 LYS 84 - HA LYS 88 OK 41 92 - 45 - 1.8/3395=6, 2.9/3395=5...(17) HG3 LYS 31 - HA LYS 88 OK 33 91 - 36 - 870/3.0=6, 3.0/3394=4...(16) HG2 LYS 31 - HA LYS 88 OK 25 73 - 34 - 859/3.0=5, 3.0/3394=4...(15) HB3 LYS 52 - HA LYS 88 OK 16 100 - 16 - 7556/3.0=2, 3415/3.0=1...(6) HD3 LYS 58 - HA LYS 88 OK 15 77 - 20 - 1823/5.8=2, 1823/5.8=2...(7) HG LEU 17 - HA LYS 88 lone 7 99 - 7 - QB ALA 64 - HA LYS 88 lone 6 96 - 6 - QB ALA 47 - HA LYS 88 lone 4 65 - 5 - HG13 ILE 11 - HA LYS 88 lone 3 75 - 4 - HG LEU 70 - HA LYS 88 lone 3 65 - 4 - QB ALA 3 - HA LYS 88 lone 1 100 - 1 - Peak 3394 from cnoeabs.peaks (1.69, 4.50, 54.47 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 88 + HA LYS 88 OK 100 100 - 100 - 3.0=100 HB3 LYS 31 - HA LYS 88 OK 33 95 - 35 - 3405/3.0=5, 1.8/2812=3...(14) HB3 ARG 66 - HA LYS 88 OK 24 85 - 28 - 3405/3.0=4, 2.9/3396=3...(12) HB VAL 25 - HA LYS 88 OK 23 94 - 25 - 3414=5, 3405/3.0=3...(10) HG12 ILE 23 - HA LYS 88 OK 20 75 - 26 - 3405/3.0=3, 1.8/3395=3...(10) HB2 GLN 96 - HA LYS 88 OK 12 70 - 18 - 3405/3.0=2, 10136/3.9=2...(6) Peak 3395 from cnoeabs.peaks (1.20, 4.50, 54.47 ppm; 3.49 A): 3 out of 7 assignments used, quality = 0.98: * HG2 LYS 88 + HA LYS 88 OK 94 100 - 94 - 3.9=71, 1.8/3396=17...(31) HG2 LYS 84 + HA LYS 88 OK 47 99 - 48 - 1.8/3393=6, 3406/3.0=5...(20) HD2 LYS 84 + HA LYS 88 OK 45 100 - 45 - 1.8/3393=5, 3.0/9425=5...(17) HB2 LEU 12 - HA LYS 88 OK 25 96 - 26 - 3406/3.0=3, 3417/3.0=2...(11) HG13 ILE 23 - HA LYS 88 OK 19 73 - 26 - 1.8/3394=3, 3425=3...(11) HD3 LYS 52 - HA LYS 88 poor 10 59 - 16 - 3.0/9425=2, 3406/3.0=1 HB3 LEU 15 - HA LYS 88 lone 5 81 - 6 - Peak 3396 from cnoeabs.peaks (1.32, 4.50, 54.47 ppm; 3.55 A): 2 out of 6 assignments used, quality = 0.98: * HG3 LYS 88 + HA LYS 88 OK 95 100 - 95 - 3.9=74, 1.8/3425=15...(31) HG LEU 83 + HA LYS 88 OK 58 77 - 75 - 2.1/10071=19...(27) HG2 ARG 66 - HA LYS 88 OK 23 77 - 30 - 3407/3.0=4, 2.9/3394=3...(18) HB3 LYS 98 - HA LYS 88 lone 8 99 - 8 - 3407/3.0=1, 7559/3.0=1 QB ALA 93 - HA LYS 88 lone 7 99 - 7 - 3407/3.0=1, 7571/3.6=1 HB2 LYS 13 - HA LYS 88 lone 4 98 - 4 - Peak 3397 from cnoeabs.peaks (1.52, 4.50, 54.47 ppm; 4.08 A): 4 out of 10 assignments used, quality = 1.00: * HD2 LYS 88 + HA LYS 88 OK 94 100 - 94 - 5.4=43, 3.0/3396=17...(39) HD3 LYS 88 + HA LYS 88 OK 94 100 - 94 - 5.4=43, 3.0/3396=17...(39) HB3 LYS 84 + HA LYS 88 OK 57 100 - 57 - 3.0/3395=7, ~10053=6...(26) HB3 LEU 83 + HA LYS 88 OK 53 65 - 81 - 3.1/10071=21...(24) HG LEU 12 - HA LYS 88 OK 29 100 - 29 - 3.0/3395=4, 3408/3.0=3...(17) HB3 LYS 58 - HA LYS 88 OK 11 73 - 14 - ~8150=2, 3.6/3393=2...(6) QB ALA 73 - HA LYS 88 OK 10 100 - 10 - ~10053=2, 8494/10582=1 HB3 LEU 109 - HA LYS 88 poor 9 70 - 13 - 4.2/3401=2, ~1340=2 HG LEU 109 - HA LYS 88 lone 9 97 - 9 - 7561/3.0=1 HB3 LEU 51 - HA LYS 88 lone 3 63 - 5 - Peak 3398 from cnoeabs.peaks (1.52, 4.50, 54.47 ppm; 4.08 A): 4 out of 10 assignments used, quality = 1.00: HD2 LYS 88 + HA LYS 88 OK 94 100 - 94 - 5.4=43, 3.0/3396=17...(39) * HD3 LYS 88 + HA LYS 88 OK 94 100 - 94 - 5.4=43, 3.0/3396=17...(39) HB3 LYS 84 + HA LYS 88 OK 57 100 - 57 - 3.0/3395=7, ~10053=6...(26) HB3 LEU 83 + HA LYS 88 OK 53 65 - 81 - 3.1/10071=21...(24) HG LEU 12 - HA LYS 88 OK 29 100 - 29 - 3.0/3395=4, 3408/3.0=3...(17) HB3 LYS 58 - HA LYS 88 OK 11 73 - 14 - ~8150=2, 3.6/3393=2...(6) QB ALA 73 - HA LYS 88 OK 10 100 - 10 - ~10053=2, 8494/10582=1 HB3 LEU 109 - HA LYS 88 poor 9 70 - 13 - 4.2/3401=2, ~1340=2 HG LEU 109 - HA LYS 88 lone 9 97 - 9 - 7561/3.0=1 HB3 LEU 51 - HA LYS 88 lone 3 63 - 5 - Peak 3399 from cnoeabs.peaks (2.88, 4.50, 54.47 ppm; 6.00 A): 3 out of 7 assignments used, quality = 1.00: * HE2 LYS 88 + HA LYS 88 OK 100 100 - 100 - 5.8=100 HE3 LYS 88 + HA LYS 88 OK 100 100 - 100 - 5.8=100 HD3 ARG 66 + HA LYS 88 OK 45 85 - 53 - 3411/3.0=7, 2.8/3396=6...(17) HE2 LYS 58 - HA LYS 88 OK 33 96 - 34 - 3410/3.0=5, 3421/3.0=3...(17) HB3 ASN 78 - HA LYS 88 OK 12 88 - 14 - 3411/3.0=2, 3444/3.9=2...(6) HB2 ASN 78 - HA LYS 88 OK 10 65 - 15 - 3410/3.0=2, ~3411=2...(9) HB2 ASN 85 - HA LYS 88 lone 7 92 - 7 - Peak 3400 from cnoeabs.peaks (2.88, 4.50, 54.47 ppm; 6.00 A): 3 out of 6 assignments used, quality = 1.00: * HE3 LYS 88 + HA LYS 88 OK 100 100 - 100 - 5.8=100 HE2 LYS 88 + HA LYS 88 OK 100 100 - 100 - 5.8=100 HD3 ARG 66 + HA LYS 88 OK 48 91 - 53 - 3411/3.0=7, 2.8/3396=6...(17) HE2 LYS 58 - HA LYS 88 OK 31 92 - 34 - 3410/3.0=5, 3421/3.0=3...(17) HB3 ASN 78 - HA LYS 88 OK 13 93 - 14 - 3411/3.0=2, 3444/3.9=2...(6) HB2 ASN 85 - HA LYS 88 lone 7 96 - 7 - Peak 3401 from cnoeabs.peaks (8.32, 4.50, 54.47 ppm; 3.37 A): 3 out of 3 assignments used, quality = 0.94: * H GLN 89 + HA LYS 88 OK 92 100 - 92 - 3.6=84, 3423/3.0=11...(16) H ILE 77 + HA LYS 88 OK 18 88 - 20 - 3423/3.0=4, 3412/3.0=4...(8) H GLU 110 + HA LYS 88 OK 11 73 - 15 - 3423/3.0=2, 3412/3.0=2...(6) Peak 3402 from cnoeabs.peaks (8.04, 1.39, 35.33 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.99: * H LYS 88 + HB2 LYS 88 OK 98 100 - 98 - 3.9=91, 3413/1.8=22...(16) H GLN 50 + HB2 LYS 88 OK 47 100 - 47 - 3413/1.8=10, 3435/3.0=8...(15) H THR 8 - HB2 LYS 88 OK 17 87 - 19 - 3413/1.8=4, 3391/3.0=3...(8) Peak 3403 from cnoeabs.peaks (4.50, 1.39, 35.33 ppm; 3.68 A): 2 out of 11 assignments used, quality = 1.00: * HA LYS 88 + HB2 LYS 88 OK 100 100 - 100 - 3.0=100 HA GLN 89 + HB2 LYS 88 OK 69 100 - 70 - 3414/1.8=10, ~3401=9...(26) HA GLN 19 - HB2 LYS 88 OK 16 100 - 16 - 3414/1.8=2, 3436/3.0=2...(6) HA ASN 68 - HB2 LYS 88 OK 11 99 - 11 - 3.0/9760=1, 3414/1.8=1 HA TRP 60 - HB2 LYS 88 lone 9 98 - 9 - 3490/4.4=1, 3414/1.8=1 HA PRO 100 - HB2 LYS 88 lone 8 100 - 7 - 3414/1.8=1 HA ALA 45 - HB2 LYS 88 lone 4 97 - 4 - HA TYR 39 - HB2 LYS 88 lone 4 84 - 5 - HA SER 9 - HB2 LYS 88 lone 3 79 - 4 - HA SER 4 - HB2 LYS 88 lone 3 100 - 3 - HA SER 107 - HB2 LYS 88 lone 3 95 - 3 - Peak 3404 from cnoeabs.peaks (1.39, 1.39, 35.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 88 + HB2 LYS 88 OK 100 100 - 100 Peak 3405 from cnoeabs.peaks (1.69, 1.39, 35.33 ppm; 2.81 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 88 + HB2 LYS 88 OK 100 100 - 100 - 1.8=100 HB3 LYS 31 - HB2 LYS 88 OK 32 95 - 34 - 850=5, 3394/3.0=3...(14) HB3 ARG 66 - HB2 LYS 88 OK 24 85 - 28 - 2.9/3407=3, 3438/3.0=2...(9) HB VAL 25 - HB2 LYS 88 OK 20 94 - 22 - 3415=3, 3438/3.0=2...(9) HG12 ILE 23 - HB2 LYS 88 OK 18 75 - 25 - 3438/3.0=2, 1.8/3406=2...(8) HB2 GLN 96 - HB2 LYS 88 OK 12 70 - 17 - 3.0/10061=2, ~10137=2...(5) Peak 3406 from cnoeabs.peaks (1.20, 1.39, 35.33 ppm; 3.47 A): 3 out of 7 assignments used, quality = 1.00: * HG2 LYS 88 + HB2 LYS 88 OK 100 100 - 100 - 3.0=100 HG2 LYS 84 + HB2 LYS 88 OK 55 99 - 56 - 3439/3.0=6, 3417/1.8=5...(37) HD2 LYS 84 + HB2 LYS 88 OK 50 100 - 51 - 3439/3.0=5, 3417/1.8=5...(29) HB2 LEU 12 - HB2 LYS 88 OK 34 96 - 36 - 3417/1.8=3, 3439/3.0=3...(15) HG13 ILE 23 - HB2 LYS 88 OK 25 73 - 34 - 1.8/3405=4, 3439/3.0=3...(17) HD3 LYS 52 - HB2 LYS 88 OK 15 59 - 26 - 1.8/1553=2, 2.9/1531=2...(10) HB3 LEU 15 - HB2 LYS 88 lone 7 81 - 8 - Peak 3407 from cnoeabs.peaks (1.32, 1.39, 35.33 ppm; 3.14 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 88 + HB2 LYS 88 OK 100 100 - 100 - 3.0=100 HG LEU 83 + HB2 LYS 88 OK 60 77 - 78 - 2.1/10072=20, ~10073=12...(34) HG2 ARG 66 - HB2 LYS 88 OK 27 77 - 35 - 3418/1.8=4, 2.9/3405=3...(17) HB3 LYS 98 - HB2 LYS 88 lone 9 99 - 9 - 3418/1.8=1 QB ALA 93 - HB2 LYS 88 lone 8 99 - 7 - 3418/1.8=1 HB2 LYS 13 - HB2 LYS 88 lone 4 98 - 4 - Peak 3408 from cnoeabs.peaks (1.52, 1.39, 35.33 ppm; 3.58 A): 4 out of 10 assignments used, quality = 1.00: * HD2 LYS 88 + HB2 LYS 88 OK 99 100 - 99 - 3.7=89, 3.0/3437=15...(48) HD3 LYS 88 + HB2 LYS 88 OK 99 100 - 99 - 3.7=89, 3.0/3437=15...(48) HB3 LEU 83 + HB2 LYS 88 OK 52 65 - 80 - 3.1/10072=20, ~10073=11...(33) HB3 LYS 84 + HB2 LYS 88 OK 47 100 - 47 - 3.0/3406=5, 3.8/3406=4...(24) HG LEU 12 - HB2 LYS 88 OK 31 100 - 31 - 3.0/3406=3, 3.0/10077=3...(16) HB3 LYS 58 - HB2 LYS 88 OK 12 73 - 16 - ~8150=2, 3.0/1789=2...(7) HG LEU 109 - HB2 LYS 88 lone 9 97 - 9 - QB ALA 73 - HB2 LYS 88 lone 8 100 - 8 - HB3 LEU 109 - HB2 LYS 88 poor 7 70 - 10 - 4.2/3412=2 HB3 LEU 51 - HB2 LYS 88 lone 4 63 - 6 - 4.2/6646=2 Peak 3409 from cnoeabs.peaks (1.52, 1.39, 35.33 ppm; 3.58 A): 4 out of 10 assignments used, quality = 1.00: HD2 LYS 88 + HB2 LYS 88 OK 99 100 - 99 - 3.7=89, 3.0/3437=15...(48) * HD3 LYS 88 + HB2 LYS 88 OK 99 100 - 99 - 3.7=89, 3.0/3437=15...(48) HB3 LEU 83 + HB2 LYS 88 OK 52 65 - 80 - 3.1/10072=20, ~10073=11...(33) HB3 LYS 84 + HB2 LYS 88 OK 47 100 - 47 - 3.0/3406=5, 3.8/3406=4...(24) HG LEU 12 - HB2 LYS 88 OK 31 100 - 31 - 3.0/3406=3, 3.0/10077=3...(16) HB3 LYS 58 - HB2 LYS 88 OK 12 73 - 16 - ~8150=2, 3.0/1789=2...(7) HG LEU 109 - HB2 LYS 88 lone 9 97 - 9 - QB ALA 73 - HB2 LYS 88 lone 8 100 - 8 - HB3 LEU 109 - HB2 LYS 88 poor 7 70 - 10 - 4.2/3412=2 HB3 LEU 51 - HB2 LYS 88 lone 4 63 - 6 - 4.2/6646=2 Peak 3410 from cnoeabs.peaks (2.88, 1.39, 35.33 ppm; 5.08 A): 3 out of 7 assignments used, quality = 1.00: * HE2 LYS 88 + HB2 LYS 88 OK 100 100 - 100 - 4.8=100 HE3 LYS 88 + HB2 LYS 88 OK 100 100 - 100 - 4.8=100 HD3 ARG 66 + HB2 LYS 88 OK 48 85 - 56 - 2.8/3407=6, 3.4/3405=5...(24) HE2 LYS 58 - HB2 LYS 88 OK 34 96 - 36 - 3421/1.8=3, 3443/3.0=3...(21) HB3 ASN 78 - HB2 LYS 88 OK 13 88 - 15 - 3444/3.0=2, 3422/1.8=1...(6) HB2 ASN 78 - HB2 LYS 88 OK 12 65 - 17 - ~10679=1, 2481/4.8=1...(8) HB2 ASN 85 - HB2 LYS 88 lone 6 92 - 6 - Peak 3411 from cnoeabs.peaks (2.88, 1.39, 35.33 ppm; 5.08 A): 3 out of 6 assignments used, quality = 1.00: * HE3 LYS 88 + HB2 LYS 88 OK 100 100 - 100 - 4.8=100 HE2 LYS 88 + HB2 LYS 88 OK 100 100 - 100 - 4.8=100 HD3 ARG 66 + HB2 LYS 88 OK 51 91 - 56 - 2.8/3407=6, 3.4/3405=5...(24) HE2 LYS 58 - HB2 LYS 88 OK 33 92 - 36 - 3421/1.8=3, 3443/3.0=3...(21) HB3 ASN 78 - HB2 LYS 88 OK 14 93 - 15 - 3444/3.0=2, 3422/1.8=1...(6) HB2 ASN 85 - HB2 LYS 88 lone 6 96 - 6 - Peak 3412 from cnoeabs.peaks (8.32, 1.39, 35.33 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 89 + HB2 LYS 88 OK 100 100 - 100 - 4.4=100 H ILE 77 - HB2 LYS 88 OK 38 88 - 43 - 3423/1.8=8, 3445/3.0=8...(10) H GLU 110 - HB2 LYS 88 OK 25 73 - 34 - 3423/1.8=6, 3445/3.0=5...(10) Peak 3413 from cnoeabs.peaks (8.04, 1.69, 35.33 ppm; 3.55 A): 2 out of 6 assignments used, quality = 0.95: * H LYS 88 + HB3 LYS 88 OK 91 100 - 91 - 3.9=73, 3402/1.8=20...(16) H GLN 50 + HB3 LYS 88 OK 41 100 - 41 - 3402/1.8=9, 3435/3.0=7...(13) H LYS 88 - HB VAL 25 OK 17 93 - 18 - 7557=4, 3.0/3394=3...(6) H THR 8 - HB3 LYS 88 OK 15 87 - 17 - 3402/1.8=4, 3391/3.0=3...(5) H GLN 50 - HB VAL 25 lone 4 93 - 4 - H THR 8 - HB VAL 25 lone 2 76 - 2 - Peak 3414 from cnoeabs.peaks (4.50, 1.69, 35.33 ppm; 3.28 A): 2 out of 22 assignments used, quality = 1.00: * HA LYS 88 + HB3 LYS 88 OK 100 100 - 100 - 3.0=100 HA GLN 89 + HB3 LYS 88 OK 58 100 - 59 - 2.9/3423=11, 3403/1.8=9...(23) HA LYS 88 - HB VAL 25 OK 23 93 - 24 - 3394=5, 3.0/3405=3...(9) HA GLN 19 - HB3 LYS 88 OK 13 100 - 13 - 3403/1.8=2, 3436/3.0=2...(4) HA PRO 100 - HB VAL 25 lone 8 93 - 8 - 10184/3.0=2, 4.8/666=2, ~8583=2 HA ASN 68 - HB3 LYS 88 lone 7 99 - 7 - 3403/1.8=1 HA PRO 100 - HB3 LYS 88 lone 6 100 - 6 - HA TRP 60 - HB3 LYS 88 lone 6 98 - 6 - 3403/1.8=1 HA GLN 89 - HB VAL 25 lone 5 93 - 6 - 2.9/3423=2 HA ALA 45 - HB3 LYS 88 lone 4 97 - 4 - HA TYR 39 - HB3 LYS 88 lone 3 84 - 4 - HA SER 4 - HB3 LYS 88 lone 3 100 - 2 - HA ALA 45 - HB VAL 25 lone 3 88 - 3 - HA SER 9 - HB3 LYS 88 lone 2 79 - 3 - HA TYR 39 - HB VAL 25 lone 2 74 - 3 - HA SER 107 - HB3 LYS 88 lone 2 95 - 2 - HA GLN 19 - HB VAL 25 lone 1 93 - 2 - HA SER 9 - HB VAL 25 lone 1 69 - 2 - HA ASN 68 - HB VAL 25 lone 1 90 - 1 - HA SER 107 - HB VAL 25 lone 1 85 - 1 - HA TRP 60 - HB VAL 25 lone 1 89 - 1 - HA SER 4 - HB VAL 25 lone 1 92 - 1 - Peak 3415 from cnoeabs.peaks (1.39, 1.69, 35.33 ppm; 2.65 A): 1 out of 26 assignments used, quality = 1.00: * HB2 LYS 88 + HB3 LYS 88 OK 100 100 - 100 - 1.8=100 HG3 LYS 84 - HB3 LYS 88 OK 33 96 - 35 - 1.8/3417=3, 3437/3.0=3...(15) HG3 LYS 31 - HB3 LYS 88 OK 32 91 - 35 - 870=7, 1.8/859=6...(13) HD3 LYS 84 - HB3 LYS 88 OK 29 92 - 31 - 1.8/3417=3, 3437/3.0=3...(11) HG2 LYS 31 - HB3 LYS 88 OK 24 73 - 33 - 1.8/870=6, 859=5...(13) HB2 LYS 88 - HB VAL 25 OK 19 93 - 20 - 3405=4, 3.0/3438=2...(7) HB3 LYS 52 - HB3 LYS 88 OK 14 100 - 14 - 3437/3.0=1 HD3 LYS 58 - HB3 LYS 88 OK 13 77 - 17 - 1823/4.8=1, 1823/4.8=1...(4) HB3 LYS 52 - HB VAL 25 lone 8 93 - 9 - HG LEU 17 - HB3 LYS 88 lone 6 99 - 6 - HG13 ILE 11 - HB VAL 25 lone 6 65 - 9 - 177/4.4=1, 8945/2.1=1 QB ALA 64 - HB3 LYS 88 lone 5 96 - 5 - HG3 LYS 84 - HB VAL 25 lone 4 86 - 5 - QB ALA 47 - HB VAL 25 lone 3 56 - 6 - 8312/3.0=1 HG3 LYS 31 - HB VAL 25 lone 3 81 - 4 - HG LEU 70 - HB VAL 25 lone 3 56 - 6 - ~10428=1 HD3 LYS 58 - HB VAL 25 lone 3 67 - 5 - HD3 LYS 84 - HB VAL 25 lone 3 82 - 4 - HG LEU 17 - HB VAL 25 lone 3 92 - 3 - HG13 ILE 11 - HB3 LYS 88 lone 3 75 - 4 - QB ALA 64 - HB VAL 25 lone 3 86 - 3 - HG2 LYS 31 - HB VAL 25 lone 2 63 - 4 - QB ALA 47 - HB3 LYS 88 lone 2 65 - 3 - HG LEU 70 - HB3 LYS 88 lone 2 65 - 3 - QB ALA 3 - HB3 LYS 88 lone 1 100 - 1 - QB ALA 3 - HB VAL 25 lone 0 92 - 0 - Peak 3416 from cnoeabs.peaks (1.69, 1.69, 35.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 88 + HB3 LYS 88 OK 100 100 - 100 HB VAL 25 + HB VAL 25 OK 84 84 - 100 Peak 3417 from cnoeabs.peaks (1.20, 1.69, 35.33 ppm; 3.09 A): 2 out of 14 assignments used, quality = 1.00: * HG2 LYS 88 + HB3 LYS 88 OK 100 100 - 100 - 3.0=100 HG2 LYS 84 + HB3 LYS 88 OK 47 99 - 47 - 3406/1.8=6, 3439/3.0=5...(21) HD2 LYS 84 - HB3 LYS 88 OK 44 100 - 44 - 3406/1.8=5, 3439/3.0=4...(20) HB2 LEU 12 - HB3 LYS 88 OK 28 96 - 29 - 3406/1.8=3, 3439/3.0=3...(13) HB2 LEU 12 - HB VAL 25 OK 25 86 - 29 - ~10292=4, 206/2.1=2...(12) HG2 LYS 88 - HB VAL 25 OK 23 93 - 25 - 3427=4, 1.8/3438=4...(10) HG13 ILE 23 - HB3 LYS 88 OK 21 73 - 28 - 3406/1.8=3, 3439/3.0=2...(12) HB3 LEU 15 - HB VAL 25 OK 17 70 - 24 - 1.8/669=3, 382/2.1=3...(13) HG13 ILE 23 - HB VAL 25 OK 11 63 - 17 - 3.0/615=2, 639=2, ~679=2...(8) HD3 LYS 52 - HB3 LYS 88 OK 11 59 - 18 - 3406/1.8=2, ~1553=1, 3.0/914=1 HD3 LYS 52 - HB VAL 25 poor 7 51 - 13 - ~8154=1 HG2 LYS 84 - HB VAL 25 lone 6 91 - 6 - HB3 LEU 15 - HB3 LYS 88 lone 6 81 - 7 - HD2 LYS 84 - HB VAL 25 lone 5 93 - 6 - Peak 3418 from cnoeabs.peaks (1.32, 1.69, 35.33 ppm; 2.96 A): 2 out of 12 assignments used, quality = 1.00: * HG3 LYS 88 + HB3 LYS 88 OK 99 100 - 99 - 3.0=99 HG LEU 83 + HB3 LYS 88 OK 54 77 - 70 - 2.1/10073=18, ~10072=11...(28) HG2 ARG 66 - HB3 LYS 88 OK 25 77 - 32 - 3407/1.8=4, 3429/3.0=2...(15) HG3 LYS 88 - HB VAL 25 OK 22 93 - 23 - 3438=4, 1.8/3427=3...(6) HB3 LYS 98 - HB VAL 25 poor 10 90 - 11 - HG2 ARG 66 - HB VAL 25 poor 9 67 - 14 - 4.6/8970=1, 1.8/2064=1...(4) HB3 LYS 98 - HB3 LYS 88 lone 8 99 - 8 - 3407/1.8=1 QB ALA 93 - HB3 LYS 88 lone 7 99 - 6 - 3407/1.8=1 HG LEU 83 - HB VAL 25 lone 4 67 - 6 - 2.1/10073=2 HB2 LYS 13 - HB3 LYS 88 lone 4 98 - 4 - HB2 LYS 13 - HB VAL 25 lone 3 89 - 4 - QB ALA 93 - HB VAL 25 lone 1 91 - 1 - Peak 3419 from cnoeabs.peaks (1.52, 1.69, 35.33 ppm; 3.19 A): 2 out of 20 assignments used, quality = 1.00: * HD2 LYS 88 + HB3 LYS 88 OK 94 100 - 94 - 3.7=63, 3.0/3418=11...(46) HD3 LYS 88 + HB3 LYS 88 OK 94 100 - 94 - 3.7=63, 3.0/3418=11...(46) HB3 LEU 83 - HB3 LYS 88 OK 44 65 - 67 - 3.1/10073=16, ~10072=9...(29) HB3 LYS 84 - HB3 LYS 88 OK 41 100 - 41 - 3409/1.8=4, 3.0/3417=3...(18) HG LEU 12 - HB VAL 25 OK 26 92 - 28 - 8944/2.1=4, ~8074=3...(13) HG LEU 12 - HB3 LYS 88 OK 25 100 - 25 - 3409/1.8=2, 3.0/3417=2...(12) HD2 LYS 88 - HB VAL 25 OK 21 93 - 23 - 8944/2.1=3, 3.0/3438=3...(11) HD3 LYS 88 - HB VAL 25 OK 21 93 - 23 - 8944/2.1=3, 3.0/3438=3...(11) HB3 LEU 51 - HB VAL 25 poor 9 54 - 17 - ~10427=2, ~10911=2...(7) QB ALA 73 - HB VAL 25 lone 9 93 - 10 - 8944/2.1=2, 8492/2.1=1, ~8953=1 HB3 LYS 58 - HB3 LYS 88 poor 9 73 - 12 - 1.8/8150=2, ~1767=1 HB3 LYS 84 - HB VAL 25 lone 8 93 - 9 - 8944/2.1=1 HG LEU 109 - HB3 LYS 88 lone 7 97 - 7 - HG LEU 109 - HB VAL 25 lone 6 88 - 7 - 8944/2.1=1 HB3 LEU 109 - HB3 LYS 88 lone 6 70 - 8 - 4.2/3423=2 QB ALA 73 - HB3 LYS 88 lone 6 100 - 6 - HB3 LEU 109 - HB VAL 25 lone 5 60 - 8 - HB3 LYS 58 - HB VAL 25 lone 4 63 - 7 - ~8947=2, 8944/2.1=1, 1.8/8150=1 HB3 LEU 83 - HB VAL 25 lone 4 56 - 7 - 3.1/10073=2 HB3 LEU 51 - HB3 LYS 88 lone 2 63 - 3 - Peak 3420 from cnoeabs.peaks (1.52, 1.69, 35.33 ppm; 3.19 A): 2 out of 20 assignments used, quality = 1.00: HD2 LYS 88 + HB3 LYS 88 OK 94 100 - 94 - 3.7=63, 3.0/3418=11...(46) * HD3 LYS 88 + HB3 LYS 88 OK 94 100 - 94 - 3.7=63, 3.0/3418=11...(46) HB3 LEU 83 - HB3 LYS 88 OK 44 65 - 67 - 3.1/10073=16, ~10072=9...(29) HB3 LYS 84 - HB3 LYS 88 OK 41 100 - 41 - 3409/1.8=4, 3.0/3417=3...(18) HG LEU 12 - HB VAL 25 OK 26 92 - 28 - 8944/2.1=4, ~8074=3...(13) HG LEU 12 - HB3 LYS 88 OK 25 100 - 25 - 3409/1.8=2, 3.0/3417=2...(12) HD2 LYS 88 - HB VAL 25 OK 21 93 - 23 - 8944/2.1=3, 3.0/3438=3...(11) HD3 LYS 88 - HB VAL 25 OK 21 93 - 23 - 8944/2.1=3, 3.0/3438=3...(11) HB3 LEU 51 - HB VAL 25 poor 9 54 - 17 - ~10427=2, ~10911=2...(7) QB ALA 73 - HB VAL 25 lone 9 93 - 10 - 8944/2.1=2, 8492/2.1=1, ~8953=1 HB3 LYS 58 - HB3 LYS 88 poor 9 73 - 12 - 1.8/8150=2, ~1767=1 HB3 LYS 84 - HB VAL 25 lone 8 93 - 9 - 8944/2.1=1 HG LEU 109 - HB3 LYS 88 lone 7 97 - 7 - HG LEU 109 - HB VAL 25 lone 6 88 - 7 - 8944/2.1=1 HB3 LEU 109 - HB3 LYS 88 lone 6 70 - 8 - 4.2/3423=2 QB ALA 73 - HB3 LYS 88 lone 6 100 - 6 - HB3 LEU 109 - HB VAL 25 lone 5 60 - 8 - HB3 LYS 58 - HB VAL 25 lone 4 63 - 7 - ~8947=2, 8944/2.1=1, 1.8/8150=1 HB3 LEU 83 - HB VAL 25 lone 4 56 - 7 - 3.1/10073=2 HB3 LEU 51 - HB3 LYS 88 lone 2 63 - 3 - Peak 3421 from cnoeabs.peaks (2.88, 1.69, 35.33 ppm; 4.41 A): 2 out of 14 assignments used, quality = 1.00: * HE2 LYS 88 + HB3 LYS 88 OK 99 100 - 99 - 4.8=76, 3444/3.0=16...(40) HE3 LYS 88 + HB3 LYS 88 OK 99 100 - 99 - 4.8=76, 3444/3.0=16...(40) HD3 ARG 66 - HB3 LYS 88 OK 42 85 - 50 - 3411/1.8=5, 2.8/3418=5...(23) HE2 LYS 88 - HB VAL 25 OK 28 93 - 30 - 3.8/3438=4, 9557/2.1=3...(12) HE2 LYS 58 - HB3 LYS 88 OK 28 96 - 29 - 3410/1.8=3, 3443/3.0=3...(13) HE3 LYS 88 - HB VAL 25 OK 28 93 - 30 - 3.8/3438=4, 3.8/3427=3...(12) HD3 ARG 66 - HB VAL 25 OK 21 75 - 28 - ~8154=3, 2082=3...(12) HE2 LYS 58 - HB VAL 25 OK 15 86 - 18 - 9557/2.1=4, ~9555=4...(5) HB3 ASN 78 - HB3 LYS 88 OK 11 88 - 12 - 3411/1.8=1, 3444/3.0=1 HB2 ASN 78 - HB3 LYS 88 poor 10 65 - 14 - 3410/1.8=1, ~3411=1...(4) HB3 ASN 78 - HB VAL 25 poor 9 78 - 12 - ~9990=2, 9991/2.1=2...(5) HB2 ASN 78 - HB VAL 25 lone 5 56 - 10 - ~8515=2, 9990/2.1=2...(4) HB2 ASN 85 - HB3 LYS 88 lone 5 92 - 5 - HB2 ASN 85 - HB VAL 25 lone 1 82 - 2 - Peak 3422 from cnoeabs.peaks (2.88, 1.69, 35.33 ppm; 4.41 A): 3 out of 12 assignments used, quality = 1.00: * HE3 LYS 88 + HB3 LYS 88 OK 99 100 - 99 - 4.8=76, 3444/3.0=16...(40) HE2 LYS 88 + HB3 LYS 88 OK 99 100 - 99 - 4.8=76, 3444/3.0=16...(40) HD3 ARG 66 + HB3 LYS 88 OK 45 91 - 50 - 3411/1.8=5, 2082=5...(23) HE3 LYS 88 - HB VAL 25 OK 28 93 - 30 - 3.8/3438=4, 3.8/3427=3...(12) HE2 LYS 88 - HB VAL 25 OK 28 93 - 30 - 3.8/3438=4, 3.8/3427=3...(12) HE2 LYS 58 - HB3 LYS 88 OK 27 92 - 29 - 3410/1.8=3, 3443/3.0=3...(13) HD3 ARG 66 - HB VAL 25 OK 22 81 - 28 - ~8154=3, 2082=3...(12) HE2 LYS 58 - HB VAL 25 OK 14 82 - 18 - 9557/2.1=4, ~9555=4...(5) HB3 ASN 78 - HB3 LYS 88 OK 11 93 - 12 - 3411/1.8=1, 3444/3.0=1 HB3 ASN 78 - HB VAL 25 OK 10 83 - 12 - 9991/2.1=2, ~9990=2...(5) HB2 ASN 85 - HB3 LYS 88 lone 5 96 - 5 - HB2 ASN 85 - HB VAL 25 lone 2 86 - 2 - Peak 3423 from cnoeabs.peaks (8.32, 1.69, 35.33 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.95: * H GLN 89 + HB3 LYS 88 OK 95 100 - 95 - 4.4=82, 3401/3.0=28...(14) H ILE 77 - HB3 LYS 88 OK 31 88 - 35 - 3412/1.8=7, 3445/3.0=6...(10) H GLU 110 - HB3 LYS 88 OK 21 73 - 28 - 3412/1.8=5, 7569=4...(10) H GLN 89 - HB VAL 25 OK 16 93 - 17 - 7569=4, 3.6/3394=3...(4) H ILE 77 - HB VAL 25 lone 7 78 - 9 - 4.4/10087=1, 4.2/8150=1 H GLU 110 - HB VAL 25 lone 3 63 - 5 - Peak 3424 from cnoeabs.peaks (8.04, 1.20, 24.94 ppm; 4.11 A): 2 out of 6 assignments used, quality = 0.96: * H LYS 88 + HG2 LYS 88 OK 93 100 - 93 - 4.9=58, 3435/1.8=24...(20) H GLN 50 + HG2 LYS 88 OK 48 100 - 48 - 3435/1.8=12, 3402/3.0=9...(14) H THR 8 - HG2 LYS 88 OK 18 87 - 20 - 3435/1.8=4, 3402/3.0=4...(9) H LYS 88 - HG13 ILE 23 OK 12 45 - 26 - 7558=4, 7557/1.8=4...(10) H GLN 50 - HG13 ILE 23 lone 3 45 - 6 - H THR 8 - HG13 ILE 23 lone 1 34 - 3 - Peak 3425 from cnoeabs.peaks (4.50, 1.20, 24.94 ppm; 3.51 A): 2 out of 22 assignments used, quality = 0.98: * HA LYS 88 + HG2 LYS 88 OK 94 100 - 94 - 3.9=72, 3396/1.8=17...(30) HA GLN 89 + HG2 LYS 88 OK 61 100 - 62 - 3436/1.8=10, 2.9/3434=10...(22) HA GLN 19 - HG2 LYS 88 OK 14 100 - 14 - 3436/1.8=2, 3403/3.0=2 HA LYS 88 - HG13 ILE 23 OK 12 45 - 26 - 3395=4, 3394/1.8=4...(11) HA ASN 68 - HG2 LYS 88 lone 7 99 - 7 - 3436/1.8=1, 3403/3.0=1 HA TRP 60 - HG2 LYS 88 lone 6 98 - 6 - 3436/1.8=1, 3403/3.0=1 HA PRO 100 - HG2 LYS 88 lone 6 100 - 6 - 3436/1.8=1 HA TYR 39 - HG13 ILE 23 poor 4 32 - 12 - 10354/4.9=7, 3.6/8905=3 HA ALA 45 - HG2 LYS 88 lone 3 97 - 3 - HA GLN 89 - HG13 ILE 23 lone 3 45 - 7 - 2.9/7570=1 HA SER 4 - HG2 LYS 88 lone 3 100 - 3 - HA TYR 39 - HG2 LYS 88 lone 3 84 - 3 - HA SER 9 - HG2 LYS 88 lone 2 79 - 3 - HA SER 107 - HG2 LYS 88 lone 2 95 - 2 - HA ASN 68 - HG13 ILE 23 lone 2 43 - 4 - HA SER 9 - HG13 ILE 23 lone 1 30 - 3 - HA TRP 60 - HG13 ILE 23 lone 1 42 - 2 - HA GLN 19 - HG13 ILE 23 lone 1 45 - 1 - HA PRO 100 - HG13 ILE 23 lone 0 45 - 1 - HA SER 4 - HG13 ILE 23 lone 0 44 - 1 - HA ALA 45 - HG13 ILE 23 lone 0 41 - 1 - HA SER 107 - HG13 ILE 23 lone 0 39 - 1 - Peak 3426 from cnoeabs.peaks (1.39, 1.20, 24.94 ppm; 2.91 A): 1 out of 26 assignments used, quality = 0.98: * HB2 LYS 88 + HG2 LYS 88 OK 98 100 - 98 - 3.0=94, 3437/1.8=15...(31) HG3 LYS 84 - HG2 LYS 88 OK 41 96 - 43 - 3437/1.8=6, 3255=4...(18) HD3 LYS 84 - HG2 LYS 88 OK 35 92 - 38 - 3437/1.8=5, 3255=3...(15) HG3 LYS 31 - HG2 LYS 88 OK 24 91 - 27 - 870/3.0=5, 3437/1.8=3...(9) HG2 LYS 31 - HG2 LYS 88 OK 18 73 - 25 - 859/3.0=4, ~870=3...(9) HD3 LYS 58 - HG2 LYS 88 OK 16 77 - 21 - 1823/3.8=2, 1823/3.8=2...(5) HB3 LYS 52 - HG2 LYS 88 OK 15 100 - 15 - 3437/1.8=2, ~10076=1, 3415/3.0=1 HB2 LYS 88 - HG13 ILE 23 OK 11 45 - 25 - 3405/1.8=3, 3406=3...(8) HB3 LYS 52 - HG13 ILE 23 poor 10 45 - 22 - ~8144=3, ~8932=2...(4) HG LEU 17 - HG2 LYS 88 lone 7 99 - 7 - HG3 LYS 84 - HG13 ILE 23 poor 7 40 - 18 - ~11180=2, ~11183=2...(4) HG13 ILE 11 - HG13 ILE 23 poor 5 28 - 17 - ~189=2, 183/2.1=2...(7) QB ALA 64 - HG2 LYS 88 lone 4 96 - 5 - HD3 LYS 84 - HG13 ILE 23 poor 4 37 - 12 - ~11183=1 QB ALA 64 - HG13 ILE 23 lone 3 40 - 8 - ~9689=1, 8406/3.0=1, 8407/3.2=1 HG13 ILE 11 - HG2 LYS 88 lone 3 75 - 4 - HG LEU 70 - HG13 ILE 23 poor 3 23 - 12 - ~8935=4, ~10485=2 QB ALA 47 - HG13 ILE 23 poor 2 23 - 11 - 8303/2.1=3, 8305=3, 9284/4.9=2 HG LEU 70 - HG2 LYS 88 lone 2 65 - 3 - QB ALA 47 - HG2 LYS 88 lone 2 65 - 3 - HG LEU 17 - HG13 ILE 23 lone 1 44 - 3 - QB ALA 3 - HG2 LYS 88 lone 1 100 - 1 - HD3 LYS 58 - HG13 ILE 23 lone 1 29 - 3 - HG3 LYS 31 - HG13 ILE 23 lone 1 36 - 2 - HG2 LYS 31 - HG13 ILE 23 lone 0 27 - 1 - QB ALA 3 - HG13 ILE 23 lone 0 44 - 0 - Peak 3427 from cnoeabs.peaks (1.69, 1.20, 24.94 ppm; 3.03 A): 1 out of 12 assignments used, quality = 1.00: * HB3 LYS 88 + HG2 LYS 88 OK 100 100 - 100 - 3.0=100 HG12 ILE 23 - HG13 ILE 23 OK 28 28 - 100 - 1.8=100 HB3 ARG 66 - HG2 LYS 88 OK 27 85 - 31 - 3438/1.8=4, 3405/3.0=3...(10) HB3 LYS 31 - HG2 LYS 88 OK 26 95 - 28 - 3405/3.0=4, 3438/1.8=4...(11) HG12 ILE 23 - HG2 LYS 88 OK 23 75 - 30 - 3438/1.8=4, 3405/3.0=2...(11) HB VAL 25 - HG2 LYS 88 OK 22 94 - 23 - 3438/1.8=3, 3417=3...(9) HB2 GLN 96 - HG2 LYS 88 OK 14 70 - 20 - 3438/1.8=2, ~10137=2...(5) HB3 LYS 88 - HG13 ILE 23 OK 12 45 - 26 - 3417=3, 1.8/3406=2...(10) HB VAL 25 - HG13 ILE 23 poor 6 39 - 15 - 3417=1, 10320/3.2=1...(8) HB3 ARG 66 - HG13 ILE 23 poor 5 33 - 14 - 647/2.1=1 HB2 GLN 96 - HG13 ILE 23 lone 1 25 - 4 - HB3 LYS 31 - HG13 ILE 23 lone 1 39 - 2 - Peak 3428 from cnoeabs.peaks (1.20, 1.20, 24.94 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 88 + HG2 LYS 88 OK 100 100 - 100 HG13 ILE 23 - HG13 ILE 23 OK 27 27 - 100 Peak 3429 from cnoeabs.peaks (1.32, 1.20, 24.94 ppm; 2.44 A): 1 out of 12 assignments used, quality = 1.00: * HG3 LYS 88 + HG2 LYS 88 OK 100 100 - 100 - 1.8=100 HG LEU 83 - HG2 LYS 88 OK 37 77 - 48 - ~10075=6, 2.1/10074=5...(24) HG2 ARG 66 - HG2 LYS 88 OK 15 77 - 20 - 3407/3.0=2, 3418/3.0=2...(6) HG3 LYS 88 - HG13 ILE 23 OK 10 45 - 22 - 3439=4, 3438/1.8=2...(6) HG LEU 83 - HG13 ILE 23 poor 6 29 - 19 - 2.1/10563=2, ~8546=2...(10) HB3 LYS 98 - HG2 LYS 88 lone 5 99 - 5 - QB ALA 93 - HG2 LYS 88 lone 4 99 - 4 - HB2 LYS 13 - HG2 LYS 88 lone 2 98 - 2 - HG2 ARG 66 - HG13 ILE 23 lone 2 29 - 8 - HB3 LYS 98 - HG13 ILE 23 lone 1 43 - 2 - QB ALA 93 - HG13 ILE 23 lone 0 43 - 0 - HB2 LYS 13 - HG13 ILE 23 lone 0 42 - 0 - Peak 3430 from cnoeabs.peaks (1.52, 1.20, 24.94 ppm; 2.94 A): 2 out of 20 assignments used, quality = 1.00: * HD2 LYS 88 + HG2 LYS 88 OK 99 100 - 99 - 3.0=97, 3441/1.8=11...(45) HD3 LYS 88 + HG2 LYS 88 OK 99 100 - 99 - 3.0=97, 3441/1.8=11...(45) HB3 LEU 83 - HG2 LYS 88 OK 37 65 - 57 - ~10075=7, 3.1/10074=6...(26) HB3 LYS 84 - HG2 LYS 88 OK 35 100 - 35 - 3442/1.8=4, 3.0/3426=3...(16) HG LEU 12 - HG2 LYS 88 OK 26 100 - 26 - 3442/1.8=2, 2.1/235=2...(11) HD2 LYS 88 - HG13 ILE 23 OK 14 45 - 31 - 8057/2.1=3, 3450=2...(16) HD3 LYS 88 - HG13 ILE 23 OK 14 45 - 31 - 8057/2.1=3, 3450=2...(16) HB3 LYS 84 - HG13 ILE 23 OK 10 45 - 23 - 11180/2.1=5, 8931/3.2=2...(7) HG LEU 12 - HG13 ILE 23 poor 9 44 - 20 - ~8930=3, 8057/2.1=3...(8) QB ALA 73 - HG13 ILE 23 poor 7 45 - 16 - 8493/2.1=4, 8931/3.2=2...(8) HB3 LEU 83 - HG13 ILE 23 poor 7 23 - 30 - 3.1/10563=3, 3.1/10568=2...(17) HB3 LYS 58 - HG2 LYS 88 lone 7 73 - 9 - HG LEU 109 - HG2 LYS 88 lone 6 97 - 6 - QB ALA 73 - HG2 LYS 88 lone 5 100 - 5 - HG LEU 109 - HG13 ILE 23 poor 5 41 - 12 - 8057/2.1=2, 8929/3.0=1 HB3 LEU 109 - HG2 LYS 88 lone 5 70 - 7 - 4.2/3434=1 HB3 LEU 51 - HG13 ILE 23 poor 4 23 - 19 - ~8324=2, 11153/2.1=2...(10) HB3 LEU 109 - HG13 ILE 23 poor 3 25 - 12 - 3016/2.1=2, ~3008=1 HB3 LEU 51 - HG2 LYS 88 lone 2 63 - 3 - HB3 LYS 58 - HG13 ILE 23 lone 1 27 - 2 - Peak 3431 from cnoeabs.peaks (1.52, 1.20, 24.94 ppm; 2.94 A): 2 out of 20 assignments used, quality = 1.00: HD2 LYS 88 + HG2 LYS 88 OK 99 100 - 99 - 3.0=97, 3441/1.8=11...(45) * HD3 LYS 88 + HG2 LYS 88 OK 99 100 - 99 - 3.0=97, 3441/1.8=11...(45) HB3 LEU 83 - HG2 LYS 88 OK 37 65 - 57 - ~10075=7, 3.1/10074=6...(26) HB3 LYS 84 - HG2 LYS 88 OK 35 100 - 35 - 3442/1.8=4, 3.0/3426=3...(16) HG LEU 12 - HG2 LYS 88 OK 26 100 - 26 - 3442/1.8=2, 2.1/235=2...(11) HD2 LYS 88 - HG13 ILE 23 OK 14 45 - 31 - 8057/2.1=3, 3450=2...(16) HD3 LYS 88 - HG13 ILE 23 OK 14 45 - 31 - 8057/2.1=3, 3450=2...(16) HB3 LYS 84 - HG13 ILE 23 OK 10 45 - 23 - 11180/2.1=5, 8931/3.2=2...(7) HG LEU 12 - HG13 ILE 23 poor 9 44 - 20 - ~8930=3, 8057/2.1=3...(8) QB ALA 73 - HG13 ILE 23 poor 7 45 - 16 - 8493/2.1=4, 8931/3.2=2...(8) HB3 LEU 83 - HG13 ILE 23 poor 7 23 - 30 - 3.1/10563=3, 3.1/10568=2...(17) HB3 LYS 58 - HG2 LYS 88 lone 7 73 - 9 - HG LEU 109 - HG2 LYS 88 lone 6 97 - 6 - QB ALA 73 - HG2 LYS 88 lone 5 100 - 5 - HG LEU 109 - HG13 ILE 23 poor 5 41 - 12 - 8057/2.1=2, 8929/3.0=1 HB3 LEU 109 - HG2 LYS 88 lone 5 70 - 7 - 4.2/3434=1 HB3 LEU 51 - HG13 ILE 23 poor 4 23 - 19 - ~8324=2, 11153/2.1=2...(10) HB3 LEU 109 - HG13 ILE 23 poor 3 25 - 12 - 3016/2.1=2, ~3008=1 HB3 LEU 51 - HG2 LYS 88 lone 2 63 - 3 - HB3 LYS 58 - HG13 ILE 23 lone 1 27 - 2 - Peak 3432 from cnoeabs.peaks (2.88, 1.20, 24.94 ppm; 3.25 A): 2 out of 14 assignments used, quality = 0.99: * HE2 LYS 88 + HG2 LYS 88 OK 93 100 - 93 - 3.8=63, 3444/1.8=13...(40) HE3 LYS 88 + HG2 LYS 88 OK 93 100 - 93 - 3.8=63, 3444/1.8=13...(41) HD3 ARG 66 - HG2 LYS 88 OK 23 85 - 27 - 3444/1.8=4, 2.8/3429=3...(13) HE2 LYS 58 - HG2 LYS 88 OK 16 96 - 16 - 3443/1.8=2, 3.0/3426=1...(7) HE2 LYS 88 - HG13 ILE 23 poor 10 45 - 22 - 9053/3.2=2, 3.8/3439=2...(10) HE3 LYS 88 - HG13 ILE 23 poor 10 45 - 22 - 9053/3.2=2, 3.8/3439=2...(10) HB3 ASN 78 - HG2 LYS 88 lone 7 88 - 7 - 3444/1.8=1 HB2 ASN 78 - HG2 LYS 88 lone 6 65 - 9 - HD3 ARG 66 - HG13 ILE 23 poor 5 33 - 14 - 2082/1.8=2, ~2073=1...(6) HB2 ASN 85 - HG2 LYS 88 lone 3 92 - 3 - HE2 LYS 58 - HG13 ILE 23 lone 1 40 - 3 - HB3 ASN 78 - HG13 ILE 23 lone 0 35 - 1 - HB2 ASN 85 - HG13 ILE 23 lone 0 37 - 1 - HB2 ASN 78 - HG13 ILE 23 lone 0 23 - 1 - Peak 3433 from cnoeabs.peaks (2.88, 1.20, 24.94 ppm; 3.25 A): 2 out of 12 assignments used, quality = 0.99: * HE3 LYS 88 + HG2 LYS 88 OK 93 100 - 93 - 3.8=63, 3444/1.8=13...(41) HE2 LYS 88 + HG2 LYS 88 OK 93 100 - 93 - 3.8=63, 3444/1.8=13...(40) HD3 ARG 66 - HG2 LYS 88 OK 25 91 - 27 - 3444/1.8=4, 2.8/3429=3...(13) HE2 LYS 58 - HG2 LYS 88 OK 15 92 - 16 - 3443/1.8=2, 3.0/3426=1...(7) HE3 LYS 88 - HG13 ILE 23 poor 10 45 - 22 - 9053/3.2=2, 3.8/3439=2...(10) HE2 LYS 88 - HG13 ILE 23 poor 10 45 - 22 - 9053/3.2=2, 3.8/3439=2...(10) HB3 ASN 78 - HG2 LYS 88 lone 7 93 - 8 - 3444/1.8=1 HD3 ARG 66 - HG13 ILE 23 poor 5 36 - 15 - 2082/1.8=2, ~2073=1...(6) HB2 ASN 85 - HG2 LYS 88 lone 3 96 - 3 - HE2 LYS 58 - HG13 ILE 23 lone 1 37 - 3 - HB3 ASN 78 - HG13 ILE 23 lone 0 38 - 1 - HB2 ASN 85 - HG13 ILE 23 lone 0 40 - 1 - Peak 3434 from cnoeabs.peaks (8.32, 1.20, 24.94 ppm; 4.65 A): 3 out of 6 assignments used, quality = 0.93: * H GLN 89 + HG2 LYS 88 OK 85 100 - 86 - 3401/3.9=27, 3445/1.8=21...(17) H ILE 77 + HG2 LYS 88 OK 34 88 - 38 - 3445/1.8=9, 3412/3.0=7...(8) H GLU 110 + HG2 LYS 88 OK 24 73 - 32 - 3445/1.8=6, 3412/3.0=5...(9) H GLN 89 - HG13 ILE 23 poor 10 45 - 21 - 7570=4, 3.6/3395=3...(7) H ILE 77 - HG13 ILE 23 poor 6 35 - 18 - ~8914=5, ~8918=5...(5) H GLU 110 - HG13 ILE 23 lone 1 27 - 5 - 7361/2.1=1 Peak 3435 from cnoeabs.peaks (8.04, 1.32, 24.94 ppm; 3.96 A): 2 out of 3 assignments used, quality = 0.95: * H LYS 88 + HG3 LYS 88 OK 91 100 - 91 - 4.9=52, 3424/1.8=19...(20) H GLN 50 + HG3 LYS 88 OK 46 100 - 46 - 3424/1.8=10, 3402/3.0=9...(14) H THR 8 - HG3 LYS 88 OK 17 87 - 19 - 3424/1.8=4, 3402/3.0=3...(8) Peak 3436 from cnoeabs.peaks (4.50, 1.32, 24.94 ppm; 3.63 A): 2 out of 11 assignments used, quality = 0.99: * HA LYS 88 + HG3 LYS 88 OK 97 100 - 97 - 3.9=80, 3425/1.8=16...(31) HA GLN 89 + HG3 LYS 88 OK 65 100 - 65 - 3425/1.8=10, 2.9/3445=10...(23) HA GLN 19 - HG3 LYS 88 OK 15 100 - 15 - 3425/1.8=2, 3403/3.0=2...(4) HA ASN 68 - HG3 LYS 88 lone 7 99 - 8 - 3403/3.0=1, 3425/1.8=1 HA TRP 60 - HG3 LYS 88 lone 7 98 - 7 - 3403/3.0=1 HA PRO 100 - HG3 LYS 88 lone 6 100 - 6 - HA ALA 45 - HG3 LYS 88 lone 4 97 - 4 - HA SER 4 - HG3 LYS 88 lone 3 100 - 3 - HA TYR 39 - HG3 LYS 88 lone 3 84 - 3 - HA SER 9 - HG3 LYS 88 lone 2 79 - 3 - HA SER 107 - HG3 LYS 88 lone 2 95 - 2 - Peak 3437 from cnoeabs.peaks (1.39, 1.32, 24.94 ppm; 2.58 A): 3 out of 13 assignments used, quality = 0.93: * HB2 LYS 88 + HG3 LYS 88 OK 86 100 - 86 - 3.0=65, 1.8/3418=10...(29) HG3 LYS 84 + HG3 LYS 88 OK 33 96 - 35 - 1.8/3439=5, 3426/1.8=3...(11) HD3 LYS 84 + HG3 LYS 88 OK 29 92 - 32 - 1.8/3439=5, 2.9/3439=3...(10) HG3 LYS 31 - HG3 LYS 88 OK 16 91 - 18 - 870/3.0=4, 3426/1.8=2...(5) HG2 LYS 31 - HG3 LYS 88 OK 12 73 - 17 - 859/3.0=3, 3.0/3438=2...(5) HD3 LYS 58 - HG3 LYS 88 OK 12 77 - 15 - 1823/3.8=2, 1823/3.8=2...(4) HB3 LYS 52 - HG3 LYS 88 OK 11 100 - 11 - 2.9/10076=1, 3426/1.8=1 HG LEU 17 - HG3 LYS 88 lone 5 99 - 5 - QB ALA 64 - HG3 LYS 88 lone 4 96 - 4 - HG13 ILE 11 - HG3 LYS 88 lone 2 75 - 3 - HG LEU 70 - HG3 LYS 88 lone 1 65 - 2 - QB ALA 47 - HG3 LYS 88 lone 1 65 - 2 - QB ALA 3 - HG3 LYS 88 lone 1 100 - 1 - Peak 3438 from cnoeabs.peaks (1.69, 1.32, 24.94 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 88 + HG3 LYS 88 OK 100 100 - 100 - 3.0=100 HB3 ARG 66 - HG3 LYS 88 OK 30 85 - 36 - 3427/1.8=4, 3405/3.0=3...(18) HG12 ILE 23 - HG3 LYS 88 OK 28 75 - 38 - 3.2/10076=4, 1.8/3439=4...(14) HB3 LYS 31 - HG3 LYS 88 OK 28 95 - 30 - 3405/3.0=5, 3427/1.8=4...(13) HB VAL 25 - HG3 LYS 88 OK 26 94 - 27 - 3418=4, 3427/1.8=3...(13) HB2 GLN 96 - HG3 LYS 88 OK 18 70 - 26 - 1.8/10137=3, 4.0/10135=2...(9) Peak 3439 from cnoeabs.peaks (1.20, 1.32, 24.94 ppm; 2.44 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 88 + HG3 LYS 88 OK 100 100 - 100 - 1.8=100 HG2 LYS 84 - HG3 LYS 88 OK 31 99 - 32 - 1.8/3437=4, 2.9/3437=2...(10) HD2 LYS 84 - HG3 LYS 88 OK 29 100 - 29 - 1.8/3437=4, 2.9/3437=3...(10) HB2 LEU 12 - HG3 LYS 88 OK 18 96 - 19 - 1.8/10086=2, 3406/3.0=2...(4) HG13 ILE 23 - HG3 LYS 88 OK 16 73 - 22 - 3429=3, 1.8/3438=2...(6) HD3 LYS 52 - HG3 LYS 88 lone 6 59 - 9 - 2.9/10076=1 HB3 LEU 15 - HG3 LYS 88 lone 3 81 - 3 - Peak 3440 from cnoeabs.peaks (1.32, 1.32, 24.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 88 + HG3 LYS 88 OK 100 100 - 100 Peak 3441 from cnoeabs.peaks (1.52, 1.32, 24.94 ppm; 2.76 A): 2 out of 10 assignments used, quality = 1.00: * HD2 LYS 88 + HG3 LYS 88 OK 94 100 - 94 - 3.0=80, 1.8/3462=10...(39) HD3 LYS 88 + HG3 LYS 88 OK 94 100 - 94 - 3.0=80, 1.8/3462=10...(39) HB3 LEU 83 - HG3 LYS 88 OK 36 65 - 55 - 3.1/10075=10, ~10072=3...(29) HB3 LYS 84 - HG3 LYS 88 OK 34 100 - 34 - 3.0/3439=4, 3.0/3437=4...(11) HG LEU 12 - HG3 LYS 88 OK 21 100 - 21 - 3.0/3439=2, 3.0/10086=2...(7) HB3 LYS 58 - HG3 LYS 88 lone 6 73 - 8 - HG LEU 109 - HG3 LYS 88 lone 5 97 - 5 - QB ALA 73 - HG3 LYS 88 lone 5 100 - 5 - HB3 LEU 109 - HG3 LYS 88 lone 4 70 - 6 - 4.2/3445=1 HB3 LEU 51 - HG3 LYS 88 lone 2 63 - 2 - Peak 3442 from cnoeabs.peaks (1.52, 1.32, 24.94 ppm; 2.76 A): 2 out of 10 assignments used, quality = 1.00: HD2 LYS 88 + HG3 LYS 88 OK 94 100 - 94 - 3.0=80, 1.8/3462=10...(39) * HD3 LYS 88 + HG3 LYS 88 OK 94 100 - 94 - 3.0=80, 1.8/3462=10...(39) HB3 LEU 83 - HG3 LYS 88 OK 36 65 - 55 - 3.1/10075=10, ~10072=3...(29) HB3 LYS 84 - HG3 LYS 88 OK 34 100 - 34 - 3.0/3439=4, 3.0/3437=4...(11) HG LEU 12 - HG3 LYS 88 OK 21 100 - 21 - 3.0/3439=2, 3.0/10086=2...(7) HB3 LYS 58 - HG3 LYS 88 lone 6 73 - 8 - HG LEU 109 - HG3 LYS 88 lone 5 97 - 5 - QB ALA 73 - HG3 LYS 88 lone 5 100 - 5 - HB3 LEU 109 - HG3 LYS 88 lone 4 70 - 6 - 4.2/3445=1 HB3 LEU 51 - HG3 LYS 88 lone 2 63 - 2 - Peak 3443 from cnoeabs.peaks (2.88, 1.32, 24.94 ppm; 3.26 A): 2 out of 7 assignments used, quality = 1.00: * HE2 LYS 88 + HG3 LYS 88 OK 93 100 - 93 - 3.8=63, 3433/1.8=12...(40) HE3 LYS 88 + HG3 LYS 88 OK 93 100 - 93 - 3.8=63, 3433/1.8=12...(41) HD3 ARG 66 - HG3 LYS 88 OK 24 85 - 29 - 3433/1.8=3, 3.4/3438=3...(15) HE2 LYS 58 - HG3 LYS 88 OK 17 96 - 17 - 3432/1.8=2, 3.0/3437=2...(7) HB3 ASN 78 - HG3 LYS 88 lone 7 88 - 8 - HB2 ASN 78 - HG3 LYS 88 lone 6 65 - 9 - HB2 ASN 85 - HG3 LYS 88 lone 4 92 - 5 - 4.4/10679=2 Peak 3444 from cnoeabs.peaks (2.88, 1.32, 24.94 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 88 + HG3 LYS 88 OK 93 100 - 93 - 3.8=63, 3433/1.8=12...(41) HE2 LYS 88 + HG3 LYS 88 OK 93 100 - 93 - 3.8=63, 3433/1.8=12...(40) HD3 ARG 66 - HG3 LYS 88 OK 26 91 - 29 - 3433/1.8=3, 3.4/3438=3...(15) HE2 LYS 58 - HG3 LYS 88 OK 16 92 - 17 - 3432/1.8=2, 3.0/3437=2...(7) HB3 ASN 78 - HG3 LYS 88 lone 8 93 - 8 - HB2 ASN 85 - HG3 LYS 88 lone 5 96 - 5 - 4.4/10679=2 Peak 3445 from cnoeabs.peaks (8.32, 1.32, 24.94 ppm; 4.93 A): 2 out of 3 assignments used, quality = 0.94: * H GLN 89 + HG3 LYS 88 OK 90 100 - 91 - 3401/3.9=30, 7571=24...(18) H ILE 77 + HG3 LYS 88 OK 40 88 - 45 - 3434/1.8=9, 3412/3.0=8...(10) H GLU 110 - HG3 LYS 88 OK 27 73 - 36 - 3434/1.8=6, 3412/3.0=5...(9) Peak 3446 from cnoeabs.peaks (8.04, 1.52, 28.76 ppm; 4.92 A): 4 out of 6 assignments used, quality = 1.00: * H LYS 88 + HD2 LYS 88 OK 96 100 - 96 - 6.0=54, 3435/3.0=24...(23) H LYS 88 + HD3 LYS 88 OK 96 100 - 96 - 6.0=54, 3435/3.0=24...(23) H GLN 50 + HD3 LYS 88 OK 55 100 - 55 - 3435/3.0=12, 3424/3.0=11...(12) H GLN 50 + HD2 LYS 88 OK 55 100 - 55 - 3435/3.0=12, 3424/3.0=11...(12) H THR 8 - HD2 LYS 88 OK 21 87 - 24 - 3435/3.0=5, 3424/3.0=4...(8) H THR 8 - HD3 LYS 88 OK 21 87 - 24 - 3435/3.0=5, 3424/3.0=4...(8) Peak 3447 from cnoeabs.peaks (4.50, 1.52, 28.76 ppm; 4.07 A): 4 out of 22 assignments used, quality = 1.00: HA LYS 88 + HD3 LYS 88 OK 94 100 - 94 - 5.4=43, 3396/3.0=17...(39) * HA LYS 88 + HD2 LYS 88 OK 94 100 - 94 - 5.4=43, 3396/3.0=17...(39) HA GLN 89 + HD3 LYS 88 OK 68 100 - 68 - 3436/3.0=10, 3425/3.0=9...(23) HA GLN 89 + HD2 LYS 88 OK 68 100 - 68 - 3436/3.0=10, 3425/3.0=9...(23) HA GLN 19 - HD3 LYS 88 OK 17 100 - 17 - 3436/3.0=2, 3425/3.0=2...(5) HA GLN 19 - HD2 LYS 88 OK 17 100 - 17 - 3436/3.0=2, 3425/3.0=2...(5) HA ASN 68 - HD2 LYS 88 lone 7 99 - 7 - 3403/3.7=1, 3436/3.0=1 HA ASN 68 - HD3 LYS 88 lone 7 99 - 7 - 3403/3.7=1, 3436/3.0=1 HA TRP 60 - HD2 LYS 88 lone 7 98 - 7 - 3403/3.7=1, 3436/3.0=1 HA TRP 60 - HD3 LYS 88 lone 7 98 - 7 - 3403/3.7=1, 3436/3.0=1 HA PRO 100 - HD2 LYS 88 lone 6 100 - 6 - 3436/3.0=1 HA PRO 100 - HD3 LYS 88 lone 6 100 - 6 - 3436/3.0=1 HA ALA 45 - HD3 LYS 88 lone 4 97 - 4 - HA ALA 45 - HD2 LYS 88 lone 4 97 - 4 - HA SER 4 - HD2 LYS 88 lone 3 100 - 3 - HA SER 4 - HD3 LYS 88 lone 3 100 - 3 - HA TYR 39 - HD3 LYS 88 lone 3 84 - 3 - HA TYR 39 - HD2 LYS 88 lone 3 84 - 3 - HA SER 107 - HD3 LYS 88 lone 3 95 - 3 - HA SER 107 - HD2 LYS 88 lone 3 95 - 3 - HA SER 9 - HD3 LYS 88 lone 3 79 - 3 - HA SER 9 - HD2 LYS 88 lone 3 79 - 3 - Peak 3448 from cnoeabs.peaks (1.39, 1.52, 28.76 ppm; 3.05 A): 2 out of 26 assignments used, quality = 0.99: * HB2 LYS 88 + HD2 LYS 88 OK 91 100 - 92 - 3.7=55, 3437/3.0=11...(48) HB2 LYS 88 + HD3 LYS 88 OK 91 100 - 92 - 3.7=55, 3437/3.0=11...(48) HG3 LYS 84 - HD3 LYS 88 OK 40 96 - 42 - 3437/3.0=4, 3426/3.0=3...(22) HG3 LYS 84 - HD2 LYS 88 OK 40 96 - 42 - 3437/3.0=4, 3426/3.0=3...(22) HD3 LYS 84 - HD3 LYS 88 OK 35 92 - 39 - 3437/3.0=4, 1.8/3450=3...(21) HD3 LYS 84 - HD2 LYS 88 OK 35 92 - 39 - 3437/3.0=4, 1.8/3450=3...(21) HD3 LYS 58 - HD3 LYS 88 OK 22 77 - 29 - 1823/3.0=3, 1823/3.0=3...(9) HD3 LYS 58 - HD2 LYS 88 OK 22 77 - 29 - 1823/3.0=3, 1823/3.0=3...(9) HG3 LYS 31 - HD3 LYS 88 OK 16 91 - 18 - 870/3.7=4, 3437/3.0=2...(4) HG3 LYS 31 - HD2 LYS 88 OK 16 91 - 18 - 870/3.7=4, 3437/3.0=2...(4) HG2 LYS 31 - HD2 LYS 88 OK 12 73 - 16 - 859/3.7=3, 861/3.7=2...(4) HG2 LYS 31 - HD3 LYS 88 OK 12 73 - 16 - 859/3.7=3, 861/3.7=2...(4) HB3 LYS 52 - HD3 LYS 88 lone 10 100 - 10 - 3437/3.0=1, 3426/3.0=1 HB3 LYS 52 - HD2 LYS 88 lone 10 100 - 10 - 3437/3.0=1, 3426/3.0=1 HG LEU 17 - HD2 LYS 88 lone 5 99 - 5 - HG LEU 17 - HD3 LYS 88 lone 5 99 - 5 - QB ALA 64 - HD3 LYS 88 lone 3 96 - 3 - QB ALA 64 - HD2 LYS 88 lone 3 96 - 3 - HG13 ILE 11 - HD2 LYS 88 lone 3 75 - 4 - HG13 ILE 11 - HD3 LYS 88 lone 3 75 - 4 - HG LEU 70 - HD2 LYS 88 lone 2 65 - 3 - HG LEU 70 - HD3 LYS 88 lone 2 65 - 3 - QB ALA 47 - HD3 LYS 88 lone 2 65 - 3 - QB ALA 47 - HD2 LYS 88 lone 2 65 - 3 - QB ALA 3 - HD2 LYS 88 lone 1 100 - 1 - QB ALA 3 - HD3 LYS 88 lone 1 100 - 1 - Peak 3449 from cnoeabs.peaks (1.69, 1.52, 28.76 ppm; 3.29 A): 2 out of 12 assignments used, quality = 1.00: * HB3 LYS 88 + HD2 LYS 88 OK 96 100 - 96 - 3.7=70, 3418/3.0=12...(47) HB3 LYS 88 + HD3 LYS 88 OK 96 100 - 96 - 3.7=70, 3418/3.0=12...(47) HG12 ILE 23 - HD2 LYS 88 OK 27 75 - 36 - 3438/3.0=3, 2.1/8057=3...(18) HG12 ILE 23 - HD3 LYS 88 OK 27 75 - 36 - 3438/3.0=3, 2.1/8057=3...(18) HB3 ARG 66 - HD3 LYS 88 OK 24 85 - 29 - 3438/3.0=3, 3427/3.0=3...(9) HB3 ARG 66 - HD2 LYS 88 OK 24 85 - 29 - 3438/3.0=3, 3427/3.0=3...(9) HB VAL 25 - HD2 LYS 88 OK 22 94 - 24 - 2.1/8944=3, 3438/3.0=3...(11) HB VAL 25 - HD3 LYS 88 OK 22 94 - 24 - 2.1/8944=3, 3438/3.0=3...(11) HB3 LYS 31 - HD2 LYS 88 OK 17 95 - 18 - 3405/3.7=4, 3438/3.0=3...(5) HB3 LYS 31 - HD3 LYS 88 OK 17 95 - 18 - 3405/3.7=4, 3438/3.0=3...(5) HB2 GLN 96 - HD3 LYS 88 OK 12 70 - 18 - ~10137=2, 3438/3.0=2...(6) HB2 GLN 96 - HD2 LYS 88 OK 12 70 - 18 - ~10137=2, 3438/3.0=2...(6) Peak 3450 from cnoeabs.peaks (1.20, 1.52, 28.76 ppm; 2.92 A): 2 out of 14 assignments used, quality = 1.00: HG2 LYS 88 + HD3 LYS 88 OK 99 100 - 99 - 3.0=95, 1.8/3442=11...(43) * HG2 LYS 88 + HD2 LYS 88 OK 99 100 - 99 - 3.0=95, 1.8/3442=11...(43) HG2 LYS 84 - HD3 LYS 88 OK 40 99 - 41 - 3439/3.0=4, 3406/3.7=3...(22) HG2 LYS 84 - HD2 LYS 88 OK 40 99 - 41 - 3439/3.0=4, 3406/3.7=3...(22) HD2 LYS 84 - HD3 LYS 88 OK 38 100 - 38 - 3439/3.0=4, 3406/3.7=3...(20) HD2 LYS 84 - HD2 LYS 88 OK 38 100 - 38 - 3439/3.0=4, 3406/3.7=3...(20) HB2 LEU 12 - HD2 LYS 88 OK 26 96 - 27 - 3439/3.0=2, 205=2...(10) HB2 LEU 12 - HD3 LYS 88 OK 26 96 - 27 - 3439/3.0=2, 205=2...(10) HG13 ILE 23 - HD2 LYS 88 OK 22 73 - 30 - 2.1/8057=3, 3439/3.0=2...(15) HG13 ILE 23 - HD3 LYS 88 OK 22 73 - 30 - 2.1/8057=3, 3439/3.0=2...(15) HD3 LYS 52 - HD2 LYS 88 lone 5 59 - 8 - HD3 LYS 52 - HD3 LYS 88 lone 5 59 - 8 - HB3 LEU 15 - HD2 LYS 88 lone 3 81 - 3 - HB3 LEU 15 - HD3 LYS 88 lone 3 81 - 3 - Peak 3451 from cnoeabs.peaks (1.32, 1.52, 28.76 ppm; 2.72 A): 2 out of 12 assignments used, quality = 1.00: * HG3 LYS 88 + HD2 LYS 88 OK 93 100 - 93 - 3.0=77, 3442/1.8=10...(35) HG3 LYS 88 + HD3 LYS 88 OK 93 100 - 93 - 3.0=77, 3442/1.8=10...(35) HG LEU 83 - HD2 LYS 88 OK 40 77 - 52 - 2.1/10085=8, ~10075=5...(25) HG LEU 83 - HD3 LYS 88 OK 40 77 - 52 - 2.1/10085=8, ~10075=5...(25) HG2 ARG 66 - HD2 LYS 88 OK 16 77 - 21 - 3429/3.0=2, 3407/3.7=2...(7) HG2 ARG 66 - HD3 LYS 88 OK 16 77 - 21 - 3429/3.0=2, 3407/3.7=2...(7) HB3 LYS 98 - HD2 LYS 88 lone 5 99 - 5 - HB3 LYS 98 - HD3 LYS 88 lone 5 99 - 5 - QB ALA 93 - HD3 LYS 88 lone 3 99 - 3 - QB ALA 93 - HD2 LYS 88 lone 3 99 - 3 - HB2 LYS 13 - HD3 LYS 88 lone 3 98 - 3 - HB2 LYS 13 - HD2 LYS 88 lone 3 98 - 3 - Peak 3452 from cnoeabs.peaks (1.52, 1.52, 28.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 88 + HD3 LYS 88 OK 100 100 - 100 * HD2 LYS 88 + HD2 LYS 88 OK 100 100 - 100 Peak 3453 from cnoeabs.peaks (1.52, 1.52, 28.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 88 + HD3 LYS 88 OK 100 100 - 100 HD2 LYS 88 + HD2 LYS 88 OK 100 100 - 100 Reference assignment not found: HD3 LYS 88 - HD2 LYS 88 Peak 3454 from cnoeabs.peaks (2.88, 1.52, 28.76 ppm; 2.76 A): 4 out of 14 assignments used, quality = 1.00: * HE2 LYS 88 + HD2 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) HE2 LYS 88 + HD3 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) HE3 LYS 88 + HD3 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) HE3 LYS 88 + HD2 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) HE2 LYS 58 - HD3 LYS 88 OK 16 96 - 17 - 3443/3.0=1, ~1845=1...(4) HE2 LYS 58 - HD2 LYS 88 OK 16 96 - 17 - 3443/3.0=1, ~1845=1...(4) HD3 ARG 66 - HD2 LYS 88 OK 15 85 - 18 - 3444/3.0=2, 3433/3.0=2...(6) HD3 ARG 66 - HD3 LYS 88 OK 15 85 - 18 - 3444/3.0=2, 3433/3.0=2...(6) HB3 ASN 78 - HD3 LYS 88 lone 6 88 - 7 - HB3 ASN 78 - HD2 LYS 88 lone 6 88 - 7 - HB2 ASN 78 - HD3 LYS 88 lone 5 65 - 7 - HB2 ASN 78 - HD2 LYS 88 lone 5 65 - 7 - HB2 ASN 85 - HD3 LYS 88 lone 3 92 - 3 - HB2 ASN 85 - HD2 LYS 88 lone 3 92 - 3 - Peak 3455 from cnoeabs.peaks (2.88, 1.52, 28.76 ppm; 2.76 A): 4 out of 12 assignments used, quality = 1.00: * HE3 LYS 88 + HD2 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) HE3 LYS 88 + HD3 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) HE2 LYS 88 + HD2 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) HE2 LYS 88 + HD3 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) HD3 ARG 66 - HD2 LYS 88 OK 16 91 - 18 - 3444/3.0=2, 3433/3.0=2...(6) HD3 ARG 66 - HD3 LYS 88 OK 16 91 - 18 - 3444/3.0=2, 3433/3.0=2...(6) HE2 LYS 58 - HD2 LYS 88 OK 15 92 - 17 - 3443/3.0=1, ~1845=1...(4) HE2 LYS 58 - HD3 LYS 88 OK 15 92 - 17 - 3443/3.0=1, ~1845=1...(4) HB3 ASN 78 - HD3 LYS 88 lone 7 93 - 7 - HB3 ASN 78 - HD2 LYS 88 lone 7 93 - 7 - HB2 ASN 85 - HD3 LYS 88 lone 3 96 - 3 - HB2 ASN 85 - HD2 LYS 88 lone 3 96 - 3 - Peak 3456 from cnoeabs.peaks (8.32, 1.52, 28.76 ppm; 5.13 A): 2 out of 6 assignments used, quality = 0.98: * H GLN 89 + HD2 LYS 88 OK 86 100 - 86 - 3401/5.4=23, 3423/3.7=21...(20) H GLN 89 + HD3 LYS 88 OK 86 100 - 86 - 3401/5.4=23, 3423/3.7=21...(20) H ILE 77 - HD2 LYS 88 OK 37 88 - 42 - 3445/3.0=9, 3434/3.0=8...(10) H ILE 77 - HD3 LYS 88 OK 37 88 - 42 - 3445/3.0=9, 3434/3.0=8...(10) H GLU 110 - HD3 LYS 88 OK 24 73 - 33 - 3445/3.0=6, 3434/3.0=6...(9) H GLU 110 - HD2 LYS 88 OK 24 73 - 33 - 3445/3.0=6, 3434/3.0=6...(9) Peak 3457 from cnoeabs.peaks (8.04, 1.52, 28.76 ppm; 4.92 A): 4 out of 6 assignments used, quality = 1.00: H LYS 88 + HD2 LYS 88 OK 96 100 - 96 - 6.0=54, 3435/3.0=24...(23) * H LYS 88 + HD3 LYS 88 OK 96 100 - 96 - 6.0=54, 3435/3.0=24...(23) H GLN 50 + HD3 LYS 88 OK 55 100 - 55 - 3435/3.0=12, 3424/3.0=11...(12) H GLN 50 + HD2 LYS 88 OK 55 100 - 55 - 3435/3.0=12, 3424/3.0=11...(12) H THR 8 - HD2 LYS 88 OK 21 87 - 24 - 3435/3.0=5, 3424/3.0=4...(8) H THR 8 - HD3 LYS 88 OK 21 87 - 24 - 3435/3.0=5, 3424/3.0=4...(8) Peak 3458 from cnoeabs.peaks (4.50, 1.52, 28.76 ppm; 4.07 A): 4 out of 22 assignments used, quality = 1.00: * HA LYS 88 + HD3 LYS 88 OK 94 100 - 94 - 5.4=43, 3396/3.0=17...(39) HA LYS 88 + HD2 LYS 88 OK 94 100 - 94 - 5.4=43, 3396/3.0=17...(39) HA GLN 89 + HD3 LYS 88 OK 68 100 - 68 - 3436/3.0=10, 3425/3.0=9...(23) HA GLN 89 + HD2 LYS 88 OK 68 100 - 68 - 3436/3.0=10, 3425/3.0=9...(23) HA GLN 19 - HD3 LYS 88 OK 17 100 - 17 - 3436/3.0=2, 3425/3.0=2...(5) HA GLN 19 - HD2 LYS 88 OK 17 100 - 17 - 3436/3.0=2, 3425/3.0=2...(5) HA ASN 68 - HD2 LYS 88 lone 7 99 - 7 - 3403/3.7=1, 3436/3.0=1 HA ASN 68 - HD3 LYS 88 lone 7 99 - 7 - 3403/3.7=1, 3436/3.0=1 HA TRP 60 - HD2 LYS 88 lone 7 98 - 7 - 3403/3.7=1, 3436/3.0=1 HA TRP 60 - HD3 LYS 88 lone 7 98 - 7 - 3403/3.7=1, 3436/3.0=1 HA PRO 100 - HD2 LYS 88 lone 6 100 - 6 - 3436/3.0=1 HA PRO 100 - HD3 LYS 88 lone 6 100 - 6 - 3436/3.0=1 HA ALA 45 - HD3 LYS 88 lone 4 97 - 4 - HA ALA 45 - HD2 LYS 88 lone 4 97 - 4 - HA SER 4 - HD2 LYS 88 lone 3 100 - 3 - HA SER 4 - HD3 LYS 88 lone 3 100 - 3 - HA TYR 39 - HD3 LYS 88 lone 3 84 - 3 - HA TYR 39 - HD2 LYS 88 lone 3 84 - 3 - HA SER 107 - HD3 LYS 88 lone 3 95 - 3 - HA SER 107 - HD2 LYS 88 lone 3 95 - 3 - HA SER 9 - HD3 LYS 88 lone 3 79 - 3 - HA SER 9 - HD2 LYS 88 lone 3 79 - 3 - Peak 3459 from cnoeabs.peaks (1.39, 1.52, 28.76 ppm; 3.05 A): 2 out of 26 assignments used, quality = 0.99: HB2 LYS 88 + HD2 LYS 88 OK 91 100 - 92 - 3.7=55, 3437/3.0=11...(48) * HB2 LYS 88 + HD3 LYS 88 OK 91 100 - 92 - 3.7=55, 3437/3.0=11...(48) HG3 LYS 84 - HD3 LYS 88 OK 40 96 - 42 - 3437/3.0=4, 3426/3.0=3...(22) HG3 LYS 84 - HD2 LYS 88 OK 40 96 - 42 - 3437/3.0=4, 3426/3.0=3...(22) HD3 LYS 84 - HD3 LYS 88 OK 35 92 - 39 - 3437/3.0=4, 1.8/3450=3...(21) HD3 LYS 84 - HD2 LYS 88 OK 35 92 - 39 - 3437/3.0=4, 1.8/3450=3...(21) HD3 LYS 58 - HD3 LYS 88 OK 22 77 - 29 - 1823/3.0=3, 1823/3.0=3...(9) HD3 LYS 58 - HD2 LYS 88 OK 22 77 - 29 - 1823/3.0=3, 1823/3.0=3...(9) HG3 LYS 31 - HD3 LYS 88 OK 16 91 - 18 - 870/3.7=4, 3437/3.0=2...(4) HG3 LYS 31 - HD2 LYS 88 OK 16 91 - 18 - 870/3.7=4, 3437/3.0=2...(4) HG2 LYS 31 - HD2 LYS 88 OK 12 73 - 16 - 859/3.7=3, 861/3.7=2...(4) HG2 LYS 31 - HD3 LYS 88 OK 12 73 - 16 - 859/3.7=3, 861/3.7=2...(4) HB3 LYS 52 - HD3 LYS 88 lone 10 100 - 10 - 3437/3.0=1, 3426/3.0=1 HB3 LYS 52 - HD2 LYS 88 lone 10 100 - 10 - 3437/3.0=1, 3426/3.0=1 HG LEU 17 - HD2 LYS 88 lone 5 99 - 5 - HG LEU 17 - HD3 LYS 88 lone 5 99 - 5 - QB ALA 64 - HD3 LYS 88 lone 3 96 - 3 - QB ALA 64 - HD2 LYS 88 lone 3 96 - 3 - HG13 ILE 11 - HD2 LYS 88 lone 3 75 - 4 - HG13 ILE 11 - HD3 LYS 88 lone 3 75 - 4 - HG LEU 70 - HD2 LYS 88 lone 2 65 - 3 - HG LEU 70 - HD3 LYS 88 lone 2 65 - 3 - QB ALA 47 - HD3 LYS 88 lone 2 65 - 3 - QB ALA 47 - HD2 LYS 88 lone 2 65 - 3 - QB ALA 3 - HD2 LYS 88 lone 1 100 - 1 - QB ALA 3 - HD3 LYS 88 lone 1 100 - 1 - Peak 3460 from cnoeabs.peaks (1.69, 1.52, 28.76 ppm; 3.29 A): 2 out of 12 assignments used, quality = 1.00: HB3 LYS 88 + HD2 LYS 88 OK 96 100 - 96 - 3.7=70, 3418/3.0=12...(47) * HB3 LYS 88 + HD3 LYS 88 OK 96 100 - 96 - 3.7=70, 3418/3.0=12...(47) HG12 ILE 23 - HD2 LYS 88 OK 27 75 - 36 - 3438/3.0=3, 2.1/8057=3...(18) HG12 ILE 23 - HD3 LYS 88 OK 27 75 - 36 - 3438/3.0=3, 2.1/8057=3...(18) HB3 ARG 66 - HD3 LYS 88 OK 24 85 - 29 - 3438/3.0=3, 3427/3.0=3...(9) HB3 ARG 66 - HD2 LYS 88 OK 24 85 - 29 - 3438/3.0=3, 3427/3.0=3...(9) HB VAL 25 - HD2 LYS 88 OK 22 94 - 24 - 2.1/8944=3, 3438/3.0=3...(11) HB VAL 25 - HD3 LYS 88 OK 22 94 - 24 - 2.1/8944=3, 3438/3.0=3...(11) HB3 LYS 31 - HD2 LYS 88 OK 17 95 - 18 - 3405/3.7=4, 3438/3.0=3...(5) HB3 LYS 31 - HD3 LYS 88 OK 17 95 - 18 - 3405/3.7=4, 3438/3.0=3...(5) HB2 GLN 96 - HD3 LYS 88 OK 12 70 - 18 - ~10137=2, 3438/3.0=2...(6) HB2 GLN 96 - HD2 LYS 88 OK 12 70 - 18 - ~10137=2, 3438/3.0=2...(6) Peak 3461 from cnoeabs.peaks (1.20, 1.52, 28.76 ppm; 2.92 A): 2 out of 14 assignments used, quality = 1.00: * HG2 LYS 88 + HD3 LYS 88 OK 99 100 - 99 - 3.0=95, 1.8/3442=11...(43) HG2 LYS 88 + HD2 LYS 88 OK 99 100 - 99 - 3.0=95, 1.8/3442=11...(43) HG2 LYS 84 - HD3 LYS 88 OK 40 99 - 41 - 3439/3.0=4, 3406/3.7=3...(22) HG2 LYS 84 - HD2 LYS 88 OK 40 99 - 41 - 3439/3.0=4, 3406/3.7=3...(22) HD2 LYS 84 - HD3 LYS 88 OK 38 100 - 38 - 3439/3.0=4, 3406/3.7=3...(20) HD2 LYS 84 - HD2 LYS 88 OK 38 100 - 38 - 3439/3.0=4, 3406/3.7=3...(20) HB2 LEU 12 - HD2 LYS 88 OK 26 96 - 27 - 3439/3.0=2, 205=2...(10) HB2 LEU 12 - HD3 LYS 88 OK 26 96 - 27 - 3439/3.0=2, 205=2...(10) HG13 ILE 23 - HD2 LYS 88 OK 22 73 - 30 - 2.1/8057=3, 3439/3.0=2...(15) HG13 ILE 23 - HD3 LYS 88 OK 22 73 - 30 - 2.1/8057=3, 3439/3.0=2...(15) HD3 LYS 52 - HD2 LYS 88 lone 5 59 - 8 - HD3 LYS 52 - HD3 LYS 88 lone 5 59 - 8 - HB3 LEU 15 - HD2 LYS 88 lone 3 81 - 3 - HB3 LEU 15 - HD3 LYS 88 lone 3 81 - 3 - Peak 3462 from cnoeabs.peaks (1.32, 1.52, 28.76 ppm; 2.72 A): 2 out of 12 assignments used, quality = 1.00: HG3 LYS 88 + HD2 LYS 88 OK 93 100 - 93 - 3.0=77, 3442/1.8=10...(35) * HG3 LYS 88 + HD3 LYS 88 OK 93 100 - 93 - 3.0=77, 3442/1.8=10...(35) HG LEU 83 - HD2 LYS 88 OK 40 77 - 52 - 2.1/10085=8, ~10075=5...(25) HG LEU 83 - HD3 LYS 88 OK 40 77 - 52 - 2.1/10085=8, ~10075=5...(25) HG2 ARG 66 - HD2 LYS 88 OK 16 77 - 21 - 3429/3.0=2, 3407/3.7=2...(7) HG2 ARG 66 - HD3 LYS 88 OK 16 77 - 21 - 3429/3.0=2, 3407/3.7=2...(7) HB3 LYS 98 - HD2 LYS 88 lone 5 99 - 5 - HB3 LYS 98 - HD3 LYS 88 lone 5 99 - 5 - QB ALA 93 - HD3 LYS 88 lone 3 99 - 3 - QB ALA 93 - HD2 LYS 88 lone 3 99 - 3 - HB2 LYS 13 - HD3 LYS 88 lone 3 98 - 3 - HB2 LYS 13 - HD2 LYS 88 lone 3 98 - 3 - Peak 3463 from cnoeabs.peaks (1.52, 1.52, 28.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 88 + HD3 LYS 88 OK 100 100 - 100 HD2 LYS 88 + HD2 LYS 88 OK 100 100 - 100 Reference assignment not found: HD2 LYS 88 - HD3 LYS 88 Peak 3464 from cnoeabs.peaks (1.52, 1.52, 28.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 88 + HD3 LYS 88 OK 100 100 - 100 HD2 LYS 88 + HD2 LYS 88 OK 100 100 - 100 Peak 3465 from cnoeabs.peaks (2.88, 1.52, 28.76 ppm; 2.76 A): 4 out of 14 assignments used, quality = 1.00: HE2 LYS 88 + HD2 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) * HE2 LYS 88 + HD3 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) HE3 LYS 88 + HD3 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) HE3 LYS 88 + HD2 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) HE2 LYS 58 - HD3 LYS 88 OK 16 96 - 17 - 3443/3.0=1, ~1845=1...(4) HE2 LYS 58 - HD2 LYS 88 OK 16 96 - 17 - 3443/3.0=1, ~1845=1...(4) HD3 ARG 66 - HD2 LYS 88 OK 15 85 - 18 - 3444/3.0=2, 3433/3.0=2...(6) HD3 ARG 66 - HD3 LYS 88 OK 15 85 - 18 - 3444/3.0=2, 3433/3.0=2...(6) HB3 ASN 78 - HD3 LYS 88 lone 6 88 - 7 - HB3 ASN 78 - HD2 LYS 88 lone 6 88 - 7 - HB2 ASN 78 - HD3 LYS 88 lone 5 65 - 7 - HB2 ASN 78 - HD2 LYS 88 lone 5 65 - 7 - HB2 ASN 85 - HD3 LYS 88 lone 3 92 - 3 - HB2 ASN 85 - HD2 LYS 88 lone 3 92 - 3 - Peak 3466 from cnoeabs.peaks (2.88, 1.52, 28.76 ppm; 2.76 A): 4 out of 12 assignments used, quality = 1.00: HE3 LYS 88 + HD2 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) * HE3 LYS 88 + HD3 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) HE2 LYS 88 + HD2 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) HE2 LYS 88 + HD3 LYS 88 OK 91 100 - 91 - 3.0=79, 3444/3.0=7...(30) HD3 ARG 66 - HD2 LYS 88 OK 16 91 - 18 - 3444/3.0=2, 3433/3.0=2...(6) HD3 ARG 66 - HD3 LYS 88 OK 16 91 - 18 - 3444/3.0=2, 3433/3.0=2...(6) HE2 LYS 58 - HD2 LYS 88 OK 15 92 - 17 - 3443/3.0=1, ~1845=1...(4) HE2 LYS 58 - HD3 LYS 88 OK 15 92 - 17 - 3443/3.0=1, ~1845=1...(4) HB3 ASN 78 - HD3 LYS 88 lone 7 93 - 7 - HB3 ASN 78 - HD2 LYS 88 lone 7 93 - 7 - HB2 ASN 85 - HD3 LYS 88 lone 3 96 - 3 - HB2 ASN 85 - HD2 LYS 88 lone 3 96 - 3 - Peak 3467 from cnoeabs.peaks (8.32, 1.52, 28.76 ppm; 5.13 A): 2 out of 6 assignments used, quality = 0.98: H GLN 89 + HD2 LYS 88 OK 86 100 - 86 - 3401/5.4=23, 3423/3.7=21...(20) * H GLN 89 + HD3 LYS 88 OK 86 100 - 86 - 3401/5.4=23, 3423/3.7=21...(20) H ILE 77 - HD2 LYS 88 OK 37 88 - 42 - 3445/3.0=9, 3434/3.0=8...(10) H ILE 77 - HD3 LYS 88 OK 37 88 - 42 - 3445/3.0=9, 3434/3.0=8...(10) H GLU 110 - HD3 LYS 88 OK 24 73 - 33 - 3445/3.0=6, 3434/3.0=6...(9) H GLU 110 - HD2 LYS 88 OK 24 73 - 33 - 3445/3.0=6, 3434/3.0=6...(9) Peak 3468 from cnoeabs.peaks (8.04, 2.88, 41.89 ppm; 4.98 A): 4 out of 9 assignments used, quality = 1.00: * H LYS 88 + HE2 LYS 88 OK 87 100 - 87 - 7.4=31, 3435/3.8=21...(16) H LYS 88 + HE3 LYS 88 OK 87 100 - 87 - 7.4=31, 3435/3.8=21...(17) H GLN 50 + HE2 LYS 88 OK 50 100 - 50 - 3435/3.8=11, 3424/3.8=10...(11) H GLN 50 + HE3 LYS 88 OK 50 100 - 50 - 3435/3.8=11, 3424/3.8=10...(11) H THR 8 - HE2 LYS 88 OK 19 87 - 21 - 3435/3.8=4, 3424/3.8=4...(7) H THR 8 - HE3 LYS 88 OK 19 86 - 21 - 3435/3.8=4, 3424/3.8=4...(7) H GLN 50 - HE2 LYS 58 OK 13 61 - 22 - 6590/3.0=4, ~9565=4...(8) H LYS 88 - HE2 LYS 58 OK 13 61 - 21 - 3.9/3410=3, 3.0/3399=3...(9) H THR 8 - HE2 LYS 58 lone 3 47 - 6 - Peak 3469 from cnoeabs.peaks (4.50, 2.88, 41.89 ppm; 4.22 A): 4 out of 33 assignments used, quality = 1.00: * HA LYS 88 + HE2 LYS 88 OK 87 100 - 87 - 5.8=38, 3396/3.8=15...(29) HA LYS 88 + HE3 LYS 88 OK 87 100 - 87 - 5.8=38, 3396/3.8=15...(29) HA GLN 89 + HE2 LYS 88 OK 50 100 - 50 - 3436/3.8=9, 3425/3.8=8...(15) HA GLN 89 + HE3 LYS 88 OK 49 100 - 50 - 3436/3.8=9, 3425/3.8=8...(15) HA GLN 19 - HE2 LYS 88 OK 14 100 - 14 - 3436/3.8=2, 3425/3.8=2...(6) HA GLN 19 - HE3 LYS 88 OK 14 100 - 14 - 3436/3.8=2, 3425/3.8=2...(6) HA LYS 88 - HE2 LYS 58 OK 13 61 - 21 - 3.0/3410=3, 3.9/3443=2...(7) HA TRP 60 - HE2 LYS 58 OK 10 58 - 18 - 6.4/9592=5, 7.7/9575=1...(8) HA TRP 60 - HE2 LYS 88 lone 8 98 - 8 - 6.4/9592=2 HA TRP 60 - HE3 LYS 88 lone 8 98 - 8 - 6.4/9592=2 HA ASN 68 - HE2 LYS 88 lone 7 99 - 7 - 3436/3.8=1, 3403/4.8=1 HA ASN 68 - HE3 LYS 88 lone 7 98 - 7 - 3436/3.8=1, 3403/4.8=1 HA ASN 68 - HE2 LYS 58 poor 6 58 - 11 - ~6902=1, ~6901=1...(5) HA PRO 100 - HE2 LYS 88 lone 5 100 - 5 - HA PRO 100 - HE3 LYS 88 lone 5 100 - 5 - HA ALA 45 - HE2 LYS 58 lone 5 56 - 8 - ~8293=1, 9272/3.0=1 HA ALA 45 - HE2 LYS 88 lone 4 97 - 4 - HA ALA 45 - HE3 LYS 88 lone 4 97 - 4 - HA SER 4 - HE2 LYS 88 lone 3 100 - 3 - HA SER 4 - HE3 LYS 88 lone 3 99 - 3 - HA GLN 89 - HE2 LYS 58 lone 3 61 - 4 - HA TYR 39 - HE2 LYS 88 lone 2 84 - 3 - HA TYR 39 - HE3 LYS 88 lone 2 83 - 3 - HA SER 107 - HE2 LYS 88 lone 2 95 - 2 - HA SER 107 - HE3 LYS 88 lone 2 94 - 2 - HA SER 9 - HE2 LYS 88 lone 2 79 - 3 - HA SER 9 - HE3 LYS 88 lone 2 78 - 3 - HA SER 9 - HE2 LYS 58 lone 1 41 - 4 - HA GLN 19 - HE2 LYS 58 lone 1 61 - 2 - HA PRO 100 - HE2 LYS 58 lone 1 61 - 2 - HA SER 4 - HE2 LYS 58 lone 1 60 - 1 - HA SER 107 - HE2 LYS 58 lone 1 54 - 1 - HA TYR 39 - HE2 LYS 58 lone 1 45 - 1 - Peak 3470 from cnoeabs.peaks (1.39, 2.88, 41.89 ppm; 3.13 A): 2 out of 39 assignments used, quality = 0.96: * HB2 LYS 88 + HE2 LYS 88 OK 80 100 - 80 - 4.8=27, 3.0/3444=9...(38) HB2 LYS 88 + HE3 LYS 88 OK 80 100 - 80 - 4.8=27, 3.0/3444=9...(38) HD3 LYS 58 - HE2 LYS 58 OK 40 40 - 100 - 3.0=100 HD3 LYS 58 - HE2 LYS 88 OK 29 77 - 38 - 1823=5, 1823/1.8=4...(15) HD3 LYS 58 - HE3 LYS 88 OK 29 77 - 38 - 1823=5, 1823/1.8=5...(16) HG3 LYS 84 - HE2 LYS 88 OK 25 96 - 27 - 3437/3.8=3, 1.8/3483=3...(12) HG3 LYS 84 - HE3 LYS 88 OK 25 95 - 27 - 3437/3.8=3, 1.8/3483=3...(12) HD3 LYS 84 - HE2 LYS 88 OK 22 92 - 24 - 3437/3.8=3, 1.8/3483=2...(12) HD3 LYS 84 - HE3 LYS 88 OK 22 91 - 24 - 3437/3.8=3, 1.8/3483=2...(12) HG3 LYS 31 - HE2 LYS 88 OK 13 91 - 14 - 870/4.8=3, 3437/3.8=2...(4) HG3 LYS 31 - HE3 LYS 88 OK 13 90 - 14 - 870/4.8=3, 3437/3.8=2...(4) HG3 LYS 31 - HE2 LYS 58 OK 11 50 - 23 - 874/3.0=2, 1844/1.8=2...(6) HB2 LYS 88 - HE2 LYS 58 poor 9 61 - 15 - 3.0/3443=2, 3.0/3432=1...(5) HG2 LYS 31 - HE2 LYS 88 poor 9 73 - 12 - 859/4.8=2, 3437/3.8=1...(4) HG2 LYS 31 - HE3 LYS 88 poor 9 73 - 12 - 859/4.8=2, 3437/3.8=1...(4) HG2 LYS 31 - HE2 LYS 58 poor 7 38 - 19 - 861/3.0=3, ~1844=2...(7) HB3 LYS 52 - HE2 LYS 58 lone 6 61 - 10 - HB3 LYS 52 - HE3 LYS 88 lone 6 100 - 6 - 3437/3.8=1 HB3 LYS 52 - HE2 LYS 88 lone 6 100 - 6 - 3437/3.8=1 QB ALA 64 - HE2 LYS 58 lone 4 55 - 8 - HG LEU 17 - HE2 LYS 88 lone 3 99 - 3 - HG LEU 17 - HE3 LYS 88 lone 3 99 - 3 - HG3 LYS 84 - HE2 LYS 58 lone 3 55 - 6 - QB ALA 64 - HE2 LYS 88 lone 3 96 - 3 - QB ALA 64 - HE3 LYS 88 lone 3 95 - 3 - HD3 LYS 84 - HE2 LYS 58 lone 3 51 - 5 - HG LEU 17 - HE2 LYS 58 lone 2 60 - 4 - HG13 ILE 11 - HE2 LYS 58 lone 2 39 - 5 - HG13 ILE 11 - HE2 LYS 88 lone 2 75 - 2 - HG13 ILE 11 - HE3 LYS 88 lone 2 75 - 2 - QB ALA 47 - HE2 LYS 88 lone 1 65 - 2 - QB ALA 47 - HE3 LYS 88 lone 1 65 - 2 - HG LEU 70 - HE2 LYS 88 lone 1 65 - 2 - HG LEU 70 - HE3 LYS 88 lone 1 65 - 2 - HG LEU 70 - HE2 LYS 58 lone 1 33 - 3 - QB ALA 3 - HE2 LYS 88 lone 1 100 - 1 - QB ALA 3 - HE3 LYS 88 lone 1 100 - 1 - QB ALA 3 - HE2 LYS 58 lone 1 60 - 1 - QB ALA 47 - HE2 LYS 58 lone 0 33 - 1 - Peak 3471 from cnoeabs.peaks (1.69, 2.88, 41.89 ppm; 3.65 A): 2 out of 18 assignments used, quality = 0.99: * HB3 LYS 88 + HE2 LYS 88 OK 92 100 - 92 - 4.8=43, 3.0/3444=12...(40) HB3 LYS 88 + HE3 LYS 88 OK 92 100 - 92 - 4.8=43, 3.0/3444=12...(40) HB3 ARG 66 - HE2 LYS 88 OK 30 85 - 35 - 2.9/2059=3, 3438/3.8=3...(16) HB3 ARG 66 - HE3 LYS 88 OK 30 85 - 35 - 2.9/2059=4, 3438/3.8=3...(16) HG12 ILE 23 - HE2 LYS 88 OK 22 75 - 29 - 3438/3.8=3, 3.2/9053=3...(17) HG12 ILE 23 - HE3 LYS 88 OK 22 75 - 29 - 3438/3.8=3, 3.2/9053=3...(17) HB VAL 25 - HE2 LYS 88 OK 20 94 - 21 - 3438/3.8=3, 3427/3.8=2...(10) HB VAL 25 - HE3 LYS 88 OK 20 94 - 21 - 3438/3.8=3, 3427/3.8=2...(10) HB3 LYS 31 - HE2 LYS 88 OK 17 95 - 18 - 3438/3.8=3, 3405/4.8=3...(6) HB3 LYS 31 - HE3 LYS 88 OK 17 94 - 18 - 3438/3.8=3, 3405/4.8=3...(6) HB3 LYS 31 - HE2 LYS 58 OK 14 54 - 26 - 850/3.0=3, ~1844=2...(8) HB3 LYS 88 - HE2 LYS 58 OK 13 61 - 22 - 3.0/3443=2, 1.8/3410=2...(11) HB3 ARG 66 - HE2 LYS 58 OK 12 46 - 26 - 9709/4.8=3, ~9556=2...(10) HB2 GLN 96 - HE2 LYS 88 poor 9 70 - 13 - 10136/3.8=2, 3427/3.8=1...(4) HB2 GLN 96 - HE3 LYS 88 poor 9 69 - 14 - 10136/3.8=2, 3427/3.8=1...(4) HB VAL 25 - HE2 LYS 58 poor 6 53 - 11 - ~9555=3, 2.1/9557=1, 3421=1 HB2 GLN 96 - HE2 LYS 58 lone 2 35 - 5 - HG12 ILE 23 - HE2 LYS 58 lone 2 39 - 5 - Peak 3472 from cnoeabs.peaks (1.20, 2.88, 41.89 ppm; 2.82 A): 2 out of 21 assignments used, quality = 0.97: * HG2 LYS 88 + HE2 LYS 88 OK 82 100 - 82 - 3.8=41, 1.8/3444=10...(39) HG2 LYS 88 + HE3 LYS 88 OK 82 100 - 82 - 3.8=41, 1.8/3444=10...(39) HG2 LYS 84 - HE2 LYS 88 OK 21 99 - 21 - 3439/3.8=3, 3461/3.0=2...(7) HG2 LYS 84 - HE3 LYS 88 OK 21 99 - 21 - 3439/3.8=3, 3461/3.0=2...(7) HD2 LYS 84 - HE3 LYS 88 OK 19 100 - 19 - 3439/3.8=3, 3461/3.0=2...(8) HD2 LYS 84 - HE2 LYS 88 OK 19 100 - 19 - 3439/3.8=3, 3461/3.0=2...(8) HG13 ILE 23 - HE2 LYS 88 OK 12 73 - 16 - 3.2/9053=1, 3439/3.8=1...(7) HG13 ILE 23 - HE3 LYS 88 OK 11 73 - 16 - 3.2/9053=1, 3439/3.8=1...(7) HB2 LEU 12 - HE2 LYS 88 OK 10 96 - 11 - 3439/3.8=2, 205/3.0=1...(4) HB2 LEU 12 - HE3 LYS 88 OK 10 95 - 11 - 3439/3.8=2, 205/3.0=1...(4) HG2 LYS 88 - HE2 LYS 58 poor 8 61 - 13 - 3432=2, 1.8/3443=2, 3426/3.0=1 HB3 LEU 15 - HE2 LYS 58 lone 4 43 - 8 - ~9551=2, ~9555=1, ~9553=1 HD3 LYS 52 - HE2 LYS 88 lone 2 59 - 4 - HD3 LYS 52 - HE3 LYS 88 lone 2 59 - 4 - HD3 LYS 52 - HE2 LYS 58 lone 2 29 - 7 - HG2 LYS 84 - HE2 LYS 58 lone 2 59 - 3 - HD2 LYS 84 - HE2 LYS 58 lone 2 61 - 3 - HB3 LEU 15 - HE3 LYS 88 lone 1 80 - 1 - HB3 LEU 15 - HE2 LYS 88 lone 1 81 - 1 - HB2 LEU 12 - HE2 LYS 58 lone 1 55 - 2 - HG13 ILE 23 - HE2 LYS 58 lone 1 38 - 2 - Peak 3473 from cnoeabs.peaks (1.32, 2.88, 41.89 ppm; 2.73 A): 2 out of 18 assignments used, quality = 0.95: * HG3 LYS 88 + HE2 LYS 88 OK 78 100 - 78 - 3.8=37, 3444/1.8=10...(36) HG3 LYS 88 + HE3 LYS 88 OK 78 100 - 78 - 3.8=37, 3444/1.8=10...(36) HG LEU 83 - HE2 LYS 88 OK 27 77 - 35 - 2.1/10084=8, ~10578=5...(12) HG LEU 83 - HE3 LYS 88 OK 26 77 - 35 - 2.1/10084=8, ~10578=5...(12) HG2 ARG 66 - HE2 LYS 88 OK 15 77 - 19 - 2059/1.8=2, 2.8/2077=2...(12) HG2 ARG 66 - HE3 LYS 88 OK 15 77 - 19 - 2.8/2077=2, 2059/1.8=2...(12) HG3 LYS 88 - HE2 LYS 58 poor 8 61 - 13 - 3443=2, 1.8/3432=1, 3437/3.0=1 HG2 ARG 66 - HE2 LYS 58 poor 5 40 - 13 - ~9556=2, 9711/4.8=1, ~10441=1 HB2 LYS 13 - HE2 LYS 58 lone 5 57 - 9 - 255/3.0=2, ~9556=1 HG LEU 83 - HE2 LYS 58 lone 3 40 - 8 - 2.1/10578=2 HB3 LYS 98 - HE2 LYS 88 lone 3 99 - 3 - HB3 LYS 98 - HE3 LYS 88 lone 3 98 - 3 - QB ALA 93 - HE2 LYS 88 lone 2 99 - 2 - QB ALA 93 - HE3 LYS 88 lone 2 99 - 2 - HB2 LYS 13 - HE2 LYS 88 lone 2 98 - 2 - HB2 LYS 13 - HE3 LYS 88 lone 2 97 - 2 - HB3 LYS 98 - HE2 LYS 58 lone 1 58 - 2 - QB ALA 93 - HE2 LYS 58 lone 0 59 - 1 - Peak 3474 from cnoeabs.peaks (1.52, 2.88, 41.89 ppm; 2.44 A): 4 out of 30 assignments used, quality = 1.00: HD3 LYS 88 + HE2 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) * HD2 LYS 88 + HE2 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) HD2 LYS 88 + HE3 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) HD3 LYS 88 + HE3 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) HB3 LEU 83 - HE2 LYS 88 OK 14 65 - 22 - 3.1/10578=5, ~10578=2...(8) HB3 LEU 83 - HE3 LYS 88 OK 14 65 - 22 - 3.1/10578=5, ~10578=2...(8) HB3 LYS 58 - HE2 LYS 58 OK 13 38 - 35 - 4.8=13, 3.0/1790=5...(13) HB3 LYS 84 - HE3 LYS 88 OK 13 100 - 13 - 3442/3.8=1, 3.0/3483=1 HB3 LYS 84 - HE2 LYS 88 OK 13 100 - 13 - 3442/3.8=1, 3.0/3483=1 HB3 LYS 58 - HE2 LYS 88 poor 10 73 - 14 - 3.0/1790=2, 3.6/1823=2...(6) HB3 LYS 58 - HE3 LYS 88 poor 10 73 - 13 - 3.0/1790=2, 3.6/1823=2...(7) HD3 LYS 88 - HE2 LYS 58 poor 7 61 - 12 - 3465=1 HD2 LYS 88 - HE2 LYS 58 poor 7 61 - 12 - 3465=1 HG LEU 12 - HE2 LYS 88 lone 6 100 - 6 - HG LEU 12 - HE3 LYS 88 lone 6 99 - 6 - HB3 LEU 83 - HE2 LYS 58 lone 2 33 - 7 - 3.1/10578=1 HG LEU 109 - HE2 LYS 58 lone 2 56 - 3 - QB ALA 73 - HE3 LYS 88 lone 2 100 - 2 - QB ALA 73 - HE2 LYS 88 lone 2 100 - 2 - HG LEU 109 - HE3 LYS 88 lone 2 97 - 2 - HG LEU 109 - HE2 LYS 88 lone 2 97 - 2 - HB3 LEU 109 - HE2 LYS 58 lone 1 35 - 4 - HB3 LYS 84 - HE2 LYS 58 lone 1 61 - 2 - HB3 LEU 109 - HE2 LYS 88 lone 1 70 - 1 - HB3 LEU 109 - HE3 LYS 88 lone 1 69 - 1 - HG LEU 12 - HE2 LYS 58 lone 1 60 - 1 - HB3 LEU 51 - HE2 LYS 88 lone 0 63 - 1 - HB3 LEU 51 - HE3 LYS 88 lone 0 63 - 1 - QB ALA 73 - HE2 LYS 58 lone 0 61 - 1 - HB3 LEU 51 - HE2 LYS 58 lone 0 32 - 0 - Peak 3475 from cnoeabs.peaks (1.52, 2.88, 41.89 ppm; 2.44 A): 4 out of 30 assignments used, quality = 1.00: * HD3 LYS 88 + HE2 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) HD2 LYS 88 + HE2 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) HD2 LYS 88 + HE3 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) HD3 LYS 88 + HE3 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) HB3 LEU 83 - HE2 LYS 88 OK 14 65 - 22 - 3.1/10578=5, ~10578=2...(8) HB3 LEU 83 - HE3 LYS 88 OK 14 65 - 22 - 3.1/10578=5, ~10578=2...(8) HB3 LYS 58 - HE2 LYS 58 OK 13 38 - 35 - 4.8=13, 3.0/1790=5...(13) HB3 LYS 84 - HE3 LYS 88 OK 13 100 - 13 - 3442/3.8=1, 3.0/3483=1 HB3 LYS 84 - HE2 LYS 88 OK 13 100 - 13 - 3442/3.8=1, 3.0/3483=1 HB3 LYS 58 - HE2 LYS 88 poor 10 73 - 14 - 3.0/1790=2, 3.6/1823=2...(6) HB3 LYS 58 - HE3 LYS 88 poor 10 73 - 13 - 3.0/1790=2, 3.6/1823=2...(7) HD3 LYS 88 - HE2 LYS 58 poor 7 61 - 12 - 3465=1 HD2 LYS 88 - HE2 LYS 58 poor 7 61 - 12 - 3465=1 HG LEU 12 - HE2 LYS 88 lone 6 100 - 6 - HG LEU 12 - HE3 LYS 88 lone 6 99 - 6 - HB3 LEU 83 - HE2 LYS 58 lone 2 33 - 7 - 3.1/10578=1 HG LEU 109 - HE2 LYS 58 lone 2 56 - 3 - QB ALA 73 - HE3 LYS 88 lone 2 100 - 2 - QB ALA 73 - HE2 LYS 88 lone 2 100 - 2 - HG LEU 109 - HE3 LYS 88 lone 2 97 - 2 - HG LEU 109 - HE2 LYS 88 lone 2 97 - 2 - HB3 LEU 109 - HE2 LYS 58 lone 1 35 - 4 - HB3 LYS 84 - HE2 LYS 58 lone 1 61 - 2 - HB3 LEU 109 - HE2 LYS 88 lone 1 70 - 1 - HB3 LEU 109 - HE3 LYS 88 lone 1 69 - 1 - HG LEU 12 - HE2 LYS 58 lone 1 60 - 1 - HB3 LEU 51 - HE2 LYS 88 lone 0 63 - 1 - HB3 LEU 51 - HE3 LYS 88 lone 0 63 - 1 - QB ALA 73 - HE2 LYS 58 lone 0 61 - 1 - HB3 LEU 51 - HE2 LYS 58 lone 0 32 - 0 - Peak 3476 from cnoeabs.peaks (2.88, 2.88, 41.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 88 + HE2 LYS 88 OK 100 100 - 100 HE3 LYS 88 + HE3 LYS 88 OK 100 100 - 100 HE2 LYS 58 + HE2 LYS 58 OK 55 55 - 100 Peak 3477 from cnoeabs.peaks (2.88, 2.88, 41.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 88 + HE3 LYS 88 OK 100 100 - 100 HE2 LYS 88 + HE2 LYS 88 OK 100 100 - 100 HE2 LYS 58 + HE2 LYS 58 OK 51 51 - 100 Reference assignment not found: HE3 LYS 88 - HE2 LYS 88 Peak 3480 from cnoeabs.peaks (4.50, 2.88, 41.89 ppm; 4.22 A): 4 out of 33 assignments used, quality = 1.00: * HA LYS 88 + HE3 LYS 88 OK 87 100 - 87 - 5.8=38, 3396/3.8=15...(29) HA LYS 88 + HE2 LYS 88 OK 87 100 - 87 - 5.8=38, 3396/3.8=15...(29) HA GLN 89 + HE3 LYS 88 OK 50 100 - 50 - 3436/3.8=9, 3425/3.8=8...(15) HA GLN 89 + HE2 LYS 88 OK 49 100 - 50 - 3436/3.8=9, 3425/3.8=8...(15) HA GLN 19 - HE3 LYS 88 OK 14 100 - 14 - 3436/3.8=2, 3425/3.8=2...(6) HA GLN 19 - HE2 LYS 88 OK 14 100 - 14 - 3436/3.8=2, 3425/3.8=2...(6) HA LYS 88 - HE2 LYS 58 OK 12 58 - 21 - 3.0/3410=3, 3.9/3443=2...(7) HA TRP 60 - HE2 LYS 58 poor 9 54 - 17 - 6.4/9592=5, ~6844=1...(7) HA TRP 60 - HE2 LYS 88 lone 8 98 - 8 - 6.4/9592=2 HA TRP 60 - HE3 LYS 88 lone 8 98 - 8 - 6.4/9592=2 HA ASN 68 - HE3 LYS 88 lone 7 99 - 7 - 3436/3.8=1, 3403/4.8=1 HA ASN 68 - HE2 LYS 88 lone 7 98 - 7 - 3436/3.8=1, 3403/4.8=1 HA ASN 68 - HE2 LYS 58 poor 6 54 - 11 - ~6902=1, ~6901=1...(5) HA PRO 100 - HE2 LYS 88 lone 5 100 - 5 - HA PRO 100 - HE3 LYS 88 lone 5 100 - 5 - HA ALA 45 - HE2 LYS 58 lone 4 53 - 8 - ~8293=1, 9272/3.0=1 HA ALA 45 - HE3 LYS 88 lone 4 97 - 4 - HA ALA 45 - HE2 LYS 88 lone 4 97 - 4 - HA SER 4 - HE3 LYS 88 lone 3 100 - 3 - HA SER 4 - HE2 LYS 88 lone 3 99 - 3 - HA TYR 39 - HE3 LYS 88 lone 2 84 - 3 - HA TYR 39 - HE2 LYS 88 lone 2 83 - 3 - HA SER 107 - HE3 LYS 88 lone 2 95 - 2 - HA SER 107 - HE2 LYS 88 lone 2 94 - 2 - HA SER 9 - HE3 LYS 88 lone 2 79 - 3 - HA GLN 89 - HE2 LYS 58 lone 2 57 - 4 - HA SER 9 - HE2 LYS 88 lone 2 78 - 3 - HA SER 9 - HE2 LYS 58 lone 1 39 - 4 - HA GLN 19 - HE2 LYS 58 lone 1 57 - 2 - HA PRO 100 - HE2 LYS 58 lone 1 57 - 2 - HA SER 4 - HE2 LYS 58 lone 1 56 - 1 - HA SER 107 - HE2 LYS 58 lone 1 50 - 1 - HA TYR 39 - HE2 LYS 58 lone 0 42 - 1 - Peak 3481 from cnoeabs.peaks (1.39, 2.88, 41.89 ppm; 3.13 A): 2 out of 39 assignments used, quality = 0.96: * HB2 LYS 88 + HE3 LYS 88 OK 80 100 - 80 - 4.8=27, 3.0/3444=9...(38) HB2 LYS 88 + HE2 LYS 88 OK 80 100 - 80 - 4.8=27, 3.0/3444=9...(38) HD3 LYS 58 - HE2 LYS 58 OK 37 37 - 100 - 3.0=100 HD3 LYS 58 - HE3 LYS 88 OK 29 77 - 37 - 1823=5, 1823/1.8=5...(16) HD3 LYS 58 - HE2 LYS 88 OK 29 77 - 38 - 1823=5, 1823/1.8=4...(15) HG3 LYS 84 - HE3 LYS 88 OK 25 96 - 27 - 3437/3.8=3, 1.8/3483=3...(12) HG3 LYS 84 - HE2 LYS 88 OK 25 95 - 27 - 3437/3.8=3, 1.8/3483=3...(12) HD3 LYS 84 - HE3 LYS 88 OK 22 92 - 24 - 3437/3.8=3, 1.8/3483=2...(12) HD3 LYS 84 - HE2 LYS 88 OK 22 91 - 24 - 3437/3.8=3, 1.8/3483=2...(12) HG3 LYS 31 - HE3 LYS 88 OK 13 91 - 14 - 870/4.8=3, 3437/3.8=2...(4) HG3 LYS 31 - HE2 LYS 88 OK 13 90 - 14 - 870/4.8=3, 3437/3.8=2...(4) HG3 LYS 31 - HE2 LYS 58 OK 10 47 - 22 - 874/3.0=2, 1844/1.8=2...(6) HB2 LYS 88 - HE2 LYS 58 poor 9 58 - 15 - 3.0/3443=2, 3.0/3432=1...(5) HG2 LYS 31 - HE3 LYS 88 poor 9 73 - 12 - 859/4.8=2, 3437/3.8=1...(4) HG2 LYS 31 - HE2 LYS 88 poor 9 73 - 12 - 859/4.8=2, 3437/3.8=1...(4) HG2 LYS 31 - HE2 LYS 58 poor 7 35 - 19 - 861/3.0=3, ~1844=2...(7) HB3 LYS 52 - HE3 LYS 88 lone 6 100 - 6 - 3437/3.8=1 HB3 LYS 52 - HE2 LYS 88 lone 6 100 - 6 - 3437/3.8=1 HB3 LYS 52 - HE2 LYS 58 lone 6 57 - 10 - QB ALA 64 - HE2 LYS 58 lone 4 51 - 8 - HG LEU 17 - HE2 LYS 88 lone 3 99 - 3 - HG LEU 17 - HE3 LYS 88 lone 3 99 - 3 - HG3 LYS 84 - HE2 LYS 58 lone 3 51 - 6 - QB ALA 64 - HE2 LYS 88 lone 3 95 - 3 - QB ALA 64 - HE3 LYS 88 lone 3 96 - 3 - HD3 LYS 84 - HE2 LYS 58 lone 3 48 - 5 - HG LEU 17 - HE2 LYS 58 lone 2 56 - 4 - HG13 ILE 11 - HE2 LYS 58 lone 2 36 - 5 - HG13 ILE 11 - HE3 LYS 88 lone 2 75 - 2 - HG13 ILE 11 - HE2 LYS 88 lone 2 75 - 2 - QB ALA 47 - HE3 LYS 88 lone 1 65 - 2 - QB ALA 47 - HE2 LYS 88 lone 1 65 - 2 - HG LEU 70 - HE2 LYS 88 lone 1 65 - 2 - HG LEU 70 - HE3 LYS 88 lone 1 65 - 2 - QB ALA 3 - HE2 LYS 88 lone 1 100 - 1 - QB ALA 3 - HE3 LYS 88 lone 1 100 - 1 - HG LEU 70 - HE2 LYS 58 lone 1 31 - 3 - QB ALA 3 - HE2 LYS 58 lone 1 57 - 1 - QB ALA 47 - HE2 LYS 58 lone 0 31 - 1 - Peak 3482 from cnoeabs.peaks (1.69, 2.88, 41.89 ppm; 3.65 A): 2 out of 18 assignments used, quality = 0.99: * HB3 LYS 88 + HE3 LYS 88 OK 92 100 - 92 - 4.8=43, 3.0/3444=12...(40) HB3 LYS 88 + HE2 LYS 88 OK 92 100 - 92 - 4.8=43, 3.0/3444=12...(40) HB3 ARG 66 - HE3 LYS 88 OK 30 85 - 36 - 2.9/2059=4, 3438/3.8=3...(16) HB3 ARG 66 - HE2 LYS 88 OK 30 85 - 35 - 2.9/2059=4, 3438/3.8=3...(16) HG12 ILE 23 - HE3 LYS 88 OK 22 75 - 29 - 3438/3.8=3, 3.2/9053=3...(17) HG12 ILE 23 - HE2 LYS 88 OK 22 75 - 29 - 3438/3.8=3, 3.2/9053=3...(17) HB VAL 25 - HE3 LYS 88 OK 20 94 - 21 - 3438/3.8=3, 3427/3.8=2...(10) HB VAL 25 - HE2 LYS 88 OK 20 94 - 21 - 3438/3.8=3, 3427/3.8=2...(10) HB3 LYS 31 - HE3 LYS 88 OK 17 95 - 18 - 3438/3.8=3, 3405/4.8=3...(6) HB3 LYS 31 - HE2 LYS 88 OK 17 94 - 18 - 3438/3.8=3, 3405/4.8=3...(6) HB3 LYS 31 - HE2 LYS 58 OK 13 50 - 25 - 850/3.0=3, ~1844=2...(8) HB3 LYS 88 - HE2 LYS 58 OK 12 58 - 22 - 3.0/3443=2, 1.8/3410=2...(11) HB3 ARG 66 - HE2 LYS 58 OK 11 43 - 26 - 9709/4.8=3, ~9556=2...(10) HB2 GLN 96 - HE3 LYS 88 poor 9 70 - 14 - 10136/3.8=2, 3427/3.8=1...(4) HB2 GLN 96 - HE2 LYS 88 poor 9 69 - 14 - 10136/3.8=2, 3427/3.8=1...(4) HB VAL 25 - HE2 LYS 58 poor 5 50 - 10 - ~9555=3, 3421=1, 2.1/9557=1 HB2 GLN 96 - HE2 LYS 58 lone 2 33 - 5 - HG12 ILE 23 - HE2 LYS 58 lone 2 36 - 4 - Peak 3483 from cnoeabs.peaks (1.20, 2.88, 41.89 ppm; 2.82 A): 2 out of 21 assignments used, quality = 0.97: * HG2 LYS 88 + HE3 LYS 88 OK 82 100 - 82 - 3.8=41, 1.8/3444=10...(39) HG2 LYS 88 + HE2 LYS 88 OK 82 100 - 82 - 3.8=41, 1.8/3444=10...(39) HG2 LYS 84 - HE3 LYS 88 OK 21 99 - 21 - 3439/3.8=3, 3461/3.0=2...(7) HG2 LYS 84 - HE2 LYS 88 OK 21 99 - 21 - 3439/3.8=3, 3461/3.0=2...(7) HD2 LYS 84 - HE3 LYS 88 OK 19 100 - 19 - 3439/3.8=3, 3461/3.0=2...(8) HD2 LYS 84 - HE2 LYS 88 OK 19 100 - 19 - 3439/3.8=3, 3461/3.0=2...(8) HG13 ILE 23 - HE3 LYS 88 OK 12 73 - 16 - 3.2/9053=1, 3439/3.8=1...(7) HG13 ILE 23 - HE2 LYS 88 OK 11 73 - 16 - 3.2/9053=1, 3439/3.8=1...(7) HB2 LEU 12 - HE3 LYS 88 OK 10 96 - 11 - 3439/3.8=2, 205/3.0=1...(4) HB2 LEU 12 - HE2 LYS 88 OK 10 95 - 11 - 3439/3.8=2, 205/3.0=1...(4) HG2 LYS 88 - HE2 LYS 58 poor 7 58 - 13 - 3432=2, 1.8/3443=2, 3426/3.0=1 HB3 LEU 15 - HE2 LYS 58 lone 3 40 - 8 - ~9551=2, ~9555=1, ~9553=1 HD3 LYS 52 - HE3 LYS 88 lone 2 59 - 4 - HD3 LYS 52 - HE2 LYS 88 lone 2 59 - 4 - HD3 LYS 52 - HE2 LYS 58 lone 2 27 - 7 - HG2 LYS 84 - HE2 LYS 58 lone 2 55 - 3 - HD2 LYS 84 - HE2 LYS 58 lone 2 57 - 3 - HB3 LEU 15 - HE3 LYS 88 lone 1 81 - 1 - HB3 LEU 15 - HE2 LYS 88 lone 1 80 - 1 - HB2 LEU 12 - HE2 LYS 58 lone 1 51 - 2 - HG13 ILE 23 - HE2 LYS 58 lone 1 35 - 2 - Peak 3484 from cnoeabs.peaks (1.32, 2.88, 41.89 ppm; 2.73 A): 2 out of 18 assignments used, quality = 0.95: * HG3 LYS 88 + HE3 LYS 88 OK 78 100 - 78 - 3.8=37, 3444/1.8=10...(36) HG3 LYS 88 + HE2 LYS 88 OK 78 100 - 78 - 3.8=37, 3444/1.8=10...(36) HG LEU 83 - HE3 LYS 88 OK 27 77 - 35 - 2.1/10084=8, ~10578=5...(12) HG LEU 83 - HE2 LYS 88 OK 26 77 - 35 - 2.1/10084=8, ~10578=5...(12) HG2 ARG 66 - HE3 LYS 88 OK 15 77 - 20 - 2.8/2077=2, 1.8/2068=2...(12) HG2 ARG 66 - HE2 LYS 88 OK 15 77 - 20 - 2.8/2077=2, 2059/1.8=2...(12) HG3 LYS 88 - HE2 LYS 58 poor 7 58 - 12 - 3443=2, 1.8/3432=1, 3437/3.0=1 HG2 ARG 66 - HE2 LYS 58 poor 5 37 - 13 - ~9556=2, 9711/4.8=1, ~10441=1 HB2 LYS 13 - HE2 LYS 58 lone 5 53 - 9 - 255/3.0=2, ~9556=1 HB3 LYS 98 - HE3 LYS 88 lone 3 99 - 3 - HG LEU 83 - HE2 LYS 58 lone 3 37 - 8 - 2.1/10578=2 HB3 LYS 98 - HE2 LYS 88 lone 3 98 - 3 - QB ALA 93 - HE3 LYS 88 lone 2 99 - 2 - QB ALA 93 - HE2 LYS 88 lone 2 99 - 2 - HB2 LYS 13 - HE3 LYS 88 lone 2 98 - 2 - HB2 LYS 13 - HE2 LYS 88 lone 2 97 - 2 - HB3 LYS 98 - HE2 LYS 58 lone 1 54 - 2 - QB ALA 93 - HE2 LYS 58 lone 0 55 - 1 - Peak 3485 from cnoeabs.peaks (1.52, 2.88, 41.89 ppm; 2.44 A): 4 out of 30 assignments used, quality = 1.00: * HD2 LYS 88 + HE3 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) HD3 LYS 88 + HE3 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) HD2 LYS 88 + HE2 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) HD3 LYS 88 + HE2 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) HB3 LEU 83 - HE3 LYS 88 OK 14 65 - 22 - 3.1/10578=5, ~10578=2...(8) HB3 LEU 83 - HE2 LYS 88 OK 14 65 - 22 - 3.1/10578=5, ~10578=2...(8) HB3 LYS 84 - HE3 LYS 88 OK 13 100 - 13 - 3441/3.8=1, 3.0/3483=1 HB3 LYS 84 - HE2 LYS 88 OK 13 100 - 13 - 3442/3.8=1, 3.0/3483=1 HB3 LYS 58 - HE2 LYS 58 OK 12 35 - 34 - 4.8=13, 3.0/1790=5...(13) HB3 LYS 58 - HE2 LYS 88 poor 9 73 - 13 - 3.0/1790=2, 3.6/1823=2...(6) HB3 LYS 58 - HE3 LYS 88 poor 9 73 - 13 - 3.0/1790=2, 3.6/1823=2...(5) HD3 LYS 88 - HE2 LYS 58 poor 7 58 - 12 - 3454=1 HD2 LYS 88 - HE2 LYS 58 poor 7 58 - 12 - 3454=1 HG LEU 12 - HE3 LYS 88 lone 6 100 - 6 - HG LEU 12 - HE2 LYS 88 lone 6 99 - 6 - HB3 LEU 83 - HE2 LYS 58 lone 2 31 - 7 - 3.1/10578=1 QB ALA 73 - HE3 LYS 88 lone 2 100 - 2 - QB ALA 73 - HE2 LYS 88 lone 2 100 - 2 - HG LEU 109 - HE2 LYS 58 lone 2 53 - 3 - HG LEU 109 - HE3 LYS 88 lone 2 97 - 2 - HG LEU 109 - HE2 LYS 88 lone 2 97 - 2 - HB3 LEU 109 - HE2 LYS 58 lone 1 33 - 4 - HB3 LYS 84 - HE2 LYS 58 lone 1 57 - 2 - HB3 LEU 109 - HE3 LYS 88 lone 1 70 - 1 - HB3 LEU 109 - HE2 LYS 88 lone 1 69 - 1 - HG LEU 12 - HE2 LYS 58 lone 1 56 - 1 - HB3 LEU 51 - HE3 LYS 88 lone 0 63 - 1 - HB3 LEU 51 - HE2 LYS 88 lone 0 63 - 1 - QB ALA 73 - HE2 LYS 58 lone 0 57 - 1 - HB3 LEU 51 - HE2 LYS 58 lone 0 30 - 0 - Peak 3486 from cnoeabs.peaks (1.52, 2.88, 41.89 ppm; 2.44 A): 4 out of 30 assignments used, quality = 1.00: HD2 LYS 88 + HE3 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) * HD3 LYS 88 + HE3 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) HD2 LYS 88 + HE2 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) HD3 LYS 88 + HE2 LYS 88 OK 76 100 - 76 - 3.0=54, 3.0/3444=5...(24) HB3 LEU 83 - HE3 LYS 88 OK 14 65 - 22 - 3.1/10578=5, ~10578=2...(8) HB3 LEU 83 - HE2 LYS 88 OK 14 65 - 22 - 3.1/10578=5, ~10578=2...(8) HB3 LYS 84 - HE3 LYS 88 OK 13 100 - 13 - 3441/3.8=1, 3.0/3483=1 HB3 LYS 84 - HE2 LYS 88 OK 13 100 - 13 - 3442/3.8=1, 3.0/3483=1 HB3 LYS 58 - HE2 LYS 58 OK 12 35 - 34 - 4.8=13, 3.0/1790=5...(13) HB3 LYS 58 - HE2 LYS 88 poor 9 73 - 13 - 3.0/1790=2, 3.6/1823=2...(6) HB3 LYS 58 - HE3 LYS 88 poor 9 73 - 13 - 3.0/1790=2, 3.6/1823=2...(5) HD3 LYS 88 - HE2 LYS 58 poor 7 58 - 12 - 3454=1 HD2 LYS 88 - HE2 LYS 58 poor 7 58 - 12 - 3454=1 HG LEU 12 - HE3 LYS 88 lone 6 100 - 6 - HG LEU 12 - HE2 LYS 88 lone 6 99 - 6 - HB3 LEU 83 - HE2 LYS 58 lone 2 31 - 7 - 3.1/10578=1 QB ALA 73 - HE3 LYS 88 lone 2 100 - 2 - QB ALA 73 - HE2 LYS 88 lone 2 100 - 2 - HG LEU 109 - HE2 LYS 58 lone 2 53 - 3 - HG LEU 109 - HE3 LYS 88 lone 2 97 - 2 - HG LEU 109 - HE2 LYS 88 lone 2 97 - 2 - HB3 LEU 109 - HE2 LYS 58 lone 1 33 - 4 - HB3 LYS 84 - HE2 LYS 58 lone 1 57 - 2 - HB3 LEU 109 - HE3 LYS 88 lone 1 70 - 1 - HB3 LEU 109 - HE2 LYS 88 lone 1 69 - 1 - HG LEU 12 - HE2 LYS 58 lone 1 56 - 1 - HB3 LEU 51 - HE3 LYS 88 lone 0 63 - 1 - HB3 LEU 51 - HE2 LYS 88 lone 0 63 - 1 - QB ALA 73 - HE2 LYS 58 lone 0 57 - 1 - HB3 LEU 51 - HE2 LYS 58 lone 0 30 - 0 - Peak 3487 from cnoeabs.peaks (2.88, 2.88, 41.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 88 + HE3 LYS 88 OK 100 100 - 100 HE2 LYS 88 + HE2 LYS 88 OK 100 100 - 100 HE2 LYS 58 + HE2 LYS 58 OK 51 51 - 100 Reference assignment not found: HE2 LYS 88 - HE3 LYS 88 Peak 3488 from cnoeabs.peaks (2.88, 2.88, 41.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 88 + HE3 LYS 88 OK 100 100 - 100 HE2 LYS 88 + HE2 LYS 88 OK 100 100 - 100 HE2 LYS 58 + HE2 LYS 58 OK 48 48 - 100 Peak 3490 from cnoeabs.peaks (8.32, 4.50, 55.01 ppm; 3.46 A): 1 out of 6 assignments used, quality = 1.00: * H GLN 89 + HA GLN 89 OK 100 100 - 100 - 2.9=100 H ILE 77 - HA GLN 89 poor 9 88 - 10 - 3499/3.0=3, 3508/3.0=2 H GLU 110 - HA GLN 89 lone 7 73 - 10 - 3508/3.0=2, 3499/3.0=1, 7576=1 H GLN 89 - HA TRP 60 lone 7 76 - 9 - 7576=2 H ILE 77 - HA TRP 60 lone 1 60 - 1 - H GLU 110 - HA TRP 60 lone 0 48 - 1 - Peak 3491 from cnoeabs.peaks (4.50, 4.50, 55.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 89 + HA GLN 89 OK 100 100 - 100 HA TRP 60 + HA TRP 60 OK 74 74 - 100 Peak 3492 from cnoeabs.peaks (1.86, 4.50, 55.01 ppm; 3.61 A): 1 out of 24 assignments used, quality = 1.00: * HB2 GLN 89 + HA GLN 89 OK 100 100 - 100 - 3.0=100 HB3 GLN 96 - HA GLN 89 OK 30 97 - 31 - 3510/3.0=4, 11185/5.9=3...(12) HB3 GLN 86 - HA GLN 89 OK 19 82 - 23 - 1.8/515=2, 3510/3.0=2 HB VAL 76 - HA GLN 89 OK 13 98 - 13 - 2405/2.9=2, 9963/4.0=2...(5) HB3 LEU 12 - HA GLN 89 OK 11 100 - 11 - ~7570=1, 7577/2.9=1, 3510/3.0=1 HB3 ARG 44 - HA GLN 89 poor 10 84 - 12 - 3500=2, 3510/3.0=2...(4) HB2 GLN 89 - HA TRP 60 poor 8 76 - 11 - 3500=2, 1.8/3509=2, 4.0/3490=1 HB3 GLU 110 - HA GLN 89 poor 8 77 - 10 - 3.6/3490=1 HB2 GLU 110 - HA GLN 89 lone 7 73 - 9 - 3.6/3490=1 HB2 LEU 17 - HA GLN 89 lone 4 100 - 4 - HB3 GLU 56 - HA TRP 60 lone 3 57 - 6 - 1725/3.6=1 HB3 ARG 44 - HA TRP 60 lone 3 57 - 4 - HB VAL 76 - HA TRP 60 lone 2 71 - 3 - HB2 LEU 17 - HA TRP 60 lone 2 76 - 3 - HB3 GLU 56 - HA GLN 89 lone 2 84 - 2 - HG3 GLU 56 - HA TRP 60 lone 1 41 - 3 - HB VAL 103 - HA GLN 89 lone 1 99 - 1 - HB3 GLN 86 - HA TRP 60 lone 1 55 - 2 - HB3 LEU 12 - HA TRP 60 lone 1 75 - 1 - HG3 GLU 56 - HA GLN 89 lone 1 63 - 2 - HB3 GLN 96 - HA TRP 60 lone 1 70 - 1 - HB VAL 103 - HA TRP 60 lone 1 72 - 1 - HB3 GLU 110 - HA TRP 60 lone 0 51 - 1 - HB2 GLU 110 - HA TRP 60 lone 0 48 - 1 - Peak 3493 from cnoeabs.peaks (1.95, 4.50, 55.01 ppm; 3.43 A): 1 out of 34 assignments used, quality = 1.00: * HB3 GLN 89 + HA GLN 89 OK 100 100 - 100 - 3.0=100 HB3 GLN 19 - HA GLN 89 OK 21 84 - 25 - 524=5, 1.8/515=2...(8) HG2 PRO 100 - HA GLN 89 OK 17 99 - 17 - 2820=2, 2.3/2804=2...(8) HG3 PRO 100 - HA GLN 89 OK 17 99 - 17 - 2820=2, 2.3/2804=2...(8) HG13 ILE 90 - HA GLN 89 OK 12 100 - 12 - 3563/3.6=4, 7578/2.9=1...(4) HB3 GLN 89 - HA TRP 60 lone 8 76 - 10 - 3509=2, 1.8/3500=1, 4.0/3490=1 HB3 GLU 63 - HA GLN 89 lone 7 99 - 7 - 1972/3.6=2, 4.0/3498=1 HB3 GLN 19 - HA TRP 60 poor 7 57 - 12 - ~3141=2, 524=2...(5) HB2 GLU 54 - HA GLN 89 lone 6 100 - 6 - HB3 LEU 70 - HA TRP 60 lone 5 75 - 7 - 4.6/6956=2, 2213/3.0=1 HB2 GLU 94 - HA GLN 89 lone 5 84 - 6 - HB ILE 90 - HA GLN 89 lone 5 71 - 7 - HB2 LYS 31 - HA GLN 89 lone 5 85 - 6 - ~7569=1, 7578/2.9=1 HB3 GLU 63 - HA TRP 60 lone 5 72 - 6 - ~9668=2, 4.0/3498=1, ~6841=1 HB VAL 69 - HA GLN 89 lone 4 94 - 5 - HG2 PRO 100 - HA TRP 60 lone 4 74 - 6 - HG3 PRO 100 - HA TRP 60 lone 4 74 - 6 - HB VAL 69 - HA TRP 60 lone 4 66 - 6 - 4.0/6925=1 HB3 LEU 70 - HA GLN 89 lone 4 100 - 4 - HB3 GLU 101 - HA GLN 89 lone 3 100 - 3 - HB2 GLN 27 - HA GLN 89 lone 2 91 - 3 - HB3 GLN 27 - HA GLN 89 lone 2 87 - 3 - HG3 PRO 43 - HA TRP 60 lone 2 54 - 3 - ~11129=2 HB2 GLN 27 - HA TRP 60 lone 2 63 - 3 - HB2 GLN 72 - HA GLN 89 lone 2 61 - 3 - HG13 ILE 90 - HA TRP 60 lone 2 76 - 2 - HB3 GLN 27 - HA TRP 60 lone 2 59 - 3 - HB2 LYS 31 - HA TRP 60 lone 1 58 - 2 - HB2 GLN 72 - HA TRP 60 lone 1 39 - 4 - 4.0/6986=1 HG3 PRO 43 - HA GLN 89 lone 1 81 - 2 - HB3 GLU 101 - HA TRP 60 lone 1 74 - 2 - HB2 GLU 54 - HA TRP 60 lone 1 75 - 1 - HB ILE 90 - HA TRP 60 lone 1 47 - 2 - HB2 GLU 94 - HA TRP 60 lone 1 57 - 1 - Peak 3494 from cnoeabs.peaks (2.25, 4.50, 55.01 ppm; 3.70 A): 2 out of 30 assignments used, quality = 0.99: * HG2 GLN 89 + HA GLN 89 OK 93 100 - 93 - 4.0=76, 3512/3.0=12...(18) HG3 GLN 89 + HA GLN 89 OK 92 99 - 93 - 4.0=76, 3512/3.0=12...(18) HG2 GLN 96 - HA GLN 89 OK 29 93 - 32 - 3.0/3492=4, 3512/3.0=3...(15) HB2 GLN 19 - HA GLN 89 OK 23 96 - 24 - 1.8/524=5, 515=3...(11) HB2 GLN 86 - HA GLN 89 OK 22 93 - 24 - 1.8/3492=3, 515=3...(8) HG2 GLN 86 - HA GLN 89 OK 12 59 - 21 - 3.0/3492=2, 3.0/515=2...(6) HB2 GLN 19 - HA TRP 60 poor 10 68 - 15 - ~3141=3, 1.8/524=2...(6) HB2 GLU 75 - HA GLN 89 lone 7 87 - 8 - HB3 GLU 75 - HA GLN 89 lone 7 85 - 8 - HG3 GLU 94 - HA GLN 89 lone 7 100 - 7 - HG3 GLU 54 - HA GLN 89 lone 6 96 - 7 - HB3 GLN 49 - HA GLN 89 lone 6 100 - 6 - 7580/2.9=1 HG2 GLN 89 - HA TRP 60 lone 6 76 - 8 - 3.0/3509=1, 3.0/3500=1 HG3 GLN 89 - HA TRP 60 lone 6 73 - 7 - 3.0/3509=1, 3.0/3500=1 HB2 ASN 20 - HA GLN 89 lone 3 65 - 4 - 4.1/6233=2 HB3 GLN 72 - HA GLN 89 lone 3 73 - 4 - HB3 GLN 72 - HA TRP 60 lone 2 48 - 5 - 4.0/6986=2 HG2 GLN 96 - HA TRP 60 lone 2 65 - 3 - HG2 GLU 101 - HA GLN 89 lone 2 65 - 3 - HG3 GLU 101 - HA GLN 89 lone 2 63 - 3 - HB3 GLN 49 - HA TRP 60 lone 2 75 - 3 - HB2 GLN 86 - HA TRP 60 lone 2 65 - 3 - HB2 ASN 20 - HA TRP 60 lone 2 42 - 4 - 4.1/6233=1 HB2 GLU 75 - HA TRP 60 lone 1 59 - 2 - HB3 GLU 75 - HA TRP 60 lone 1 58 - 2 - HG2 GLN 86 - HA TRP 60 lone 1 38 - 3 - HG3 GLU 94 - HA TRP 60 lone 1 74 - 1 - HG3 GLU 54 - HA TRP 60 lone 1 69 - 1 - HG2 GLU 101 - HA TRP 60 lone 1 42 - 2 - HG3 GLU 101 - HA TRP 60 lone 1 41 - 2 - Peak 3495 from cnoeabs.peaks (2.24, 4.50, 55.01 ppm; 3.66 A): 2 out of 24 assignments used, quality = 0.99: * HG3 GLN 89 + HA GLN 89 OK 92 100 - 92 - 4.0=74, 3513/3.0=12...(18) HG2 GLN 89 + HA GLN 89 OK 91 99 - 92 - 4.0=74, 3513/3.0=12...(18) HG2 GLN 96 - HA GLN 89 OK 24 79 - 30 - 3.0/3492=4, 3512/3.0=3...(14) HG3 GLN 96 - HA GLN 89 OK 23 65 - 36 - 3.0/3492=4, 3513/3.0=3...(23) HB2 GLN 19 - HA GLN 89 OK 19 84 - 23 - 1.8/524=5, 515=2...(11) HB2 GLN 86 - HA GLN 89 OK 18 79 - 23 - 1.8/3492=3, 515=2...(8) HB2 GLN 19 - HA TRP 60 poor 8 57 - 14 - ~3141=3, 1.8/524=2...(6) HG3 GLU 94 - HA GLN 89 lone 6 95 - 6 - HB3 GLN 49 - HA GLN 89 lone 6 97 - 6 - 7580/2.9=1 HG3 GLN 89 - HA TRP 60 lone 6 76 - 7 - 3.0/3509=1, 3.0/3500=1 HG2 GLN 89 - HA TRP 60 lone 6 73 - 7 - 3.0/3509=1, 3.0/3500=1 HG3 GLU 54 - HA GLN 89 lone 5 85 - 6 - HB2 GLU 75 - HA GLN 89 lone 5 70 - 7 - HB3 GLU 75 - HA GLN 89 lone 5 68 - 7 - HB2 ASN 20 - HA GLN 89 lone 4 84 - 4 - 4.1/6233=2 HB2 ASN 20 - HA TRP 60 lone 3 57 - 5 - 4.1/6233=1 HB3 GLN 49 - HA TRP 60 lone 2 70 - 2 - HG2 GLN 96 - HA TRP 60 lone 2 52 - 3 - HB2 GLN 86 - HA TRP 60 lone 1 52 - 3 - HG3 GLN 96 - HA TRP 60 lone 1 42 - 3 - HB2 GLU 75 - HA TRP 60 lone 1 45 - 2 - HB3 GLU 75 - HA TRP 60 lone 1 44 - 2 - HG3 GLU 94 - HA TRP 60 lone 1 67 - 1 - HG3 GLU 54 - HA TRP 60 lone 1 58 - 1 - Peak 3498 from cnoeabs.peaks (8.79, 4.50, 55.01 ppm; 3.60 A): 1 out of 8 assignments used, quality = 1.00: * H ILE 90 + HA GLN 89 OK 100 100 - 100 - 3.6=100 H GLU 63 - HA GLN 89 poor 10 99 - 10 - 3516/3.0=3, 3507/3.0=2 H GLU 63 - HA TRP 60 poor 10 73 - 13 - 6840/3.0=5, 3.7/9651=4...(4) H ILE 23 - HA GLN 89 lone 6 96 - 6 - 7583/2.9=1, 3516/3.0=1 H ILE 90 - HA TRP 60 lone 4 76 - 6 - 7602=2, 4.6/3490=1 H ASN 85 - HA GLN 89 lone 4 91 - 4 - H ILE 23 - HA TRP 60 lone 2 68 - 3 - 6840/3.0=1 H ASN 85 - HA TRP 60 lone 1 63 - 2 - Peak 3499 from cnoeabs.peaks (8.32, 1.86, 30.41 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.99: * H GLN 89 + HB2 GLN 89 OK 99 100 - 99 - 4.0=99, 3508/1.8=32...(12) H ILE 77 - HB2 GLN 89 OK 15 88 - 17 - 7091=4, 3508/1.8=3...(6) H GLU 110 - HB2 GLN 89 poor 9 73 - 12 - 3508/1.8=3, 3490/3.0=2, 7577=1 H GLN 89 - HB3 ARG 44 lone 5 84 - 6 - 4.0/3510=1, 2.9/3492=1 H ILE 77 - HB3 ARG 44 lone 2 68 - 3 - H GLU 110 - HB3 ARG 44 lone 1 55 - 2 - Peak 3500 from cnoeabs.peaks (4.50, 1.86, 30.41 ppm; 3.54 A): 2 out of 22 assignments used, quality = 1.00: * HA GLN 89 + HB2 GLN 89 OK 100 100 - 100 - 3.0=100 HA LYS 88 + HB2 GLN 89 OK 47 100 - 47 - 3401/4.0=16, 3509/1.8=8...(15) HA ASN 68 - HB3 ARG 44 OK 28 83 - 33 - ~1260=4, 3.0/1269=4...(14) HA GLN 19 - HB2 GLN 89 OK 23 100 - 24 - 3509/1.8=4, 3.6/8115=3...(9) HA ALA 45 - HB3 ARG 44 OK 23 81 - 29 - ~6542=5, ~8293=4...(10) HA TRP 60 - HB2 GLN 89 OK 10 100 - 10 - 3509/1.8=2, 3492=2, 3490/4.0=1 HA GLN 89 - HB3 ARG 44 poor 10 84 - 12 - 3492=2, 3.0/3510=2, ~1263=1 HA PRO 100 - HB2 GLN 89 lone 9 100 - 9 - 3509/1.8=2 HA ASN 68 - HB2 GLN 89 lone 5 100 - 5 - HA ALA 45 - HB2 GLN 89 lone 4 99 - 4 - HA TRP 60 - HB3 ARG 44 lone 4 82 - 5 - HA GLN 19 - HB3 ARG 44 lone 4 82 - 5 - HA TYR 39 - HB2 GLN 89 lone 3 91 - 3 - HA PRO 100 - HB3 ARG 44 lone 2 84 - 2 - HA LYS 88 - HB3 ARG 44 lone 2 83 - 2 - HA SER 4 - HB2 GLN 89 lone 1 98 - 1 - HA SER 107 - HB2 GLN 89 lone 1 90 - 1 - HA SER 9 - HB2 GLN 89 lone 1 70 - 1 - HA TYR 39 - HB3 ARG 44 lone 1 71 - 1 - HA SER 9 - HB3 ARG 44 lone 1 51 - 1 - HA SER 4 - HB3 ARG 44 lone 1 80 - 1 - HA SER 107 - HB3 ARG 44 lone 0 69 - 1 - Peak 3501 from cnoeabs.peaks (1.86, 1.86, 30.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 89 + HB2 GLN 89 OK 100 100 - 100 HB3 ARG 44 + HB3 ARG 44 OK 64 64 - 100 Peak 3502 from cnoeabs.peaks (1.95, 1.86, 30.41 ppm; 2.49 A): 1 out of 34 assignments used, quality = 1.00: * HB3 GLN 89 + HB2 GLN 89 OK 100 100 - 100 - 1.8=100 HB3 GLN 19 - HB2 GLN 89 poor 10 84 - 12 - 1.8/3503=1, 524/3.0=1 HG3 PRO 43 - HB3 ARG 44 poor 7 61 - 12 - 4.8/6533=3, ~9251=2, 2.3/1271=2 HB3 GLN 89 - HB3 ARG 44 lone 7 84 - 8 - 3510=2 HG3 PRO 100 - HB2 GLN 89 lone 6 99 - 6 - HG2 PRO 100 - HB2 GLN 89 lone 6 99 - 6 - HG13 ILE 90 - HB2 GLN 89 lone 5 100 - 5 - 7613/4.7=1 HB3 GLU 63 - HB2 GLN 89 lone 3 99 - 3 - HB2 GLU 54 - HB2 GLN 89 lone 3 100 - 3 - HB2 GLU 94 - HB2 GLN 89 lone 3 84 - 3 - HB ILE 90 - HB2 GLN 89 lone 2 71 - 3 - HB2 LYS 31 - HB3 ARG 44 lone 2 65 - 3 - HB VAL 69 - HB2 GLN 89 lone 2 94 - 2 - HB3 LEU 70 - HB3 ARG 44 lone 2 83 - 2 - HB2 LYS 31 - HB2 GLN 89 lone 1 85 - 2 - HB3 LEU 70 - HB2 GLN 89 lone 1 100 - 1 - HB3 GLU 101 - HB2 GLN 89 lone 1 100 - 1 - HB2 GLN 27 - HB2 GLN 89 lone 1 91 - 1 - HB3 GLU 63 - HB3 ARG 44 lone 1 80 - 1 - HB3 GLN 27 - HB2 GLN 89 lone 1 87 - 1 - HB VAL 69 - HB3 ARG 44 lone 1 74 - 1 - HB3 GLN 19 - HB3 ARG 44 lone 1 64 - 1 - HG3 PRO 43 - HB2 GLN 89 lone 1 81 - 1 - HB2 GLN 72 - HB2 GLN 89 lone 1 61 - 1 - HB2 GLN 27 - HB3 ARG 44 lone 1 71 - 1 - HG2 PRO 100 - HB3 ARG 44 lone 1 82 - 1 - HG3 PRO 100 - HB3 ARG 44 lone 1 82 - 1 - HB3 GLN 27 - HB3 ARG 44 lone 1 67 - 1 - HG13 ILE 90 - HB3 ARG 44 lone 1 84 - 1 - HB3 GLU 101 - HB3 ARG 44 lone 0 82 - 1 - HB2 GLU 54 - HB3 ARG 44 lone 0 84 - 0 - HB ILE 90 - HB3 ARG 44 lone 0 53 - 0 - HB2 GLU 94 - HB3 ARG 44 lone 0 64 - 0 - HB2 GLN 72 - HB3 ARG 44 lone 0 45 - 0 - Peak 3503 from cnoeabs.peaks (2.25, 1.86, 30.41 ppm; 2.91 A): 2 out of 30 assignments used, quality = 1.00: * HG2 GLN 89 + HB2 GLN 89 OK 95 100 - 95 - 3.0=92, 3512/1.8=12...(11) HG3 GLN 89 + HB2 GLN 89 OK 94 99 - 95 - 3.0=92, 3512/1.8=12...(11) HG2 GLN 96 - HB2 GLN 89 OK 30 93 - 32 - 3512/1.8=3, 1.8/2672=3...(11) HB2 GLN 19 - HB2 GLN 89 OK 17 96 - 19 - 1.8/3502=2, 8545=2...(8) HB2 GLN 86 - HB2 GLN 89 OK 17 93 - 18 - 8545=2, 3512/1.8=2...(6) HG2 GLN 86 - HB2 GLN 89 poor 9 59 - 15 - 1.8/3364=1, 3.0/8545=1 HG2 GLN 89 - HB3 ARG 44 lone 8 84 - 10 - 10897/1.8=2, ~10897=2 HG3 GLN 89 - HB3 ARG 44 lone 7 81 - 9 - 10897/1.8=2, ~10897=1 HB2 GLU 75 - HB2 GLN 89 lone 5 87 - 6 - HB3 GLN 49 - HB2 GLN 89 lone 5 100 - 5 - HB3 GLU 75 - HB2 GLN 89 lone 5 85 - 6 - HG3 GLU 94 - HB2 GLN 89 lone 4 100 - 4 - HG3 GLU 54 - HB2 GLN 89 lone 4 96 - 4 - HG2 GLN 96 - HB3 ARG 44 lone 3 73 - 5 - HB2 ASN 20 - HB2 GLN 89 lone 3 65 - 4 - 4.1/8115=2 HB2 GLN 19 - HB3 ARG 44 lone 2 76 - 3 - HB3 GLN 72 - HB2 GLN 89 lone 1 73 - 2 - HB3 GLN 49 - HB3 ARG 44 lone 1 83 - 1 - HG2 GLU 101 - HB2 GLN 89 lone 1 65 - 2 - HG3 GLU 101 - HB2 GLN 89 lone 1 63 - 2 - HB2 GLN 86 - HB3 ARG 44 lone 1 73 - 1 - HG3 GLU 54 - HB3 ARG 44 lone 1 77 - 1 - HB2 GLU 75 - HB3 ARG 44 lone 1 67 - 1 - HB3 GLU 75 - HB3 ARG 44 lone 1 65 - 1 - HG3 GLU 94 - HB3 ARG 44 lone 0 82 - 1 - HB2 ASN 20 - HB3 ARG 44 lone 0 48 - 1 - HG2 GLN 86 - HB3 ARG 44 lone 0 43 - 1 - HG2 GLU 101 - HB3 ARG 44 lone 0 48 - 1 - HG3 GLU 101 - HB3 ARG 44 lone 0 47 - 1 - HB3 GLN 72 - HB3 ARG 44 lone 0 55 - 0 - Peak 3504 from cnoeabs.peaks (2.24, 1.86, 30.41 ppm; 2.95 A): 2 out of 24 assignments used, quality = 1.00: * HG3 GLN 89 + HB2 GLN 89 OK 98 100 - 98 - 3.0=96, 3513/1.8=12...(11) HG2 GLN 89 + HB2 GLN 89 OK 97 99 - 98 - 3.0=96, 3513/1.8=12...(11) HG2 GLN 96 - HB2 GLN 89 OK 26 79 - 33 - 3512/1.8=3, 1.8/2672=3...(10) HG3 GLN 96 - HB2 GLN 89 OK 23 65 - 35 - 2672=3, 3513/1.8=3...(15) HB2 GLN 19 - HB2 GLN 89 OK 15 84 - 19 - 1.8/3502=2, 8545=2...(8) HB2 GLN 86 - HB2 GLN 89 OK 14 79 - 18 - 8545=2, 3512/1.8=2...(6) HG2 GLN 89 - HB3 ARG 44 poor 8 81 - 10 - 10897/1.8=2, ~10897=2 HG3 GLN 89 - HB3 ARG 44 lone 8 84 - 10 - 10897/1.8=2, ~10897=2 HB3 GLN 49 - HB2 GLN 89 lone 5 97 - 5 - HG3 GLU 94 - HB2 GLN 89 lone 4 95 - 4 - HB2 ASN 20 - HB2 GLN 89 lone 4 84 - 5 - 4.1/8115=2 HB2 GLU 75 - HB2 GLN 89 lone 4 70 - 5 - HB3 GLU 75 - HB2 GLN 89 lone 4 68 - 5 - HG3 GLU 54 - HB2 GLN 89 lone 3 85 - 4 - HG2 GLN 96 - HB3 ARG 44 lone 3 59 - 5 - HG3 GLN 96 - HB3 ARG 44 lone 2 48 - 5 - 10897/1.8=1 HB2 GLN 19 - HB3 ARG 44 lone 2 64 - 3 - HB3 GLN 49 - HB3 ARG 44 lone 1 78 - 2 - HB2 ASN 20 - HB3 ARG 44 lone 1 64 - 1 - HB2 GLN 86 - HB3 ARG 44 lone 1 59 - 1 - HG3 GLU 54 - HB3 ARG 44 lone 1 65 - 1 - HG3 GLU 94 - HB3 ARG 44 lone 0 75 - 1 - HB2 GLU 75 - HB3 ARG 44 lone 0 51 - 1 - HB3 GLU 75 - HB3 ARG 44 lone 0 50 - 1 - Peak 3507 from cnoeabs.peaks (8.79, 1.86, 30.41 ppm; 4.93 A): 1 out of 8 assignments used, quality = 1.00: * H ILE 90 + HB2 GLN 89 OK 100 100 - 100 - 4.7=100 H GLU 63 - HB2 GLN 89 OK 18 99 - 18 - 3516/1.8=7, 3498/3.0=3...(4) H ILE 23 - HB2 GLN 89 lone 9 96 - 9 - 3516/1.8=3, 7583/4.0=2 H ASN 85 - HB2 GLN 89 lone 8 91 - 9 - 4.6/7499=2, 3516/1.8=2...(4) H ASN 85 - HB3 ARG 44 poor 8 71 - 10 - 7463/3.0=2, 7477/3.9=2 H ILE 90 - HB3 ARG 44 lone 5 84 - 6 - 3.6/3492=2, 4.7/3510=2 H GLU 63 - HB3 ARG 44 lone 4 81 - 5 - H ILE 23 - HB3 ARG 44 lone 1 76 - 2 - Peak 3508 from cnoeabs.peaks (8.32, 1.95, 30.41 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.97: * H GLN 89 + HB3 GLN 89 OK 97 100 - 97 - 4.0=94, 3499/1.8=27...(10) H ILE 77 - HB3 GLN 89 OK 10 88 - 11 - 3499/1.8=4, 3490/3.0=2...(5) H GLU 110 - HB3 GLN 89 poor 8 73 - 11 - 3499/1.8=2, 3490/3.0=2, 7578=2 Peak 3509 from cnoeabs.peaks (4.50, 1.95, 30.41 ppm; 3.30 A): 1 out of 11 assignments used, quality = 1.00: * HA GLN 89 + HB3 GLN 89 OK 100 100 - 100 - 3.0=100 HA LYS 88 - HB3 GLN 89 OK 37 100 - 37 - 3.6/3508=15, 3500/1.8=5...(12) HA GLN 19 - HB3 GLN 89 OK 20 100 - 20 - 3500/1.8=3, 508=2...(6) HA TRP 60 - HB3 GLN 89 lone 8 100 - 8 - 3493=1, 3500/1.8=1, 3490/4.0=1 HA PRO 100 - HB3 GLN 89 lone 8 100 - 8 - 3500/1.8=1, 2799=1 HA ASN 68 - HB3 GLN 89 lone 4 100 - 4 - HA ALA 45 - HB3 GLN 89 lone 4 99 - 4 - HA TYR 39 - HB3 GLN 89 lone 2 91 - 3 - HA SER 4 - HB3 GLN 89 lone 1 98 - 1 - HA SER 107 - HB3 GLN 89 lone 1 90 - 1 - HA SER 9 - HB3 GLN 89 lone 1 70 - 1 - Peak 3510 from cnoeabs.peaks (1.86, 1.95, 30.41 ppm; 2.48 A): 1 out of 12 assignments used, quality = 1.00: * HB2 GLN 89 + HB3 GLN 89 OK 100 100 - 100 - 1.8=100 HB3 GLN 96 - HB3 GLN 89 OK 17 97 - 18 - 3.0/3512=2, 3492/3.0=2...(7) HB3 GLN 86 - HB3 GLN 89 poor 8 82 - 10 - 1.8/3512=1 HB3 ARG 44 - HB3 GLN 89 lone 7 84 - 8 - 3502=2 HB VAL 76 - HB3 GLN 89 lone 5 98 - 6 - HB3 LEU 12 - HB3 GLN 89 lone 4 100 - 4 - HB3 GLU 110 - HB3 GLN 89 lone 3 77 - 4 - HB2 GLU 110 - HB3 GLN 89 lone 3 73 - 3 - HB2 LEU 17 - HB3 GLN 89 lone 2 100 - 1 - HB3 GLU 56 - HB3 GLN 89 lone 1 84 - 1 - HB VAL 103 - HB3 GLN 89 lone 1 99 - 1 - HG3 GLU 56 - HB3 GLN 89 lone 0 63 - 1 - Peak 3511 from cnoeabs.peaks (1.95, 1.95, 30.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 89 + HB3 GLN 89 OK 100 100 - 100 Peak 3512 from cnoeabs.peaks (2.25, 1.95, 30.41 ppm; 2.87 A): 2 out of 15 assignments used, quality = 0.99: * HG2 GLN 89 + HB3 GLN 89 OK 93 100 - 93 - 3.0=89, 3503/1.8=10...(11) HG3 GLN 89 + HB3 GLN 89 OK 92 99 - 93 - 3.0=89, 3503/1.8=10...(11) HG2 GLN 96 - HB3 GLN 89 OK 26 93 - 29 - 3503/1.8=3, 3.0/3510=3...(10) HB2 GLN 19 - HB3 GLN 89 OK 14 96 - 15 - 3.0/3509=2, 3503/1.8=2...(6) HB2 GLN 86 - HB3 GLN 89 OK 13 93 - 14 - 1.8/3510=2, 3503/1.8=2 HG2 GLN 86 - HB3 GLN 89 poor 7 59 - 12 - 3.0/3510=1 HG3 GLU 54 - HB3 GLN 89 lone 4 96 - 4 - HB3 GLN 49 - HB3 GLN 89 lone 4 100 - 4 - HG3 GLU 94 - HB3 GLN 89 lone 4 100 - 4 - HB2 GLU 75 - HB3 GLN 89 lone 4 87 - 4 - HB3 GLU 75 - HB3 GLN 89 lone 4 85 - 4 - HB2 ASN 20 - HB3 GLN 89 lone 2 65 - 3 - HB3 GLN 72 - HB3 GLN 89 lone 1 73 - 2 - HG2 GLU 101 - HB3 GLN 89 lone 1 65 - 2 - HG3 GLU 101 - HB3 GLN 89 lone 1 63 - 2 - Peak 3513 from cnoeabs.peaks (2.24, 1.95, 30.41 ppm; 2.86 A): 2 out of 12 assignments used, quality = 0.99: * HG3 GLN 89 + HB3 GLN 89 OK 92 100 - 92 - 3.0=88, 3504/1.8=10...(11) HG2 GLN 89 + HB3 GLN 89 OK 91 99 - 92 - 3.0=88, 3504/1.8=9...(11) HG2 GLN 96 - HB3 GLN 89 OK 22 79 - 28 - 3503/1.8=3, 3.0/3510=3...(9) HG3 GLN 96 - HB3 GLN 89 OK 20 65 - 30 - 3.0/3510=3, 3504/1.8=2...(10) HB2 GLN 19 - HB3 GLN 89 OK 12 84 - 15 - 3.0/3509=2, 3503/1.8=2...(5) HB2 GLN 86 - HB3 GLN 89 OK 11 79 - 14 - 1.8/3510=2, 3503/1.8=2 HB3 GLN 49 - HB3 GLN 89 lone 4 97 - 4 - HG3 GLU 94 - HB3 GLN 89 lone 4 95 - 4 - HG3 GLU 54 - HB3 GLN 89 lone 3 85 - 4 - HB2 GLU 75 - HB3 GLN 89 lone 3 70 - 4 - HB3 GLU 75 - HB3 GLN 89 lone 3 68 - 4 - HB2 ASN 20 - HB3 GLN 89 lone 3 84 - 3 - Peak 3516 from cnoeabs.peaks (8.79, 1.95, 30.41 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.93: * H ILE 90 + HB3 GLN 89 OK 91 100 - 91 - 4.7=88, 4.6/3508=21, 3.0/3540=2 H GLU 63 + HB3 GLN 89 OK 18 99 - 18 - 3507/1.8=4, 3498/3.0=3...(6) H ILE 23 - HB3 GLN 89 lone 7 96 - 7 - 3507/1.8=2, 7583/4.0=2 H ASN 85 - HB3 GLN 89 lone 5 91 - 5 - 3507/1.8=2, 7583/4.0=1 Peak 3517 from cnoeabs.peaks (8.32, 2.25, 34.01 ppm; 4.41 A): 2 out of 12 assignments used, quality = 0.99: * H GLN 89 + HG2 GLN 89 OK 92 100 - 92 - 4.9=71, 3508/3.0=30...(14) H GLN 89 + HG3 GLN 89 OK 91 99 - 92 - 4.9=71, 3508/3.0=30...(13) H GLN 89 - HG2 GLN 96 OK 27 83 - 33 - 7579=4, 4.0/3512=3...(16) H ILE 77 - HG2 GLN 89 OK 15 88 - 17 - 3499/3.0=4, 3508/3.0=3...(6) H ILE 77 - HG3 GLN 89 OK 14 85 - 16 - 3499/3.0=4, 3508/3.0=3...(4) H GLN 89 - HG2 GLN 86 OK 13 59 - 23 - 7577/3.0=2, 4.6/10069=2...(11) H ILE 77 - HG2 GLN 96 OK 13 67 - 19 - 7089/3.5=4, 4.4/9963=3...(8) H GLU 110 - HG2 GLN 89 poor 9 73 - 12 - 3508/3.0=3, 3499/3.0=2 H GLU 110 - HG3 GLN 89 poor 8 70 - 11 - 3508/3.0=3, 3499/3.0=2 H GLU 110 - HG2 GLN 86 poor 4 36 - 12 - ~3058=2, ~3046=1...(5) H ILE 77 - HG2 GLN 86 lone 4 46 - 9 - 7091/3.0=2, 4.2/10501=1 H GLU 110 - HG2 GLN 96 lone 4 54 - 6 - Peak 3518 from cnoeabs.peaks (4.50, 2.25, 34.01 ppm; 3.71 A): 2 out of 44 assignments used, quality = 0.99: * HA GLN 89 + HG2 GLN 89 OK 93 100 - 93 - 4.0=77, 3.0/3512=12...(18) HA GLN 89 + HG3 GLN 89 OK 92 99 - 93 - 4.0=77, 3.0/3513=12...(18) HA LYS 88 - HG2 GLN 89 OK 41 100 - 41 - 3401/4.9=13, 3509/3.0=6...(14) HA LYS 88 - HG3 GLN 89 OK 39 98 - 40 - 3401/4.9=13, 3509/3.0=6...(14) HA PRO 100 - HG2 GLN 96 OK 29 83 - 35 - 10171/3.5=21...(4) HA GLN 89 - HG2 GLN 96 OK 27 83 - 33 - 3494=4, 3492/3.0=4...(15) HA GLN 19 - HG2 GLN 89 OK 25 100 - 26 - 3509/3.0=3, 507=3...(7) HA GLN 19 - HG3 GLN 89 OK 24 98 - 25 - 3509/3.0=3, 507/1.8=3...(8) HA LYS 88 - HG2 GLN 86 OK 16 58 - 28 - ~10068=3, 515/3.0=3...(12) HA LYS 88 - HG2 GLN 96 OK 15 82 - 18 - 3394/3.0=2, 3.6/3517=2...(8) HA GLN 89 - HG2 GLN 86 OK 13 59 - 22 - 10454/3.5=2, 3492/3.0=2...(6) HA GLN 19 - HG2 GLN 96 poor 9 82 - 12 - 8856/3.5=2, 3.6/6234=2, 507=2 HA TRP 60 - HG2 GLN 89 lone 8 100 - 8 - 3509/3.0=1, 3500/3.0=1 HA TRP 60 - HG3 GLN 89 lone 8 98 - 8 - 3509/3.0=1, 3500/3.0=1 HA PRO 100 - HG2 GLN 89 lone 7 100 - 7 - 3509/3.0=1 HA PRO 100 - HG3 GLN 89 lone 6 99 - 6 - 3509/3.0=1 HA GLN 19 - HG2 GLN 86 lone 5 57 - 8 - 507/3.0=1, 507=1 HA ALA 45 - HG2 GLN 89 lone 4 99 - 4 - HA ALA 45 - HG3 GLN 89 lone 4 97 - 4 - HA ASN 68 - HG2 GLN 89 lone 4 100 - 3 - HA TYR 39 - HG2 GLN 86 lone 3 48 - 7 - 1098/1.8=2, ~1105=1, ~6474=1 HA ASN 68 - HG3 GLN 89 lone 3 98 - 3 - HA TRP 60 - HG2 GLN 96 lone 3 82 - 3 - HA TRP 60 - HG2 GLN 86 lone 2 57 - 3 - 10454/3.5=1 HA ASN 68 - HG2 GLN 86 lone 2 58 - 3 - HA TYR 39 - HG2 GLN 89 lone 2 91 - 2 - HA TYR 39 - HG3 GLN 89 lone 2 88 - 2 - HA ASN 68 - HG2 GLN 96 lone 1 82 - 2 - HA PRO 100 - HG2 GLN 86 lone 1 58 - 2 - HA SER 4 - HG2 GLN 89 lone 1 98 - 1 - HA SER 4 - HG3 GLN 89 lone 1 96 - 1 - HA SER 107 - HG2 GLN 89 lone 1 90 - 1 - HA SER 107 - HG3 GLN 89 lone 1 87 - 1 - HA SER 9 - HG2 GLN 89 lone 1 70 - 1 - HA ALA 45 - HG2 GLN 96 lone 1 81 - 1 - HA SER 9 - HG3 GLN 89 lone 1 67 - 1 - HA TYR 39 - HG2 GLN 96 lone 1 70 - 1 - HA SER 4 - HG2 GLN 86 lone 1 55 - 1 - HA SER 4 - HG2 GLN 96 lone 1 79 - 1 - HA ALA 45 - HG2 GLN 86 lone 0 56 - 1 - HA SER 9 - HG2 GLN 96 lone 0 51 - 1 - HA SER 107 - HG2 GLN 96 lone 0 69 - 1 - HA SER 107 - HG2 GLN 86 lone 0 47 - 1 - HA SER 9 - HG2 GLN 86 lone 0 34 - 1 - Peak 3519 from cnoeabs.peaks (1.86, 2.25, 34.01 ppm; 3.09 A): 3 out of 48 assignments used, quality = 1.00: * HB2 GLN 89 + HG2 GLN 89 OK 100 100 - 100 - 3.0=100 HB2 GLN 89 + HG3 GLN 89 OK 99 99 - 100 - 3.0=100 HB3 GLN 96 + HG2 GLN 96 OK 77 77 - 100 - 3.0=100 HB3 GLN 86 - HG2 GLN 86 OK 42 42 - 100 - 3.0=100 HB3 GLN 96 - HG2 GLN 89 OK 39 97 - 40 - 3510/3.0=3, 2655=3...(18) HB3 GLN 96 - HG3 GLN 89 OK 35 95 - 37 - 3510/3.0=3, 2655/1.8=3...(14) HB2 GLN 89 - HG2 GLN 96 OK 29 83 - 36 - 3503=5, 1.8/3512=4...(15) HB3 GLN 86 - HG2 GLN 89 OK 17 82 - 20 - 3510/3.0=2, 3345=1, 3492/4.0=1 HB3 GLN 86 - HG3 GLN 89 OK 16 79 - 21 - 3510/3.0=2, 3345=1...(4) HB VAL 76 - HG2 GLN 96 OK 16 78 - 20 - 9963=3, 2400/3.5=3...(7) HB VAL 76 - HG2 GLN 89 OK 13 98 - 13 - 9963=2, 9963/1.8=2, 3510/3.0=1 HB VAL 76 - HG3 GLN 89 OK 12 95 - 13 - 9963=2, 9963/1.8=2, 3510/3.0=1 HB VAL 103 - HG2 GLN 96 OK 11 80 - 14 - ~10728=4, ~11264=3...(4) HB3 ARG 44 - HG2 GLN 89 poor 10 84 - 12 - 1.8/10897=2, ~10897=2...(4) HB3 ARG 44 - HG3 GLN 89 poor 10 81 - 12 - 1.8/10897=2, ~10897=2...(4) HB2 GLN 89 - HG2 GLN 86 poor 10 59 - 16 - 3503=1, 3503/3.0=1...(4) HB3 GLN 86 - HG2 GLN 96 poor 8 62 - 14 - 3345=1 HB3 LEU 12 - HG2 GLN 96 lone 8 83 - 10 - 2644/3.0=1, 3.1/8076=1 HB3 GLN 96 - HG2 GLN 86 poor 7 54 - 13 - ~10026=1, 2655/3.0=1, 2655=1 HB3 LEU 12 - HG2 GLN 86 poor 7 58 - 11 - ~10670=1 HB VAL 76 - HG2 GLN 86 poor 6 54 - 12 - 9963/3.0=2, 3364/1.8=1 HB3 LEU 12 - HG2 GLN 89 lone 6 100 - 6 - HB3 LEU 12 - HG3 GLN 89 lone 6 99 - 6 - HB3 GLU 110 - HG2 GLN 86 poor 6 38 - 16 - 3348/1.8=2, 3344/4.1=1...(4) HB2 GLU 110 - HG2 GLN 86 poor 5 36 - 14 - ~3348=2, ~3364=2...(4) HB3 GLU 110 - HG2 GLN 89 lone 4 77 - 5 - HB3 GLU 110 - HG3 GLN 89 lone 4 74 - 5 - HB2 GLU 110 - HG2 GLN 89 lone 3 73 - 4 - HB3 ARG 44 - HG2 GLN 96 lone 3 63 - 5 - ~10897=1 HB2 GLU 110 - HG3 GLN 89 lone 3 70 - 4 - HB3 GLU 110 - HG2 GLN 96 lone 3 57 - 6 - HB2 GLU 110 - HG2 GLN 96 lone 3 54 - 6 - HB2 LEU 17 - HG2 GLN 96 lone 3 83 - 3 - HB2 LEU 17 - HG2 GLN 86 lone 3 59 - 4 - HB2 LEU 17 - HG2 GLN 89 lone 2 100 - 2 - HB2 LEU 17 - HG3 GLN 89 lone 2 99 - 2 - HB3 GLU 56 - HG2 GLN 86 lone 2 43 - 4 - HB3 GLU 56 - HG2 GLN 96 lone 1 63 - 2 - HG3 GLU 56 - HG2 GLN 96 lone 1 46 - 2 - HB3 GLU 56 - HG2 GLN 89 lone 1 84 - 1 - HB VAL 103 - HG2 GLN 89 lone 1 99 - 1 - HB3 GLU 56 - HG3 GLN 89 lone 1 81 - 1 - HB VAL 103 - HG3 GLN 89 lone 1 96 - 1 - HB VAL 103 - HG2 GLN 86 lone 1 55 - 1 - HG3 GLU 56 - HG2 GLN 89 lone 1 63 - 1 - HG3 GLU 56 - HG2 GLN 86 lone 1 30 - 2 - HG3 GLU 56 - HG3 GLN 89 lone 1 61 - 1 - HB3 ARG 44 - HG2 GLN 86 lone 0 43 - 1 - Peak 3520 from cnoeabs.peaks (1.95, 2.25, 34.01 ppm; 3.10 A): 2 out of 68 assignments used, quality = 1.00: * HB3 GLN 89 + HG2 GLN 89 OK 100 100 - 100 - 3.0=100 HB3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 - 3.0=100 HB3 GLN 89 - HG2 GLN 96 OK 30 83 - 36 - 3512=5, 1.8/3503=3...(16) HB3 GLN 19 - HG2 GLN 89 OK 17 84 - 21 - 525=2, 3502/3.0=2...(5) HB3 GLN 19 - HG3 GLN 89 OK 16 81 - 20 - 525/1.8=2, 525=2...(5) HB2 GLU 54 - HG2 GLN 96 OK 11 83 - 13 - ~2640=1, ~10935=1...(4) HB3 GLN 89 - HG2 GLN 86 poor 9 59 - 15 - 3510/3.0=2, 3512=1...(5) HB3 GLU 63 - HG2 GLN 96 lone 6 80 - 8 - HB2 GLU 94 - HG2 GLN 89 lone 6 84 - 7 - HB2 GLU 94 - HG2 GLN 96 lone 5 63 - 9 - 3.0/2593=2, 3.9/7184=2 HB2 GLU 94 - HG3 GLN 89 lone 5 81 - 6 - HG13 ILE 90 - HG2 GLN 89 lone 5 100 - 5 - HG13 ILE 90 - HG3 GLN 89 lone 5 99 - 5 - HB2 GLU 54 - HG2 GLN 89 lone 5 100 - 5 - HB3 GLN 19 - HG2 GLN 96 lone 5 63 - 8 - HB2 GLU 54 - HG3 GLN 89 lone 5 99 - 5 - HG2 PRO 100 - HG2 GLN 96 lone 5 81 - 6 - ~10175=2, ~10181=1 HG3 PRO 100 - HG2 GLN 96 lone 5 81 - 6 - ~10175=2, ~10181=1 HG2 PRO 100 - HG2 GLN 89 lone 5 99 - 5 - HG3 PRO 100 - HG2 GLN 89 lone 5 99 - 5 - HG3 PRO 100 - HG3 GLN 89 lone 4 98 - 5 - HG2 PRO 100 - HG3 GLN 89 lone 4 98 - 5 - HB3 GLU 63 - HG2 GLN 89 lone 3 99 - 3 - HB2 GLN 27 - HG2 GLN 96 lone 3 70 - 4 - HB ILE 90 - HG2 GLN 89 lone 3 71 - 4 - HB ILE 90 - HG3 GLN 89 lone 3 69 - 4 - HB3 GLU 63 - HG3 GLN 89 lone 3 96 - 3 - HB3 GLN 27 - HG2 GLN 96 lone 3 66 - 4 - HB3 GLN 19 - HG2 GLN 86 lone 3 43 - 6 - HB3 GLU 101 - HG2 GLN 96 lone 2 82 - 3 - HB VAL 69 - HG2 GLN 89 lone 2 94 - 2 - HB VAL 69 - HG3 GLN 89 lone 2 91 - 2 - HB2 GLN 72 - HG2 GLN 96 lone 2 44 - 4 - HB2 GLN 72 - HG2 GLN 86 lone 2 29 - 6 - HB3 LEU 70 - HG2 GLN 89 lone 2 100 - 2 - HB2 LYS 31 - HG2 GLN 86 lone 2 44 - 4 - HB2 LYS 31 - HG2 GLN 89 lone 2 85 - 2 - HB3 LEU 70 - HG3 GLN 89 lone 2 98 - 2 - HB3 GLU 101 - HG2 GLN 89 lone 2 100 - 2 - HB2 LYS 31 - HG3 GLN 89 lone 2 82 - 2 - HB3 GLU 101 - HG3 GLN 89 lone 2 98 - 2 - HG13 ILE 90 - HG2 GLN 96 lone 2 83 - 2 - HB3 GLU 63 - HG2 GLN 86 lone 1 55 - 3 - HB2 GLU 94 - HG2 GLN 86 lone 1 43 - 3 - HB2 GLN 27 - HG2 GLN 89 lone 1 91 - 1 - HB2 GLU 54 - HG2 GLN 86 lone 1 58 - 2 - HB3 GLU 101 - HG2 GLN 86 lone 1 57 - 2 - HB3 GLN 27 - HG2 GLN 89 lone 1 87 - 1 - HB2 GLN 27 - HG3 GLN 89 lone 1 88 - 1 - HB2 GLN 72 - HG2 GLN 89 lone 1 61 - 2 - HB3 GLN 27 - HG3 GLN 89 lone 1 84 - 1 - HB VAL 69 - HG2 GLN 96 lone 1 73 - 1 - HG3 PRO 43 - HG2 GLN 89 lone 1 81 - 1 - HG3 PRO 43 - HG3 GLN 89 lone 1 78 - 1 - HB2 GLN 72 - HG3 GLN 89 lone 1 59 - 2 - HB ILE 90 - HG2 GLN 96 lone 1 52 - 1 - HB3 LEU 70 - HG2 GLN 96 lone 1 82 - 1 - HB2 LYS 31 - HG2 GLN 96 lone 1 65 - 1 - HG13 ILE 90 - HG2 GLN 86 lone 1 59 - 1 - HB VAL 69 - HG2 GLN 86 lone 1 50 - 1 - HG3 PRO 43 - HG2 GLN 86 lone 1 40 - 1 - HG3 PRO 100 - HG2 GLN 86 lone 0 57 - 1 - HG2 PRO 100 - HG2 GLN 86 lone 0 57 - 1 - HB2 GLN 27 - HG2 GLN 86 lone 0 48 - 1 - HB3 GLN 27 - HG2 GLN 86 lone 0 45 - 1 - HB3 LEU 70 - HG2 GLN 86 lone 0 58 - 0 - HB ILE 90 - HG2 GLN 86 lone 0 35 - 1 - HG3 PRO 43 - HG2 GLN 96 lone 0 60 - 0 - Peak 3521 from cnoeabs.peaks (2.25, 2.25, 34.01 ppm; diagonal): 3 out of 4 assignments used, quality = 1.00: * HG2 GLN 89 + HG2 GLN 89 OK 100 100 - 100 HG3 GLN 89 + HG3 GLN 89 OK 97 97 - 100 HG2 GLN 96 + HG2 GLN 96 OK 72 72 - 100 HG2 GLN 86 - HG2 GLN 86 OK 28 28 - 100 Peak 3522 from cnoeabs.peaks (2.24, 2.25, 34.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 HG2 GLN 96 + HG2 GLN 96 OK 59 59 - 100 Reference assignment not found: HG3 GLN 89 - HG2 GLN 89 Peak 3523 from cnoeabs.peaks (6.74, 2.25, 34.01 ppm; 4.97 A): 3 out of 20 assignments used, quality = 1.00: * HE21 GLN 89 + HG2 GLN 89 OK 100 100 - 100 - 3.5=100 HE21 GLN 89 + HG3 GLN 89 OK 99 99 - 100 - 3.5=100 HE21 GLN 89 + HG2 GLN 96 OK 54 83 - 66 - ~2677=8, ~11186=8...(35) HE21 GLN 86 - HG2 GLN 86 OK 45 45 - 100 - 3.5=100 HE21 GLN 49 - HG2 GLN 89 OK 27 99 - 27 - 1.7/6576=3, 6569=3...(13) HE21 GLN 49 - HG3 GLN 89 OK 26 96 - 26 - 1.7/6576=3, 6569/1.8=3...(13) HE21 GLN 49 - HG2 GLN 86 OK 23 55 - 42 - 6569/3.0=5, 3367/1.8=5...(21) HD22 ASN 78 - HG2 GLN 86 OK 20 57 - 35 - 3367/1.8=5, ~3361=4...(15) HE21 GLN 86 - HG2 GLN 89 OK 20 87 - 23 - ~7517=3, 7509/3.0=2...(13) HE21 GLN 86 - HG3 GLN 89 OK 20 84 - 24 - ~7517=3, 7509/3.0=2...(13) HE21 GLN 86 - HG2 GLN 96 OK 16 66 - 24 - ~10958=4, ~11260=4...(8) HE21 GLN 89 - HG2 GLN 86 OK 15 59 - 25 - 3367/1.8=3, 7520/3.5=2...(10) HD22 ASN 78 - HG2 GLN 89 lone 7 99 - 7 - HD22 ASN 78 - HG3 GLN 89 lone 7 98 - 7 - HE21 GLN 49 - HG2 GLN 96 lone 6 80 - 8 - HD22 ASN 78 - HG2 GLN 96 lone 3 81 - 3 - HD1 TRP 48 - HG2 GLN 89 lone 2 68 - 3 - HD1 TRP 48 - HG3 GLN 89 lone 2 65 - 3 - HD1 TRP 48 - HG2 GLN 96 lone 1 49 - 3 - HD1 TRP 48 - HG2 GLN 86 lone 1 32 - 3 - Peak 3524 from cnoeabs.peaks (7.43, 2.25, 34.01 ppm; 4.18 A): 3 out of 24 assignments used, quality = 1.00: * HE22 GLN 89 + HG2 GLN 89 OK 100 100 - 100 - 3.5=100 HE22 GLN 89 + HG3 GLN 89 OK 99 99 - 100 - 3.5=100 H GLY 97 + HG2 GLN 96 OK 61 82 - 74 - 4.9=63, 7231/4.8=15...(6) HE22 GLN 89 - HG2 GLN 96 OK 43 83 - 52 - 7597=7, 7213/4.8=5...(28) H GLY 97 - HG2 GLN 89 OK 23 100 - 23 - 4.1/2655=3, 4.1/2645=3...(9) H GLY 97 - HG3 GLN 89 OK 20 98 - 21 - 7234/3.0=3, 4.1/2655=3...(9) HE22 GLN 89 - HG2 GLN 86 OK 13 59 - 22 - ~3367=2, 7597/3.0=2...(7) H GLY 97 - HG2 GLN 86 poor 9 58 - 16 - 10141/3.5=5, 7235/3.0=1...(7) HZ2 TRP 60 - HG2 GLN 89 lone 7 77 - 8 - ~11083=2, ~10832=1, 5.0/10916=1 HZ2 TRP 60 - HG3 GLN 89 lone 6 74 - 8 - ~11083=2, ~10832=1 HZ3 TRP 16 - HG2 GLN 96 lone 4 80 - 5 - 7213/4.8=1 H VAL 25 - HG2 GLN 96 lone 4 74 - 5 - 6306/3.0=1 HZ2 TRP 60 - HG2 GLN 96 lone 3 57 - 6 - H VAL 25 - HG2 GLN 89 lone 3 95 - 3 - H VAL 25 - HG3 GLN 89 lone 3 92 - 3 - HZ3 TRP 16 - HG2 GLN 89 lone 3 99 - 3 - HZ3 TRP 16 - HG3 GLN 89 lone 3 97 - 3 - HZ2 TRP 16 - HG2 GLN 89 lone 1 59 - 2 - HZ2 TRP 16 - HG3 GLN 89 lone 1 57 - 2 - HZ2 TRP 60 - HG2 GLN 86 lone 1 38 - 2 - HZ3 TRP 16 - HG2 GLN 86 lone 1 56 - 2 - HZ2 TRP 16 - HG2 GLN 96 lone 1 43 - 2 - H VAL 25 - HG2 GLN 86 lone 1 51 - 1 - HZ2 TRP 16 - HG2 GLN 86 lone 0 28 - 1 - Peak 3526 from cnoeabs.peaks (8.32, 2.24, 34.01 ppm; 4.45 A): 2 out of 12 assignments used, quality = 0.99: * H GLN 89 + HG3 GLN 89 OK 93 100 - 93 - 4.9=73, 3508/3.0=30...(13) H GLN 89 + HG2 GLN 89 OK 92 99 - 93 - 4.9=73, 3508/3.0=30...(14) H GLN 89 - HG2 GLN 96 OK 22 69 - 33 - 7579=4, 4.0/3512=3...(14) H GLN 89 - HG3 GLN 96 OK 17 56 - 30 - 7579/1.8=3, 7569/3.0=3...(14) H ILE 77 - HG2 GLN 89 OK 14 85 - 16 - 3499/3.0=4, 3508/3.0=3...(4) H ILE 77 - HG3 GLN 89 OK 14 88 - 16 - 3499/3.0=4, 3508/3.0=3...(4) H ILE 77 - HG2 GLN 96 poor 10 54 - 18 - 7089/3.5=4, 4.4/9963=3...(7) H GLU 110 - HG3 GLN 89 poor 9 73 - 11 - 3508/3.0=3, 3499/3.0=2 H GLU 110 - HG2 GLN 89 poor 8 70 - 12 - 3508/3.0=3, 3499/3.0=2 H ILE 77 - HG3 GLN 96 poor 4 44 - 10 - 7089/3.5=4, 7089/4.8=2 H GLU 110 - HG2 GLN 96 lone 3 43 - 6 - H GLU 110 - HG3 GLN 96 lone 1 34 - 4 - Peak 3527 from cnoeabs.peaks (4.50, 2.24, 34.01 ppm; 3.65 A): 2 out of 44 assignments used, quality = 0.99: * HA GLN 89 + HG3 GLN 89 OK 92 100 - 92 - 4.0=73, 3.0/3513=12...(18) HA GLN 89 + HG2 GLN 89 OK 91 99 - 92 - 4.0=73, 3.0/3513=12...(18) HA LYS 88 - HG2 GLN 89 OK 38 98 - 39 - 3401/4.9=13, 3509/3.0=6...(14) HA LYS 88 - HG3 GLN 89 OK 38 100 - 38 - 3401/4.9=13, 3509/3.0=6...(13) HA GLN 19 - HG3 GLN 89 OK 24 100 - 24 - 3509/3.0=3, 507/1.8=3...(8) HA GLN 19 - HG2 GLN 89 OK 23 98 - 24 - 3509/3.0=3, 507=3...(7) HA PRO 100 - HG2 GLN 96 OK 23 69 - 34 - 10171/3.5=21...(4) HA GLN 89 - HG2 GLN 96 OK 22 69 - 32 - 3494=4, 3492/3.0=4...(14) HA GLN 89 - HG3 GLN 96 OK 20 56 - 37 - 3492/3.0=4, 3495=3...(22) HA PRO 100 - HG3 GLN 96 OK 19 56 - 34 - 10171/3.5=21...(4) HA LYS 88 - HG2 GLN 96 OK 11 68 - 16 - 3394/3.0=2, 3.6/7579=2...(5) HA TRP 60 - HG2 GLN 89 lone 8 98 - 8 - 3509/3.0=1, 3500/3.0=1 HA TRP 60 - HG3 GLN 89 lone 7 100 - 7 - 3509/3.0=1, 3500/3.0=1 HA GLN 19 - HG2 GLN 96 poor 7 67 - 11 - 8856/3.5=2, 3.6/6234=2, 507=1 HA LYS 88 - HG3 GLN 96 poor 6 56 - 11 - 3394/3.0=2, 3.6/7580=1...(4) HA GLN 19 - HG3 GLN 96 poor 6 55 - 11 - 3.6/6241=3, 8856/3.5=2 HA PRO 100 - HG3 GLN 89 lone 6 100 - 6 - 3509/3.0=1 HA PRO 100 - HG2 GLN 89 lone 6 99 - 6 - 3509/3.0=1 HA ALA 45 - HG3 GLN 89 lone 4 99 - 4 - HA ALA 45 - HG2 GLN 89 lone 3 97 - 3 - HA ASN 68 - HG3 GLN 89 lone 3 100 - 3 - HA ASN 68 - HG2 GLN 89 lone 3 98 - 3 - HA TRP 60 - HG2 GLN 96 lone 2 67 - 3 - HA TYR 39 - HG3 GLN 89 lone 2 91 - 2 - HA TYR 39 - HG2 GLN 89 lone 2 88 - 2 - HA SER 4 - HG3 GLN 89 lone 1 98 - 1 - HA SER 4 - HG2 GLN 89 lone 1 96 - 1 - HA TRP 60 - HG3 GLN 96 lone 1 55 - 2 - HA ASN 68 - HG2 GLN 96 lone 1 68 - 2 - HA SER 107 - HG3 GLN 89 lone 1 90 - 1 - HA SER 107 - HG2 GLN 89 lone 1 87 - 1 - HA ASN 68 - HG3 GLN 96 lone 1 55 - 1 - HA SER 9 - HG3 GLN 89 lone 1 70 - 1 - HA SER 9 - HG2 GLN 89 lone 1 67 - 1 - HA ALA 45 - HG2 GLN 96 lone 1 66 - 1 - HA ALA 45 - HG3 GLN 96 lone 1 54 - 1 - HA TYR 39 - HG2 GLN 96 lone 0 57 - 1 - HA SER 4 - HG2 GLN 96 lone 0 65 - 1 - HA TYR 39 - HG3 GLN 96 lone 0 46 - 1 - HA SER 107 - HG2 GLN 96 lone 0 56 - 1 - HA SER 9 - HG2 GLN 96 lone 0 40 - 1 - HA SER 4 - HG3 GLN 96 lone 0 53 - 1 - HA SER 107 - HG3 GLN 96 lone 0 45 - 1 - HA SER 9 - HG3 GLN 96 lone 0 32 - 1 - Peak 3528 from cnoeabs.peaks (1.86, 2.24, 34.01 ppm; 3.06 A): 4 out of 48 assignments used, quality = 1.00: * HB2 GLN 89 + HG3 GLN 89 OK 100 100 - 100 - 3.0=100 HB2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 - 3.0=100 HB3 GLN 96 + HG2 GLN 96 OK 63 63 - 100 - 3.0=100 HB3 GLN 96 + HG3 GLN 96 OK 51 51 - 100 - 3.0=100 HB3 GLN 96 - HG2 GLN 89 OK 36 95 - 38 - 3510/3.0=3, 2656/1.8=3...(17) HB3 GLN 96 - HG3 GLN 89 OK 35 97 - 36 - 3510/3.0=3, 2655/1.8=3...(14) HB2 GLN 89 - HG2 GLN 96 OK 24 69 - 35 - 3503=5, 1.8/3512=3...(13) HB2 GLN 89 - HG3 GLN 96 OK 21 56 - 38 - 3504=3, 3503/1.8=3...(14) HB3 GLN 86 - HG3 GLN 89 OK 16 82 - 20 - 3510/3.0=2, 3345/1.8=1...(4) HB3 GLN 86 - HG2 GLN 89 OK 15 79 - 19 - 3510/3.0=2, 3345=1, 3492/4.0=1 HB VAL 76 - HG3 GLN 89 OK 12 98 - 12 - 9963=2, 9963/1.8=2, 3510/3.0=1 HB VAL 76 - HG2 GLN 89 OK 12 95 - 13 - 9963=2, 9963/1.8=2, 3510/3.0=1 HB VAL 76 - HG2 GLN 96 OK 12 64 - 19 - 9963=3, 2400/3.5=3...(6) HB3 ARG 44 - HG3 GLN 89 OK 10 84 - 12 - 1.8/10897=2, ~10897=2...(4) HB3 ARG 44 - HG2 GLN 89 poor 10 81 - 12 - 1.8/10897=2, ~10897=2...(4) HB VAL 76 - HG3 GLN 96 poor 9 52 - 17 - 2400/3.5=3, 9963/1.8=3...(6) HB VAL 103 - HG2 GLN 96 poor 9 65 - 14 - ~10728=4, ~11264=3...(4) HB VAL 103 - HG3 GLN 96 poor 8 53 - 14 - ~10728=4, ~11264=3...(4) HB3 GLN 86 - HG2 GLN 96 poor 6 50 - 13 - 3345=1 HB3 LEU 12 - HG2 GLN 96 lone 6 68 - 9 - 2644/3.0=1 HB3 LEU 12 - HG3 GLN 89 lone 6 100 - 6 - HB3 LEU 12 - HG3 GLN 96 poor 6 56 - 10 - 2644/3.0=1 HB3 LEU 12 - HG2 GLN 89 lone 6 99 - 6 - HB3 GLN 86 - HG3 GLN 96 poor 4 40 - 11 - 3347/1.8=1 HB3 GLU 110 - HG3 GLN 89 lone 4 77 - 5 - HB3 GLU 110 - HG2 GLN 89 lone 4 74 - 5 - HB2 GLU 110 - HG3 GLN 89 lone 3 73 - 4 - HB2 GLU 110 - HG2 GLN 89 lone 3 70 - 4 - HB3 ARG 44 - HG2 GLN 96 lone 3 51 - 5 - ~10897=1 HB3 GLU 110 - HG2 GLN 96 lone 2 46 - 5 - HB2 GLU 110 - HG2 GLN 96 lone 2 43 - 6 - HB2 LEU 17 - HG3 GLN 89 lone 2 100 - 2 - HB3 ARG 44 - HG3 GLN 96 lone 2 41 - 5 - 1.8/10897=1 HB2 LEU 17 - HG2 GLN 89 lone 2 99 - 2 - HB2 LEU 17 - HG2 GLN 96 lone 2 69 - 3 - HB2 LEU 17 - HG3 GLN 96 lone 2 56 - 3 - HB2 GLU 110 - HG3 GLN 96 lone 2 34 - 4 - HB3 GLU 110 - HG3 GLN 96 lone 1 37 - 4 - HB3 GLU 56 - HG2 GLN 96 lone 1 51 - 2 - HB3 GLU 56 - HG2 GLN 89 lone 1 81 - 1 - HB3 GLU 56 - HG3 GLN 89 lone 1 84 - 1 - HB VAL 103 - HG2 GLN 89 lone 1 96 - 1 - HB VAL 103 - HG3 GLN 89 lone 1 99 - 1 - HG3 GLU 56 - HG2 GLN 96 lone 1 36 - 2 - HB3 GLU 56 - HG3 GLN 96 lone 1 41 - 2 - HG3 GLU 56 - HG3 GLN 96 lone 1 29 - 2 - HG3 GLU 56 - HG3 GLN 89 lone 1 63 - 1 - HG3 GLU 56 - HG2 GLN 89 lone 1 61 - 1 - Peak 3529 from cnoeabs.peaks (1.95, 2.24, 34.01 ppm; 3.06 A): 2 out of 68 assignments used, quality = 1.00: * HB3 GLN 89 + HG3 GLN 89 OK 100 100 - 100 - 3.0=100 HB3 GLN 89 + HG2 GLN 89 OK 99 99 - 100 - 3.0=100 HB3 GLN 89 - HG2 GLN 96 OK 24 69 - 35 - 3512=5, 1.8/3503=3...(12) HB3 GLN 89 - HG3 GLN 96 OK 20 56 - 36 - 3513=4, 3512/1.8=4...(12) HB3 GLN 19 - HG3 GLN 89 OK 16 84 - 20 - 525/1.8=2, 3502/3.0=2...(5) HB3 GLN 19 - HG2 GLN 89 OK 16 81 - 20 - 525=2, 3502/3.0=2...(5) HB2 GLU 54 - HG2 GLN 96 poor 8 69 - 12 - ~2640=1, ~10935=1...(4) HB2 GLU 54 - HG3 GLN 96 lone 6 56 - 10 - ~2640=1, ~2650=1 HB2 GLU 94 - HG3 GLN 89 lone 5 84 - 6 - HB2 GLU 94 - HG2 GLN 89 lone 5 81 - 6 - HG13 ILE 90 - HG3 GLN 89 lone 5 100 - 5 - HG13 ILE 90 - HG2 GLN 89 lone 5 99 - 5 - HB3 GLU 63 - HG2 GLN 96 lone 5 65 - 7 - HB2 GLU 54 - HG2 GLN 89 lone 5 99 - 5 - HB2 GLU 54 - HG3 GLN 89 lone 5 100 - 5 - HG3 PRO 100 - HG3 GLN 89 lone 4 99 - 4 - HG2 PRO 100 - HG3 GLN 89 lone 4 99 - 4 - HG3 PRO 100 - HG2 GLN 89 lone 4 98 - 4 - HG2 PRO 100 - HG2 GLN 89 lone 4 98 - 4 - HB2 GLU 94 - HG2 GLN 96 lone 4 51 - 8 - 3.0/2593=2, 3.9/7184=1 HG3 PRO 100 - HG2 GLN 96 lone 4 67 - 5 - ~10175=2, ~10181=1 HG2 PRO 100 - HG2 GLN 96 lone 4 67 - 5 - ~10175=2, ~10181=1 HB3 GLN 19 - HG2 GLN 96 lone 4 51 - 7 - HB3 GLN 19 - HG3 GLN 96 lone 3 41 - 8 - 4.6/6241=1 HB ILE 90 - HG3 GLN 89 lone 3 71 - 4 - HB3 GLU 63 - HG3 GLN 96 lone 3 53 - 5 - HB3 GLU 63 - HG2 GLN 89 lone 3 96 - 3 - HB3 GLU 63 - HG3 GLN 89 lone 3 99 - 3 - HB ILE 90 - HG2 GLN 89 lone 3 69 - 4 - HG2 PRO 100 - HG3 GLN 96 lone 3 55 - 5 - ~10175=2, ~10181=1 HG3 PRO 100 - HG3 GLN 96 lone 3 55 - 5 - ~10175=2, ~10181=1 HB2 GLU 94 - HG3 GLN 96 lone 3 41 - 6 - HB2 GLN 27 - HG2 GLN 96 lone 2 57 - 4 - HB3 GLN 27 - HG2 GLN 96 lone 2 53 - 4 - HB VAL 69 - HG3 GLN 89 lone 2 94 - 2 - HB VAL 69 - HG2 GLN 89 lone 2 91 - 2 - HB3 GLU 101 - HG2 GLN 96 lone 2 67 - 3 - HB3 LEU 70 - HG3 GLN 89 lone 2 100 - 2 - HB3 LEU 70 - HG2 GLN 89 lone 2 98 - 2 - HB2 LYS 31 - HG3 GLN 89 lone 2 85 - 2 - HB2 LYS 31 - HG2 GLN 89 lone 2 82 - 2 - HB3 GLU 101 - HG3 GLN 89 lone 2 100 - 1 - HB3 GLU 101 - HG2 GLN 89 lone 1 98 - 1 - HB2 GLN 27 - HG3 GLN 96 lone 2 46 - 3 - HB3 GLU 101 - HG3 GLN 96 lone 1 55 - 3 - HB3 GLN 27 - HG3 GLN 96 lone 1 43 - 3 - HB2 GLN 72 - HG2 GLN 96 lone 1 35 - 4 - HG13 ILE 90 - HG2 GLN 96 lone 1 69 - 2 - HB2 GLN 27 - HG2 GLN 89 lone 1 88 - 1 - HB2 GLN 27 - HG3 GLN 89 lone 1 91 - 1 - HB2 GLN 72 - HG3 GLN 96 lone 1 28 - 4 - HB3 GLN 27 - HG2 GLN 89 lone 1 84 - 1 - HB3 GLN 27 - HG3 GLN 89 lone 1 87 - 1 - HB2 GLN 72 - HG2 GLN 89 lone 1 59 - 2 - HG3 PRO 43 - HG3 GLN 89 lone 1 81 - 1 - HB2 GLN 72 - HG3 GLN 89 lone 1 61 - 1 - HG3 PRO 43 - HG2 GLN 89 lone 1 78 - 1 - HG13 ILE 90 - HG3 GLN 96 lone 1 56 - 1 - HB VAL 69 - HG2 GLN 96 lone 1 60 - 1 - HB VAL 69 - HG3 GLN 96 lone 1 48 - 1 - HB ILE 90 - HG2 GLN 96 lone 1 42 - 1 - HB3 LEU 70 - HG2 GLN 96 lone 0 68 - 1 - HB2 LYS 31 - HG2 GLN 96 lone 0 52 - 1 - HB3 LEU 70 - HG3 GLN 96 lone 0 56 - 1 - HB2 LYS 31 - HG3 GLN 96 lone 0 42 - 1 - HB ILE 90 - HG3 GLN 96 lone 0 33 - 1 - HG3 PRO 43 - HG2 GLN 96 lone 0 48 - 0 - HG3 PRO 43 - HG3 GLN 96 lone 0 39 - 0 - Peak 3530 from cnoeabs.peaks (2.25, 2.24, 34.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 HG2 GLN 96 + HG2 GLN 96 OK 59 59 - 100 Reference assignment not found: HG2 GLN 89 - HG3 GLN 89 Peak 3531 from cnoeabs.peaks (2.24, 2.24, 34.01 ppm; diagonal): 3 out of 4 assignments used, quality = 1.00: * HG3 GLN 89 + HG3 GLN 89 OK 100 100 - 100 HG2 GLN 89 + HG2 GLN 89 OK 97 97 - 100 HG2 GLN 96 + HG2 GLN 96 OK 47 47 - 100 HG3 GLN 96 - HG3 GLN 96 OK 30 30 - 100 Peak 3532 from cnoeabs.peaks (6.74, 2.24, 34.01 ppm; 4.94 A): 2 out of 20 assignments used, quality = 1.00: * HE21 GLN 89 + HG3 GLN 89 OK 100 100 - 100 - 3.5=100 HE21 GLN 89 + HG2 GLN 89 OK 99 99 - 100 - 3.5=100 HE21 GLN 89 - HG2 GLN 96 OK 44 69 - 65 - ~2677=8, ~11186=7...(35) HE21 GLN 89 - HG3 GLN 96 OK 37 56 - 65 - ~11186=7, ~11185=7...(37) HE21 GLN 49 - HG3 GLN 89 OK 26 99 - 26 - 6569/1.8=3, 1.7/6576=3...(13) HE21 GLN 49 - HG2 GLN 89 OK 26 96 - 26 - 1.7/6576=3, 6569=3...(13) HE21 GLN 86 - HG3 GLN 89 OK 20 87 - 23 - ~7517=3, 7509/3.0=2...(12) HE21 GLN 86 - HG2 GLN 89 OK 18 84 - 22 - ~7517=3, 7509/3.0=2...(13) HE21 GLN 86 - HG2 GLN 96 OK 12 53 - 23 - ~10958=4, ~11260=4...(7) HE21 GLN 86 - HG3 GLN 96 poor 10 43 - 23 - ~10958=4, ~11260=4...(8) HD22 ASN 78 - HG3 GLN 89 lone 7 99 - 7 - HD22 ASN 78 - HG2 GLN 89 lone 7 98 - 7 - HE21 GLN 49 - HG2 GLN 96 lone 5 65 - 7 - HE21 GLN 49 - HG3 GLN 96 lone 3 53 - 6 - HD22 ASN 78 - HG2 GLN 96 lone 2 67 - 3 - HD1 TRP 48 - HG2 GLN 89 lone 2 65 - 3 - HD1 TRP 48 - HG3 GLN 89 lone 2 68 - 2 - HD1 TRP 48 - HG2 GLN 96 lone 1 39 - 3 - HD22 ASN 78 - HG3 GLN 96 lone 1 55 - 2 - HD1 TRP 48 - HG3 GLN 96 lone 0 31 - 2 - Peak 3533 from cnoeabs.peaks (7.43, 2.24, 34.01 ppm; 4.18 A): 3 out of 24 assignments used, quality = 1.00: * HE22 GLN 89 + HG3 GLN 89 OK 100 100 - 100 - 3.5=100 HE22 GLN 89 + HG2 GLN 89 OK 99 99 - 100 - 3.5=100 H GLY 97 + HG2 GLN 96 OK 50 68 - 74 - 4.9=63, 7231/4.8=15...(6) H GLY 97 - HG3 GLN 96 OK 40 55 - 73 - 4.9=63, 7231/4.8=15...(5) HE22 GLN 89 - HG2 GLN 96 OK 35 69 - 52 - 7597=7, 7213/4.8=5...(28) HE22 GLN 89 - HG3 GLN 96 OK 31 56 - 56 - 7597/1.8=6, 7213/4.8=5...(33) H GLY 97 - HG2 GLN 89 OK 21 98 - 21 - 4.1/2655=3, 4.1/2645=3...(9) H GLY 97 - HG3 GLN 89 OK 19 100 - 20 - 7234/3.0=3, 4.1/2655=2...(9) HZ2 TRP 60 - HG3 GLN 89 lone 6 77 - 8 - ~11083=2, ~10832=1 HZ2 TRP 60 - HG2 GLN 89 lone 6 74 - 8 - ~11083=2, ~10832=1 HZ3 TRP 16 - HG2 GLN 96 lone 3 66 - 5 - 7213/4.8=1 H VAL 25 - HG2 GLN 96 lone 3 61 - 5 - 6306/3.0=1 H VAL 25 - HG2 GLN 89 lone 3 92 - 3 - H VAL 25 - HG3 GLN 89 lone 3 95 - 3 - HZ3 TRP 16 - HG2 GLN 89 lone 3 97 - 3 - HZ3 TRP 16 - HG3 GLN 89 lone 3 99 - 3 - HZ2 TRP 60 - HG2 GLN 96 lone 2 46 - 5 - HZ3 TRP 16 - HG3 GLN 96 lone 2 54 - 4 - 7213/4.8=1 H VAL 25 - HG3 GLN 96 lone 2 49 - 5 - 6306/3.0=1 HZ2 TRP 60 - HG3 GLN 96 lone 2 37 - 5 - HZ2 TRP 16 - HG3 GLN 89 lone 1 59 - 2 - HZ2 TRP 16 - HG2 GLN 89 lone 1 57 - 2 - HZ2 TRP 16 - HG2 GLN 96 lone 1 34 - 2 - HZ2 TRP 16 - HG3 GLN 96 lone 0 27 - 1 - Peak 3535 from cnoeabs.peaks (8.79, 4.68, 59.00 ppm; 5.17 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 90 + HA ILE 90 OK 100 100 - 100 - 3.0=100 H GLU 63 - HA ILE 90 OK 40 99 - 41 - 3542/3.0=9, 6823/3.8=7...(12) H ILE 23 - HA ILE 90 OK 29 96 - 30 - 3542/3.0=5, ~603=4...(11) H ASN 85 - HA ILE 90 lone 6 91 - 7 - 3542/3.0=1, 3570/4.2=1, ~3304=1 Peak 3536 from cnoeabs.peaks (4.68, 4.68, 59.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 90 + HA ILE 90 OK 100 100 - 100 Peak 3537 from cnoeabs.peaks (1.99, 4.68, 59.00 ppm; 4.71 A): 3 out of 16 assignments used, quality = 1.00: * HB ILE 90 + HA ILE 90 OK 100 100 - 100 - 3.0=100 HG13 ILE 90 + HA ILE 90 OK 71 71 - 100 - 3.8=100 HB2 GLU 94 + HA ILE 90 OK 53 100 - 53 - ~10114=7, 9879/4.2=6...(21) HB2 GLU 54 - HA ILE 90 OK 22 77 - 29 - ~3546=3, 9879/4.2=3...(16) HB VAL 69 - HA ILE 90 OK 18 96 - 19 - 2.1/3538=3, ~2173=2...(11) HB3 LEU 70 - HA ILE 90 OK 17 61 - 27 - ~2219=3, 3543=3...(15) HB3 GLN 89 - HA ILE 90 OK 16 71 - 23 - 3516/3.0=19 HB2 GLN 72 - HA ILE 90 OK 11 100 - 12 - 9879/4.2=2, ~2273=2...(5) HB3 GLN 27 - HA ILE 90 OK 11 99 - 11 - 3.0/10302=1 HB3 PRO 100 - HA ILE 90 OK 11 99 - 10 - ~7602=1 HB2 GLN 27 - HA ILE 90 OK 10 98 - 11 - 3.0/10302=1 HB2 LYS 31 - HA ILE 90 lone 10 99 - 10 - ~9095=1, ~10823=1 HG2 PRO 100 - HA ILE 90 lone 7 85 - 8 - HG3 PRO 100 - HA ILE 90 lone 7 85 - 8 - HB VAL 6 - HA ILE 90 lone 5 100 - 5 - 3.0/8670=1 HB3 GLN 19 - HA ILE 90 lone 5 100 - 5 - 7610/3.0=1 Peak 3538 from cnoeabs.peaks (0.78, 4.68, 59.00 ppm; 4.02 A): 1 out of 12 assignments used, quality = 1.00: * QG2 ILE 90 + HA ILE 90 OK 100 100 - 100 - 3.2=100 QG2 ILE 28 - HA ILE 90 OK 39 100 - 39 - 3550=6, 2564/4.2=4...(20) QD2 LEU 36 - HA ILE 90 OK 33 99 - 33 - 1050=4, 2.1/1058=3...(15) QG2 ILE 23 - HA ILE 90 OK 28 90 - 32 - 3550=4, 4.0/3535=3...(12) QD1 ILE 11 - HA ILE 90 OK 23 96 - 24 - ~10823=3, ~10682=3...(13) QD1 ILE 23 - HA ILE 90 OK 23 82 - 27 - 643/3.0=3, ~635=3...(9) QG2 VAL 69 - HA ILE 90 OK 17 100 - 17 - 2184/3.0=2, 2184/3.8=2...(5) HG2 LYS 52 - HA ILE 90 lone 8 98 - 8 - QD1 ILE 67 - HA ILE 90 lone 8 92 - 9 - 8432/3.8=1 HB3 LEU 55 - HA ILE 90 lone 7 98 - 7 - QG1 VAL 29 - HA ILE 90 lone 4 79 - 5 - QD2 LEU 109 - HA ILE 90 lone 4 82 - 4 - Peak 3539 from cnoeabs.peaks (2.13, 4.68, 59.00 ppm; 6.00 A): 3 out of 8 assignments used, quality = 1.00: * HG12 ILE 90 + HA ILE 90 OK 100 100 - 100 - 3.8=100 HG2 GLU 94 + HA ILE 90 OK 79 99 - 81 - 10115/4.2=32...(30) HB3 GLU 94 + HA ILE 90 OK 68 96 - 71 - ~10114=12, 3546/3.0=9...(26) HB3 GLU 54 - HA ILE 90 OK 42 99 - 42 - 3546/3.0=6, 2568/4.2=6...(20) HB2 GLU 63 - HA ILE 90 OK 33 61 - 53 - 4.0/3535=8, ~1955=6...(26) HG3 GLU 63 - HA ILE 90 OK 31 63 - 49 - 5.1/3535=7, 3.0/3540=4...(25) HG2 GLU 63 - HA ILE 90 OK 30 61 - 49 - 5.1/3535=7, 3.0/3540=4...(25) HG2 GLU 110 - HA ILE 90 lone 3 77 - 3 - Peak 3540 from cnoeabs.peaks (1.95, 4.68, 59.00 ppm; 4.90 A): 2 out of 17 assignments used, quality = 1.00: * HG13 ILE 90 + HA ILE 90 OK 100 100 - 100 - 3.8=100 HB ILE 90 + HA ILE 90 OK 71 71 - 100 - 3.0=100 HB2 GLU 94 - HA ILE 90 OK 45 84 - 53 - ~10114=8, ~10117=6...(23) HB3 GLU 63 - HA ILE 90 OK 39 99 - 40 - 4.0/3535=6, ~1955=4...(20) HB3 GLN 89 - HA ILE 90 OK 33 100 - 33 - 3516/3.0=28 HB2 GLU 54 - HA ILE 90 OK 32 100 - 33 - 10462/4.2=4, ~3546=4...(17) HB3 LEU 70 - HA ILE 90 OK 28 100 - 28 - ~2219=3, ~10823=2...(17) HB VAL 69 - HA ILE 90 OK 18 94 - 20 - 2.1/3538=3, ~2173=2...(11) HB2 GLN 27 - HA ILE 90 OK 10 91 - 11 - 3.0/10302=1 HB3 GLN 27 - HA ILE 90 poor 10 87 - 11 - 3.0/10302=1 HG2 PRO 100 - HA ILE 90 lone 9 99 - 9 - HG3 PRO 100 - HA ILE 90 lone 9 99 - 9 - HB2 LYS 31 - HA ILE 90 poor 9 85 - 10 - ~9095=1, ~10823=1, ~10682=1 HB2 GLN 72 - HA ILE 90 poor 6 61 - 10 - ~2273=2, 9879/4.2=1...(5) HB3 GLU 101 - HA ILE 90 lone 5 100 - 5 - 10462/4.2=1 HB3 GLN 19 - HA ILE 90 lone 4 84 - 4 - ~7602=1 HG3 PRO 43 - HA ILE 90 lone 2 81 - 2 - Peak 3542 from cnoeabs.peaks (8.79, 1.99, 40.47 ppm; 4.64 A): 1 out of 8 assignments used, quality = 1.00: * H ILE 90 + HB ILE 90 OK 100 100 - 100 - 4.0=100 H GLU 63 - HB ILE 90 OK 42 99 - 42 - 6823/3.0=7, 3570/3.2=6...(17) H ILE 23 - HB ILE 90 OK 24 96 - 25 - 3535/3.0=5, ~620=4...(9) H ILE 90 - HB3 LEU 70 poor 6 49 - 13 - 10823/2.9=4, 3.0/3543=2...(4) H ASN 85 - HB ILE 90 lone 6 91 - 6 - 3570/3.2=1, 3535/3.0=1 H GLU 63 - HB3 LEU 70 poor 5 47 - 11 - ~9669=2, 6820/1.8=1, ~1963=1 H ILE 23 - HB3 LEU 70 lone 2 44 - 4 - H ASN 85 - HB3 LEU 70 lone 1 40 - 2 - Peak 3543 from cnoeabs.peaks (4.68, 1.99, 40.47 ppm; 4.29 A): 1 out of 14 assignments used, quality = 1.00: * HA ILE 90 + HB ILE 90 OK 100 100 - 100 - 3.0=100 HA LEU 12 - HB ILE 90 OK 38 100 - 38 - 199/3.2=6, 3550/2.1=4...(18) HA LEU 36 - HB ILE 90 OK 21 70 - 31 - 3.0/10682=5, 4.0/8253=3...(16) HA ILE 90 - HB3 LEU 70 OK 11 49 - 22 - ~2219=2, ~10823=2...(9) HA SER 105 - HB ILE 90 lone 5 99 - 5 - HA LEU 36 - HB3 LEU 70 poor 5 28 - 17 - 3.0/8255=2, 4.0/9169=2...(6) HA LEU 12 - HB3 LEU 70 lone 4 49 - 9 - ~6100=2, ~6097=2, 3.8/8075=1 HA HIS 7 - HB ILE 90 lone 4 100 - 4 - HA TRP 16 - HB ILE 90 lone 4 79 - 4 - HA ASN 108 - HB ILE 90 lone 3 99 - 2 - HA TRP 16 - HB3 LEU 70 lone 1 33 - 4 - ~6163=1 HA SER 105 - HB3 LEU 70 lone 1 47 - 1 - HA ASN 108 - HB3 LEU 70 lone 1 48 - 1 - HA HIS 7 - HB3 LEU 70 lone 1 49 - 1 - Peak 3544 from cnoeabs.peaks (1.99, 1.99, 40.47 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HB ILE 90 + HB ILE 90 OK 100 100 - 100 HB3 LEU 70 - HB3 LEU 70 OK 24 24 - 100 Peak 3545 from cnoeabs.peaks (0.78, 1.99, 40.47 ppm; 3.56 A): 2 out of 24 assignments used, quality = 1.00: * QG2 ILE 90 + HB ILE 90 OK 100 100 - 100 - 2.1=100 QG2 ILE 28 + HB ILE 90 OK 52 100 - 52 - 3.2/3548=5, 3555/3.2=5...(31) QG2 VAL 69 - HB3 LEU 70 OK 40 49 - 82 - 8577/3.1=25, 9799/2.9=16...(23) QD1 ILE 11 - HB ILE 90 OK 39 96 - 40 - ~8763=5, 2.1/10682=5...(20) QD2 LEU 36 - HB ILE 90 OK 35 99 - 36 - 9169=4, 2.1/8253=3...(14) HG2 LYS 52 - HB3 LEU 70 OK 35 46 - 76 - 9413/3.1=18...(26) HB3 LEU 55 - HB3 LEU 70 OK 28 46 - 62 - 1676/3.1=8, ~2211=5...(34) QG2 VAL 69 - HB ILE 90 OK 27 100 - 27 - 2184=2, 3.2/2173=2...(10) QD1 ILE 67 - HB3 LEU 70 OK 26 41 - 64 - 10468/3.1=15...(29) QD1 ILE 11 - HB3 LEU 70 OK 22 44 - 50 - 8935/3.1=10, 10837/2.9=6...(22) QG2 ILE 23 - HB ILE 90 OK 20 90 - 23 - 3538/3.0=2, 4.0/3542=2...(10) QD1 ILE 23 - HB ILE 90 OK 17 82 - 21 - 643/4.0=2, 3538/3.0=2 QG2 ILE 28 - HB3 LEU 70 OK 14 49 - 28 - 766/4.0=3, 9821/2.9=2...(14) QG2 ILE 90 - HB3 LEU 70 OK 13 49 - 27 - ~2219=2, 11285/2.9=2...(12) QD2 LEU 36 - HB3 LEU 70 OK 12 47 - 25 - 9169=3, 2.1/8253=2...(9) QD1 ILE 67 - HB ILE 90 OK 11 92 - 12 - 8432/3.0=1 HG2 LYS 52 - HB ILE 90 OK 10 98 - 10 - HB3 LEU 55 - HB ILE 90 lone 9 98 - 9 - QD1 ILE 23 - HB3 LEU 70 poor 8 35 - 24 - 8935/3.1=7, 10837/2.9=3...(7) QG2 ILE 23 - HB3 LEU 70 poor 7 39 - 19 - ~8935=4, ~10485=1...(5) QG1 VAL 29 - HB3 LEU 70 poor 6 33 - 18 - 8189/2.9=4, 809/4.0=4...(6) QG1 VAL 29 - HB ILE 90 lone 6 79 - 7 - QD2 LEU 109 - HB ILE 90 lone 4 82 - 5 - QD2 LEU 109 - HB3 LEU 70 lone 2 35 - 6 - Peak 3546 from cnoeabs.peaks (2.13, 1.99, 40.47 ppm; 4.03 A): 4 out of 16 assignments used, quality = 1.00: * HG12 ILE 90 + HB ILE 90 OK 100 100 - 100 - 3.0=100 HG2 GLU 94 + HB ILE 90 OK 80 99 - 82 - 10115/3.2=22...(45) HB3 GLU 94 + HB ILE 90 OK 76 96 - 80 - ~10115=9, 3.0/2611=7...(52) HB3 GLU 54 + HB ILE 90 OK 54 99 - 55 - 3562/3.2=4, 2562/2.1=3...(35) HB2 GLU 63 - HB ILE 90 OK 26 61 - 42 - 4.0/3542=4, ~1958=2...(21) HG3 GLU 63 - HB ILE 90 OK 22 63 - 35 - 5.1/3542=3, ~8395=2...(13) HG2 GLU 63 - HB ILE 90 OK 21 61 - 35 - 5.1/3542=3, ~8395=2...(14) HG12 ILE 90 - HB3 LEU 70 OK 15 49 - 30 - ~2208=3, 2.1/3548=2...(15) HB3 GLU 54 - HB3 LEU 70 poor 5 48 - 11 - 4.6/6698=2 HB2 GLU 63 - HB3 LEU 70 poor 3 24 - 13 - ~9669=2, ~2208=1 HG3 GLU 63 - HB3 LEU 70 poor 3 25 - 11 - ~9674=1 HG2 GLU 63 - HB3 LEU 70 poor 3 24 - 11 - ~9674=1 HG2 GLU 94 - HB3 LEU 70 lone 2 47 - 5 - HB3 GLU 94 - HB3 LEU 70 lone 2 44 - 5 - HG2 GLU 110 - HB ILE 90 lone 2 77 - 2 - HG2 GLU 110 - HB3 LEU 70 lone 0 32 - 1 - Peak 3547 from cnoeabs.peaks (1.95, 1.99, 40.47 ppm; diagonal): 2 out of 2 assignments used, quality = 0.85: HB ILE 90 + HB ILE 90 OK 71 71 - 100 HB3 LEU 70 + HB3 LEU 70 OK 49 49 - 100 Reference assignment not found: HG13 ILE 90 - HB ILE 90 Peak 3548 from cnoeabs.peaks (0.66, 1.99, 40.47 ppm; 4.06 A): 2 out of 8 assignments used, quality = 1.00: * QD1 ILE 90 + HB ILE 90 OK 100 100 - 100 - 3.2=100 QD1 ILE 28 + HB ILE 90 OK 53 90 - 59 - 2564/2.1=5, ~773=4...(30) QD2 LEU 12 - HB ILE 90 OK 31 71 - 43 - 3.8/3543=4, 8075=4...(24) QD1 ILE 90 - HB3 LEU 70 OK 15 49 - 31 - ~2208=2, 10329/2.9=2...(17) QG2 VAL 21 - HB ILE 90 OK 15 65 - 23 - ~10933=3, ~8141=3...(10) QD1 ILE 28 - HB3 LEU 70 OK 11 39 - 29 - 10329/2.9=5, 790/4.0=3...(10) QD2 LEU 12 - HB3 LEU 70 poor 5 29 - 18 - ~10428=3, 10846/4.6=3...(7) QG2 VAL 21 - HB3 LEU 70 lone 1 26 - 3 - Peak 3549 from cnoeabs.peaks (8.79, 0.78, 16.92 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.96: * H ILE 90 + QG2 ILE 90 OK 85 100 - 85 - 4.0=81, 3570/3.2=8...(4) H ILE 23 + QG2 ILE 23 OK 73 80 - 91 - 4.0=79, 3.0/620=20...(9) H GLU 63 - QG2 ILE 90 OK 31 99 - 31 - 3542/2.1=5, 6823/3.2=5...(10) H GLU 63 - QG2 ILE 23 OK 25 86 - 29 - 611/2.1=5, 635/3.2=5...(8) H ILE 90 - QG2 ILE 23 OK 24 88 - 27 - 611/2.1=4, 603/3.2=4...(8) H ILE 23 - QG2 ILE 90 OK 22 96 - 22 - 3.0/620=4, 3542/2.1=3...(9) H ILE 90 - QG2 ILE 28 OK 18 100 - 18 - 3.0/3538=3, 4.9/2564=3...(8) H ILE 23 - QG2 ILE 28 OK 16 95 - 17 - 3.0/620=3, 6285=2...(6) H GLU 63 - QG2 ILE 28 OK 15 98 - 15 - 3.0/8174=2, ~8171=2...(6) H ASN 85 - QG2 ILE 23 poor 10 75 - 13 - 3.6/8912=3, 643/3.3=1...(5) H ASN 85 - QG2 ILE 90 lone 5 91 - 5 - H ASN 85 - QG2 ILE 28 lone 2 90 - 2 - Peak 3550 from cnoeabs.peaks (4.68, 0.78, 16.92 ppm; 3.83 A): 1 out of 21 assignments used, quality = 1.00: * HA ILE 90 + QG2 ILE 90 OK 100 100 - 100 - 3.2=100 HA ILE 90 - QG2 ILE 28 OK 36 100 - 36 - 3538=6, 4.2/2564=4...(18) HA LEU 12 - QG2 ILE 90 OK 32 100 - 32 - 3543/2.1=6, 199/3.2=5...(17) HA ILE 90 - QG2 ILE 23 OK 27 88 - 30 - 3538=4, 3535/4.0=3...(12) HA LEU 36 - QG2 ILE 23 OK 19 55 - 34 - 1022=4, 3.0/1038=3...(18) HA LEU 36 - QG2 ILE 90 OK 18 70 - 26 - 3543/2.1=3, 1022=3...(14) HA LEU 12 - QG2 ILE 28 OK 17 100 - 18 - 3.0/6101=3, ~6097=3...(5) HA LEU 12 - QG2 ILE 23 OK 13 87 - 15 - 3.0/10842=2, 3.7/8931=2...(7) HA LEU 36 - QG2 ILE 28 poor 10 68 - 14 - 3.0/1038=2, 3.0/1030=2...(8) HA TRP 16 - QG2 ILE 28 lone 7 78 - 9 - 8833/3.2=1 HA SER 105 - QG2 ILE 90 lone 5 99 - 5 - HA SER 105 - QG2 ILE 28 lone 4 98 - 4 - HA HIS 7 - QG2 ILE 90 lone 3 100 - 3 - HA TRP 16 - QG2 ILE 90 lone 3 79 - 4 - HA TRP 16 - QG2 ILE 23 lone 2 63 - 4 - HA SER 105 - QG2 ILE 23 lone 2 84 - 3 - HA ASN 108 - QG2 ILE 90 lone 2 99 - 2 - HA HIS 7 - QG2 ILE 28 lone 2 100 - 2 - HA ASN 108 - QG2 ILE 28 lone 1 99 - 1 - HA HIS 7 - QG2 ILE 23 lone 1 88 - 1 - HA ASN 108 - QG2 ILE 23 lone 1 86 - 1 - Peak 3551 from cnoeabs.peaks (1.99, 0.78, 16.92 ppm; 3.07 A): 3 out of 48 assignments used, quality = 1.00: * HB ILE 90 + QG2 ILE 90 OK 100 100 - 100 - 2.1=100 HG13 ILE 90 + QG2 ILE 90 OK 66 71 - 92 - 3.2=89, 2.1/3555=9...(11) HB2 GLU 94 + QG2 ILE 90 OK 46 100 - 46 - 3.0/10114=6, ~10115=4...(20) HB ILE 90 - QG2 ILE 28 OK 40 100 - 40 - 3.2/3555=4, 3548/3.2=4...(17) HG13 ILE 90 - QG2 ILE 28 OK 27 70 - 39 - 2.1/2564=5, ~757=4...(18) HB3 GLN 27 - QG2 ILE 28 OK 24 98 - 25 - ~9032=4, 6353/4.0=4...(8) HB2 GLN 27 - QG2 ILE 28 OK 24 97 - 25 - ~9032=4, 6353/4.0=4...(8) HB2 GLU 54 - QG2 ILE 90 OK 20 77 - 26 - 1.8/2562=2, ~3546=2...(7) HB VAL 69 - QG2 ILE 90 OK 17 96 - 17 - 2.1/2191=2, 3.0/2169=2, 2179=1 HB ILE 90 - QG2 ILE 23 OK 15 88 - 17 - 3.0/3538=2, 3542/4.0=1...(5) HB2 GLN 72 - QG2 ILE 90 OK 13 100 - 13 - 9879/3.2=1, 4.0/9859=1, ~9878=1 HB3 LEU 70 - QG2 ILE 28 OK 13 60 - 22 - 4.0/766=2, 2.9/9821=2...(8) HB VAL 69 - QG2 ILE 28 OK 13 95 - 14 - 4.4/766=2, 2.1/2191=1...(5) HB3 LEU 70 - QG2 ILE 90 OK 12 61 - 20 - ~2219=1, 2.9/11285=1...(7) HB2 GLU 94 - QG2 ILE 28 OK 11 99 - 11 - 3.0/10114=2, 3.0/10117=1...(4) HB2 LYS 31 - QG2 ILE 28 lone 9 99 - 9 - 4.6/10336=2, 3.0/9095=2 HB3 GLN 27 - QG2 ILE 90 lone 8 99 - 8 - 4.6/759=1 HB2 LYS 31 - QG2 ILE 90 lone 8 99 - 8 - 3.0/9095=1 HB2 GLN 27 - QG2 ILE 90 lone 8 98 - 8 - 4.6/759=1 HB VAL 69 - QG2 ILE 23 lone 7 81 - 9 - HG13 ILE 90 - QG2 ILE 23 poor 7 57 - 13 - 3.8/3538=1, 2.1/2564=1 HB3 LEU 70 - QG2 ILE 23 poor 7 48 - 14 - ~8935=2 HB3 GLN 89 - QG2 ILE 90 lone 7 71 - 9 - 3516/4.0=6 HB3 PRO 100 - QG2 ILE 90 lone 6 99 - 6 - HB3 PRO 100 - QG2 ILE 28 lone 6 99 - 6 - HG2 PRO 100 - QG2 ILE 90 lone 4 85 - 5 - HG3 PRO 100 - QG2 ILE 90 lone 4 85 - 5 - HB2 GLU 54 - QG2 ILE 28 lone 4 76 - 5 - HG2 PRO 100 - QG2 ILE 28 lone 4 84 - 5 - HG3 PRO 100 - QG2 ILE 28 lone 4 84 - 5 - HB2 GLN 72 - QG2 ILE 28 lone 4 99 - 4 - HB2 GLN 72 - QG2 ILE 23 lone 4 87 - 4 - 4.6/11154=2 HB3 GLN 27 - QG2 ILE 23 lone 3 86 - 4 - HB2 GLN 27 - QG2 ILE 23 lone 3 84 - 4 - HB2 LYS 31 - QG2 ILE 23 lone 3 86 - 3 - HB3 GLN 19 - QG2 ILE 90 lone 2 100 - 2 - HB VAL 6 - QG2 ILE 90 lone 2 100 - 2 - HB2 GLU 94 - QG2 ILE 23 lone 2 86 - 2 - HB3 GLN 89 - QG2 ILE 23 lone 2 57 - 3 - 4.7/7611=1 HB3 GLN 89 - QG2 ILE 28 lone 2 70 - 2 - HB3 GLN 19 - QG2 ILE 28 lone 1 99 - 1 - HB2 GLU 54 - QG2 ILE 23 lone 1 62 - 2 - HB3 PRO 100 - QG2 ILE 23 lone 1 86 - 1 - HB VAL 6 - QG2 ILE 28 lone 1 99 - 1 - HB3 GLN 19 - QG2 ILE 23 lone 1 86 - 1 - HG2 PRO 100 - QG2 ILE 23 lone 1 69 - 1 - HG3 PRO 100 - QG2 ILE 23 lone 1 69 - 1 - HB VAL 6 - QG2 ILE 23 lone 1 86 - 1 - Peak 3552 from cnoeabs.peaks (0.78, 0.78, 16.92 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 90 + QG2 ILE 90 OK 100 100 - 100 QG2 ILE 28 + QG2 ILE 28 OK 100 100 - 100 QG2 ILE 23 + QG2 ILE 23 OK 73 73 - 100 Peak 3553 from cnoeabs.peaks (2.13, 0.78, 16.92 ppm; 4.00 A): 5 out of 24 assignments used, quality = 1.00: * HG12 ILE 90 + QG2 ILE 90 OK 100 100 - 100 - 3.2=100 HG2 GLU 94 + QG2 ILE 90 OK 77 99 - 78 - 10115/3.2=22, 10114=15...(39) HB3 GLU 94 + QG2 ILE 90 OK 71 96 - 74 - 3.0/10114=10, ~10115=9...(41) HG12 ILE 90 + QG2 ILE 28 OK 61 100 - 61 - 2.1/3555=7, ~757=7...(34) HB3 GLU 54 + QG2 ILE 90 OK 48 99 - 49 - 3546/2.1=5, 3562/3.2=4...(25) HG2 GLU 94 - QG2 ILE 28 OK 27 98 - 28 - 10115/3.2=6, 10114=6...(6) HB2 GLU 63 - QG2 ILE 90 OK 24 61 - 40 - 3.0/8174=3, 4.0/3549=2...(21) HG3 GLU 63 - QG2 ILE 90 OK 22 63 - 34 - 4.1/8174=2, 1.8/8395=2...(14) HB3 GLU 94 - QG2 ILE 28 OK 21 95 - 22 - 3.0/10114=4, ~10115=3...(8) HG2 GLU 63 - QG2 ILE 90 OK 21 61 - 34 - 4.1/8174=2, 1.8/8395=2...(14) HG12 ILE 90 - QG2 ILE 23 OK 20 88 - 22 - 3.8/3538=2, 4.7/7611=2...(7) HB2 GLU 63 - QG2 ILE 28 OK 13 60 - 22 - 3.0/8174=2, ~8171=2...(10) HG3 GLU 63 - QG2 ILE 28 OK 11 62 - 18 - 9665/4.0=2, 4.1/8174=2 HG2 GLU 63 - QG2 ILE 28 OK 11 60 - 18 - 9665/4.0=2, 4.1/8174=2 HB3 GLU 54 - QG2 ILE 28 OK 10 99 - 10 - ~8339=1 HB2 GLU 63 - QG2 ILE 23 poor 7 48 - 15 - ~1964=2, 4.0/619=2...(6) HG3 GLU 63 - QG2 ILE 23 poor 7 50 - 14 - ~8396=2, 8396/3.2=1...(5) HG2 GLU 63 - QG2 ILE 23 poor 7 48 - 14 - ~8396=2, 8396/3.2=1...(5) HG2 GLU 94 - QG2 ILE 23 lone 4 84 - 4 - HB3 GLU 54 - QG2 ILE 23 lone 4 86 - 4 - HB3 GLU 94 - QG2 ILE 23 lone 3 81 - 4 - HG2 GLU 110 - QG2 ILE 90 lone 2 77 - 2 - HG2 GLU 110 - QG2 ILE 28 lone 2 76 - 2 - HG2 GLU 110 - QG2 ILE 23 lone 1 62 - 1 - Peak 3554 from cnoeabs.peaks (1.95, 0.78, 16.92 ppm; 3.18 A): 2 out of 51 assignments used, quality = 1.00: * HG13 ILE 90 + QG2 ILE 90 OK 99 100 - 99 - 3.2=99 HB ILE 90 + QG2 ILE 90 OK 71 71 - 100 - 2.1=100 HG13 ILE 90 - QG2 ILE 28 OK 43 100 - 44 - 2.1/2564=6, ~757=4...(21) HB2 GLU 94 - QG2 ILE 90 OK 41 84 - 49 - 3.0/10114=6, ~10115=5...(24) HB ILE 90 - QG2 ILE 28 OK 30 70 - 42 - 3.2/2564=4, 3548/3.2=3...(22) HB2 GLU 54 - QG2 ILE 90 OK 29 100 - 30 - 10462/3.2=2, 1.8/2562=2...(10) HB3 LEU 70 - QG2 ILE 28 OK 25 99 - 26 - 4.0/766=2, 2214/4.1=2...(11) HB3 GLU 63 - QG2 ILE 90 OK 24 99 - 24 - 3.0/8174=2, 10462/3.2=2...(7) HB2 GLN 27 - QG2 ILE 28 OK 23 90 - 26 - ~9032=5, 6352/4.0=4...(8) HB3 GLN 27 - QG2 ILE 28 OK 22 86 - 26 - ~9032=5, 6352/4.0=4...(8) HB3 LEU 70 - QG2 ILE 90 OK 22 100 - 22 - ~2219=1, 2.9/11285=1...(9) HB VAL 69 - QG2 ILE 90 OK 17 94 - 18 - 3.0/2169=2, 2.1/2191=2...(4) HB3 GLU 63 - QG2 ILE 28 OK 15 98 - 15 - 3.0/8174=1, ~8171=1 HB3 LEU 70 - QG2 ILE 23 OK 14 87 - 16 - ~8935=3, ~10485=1, 2221/4.4=1 HB VAL 69 - QG2 ILE 28 OK 14 93 - 15 - 4.4/766=2, 2.1/2191=2...(5) HB3 GLN 89 - QG2 ILE 90 OK 13 100 - 13 - 3516/4.0=9 HG13 ILE 90 - QG2 ILE 23 OK 13 88 - 14 - 3.8/3538=1, 2.1/3555=1 HB2 GLU 94 - QG2 ILE 28 OK 10 83 - 13 - 3.0/10114=2, 3.0/10117=2...(4) HB ILE 90 - QG2 ILE 23 OK 10 57 - 18 - 3.0/3538=2, ~620=1...(4) HB2 GLN 72 - QG2 ILE 90 poor 8 61 - 14 - 4.0/9859=1, ~9878=1 HB3 GLU 63 - QG2 ILE 23 lone 8 84 - 10 - ~1964=1, 4.0/619=1, 3.0/8174=1 HB2 LYS 31 - QG2 ILE 28 lone 8 84 - 10 - 4.6/10336=2, 3.0/9095=2 HB VAL 69 - QG2 ILE 23 lone 8 78 - 10 - HB2 GLN 27 - QG2 ILE 90 lone 7 91 - 8 - 4.6/759=1 HB3 GLN 27 - QG2 ILE 90 lone 7 87 - 8 - 4.6/759=1 HB3 GLU 101 - QG2 ILE 90 lone 7 100 - 7 - HB2 LYS 31 - QG2 ILE 90 lone 7 85 - 8 - 3.0/9095=1 HB2 GLU 54 - QG2 ILE 28 lone 6 100 - 6 - HG3 PRO 100 - QG2 ILE 90 lone 6 99 - 6 - HG2 PRO 100 - QG2 ILE 90 lone 6 99 - 6 - HG3 PRO 100 - QG2 ILE 28 lone 5 99 - 5 - HG2 PRO 100 - QG2 ILE 28 lone 5 99 - 5 - HB2 GLN 27 - QG2 ILE 23 lone 3 75 - 4 - HB3 GLN 27 - QG2 ILE 23 lone 3 71 - 4 - HB3 GLN 89 - QG2 ILE 23 lone 3 88 - 3 - 4.7/7611=1 HB3 GLN 89 - QG2 ILE 28 lone 3 100 - 3 - HB2 GLN 72 - QG2 ILE 28 lone 2 60 - 4 - HB3 GLU 101 - QG2 ILE 28 lone 2 99 - 2 - HB2 GLU 54 - QG2 ILE 23 lone 2 88 - 3 - HB2 LYS 31 - QG2 ILE 23 lone 2 69 - 3 - HB2 GLN 72 - QG2 ILE 23 lone 2 48 - 5 - 4.6/11154=2 HB3 GLN 19 - QG2 ILE 90 lone 2 84 - 2 - HG3 PRO 43 - QG2 ILE 28 lone 2 79 - 2 - HB2 GLU 94 - QG2 ILE 23 lone 1 68 - 2 - HG3 PRO 43 - QG2 ILE 23 lone 1 65 - 2 - HB3 GLN 19 - QG2 ILE 28 lone 1 83 - 2 - HG3 PRO 43 - QG2 ILE 90 lone 1 81 - 2 - HB3 GLU 101 - QG2 ILE 23 lone 1 86 - 1 - HG2 PRO 100 - QG2 ILE 23 lone 1 86 - 1 - HG3 PRO 100 - QG2 ILE 23 lone 1 86 - 1 - HB3 GLN 19 - QG2 ILE 23 lone 1 68 - 1 - Peak 3555 from cnoeabs.peaks (0.66, 0.78, 16.92 ppm; 2.40 A): 5 out of 12 assignments used, quality = 0.91: QD1 ILE 28 + QG2 ILE 28 OK 58 88 - 66 - 3.2=41, 757/2.1=7...(12) * QD1 ILE 90 + QG2 ILE 90 OK 50 100 - 50 - 3.2=42, 2.1/3554=3, 3570/4.0=2 QD1 ILE 90 + QG2 ILE 28 OK 30 100 - 30 - 3573=4, 757/2.1=3...(10) QD1 ILE 28 + QG2 ILE 90 OK 22 90 - 25 - 786=3, 2.1/770=2...(9) QG2 VAL 21 + QG2 ILE 28 OK 18 64 - 28 - 11149=4, 2.1/8141=4...(14) QD2 LEU 12 - QG2 ILE 90 poor 9 71 - 12 - 3548/2.1=1, 2.1/8931=1 QD2 LEU 12 - QG2 ILE 23 poor 8 57 - 14 - 8777/2.1=2, ~8155=1...(5) QD1 ILE 90 - QG2 ILE 23 lone 6 88 - 7 - 2573=1 QD1 ILE 28 - QG2 ILE 23 lone 6 73 - 9 - 786=1 QG2 VAL 21 - QG2 ILE 90 lone 5 65 - 8 - 2.1/8141=1, 11149=1 QD2 LEU 12 - QG2 ILE 28 lone 3 70 - 5 - QG2 VAL 21 - QG2 ILE 23 lone 2 51 - 4 - Peak 3556 from cnoeabs.peaks (8.79, 2.13, 29.27 ppm; 4.25 A): 3 out of 16 assignments used, quality = 0.96: * H ILE 90 + HG12 ILE 90 OK 84 100 - 84 - 4.7=76, 3570/2.1=13...(6) H GLU 63 + HB2 GLU 63 OK 58 58 - 100 - 4.0=100 H GLU 63 + HG12 ILE 90 OK 41 99 - 41 - 6823/1.8=8, 3570/2.1=6...(14) H ILE 90 - HB3 GLU 94 OK 30 95 - 32 - 4.0/3546=5, 7612/3.0=4...(12) H ILE 23 - HG12 ILE 90 OK 21 96 - 21 - 3542/3.0=4, 3535/3.8=3...(9) H ILE 90 - HB3 GLU 54 OK 20 99 - 21 - 4.0/3546=3, 4.9/2568=3...(11) H ILE 90 - HB2 GLU 63 OK 17 60 - 28 - 1955/3.0=6, 1972/1.8=4...(12) H ILE 23 - HB2 GLU 63 poor 8 53 - 15 - 1955/3.0=4, 6829/4.4=4...(5) H GLU 63 - HB3 GLU 54 lone 8 98 - 8 - 6823/1.8=2 H GLU 63 - HB3 GLU 94 lone 6 93 - 6 - H ASN 85 - HG12 ILE 90 lone 6 91 - 6 - 3570/2.1=1 H ASN 85 - HB3 GLU 94 lone 5 82 - 7 - 7462/3.9=2, 4.6/6686=1 H ASN 85 - HB3 GLU 54 lone 4 88 - 5 - 4.6/6686=1, 7462/4.0=1 H ILE 23 - HB3 GLU 54 lone 3 93 - 4 - H ILE 23 - HB3 GLU 94 lone 2 88 - 3 - H ASN 85 - HB2 GLU 63 lone 2 49 - 4 - 1955/3.0=1 Peak 3558 from cnoeabs.peaks (1.99, 2.13, 29.27 ppm; 2.59 A): 4 out of 64 assignments used, quality = 1.00: HB2 GLU 94 + HB3 GLU 94 OK 93 93 - 100 - 1.8=100 HB2 GLU 54 + HB3 GLU 54 OK 74 74 - 100 - 1.8=100 HG13 ILE 90 + HG12 ILE 90 OK 71 71 - 100 - 1.8=100 * HB ILE 90 + HG12 ILE 90 OK 71 100 - 71 - 3.0=64, ~3555=3, ~2564=3...(11) HB2 GLU 94 - HG12 ILE 90 OK 40 100 - 41 - ~10115=4, 9879/2.1=3...(17) HB ILE 90 - HB3 GLU 94 OK 37 95 - 40 - 2611/3.0=3, ~10115=3...(14) HG13 ILE 90 - HB3 GLU 94 OK 28 63 - 44 - ~10115=4, ~10118=3...(23) HB2 GLU 94 - HB3 GLU 54 OK 27 98 - 27 - 3.0/2592=2, 3.9/7183=2...(10) HB ILE 90 - HB3 GLU 54 OK 22 99 - 22 - 3546=2, 3.2/2568=1, 2.1/2562=1 HB2 GLU 54 - HB3 GLU 94 OK 22 68 - 32 - 3.0/1649=3, 3.0/1617=3...(12) HB2 GLU 54 - HG12 ILE 90 OK 21 77 - 28 - 3.0/1649=3, 3.0/1617=3...(10) HG13 ILE 90 - HB3 GLU 54 OK 18 69 - 27 - 2.1/3562=2, 3.0/3546=1...(10) HB VAL 69 - HB3 GLU 94 OK 15 88 - 18 - 2177/3.0=2, 3.0/2603=1...(4) HB2 GLN 72 - HB3 GLU 94 OK 15 94 - 16 - 2590/3.0=1 HB2 GLN 72 - HB3 GLU 54 OK 11 99 - 11 - HB2 GLN 72 - HG12 ILE 90 lone 10 100 - 10 - 9879/2.1=1 HB ILE 90 - HB2 GLU 63 poor 9 60 - 15 - 3542/4.0=2 HB3 PRO 100 - HB3 GLU 54 lone 8 98 - 9 - HB VAL 69 - HG12 ILE 90 lone 8 96 - 8 - HG3 PRO 100 - HB3 GLU 54 lone 6 83 - 8 - HG2 PRO 100 - HB3 GLU 54 lone 6 83 - 8 - HB3 LEU 70 - HG12 ILE 90 poor 6 61 - 10 - ~2208=1 HG13 ILE 90 - HB2 GLU 63 poor 6 36 - 17 - 1974=1 HB3 GLN 27 - HB2 GLU 63 lone 5 58 - 9 - HB2 GLN 27 - HB2 GLU 63 lone 5 56 - 9 - HB3 GLN 89 - HG12 ILE 90 lone 5 71 - 7 - 3516/4.7=3 HB3 PRO 100 - HG12 ILE 90 lone 4 99 - 4 - HB VAL 69 - HB3 GLU 54 lone 4 94 - 4 - HB2 LYS 31 - HG12 ILE 90 lone 3 99 - 3 - HB3 GLN 27 - HG12 ILE 90 lone 3 99 - 3 - HB3 GLN 19 - HB3 GLU 94 lone 3 93 - 3 - HB2 GLN 27 - HG12 ILE 90 lone 3 98 - 3 - HG2 PRO 100 - HG12 ILE 90 lone 3 85 - 3 - HG3 PRO 100 - HG12 ILE 90 lone 3 85 - 3 - HB3 GLN 19 - HB3 GLU 54 lone 3 98 - 3 - HB3 GLN 27 - HB3 GLU 94 lone 3 93 - 3 - HB3 PRO 100 - HB3 GLU 94 lone 3 93 - 3 - HB2 GLN 27 - HB3 GLU 94 lone 3 91 - 3 - HB3 GLN 89 - HB3 GLU 94 lone 3 63 - 4 - HB VAL 6 - HB3 GLU 54 lone 2 98 - 2 - HB3 GLN 89 - HB3 GLU 54 lone 2 69 - 3 - HB3 LEU 70 - HB3 GLU 54 lone 2 59 - 4 - HB3 GLN 27 - HB3 GLU 54 lone 2 98 - 2 - HB2 GLN 27 - HB3 GLU 54 lone 2 96 - 2 - HG2 PRO 100 - HB3 GLU 94 lone 2 76 - 2 - HG3 PRO 100 - HB3 GLU 94 lone 2 76 - 2 - HB3 GLN 19 - HG12 ILE 90 lone 2 100 - 2 - HB3 PRO 100 - HB2 GLU 63 lone 2 58 - 3 - HB2 LYS 31 - HB3 GLU 54 lone 1 98 - 1 - HB2 GLU 54 - HB2 GLU 63 lone 1 39 - 3 - HB2 LYS 31 - HB3 GLU 94 lone 1 93 - 1 - HB VAL 6 - HB3 GLU 94 lone 1 93 - 1 - HB3 LEU 70 - HB2 GLU 63 lone 1 30 - 4 - HG2 PRO 100 - HB2 GLU 63 lone 1 45 - 2 - HG3 PRO 100 - HB2 GLU 63 lone 1 45 - 2 - HB VAL 6 - HG12 ILE 90 lone 1 100 - 1 - HB VAL 69 - HB2 GLU 63 lone 1 54 - 2 - HB2 GLU 94 - HB2 GLU 63 lone 1 58 - 2 - HB2 LYS 31 - HB2 GLU 63 lone 1 58 - 2 - HB3 LEU 70 - HB3 GLU 94 lone 1 54 - 2 - HB3 GLN 89 - HB2 GLU 63 lone 1 36 - 3 - HB2 GLN 72 - HB2 GLU 63 lone 1 59 - 1 - HB3 GLN 19 - HB2 GLU 63 lone 0 58 - 0 - HB VAL 6 - HB2 GLU 63 lone 0 58 - 0 - Peak 3559 from cnoeabs.peaks (0.78, 2.13, 29.27 ppm; 4.48 A): 6 out of 48 assignments used, quality = 1.00: * QG2 ILE 90 + HG12 ILE 90 OK 100 100 - 100 - 3.2=100 QG2 ILE 90 + HB3 GLU 94 OK 78 95 - 83 - ~10115=12, 10114/3.0=12...(51) QG2 ILE 28 + HG12 ILE 90 OK 69 100 - 70 - ~757=8, 3555/2.1=7...(37) QD1 ILE 11 + HG12 ILE 90 OK 61 96 - 64 - ~8763=11, ~8764=10...(25) QG2 ILE 90 + HB3 GLU 54 OK 57 99 - 58 - 2.1/3546=5, 3.2/3562=5...(33) QG2 VAL 69 + HB3 GLU 94 OK 46 95 - 49 - 2183/3.0=6, 10114/3.0=6...(20) QD1 ILE 67 - HB2 GLU 63 OK 37 50 - 74 - 8433/3.0=14, 8433/3.0=14...(21) QD2 LEU 36 - HG12 ILE 90 OK 35 99 - 36 - 9169/1.8=4, 9169/3.0=4...(16) QD1 ILE 11 - HB3 GLU 54 OK 35 94 - 38 - 8052/3.0=4, 2.1/9473=3...(18) QG2 VAL 69 - HG12 ILE 90 OK 30 100 - 30 - ~9811=3, 2184/1.8=2...(13) QG2 ILE 90 - HB2 GLU 63 OK 28 60 - 47 - 8174/3.0=4, 3549/4.0=3...(26) QG2 ILE 28 - HB3 GLU 94 OK 26 95 - 27 - 10114/3.0=4, ~10115=4...(9) QG2 ILE 23 - HG12 ILE 90 OK 25 90 - 27 - 3538/3.8=3, 7611/4.7=2...(12) QD1 ILE 23 - HG12 ILE 90 OK 22 82 - 27 - 643/4.7=3, 3538/3.8=2...(6) HB3 LEU 55 - HB3 GLU 54 OK 17 96 - 17 - 4.0/6699=11, ~11013=1...(4) QD1 ILE 67 - HG12 ILE 90 OK 16 92 - 17 - 8432/1.8=2, ~9756=1 QG2 ILE 28 - HB2 GLU 63 OK 16 60 - 27 - ~8171=3, 8174/3.0=2...(13) HG2 LYS 52 - HG12 ILE 90 OK 15 98 - 15 - QD2 LEU 36 - HB2 GLU 63 OK 15 58 - 26 - 9162/3.0=3, ~9163=3...(14) HB3 LEU 55 - HG12 ILE 90 OK 14 98 - 15 - 4.0/6699=3 QD2 LEU 36 - HB3 GLU 54 OK 13 98 - 14 - 8247/9189=2, 6704/4.6=2 QG2 VAL 69 - HB3 GLU 54 OK 13 99 - 13 - 6704/4.6=1, 8455/1449=1 QG2 ILE 28 - HB3 GLU 54 OK 13 99 - 13 - ~8339=2 QD1 ILE 67 - HB3 GLU 94 OK 12 83 - 14 - 10114/3.0=2, 10117/3.0=1 HG2 LYS 52 - HB3 GLU 54 OK 10 96 - 11 - 4.8/9486=2, 6704/4.6=2...(4) HB3 LEU 55 - HB2 GLU 63 OK 10 56 - 19 - 1672/3.0=2, ~1964=2...(6) QD1 ILE 67 - HB3 GLU 54 lone 9 89 - 10 - 6704/4.6=1, 8432/1.8=1 QG2 ILE 23 - HB2 GLU 63 poor 8 48 - 17 - ~1964=3, 619/4.0=3...(7) QD1 ILE 23 - HB2 GLU 63 poor 8 42 - 19 - ~1964=5, 643/4.0=4...(5) QD2 LEU 109 - HB3 GLU 54 lone 8 80 - 10 - 10739/4.0=3, 2.1/10683=1 QD2 LEU 36 - HB3 GLU 94 lone 8 93 - 8 - 10114/3.0=1 QD1 ILE 11 - HB3 GLU 94 lone 7 88 - 8 - HB3 LEU 55 - HB3 GLU 94 lone 7 91 - 7 - 4.0/6699=3 QG1 VAL 29 - HG12 ILE 90 lone 6 79 - 8 - QD2 LEU 109 - HG12 ILE 90 lone 6 82 - 7 - QD1 ILE 23 - HB3 GLU 54 lone 5 80 - 7 - 6704/4.6=1 HG2 LYS 52 - HB3 GLU 94 lone 5 91 - 6 - QG1 VAL 29 - HB2 GLU 63 poor 5 40 - 11 - 8198/3.0=2, 8198/3.0=2...(7) QG2 ILE 23 - HB3 GLU 54 lone 4 87 - 5 - QG2 VAL 69 - HB2 GLU 63 lone 4 60 - 7 - ~8394=1 HG2 LYS 52 - HB2 GLU 63 lone 4 56 - 7 - QG2 ILE 23 - HB3 GLU 94 lone 4 81 - 4 - QD1 ILE 23 - HB3 GLU 94 lone 3 73 - 4 - QG1 VAL 29 - HB3 GLU 94 lone 3 70 - 4 - QG1 VAL 29 - HB3 GLU 54 lone 3 76 - 4 - QD2 LEU 109 - HB3 GLU 94 lone 3 73 - 4 - QD1 ILE 11 - HB2 GLU 63 lone 2 54 - 4 - QD2 LEU 109 - HB2 GLU 63 lone 1 42 - 2 - Peak 3560 from cnoeabs.peaks (2.13, 2.13, 29.27 ppm; diagonal): 3 out of 4 assignments used, quality = 1.00: * HG12 ILE 90 + HG12 ILE 90 OK 100 100 - 100 HB3 GLU 54 + HB3 GLU 54 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 88 88 - 100 HB2 GLU 63 - HB2 GLU 63 OK 30 30 - 100 Peak 3561 from cnoeabs.peaks (1.95, 2.13, 29.27 ppm; 2.48 A): 5 out of 68 assignments used, quality = 1.00: * HG13 ILE 90 + HG12 ILE 90 OK 100 100 - 100 - 1.8=100 HB2 GLU 54 + HB3 GLU 54 OK 99 99 - 100 - 1.8=100 HB2 GLU 94 + HB3 GLU 94 OK 75 75 - 100 - 1.8=100 HB3 GLU 63 + HB2 GLU 63 OK 56 56 - 100 - 1.8=100 HB ILE 90 + HG12 ILE 90 OK 45 71 - 64 - 3.0=56, ~3555=2, ~2564=2...(10) HG13 ILE 90 - HB3 GLU 94 OK 38 95 - 40 - ~10115=4, ~10118=3...(16) HB2 GLU 94 - HG12 ILE 90 OK 30 84 - 36 - ~10115=4, 3.0/2620=3...(15) HB2 GLU 54 - HB3 GLU 94 OK 27 94 - 29 - 3.0/1649=3, 3.0/1617=3...(9) HG13 ILE 90 - HB3 GLU 54 OK 26 99 - 26 - 1648/3.0=2, 1616/3.0=2...(9) HB2 GLU 54 - HG12 ILE 90 OK 25 100 - 25 - 3.0/1649=3, 3.0/1617=2...(8) HB ILE 90 - HB3 GLU 94 OK 22 63 - 34 - ~10115=2, 2611/3.0=2...(12) HB2 GLU 94 - HB3 GLU 54 OK 21 81 - 27 - 3.0/2592=2, 1648/3.0=2...(11) HB3 GLU 63 - HG12 ILE 90 OK 14 99 - 15 - 1974=1 HB ILE 90 - HB3 GLU 54 OK 14 69 - 21 - 3.2/2568=1, 1648/3.0=1...(4) HB3 GLU 101 - HB3 GLU 54 OK 14 98 - 14 - 1.8/1636=1, ~2846=1 HB VAL 69 - HB3 GLU 94 OK 13 86 - 15 - 2177/3.0=2, 3.0/2603=1, ~10114=1 HG13 ILE 90 - HB2 GLU 63 OK 11 60 - 19 - 1974=2, 1958/3.0=2, 6823/4.0=1 HB3 LEU 70 - HG12 ILE 90 lone 9 100 - 9 - HG3 PRO 100 - HB3 GLU 54 lone 7 98 - 8 - HG2 PRO 100 - HB3 GLU 54 lone 7 98 - 8 - HB3 GLN 89 - HG12 ILE 90 lone 7 100 - 7 - 3516/4.7=4 HB2 GLN 72 - HB3 GLU 94 poor 7 54 - 14 - HB VAL 69 - HG12 ILE 90 lone 7 94 - 7 - HB2 GLN 72 - HB3 GLU 54 poor 6 59 - 10 - HB3 GLU 101 - HG12 ILE 90 lone 5 100 - 5 - HB2 GLN 72 - HG12 ILE 90 lone 5 61 - 8 - HB3 GLU 63 - HB3 GLU 54 lone 4 97 - 4 - HB ILE 90 - HB2 GLU 63 poor 4 36 - 12 - HB2 GLN 27 - HB2 GLU 63 lone 4 49 - 9 - HB3 LEU 70 - HB3 GLU 54 lone 4 99 - 4 - HB3 GLN 27 - HB2 GLU 63 lone 4 46 - 9 - HB3 GLU 101 - HB3 GLU 94 lone 4 93 - 4 - HB VAL 69 - HB3 GLU 54 lone 3 92 - 4 - HB3 GLN 89 - HB3 GLU 94 lone 3 95 - 3 - HG3 PRO 100 - HG12 ILE 90 lone 3 99 - 3 - HG2 PRO 100 - HG12 ILE 90 lone 3 99 - 3 - HB3 GLN 89 - HB3 GLU 54 lone 3 99 - 3 - HB3 LEU 70 - HB2 GLU 63 lone 3 59 - 5 - HB3 GLU 101 - HB2 GLU 63 lone 3 58 - 5 - HB2 GLN 27 - HG12 ILE 90 lone 3 91 - 3 - HB2 GLU 54 - HB2 GLU 63 lone 3 59 - 4 - HB2 LYS 31 - HG12 ILE 90 lone 3 85 - 3 - HB3 GLN 27 - HG12 ILE 90 lone 2 87 - 3 - HB3 GLN 19 - HB3 GLU 54 lone 2 81 - 3 - HB3 GLN 19 - HB3 GLU 94 lone 2 75 - 3 - HB3 GLU 63 - HB3 GLU 94 lone 2 91 - 2 - HB2 GLN 27 - HB3 GLU 94 lone 2 82 - 2 - HB3 GLN 89 - HB2 GLU 63 lone 2 60 - 3 - 3516/4.0=1 HB3 GLN 27 - HB3 GLU 94 lone 2 78 - 2 - HG3 PRO 100 - HB3 GLU 94 lone 2 93 - 2 - HG2 PRO 100 - HB3 GLU 94 lone 2 93 - 2 - HB2 GLN 27 - HB3 GLU 54 lone 2 88 - 2 - HB3 GLN 27 - HB3 GLU 54 lone 2 84 - 2 - HG2 PRO 100 - HB2 GLU 63 lone 2 58 - 3 - HG3 PRO 100 - HB2 GLU 63 lone 2 58 - 3 - HB3 LEU 70 - HB3 GLU 94 lone 2 94 - 2 - HB2 LYS 31 - HB3 GLU 54 lone 1 83 - 1 - HB3 GLN 19 - HG12 ILE 90 lone 1 84 - 1 - HB VAL 69 - HB2 GLU 63 lone 1 51 - 2 - HG3 PRO 43 - HB3 GLU 94 lone 1 72 - 1 - HG3 PRO 43 - HB3 GLU 54 lone 1 78 - 1 - HB2 LYS 31 - HB3 GLU 94 lone 1 76 - 1 - HB2 GLU 94 - HB2 GLU 63 lone 1 44 - 2 - HB2 LYS 31 - HB2 GLU 63 lone 1 45 - 2 - HG3 PRO 43 - HG12 ILE 90 lone 1 81 - 1 - HG3 PRO 43 - HB2 GLU 63 lone 1 41 - 1 - HB2 GLN 72 - HB2 GLU 63 lone 0 30 - 1 - HB3 GLN 19 - HB2 GLU 63 lone 0 44 - 0 - Peak 3562 from cnoeabs.peaks (0.66, 2.13, 29.27 ppm; 3.94 A): 4 out of 16 assignments used, quality = 1.00: * QD1 ILE 90 + HG12 ILE 90 OK 100 100 - 100 - 2.1=100 QD1 ILE 90 + HB3 GLU 94 OK 77 95 - 82 - 10115/3.0=22...(49) QD1 ILE 28 + HG12 ILE 90 OK 55 90 - 62 - 3548/3.0=6, ~773=6...(29) QD1 ILE 90 + HB3 GLU 54 OK 55 99 - 56 - 2574=6, 10462/1.8=4...(28) QD1 ILE 90 - HB2 GLU 63 OK 25 60 - 42 - 3570/4.0=4, 10462/1.8=3...(23) QD1 ILE 28 - HB3 GLU 94 OK 23 81 - 28 - 10115/3.0=7, 10118/3.0=5...(10) QD2 LEU 12 - HG12 ILE 90 OK 23 71 - 32 - 3548/3.0=4, 2.1/10683=3...(15) QG2 VAL 21 - HG12 ILE 90 OK 17 65 - 26 - ~10933=4, ~581=2...(11) QD1 ILE 28 - HB3 GLU 54 OK 10 87 - 12 - ~8339=2, 9052/3.0=1 QG2 VAL 21 - HB3 GLU 94 poor 10 57 - 17 - 10121/4.2=6, 10108/3.9=4...(4) QD1 ILE 28 - HB2 GLU 63 poor 9 48 - 20 - ~9662=2, ~9050=2...(7) QD2 LEU 12 - HB3 GLU 54 poor 8 69 - 11 - ~8344=1, 2.1/10683=1, 8075/1.8=1 QG2 VAL 21 - HB3 GLU 54 lone 4 63 - 6 - 10864/4.6=1 QD2 LEU 12 - HB3 GLU 94 lone 4 63 - 6 - QD2 LEU 12 - HB2 GLU 63 lone 2 36 - 4 - 240/4.4=1 QG2 VAL 21 - HB2 GLU 63 lone 1 32 - 2 - Peak 3563 from cnoeabs.peaks (8.79, 1.95, 29.27 ppm; 3.57 A): 3 out of 24 assignments used, quality = 0.96: H GLU 63 + HB3 GLU 63 OK 83 95 - 87 - 4.0=68, 6822/1.8=21...(11) * H ILE 90 + HG13 ILE 90 OK 59 100 - 59 - 4.7=45, 3570/2.1=9...(5) H GLU 63 + HG13 ILE 90 OK 39 99 - 39 - 6823=8, 6822/1.8=5...(15) H ILE 90 - HB3 GLU 63 OK 22 97 - 23 - 1955/3.0=4, 1965/1.8=4...(8) H ILE 23 - HG13 ILE 90 OK 15 96 - 15 - 3542/3.0=2, 3535/3.8=2...(6) H ILE 90 - HB2 GLU 94 OK 12 82 - 15 - 7612/3.0=3, 3556/1.8=3...(7) H ILE 90 - HB2 GLU 54 OK 12 100 - 12 - 3556/1.8=2, 4.9/10462=2...(6) H ILE 23 - HB3 GLU 63 OK 11 91 - 12 - 1955/3.0=3, 6829/4.4=2...(5) H GLU 63 - HB3 GLU 101 lone 9 97 - 9 - 6826/4.0=2, 6823=2...(4) H GLU 63 - HB2 GLU 54 lone 9 99 - 9 - 6823=2, 3.0/1958=1 H ASN 85 - HG13 ILE 90 lone 4 91 - 4 - H GLU 63 - HB2 GLU 94 lone 4 79 - 5 - H ILE 90 - HB3 GLU 101 lone 3 99 - 3 - H ASN 85 - HB3 GLU 63 lone 3 85 - 3 - H ASN 85 - HB2 GLU 54 lone 3 90 - 3 - H ASN 85 - HB2 GLU 94 lone 3 69 - 4 - 7462/3.9=1 H GLU 63 - HB2 GLN 72 lone 3 59 - 4 - 6819/3.0=2 H ILE 23 - HB2 GLU 54 lone 2 95 - 2 - H ILE 90 - HB2 GLN 72 lone 2 61 - 3 - H ILE 23 - HB3 GLU 101 lone 1 93 - 1 - H ILE 23 - HB2 GLU 94 lone 1 74 - 1 - H ASN 85 - HB3 GLU 101 lone 1 88 - 1 - H ASN 85 - HB2 GLN 72 lone 1 50 - 1 - H ILE 23 - HB2 GLN 72 lone 1 55 - 1 - Peak 3565 from cnoeabs.peaks (1.99, 1.95, 29.27 ppm; diagonal): 4 out of 4 assignments used, quality = 0.99: HB2 GLU 94 + HB2 GLU 94 OK 80 80 - 100 HB2 GLU 54 + HB2 GLU 54 OK 76 76 - 100 HG13 ILE 90 + HG13 ILE 90 OK 71 71 - 100 HB2 GLN 72 + HB2 GLN 72 OK 61 61 - 100 Reference assignment not found: HB ILE 90 - HG13 ILE 90 Peak 3566 from cnoeabs.peaks (0.78, 1.95, 29.27 ppm; 4.20 A): 6 out of 72 assignments used, quality = 1.00: * QG2 ILE 90 + HG13 ILE 90 OK 100 100 - 100 - 3.2=100 QD1 ILE 67 + HB3 GLU 63 OK 66 87 - 77 - 8433/3.0=13, 8433/3.0=13...(22) QG2 ILE 28 + HG13 ILE 90 OK 66 100 - 66 - ~757=7, 3555/2.1=7...(37) QG2 ILE 90 + HB2 GLU 94 OK 59 82 - 73 - 10114/3.0=11, ~10115=10...(43) QD1 ILE 11 + HG13 ILE 90 OK 56 96 - 58 - ~8763=10, ~8764=9...(22) QG2 ILE 90 + HB2 GLU 54 OK 50 100 - 50 - ~3546=3, 2562/1.8=3...(24) QG2 ILE 90 - HB3 GLU 63 OK 39 97 - 41 - 8174/3.0=3, 3.2/10462=3...(22) QD2 LEU 36 - HG13 ILE 90 OK 39 99 - 39 - 9169=4, 2.1/8253=4...(20) QG2 VAL 69 - HB2 GLN 72 OK 38 61 - 63 - 8460/4.5=8, 9807/3.0=8...(21) QG2 VAL 69 - HB2 GLU 94 OK 37 82 - 46 - 2183/3.0=6, 10114/3.0=5...(18) QG2 VAL 69 - HG13 ILE 90 OK 34 100 - 34 - ~9811=2, 2184=2...(14) QD1 ILE 11 - HB2 GLU 54 OK 31 96 - 32 - 8052/3.0=4, ~8344=3...(17) QD1 ILE 11 - HB3 GLU 101 OK 29 94 - 31 - 8052/1.8=3, 11206/3.0=3...(15) QD2 LEU 36 - HB3 GLU 63 OK 26 95 - 28 - 9162/3.0=3, 9169=3...(13) QG2 ILE 28 - HB3 GLU 63 OK 25 97 - 26 - ~8171=2, 8174/3.0=2...(14) QG2 ILE 23 - HG13 ILE 90 OK 23 90 - 25 - 3538/3.8=3, 7611/4.7=2...(12) QD1 ILE 23 - HG13 ILE 90 OK 21 82 - 25 - 643/4.7=2, 3538/3.8=2...(5) HB3 LEU 55 - HB3 GLU 63 OK 20 94 - 21 - 1672/3.0=2, ~1964=2...(8) QD1 ILE 67 - HG13 ILE 90 OK 20 92 - 21 - 8432=2, 2.1/9756=1 QG2 ILE 28 - HB2 GLU 94 OK 18 82 - 22 - 10114/3.0=4, ~10115=3...(10) HG2 LYS 52 - HG13 ILE 90 OK 16 98 - 16 - QG2 ILE 90 - HB2 GLN 72 OK 15 61 - 25 - 9859/4.0=3, ~9878=2...(10) QD1 ILE 11 - HB2 GLN 72 OK 15 55 - 28 - 11206/1.8=3, 9859/4.0=3...(14) HB3 LEU 55 - HG13 ILE 90 OK 15 98 - 15 - 4.0/6698=2 QG2 ILE 23 - HB3 GLU 63 OK 15 84 - 17 - ~1964=3, 619/4.0=3...(6) QD1 ILE 23 - HB3 GLU 63 OK 14 77 - 18 - ~1964=4, 643/4.0=3...(5) HB3 LEU 55 - HB2 GLU 54 OK 14 97 - 14 - 4.0/6698=6, 3.0/1973=1 QG2 VAL 69 - HB2 GLU 54 OK 13 100 - 13 - 6704/4.6=1 QG2 ILE 90 - HB3 GLU 101 OK 13 99 - 13 - 3.2/10462=1 QD2 LEU 36 - HB2 GLU 54 OK 13 99 - 13 - 6704/4.6=2, 8247/9192=1, 9169=1 QG2 ILE 28 - HB2 GLU 54 OK 12 100 - 12 - ~8339=1 QG2 VAL 69 - HB3 GLU 63 OK 11 97 - 11 - ~8394=1 QD1 ILE 67 - HB2 GLU 54 OK 10 91 - 11 - 8432=1, 6704/4.6=1 QG1 VAL 29 - HB3 GLU 63 OK 10 73 - 14 - ~8194=2, 8198/3.0=1...(6) QG2 VAL 69 - HB3 GLU 101 OK 10 99 - 10 - ~10615=1 HG2 LYS 52 - HB2 GLU 54 poor 10 97 - 10 - 4.8/9451=2, 6704/4.6=1...(4) HG2 LYS 52 - HB3 GLU 63 lone 9 94 - 9 - QD1 ILE 67 - HB2 GLU 94 poor 8 70 - 11 - 10114/3.0=2, 8433/1.8=1...(4) HG2 LYS 52 - HB2 GLN 72 poor 8 58 - 13 - 1538/4.6=4, 9885/4.5=3...(4) QG1 VAL 29 - HG13 ILE 90 lone 7 79 - 9 - QD2 LEU 109 - HB2 GLU 54 lone 6 81 - 8 - 10739/4.0=3 QD2 LEU 36 - HB2 GLU 94 lone 6 79 - 8 - 10114/3.0=1 QD1 ILE 67 - HB3 GLU 101 lone 6 89 - 6 - 8441/4.0=1 QD1 ILE 11 - HB3 GLU 63 lone 5 92 - 6 - QD2 LEU 36 - HB2 GLN 72 lone 5 59 - 9 - 8238/4.5=1 QD2 LEU 109 - HG13 ILE 90 lone 5 82 - 6 - QD1 ILE 11 - HB2 GLU 94 lone 5 75 - 6 - QG2 ILE 28 - HB2 GLN 72 lone 5 61 - 8 - 11154/4.6=2, 9859/4.0=2 QD1 ILE 23 - HB2 GLU 54 lone 5 81 - 6 - 6704/4.6=1 QG2 ILE 23 - HB2 GLN 72 lone 4 49 - 9 - 11154/4.6=4, 9859/4.0=1 HB3 LEU 55 - HB2 GLU 94 lone 4 77 - 6 - 4.0/6698=2 QG2 ILE 28 - HB3 GLU 101 lone 4 99 - 4 - QG2 ILE 23 - HB2 GLU 54 lone 4 89 - 5 - QD1 ILE 67 - HB2 GLN 72 lone 4 51 - 8 - 9859/4.0=2, 9885/4.5=1 QD1 ILE 23 - HB2 GLN 72 lone 4 44 - 9 - 8744/4.6=3 QD2 LEU 36 - HB3 GLU 101 lone 4 97 - 4 - HG2 LYS 52 - HB2 GLU 94 lone 4 77 - 5 - HB3 LEU 55 - HB3 GLU 101 lone 4 96 - 4 - HB3 LEU 55 - HB2 GLN 72 lone 3 58 - 6 - QD2 LEU 109 - HB2 GLN 72 lone 3 44 - 7 - 10492/4.6=2 HG2 LYS 52 - HB3 GLU 101 lone 3 96 - 3 - QG1 VAL 29 - HB2 GLU 54 lone 3 78 - 3 - QG2 ILE 23 - HB2 GLU 94 lone 3 67 - 4 - QG1 VAL 29 - HB2 GLU 94 lone 2 58 - 4 - QG1 VAL 29 - HB2 GLN 72 lone 2 41 - 5 - 9859/4.0=1 QD1 ILE 23 - HB3 GLU 101 lone 2 79 - 3 - QG2 ILE 23 - HB3 GLU 101 lone 2 87 - 2 - QD1 ILE 23 - HB2 GLU 94 lone 2 61 - 3 - QD2 LEU 109 - HB3 GLU 101 lone 2 79 - 2 - QD2 LEU 109 - HB3 GLU 63 lone 2 77 - 2 - QD2 LEU 109 - HB2 GLU 94 lone 2 61 - 3 - QG1 VAL 29 - HB3 GLU 101 lone 1 76 - 2 - Peak 3567 from cnoeabs.peaks (2.13, 1.95, 29.27 ppm; 2.40 A): 5 out of 48 assignments used, quality = 1.00: * HG12 ILE 90 + HG13 ILE 90 OK 100 100 - 100 - 1.8=100 HB3 GLU 54 + HB2 GLU 54 OK 99 99 - 100 - 1.8=100 HB3 GLU 94 + HB2 GLU 94 OK 75 75 - 100 - 1.8=100 HB2 GLU 63 + HB3 GLU 63 OK 56 56 - 100 - 1.8=100 HG2 GLU 94 + HB2 GLU 94 OK 54 78 - 69 - 3.0=51, 2610/3.0=9...(14) HG3 GLU 63 - HB3 GLU 63 OK 40 58 - 68 - 3.0=52, 1.8/1989=6...(14) HG2 GLU 94 - HG13 ILE 90 OK 40 99 - 40 - 10115/2.1=9, 2611=4...(12) HG2 GLU 63 - HB3 GLU 63 OK 38 56 - 68 - 3.0=52, 1.8/1989=6...(14) HB3 GLU 94 - HG13 ILE 90 OK 36 96 - 38 - ~10115=4, 1634=2...(15) HG12 ILE 90 - HB2 GLU 94 OK 27 82 - 33 - ~10115=4, 2620/3.0=3...(15) HB3 GLU 94 - HB2 GLU 54 OK 26 96 - 27 - 1649/3.0=3, 1617/3.0=3...(8) HB3 GLU 54 - HG13 ILE 90 OK 24 99 - 24 - 3.0/1648=2, 3.0/1616=2...(8) HG2 GLU 94 - HB2 GLU 54 OK 23 98 - 24 - 2614/3.0=3, 2611=3...(8) HG12 ILE 90 - HB2 GLU 54 OK 23 100 - 23 - 1649/3.0=2, 1617/3.0=2...(5) HB3 GLU 54 - HB2 GLU 94 OK 19 80 - 24 - 2592/3.0=2, 3.0/1648=2...(9) HB3 GLU 54 - HB3 GLU 101 OK 13 98 - 13 - 1636/1.8=1 HG12 ILE 90 - HB3 GLU 63 OK 12 97 - 13 - HB2 GLU 63 - HG13 ILE 90 OK 10 61 - 17 - 3.0/1958=2, 1968=2, 4.0/6823=1 HG3 GLU 63 - HG13 ILE 90 poor 9 63 - 15 - 1.8/1989=1, 4.1/1958=1...(4) HG2 GLU 63 - HG13 ILE 90 poor 9 61 - 15 - 1.8/1989=1, 4.1/1958=1...(4) HB3 GLU 94 - HB2 GLN 72 poor 7 55 - 13 - HB3 GLU 54 - HB2 GLN 72 lone 6 60 - 9 - HG12 ILE 90 - HB3 GLU 101 lone 5 99 - 5 - HG2 GLU 110 - HB3 GLU 63 lone 5 72 - 7 - 3069/1.8=2 HG12 ILE 90 - HB2 GLN 72 lone 5 61 - 8 - HG2 GLU 94 - HB2 GLN 72 lone 5 58 - 8 - 2614/1.8=1, 2611=1 HB3 GLU 54 - HB3 GLU 63 lone 4 96 - 4 - HB3 GLU 94 - HB3 GLU 101 lone 4 94 - 4 - HG2 GLU 94 - HB3 GLU 101 lone 3 97 - 3 - HB2 GLU 63 - HB3 GLU 101 lone 3 59 - 4 - HG3 GLU 63 - HB2 GLU 54 lone 3 63 - 4 - HG2 GLU 63 - HB2 GLU 54 lone 3 60 - 4 - HB2 GLU 63 - HB2 GLU 54 lone 2 60 - 4 - HG3 GLU 63 - HB3 GLU 101 lone 2 61 - 3 - HB3 GLU 94 - HB3 GLU 63 lone 2 92 - 2 - HG2 GLU 63 - HB3 GLU 101 lone 2 59 - 3 - HG2 GLU 94 - HB3 GLU 63 lone 2 94 - 2 - HG2 GLU 110 - HB2 GLU 54 lone 1 76 - 1 - HG3 GLU 63 - HB2 GLU 94 lone 1 45 - 2 - HB2 GLU 63 - HB2 GLU 94 lone 1 43 - 2 - HG2 GLU 63 - HB2 GLU 94 lone 1 43 - 2 - HG2 GLU 110 - HG13 ILE 90 lone 1 77 - 1 - HG2 GLU 110 - HB2 GLU 94 lone 0 56 - 1 - HB2 GLU 63 - HB2 GLN 72 lone 0 31 - 1 - HG2 GLU 110 - HB3 GLU 101 lone 0 74 - 0 - HG3 GLU 63 - HB2 GLN 72 lone 0 32 - 1 - HG2 GLU 63 - HB2 GLN 72 lone 0 31 - 1 - HG2 GLU 110 - HB2 GLN 72 lone 0 40 - 1 - Peak 3568 from cnoeabs.peaks (1.95, 1.95, 29.27 ppm; diagonal): 5 out of 6 assignments used, quality = 1.00: * HG13 ILE 90 + HG13 ILE 90 OK 100 100 - 100 HB2 GLU 54 + HB2 GLU 54 OK 100 100 - 100 HB3 GLU 101 + HB3 GLU 101 OK 98 98 - 100 HB3 GLU 63 + HB3 GLU 63 OK 94 94 - 100 HB2 GLU 94 + HB2 GLU 94 OK 62 62 - 100 HB2 GLN 72 - HB2 GLN 72 OK 31 31 - 100 Peak 3569 from cnoeabs.peaks (0.66, 1.95, 29.27 ppm; 4.47 A): 5 out of 24 assignments used, quality = 1.00: * QD1 ILE 90 + HG13 ILE 90 OK 100 100 - 100 - 2.1=100 QD1 ILE 90 + HB2 GLU 94 OK 71 82 - 86 - 10115/3.0=27...(49) QD1 ILE 28 + HG13 ILE 90 OK 64 90 - 71 - 3548/3.0=8, ~773=8...(35) QD1 ILE 90 + HB2 GLU 54 OK 62 100 - 62 - 3562/1.8=6, ~1649=4...(42) QD1 ILE 90 + HB3 GLU 63 OK 48 97 - 49 - 3570/4.0=5, ~1958=4...(27) QD2 LEU 12 - HG13 ILE 90 OK 30 71 - 42 - 3548/3.0=5, ~207=4...(20) QD2 LEU 12 - HB2 GLN 72 OK 25 37 - 69 - 8780/3.0=15, 9877/4.0=13...(20) QD1 ILE 28 - HB2 GLU 94 OK 22 67 - 32 - 10115/3.0=8, 10118/3.0=6...(8) QD1 ILE 28 - HB3 GLU 63 OK 22 84 - 26 - ~9662=3, ~9050=2...(10) QG2 VAL 21 - HG13 ILE 90 OK 21 65 - 32 - ~10933=5, ~8141=3...(15) QD2 LEU 12 - HB3 GLU 101 OK 19 69 - 28 - 8785/4.1=7, 240/4.0=4...(10) QD1 ILE 90 - HB3 GLU 101 OK 18 99 - 18 - 10118/3.0=2, 10118/3.0=2...(6) QD1 ILE 90 - HB2 GLN 72 OK 17 61 - 28 - 9877/4.0=3, 9878/3.0=3...(11) QD1 ILE 28 - HB2 GLU 54 OK 12 89 - 13 - ~8339=2, 9052/3.0=1, 3562/1.8=1 QG2 VAL 21 - HB2 GLU 94 OK 10 47 - 21 - 10121/4.2=7, 10108/3.9=6...(5) QD2 LEU 12 - HB2 GLU 54 OK 10 71 - 14 - ~8344=2, ~8346=1...(4) QG2 VAL 21 - HB3 GLU 101 poor 9 63 - 14 - 8881/4.0=2, 590/3.0=2...(7) QG2 VAL 21 - HB2 GLU 54 lone 5 65 - 8 - 10864/4.6=2 QD2 LEU 12 - HB3 GLU 63 lone 4 66 - 7 - 240/4.4=2 QD1 ILE 28 - HB3 GLU 101 lone 4 87 - 5 - QD2 LEU 12 - HB2 GLU 94 lone 4 51 - 8 - QG2 VAL 21 - HB3 GLU 63 lone 2 60 - 4 - QD1 ILE 28 - HB2 GLN 72 lone 2 49 - 4 - QG2 VAL 21 - HB2 GLN 72 lone 2 33 - 6 - ~9883=2, ~9882=1 Peak 3570 from cnoeabs.peaks (8.79, 0.66, 13.00 ppm; 4.75 A): 2 out of 8 assignments used, quality = 0.97: * H ILE 90 + QD1 ILE 90 OK 95 100 - 95 - 4.9=92, 3556/2.1=11...(5) H GLU 63 + QD1 ILE 90 OK 46 99 - 47 - 6823/2.1=8, 3542/3.2=7...(18) H ILE 23 - QD1 ILE 90 OK 24 96 - 25 - 3542/3.2=4, 3535/4.2=4...(10) H ILE 90 - QD1 ILE 28 OK 19 64 - 30 - 4.0/3548=7, 4.0/3555=4...(9) H GLU 63 - QD1 ILE 28 OK 13 62 - 21 - ~9662=3, ~9050=3...(9) H ILE 23 - QD1 ILE 28 poor 9 57 - 16 - 4.6/6275=5, ~620=3...(6) H ASN 85 - QD1 ILE 90 lone 8 91 - 9 - 4.6/10687=1 H ASN 85 - QD1 ILE 28 lone 2 53 - 3 - Peak 3571 from cnoeabs.peaks (4.68, 0.66, 13.00 ppm; 5.78 A): 2 out of 14 assignments used, quality = 1.00: * HA ILE 90 + QD1 ILE 90 OK 100 100 - 100 - 4.2=100 HA LEU 12 + QD1 ILE 90 OK 52 100 - 52 - 3543/3.2=9, 3.0/6107=7...(16) HA ILE 90 - QD1 ILE 28 OK 36 64 - 57 - 3.0/3548=11, 3538/3.2=6...(22) HA LEU 36 - QD1 ILE 90 OK 23 70 - 33 - 3543/3.2=5, ~10682=4...(13) HA TRP 16 - QD1 ILE 90 OK 15 79 - 19 - 7.6/10686=6, 6.9/10686=4...(4) HA LEU 12 - QD1 ILE 28 OK 11 64 - 17 - ~6097=5, ~6101=3...(5) HA SER 105 - QD1 ILE 90 lone 9 99 - 9 - 3543/3.2=1 HA TRP 16 - QD1 ILE 28 poor 8 44 - 17 - 8833/2.1=3, ~6159=3...(6) HA LEU 36 - QD1 ILE 28 poor 7 37 - 19 - ~8245=4, ~8244=4...(8) HA HIS 7 - QD1 ILE 90 lone 6 100 - 6 - HA ASN 108 - QD1 ILE 90 lone 5 99 - 5 - HA SER 105 - QD1 ILE 28 lone 5 61 - 8 - 10731/11005=2 HA HIS 7 - QD1 ILE 28 lone 2 64 - 4 - HA ASN 108 - QD1 ILE 28 lone 2 62 - 3 - Peak 3572 from cnoeabs.peaks (1.99, 0.66, 13.00 ppm; 3.59 A): 3 out of 32 assignments used, quality = 1.00: * HB ILE 90 + QD1 ILE 90 OK 100 100 - 100 - 3.2=100 HB2 GLU 94 + QD1 ILE 90 OK 73 100 - 74 - 3.0/10115=19...(43) HG13 ILE 90 + QD1 ILE 90 OK 71 71 - 100 - 2.1=100 HB2 GLU 54 - QD1 ILE 90 OK 35 77 - 45 - 1.8/2568=4, 9879=3...(20) HB ILE 90 - QD1 ILE 28 OK 34 64 - 52 - 3548=8, 2.1/3555=5...(25) HB2 GLN 72 - QD1 ILE 90 OK 21 100 - 21 - 3.0/9878=3, 9879=3...(5) HG13 ILE 90 - QD1 ILE 28 OK 20 39 - 53 - 3.0/3548=5, ~773=5...(26) HB3 GLN 27 - QD1 ILE 28 OK 20 62 - 32 - 4.6/6363=8, ~9040=6...(6) HB VAL 69 - QD1 ILE 90 OK 19 96 - 20 - 2.1/2573=1, 3.0/9811=1...(4) HB2 GLN 27 - QD1 ILE 28 OK 19 60 - 32 - 4.6/6363=8, ~9040=6...(6) HB3 LEU 70 - QD1 ILE 90 OK 15 61 - 24 - 3548=2, ~2208=2, ~2219=1...(8) HB2 GLU 94 - QD1 ILE 28 OK 14 63 - 23 - 3.0/10115=6, 3.0/10118=4...(7) HB3 GLN 27 - QD1 ILE 90 OK 11 99 - 11 - 4.6/6363=4 HB2 GLN 27 - QD1 ILE 90 OK 11 98 - 11 - 4.6/6363=4 HB3 GLN 89 - QD1 ILE 90 poor 9 71 - 12 - 3516/4.9=7 HB3 PRO 100 - QD1 ILE 90 lone 8 99 - 8 - HB2 LYS 31 - QD1 ILE 90 lone 8 99 - 8 - HB VAL 69 - QD1 ILE 28 poor 7 58 - 12 - 4.4/790=1, 2181/8043=1 HB3 LEU 70 - QD1 ILE 28 poor 6 32 - 20 - 2.9/10329=2, 3548=2...(6) HG3 PRO 100 - QD1 ILE 90 lone 6 85 - 7 - HG2 PRO 100 - QD1 ILE 90 lone 6 85 - 7 - HB3 GLN 19 - QD1 ILE 90 lone 4 100 - 4 - HB3 PRO 100 - QD1 ILE 28 lone 4 62 - 6 - HB2 LYS 31 - QD1 ILE 28 lone 4 62 - 6 - HB2 GLU 54 - QD1 ILE 28 lone 3 42 - 8 - ~8339=1 HG2 PRO 100 - QD1 ILE 28 lone 2 48 - 5 - HG3 PRO 100 - QD1 ILE 28 lone 2 48 - 5 - HB VAL 6 - QD1 ILE 90 lone 2 100 - 2 - HB2 GLN 72 - QD1 ILE 28 lone 2 64 - 3 - HB3 GLN 19 - QD1 ILE 28 lone 1 63 - 2 - HB3 GLN 89 - QD1 ILE 28 lone 1 39 - 3 - 4.7/3570=1 HB VAL 6 - QD1 ILE 28 lone 1 63 - 1 - Peak 3573 from cnoeabs.peaks (0.78, 0.66, 13.00 ppm; 2.54 A): 5 out of 24 assignments used, quality = 0.93: * QG2 ILE 90 + QD1 ILE 90 OK 58 100 - 58 - 3.2=50, 3554/2.1=3...(7) QG2 ILE 28 + QD1 ILE 28 OK 47 64 - 73 - 3.2=49, 2.1/757=9...(16) QG2 ILE 28 + QD1 ILE 90 OK 37 100 - 37 - 3555=7, 2.1/757=5...(11) QD1 ILE 11 + QD1 ILE 28 OK 29 58 - 51 - 2.9/8762=9, 2.1/8763=9...(16) QD1 ILE 11 + QD1 ILE 90 OK 28 96 - 29 - 2.1/8763=6, 2.9/8762=5...(5) QG2 ILE 90 - QD1 ILE 28 OK 19 64 - 30 - 2564=5, 2.1/3548=3...(9) HG2 LYS 52 - QD1 ILE 28 OK 15 60 - 25 - 1533/2.1=3, 770/2.1=3...(7) QD2 LEU 36 - QD1 ILE 90 OK 12 99 - 12 - 9169/2.1=1, 9169/3.2=1 QG2 VAL 69 - QD1 ILE 90 OK 11 100 - 11 - 2184/2.1=1 QD1 ILE 67 - QD1 ILE 28 OK 11 54 - 20 - 11166/2.1=3, 778/2.1=2...(5) QG1 VAL 29 - QD1 ILE 28 poor 9 44 - 21 - 4.0/6372=5, 810/4.1=1...(8) QG2 ILE 23 - QD1 ILE 90 lone 8 90 - 9 - 3555=1 QD2 LEU 36 - QD1 ILE 28 poor 8 62 - 13 - 8247/2.1=3, 770/2.1=1...(4) QD1 ILE 23 - QD1 ILE 90 lone 7 82 - 9 - QG2 VAL 69 - QD1 ILE 28 poor 6 64 - 10 - HB3 LEU 55 - QD1 ILE 28 poor 6 60 - 10 - 770/2.1=1, 778/2.1=1 QD1 ILE 67 - QD1 ILE 90 lone 5 92 - 6 - QG1 VAL 29 - QD1 ILE 90 lone 5 79 - 7 - 4.0/6372=2 QG2 ILE 23 - QD1 ILE 28 lone 5 52 - 10 - 765=2 HG2 LYS 52 - QD1 ILE 90 lone 5 98 - 5 - QD1 ILE 23 - QD1 ILE 28 lone 5 46 - 10 - HB3 LEU 55 - QD1 ILE 90 lone 4 98 - 4 - QD2 LEU 109 - QD1 ILE 90 lone 2 82 - 2 - QD2 LEU 109 - QD1 ILE 28 lone 2 46 - 4 - Peak 3574 from cnoeabs.peaks (2.13, 0.66, 13.00 ppm; 3.97 A): 4 out of 16 assignments used, quality = 1.00: * HG12 ILE 90 + QD1 ILE 90 OK 100 100 - 100 - 2.1=100 HG2 GLU 94 + QD1 ILE 90 OK 82 99 - 84 - 10115=35, 1.8/10118=18...(37) HB3 GLU 94 + QD1 ILE 90 OK 79 96 - 83 - 3.0/10115=23...(49) HB3 GLU 54 + QD1 ILE 90 OK 55 99 - 56 - 3562=6, 1.8/10462=4...(28) HG12 ILE 90 - QD1 ILE 28 OK 41 64 - 63 - 3.0/3548=7, 2568=7...(30) HB2 GLU 63 - QD1 ILE 90 OK 25 61 - 41 - 4.0/3570=4, 1.8/10462=3...(20) HG3 GLU 63 - QD1 ILE 90 OK 21 63 - 33 - 5.1/3570=3, 3.0/10462=3...(18) HG2 GLU 63 - QD1 ILE 90 OK 20 61 - 33 - 5.1/3570=3, 3.0/10462=3...(17) HG2 GLU 94 - QD1 ILE 28 OK 19 61 - 31 - 10115=10, 1.8/10118=7...(7) HB3 GLU 94 - QD1 ILE 28 OK 17 58 - 30 - 3.0/10115=7, 3.0/10118=5...(10) HB3 GLU 54 - QD1 ILE 28 poor 7 62 - 12 - ~8339=2, 2568=1 HB2 GLU 63 - QD1 ILE 28 poor 6 32 - 19 - ~9662=2, ~9050=2...(7) HG3 GLU 63 - QD1 ILE 28 poor 5 34 - 14 - 3.0/10462=1, 9665/5.0=1...(4) HG2 GLU 63 - QD1 ILE 28 poor 5 32 - 14 - 3.0/10462=1, 9665/5.0=1...(4) HG2 GLU 110 - QD1 ILE 90 lone 2 77 - 2 - HG2 GLU 110 - QD1 ILE 28 lone 1 42 - 1 - Peak 3575 from cnoeabs.peaks (1.95, 0.66, 13.00 ppm; 3.72 A): 4 out of 34 assignments used, quality = 1.00: * HG13 ILE 90 + QD1 ILE 90 OK 100 100 - 100 - 2.1=100 HB ILE 90 + QD1 ILE 90 OK 71 71 - 100 - 3.2=100 HB2 GLU 94 + QD1 ILE 90 OK 63 84 - 75 - 3.0/10115=20...(42) HB2 GLU 54 + QD1 ILE 90 OK 48 100 - 49 - 1.8/2568=4, 10462=4...(23) HG13 ILE 90 - QD1 ILE 28 OK 37 64 - 58 - 3.0/3548=6, ~773=6...(30) HB3 GLU 63 - QD1 ILE 90 OK 37 99 - 38 - 4.0/3570=3, 10462=3...(19) HB3 LEU 70 - QD1 ILE 90 OK 26 100 - 26 - ~2208=2, 3548=2, ~2219=1...(10) HB ILE 90 - QD1 ILE 28 OK 21 39 - 54 - 3548=6, 2.1/2564=5...(30) HB VAL 69 - QD1 ILE 90 OK 19 94 - 21 - 2.1/3573=2, 3.0/9811=1...(5) HB2 GLN 27 - QD1 ILE 28 OK 17 53 - 33 - 4.6/6363=9, ~9040=7...(6) HB3 GLN 89 - QD1 ILE 90 OK 17 100 - 17 - 3516/4.9=11, 3540/4.2=1 HB3 GLN 27 - QD1 ILE 28 OK 16 49 - 33 - 4.6/6363=9, ~9040=7...(6) HB3 LEU 70 - QD1 ILE 28 OK 15 64 - 23 - 2.9/10329=2, ~769=2...(11) HB3 GLU 101 - QD1 ILE 90 OK 14 100 - 14 - 3.0/10118=1, 3.0/10118=1 HB2 GLN 72 - QD1 ILE 90 OK 13 61 - 21 - 3.0/9878=3, 4.0/9877=2...(5) HB2 GLU 94 - QD1 ILE 28 OK 12 47 - 24 - 3.0/10115=6, 3.0/10118=5...(8) HB3 GLU 63 - QD1 ILE 28 OK 11 61 - 18 - ~9662=2, 10462=2...(5) HB2 GLN 27 - QD1 ILE 90 OK 10 91 - 11 - 4.6/6363=4 HB3 GLN 27 - QD1 ILE 90 poor 10 87 - 11 - 4.6/6363=4 HG2 PRO 100 - QD1 ILE 90 lone 8 99 - 8 - HG3 PRO 100 - QD1 ILE 90 lone 8 99 - 8 - HB VAL 69 - QD1 ILE 28 poor 7 56 - 13 - 4.4/790=1, 2181/8043=1 HB2 LYS 31 - QD1 ILE 90 lone 7 85 - 8 - HB2 GLU 54 - QD1 ILE 28 lone 6 64 - 9 - ~8339=1 HB3 GLN 19 - QD1 ILE 90 lone 4 84 - 4 - HG2 PRO 100 - QD1 ILE 28 lone 3 62 - 5 - HG3 PRO 100 - QD1 ILE 28 lone 3 62 - 5 - HB2 LYS 31 - QD1 ILE 28 lone 3 48 - 6 - HB3 GLU 101 - QD1 ILE 28 lone 2 63 - 3 - HB3 GLN 89 - QD1 ILE 28 lone 2 64 - 3 - 4.7/3570=1 HG3 PRO 43 - QD1 ILE 90 lone 2 81 - 2 - HB3 GLN 19 - QD1 ILE 28 lone 1 47 - 2 - HG3 PRO 43 - QD1 ILE 28 lone 1 45 - 2 - HB2 GLN 72 - QD1 ILE 28 lone 1 32 - 2 - Peak 3576 from cnoeabs.peaks (0.66, 0.66, 13.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 90 + QD1 ILE 90 OK 100 100 - 100 QD1 ILE 28 + QD1 ILE 28 OK 52 52 - 100 Peak 3785 from cnoeabs.peaks (7.26, 5.11, 54.68 ppm; 3.62 A): 1 out of 8 assignments used, quality = 1.00: * H PHE 99 + HA PHE 99 OK 100 100 - 100 - 3.0=100 QE PHE 10 - HA PHE 99 OK 26 100 - 26 - 3799/3.0=4, 3792/3.0=4...(11) HZ PHE 79 - HA PHE 99 OK 21 99 - 21 - 5677/3.0=5, 3799/3.0=3...(9) HH2 TRP 42 - HA PHE 99 OK 16 93 - 17 - 2.4/10409=3, 3799/3.0=3...(7) HE3 TRP 48 - HA PHE 99 lone 6 96 - 7 - 5614/5.9=1 HH2 TRP 60 - HA PHE 99 lone 6 100 - 6 - 3792/3.0=1 HZ3 TRP 60 - HA PHE 99 lone 3 63 - 5 - HE22 GLN 86 - HA PHE 99 lone 2 96 - 2 - Peak 3786 from cnoeabs.peaks (5.11, 5.11, 54.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 99 + HA PHE 99 OK 100 100 - 100 Peak 3787 from cnoeabs.peaks (3.02, 5.11, 54.68 ppm; 4.24 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 99 + HA PHE 99 OK 100 100 - 100 - 3.0=100 HB3 HIS 7 - HA PHE 99 OK 30 90 - 34 - 1.8/3788=7, 3801/3.0=6...(12) HB3 ASN 68 - HA PHE 99 OK 23 95 - 25 - 10157/3.0=4, 3801/3.0=4...(8) HB2 ASN 68 - HA PHE 99 OK 23 95 - 25 - 10157/3.0=4, 3801/3.0=4...(8) HB3 PHE 41 - HA PHE 99 OK 12 100 - 12 - 10157/3.0=2, 3801/3.0=2...(6) HE3 LYS 58 - HA PHE 99 OK 10 95 - 10 - 10157/3.0=2, 3801/3.0=2, ~9573=1 Peak 3788 from cnoeabs.peaks (3.12, 5.11, 54.68 ppm; 3.97 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PHE 99 + HA PHE 99 OK 100 100 - 100 - 3.0=100 HB2 HIS 7 - HA PHE 99 OK 32 96 - 33 - 3795/3.0=5, 1.8/3787=5...(13) HB3 ASN 71 - HA PHE 99 OK 29 99 - 30 - 3795/3.0=4, 10156/3.0=4...(13) HB2 TRP 16 - HA PHE 99 OK 21 96 - 22 - ~8838=3, 10156/3.0=3...(9) HB3 ASN 87 - HA PHE 99 lone 8 99 - 8 - 3795/3.0=1, 10191/3.8=1...(4) HA LYS 52 - HA PHE 99 poor 8 73 - 11 - 10156/3.0=2, ~10915=2...(6) Peak 3789 from cnoeabs.peaks (7.31, 5.11, 54.68 ppm; 3.41 A): 1 out of 13 assignments used, quality = 1.00: * QD PHE 99 + HA PHE 99 OK 100 100 - 100 - 3.0=100 QE PHE 104 - HA PHE 99 OK 44 100 - 44 - ~10845=5, ~11117=5...(17) H ASN 20 - HA PHE 99 OK 41 100 - 41 - 6240=10, 4.1/565=4...(17) QE PHE 79 - HA PHE 99 OK 27 100 - 28 - ~10846=5, 11123/3.0=3...(12) HE3 TRP 80 - HA PHE 99 OK 16 100 - 16 - 5.0/10512=4, 4.3/10726=3...(5) HZ2 TRP 48 - HA PHE 99 OK 14 98 - 15 - 5626/4.5=2, ~5630=2...(9) HZ PHE 10 - HA PHE 99 OK 14 98 - 15 - 5518/3.0=2, ~3799=2...(8) HZ3 TRP 42 - HA PHE 99 OK 13 81 - 16 - 2.5/10410=2, 10409=2...(8) HH2 TRP 42 - HA PHE 99 poor 10 73 - 13 - 2.4/10409=2, 4.3/10410=2 HE22 GLN 81 - HA PHE 99 lone 5 85 - 5 - HE3 TRP 60 - HA PHE 99 lone 5 99 - 5 - HE3 TRP 48 - HA PHE 99 lone 3 65 - 5 - HE22 GLN 86 - HA PHE 99 lone 1 65 - 2 - Peak 3792 from cnoeabs.peaks (7.26, 3.02, 39.70 ppm; 4.21 A): 1 out of 8 assignments used, quality = 1.00: * H PHE 99 + HB2 PHE 99 OK 100 100 - 100 - 3.3=100 QE PHE 10 - HB2 PHE 99 OK 34 100 - 34 - 3799/1.8=6, 3785/3.0=5...(13) HZ PHE 79 - HB2 PHE 99 OK 29 99 - 29 - 5677/2.7=6, 3799/1.8=5...(9) HH2 TRP 42 - HB2 PHE 99 OK 22 93 - 23 - 3799/1.8=4, ~10409=3...(10) HH2 TRP 60 - HB2 PHE 99 lone 9 100 - 9 - 3799/1.8=1, 3785/3.0=1 HE3 TRP 48 - HB2 PHE 99 lone 9 96 - 9 - 5614/5.8=2, 3799/1.8=2...(5) HZ3 TRP 60 - HB2 PHE 99 lone 4 63 - 7 - HE22 GLN 86 - HB2 PHE 99 lone 3 96 - 3 - Peak 3793 from cnoeabs.peaks (5.11, 3.02, 39.70 ppm; 5.10 A): 3 out of 4 assignments used, quality = 1.00: * HA PHE 99 + HB2 PHE 99 OK 100 100 - 100 - 3.0=100 HA ASN 20 + HB2 PHE 99 OK 65 100 - 65 - 3800/1.8=12, 5707/2.7=11...(15) HA VAL 25 + HB2 PHE 99 OK 59 100 - 59 - 3800/1.8=11, 5707/2.7=10...(17) HA ASP 46 - HB2 PHE 99 OK 14 88 - 15 - 3800/1.8=3, 5707/2.7=2...(6) Peak 3794 from cnoeabs.peaks (3.02, 3.02, 39.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 99 + HB2 PHE 99 OK 100 100 - 100 Peak 3795 from cnoeabs.peaks (3.12, 3.02, 39.70 ppm; 4.20 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PHE 99 + HB2 PHE 99 OK 100 100 - 100 - 1.8=100 HB2 HIS 7 + HB2 PHE 99 OK 45 96 - 48 - 10156/2.7=5, 3788/3.0=5...(18) HB3 ASN 71 - HB2 PHE 99 OK 37 99 - 37 - 3788/3.0=5, 3.5/10937=5...(12) HB2 TRP 16 - HB2 PHE 99 OK 25 96 - 26 - ~434=4, ~8838=4...(11) HB3 ASN 87 - HB2 PHE 99 OK 10 99 - 10 - 10156/2.7=1, 3788/3.0=1...(4) HA LYS 52 - HB2 PHE 99 poor 10 73 - 13 - 10156/2.7=3, ~10915=3...(7) Peak 3796 from cnoeabs.peaks (7.31, 3.02, 39.70 ppm; 4.00 A): 2 out of 13 assignments used, quality = 1.00: * QD PHE 99 + HB2 PHE 99 OK 100 100 - 100 - 2.7=100 QE PHE 104 + HB2 PHE 99 OK 62 100 - 62 - 2.2/11117=11, ~10845=8...(18) QE PHE 79 - HB2 PHE 99 OK 41 100 - 41 - ~10846=8, 3803/1.8=5...(13) H ASN 20 - HB2 PHE 99 OK 37 100 - 37 - 6240/3.0=8, 3.0/3793=6...(12) HZ2 TRP 48 - HB2 PHE 99 OK 21 98 - 22 - 5626/4.5=3, ~5630=3...(10) HZ PHE 10 - HB2 PHE 99 OK 21 98 - 21 - ~3799=4, 5518/3.3=3...(8) HZ3 TRP 42 - HB2 PHE 99 OK 20 81 - 24 - 10409/3.0=4, 5596/2.7=2...(11) HH2 TRP 42 - HB2 PHE 99 OK 13 73 - 18 - ~10409=3, ~10409=2...(9) HE3 TRP 80 - HB2 PHE 99 OK 11 100 - 11 - 3789/3.0=2, ~5693=2...(4) HE22 GLN 81 - HB2 PHE 99 lone 6 85 - 7 - ~5709=1, ~5709=1, ~10968=1 HE3 TRP 60 - HB2 PHE 99 lone 6 99 - 6 - HE3 TRP 48 - HB2 PHE 99 lone 4 65 - 7 - ~5618=1, ~5618=1, 5614/5.8=1 HE22 GLN 86 - HB2 PHE 99 lone 1 65 - 2 - Peak 3799 from cnoeabs.peaks (7.26, 3.12, 39.70 ppm; 4.00 A): 1 out of 8 assignments used, quality = 1.00: * H PHE 99 + HB3 PHE 99 OK 100 100 - 100 - 3.3=100 QE PHE 10 - HB3 PHE 99 OK 32 100 - 32 - 3792/1.8=6, 3785/3.0=5...(12) HZ PHE 79 - HB3 PHE 99 OK 27 99 - 28 - 5677/2.7=6, 3792/1.8=5...(9) HH2 TRP 42 - HB3 PHE 99 OK 21 93 - 22 - 3792/1.8=4, ~10409=3...(9) HE3 TRP 48 - HB3 PHE 99 lone 8 96 - 8 - 5614/5.8=2, 3792/1.8=1...(5) HH2 TRP 60 - HB3 PHE 99 lone 7 100 - 7 - 3792/1.8=2, 3785/3.0=1 HZ3 TRP 60 - HB3 PHE 99 lone 4 63 - 6 - HE22 GLN 86 - HB3 PHE 99 lone 3 96 - 3 - Peak 3800 from cnoeabs.peaks (5.11, 3.12, 39.70 ppm; 4.41 A): 3 out of 4 assignments used, quality = 1.00: * HA PHE 99 + HB3 PHE 99 OK 100 100 - 100 - 3.0=100 HA ASN 20 + HB3 PHE 99 OK 56 100 - 57 - 5707/2.7=9, 3793/1.8=8...(16) HA VAL 25 + HB3 PHE 99 OK 50 100 - 50 - 5707/2.7=9, 3793/1.8=8...(18) HA ASP 46 - HB3 PHE 99 OK 12 88 - 13 - 5707/2.7=2, 3793/1.8=2...(5) Peak 3801 from cnoeabs.peaks (3.02, 3.12, 39.70 ppm; 4.01 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 99 + HB3 PHE 99 OK 100 100 - 100 - 1.8=100 HB3 HIS 7 - HB3 PHE 99 OK 37 89 - 42 - ~3795=5, ~80=4, 86=4...(14) HB3 ASN 68 - HB3 PHE 99 OK 26 95 - 27 - 3.0/2149=8, 10157/2.7=4...(10) HB2 ASN 68 - HB3 PHE 99 OK 26 95 - 27 - 3.0/2149=8, 10157/2.7=4...(10) HB3 PHE 41 - HB3 PHE 99 OK 14 100 - 14 - ~1151=2, 10157/2.7=2...(6) HE3 LYS 58 - HB3 PHE 99 OK 10 95 - 11 - 10157/2.7=2, 3787/3.0=1...(4) Peak 3802 from cnoeabs.peaks (3.12, 3.12, 39.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 99 + HB3 PHE 99 OK 100 100 - 100 Peak 3803 from cnoeabs.peaks (7.31, 3.12, 39.70 ppm; 3.78 A): 2 out of 13 assignments used, quality = 1.00: * QD PHE 99 + HB3 PHE 99 OK 100 100 - 100 - 2.7=100 QE PHE 104 + HB3 PHE 99 OK 55 100 - 56 - 2.2/11116=9, ~11117=8...(16) QE PHE 79 - HB3 PHE 99 OK 38 100 - 38 - ~10846=7, 11123/1.8=4...(13) H ASN 20 - HB3 PHE 99 OK 37 100 - 37 - 6240/3.0=7, 3.0/3800=6...(13) HZ2 TRP 48 - HB3 PHE 99 OK 20 98 - 20 - 5626/4.5=3, ~5630=3...(10) HZ PHE 10 - HB3 PHE 99 OK 19 98 - 19 - ~3792=3, 5518/3.3=3...(8) HZ3 TRP 42 - HB3 PHE 99 OK 18 80 - 22 - 10409/3.0=3, 5596/2.7=2...(9) HH2 TRP 42 - HB3 PHE 99 OK 13 73 - 18 - ~10409=3, ~10409=2...(8) HE3 TRP 80 - HB3 PHE 99 OK 13 100 - 13 - 4.3/11105=3, 3789/3.0=2...(5) HE3 TRP 60 - HB3 PHE 99 lone 6 99 - 6 - HE22 GLN 81 - HB3 PHE 99 lone 6 85 - 7 - ~5709=1 HE3 TRP 48 - HB3 PHE 99 lone 4 65 - 7 - ~5618=1, ~5618=1 HE22 GLN 86 - HB3 PHE 99 lone 2 65 - 2 - Peak 3807 from cnoeabs.peaks (3.27, 5.11, 54.68 ppm; 3.40 A): 2 out of 2 assignments used, quality = 0.92: * HD2 PRO 100 + HA PHE 99 OK 91 100 - 91 - 3.8=74, 1.8/2779=27...(14) HB2 TRP 80 + HA PHE 99 OK 15 81 - 19 - 2793/3.8=3, 2801/4.8=3...(8) Peak 3809 from cnoeabs.peaks (3.63, 5.11, 54.68 ppm; 3.29 A): 3 out of 5 assignments used, quality = 0.91: * HD3 PRO 100 + HA PHE 99 OK 88 100 - 88 - 3.8=66, 1.8/2777=29...(14) HB2 SER 9 + HA PHE 99 OK 13 91 - 15 - 2786/3.8=2, 10733/3.0=2...(7) HB3 SER 9 + HA PHE 99 OK 13 88 - 15 - 2786/3.8=2, 10733/3.0=2...(7) HB3 SER 34 - HA PHE 99 lone 3 82 - 4 - HA2 GLY 30 - HA PHE 99 lone 2 98 - 2 - Peak 5502 from cnoeabs.peaks (3.10, 6.96, 120.16 ppm; 4.64 A): 1 out of 5 assignments used, quality = 1.00: * HB2 HIS 7 + HD2 HIS 7 OK 100 100 - 100 - 4.0=100 HB3 PHE 99 - HD2 HIS 7 OK 17 97 - 17 - 3801/4.0=5, 1.8/5503=5...(4) HB3 ASN 71 - HD2 HIS 7 lone 9 100 - 9 - 86/4.0=4, 72/4.6=2, 6042/5.9=2 HB2 TRP 16 - HD2 HIS 7 lone 5 75 - 6 - 423/4.6=1, 3.0/8677=1...(4) HB3 ASN 87 - HD2 HIS 7 lone 4 100 - 4 - 6042/5.9=1, 86/4.0=1 Peak 5503 from cnoeabs.peaks (3.04, 6.96, 120.16 ppm; 4.29 A): 1 out of 6 assignments used, quality = 1.00: * HB3 HIS 7 + HD2 HIS 7 OK 100 100 - 100 - 4.0=100 HB2 PHE 99 - HD2 HIS 7 OK 15 90 - 16 - 3795/4.0=5, 1.8/5502=4...(4) HB3 PHE 41 - HD2 HIS 7 lone 6 96 - 6 - 73/4.6=1, 80/4.0=1, 2.5/5571=1 HB3 ASN 68 - HD2 HIS 7 lone 3 59 - 4 - 3.5/9785=1 HB2 ASN 68 - HD2 HIS 7 lone 3 59 - 4 - 3.5/9785=1 HE3 LYS 58 - HD2 HIS 7 lone 1 59 - 2 - Peak 5504 from cnoeabs.peaks (6.96, 6.96, 120.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 7 + HD2 HIS 7 OK 100 100 - 100 Peak 5508 from cnoeabs.peaks (5.32, 7.04, 131.14 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 10 + QD PHE 10 OK 100 100 - 100 - 3.7=100 HA ASP 26 + QD PHE 10 OK 53 99 - 54 - 6081/4.5=12, 138/2.5=10...(16) Peak 5509 from cnoeabs.peaks (2.81, 7.04, 131.14 ppm; 4.90 A): 2 out of 9 assignments used, quality = 1.00: * HB2 PHE 10 + QD PHE 10 OK 100 100 - 100 - 2.5=100 HE3 LYS 52 + QD PHE 10 OK 65 98 - 67 - ~11139=9, 123/3.7=7...(21) HE3 LYS 84 - QD PHE 10 OK 44 95 - 47 - 123/3.7=5, 1.8/5510=4...(27) HG2 GLN 81 - QD PHE 10 OK 26 65 - 40 - 10636=6, 10650/2.2=6...(13) HD2 ARG 66 - QD PHE 10 OK 24 92 - 27 - 123/3.7=2, 2.8/8721=2...(10) HB2 ASN 78 - QD PHE 10 OK 19 77 - 24 - ~9989=4, ~2472=2...(11) HB3 ASN 108 - QD PHE 10 OK 12 97 - 12 - 123/3.7=1, ~7339=1...(5) HB2 TRP 48 - QD PHE 10 OK 12 75 - 16 - 5.3/9310=2, 4.2/5512=2...(4) HB2 ASN 108 - QD PHE 10 lone 6 63 - 9 - ~7339=1, ~7333=1 Peak 5510 from cnoeabs.peaks (2.66, 7.04, 131.14 ppm; 4.31 A): 2 out of 8 assignments used, quality = 1.00: * HB3 PHE 10 + QD PHE 10 OK 100 100 - 100 - 2.5=100 HB2 PHE 40 + QD PHE 10 OK 46 100 - 46 - 3.0/10284=7, 10379/2.2=5...(14) HB3 ASP 65 - QD PHE 10 OK 40 99 - 41 - 3.0/10466=7, 1.8/10728=7...(14) HG3 GLN 72 - QD PHE 10 OK 34 84 - 40 - 9889/4.5=5, 2319=5...(17) HB3 GLN 81 - QD PHE 10 OK 27 77 - 36 - 3.0/10636=5, ~10650=4...(17) HE2 LYS 84 - QD PHE 10 OK 23 65 - 36 - 1.8/5509=5, 138/3.7=3...(20) HB2 ASP 82 - QD PHE 10 lone 8 93 - 9 - 10379/2.2=1 HB2 ASN 87 - QD PHE 10 lone 2 73 - 3 - Peak 5511 from cnoeabs.peaks (7.04, 7.04, 131.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 10 + QD PHE 10 OK 100 100 - 100 Peak 5512 from cnoeabs.peaks (7.25, 7.04, 131.14 ppm; 3.12 A): 1 out of 9 assignments used, quality = 1.00: * QE PHE 10 + QD PHE 10 OK 100 100 - 100 - 2.2=100 HH2 TRP 60 - QD PHE 10 OK 18 100 - 18 - 5664/2.2=2, 5518/3.8=2...(8) H PHE 99 - QD PHE 10 OK 15 100 - 15 - 4.5/5709=2, 5518/3.8=2...(6) HZ PHE 79 - QD PHE 10 OK 11 100 - 11 - 3.8/10841=2 HZ3 TRP 60 - QD PHE 10 poor 10 71 - 14 - 5656/2.2=2, 5518/3.8=1, ~5664=1 HE3 TRP 48 - QD PHE 10 poor 10 93 - 10 - 2.5/5621=1 HE22 GLN 86 - QD PHE 10 lone 6 93 - 6 - 10032/2.5=1, ~10033=1 HH2 TRP 42 - QD PHE 10 lone 5 88 - 6 - HZ3 TRP 80 - QD PHE 10 lone 4 63 - 6 - Peak 5514 from cnoeabs.peaks (7.04, 7.25, 130.98 ppm; 3.32 A): 1 out of 8 assignments used, quality = 1.00: * QD PHE 10 + QE PHE 10 OK 100 100 - 100 - 2.2=100 QE PHE 99 - QE PHE 10 OK 25 100 - 25 - 2.2/5516=4, 4.5/3799=2...(10) HE21 GLN 81 - QE PHE 10 OK 15 91 - 17 - 1.7/5516=3, 10968/2.2=3...(7) H LYS 58 - QE PHE 10 OK 11 66 - 17 - 3.0/9568=3, 3.7/10793=2...(7) HE22 GLN 72 - QE PHE 10 OK 11 95 - 12 - 7019/4.4=2, ~7012=2...(4) QE PHE 40 - QE PHE 10 OK 11 91 - 12 - 4.4/10379=2, ~5559=1...(5) HD21 ASN 68 - QE PHE 10 lone 9 98 - 10 - 9771/4.4=2, ~6918=1 HH2 TRP 48 - QE PHE 10 poor 9 74 - 12 - 2.4/5618=2, 2.5/5516=2...(4) Peak 5515 from cnoeabs.peaks (7.25, 7.25, 130.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 10 + QE PHE 10 OK 100 100 - 100 Peak 5516 from cnoeabs.peaks (7.32, 7.25, 130.98 ppm; 2.85 A): 1 out of 12 assignments used, quality = 1.00: * HZ PHE 10 + QE PHE 10 OK 100 100 - 100 - 2.2=100 QD PHE 99 - QE PHE 10 OK 17 89 - 19 - 2.2/5514=3, 5709/2.2=3...(5) HE22 GLN 81 - QE PHE 10 OK 12 98 - 12 - 10969/2.2=2, 1.7/5514=2...(7) HE3 TRP 60 - QE PHE 10 OK 10 88 - 12 - 2.5/5656=3, 5649=1 HZ2 TRP 48 - QE PHE 10 lone 8 100 - 8 - 5626/2.2=1, 2.5/5514=1 QE PHE 79 - QE PHE 10 lone 8 94 - 8 - ~10841=1, ~11098=1 HZ3 TRP 42 - QE PHE 10 lone 6 96 - 6 - 5596=1 HE3 TRP 80 - QE PHE 10 lone 4 89 - 4 - QE PHE 104 - QE PHE 10 lone 3 98 - 3 - H ASN 20 - QE PHE 10 lone 2 98 - 2 - HE22 GLN 50 - QE PHE 10 lone 1 77 - 1 - HH2 TRP 16 - QE PHE 10 lone 1 68 - 1 - Peak 5518 from cnoeabs.peaks (7.25, 7.32, 130.07 ppm; 3.89 A): 1 out of 9 assignments used, quality = 1.00: * QE PHE 10 + HZ PHE 10 OK 100 100 - 100 - 2.2=100 HH2 TRP 60 - HZ PHE 10 OK 21 100 - 21 - 5664/2.2=3, 5512/3.8=3...(8) H PHE 99 - HZ PHE 10 OK 20 100 - 20 - ~3785=2, 5512/3.8=2...(8) HZ3 TRP 60 - HZ PHE 10 OK 13 71 - 19 - 5656/2.2=3, 5512/3.8=2...(7) HZ PHE 79 - HZ PHE 10 OK 12 100 - 12 - 5512/3.8=2, 5677=2...(7) HE3 TRP 48 - HZ PHE 10 poor 10 92 - 11 - 5512/3.8=2, ~5618=2...(4) HH2 TRP 42 - HZ PHE 10 lone 9 88 - 10 - 5604=2 HZ3 TRP 80 - HZ PHE 10 lone 6 63 - 9 - HE22 GLN 86 - HZ PHE 10 lone 4 92 - 5 - 10032/5.8=1, 5512/3.8=1 Peak 5519 from cnoeabs.peaks (7.32, 7.32, 130.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 10 + HZ PHE 10 OK 100 100 - 100 Peak 5521 from cnoeabs.peaks (3.13, 7.16, 127.26 ppm; 5.77 A): 1 out of 9 assignments used, quality = 1.00: * HB2 TRP 16 + HD1 TRP 16 OK 100 100 - 100 - 3.9=100 HA LYS 52 - HD1 TRP 16 OK 20 95 - 21 - 6165/5.4=5, 434/3.9=5...(5) HB3 PHE 99 - HD1 TRP 16 OK 18 95 - 19 - 434/3.9=6, 8653/5.1=3...(5) HB2 HIS 7 - HD1 TRP 16 poor 9 75 - 12 - 78/4.6=3, 434/3.9=3...(4) HB3 ASN 71 - HD1 TRP 16 lone 5 87 - 6 - 434/3.9=1, 8653/5.1=1 HB3 ASN 87 - HD1 TRP 16 lone 5 84 - 6 - 434/3.9=2 HB2 TRP 42 - HD1 TRP 16 lone 3 71 - 4 - HB3 TRP 42 - HD1 TRP 16 lone 3 71 - 4 - HB3 ASP 46 - HD1 TRP 16 lone 3 75 - 3 - Peak 5522 from cnoeabs.peaks (3.78, 7.16, 127.26 ppm; 5.07 A): 1 out of 12 assignments used, quality = 1.00: * HB3 TRP 16 + HD1 TRP 16 OK 100 100 - 100 - 3.9=100 HA TRP 80 - HD1 TRP 16 OK 45 100 - 45 - 10007/5.0=15...(7) HB2 PHE 79 - HD1 TRP 16 OK 32 98 - 33 - 2503/4.6=9, 425/3.9=8...(7) HA3 GLY 97 - HD1 TRP 16 lone 8 99 - 8 - 2682/6.6=2, 10296/6.6=1...(4) HA LYS 84 - HD1 TRP 16 lone 8 82 - 9 - 3.0/10709=1, 425/3.9=1...(5) HD3 PRO 35 - HD1 TRP 16 lone 6 82 - 7 - 6166/5.4=2 HB2 SER 34 - HD1 TRP 16 lone 5 59 - 9 - 8229/5.4=5, 415/4.6=1 HB2 SER 105 - HD1 TRP 16 lone 4 71 - 6 - 6166/5.4=2 HB3 SER 105 - HD1 TRP 16 lone 4 69 - 6 - 6166/5.4=2 HA ARG 44 - HD1 TRP 16 lone 4 99 - 4 - HA ALA 73 - HD1 TRP 16 lone 4 71 - 5 - HA LYS 98 - HD1 TRP 16 lone 3 71 - 4 - Peak 5529 from cnoeabs.peaks (7.68, 7.68, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 16 + HE3 TRP 16 OK 100 100 - 100 Peak 5530 from cnoeabs.peaks (7.44, 7.68, 119.93 ppm; 5.02 A): 2 out of 6 assignments used, quality = 1.00: * HZ3 TRP 16 + HE3 TRP 16 OK 100 100 - 100 - 2.5=100 HZ2 TRP 16 + HE3 TRP 16 OK 73 73 - 100 - 5.0=100 H GLY 97 - HE3 TRP 16 OK 11 98 - 11 - ~2678=2, ~2682=2...(4) H VAL 25 - HE3 TRP 16 OK 11 99 - 11 - 4.0/8839=3, ~659=3, 4.0/1482=1 HZ2 TRP 60 - HE3 TRP 16 lone 8 88 - 9 - ~5665=1, ~5665=1...(4) HE22 GLN 89 - HE3 TRP 16 lone 4 100 - 4 - Peak 5534 from cnoeabs.peaks (7.68, 7.44, 121.04 ppm; 5.45 A): 2 out of 8 assignments used, quality = 1.00: * HE3 TRP 16 + HZ3 TRP 16 OK 100 100 - 100 - 2.5=100 QD PHE 79 + HZ3 TRP 16 OK 68 100 - 69 - 10807/2.4=10, ~11049=9...(21) H LYS 84 - HZ3 TRP 16 OK 26 89 - 29 - 4.9/10588=9, 10807/2.4=8...(10) H LEU 51 - HZ3 TRP 16 OK 18 96 - 18 - 10807/2.4=3, ~10983=3...(7) H VAL 69 - HZ3 TRP 16 lone 9 100 - 9 - 10807/2.4=2, 427/6.4=1, ~2166=1 H GLU 94 - HZ3 TRP 16 lone 7 69 - 9 - 3.0/8520=2, 10109/10934=2 H TYR 39 - HZ3 TRP 16 lone 5 75 - 6 - 4.6/10880=2 HD21 ASN 108 - HZ3 TRP 16 lone 2 59 - 3 - Peak 5535 from cnoeabs.peaks (7.44, 7.44, 121.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 16 + HZ3 TRP 16 OK 100 100 - 100 Peak 5537 from cnoeabs.peaks (7.35, 7.44, 121.04 ppm; 4.24 A): 1 out of 6 assignments used, quality = 1.00: * HH2 TRP 16 + HZ3 TRP 16 OK 100 100 - 100 - 2.4=100 HZ3 TRP 42 - HZ3 TRP 16 OK 10 95 - 11 - 5542/4.3=3, ~5604=2...(5) HE22 GLN 50 - HZ3 TRP 16 lone 6 100 - 6 - ~6605=2, 5542/4.3=1 HE22 GLN 81 - HZ3 TRP 16 lone 2 92 - 3 - HZ2 TRP 48 - HZ3 TRP 16 lone 2 71 - 2 - HZ PHE 10 - HZ3 TRP 16 lone 1 71 - 2 - Peak 5541 from cnoeabs.peaks (7.47, 7.47, 115.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 16 + HZ2 TRP 16 OK 100 100 - 100 Peak 5542 from cnoeabs.peaks (7.35, 7.47, 115.68 ppm; 4.07 A): 1 out of 6 assignments used, quality = 1.00: * HH2 TRP 16 + HZ2 TRP 16 OK 100 100 - 100 - 2.5=100 HZ3 TRP 42 - HZ2 TRP 16 OK 14 94 - 15 - 10811=3, 5537/4.3=2...(8) HE22 GLN 50 - HZ2 TRP 16 lone 7 100 - 7 - ~6605=1, 5537/4.3=1 HE22 GLN 81 - HZ2 TRP 16 lone 3 91 - 3 - HZ2 TRP 48 - HZ2 TRP 16 lone 2 71 - 2 - HZ PHE 10 - HZ2 TRP 16 lone 1 71 - 2 - Peak 5545 from cnoeabs.peaks (7.44, 7.35, 124.14 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: * HZ3 TRP 16 + HH2 TRP 16 OK 100 100 - 100 - 2.4=100 HZ2 TRP 16 + HH2 TRP 16 OK 73 73 - 100 - 2.5=100 H GLY 97 - HH2 TRP 16 lone 7 97 - 7 - 3.0/10296=2, ~2678=1, ~2682=1 HZ2 TRP 60 - HH2 TRP 16 lone 5 88 - 6 - H VAL 25 - HH2 TRP 16 lone 4 99 - 5 - ~659=1 HE22 GLN 89 - HH2 TRP 16 lone 2 99 - 2 - Peak 5546 from cnoeabs.peaks (7.47, 7.35, 124.14 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: * HZ2 TRP 16 + HH2 TRP 16 OK 100 100 - 100 - 2.5=100 HZ3 TRP 16 + HH2 TRP 16 OK 87 87 - 100 - 2.4=100 HZ2 TRP 60 - HH2 TRP 16 lone 7 100 - 7 - H VAL 25 - HH2 TRP 16 lone 5 95 - 5 - ~659=1 HE22 GLN 89 - HH2 TRP 16 lone 2 69 - 2 - Peak 5547 from cnoeabs.peaks (7.35, 7.35, 124.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 16 + HH2 TRP 16 OK 100 100 - 100 Peak 5551 from cnoeabs.peaks (6.60, 6.60, 133.14 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD TYR 39 + QD TYR 39 OK 99 99 - 100 Peak 5552 from cnoeabs.peaks (6.35, 6.60, 133.14 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.99: * QE TYR 39 + QD TYR 39 OK 99 99 - 100 - 2.2=100 HE21 GLN 50 - QD TYR 39 OK 30 90 - 33 - 3.5/5549=8, 1100/3.7=7...(8) Peak 5553 from cnoeabs.peaks (6.60, 6.35, 117.86 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + QE TYR 39 OK 100 100 - 100 - 2.2=100 Peak 5554 from cnoeabs.peaks (6.35, 6.35, 117.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 39 + QE TYR 39 OK 100 100 - 100 Peak 5555 from cnoeabs.peaks (5.03, 7.13, 132.58 ppm; 4.92 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 40 + QD PHE 40 OK 100 100 - 100 - 3.7=100 HA PRO 35 - QD PHE 40 OK 30 93 - 32 - 1133/2.5=6, 3.6/10879=5...(10) HA GLN 27 - QD PHE 40 OK 25 100 - 25 - 1133/2.5=5, 9015/2.2=5...(5) HA LEU 17 - QD PHE 40 OK 24 84 - 29 - 6494/4.6=5, 1133/2.5=5...(9) Peak 5556 from cnoeabs.peaks (2.66, 7.13, 132.58 ppm; 4.53 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PHE 40 + QD PHE 40 OK 100 100 - 100 - 2.5=100 HB3 PHE 10 - QD PHE 40 OK 43 100 - 44 - 1134/2.5=8, 1118/3.7=6...(15) HB3 ASP 65 - QD PHE 40 OK 40 98 - 41 - 1134/2.5=6, 1128=6...(11) HB2 ASP 82 - QD PHE 40 OK 26 95 - 28 - 1134/2.5=4, 1128=4...(10) HG3 GLN 72 - QD PHE 40 OK 19 78 - 24 - 2319/2.2=3, ~2310=2...(10) HE2 LYS 84 - QD PHE 40 poor 8 70 - 11 - HB2 ASN 87 - QD PHE 40 lone 5 78 - 6 - HB3 GLN 81 - QD PHE 40 lone 4 70 - 6 - Peak 5557 from cnoeabs.peaks (3.40, 7.13, 132.58 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 40 + QD PHE 40 OK 100 100 - 100 - 2.5=100 HA ILE 77 - QD PHE 40 OK 44 100 - 44 - 1127/2.5=7, 1119/3.7=6...(14) HB3 TRP 48 - QD PHE 40 OK 25 99 - 25 - ~8621=4, 1127/2.5=4...(8) Peak 5558 from cnoeabs.peaks (7.13, 7.13, 132.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + QD PHE 40 OK 100 100 - 100 Peak 5559 from cnoeabs.peaks (7.07, 7.13, 132.58 ppm; 3.16 A): 2 out of 7 assignments used, quality = 1.00: * QE PHE 40 + QD PHE 40 OK 100 100 - 100 - 2.2=100 HZ PHE 40 + QD PHE 40 OK 54 88 - 61 - 3.8=58, 8.2/10749=3 QD PHE 10 - QD PHE 40 OK 16 84 - 20 - 2.5/5556=3, 10284/3.7=3...(5) QE PHE 99 - QD PHE 40 OK 12 92 - 12 - 5561=2 HE22 GLN 72 - QD PHE 40 lone 6 99 - 6 - 3.5/5556=1 HH2 TRP 48 - QD PHE 40 lone 5 98 - 5 - HD21 ASN 68 - QD PHE 40 lone 5 97 - 5 - Peak 5561 from cnoeabs.peaks (7.13, 7.07, 130.15 ppm; 2.84 A): 2 out of 10 assignments used, quality = 1.00: * QD PHE 40 + QE PHE 40 OK 100 100 - 100 - 2.2=100 HZ PHE 40 + QE PHE 40 OK 61 61 - 100 - 2.2=100 H LYS 98 - QE PHE 40 lone 8 92 - 9 - ~2686=1, 4.9/10769=1 QD PHE 40 - QE PHE 99 poor 8 81 - 10 - 5559=3 H LYS 98 - QE PHE 99 poor 7 70 - 11 - 7881/6.5=2, ~10734=2...(4) HZ PHE 40 - QE PHE 99 lone 3 43 - 7 - HD2 HIS 59 - QE PHE 40 lone 2 100 - 2 - HD1 TRP 16 - QE PHE 40 lone 1 82 - 1 - HD1 TRP 16 - QE PHE 99 lone 1 60 - 1 - HD2 HIS 59 - QE PHE 99 lone 0 81 - 0 - Peak 5562 from cnoeabs.peaks (7.07, 7.07, 130.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 40 + QE PHE 40 OK 100 100 - 100 QE PHE 99 + QE PHE 99 OK 71 71 - 100 Peak 5563 from cnoeabs.peaks (7.09, 7.07, 130.15 ppm; diagonal): 1 out of 1 assignment used, quality = 0.88: QE PHE 40 + QE PHE 40 OK 88 88 - 100 Reference assignment not found: HZ PHE 40 - QE PHE 40 Peak 5565 from cnoeabs.peaks (7.07, 7.09, 128.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: HZ PHE 40 + HZ PHE 40 OK 90 90 - 100 Reference assignment not found: QE PHE 40 - HZ PHE 40 Peak 5566 from cnoeabs.peaks (7.09, 7.09, 128.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 40 + HZ PHE 40 OK 100 100 - 100 Peak 5568 from cnoeabs.peaks (2.38, 6.90, 131.05 ppm; 4.56 A): 2 out of 10 assignments used, quality = 1.00: * HB2 PHE 41 + QD PHE 41 OK 100 100 - 100 - 2.5=100 HB3 LEU 17 + QD PHE 41 OK 62 91 - 68 - 3.0/9228=13, 3.1/11147=8...(21) HG2 GLU 56 - QD PHE 41 OK 20 100 - 20 - 1732/2.2=3, ~1739=3...(10) HG3 GLN 19 - QD PHE 41 OK 13 99 - 13 - ~10406=3, 1158/2.5=1...(5) HG2 GLN 50 - QD PHE 41 OK 11 100 - 12 - 6501/4.5=2, 1142/3.7=2...(5) HG2 GLU 75 - QD PHE 41 lone 8 99 - 8 - 3.0/10926=1, 3.0/10926=1 HB2 PRO 100 - QD PHE 41 lone 6 97 - 6 - HG2 GLU 54 - QD PHE 41 lone 4 63 - 7 - ~11055=2 HB2 GLN 81 - QD PHE 41 lone 4 82 - 5 - HB2 GLU 101 - QD PHE 41 lone 3 79 - 4 - Peak 5569 from cnoeabs.peaks (3.03, 6.90, 131.05 ppm; 5.50 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PHE 41 + QD PHE 41 OK 100 100 - 100 - 2.5=100 HE3 LYS 58 - QD PHE 41 OK 35 87 - 41 - 1151/2.5=6, 1143/3.7=5...(14) HB2 PHE 99 - QD PHE 41 OK 22 100 - 22 - 1151/2.5=4, 1143/3.7=4...(8) HB3 HIS 7 - QD PHE 41 OK 22 96 - 22 - 88/2.2=3, 1151/2.5=3...(11) HB3 ASN 68 - QD PHE 41 OK 16 87 - 19 - 1151/2.5=3, 1.8/9779=3...(7) HB2 ASN 68 - QD PHE 41 OK 16 87 - 19 - 1151/2.5=3, 1.8/9779=3...(7) Peak 5570 from cnoeabs.peaks (6.90, 6.90, 131.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 41 + QD PHE 41 OK 100 100 - 100 Peak 5571 from cnoeabs.peaks (6.97, 6.90, 131.05 ppm; 3.06 A): 1 out of 10 assignments used, quality = 1.00: * QE PHE 41 + QD PHE 41 OK 100 100 - 100 - 2.2=100 H ILE 61 - QD PHE 41 OK 21 100 - 20 - 6790=6, 4.0/8382=3...(8) H ALA 57 - QD PHE 41 lone 5 100 - 5 - H LYS 58 - QD PHE 41 lone 3 59 - 5 - 3.0/10752=2 HD2 HIS 7 - QD PHE 41 lone 3 96 - 3 - HE22 GLN 19 - QD PHE 41 lone 2 67 - 3 - HE21 GLN 72 - QD PHE 41 lone 2 97 - 2 - HZ3 TRP 48 - QD PHE 41 lone 2 73 - 2 - HZ PHE 99 - QD PHE 41 lone 2 59 - 3 - HD22 ASN 108 - QD PHE 41 lone 1 95 - 1 - Peak 5573 from cnoeabs.peaks (6.90, 6.97, 131.04 ppm; 3.17 A): 1 out of 7 assignments used, quality = 1.00: * QD PHE 41 + QE PHE 41 OK 100 100 - 100 - 2.2=100 H LEU 17 - QE PHE 41 OK 17 88 - 19 - ~9228=4, 4.8/10830=3...(8) H TRP 60 - QE PHE 41 OK 15 91 - 17 - 6788=5, 3.6/10443=2...(4) HH2 TRP 80 - QE PHE 41 poor 9 88 - 11 - 2.5/5575=2, 5705/2.2=1 H ASP 65 - QE PHE 41 lone 9 94 - 9 - 4.0/10406=2, 6788=2 HZ PHE 99 - QE PHE 41 lone 2 71 - 3 - HE22 GLN 19 - QE PHE 41 lone 2 63 - 3 - 3.5/10406=1 Peak 5574 from cnoeabs.peaks (6.97, 6.97, 131.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 41 + QE PHE 41 OK 100 100 - 100 Peak 5575 from cnoeabs.peaks (6.83, 6.97, 131.04 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: * HZ PHE 41 + QE PHE 41 OK 100 100 - 100 - 2.2=100 HZ2 TRP 80 - QE PHE 41 OK 12 89 - 14 - ~11124=3, 2.5/5573=3...(6) HD1 TRP 42 - QE PHE 41 lone 6 100 - 6 - 5.9/10405=3, 11152/11151=1 HZ PHE 104 - QE PHE 41 lone 3 80 - 4 - HD21 ASN 71 - QE PHE 41 lone 3 83 - 3 - HD21 ASN 87 - QE PHE 41 lone 1 99 - 1 - Peak 5577 from cnoeabs.peaks (6.97, 6.83, 129.75 ppm; 4.69 A): 2 out of 10 assignments used, quality = 0.95: * QE PHE 41 + HZ PHE 41 OK 94 94 - 100 - 2.2=100 H ILE 61 + HZ PHE 41 OK 16 94 - 17 - 5571/3.8=6, ~1899=3...(6) H ALA 57 - HZ PHE 41 lone 5 93 - 6 - 5571/3.8=1, 6737/5.8=1 HD2 HIS 7 - HZ PHE 41 lone 3 88 - 4 - HD22 ASN 108 - HZ PHE 41 lone 3 87 - 4 - HZ3 TRP 48 - HZ PHE 41 lone 3 64 - 5 - HZ PHE 99 - HZ PHE 41 lone 3 51 - 5 - 3.8/11106=1 HE21 GLN 72 - HZ PHE 41 lone 3 89 - 3 - H LYS 58 - HZ PHE 41 lone 2 51 - 4 - HE22 GLN 19 - HZ PHE 41 lone 2 59 - 3 - Peak 5578 from cnoeabs.peaks (6.83, 6.83, 129.75 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * HZ PHE 41 + HZ PHE 41 OK 94 94 - 100 Peak 5580 from cnoeabs.peaks (3.17, 6.83, 127.11 ppm; 6.00 A): 2 out of 8 assignments used, quality = 1.00: HB3 TRP 42 + HD1 TRP 42 OK 100 100 - 100 - 3.9=100 * HB2 TRP 42 + HD1 TRP 42 OK 100 100 - 100 - 3.9=100 HB3 ASP 46 - HD1 TRP 42 OK 14 100 - 14 - 10715/5.1=5, 1167/4.5=4 HA LYS 52 - HD1 TRP 42 OK 11 95 - 11 - 11065/10717=2...(5) HB3 ASN 85 - HD1 TRP 42 lone 8 95 - 9 - 3.5/10712=3, 1166/4.5=1 HB2 HIS 59 - HD1 TRP 42 lone 5 99 - 5 - HB3 HIS 59 - HD1 TRP 42 lone 5 98 - 5 - HB2 TRP 16 - HD1 TRP 42 lone 3 70 - 5 - 8117/10714=1 Peak 5581 from cnoeabs.peaks (3.17, 6.83, 127.11 ppm; 6.00 A): 2 out of 8 assignments used, quality = 1.00: * HB3 TRP 42 + HD1 TRP 42 OK 100 100 - 100 - 3.9=100 HB2 TRP 42 + HD1 TRP 42 OK 100 100 - 100 - 3.9=100 HB3 ASP 46 - HD1 TRP 42 OK 14 100 - 14 - 10715/5.1=5, 1167/4.5=4 HA LYS 52 - HD1 TRP 42 OK 11 96 - 11 - 11065/10717=2...(5) HB3 ASN 85 - HD1 TRP 42 lone 8 94 - 9 - 3.5/10712=3, 1166/4.5=1 HB2 HIS 59 - HD1 TRP 42 lone 5 99 - 5 - HB3 HIS 59 - HD1 TRP 42 lone 5 98 - 5 - HB2 TRP 16 - HD1 TRP 42 lone 3 71 - 5 - 8117/10714=1 Peak 5582 from cnoeabs.peaks (6.83, 6.83, 127.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 42 + HD1 TRP 42 OK 100 100 - 100 Peak 5588 from cnoeabs.peaks (8.16, 8.16, 120.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 42 + HE3 TRP 42 OK 100 100 - 100 Peak 5589 from cnoeabs.peaks (7.34, 8.16, 120.29 ppm; 5.42 A): 1 out of 12 assignments used, quality = 1.00: * HZ3 TRP 42 + HE3 TRP 42 OK 100 100 - 100 - 2.5=100 HH2 TRP 16 - HE3 TRP 42 OK 24 92 - 27 - ~10811=4, ~11057=4...(8) QE PHE 79 - HE3 TRP 42 OK 23 77 - 30 - 2.2/10805=6, 4.4/2502=5...(12) QD PHE 99 - HE3 TRP 42 OK 22 68 - 32 - 3.0/10410=7, ~10409=6...(10) H ASN 20 - HE3 TRP 42 OK 21 85 - 24 - 3.0/10410=6, ~10409=4...(8) HZ2 TRP 48 - HE3 TRP 42 OK 16 96 - 17 - 2.8/9309=3, 9338/2230=2...(5) HZ PHE 10 - HE3 TRP 42 OK 16 96 - 16 - 3.8/10282=2, 5604/4.3=2...(6) HE3 TRP 80 - HE3 TRP 42 OK 10 68 - 15 - 5.9/7156=4, 10903/5.1=4...(6) HE22 GLN 50 - HE3 TRP 42 lone 7 96 - 7 - 8297/10716=2, ~6605=1 QE PHE 104 - HE3 TRP 42 lone 6 85 - 8 - HE22 GLN 81 - HE3 TRP 42 lone 5 100 - 5 - HE3 TRP 60 - HE3 TRP 42 lone 3 65 - 4 - Peak 5593 from cnoeabs.peaks (8.16, 7.34, 121.96 ppm; 5.19 A): 1 out of 8 assignments used, quality = 1.00: * HE3 TRP 42 + HZ3 TRP 42 OK 100 100 - 100 - 2.5=100 H LEU 70 - HZ3 TRP 42 OK 28 99 - 29 - 4.0/9834=5, 3.0/9833=4...(9) H PHE 79 - HZ3 TRP 42 OK 26 100 - 26 - 4.1/11049=5, 4.1/11093=5...(7) H PHE 10 - HZ3 TRP 42 OK 10 99 - 10 - 11059/2.4=2, ~121=1, 6.5/5596=1 H VAL 29 - HZ3 TRP 42 lone 4 75 - 6 - H VAL 6 - HZ3 TRP 42 lone 4 90 - 4 - H LEU 109 - HZ3 TRP 42 lone 2 63 - 3 - H HIS 111 - HZ3 TRP 42 lone 2 79 - 2 - Peak 5594 from cnoeabs.peaks (7.34, 7.34, 121.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 42 + HZ3 TRP 42 OK 100 100 - 100 Peak 5596 from cnoeabs.peaks (7.28, 7.34, 121.96 ppm; 3.49 A): 1 out of 13 assignments used, quality = 1.00: * HH2 TRP 42 + HZ3 TRP 42 OK 100 100 - 100 - 2.4=100 QD PHE 99 - HZ3 TRP 42 OK 16 84 - 19 - 3.0/10409=3, ~10410=2...(9) H PHE 99 - HZ3 TRP 42 OK 14 94 - 15 - 3.0/10409=4, ~10410=2...(7) HE3 TRP 80 - HZ3 TRP 42 OK 11 84 - 13 - 4.7/10008=2, 5601/4.3=2...(6) QE PHE 79 - HZ3 TRP 42 poor 10 75 - 13 - 4.4/11049=2, 4.4/11093=2...(4) HZ PHE 79 - HZ3 TRP 42 poor 9 84 - 11 - 5.8/11049=2, 5.8/11093=2, 5677=1 QE PHE 10 - HZ3 TRP 42 lone 9 85 - 10 - 5516=2 H ASN 20 - HZ3 TRP 42 poor 7 65 - 10 - 3.0/10409=2, ~10410=2...(4) HH2 TRP 60 - HZ3 TRP 42 lone 4 95 - 5 - HE3 TRP 48 - HZ3 TRP 42 lone 3 100 - 3 - HE3 TRP 60 - HZ3 TRP 42 lone 3 85 - 3 - HE22 GLN 86 - HZ3 TRP 42 lone 2 100 - 2 - QE PHE 104 - HZ3 TRP 42 lone 2 65 - 3 - Peak 5600 from cnoeabs.peaks (7.51, 7.51, 114.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 42 + HZ2 TRP 42 OK 100 100 - 100 Peak 5601 from cnoeabs.peaks (7.28, 7.51, 114.90 ppm; 3.14 A): 1 out of 13 assignments used, quality = 1.00: * HH2 TRP 42 + HZ2 TRP 42 OK 100 100 - 100 - 2.5=100 HE3 TRP 80 - HZ2 TRP 42 OK 14 84 - 17 - ~10723=6, ~10777=4...(5) QD PHE 99 - HZ2 TRP 42 lone 7 84 - 8 - 5596/4.3=1 H PHE 99 - HZ2 TRP 42 lone 5 94 - 5 - 5596/4.3=1 QE PHE 79 - HZ2 TRP 42 lone 5 75 - 6 - HH2 TRP 60 - HZ2 TRP 42 lone 4 95 - 4 - QE PHE 10 - HZ2 TRP 42 lone 4 85 - 4 - HZ PHE 79 - HZ2 TRP 42 lone 4 84 - 4 - HE3 TRP 60 - HZ2 TRP 42 lone 3 85 - 4 - HE3 TRP 48 - HZ2 TRP 42 lone 2 100 - 2 - HE22 GLN 86 - HZ2 TRP 42 lone 2 100 - 2 - QE PHE 104 - HZ2 TRP 42 lone 2 65 - 3 - H ASN 20 - HZ2 TRP 42 lone 1 65 - 2 - Peak 5604 from cnoeabs.peaks (7.34, 7.28, 124.68 ppm; 3.35 A): 1 out of 24 assignments used, quality = 1.00: * HZ3 TRP 42 + HH2 TRP 42 OK 100 100 - 100 - 2.4=100 HE3 TRP 60 - HH2 TRP 60 OK 15 27 - 54 - 4.3=48, 5.3/9583=4...(5) QD PHE 99 - HH2 TRP 42 OK 10 67 - 15 - 2.7/3799=2, 2.7/3792=2...(5) HH2 TRP 16 - HH2 TRP 42 OK 10 91 - 11 - ~10811=1, ~5542=1...(5) QE PHE 79 - HH2 TRP 42 lone 7 77 - 9 - HZ PHE 10 - HH2 TRP 42 lone 7 95 - 7 - 5518=1 HZ PHE 10 - HH2 TRP 60 poor 6 46 - 14 - 5518=3, 3.8/5512=2...(6) H ASN 20 - HH2 TRP 42 lone 6 85 - 7 - ~10409=1, ~10409=1 HE3 TRP 80 - HH2 TRP 42 lone 4 67 - 6 - 2.5/5693=2 HZ2 TRP 48 - HH2 TRP 42 lone 3 95 - 4 - QE PHE 104 - HH2 TRP 42 lone 3 85 - 3 - HZ3 TRP 42 - HH2 TRP 60 lone 2 51 - 5 - 5596=1 HE22 GLN 81 - HH2 TRP 42 lone 2 100 - 2 - HE3 TRP 60 - HH2 TRP 42 lone 2 65 - 3 - HE22 GLN 50 - HH2 TRP 42 lone 1 96 - 1 - HH2 TRP 16 - HH2 TRP 60 lone 1 43 - 3 - QD PHE 99 - HH2 TRP 60 lone 1 28 - 5 - HZ2 TRP 48 - HH2 TRP 60 lone 1 46 - 3 - QE PHE 104 - HH2 TRP 60 lone 1 38 - 3 - QE PHE 79 - HH2 TRP 60 lone 1 33 - 3 - HE22 GLN 81 - HH2 TRP 60 lone 1 51 - 1 - HE22 GLN 50 - HH2 TRP 60 lone 0 46 - 1 - H ASN 20 - HH2 TRP 60 lone 0 38 - 1 - HE3 TRP 80 - HH2 TRP 60 lone 0 28 - 1 - Peak 5605 from cnoeabs.peaks (7.51, 7.28, 124.68 ppm; 3.38 A): 1 out of 10 assignments used, quality = 1.00: * HZ2 TRP 42 + HH2 TRP 42 OK 100 100 - 100 - 2.5=100 H LEU 83 - HH2 TRP 42 lone 9 95 - 9 - 3.0/10695=2, 4.7/10587=2...(4) H ALA 95 - HH2 TRP 42 lone 6 78 - 8 - 2.9/10130=2, 2.9/8521=1 HZ2 TRP 16 - HH2 TRP 42 lone 3 61 - 6 - 2.5/5604=2, 10811/2.4=2 HZ2 TRP 42 - HH2 TRP 60 lone 3 51 - 6 - 5601=1, ~10777=1 H GLU 75 - HH2 TRP 42 lone 2 85 - 2 - H LEU 83 - HH2 TRP 60 lone 1 46 - 3 - HZ2 TRP 16 - HH2 TRP 60 lone 1 25 - 4 - H ALA 95 - HH2 TRP 60 lone 1 34 - 2 - H GLU 75 - HH2 TRP 60 lone 0 38 - 1 - Peak 5606 from cnoeabs.peaks (7.28, 7.28, 124.68 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 42 + HH2 TRP 42 OK 100 100 - 100 HH2 TRP 60 - HH2 TRP 60 OK 45 45 - 100 Peak 5607 from cnoeabs.peaks (6.70, 6.70, 125.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 48 + HD1 TRP 48 OK 100 100 - 100 Peak 5613 from cnoeabs.peaks (7.27, 7.27, 120.40 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 48 + HE3 TRP 48 OK 100 100 - 100 HE3 TRP 60 - HE3 TRP 60 OK 34 34 - 100 Peak 5614 from cnoeabs.peaks (6.94, 7.27, 120.40 ppm; 3.86 A): 1 out of 22 assignments used, quality = 1.00: * HZ3 TRP 48 + HE3 TRP 48 OK 100 100 - 100 - 2.5=100 HZ PHE 99 - HE3 TRP 48 OK 23 100 - 23 - 5629/4.3=4, ~5713=3...(8) H ILE 61 - HE3 TRP 60 OK 13 30 - 44 - 4.3/1884=6, 4.3/1894=6...(14) HD22 ASN 108 - HE3 TRP 48 OK 11 96 - 11 - ~2986=1, ~7334=1...(7) H ILE 61 - HE3 TRP 48 OK 11 71 - 15 - 2.9/9297=3, 4.0/8383=2...(5) HE21 GLN 72 - HE3 TRP 48 OK 10 94 - 11 - 5629/4.3=2, ~5621=2...(4) H LEU 17 - HE3 TRP 48 lone 6 95 - 7 - HZ3 TRP 48 - HE3 TRP 60 poor 6 51 - 11 - 5618=2, 10821/4.2=1, 5618/4.3=1 QE PHE 41 - HE3 TRP 48 lone 3 81 - 4 - HE22 GLN 19 - HE3 TRP 48 lone 3 100 - 3 - HE22 GLN 19 - HE3 TRP 60 lone 2 51 - 4 - H ALA 57 - HE3 TRP 48 lone 2 59 - 4 - QE PHE 41 - HE3 TRP 60 lone 2 35 - 5 - 5573/5.4=1 HZ PHE 99 - HE3 TRP 60 lone 1 50 - 3 - H LEU 17 - HE3 TRP 60 lone 1 45 - 3 - QD PHE 41 - HE3 TRP 48 lone 1 61 - 2 - HD2 HIS 7 - HE3 TRP 48 lone 1 95 - 1 - HE21 GLN 72 - HE3 TRP 60 lone 1 44 - 3 - H ALA 57 - HE3 TRP 60 lone 1 24 - 4 - HD22 ASN 108 - HE3 TRP 60 lone 1 45 - 1 - QD PHE 41 - HE3 TRP 60 lone 1 25 - 2 - 9582/5.3=1 HD2 HIS 7 - HE3 TRP 60 lone 1 45 - 1 - Peak 5618 from cnoeabs.peaks (7.27, 6.94, 121.94 ppm; 4.02 A): 1 out of 11 assignments used, quality = 1.00: * HE3 TRP 48 + HZ3 TRP 48 OK 100 100 - 100 - 2.5=100 QE PHE 10 - HZ3 TRP 48 OK 17 91 - 18 - 2.2/5621=3, 5514/2.4=2...(9) QD PHE 99 - HZ3 TRP 48 OK 15 77 - 19 - 2.2/5713=6, 5709/2.4=4 H PHE 99 - HZ3 TRP 48 OK 14 97 - 14 - 7881/2.4=4, 4.2/9337=3...(4) QE PHE 79 - HZ3 TRP 48 OK 12 68 - 17 - 2.2/10840=4, 4.4/9992=3...(5) HZ PHE 79 - HZ3 TRP 48 OK 12 90 - 13 - 3.8/10840=3, 5.8/9992=2...(5) HH2 TRP 60 - HZ3 TRP 48 OK 10 98 - 10 - 10832/6.6=2, ~5656=1 HE3 TRP 60 - HZ3 TRP 48 poor 9 79 - 11 - 5614=1, 4.2/1898=1...(4) HH2 TRP 42 - HZ3 TRP 48 lone 5 100 - 5 - HE3 TRP 80 - HZ3 TRP 48 lone 5 77 - 6 - 5.3/11124=1 HE22 GLN 86 - HZ3 TRP 48 lone 4 100 - 4 - Peak 5619 from cnoeabs.peaks (6.94, 6.94, 121.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 48 + HZ3 TRP 48 OK 100 100 - 100 Peak 5621 from cnoeabs.peaks (7.08, 6.94, 121.94 ppm; 3.74 A): 1 out of 8 assignments used, quality = 1.00: * HH2 TRP 48 + HZ3 TRP 48 OK 100 100 - 100 - 2.4=100 QE PHE 99 - HZ3 TRP 48 OK 29 77 - 38 - 5713=6, 5626/4.3=3...(15) HE22 GLN 72 - HZ3 TRP 48 OK 15 94 - 16 - 7020=2, ~5629=2, ~5629=2...(9) QD PHE 10 - HZ3 TRP 48 OK 13 65 - 20 - 2.2/5618=3, 2.5/9444=2...(7) HD21 ASN 68 - HZ3 TRP 48 OK 11 87 - 13 - 9784=4, 1.7/9785=4 H LYS 98 - HZ3 TRP 48 poor 10 79 - 12 - 3.8/9337=3, 10142/2.5=3...(5) QE PHE 40 - HZ3 TRP 48 lone 6 98 - 6 - 5713=1 HZ PHE 40 - HZ3 TRP 48 lone 4 99 - 4 - Peak 5624 from cnoeabs.peaks (6.94, 7.32, 114.28 ppm; 6.00 A): 1 out of 11 assignments used, quality = 1.00: * HZ3 TRP 48 + HZ2 TRP 48 OK 100 100 - 100 - 4.3=100 HZ PHE 99 - HZ2 TRP 48 OK 35 100 - 36 - 5629/2.5=8, 2.2/5626=8...(8) H ILE 61 - HZ2 TRP 48 OK 20 71 - 27 - 4.3/11075=5, 4.0/11038=3...(12) HD22 ASN 108 - HZ2 TRP 48 OK 16 96 - 17 - 5629/2.5=3, 3.5/10892=3...(6) H LEU 17 - HZ2 TRP 48 OK 16 95 - 16 - 4.0/8541=3, 5.2/10299=2...(7) HE21 GLN 72 - HZ2 TRP 48 OK 15 94 - 16 - 5629/2.5=4, 1.7/5626=3...(4) HE22 GLN 19 - HZ2 TRP 48 lone 10 100 - 10 - 4.5/531=1, 1.7/6247=1 H ALA 57 - HZ2 TRP 48 poor 6 59 - 10 - 3.6/11075=2, 4.3/10826=1 QE PHE 41 - HZ2 TRP 48 lone 6 81 - 7 - QD PHE 41 - HZ2 TRP 48 lone 4 61 - 7 - HD2 HIS 7 - HZ2 TRP 48 lone 3 95 - 4 - Peak 5625 from cnoeabs.peaks (7.32, 7.32, 114.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 48 + HZ2 TRP 48 OK 100 100 - 100 Peak 5626 from cnoeabs.peaks (7.08, 7.32, 114.28 ppm; 3.26 A): 1 out of 8 assignments used, quality = 1.00: * HH2 TRP 48 + HZ2 TRP 48 OK 100 100 - 100 - 2.5=100 QE PHE 99 - HZ2 TRP 48 OK 21 77 - 27 - 5711=3, 5621/4.3=2...(13) QD PHE 10 - HZ2 TRP 48 poor 8 65 - 12 - 9310/2.8=2, 2.2/5516=2 HE22 GLN 72 - HZ2 TRP 48 lone 8 94 - 8 - ~5629=1, ~5629=1...(4) H LYS 98 - HZ2 TRP 48 lone 7 79 - 9 - 3.8/9336=1 QE PHE 40 - HZ2 TRP 48 lone 6 98 - 6 - 9310/2.8=1 HZ PHE 40 - HZ2 TRP 48 lone 4 99 - 4 - 9310/2.8=1 HD21 ASN 68 - HZ2 TRP 48 lone 4 87 - 5 - 9784/4.3=1 Peak 5629 from cnoeabs.peaks (6.94, 7.08, 124.04 ppm; 3.39 A): 1 out of 11 assignments used, quality = 1.00: * HZ3 TRP 48 + HH2 TRP 48 OK 100 100 - 100 - 2.4=100 HZ PHE 99 - HH2 TRP 48 OK 26 100 - 26 - 5715=4, 3.8/5630=3...(12) HE21 GLN 72 - HH2 TRP 48 OK 13 94 - 14 - 7012=2, ~5621=1, ~5621=1 HD22 ASN 108 - HH2 TRP 48 lone 9 96 - 10 - ~7334=1, ~2986=1 H ILE 61 - HH2 TRP 48 lone 4 71 - 6 - 5624/2.5=1, 4.3/9335=1 H LEU 17 - HH2 TRP 48 lone 4 95 - 4 - QE PHE 41 - HH2 TRP 48 lone 2 80 - 3 - HE22 GLN 19 - HH2 TRP 48 lone 2 100 - 2 - QD PHE 41 - HH2 TRP 48 lone 1 61 - 2 - H ALA 57 - HH2 TRP 48 lone 1 59 - 2 - HD2 HIS 7 - HH2 TRP 48 lone 1 95 - 1 - Peak 5630 from cnoeabs.peaks (7.32, 7.08, 124.04 ppm; 3.23 A): 1 out of 12 assignments used, quality = 1.00: * HZ2 TRP 48 + HH2 TRP 48 OK 100 100 - 100 - 2.5=100 QD PHE 99 - HH2 TRP 48 OK 23 93 - 25 - 5709=4, 3.8/5629=3...(12) HZ PHE 10 - HH2 TRP 48 lone 9 100 - 9 - 2.2/5514=1, ~5618=1, ~5618=1 QE PHE 79 - HH2 TRP 48 lone 8 97 - 8 - ~10840=2 HZ3 TRP 42 - HH2 TRP 48 lone 4 96 - 4 - QE PHE 104 - HH2 TRP 48 lone 4 99 - 4 - HE3 TRP 60 - HH2 TRP 48 lone 3 92 - 4 - HE3 TRP 80 - HH2 TRP 48 lone 2 93 - 3 - HE22 GLN 50 - HH2 TRP 48 lone 2 75 - 3 - HE22 GLN 81 - HH2 TRP 48 lone 2 97 - 2 - H ASN 20 - HH2 TRP 48 lone 2 99 - 2 - HH2 TRP 16 - HH2 TRP 48 lone 1 65 - 1 - Peak 5631 from cnoeabs.peaks (7.08, 7.08, 124.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 48 + HH2 TRP 48 OK 100 100 - 100 Peak 5632 from cnoeabs.peaks (4.21, 7.12, 119.26 ppm; 4.24 A): 1 out of 10 assignments used, quality = 0.88: * HA HIS 59 + HD2 HIS 59 OK 88 100 - 88 - 4.5=82, 1851/3.9=17, 1851/3.9=17 HA ALA 47 - HD2 HIS 59 lone 7 93 - 8 - 2.1/9289=2, 9288=2 HA GLN 72 - HD2 HIS 59 lone 2 75 - 3 - 1856/3.9=1, 1863/3.9=1 HA VAL 102 - HD2 HIS 59 lone 2 71 - 2 - HA ALA 62 - HD2 HIS 59 lone 2 88 - 2 - HA SER 38 - HD2 HIS 59 lone 1 75 - 2 - HB THR 74 - HD2 HIS 59 lone 1 94 - 1 - HA VAL 29 - HD2 HIS 59 lone 1 84 - 1 - HB THR 5 - HD2 HIS 59 lone 1 92 - 1 - HA3 GLY 106 - HD2 HIS 59 lone 1 85 - 1 - Peak 5633 from cnoeabs.peaks (3.18, 7.12, 119.26 ppm; 4.06 A): 2 out of 7 assignments used, quality = 1.00: * HB2 HIS 59 + HD2 HIS 59 OK 100 100 - 100 - 3.9=100 HB3 HIS 59 + HD2 HIS 59 OK 100 100 - 100 - 3.9=100 HB3 ASP 46 - HD2 HIS 59 lone 1 98 - 1 - HB2 TRP 42 - HD2 HIS 59 lone 1 99 - 1 - HB3 TRP 42 - HD2 HIS 59 lone 1 99 - 1 - HA LYS 52 - HD2 HIS 59 lone 1 82 - 1 - HB3 ASN 85 - HD2 HIS 59 lone 1 100 - 1 - Peak 5634 from cnoeabs.peaks (3.18, 7.12, 119.26 ppm; 4.06 A): 2 out of 7 assignments used, quality = 1.00: * HB3 HIS 59 + HD2 HIS 59 OK 100 100 - 100 - 3.9=100 HB2 HIS 59 + HD2 HIS 59 OK 100 100 - 100 - 3.9=100 HB3 ASP 46 - HD2 HIS 59 lone 1 96 - 1 - HB2 TRP 42 - HD2 HIS 59 lone 1 98 - 1 - HB3 TRP 42 - HD2 HIS 59 lone 1 98 - 1 - HA LYS 52 - HD2 HIS 59 lone 1 79 - 1 - HB3 ASN 85 - HD2 HIS 59 lone 1 100 - 1 - Peak 5635 from cnoeabs.peaks (7.12, 7.12, 119.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 59 + HD2 HIS 59 OK 100 100 - 100 Peak 5639 from cnoeabs.peaks (4.51, 7.19, 127.30 ppm; 5.10 A): 1 out of 11 assignments used, quality = 1.00: * HA TRP 60 + HD1 TRP 60 OK 100 100 - 100 - 4.5=100 HA GLN 19 - HD1 TRP 60 OK 20 97 - 21 - 3141/3.9=12, 1890/3.9=4...(4) HA ASP 65 - HD1 TRP 60 OK 18 63 - 28 - 3.0/9579=7, ~10270=6...(8) HA ASN 68 - HD1 TRP 60 OK 17 100 - 17 - 2148/3.9=5, 1890/3.9=4...(6) HA GLN 89 - HD1 TRP 60 OK 11 100 - 11 - 1890/3.9=2, 1880/3.9=2, 1873=1 HA LYS 88 - HD1 TRP 60 lone 7 98 - 7 - ~9596=1, 3.0/10779=1 HA PRO 100 - HD1 TRP 60 lone 6 99 - 6 - 3.6/10177=2 HA ALA 45 - HD1 TRP 60 lone 6 100 - 6 - HA TYR 39 - HD1 TRP 60 lone 5 97 - 5 - HA SER 4 - HD1 TRP 60 lone 2 93 - 2 - HA SER 107 - HD1 TRP 60 lone 2 79 - 2 - Peak 5640 from cnoeabs.peaks (2.97, 7.19, 127.30 ppm; 4.32 A): 1 out of 14 assignments used, quality = 1.00: * HB2 TRP 60 + HD1 TRP 60 OK 100 100 - 100 - 3.9=100 HE3 LYS 58 - HD1 TRP 60 OK 44 65 - 68 - ~10758=14, ~10759=12...(16) HB3 PHE 104 - HD1 TRP 60 OK 12 73 - 17 - 4.4/5723=2, 1891/3.9=2...(9) HB2 PHE 104 - HD1 TRP 60 OK 12 69 - 17 - 4.4/5723=2, 5.8/5726=2...(9) HB2 ASN 71 - HD1 TRP 60 lone 9 90 - 10 - 2255/4.5=4, 1891/3.9=3 HE2 LYS 31 - HD1 TRP 60 lone 7 84 - 9 - ~10757=3, 3.9/10779=2, ~9594=1 HE3 LYS 31 - HD1 TRP 60 lone 7 84 - 9 - ~10757=3, 3.9/10779=2, ~9594=1 HD3 ARG 44 - HD1 TRP 60 lone 7 100 - 7 - HD2 ARG 44 - HD1 TRP 60 lone 7 100 - 7 - HB2 ASN 68 - HD1 TRP 60 lone 6 65 - 10 - 3.0/5639=2, 1891/3.9=2...(5) HB3 ASN 68 - HD1 TRP 60 lone 6 65 - 10 - 3.0/5639=2, 1891/3.9=2...(5) HE2 LYS 52 - HD1 TRP 60 lone 6 90 - 7 - ~9598=2 HB3 ASP 82 - HD1 TRP 60 lone 3 82 - 3 - HB3 HIS 111 - HD1 TRP 60 lone 1 93 - 1 - Peak 5641 from cnoeabs.peaks (3.58, 7.19, 127.30 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TRP 60 + HD1 TRP 60 OK 100 100 - 100 - 3.9=100 HA ILE 67 - HD1 TRP 60 OK 18 97 - 19 - 1882/3.9=4, 1872/4.5=4...(6) HA TRP 48 - HD1 TRP 60 OK 13 100 - 13 - 1882/3.9=3, 9593/2.6=2...(5) HA GLU 56 - HD1 TRP 60 poor 8 73 - 11 - 3.6/9578=3, 9593/2.6=2...(4) HA THR 74 - HD1 TRP 60 lone 4 73 - 5 - HA2 GLY 30 - HD1 TRP 60 lone 1 65 - 2 - Peak 5642 from cnoeabs.peaks (7.19, 7.19, 127.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 60 + HD1 TRP 60 OK 100 100 - 100 Peak 5648 from cnoeabs.peaks (7.30, 7.30, 120.80 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 60 + HE3 TRP 60 OK 100 100 - 100 HE3 TRP 48 - HE3 TRP 48 OK 36 36 - 100 Peak 5649 from cnoeabs.peaks (7.22, 7.30, 120.80 ppm; 3.32 A): 1 out of 16 assignments used, quality = 1.00: * HZ3 TRP 60 + HE3 TRP 60 OK 100 100 - 100 - 2.5=100 HD1 TRP 60 - HE3 TRP 60 OK 41 79 - 52 - 5.1=28, 3.9/1884=7...(9) HH2 TRP 60 - HE3 TRP 60 OK 38 70 - 55 - 4.3=47, 5.0/9583=3...(7) HZ3 TRP 80 - HE3 TRP 60 OK 20 99 - 20 - 5693=3, 2.4/5703=2...(9) QE PHE 10 - HE3 TRP 60 OK 12 84 - 14 - 5516=3, 5656/2.5=2...(6) H PHE 99 - HE3 TRP 60 lone 5 71 - 7 - HZ3 TRP 60 - HE3 TRP 48 lone 5 52 - 9 - 10833/5.1=2, 5656=1 H PHE 99 - HE3 TRP 48 lone 3 31 - 9 - 3.6/10143=1, 4.2/10145=1...(4) QE PHE 10 - HE3 TRP 48 lone 3 38 - 7 - ~5621=1 HZ PHE 79 - HE3 TRP 60 lone 2 85 - 3 - HD21 ASN 85 - HE3 TRP 60 lone 2 97 - 2 - HD1 TRP 60 - HE3 TRP 48 lone 2 35 - 6 - 3.9/1894=1 HZ3 TRP 80 - HE3 TRP 48 lone 2 51 - 4 - HZ PHE 79 - HE3 TRP 48 lone 2 39 - 4 - HH2 TRP 60 - HE3 TRP 48 lone 1 30 - 4 - 10832/5.1=1 HD21 ASN 85 - HE3 TRP 48 lone 0 48 - 1 - Peak 5654 from cnoeabs.peaks (7.22, 7.22, 122.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 60 + HZ3 TRP 60 OK 100 100 - 100 Peak 5655 from cnoeabs.peaks (7.46, 7.22, 122.45 ppm; 5.39 A): 1 out of 6 assignments used, quality = 1.00: * HZ2 TRP 60 + HZ3 TRP 60 OK 100 100 - 100 - 4.3=100 HE22 GLN 89 - HZ3 TRP 60 OK 14 77 - 18 - ~11083=5, 1.7/10833=4...(5) H VAL 25 - HZ3 TRP 60 OK 10 97 - 11 - 5665/2.4=3, 8643/5.9=2...(4) HZ2 TRP 16 - HZ3 TRP 60 lone 9 99 - 9 - 5665/2.4=2, 8643/5.9=2 HZ3 TRP 16 - HZ3 TRP 60 lone 6 91 - 6 - 5665/2.4=2, 8643/5.9=1 H GLY 97 - HZ3 TRP 60 lone 5 65 - 8 - 10141/2.4=3 Peak 5656 from cnoeabs.peaks (7.26, 7.22, 122.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.61: HZ3 TRP 60 + HZ3 TRP 60 OK 61 61 - 100 Reference assignment not found: HH2 TRP 60 - HZ3 TRP 60 Peak 5660 from cnoeabs.peaks (7.46, 7.46, 114.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 60 + HZ2 TRP 60 OK 100 100 - 100 Peak 5661 from cnoeabs.peaks (7.26, 7.46, 114.23 ppm; 2.99 A): 1 out of 8 assignments used, quality = 1.00: * HH2 TRP 60 + HZ2 TRP 60 OK 100 100 - 100 - 2.5=100 HZ3 TRP 60 - HZ2 TRP 60 OK 26 61 - 42 - 4.3=35, 6.6/11082=3...(5) QE PHE 10 - HZ2 TRP 60 OK 15 99 - 15 - 5656/4.3=2, 8240/8239=2...(8) H PHE 99 - HZ2 TRP 60 lone 6 100 - 6 - 4.2/9606=1 HE3 TRP 48 - HZ2 TRP 60 lone 4 97 - 4 - HH2 TRP 42 - HZ2 TRP 60 lone 3 94 - 3 - HE22 GLN 86 - HZ2 TRP 60 lone 2 97 - 2 - HZ PHE 79 - HZ2 TRP 60 lone 2 99 - 2 - Peak 5664 from cnoeabs.peaks (7.22, 7.26, 125.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.70: HH2 TRP 60 + HH2 TRP 60 OK 70 70 - 100 Reference assignment not found: HZ3 TRP 60 - HH2 TRP 60 Peak 5665 from cnoeabs.peaks (7.46, 7.26, 125.17 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: * HZ2 TRP 60 + HH2 TRP 60 OK 100 100 - 100 - 2.5=100 H VAL 25 - HH2 TRP 60 lone 8 98 - 8 - 4.0/8967=2, 8239/8240=2...(4) HZ2 TRP 16 - HH2 TRP 60 lone 6 99 - 6 - HE22 GLN 89 - HH2 TRP 60 lone 5 77 - 6 - 1.7/11083=2, 5655/2.4=1 HZ3 TRP 16 - HH2 TRP 60 lone 5 92 - 5 - H GLY 97 - HH2 TRP 60 lone 4 65 - 6 - 4.5/10142=2, 10141=1 Peak 5666 from cnoeabs.peaks (7.26, 7.26, 125.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 60 + HH2 TRP 60 OK 100 100 - 100 Peak 5667 from cnoeabs.peaks (4.74, 7.68, 132.28 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: * HA PHE 79 + QD PHE 79 OK 100 100 - 100 - 3.7=100 HA TRP 16 + QD PHE 79 OK 46 77 - 60 - 2503/2.4=12, 2512/2.4=12...(14) HA LEU 36 - QD PHE 79 poor 9 85 - 11 - 2512/2.4=3, 2503/2.4=3...(4) Peak 5668 from cnoeabs.peaks (3.79, 7.68, 132.28 ppm; 4.51 A): 3 out of 11 assignments used, quality = 1.00: * HB2 PHE 79 + QD PHE 79 OK 100 100 - 100 - 2.4=100 HA TRP 80 + QD PHE 79 OK 73 94 - 78 - 10006=15, 2.9/7160=14...(27) HB3 TRP 16 + QD PHE 79 OK 63 98 - 65 - 437=14, 3.0/5667=9...(17) HA LYS 84 - QD PHE 79 OK 40 95 - 43 - 3205=4, ~2506=4...(19) HA LYS 98 - QD PHE 79 OK 25 89 - 28 - 4.9/10700=4, 10143/2.2=2...(15) HA3 GLY 97 - QD PHE 79 OK 18 90 - 19 - 2683/2.4=3, 1.8/5669=3...(7) HA ALA 73 - QD PHE 79 OK 18 89 - 20 - 9903/10837=3, ~2329=2...(9) HB2 SER 105 - QD PHE 79 OK 11 89 - 12 - 3.9/10806=3, 2513/2.4=1 HB3 SER 105 - QD PHE 79 OK 11 88 - 12 - 3.9/10806=3, 2513/2.4=1 HD3 PRO 35 - QD PHE 79 OK 10 61 - 16 - 1.8/5669=2, 2513/2.4=1, ~2505=1 HA ARG 44 - QD PHE 79 lone 6 92 - 7 - ~6531=1 Peak 5669 from cnoeabs.peaks (3.67, 7.68, 132.28 ppm; 5.13 A): 2 out of 11 assignments used, quality = 1.00: * HB3 PHE 79 + QD PHE 79 OK 100 100 - 100 - 2.4=100 HA LEU 83 + QD PHE 79 OK 71 92 - 77 - 3.8/10839=19...(20) HB3 SER 38 - QD PHE 79 OK 24 69 - 35 - 1.8/10834=5, 1094=4...(15) HA2 GLY 97 - QD PHE 79 OK 24 100 - 23 - 2505/2.4=4, ~2683=3...(11) HA GLN 50 - QD PHE 79 OK 23 73 - 32 - 3.0/6596=4, 1397=4...(12) HB3 SER 9 - QD PHE 79 OK 18 94 - 19 - 4.3/10805=3, 7146/4.6=2...(7) HA GLN 96 - QD PHE 79 OK 18 79 - 23 - 4.8/10838=12...(3) HB2 SER 9 - QD PHE 79 OK 18 92 - 19 - 4.3/10805=3, 7146/4.6=2...(7) HD2 PRO 35 - QD PHE 79 OK 17 79 - 20 - 2505/2.4=2, 1.8/5668=1...(6) HA GLU 63 - QD PHE 79 OK 16 99 - 16 - 3.6/10806=2, 2505/2.4=2...(7) HB3 SER 34 - QD PHE 79 OK 11 97 - 11 - 2505/2.4=1, 7159/4.5=1 Peak 5670 from cnoeabs.peaks (7.68, 7.68, 132.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 79 + QD PHE 79 OK 100 100 - 100 Peak 5671 from cnoeabs.peaks (7.31, 7.68, 132.28 ppm; 3.57 A): 2 out of 13 assignments used, quality = 1.00: * QE PHE 79 + QD PHE 79 OK 100 100 - 100 - 2.2=100 QD PHE 99 + QD PHE 79 OK 56 100 - 57 - 10846=16, 2.2/10841=9...(19) QE PHE 104 - QD PHE 79 OK 36 100 - 37 - 5673=6, ~5723=3, ~5721=3...(14) HE3 TRP 80 - QD PHE 79 OK 16 100 - 16 - 4.7/10006=4, 5.9/7160=4 HZ3 TRP 42 - QD PHE 79 OK 12 79 - 15 - 2.5/10805=2, ~2502=2...(5) HZ2 TRP 48 - QD PHE 79 OK 12 97 - 12 - 4.3/10840=2, 2.5/10841=2 HZ PHE 10 - QD PHE 79 OK 12 97 - 12 - 3.8/10841=3, 5518/3.8=1...(5) HH2 TRP 42 - QD PHE 79 OK 11 75 - 15 - ~11049=2, ~11093=2...(5) HE3 TRP 48 - QD PHE 79 poor 9 67 - 14 - 2.5/10840=3, ~9992=2...(5) HE22 GLN 81 - QD PHE 79 lone 6 84 - 7 - ~11094=2, 1.7/10841=2 H ASN 20 - QD PHE 79 lone 4 100 - 4 - 7167/4.5=1 HE22 GLN 86 - QD PHE 79 lone 4 67 - 6 - 10049/10839=1 HE3 TRP 60 - QD PHE 79 lone 3 99 - 3 - Peak 5673 from cnoeabs.peaks (7.68, 7.31, 131.10 ppm; 3.70 A): 1 out of 14 assignments used, quality = 1.00: * QD PHE 79 + QE PHE 79 OK 100 100 - 100 - 2.2=100 QD PHE 79 - QE PHE 104 OK 35 92 - 38 - 5671=6, ~5723=3...(13) HE3 TRP 16 - QE PHE 79 OK 24 100 - 24 - 4.2/8838=4, ~5534=3...(8) H LYS 84 - QE PHE 79 OK 21 85 - 25 - 4.9/10584=5, 4.9/10510=4...(9) H LEU 51 - QE PHE 79 OK 13 98 - 13 - 2506/4.4=1, 2515/4.4=1...(5) HE3 TRP 16 - QE PHE 104 OK 13 92 - 14 - 11270/2.2=3, 4.2/8838=3...(4) H VAL 69 - QE PHE 79 OK 11 100 - 11 - ~2166=1, 2515/4.4=1...(5) H LEU 51 - QE PHE 104 lone 5 88 - 6 - H VAL 69 - QE PHE 104 lone 5 92 - 5 - 10924/2.2=1 H LYS 84 - QE PHE 104 lone 5 73 - 6 - H TYR 39 - QE PHE 79 lone 4 81 - 5 - H GLU 94 - QE PHE 79 lone 3 63 - 4 - H GLU 94 - QE PHE 104 lone 3 53 - 5 - H TYR 39 - QE PHE 104 lone 1 69 - 1 - Peak 5674 from cnoeabs.peaks (7.31, 7.31, 131.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 79 + QE PHE 79 OK 100 100 - 100 QE PHE 104 + QE PHE 104 OK 91 91 - 100 Peak 5675 from cnoeabs.peaks (7.25, 7.31, 131.10 ppm; 2.71 A): 1 out of 18 assignments used, quality = 1.00: * HZ PHE 79 + QE PHE 79 OK 100 100 - 100 - 2.2=100 H PHE 99 - QE PHE 104 OK 17 91 - 19 - ~11117=3, 3.0/3789=2...(8) H PHE 99 - QE PHE 79 OK 12 100 - 12 - 3.0/3789=2, 3.3/11123=2 HZ PHE 79 - QE PHE 104 OK 12 92 - 13 - ~5723=2, 3.8/5673=2...(8) QE PHE 10 - QE PHE 79 lone 7 100 - 7 - ~10841=1, ~11098=1 HE3 TRP 48 - QE PHE 79 lone 5 91 - 5 - ~10840=1 HH2 TRP 42 - QE PHE 79 lone 4 85 - 5 - HZ3 TRP 80 - QE PHE 79 lone 4 67 - 6 - HZ3 TRP 80 - QE PHE 104 lone 3 57 - 6 - HZ3 TRP 60 - QE PHE 104 lone 3 64 - 5 - HE22 GLN 86 - QE PHE 79 lone 2 91 - 3 - QE PHE 10 - QE PHE 104 lone 2 92 - 2 - HH2 TRP 60 - QE PHE 104 lone 2 91 - 2 - HH2 TRP 60 - QE PHE 79 lone 2 100 - 2 - HH2 TRP 42 - QE PHE 104 lone 2 73 - 2 - HZ3 TRP 60 - QE PHE 79 lone 1 75 - 2 - HE3 TRP 48 - QE PHE 104 lone 1 79 - 2 - HE22 GLN 86 - QE PHE 104 lone 1 79 - 1 - Peak 5677 from cnoeabs.peaks (7.31, 7.25, 130.43 ppm; 3.24 A): 1 out of 13 assignments used, quality = 1.00: * QE PHE 79 + HZ PHE 79 OK 100 100 - 100 - 2.2=100 QD PHE 99 - HZ PHE 79 OK 27 100 - 27 - 10846/3.8=7, 2.7/3799=3...(13) QE PHE 104 - HZ PHE 79 OK 19 100 - 20 - ~5723=3, 5673/3.8=2...(9) HZ PHE 10 - HZ PHE 79 lone 6 97 - 6 - 5518=2, 3.8/5512=1 HZ3 TRP 42 - HZ PHE 79 lone 6 79 - 7 - 5596=1, 5596/2.2=1 HH2 TRP 42 - HZ PHE 79 lone 5 75 - 7 - 2.4/5596=1, 5604/2.2=1 HZ2 TRP 48 - HZ PHE 79 lone 4 97 - 4 - HE3 TRP 80 - HZ PHE 79 lone 4 100 - 4 - HE3 TRP 48 - HZ PHE 79 lone 3 67 - 4 - 2.5/5618=1 HE3 TRP 60 - HZ PHE 79 lone 2 100 - 2 - HE22 GLN 81 - HZ PHE 79 lone 2 84 - 3 - HE22 GLN 86 - HZ PHE 79 lone 2 67 - 3 - H ASN 20 - HZ PHE 79 lone 1 100 - 1 - Peak 5678 from cnoeabs.peaks (7.25, 7.25, 130.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 79 + HZ PHE 79 OK 100 100 - 100 Peak 5688 from cnoeabs.peaks (7.30, 7.30, 119.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 80 + HE3 TRP 80 OK 100 100 - 100 Peak 5693 from cnoeabs.peaks (7.30, 7.22, 121.83 ppm; 3.88 A): 1 out of 13 assignments used, quality = 1.00: * HE3 TRP 80 + HZ3 TRP 80 OK 100 100 - 100 - 2.5=100 H ASN 20 - HZ3 TRP 80 OK 35 99 - 36 - 8114/4.3=14, 8861/5.9=8...(7) HE3 TRP 60 - HZ3 TRP 80 OK 31 100 - 31 - 5649=6, 4.2/1883=3...(11) QD PHE 99 - HZ3 TRP 80 OK 31 100 - 31 - 10845/2.4=8, ~10726=4...(12) HH2 TRP 42 - HZ3 TRP 80 OK 22 87 - 25 - 5.0/10723=11...(7) QE PHE 104 - HZ3 TRP 80 OK 16 99 - 17 - 2.2/5696=3, 5725/2.4=2...(4) QE PHE 79 - HZ3 TRP 80 OK 16 100 - 16 - 5725/2.4=2, 10842/6.4=1...(8) HZ3 TRP 42 - HZ3 TRP 80 OK 13 65 - 20 - 5.9/10723=9, 6.6/10712=4 HZ PHE 10 - HZ3 TRP 80 poor 10 92 - 10 - 5518=1 HE22 GLN 81 - HZ3 TRP 80 poor 9 71 - 13 - 3.5/10650=5, 5.9/10661=4 HZ2 TRP 48 - HZ3 TRP 80 lone 6 92 - 7 - ~11291=1 HE22 GLN 86 - HZ3 TRP 80 lone 5 81 - 6 - ~11240=3 HE3 TRP 48 - HZ3 TRP 80 lone 4 81 - 5 - Peak 5694 from cnoeabs.peaks (7.22, 7.22, 121.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 80 + HZ3 TRP 80 OK 100 100 - 100 Peak 5695 from cnoeabs.peaks (6.81, 7.22, 121.83 ppm; 5.09 A): 2 out of 5 assignments used, quality = 1.00: * HZ2 TRP 80 + HZ3 TRP 80 OK 100 100 - 100 - 4.3=100 HD1 TRP 42 + HZ3 TRP 80 OK 55 94 - 58 - 2.6/10723=27, 10712=19...(10) HZ PHE 41 - HZ3 TRP 80 OK 12 90 - 14 - 5705/2.4=3, 3.8/5696=2...(5) HD21 ASN 71 - HZ3 TRP 80 lone 7 100 - 6 - 5705/2.4=2, 10903/2.5=1 HD21 ASN 87 - HZ3 TRP 80 lone 4 98 - 4 - 5705/2.4=1 Peak 5696 from cnoeabs.peaks (6.88, 7.22, 121.83 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: * HH2 TRP 80 + HZ3 TRP 80 OK 100 100 - 100 - 2.4=100 H TRP 60 - HZ3 TRP 80 OK 40 100 - 40 - 6783=6, 3.0/1873=6...(10) HZ PHE 104 - HZ3 TRP 80 OK 17 93 - 19 - 2.2/5693=2, ~5725=2...(9) QD PHE 41 - HZ3 TRP 80 OK 12 87 - 13 - ~5573=2, ~5573=2...(7) H ASP 65 - HZ3 TRP 80 lone 9 100 - 9 - ~2003=1, 5701/4.3=1 Peak 5698 from cnoeabs.peaks (7.30, 6.81, 114.33 ppm; 4.51 A): 3 out of 13 assignments used, quality = 0.95: * HE3 TRP 80 + HZ2 TRP 80 OK 76 100 - 76 - 5.0=74, 2524/7.7=3...(4) H ASN 20 + HZ2 TRP 80 OK 65 98 - 67 - 8114=29, 8861/2.8=22...(11) QD PHE 99 + HZ2 TRP 80 OK 43 100 - 43 - 10845/2.5=10...(13) HE3 TRP 60 - HZ2 TRP 80 OK 36 100 - 37 - 4.9/10513=10, 2.5/5699=5...(9) QE PHE 79 - HZ2 TRP 80 OK 17 100 - 17 - 5725/2.5=2, 10842/6.5=2...(10) QE PHE 104 - HZ2 TRP 80 OK 16 98 - 17 - 2.2/5701=3, 5725/2.5=3...(5) HH2 TRP 42 - HZ2 TRP 80 OK 14 86 - 16 - 5.0/10269=4, 5693/4.3=2...(4) HZ PHE 10 - HZ2 TRP 80 poor 10 91 - 11 - ~5704=1, ~5704=1...(4) HZ3 TRP 42 - HZ2 TRP 80 poor 9 65 - 14 - 5.9/10269=4, 6.9/10782=3 HE22 GLN 81 - HZ2 TRP 80 poor 7 71 - 10 - 3.5/10902=3, 8114=2, 8861/2.8=2 HE3 TRP 48 - HZ2 TRP 80 lone 6 80 - 8 - ~11124=1, 4.2/10902=1 HZ2 TRP 48 - HZ2 TRP 80 lone 6 91 - 7 - HE22 GLN 86 - HZ2 TRP 80 lone 3 80 - 4 - Peak 5699 from cnoeabs.peaks (7.22, 6.81, 114.33 ppm; 5.28 A): 1 out of 6 assignments used, quality = 1.00: * HZ3 TRP 80 + HZ2 TRP 80 OK 100 100 - 100 - 4.3=100 HZ3 TRP 60 - HZ2 TRP 80 OK 35 100 - 35 - 5704/2.5=8, 7.1/10513=8...(9) HD1 TRP 60 - HZ2 TRP 80 OK 32 90 - 35 - 4.5/10513=15, 9579/2.5=9...(5) HZ PHE 79 - HZ2 TRP 80 OK 11 71 - 15 - 2.2/5698=2, ~5725=2...(7) QE PHE 10 - HZ2 TRP 80 poor 8 69 - 12 - 5704/2.5=2, 2.2/5698=1...(5) HD21 ASN 85 - HZ2 TRP 80 lone 3 100 - 3 - Peak 5700 from cnoeabs.peaks (6.81, 6.81, 114.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 80 + HZ2 TRP 80 OK 100 100 - 100 Peak 5701 from cnoeabs.peaks (6.88, 6.81, 114.33 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: * HH2 TRP 80 + HZ2 TRP 80 OK 100 100 - 100 - 2.5=100 H TRP 60 - HZ2 TRP 80 OK 25 100 - 25 - 3.0/10454=10, ~10514=6...(7) HZ PHE 104 - HZ2 TRP 80 lone 9 92 - 10 - 5696/4.3=1, ~5725=1...(4) QD PHE 41 - HZ2 TRP 80 lone 8 86 - 9 - 2.2/5575=2, 11124/2.8=1, ~5573=1 H ASP 65 - HZ2 TRP 80 lone 4 100 - 4 - ~10514=1 Peak 5703 from cnoeabs.peaks (7.30, 6.88, 124.11 ppm; 4.71 A): 4 out of 13 assignments used, quality = 1.00: * HE3 TRP 80 + HH2 TRP 80 OK 100 100 - 100 - 4.3=100 H ASN 20 + HH2 TRP 80 OK 63 98 - 65 - 8114/2.5=29, 8861/5.0=16...(10) HE3 TRP 60 + HH2 TRP 80 OK 49 100 - 49 - 2.5/5704=7, 4.2/1889=7...(12) QD PHE 99 + HH2 TRP 80 OK 49 100 - 49 - 10845=12, 3.0/10726=8...(13) QE PHE 104 - HH2 TRP 80 OK 26 98 - 27 - 5725=4, 2.2/5722=3...(9) QE PHE 79 - HH2 TRP 80 OK 20 100 - 20 - 5725=3, 5693/2.4=2...(10) HH2 TRP 42 - HH2 TRP 80 OK 14 87 - 16 - 6.6/5705=3, 5693/2.4=3...(6) HZ PHE 10 - HH2 TRP 80 OK 14 92 - 15 - 2.2/5704=2, 5693/2.4=1...(4) HZ3 TRP 42 - HH2 TRP 80 OK 11 65 - 17 - 6.6/5705=3, 5693/2.4=2...(7) HE22 GLN 81 - HH2 TRP 80 poor 9 71 - 13 - 3.5/10907=4, 5.9/10515=3...(5) HZ2 TRP 48 - HH2 TRP 80 lone 9 92 - 10 - HE3 TRP 48 - HH2 TRP 80 lone 8 81 - 9 - 4.2/10907=1, 4.7/11241=1 HE22 GLN 86 - HH2 TRP 80 lone 4 81 - 5 - 10032/10906=1 Peak 5704 from cnoeabs.peaks (7.22, 6.88, 124.11 ppm; 4.48 A): 1 out of 6 assignments used, quality = 1.00: * HZ3 TRP 80 + HH2 TRP 80 OK 100 100 - 100 - 2.4=100 HZ3 TRP 60 - HH2 TRP 80 OK 38 100 - 38 - 5699/2.5=5, 2.5/5703=4...(15) HD1 TRP 60 - HH2 TRP 80 OK 36 91 - 40 - 9579=9, 3.9/1879=7...(8) QE PHE 10 - HH2 TRP 80 OK 11 69 - 15 - 2.2/5703=1, 4.4/11242=1 HZ PHE 79 - HH2 TRP 80 poor 9 71 - 13 - 2.2/5725=2, 5699/2.5=2...(6) HD21 ASN 85 - HH2 TRP 80 lone 3 100 - 3 - Peak 5705 from cnoeabs.peaks (6.81, 6.88, 124.11 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: * HZ2 TRP 80 + HH2 TRP 80 OK 100 100 - 100 - 2.5=100 HD1 TRP 42 - HH2 TRP 80 OK 24 94 - 26 - ~10723=8, 10712/2.4=6...(7) HZ PHE 41 - HH2 TRP 80 lone 8 90 - 9 - 2.2/5573=2, ~5575=1...(4) HD21 ASN 71 - HH2 TRP 80 lone 4 100 - 4 - HD21 ASN 87 - HH2 TRP 80 lone 3 98 - 3 - Peak 5706 from cnoeabs.peaks (6.88, 6.88, 124.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 80 + HH2 TRP 80 OK 100 100 - 100 Peak 5707 from cnoeabs.peaks (5.11, 7.31, 132.56 ppm; 4.49 A): 3 out of 4 assignments used, quality = 1.00: * HA PHE 99 + QD PHE 99 OK 100 100 - 100 - 3.0=100 HA ASN 20 + QD PHE 99 OK 60 100 - 60 - 550=9, 3800/2.7=9...(18) HA VAL 25 + QD PHE 99 OK 57 100 - 57 - 3800/2.7=8, 3793/2.7=7...(23) HA ASP 46 - QD PHE 99 OK 13 87 - 15 - 3800/2.7=2, 550=2...(6) Peak 5708 from cnoeabs.peaks (7.31, 7.31, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD PHE 99 + QD PHE 99 OK 99 99 - 100 Peak 5709 from cnoeabs.peaks (7.05, 7.31, 132.56 ppm; 3.64 A): 1 out of 8 assignments used, quality = 0.99: * QE PHE 99 + QD PHE 99 OK 99 99 - 100 - 2.2=100 HH2 TRP 48 - QD PHE 99 OK 28 85 - 33 - 5630=7, 5629/3.8=3...(12) QD PHE 10 - QD PHE 99 OK 28 98 - 29 - 2.2/5516=4, ~5514=3...(11) HD21 ASN 68 - QD PHE 99 OK 18 100 - 18 - 9784/3.8=5, 3.5/10157=3...(5) HE22 GLN 72 - QD PHE 99 OK 13 99 - 13 - 5715/3.8=2, ~5713=2...(6) QE PHE 40 - QD PHE 99 OK 12 97 - 13 - 5711=2, ~5559=1, ~5559=1...(5) HE21 GLN 81 - QD PHE 99 OK 10 81 - 13 - 10968=2, 3.5/10639=1, ~10969=1 HZ PHE 40 - QD PHE 99 lone 3 62 - 5 - 2.2/5711=1 Peak 5711 from cnoeabs.peaks (7.31, 7.05, 130.40 ppm; 3.39 A): 1 out of 26 assignments used, quality = 0.99: * QD PHE 99 + QE PHE 99 OK 99 99 - 100 - 2.2=100 QE PHE 79 - QE PHE 99 OK 43 100 - 43 - 2.2/10841=8, ~10846=6...(15) QE PHE 104 - QE PHE 99 OK 31 100 - 32 - ~10845=7, ~11106=6...(10) HZ2 TRP 48 - QE PHE 99 OK 30 98 - 31 - 5626=6, 4.3/5713=3...(13) H ASN 20 - QE PHE 99 OK 19 100 - 19 - 6240/4.5=4, ~5707=3...(7) HZ PHE 10 - QE PHE 99 OK 17 98 - 18 - 2.2/5514=4, ~5516=2...(5) QD PHE 99 - QE PHE 40 OK 10 88 - 12 - 5709=2, ~5559=1, ~5559=1 HE3 TRP 80 - QE PHE 99 lone 9 99 - 9 - ~5693=1, ~5693=1...(4) HZ3 TRP 42 - QE PHE 99 poor 9 80 - 11 - 5596/2.2=2, 10409/4.5=2, ~5604=1 HE22 GLN 81 - QE PHE 99 lone 8 85 - 10 - 10969=1, ~5709=1 HE3 TRP 48 - QE PHE 99 poor 8 65 - 13 - 2.5/5713=4, 5614/2.2=2...(4) HZ2 TRP 48 - QE PHE 40 lone 7 86 - 8 - 5626=2, 2.8/9310=1 HH2 TRP 42 - QE PHE 99 lone 7 73 - 9 - 5604/2.2=2, ~5596=1, ~5596=1 HZ PHE 10 - QE PHE 40 lone 5 86 - 6 - 2.2/5514=2 QE PHE 79 - QE PHE 40 lone 4 90 - 5 - 2.2/10841=1 HE3 TRP 60 - QE PHE 99 lone 3 99 - 3 - HE3 TRP 48 - QE PHE 40 lone 3 53 - 5 - HE22 GLN 86 - QE PHE 99 lone 2 65 - 3 - HE3 TRP 80 - QE PHE 40 lone 1 88 - 2 - QE PHE 104 - QE PHE 40 lone 1 90 - 2 - H ASN 20 - QE PHE 40 lone 1 90 - 2 - HE3 TRP 60 - QE PHE 40 lone 1 88 - 1 - HE22 GLN 81 - QE PHE 40 lone 1 71 - 1 - HE22 GLN 86 - QE PHE 40 lone 1 53 - 2 - HZ3 TRP 42 - QE PHE 40 lone 1 67 - 1 - HH2 TRP 42 - QE PHE 40 lone 0 60 - 1 - Peak 5712 from cnoeabs.peaks (7.05, 7.05, 130.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 99 + QE PHE 99 OK 100 100 - 100 QE PHE 40 + QE PHE 40 OK 85 85 - 100 Peak 5713 from cnoeabs.peaks (6.93, 7.05, 130.40 ppm; 3.46 A): 1 out of 18 assignments used, quality = 1.00: * HZ PHE 99 + QE PHE 99 OK 100 100 - 100 - 2.2=100 HZ3 TRP 48 - QE PHE 99 OK 32 99 - 33 - 5621=5, ~5629=3, ~5629=3...(15) HE21 GLN 72 - QE PHE 99 OK 16 85 - 19 - 3.5/2319=2, 7012=2...(10) HZ PHE 99 - QE PHE 40 poor 9 90 - 10 - 5715=2, 3.8/5709=1...(4) HE21 GLN 72 - QE PHE 40 poor 8 71 - 12 - 3.5/2319=2, 3.5/2310=2, 7012=1 H LEU 17 - QE PHE 99 lone 8 99 - 8 - 4.0/10397=1, 3.0/9015=1 H LEU 17 - QE PHE 40 lone 7 87 - 8 - ~5555=1, ~5555=1...(4) HZ3 TRP 48 - QE PHE 40 lone 5 88 - 6 - 5621=1 QD PHE 41 - QE PHE 99 lone 5 75 - 7 - HE22 GLN 19 - QE PHE 99 lone 3 100 - 3 - QD PHE 41 - QE PHE 40 lone 3 62 - 5 - 9228/5.6=2, 3.7/10395=1 HD2 HIS 7 - QE PHE 99 lone 3 86 - 4 - 5503/4.5=1, 5502/4.5=1 QE PHE 41 - QE PHE 99 lone 3 67 - 4 - HD22 ASN 108 - QE PHE 99 lone 2 88 - 2 - HE22 GLN 19 - QE PHE 40 lone 1 89 - 1 - QE PHE 41 - QE PHE 40 lone 1 55 - 1 - HD22 ASN 108 - QE PHE 40 lone 1 74 - 1 - HD2 HIS 7 - QE PHE 40 lone 0 73 - 1 - Peak 5714 from cnoeabs.peaks (7.31, 6.93, 128.33 ppm; 4.57 A): 2 out of 13 assignments used, quality = 1.00: * QD PHE 99 + HZ PHE 99 OK 100 100 - 100 - 3.8=100 QE PHE 79 + HZ PHE 99 OK 58 100 - 59 - 4.4/9992=12, ~10841=10...(12) HZ2 TRP 48 - HZ PHE 99 OK 28 98 - 29 - 2.5/5629=7, 5626/2.2=7...(7) H ASN 20 - HZ PHE 99 OK 25 100 - 25 - 6240/5.9=5, 4.1/8112=4...(8) QE PHE 104 - HZ PHE 99 OK 22 100 - 22 - 11123/5.8=5, 5711/2.2=5...(5) HZ PHE 10 - HZ PHE 99 OK 22 98 - 22 - 5517/2.2=4, ~5514=4...(6) HE3 TRP 48 - HZ PHE 99 OK 19 65 - 30 - 4.3/5629=5, ~5621=4...(8) HE3 TRP 80 - HZ PHE 99 OK 19 100 - 19 - 5.3/11124=5, 4.7/11109=4...(5) HZ3 TRP 42 - HZ PHE 99 OK 11 80 - 13 - 10409/5.9=3, 5596/3.8=2...(5) HE22 GLN 81 - HZ PHE 99 lone 7 85 - 8 - 10969/2.2=2, 1.7/5715=2 HH2 TRP 42 - HZ PHE 99 lone 6 73 - 9 - 5604/3.8=2, 5711/2.2=1 HE3 TRP 60 - HZ PHE 99 lone 6 99 - 6 - HE22 GLN 86 - HZ PHE 99 lone 3 65 - 5 - Peak 5715 from cnoeabs.peaks (7.05, 6.93, 128.33 ppm; 3.67 A): 1 out of 8 assignments used, quality = 1.00: * QE PHE 99 + HZ PHE 99 OK 100 100 - 100 - 2.2=100 HH2 TRP 48 - HZ PHE 99 OK 28 87 - 32 - 5629=8, 5630/3.8=3...(12) HD21 ASN 68 - HZ PHE 99 OK 26 100 - 26 - 9784=10, 1.7/9785=7...(6) QD PHE 10 - HZ PHE 99 OK 18 99 - 18 - 5709/3.8=3, ~5514=3...(7) HE22 GLN 72 - HZ PHE 99 OK 18 99 - 18 - 3.5/2318=2, 7020=2...(9) QE PHE 40 - HZ PHE 99 OK 11 97 - 11 - 5713=2, 5709/3.8=1...(5) HE21 GLN 81 - HZ PHE 99 lone 6 82 - 7 - 9784=1, 5709/3.8=1, ~10969=1 HZ PHE 40 - HZ PHE 99 lone 2 63 - 4 - 2.2/5713=2 Peak 5716 from cnoeabs.peaks (6.93, 6.93, 128.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 99 + HZ PHE 99 OK 100 100 - 100 Peak 5717 from cnoeabs.peaks (5.25, 7.17, 131.44 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.98: * HA PHE 104 + QD PHE 104 OK 98 98 - 100 - 3.7=100 HA THR 33 - QD PHE 104 OK 30 98 - 30 - 10799/4.5=9, 7292/4.5=6...(8) Peak 5718 from cnoeabs.peaks (2.93, 7.17, 131.44 ppm; 4.86 A): 2 out of 14 assignments used, quality = 1.00: * HB2 PHE 104 + QD PHE 104 OK 98 98 - 100 - 2.5=100 HB3 PHE 104 + QD PHE 104 OK 98 98 - 100 - 2.5=100 HB3 ASP 82 - QD PHE 104 OK 34 97 - 35 - 3.0/10386=8, ~10245=5...(10) HB2 TRP 60 - QD PHE 104 OK 26 69 - 38 - ~1894=5, 1.8/1893=5...(13) HE2 LYS 52 - QD PHE 104 OK 19 94 - 20 - 3.8/11142=3, ~9433=2...(9) HB2 ASN 71 - QD PHE 104 OK 14 94 - 15 - 1.8/10866=2, ~10928=2...(7) HD3 ARG 66 - QD PHE 104 lone 6 76 - 8 - HE3 LYS 31 - QD PHE 104 lone 5 96 - 5 - HE2 LYS 31 - QD PHE 104 lone 5 96 - 5 - HB3 ASN 78 - QD PHE 104 lone 5 72 - 6 - HB2 ASN 85 - QD PHE 104 lone 3 67 - 5 - HD2 ARG 44 - QD PHE 104 lone 2 63 - 3 - HD3 ARG 44 - QD PHE 104 lone 2 61 - 3 - HB3 HIS 111 - QD PHE 104 lone 2 92 - 2 - Peak 5719 from cnoeabs.peaks (2.94, 7.17, 131.44 ppm; 4.86 A): 2 out of 14 assignments used, quality = 1.00: * HB3 PHE 104 + QD PHE 104 OK 98 98 - 100 - 2.5=100 HB2 PHE 104 + QD PHE 104 OK 98 98 - 100 - 2.5=100 HB3 ASP 82 - QD PHE 104 OK 34 97 - 35 - 3.0/10386=8, ~10245=5...(10) HB2 TRP 60 - QD PHE 104 OK 28 72 - 39 - ~1894=5, 1.8/1893=5...(13) HE2 LYS 52 - QD PHE 104 OK 19 96 - 20 - 3.8/11142=3, ~9433=2...(9) HB2 ASN 71 - QD PHE 104 OK 14 96 - 15 - 1.8/10866=2, ~10928=2...(7) HD3 ARG 66 - QD PHE 104 lone 6 72 - 8 - HE3 LYS 31 - QD PHE 104 lone 5 97 - 5 - HE2 LYS 31 - QD PHE 104 lone 5 97 - 5 - HB3 ASN 78 - QD PHE 104 lone 4 69 - 6 - HB2 ASN 85 - QD PHE 104 lone 3 63 - 4 - HD2 ARG 44 - QD PHE 104 lone 2 67 - 3 - HD3 ARG 44 - QD PHE 104 lone 2 65 - 3 - HB3 HIS 111 - QD PHE 104 lone 2 94 - 2 - Peak 5720 from cnoeabs.peaks (7.17, 7.17, 131.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD PHE 104 + QD PHE 104 OK 98 98 - 100 Peak 5721 from cnoeabs.peaks (7.30, 7.17, 131.44 ppm; 3.85 A): 1 out of 13 assignments used, quality = 0.97: * QE PHE 104 + QD PHE 104 OK 97 97 - 100 - 2.2=100 QD PHE 99 - QD PHE 104 OK 39 97 - 40 - 10845/3.8=10...(12) QE PHE 79 - QD PHE 104 OK 35 98 - 36 - 5723=9, 5725/3.8=4...(14) HE3 TRP 60 - QD PHE 104 OK 14 97 - 14 - 4.2/1883=2, 4.2/1893=2...(5) HE3 TRP 80 - QD PHE 104 lone 9 97 - 9 - 4.7/10867=1, 4.3/5722=1...(5) H ASN 20 - QD PHE 104 lone 8 97 - 9 - 8114/3.8=3 HZ PHE 10 - QD PHE 104 lone 4 92 - 5 - HZ2 TRP 48 - QD PHE 104 lone 4 92 - 5 - HE22 GLN 86 - QD PHE 104 lone 3 67 - 5 - HH2 TRP 42 - QD PHE 104 lone 3 74 - 4 - HZ3 TRP 42 - QD PHE 104 lone 3 71 - 4 - HE3 TRP 48 - QD PHE 104 lone 2 67 - 3 - HE22 GLN 81 - QD PHE 104 lone 1 76 - 2 - Peak 5723 from cnoeabs.peaks (7.17, 7.30, 131.11 ppm; 3.60 A): 2 out of 10 assignments used, quality = 0.95: * QD PHE 104 + QE PHE 104 OK 92 92 - 100 - 2.2=100 QD PHE 104 + QE PHE 79 OK 32 100 - 32 - 5721=7, 3.8/5725=3...(14) HD1 TRP 60 - QE PHE 104 OK 14 76 - 18 - 9579/2.2=3, 3.9/1894=3...(6) HD1 TRP 16 - QE PHE 104 OK 10 82 - 13 - 3.9/8838=3, 5726/2.2=2...(5) HD1 TRP 16 - QE PHE 79 poor 10 94 - 10 - 3.9/8838=4, 3.9/10928=2...(4) HE21 GLN 27 - QE PHE 79 lone 9 100 - 9 - 10811/2.2=3, ~10812=2 HE21 GLN 27 - QE PHE 104 lone 9 92 - 9 - 2918/5.6=1, 5726/2.2=1, ~6348=1 HD1 TRP 60 - QE PHE 79 lone 4 88 - 4 - HD21 ASN 85 - QE PHE 104 lone 2 51 - 3 - HD21 ASN 85 - QE PHE 79 lone 1 61 - 1 - Peak 5724 from cnoeabs.peaks (7.30, 7.30, 131.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QE PHE 79 + QE PHE 79 OK 100 100 - 100 * QE PHE 104 + QE PHE 104 OK 91 91 - 100 Peak 5725 from cnoeabs.peaks (6.85, 7.30, 131.11 ppm; 4.54 A): 2 out of 14 assignments used, quality = 0.95: * HZ PHE 104 + QE PHE 104 OK 91 91 - 100 - 2.2=100 HZ PHE 104 + QE PHE 79 OK 42 100 - 43 - 5727=6, 3.8/5723=6...(12) H TRP 60 - QE PHE 104 OK 22 69 - 33 - 3.0/1874=5, 4.0/1894=5...(9) HH2 TRP 80 - QE PHE 104 OK 17 73 - 23 - 5722/2.2=3, 5703=3...(9) HH2 TRP 80 - QE PHE 79 OK 15 85 - 18 - 2.4/5693=2, 5703=2...(10) HD1 TRP 42 - QE PHE 79 OK 11 87 - 12 - 10712/2.2=2, ~10777=1...(5) H TRP 60 - QE PHE 79 lone 8 81 - 9 - 4.6/6795=1, 6784=1 HD1 TRP 42 - QE PHE 104 lone 5 75 - 7 - H ASP 65 - QE PHE 79 lone 4 77 - 5 - H ASP 65 - QE PHE 104 lone 4 65 - 6 - HZ PHE 41 - QE PHE 104 lone 4 80 - 4 - HZ PHE 41 - QE PHE 79 lone 3 92 - 3 - ~10840=1 HD21 ASN 87 - QE PHE 104 lone 1 65 - 2 - HD21 ASN 87 - QE PHE 79 lone 1 77 - 2 - Peak 5726 from cnoeabs.peaks (7.17, 6.85, 128.55 ppm; 5.20 A): 1 out of 5 assignments used, quality = 0.93: * QD PHE 104 + HZ PHE 104 OK 93 93 - 100 - 3.8=100 HD1 TRP 60 - HZ PHE 104 OK 21 77 - 27 - 5723/2.2=5, 3.9/10859=4...(10) HD1 TRP 16 - HZ PHE 104 OK 16 83 - 19 - 10927/11120=5...(7) HE21 GLN 27 - HZ PHE 104 OK 10 93 - 11 - 5723/2.2=3, 2918/7.2=2 HD21 ASN 85 - HZ PHE 104 lone 2 52 - 4 - Peak 5727 from cnoeabs.peaks (7.30, 6.85, 128.55 ppm; 3.51 A): 2 out of 13 assignments used, quality = 0.95: * QE PHE 104 + HZ PHE 104 OK 92 92 - 100 - 2.2=100 QD PHE 99 + HZ PHE 104 OK 42 92 - 45 - 10845=16, 2.7/11117=7...(14) QE PHE 79 - HZ PHE 104 OK 24 93 - 26 - 5725=4, 5723/3.8=4...(11) HE3 TRP 60 - HZ PHE 104 lone 9 92 - 10 - 4.2/1879=2, 4.2/1889=1...(5) H ASN 20 - HZ PHE 104 lone 8 92 - 9 - 8114=4 HE3 TRP 80 - HZ PHE 104 lone 8 92 - 8 - 2.5/5696=2 HZ PHE 10 - HZ PHE 104 lone 3 86 - 4 - HZ2 TRP 48 - HZ PHE 104 lone 3 86 - 4 - HH2 TRP 42 - HZ PHE 104 lone 3 68 - 4 - HZ3 TRP 42 - HZ PHE 104 lone 3 64 - 4 - HE22 GLN 86 - HZ PHE 104 lone 1 61 - 2 - HE22 GLN 81 - HZ PHE 104 lone 1 70 - 2 - HE3 TRP 48 - HZ PHE 104 lone 1 61 - 2 - Peak 5728 from cnoeabs.peaks (6.85, 6.85, 128.55 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * HZ PHE 104 + HZ PHE 104 OK 91 91 - 100 Peak 8019 from cnoeabs.peaks (5.91, 0.84, 20.69 ppm; 6.00 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8021 from cnoeabs.peaks (7.23, 4.08, 69.80 ppm; 4.01 A): 3 out of 8 assignments used, quality = 0.57: QE PHE 10 + HB THR 8 OK 44 93 - 48 - 8024/2.1=19, 2.2/8694=12...(6) HZ3 TRP 60 + HB THR 8 OK 14 99 - 14 - 8024/2.1=7, ~8024=3...(4) HH2 TRP 60 + HB THR 8 OK 11 82 - 13 - 8024/2.1=5, ~8024=4...(4) HZ PHE 79 - HB THR 8 lone 6 94 - 7 - 8024/2.1=3, ~8023=2 H PHE 99 - HB THR 8 lone 5 84 - 6 - 8024/2.1=4, 6.5/8694=1 HD1 TRP 60 - HB THR 8 lone 5 65 - 7 - 2.6/9585=3, 8024/2.1=2 HZ3 TRP 80 - HB THR 8 lone 3 96 - 3 - 8024/2.1=2 HD21 ASN 85 - HB THR 8 lone 2 91 - 2 - Peak 8022 from cnoeabs.peaks (8.18, 1.08, 21.11 ppm; 3.44 A): 4 out of 6 assignments used, quality = 0.84: H PHE 10 + QG2 THR 8 OK 63 100 - 63 - 8042=24, 3.6/10280=11...(14) H VAL 29 + QG2 THR 8 OK 40 96 - 42 - 4.0/8030=12, 4.0/9061=9...(8) H LEU 70 + QG2 THR 8 OK 15 100 - 15 - 8695/2.1=2, 6066/4.1=2...(6) H VAL 6 + QG2 THR 8 OK 15 63 - 24 - 3.0/103=5, 4.0/8673=5...(7) H PHE 79 - QG2 THR 8 lone 6 93 - 6 - 8695/2.1=1 HE3 TRP 42 - QG2 THR 8 lone 4 96 - 4 - 2.5/8023=1 Peak 8023 from cnoeabs.peaks (7.33, 1.08, 21.11 ppm; 3.61 A): 0 out of 12 assignments used, low quality = 0.36: HZ PHE 10 - QG2 THR 8 OK 36 98 - 37 - 2.2/8024=17, 3.8/8025=9...(6) QD PHE 99 - QG2 THR 8 poor 9 73 - 12 - 2.2/8025=4, 4.5/8024=2...(4) HE3 TRP 60 - QG2 THR 8 poor 9 71 - 13 - 2.5/8024=6, ~8021=2, 4.3/8024=2 HZ2 TRP 48 - QG2 THR 8 lone 7 98 - 8 - 5.0/8026=2, ~9339=2, 2.5/8025=1 QE PHE 79 - QG2 THR 8 lone 6 82 - 7 - 2.2/8024=3, ~8021=1 HE22 GLN 50 - QG2 THR 8 lone 6 94 - 6 - 3.5/8032=2, 4.5/8691=1 HE22 GLN 81 - QG2 THR 8 lone 5 100 - 5 - 1.7/8025=2, ~8694=1 HZ3 TRP 42 - QG2 THR 8 lone 3 100 - 3 - H ASN 20 - QG2 THR 8 lone 3 90 - 3 - HE3 TRP 80 - QG2 THR 8 lone 2 73 - 3 - 2.5/8024=1 QE PHE 104 - QG2 THR 8 lone 2 90 - 2 - HH2 TRP 16 - QG2 THR 8 lone 1 88 - 1 - Peak 8024 from cnoeabs.peaks (7.23, 1.08, 21.11 ppm; 3.29 A): 2 out of 8 assignments used, quality = 0.45: QE PHE 10 + QG2 THR 8 OK 37 90 - 41 - 8021/2.1=12, 2.2/8025=11...(8) HZ3 TRP 60 + QG2 THR 8 OK 13 99 - 14 - 8021/2.1=4, 2.5/8023=3...(4) HH2 TRP 60 - QG2 THR 8 poor 9 77 - 11 - 8021/2.1=3, ~8021=2...(4) H PHE 99 - QG2 THR 8 lone 7 79 - 8 - 4.5/8023=1, 8021/2.1=1 HZ PHE 79 - QG2 THR 8 lone 6 91 - 7 - 2.2/8023=2, 8021/2.1=2 HD1 TRP 60 - QG2 THR 8 lone 4 71 - 6 - ~9585=1, 8021/2.1=1, 5.1/8023=1 HZ3 TRP 80 - QG2 THR 8 lone 3 98 - 3 - HD21 ASN 85 - QG2 THR 8 lone 2 94 - 2 - Peak 8025 from cnoeabs.peaks (7.05, 1.08, 21.11 ppm; 3.65 A): 4 out of 8 assignments used, quality = 0.71: QD PHE 10 + QG2 THR 8 OK 51 100 - 52 - 2.2/8024=17, 4.5/8042=10...(10) HD21 ASN 68 + QG2 THR 8 OK 18 100 - 18 - 8446=6, 1.7/9774=6...(4) QE PHE 40 + QG2 THR 8 OK 16 94 - 17 - 2.2/9219=3, 8694/2.1=2...(8) QE PHE 99 + QG2 THR 8 OK 14 100 - 14 - 2.2/8023=3, 8694/2.1=2 HE21 GLN 81 - QG2 THR 8 lone 7 90 - 8 - 1.7/8023=2, 8446=1, 8694/2.1=1 H LYS 58 - QG2 THR 8 lone 6 63 - 9 - 8694/2.1=3, 3.0/103=1 HH2 TRP 48 - QG2 THR 8 lone 5 79 - 6 - 2.5/8023=3, 6.6/8026=1 HE22 GLN 72 - QG2 THR 8 lone 5 98 - 5 - Peak 8026 from cnoeabs.peaks (6.71, 1.08, 21.11 ppm; 4.49 A): 2 out of 5 assignments used, quality = 0.72: HE22 GLN 27 + QG2 THR 8 OK 67 96 - 70 - 3.5/8032=19, 10325=18...(10) HD1 TRP 48 + QG2 THR 8 OK 14 100 - 14 - ~9339=3, 5.0/8023=2...(5) HD22 ASN 78 - QG2 THR 8 lone 4 65 - 6 - ~9986=2, 9987/2.1=1, ~2477=1 HE21 GLN 89 - QG2 THR 8 lone 3 81 - 4 - 10091/3.2=1 HE21 GLN 49 - QG2 THR 8 lone 2 59 - 4 - 4.5/8032=2 Peak 8028 from cnoeabs.peaks (3.64, 1.08, 21.11 ppm; 4.51 A): 6 out of 8 assignments used, quality = 0.94: HB2 SER 9 + QG2 THR 8 OK 62 100 - 62 - 3.0/10280=20...(12) HB3 SER 9 + QG2 THR 8 OK 62 100 - 62 - 3.0/10280=20...(13) HB3 SER 34 + QG2 THR 8 OK 27 99 - 27 - 10350/8030=7...(8) HD3 PRO 100 + QG2 THR 8 OK 21 94 - 22 - 4.5/8023=3, 4.8/8024=2...(9) HA GLU 63 + QG2 THR 8 OK 14 77 - 18 - 3.0/8032=3, 4.1/8693=2...(6) HB3 PHE 79 + QG2 THR 8 OK 11 88 - 12 - 4.4/8023=2, 5.8/8024=2 HA2 GLY 30 - QG2 THR 8 lone 6 75 - 8 - 8199/8196=2, 8199/9061=1 HA2 GLY 97 - QG2 THR 8 lone 3 90 - 4 - Peak 8030 from cnoeabs.peaks (0.72, 1.08, 21.11 ppm; 2.90 A): 2 out of 5 assignments used, quality = 0.72: QG2 VAL 29 + QG2 THR 8 OK 55 100 - 56 - 8196=19, 2.1/9061=11...(15) QG1 VAL 29 + QG2 THR 8 OK 38 79 - 48 - 2.1/8196=14, 9061=10...(12) QD1 ILE 23 - QG2 THR 8 lone 3 75 - 4 - QG2 VAL 21 - QG2 THR 8 lone 3 82 - 3 - QD2 LEU 109 - QG2 THR 8 lone 3 75 - 3 - Peak 8031 from cnoeabs.peaks (1.96, 1.08, 21.11 ppm; 3.55 A): 5 out of 18 assignments used, quality = 0.88: HB2 GLN 27 + QG2 THR 8 OK 55 99 - 55 - 3.0/8686=15, 3.0/8032=14...(11) HB3 GLN 27 + QG2 THR 8 OK 54 98 - 55 - 3.0/8686=15, 3.0/8032=14...(11) HB VAL 6 + QG2 THR 8 OK 29 81 - 36 - 2.1/8673=9, 2.1/8673=9...(11) HB VAL 69 + QG2 THR 8 OK 11 100 - 11 - 2.1/10474=2, 4.4/8022=2 HB3 LEU 70 + QG2 THR 8 OK 10 95 - 11 - 1.8/8691=3, 4.0/8022=2 HB3 GLU 63 - QG2 THR 8 poor 9 88 - 10 - 1.8/8032=3, 3.0/8693=2...(4) HG2 PRO 100 - QG2 THR 8 lone 9 100 - 9 - 2.3/8028=2, 2.3/11004=1 HG3 PRO 100 - QG2 THR 8 lone 9 100 - 9 - 2.3/8028=2, 2.3/11004=1 HB3 PRO 100 - QG2 THR 8 lone 7 79 - 9 - 3.0/8028=2, 2.3/10280=2, 11004=1 HB2 LYS 31 - QG2 THR 8 lone 5 98 - 5 - HB3 GLN 19 - QG2 THR 8 lone 3 97 - 3 - HG13 ILE 90 - QG2 THR 8 lone 3 98 - 3 - HB ILE 90 - QG2 THR 8 lone 3 91 - 3 - HB2 GLN 72 - QG2 THR 8 lone 3 84 - 3 - HB2 GLU 54 - QG2 THR 8 lone 2 99 - 2 - HB3 GLN 89 - QG2 THR 8 lone 2 98 - 2 - HB2 GLU 94 - QG2 THR 8 lone 1 97 - 1 - HB3 GLU 101 - QG2 THR 8 lone 1 93 - 1 - Peak 8032 from cnoeabs.peaks (2.07, 1.08, 21.11 ppm; 3.81 A): 3 out of 8 assignments used, quality = 0.74: HG2 GLN 27 + QG2 THR 8 OK 65 100 - 66 - 1.8/8693=16, 3.5/8026=15...(13) HG2 PRO 35 + QG2 THR 8 OK 16 100 - 17 - 2.3/8693=4, 3.8/8686=3...(6) HG3 GLN 50 + QG2 THR 8 OK 11 88 - 12 - 1430/4.0=2, 3.0/8691=2...(4) HB2 GLU 63 - QG2 THR 8 poor 9 75 - 12 - 3.0/8693=2, 3.0/8693=2...(4) HB2 GLN 49 - QG2 THR 8 lone 8 100 - 8 - 1364/4.0=3, 4.3/101=2 QE MET 92 - QG2 THR 8 lone 4 77 - 5 - 11029/8693=1 HG3 GLU 110 - QG2 THR 8 lone 3 82 - 4 - 1.8/8693=1 HB2 TYR 39 - QG2 THR 8 lone 1 73 - 1 - Peak 8036 from cnoeabs.peaks (1.61, 3.65, 64.29 ppm; 3.42 A): 2 out of 28 assignments used, quality = 0.93: HB ILE 28 + HB3 SER 9 OK 73 100 - 74 - 8171=16, 8171/1.8=12...(28) HB ILE 28 + HB2 SER 9 OK 73 100 - 74 - 8171=16, 8171/1.8=12...(28) HB ILE 11 - HB3 SER 9 OK 18 94 - 19 - 8704/3.0=3, 8710/4.3=3...(7) HB ILE 11 - HB2 SER 9 OK 17 94 - 19 - 8704/3.0=3, 8710/4.3=3...(7) HG13 ILE 67 - HB3 SER 9 OK 14 96 - 15 - 2.1/9750=3, ~9750=2...(6) HG13 ILE 67 - HB2 SER 9 OK 14 96 - 15 - 2.1/9750=3, ~9750=2...(6) HB2 ARG 66 - HB3 SER 9 poor 10 87 - 11 - 1.8/2042=1 HB2 ARG 66 - HB2 SER 9 poor 10 87 - 11 - 1.8/2042=1, ~2042=1 HB2 LEU 70 - HB3 SER 9 lone 8 100 - 8 - 2205/4.3=3 HB2 LEU 70 - HB2 SER 9 lone 8 100 - 8 - 2205/4.3=3 HB2 LEU 55 - HB3 SER 9 lone 6 99 - 6 - HB2 LEU 55 - HB2 SER 9 lone 6 99 - 6 - HD2 LYS 58 - HB3 SER 9 lone 5 99 - 5 - HD2 LYS 58 - HB2 SER 9 lone 5 99 - 5 - HB2 GLN 50 - HB3 SER 9 lone 3 98 - 3 - HB2 GLN 50 - HB2 SER 9 lone 3 98 - 3 - HD3 LYS 31 - HB2 SER 9 lone 3 98 - 3 - HD2 LYS 31 - HB2 SER 9 lone 3 98 - 3 - HD3 LYS 31 - HB3 SER 9 lone 3 99 - 3 - HD2 LYS 31 - HB3 SER 9 lone 3 99 - 3 - HB3 LYS 13 - HB3 SER 9 lone 3 98 - 3 - HB3 LYS 13 - HB2 SER 9 lone 3 97 - 3 - HB2 ARG 44 - HB3 SER 9 lone 1 99 - 1 - HB2 ARG 44 - HB2 SER 9 lone 1 99 - 1 - QB ALA 62 - HB3 SER 9 lone 1 63 - 2 - QB ALA 62 - HB2 SER 9 lone 1 63 - 2 - HB3 PRO 43 - HB3 SER 9 lone 1 81 - 1 - HB3 PRO 43 - HB2 SER 9 lone 1 80 - 1 - Peak 8037 from cnoeabs.peaks (0.78, 3.65, 64.29 ppm; 3.43 A): 3 out of 24 assignments used, quality = 0.94: QG2 ILE 28 + HB3 SER 9 OK 71 100 - 71 - 2.1/8171=11, 8174=8...(27) QG2 ILE 28 + HB2 SER 9 OK 71 100 - 71 - 2.1/8171=11, 8174=8...(27) QG1 VAL 29 + HB3 SER 9 OK 30 82 - 37 - 8191=7, 2.1/8188=5...(11) QG1 VAL 29 - HB2 SER 9 OK 30 82 - 37 - 8191=7, 2.1/8188=5...(11) QD1 ILE 11 - HB3 SER 9 OK 17 98 - 17 - 8908/4.3=3, 8743/4.0=2...(4) QD1 ILE 11 - HB2 SER 9 OK 17 97 - 17 - 8908/4.3=3, 8743/4.0=2...(4) QD1 ILE 67 - HB3 SER 9 OK 16 90 - 17 - 9750=3, 9750/1.8=3...(6) QD1 ILE 67 - HB2 SER 9 OK 16 89 - 17 - 9750=3, 9750/1.8=3...(6) QG2 VAL 69 - HB3 SER 9 OK 12 100 - 12 - 2187/4.3=5, 9802/8702=2 QG2 VAL 69 - HB2 SER 9 OK 12 100 - 12 - 2187/4.3=5, 9802/8702=2 QG2 ILE 90 - HB3 SER 9 OK 12 100 - 12 - 8174=1, 8174/1.8=1...(4) QG2 ILE 90 - HB2 SER 9 OK 12 100 - 12 - 8174=1, 8174/1.8=1...(4) QD2 LEU 36 - HB3 SER 9 lone 9 99 - 9 - 8709/4.3=2, 9161/8702=1 QD2 LEU 36 - HB2 SER 9 lone 9 98 - 9 - 8709/4.3=2, 9161/8702=1 HG2 LYS 52 - HB3 SER 9 lone 7 97 - 8 - 8709/4.3=1 HG2 LYS 52 - HB2 SER 9 lone 7 97 - 8 - 8709/4.3=1 HB3 LEU 55 - HB3 SER 9 lone 6 99 - 6 - HB3 LEU 55 - HB2 SER 9 lone 6 99 - 6 - QD1 ILE 23 - HB3 SER 9 lone 4 85 - 5 - QD1 ILE 23 - HB2 SER 9 lone 4 85 - 5 - QG2 ILE 23 - HB3 SER 9 lone 4 87 - 5 - QG2 ILE 23 - HB2 SER 9 lone 4 87 - 5 - QD2 LEU 109 - HB3 SER 9 lone 1 85 - 2 - QD2 LEU 109 - HB2 SER 9 lone 1 85 - 2 - Peak 8038 from cnoeabs.peaks (1.61, 3.65, 64.29 ppm; 3.49 A): 2 out of 28 assignments used, quality = 0.94: HB ILE 28 + HB2 SER 9 OK 75 100 - 76 - 8171=17, 8171/1.8=12...(28) HB ILE 28 + HB3 SER 9 OK 75 100 - 76 - 8171=17, 8171/1.8=12...(28) HB ILE 11 - HB2 SER 9 OK 18 94 - 20 - 8710/4.3=3, 8704/3.0=3...(8) HB ILE 11 - HB3 SER 9 OK 18 94 - 20 - 8710/4.3=3, 8704/3.0=3...(8) HG13 ILE 67 - HB3 SER 9 OK 15 96 - 15 - 2.1/9750=3, ~9750=2...(6) HG13 ILE 67 - HB2 SER 9 OK 15 96 - 15 - 2.1/9750=3, ~9750=2...(6) HB2 ARG 66 - HB3 SER 9 poor 10 87 - 11 - 1.8/2042=1, ~2042=1 HB2 ARG 66 - HB2 SER 9 poor 10 87 - 11 - 1.8/2042=1, ~2042=1 HB2 LEU 70 - HB3 SER 9 lone 8 100 - 8 - 2205/4.3=3 HB2 LEU 70 - HB2 SER 9 lone 8 100 - 8 - 2205/4.3=3 HB2 LEU 55 - HB3 SER 9 lone 6 99 - 6 - HB2 LEU 55 - HB2 SER 9 lone 6 99 - 6 - HD2 LYS 58 - HB3 SER 9 lone 5 99 - 5 - HD2 LYS 58 - HB2 SER 9 lone 5 99 - 5 - HB2 GLN 50 - HB2 SER 9 lone 3 98 - 3 - HB2 GLN 50 - HB3 SER 9 lone 3 98 - 3 - HD3 LYS 31 - HB2 SER 9 lone 3 99 - 3 - HD2 LYS 31 - HB2 SER 9 lone 3 99 - 3 - HD3 LYS 31 - HB3 SER 9 lone 3 98 - 3 - HD2 LYS 31 - HB3 SER 9 lone 3 98 - 3 - HB3 LYS 13 - HB3 SER 9 lone 3 97 - 3 - HB3 LYS 13 - HB2 SER 9 lone 3 98 - 3 - HB2 ARG 44 - HB3 SER 9 lone 1 99 - 1 - HB2 ARG 44 - HB2 SER 9 lone 1 99 - 1 - QB ALA 62 - HB3 SER 9 lone 1 63 - 2 - QB ALA 62 - HB2 SER 9 lone 1 63 - 2 - HB3 PRO 43 - HB3 SER 9 lone 1 80 - 1 - HB3 PRO 43 - HB2 SER 9 lone 1 81 - 1 - Peak 8040 from cnoeabs.peaks (0.69, 3.65, 64.29 ppm; 3.33 A): 4 out of 8 assignments used, quality = 0.94: QD1 ILE 28 + HB2 SER 9 OK 66 98 - 68 - 8170=12, 8170/1.8=9...(24) QD1 ILE 28 + HB3 SER 9 OK 66 97 - 68 - 8170=12, 8170/1.8=9...(24) QG2 VAL 29 + HB2 SER 9 OK 29 77 - 38 - 2.1/8191=6, 8188=6...(14) QG2 VAL 29 + HB3 SER 9 OK 29 77 - 38 - 2.1/8191=6, 8188=6...(14) QG2 VAL 21 - HB2 SER 9 OK 19 100 - 19 - 590/3.0=4, 8043/4.3=2...(7) QG2 VAL 21 - HB3 SER 9 OK 19 100 - 19 - 590/3.0=4, 8043/4.3=2...(7) QD1 ILE 90 - HB2 SER 9 poor 10 68 - 15 - 8043/4.3=3, 8170=2...(4) QD1 ILE 90 - HB3 SER 9 poor 10 67 - 15 - 8043/4.3=3, 8170=2...(4) Peak 8044 from cnoeabs.peaks (0.97, 2.66, 41.66 ppm; 3.72 A): 8 out of 24 assignments used, quality = 0.95: QG1 VAL 25 + HB3 PHE 10 OK 66 100 - 66 - 8950=24, 8154/1.8=17...(14) HG13 ILE 28 + HB3 PHE 10 OK 50 94 - 54 - 8714/3.0=8, ~9042=7...(17) HG3 LYS 52 + HB3 PHE 10 OK 34 73 - 47 - 8722/2.5=4, 8714/3.0=4...(23) HB2 LEU 15 + HB3 PHE 10 OK 20 96 - 21 - 8722/2.5=3, ~11041=3...(8) HB2 LEU 15 + HE2 LYS 84 OK 14 51 - 27 - 375/3.0=3, 375/3.8=2...(11) QG1 VAL 14 + HB3 PHE 10 OK 14 87 - 15 - 8950=3, 8154/1.8=2...(6) QG1 VAL 76 + HB3 PHE 10 OK 12 75 - 16 - ~10503=2, 8722/2.5=2...(10) QG2 THR 37 + HB3 PHE 10 OK 11 85 - 13 - 9187/1.8=2, 8756/4.6=2...(5) HG3 LYS 52 - HE2 LYS 84 poor 10 34 - 29 - 1548/1.8=3, ~1537=3...(14) QG2 THR 74 - HB3 PHE 10 lone 8 99 - 8 - 8707/4.0=1, 8722/2.5=1 QG1 VAL 25 - HB3 ASP 65 lone 7 72 - 9 - 8950=3 QG1 VAL 25 - HE2 LYS 84 lone 5 56 - 9 - 8154/1.8=3 QG2 THR 37 - HB3 ASP 65 lone 4 55 - 7 - 1075/4.6=3 HG13 ILE 28 - HB3 ASP 65 lone 2 63 - 4 - HG3 LYS 52 - HB3 ASP 65 lone 2 46 - 4 - HB2 LEU 15 - HB3 ASP 65 lone 1 66 - 2 - HG13 ILE 28 - HE2 LYS 84 lone 1 48 - 3 - QG2 THR 74 - HE2 LYS 84 lone 1 54 - 2 - QG1 VAL 14 - HB3 ASP 65 lone 1 57 - 2 - QG2 THR 74 - HB3 ASP 65 lone 1 70 - 2 - QG1 VAL 14 - HE2 LYS 84 lone 1 43 - 2 - QG1 VAL 76 - HE2 LYS 84 lone 1 35 - 3 - QG1 VAL 76 - HB3 ASP 65 lone 1 47 - 2 - QG2 THR 37 - HE2 LYS 84 lone 1 42 - 1 - Peak 8045 from cnoeabs.peaks (5.02, 5.32, 56.62 ppm; 3.51 A): 4 out of 4 assignments used, quality = 0.85: HA GLN 27 + HA PHE 10 OK 65 100 - 65 - 9003=18, 3.6/8176=13...(16) HA PRO 35 + HA PHE 10 OK 33 88 - 37 - 10941=13, 2.3/9132=6...(10) HA PHE 40 + HA PHE 10 OK 29 100 - 29 - 1118/3.0=5, 8065/3.6=4...(9) HA LEU 17 + HA PHE 10 OK 13 77 - 17 - 8065/3.6=4, 9003=3...(4) Peak 8049 from cnoeabs.peaks (2.34, 1.63, 42.55 ppm; 3.38 A): 3 out of 8 assignments used, quality = 0.94: HB3 ASP 26 + HB ILE 11 OK 70 97 - 72 - 3.0/8059=10, 11205/2.1=9...(29) HB2 ASP 26 + HB ILE 11 OK 66 93 - 71 - 3.0/8059=10, 11205/2.1=8...(28) HB3 LEU 17 + HB ILE 11 OK 43 88 - 49 - 11205/2.1=6, ~8055=6...(21) HG2 GLU 54 - HB ILE 11 OK 28 100 - 28 - 11205/2.1=4, 9467/3.0=3...(10) HB2 GLU 101 - HB ILE 11 OK 18 96 - 19 - 11205/2.1=4, 8051/2.9=2...(7) HB2 GLN 81 - HB ILE 11 lone 5 95 - 5 - 11205/2.1=1 HG2 GLU 75 - HB ILE 11 lone 3 70 - 5 - HB2 PRO 100 - HB ILE 11 lone 3 77 - 4 - 11205/2.1=1 Peak 8050 from cnoeabs.peaks (2.28, 0.85, 17.61 ppm; 3.51 A): 8 out of 16 assignments used, quality = 0.93: HB2 ASP 26 + QG2 ILE 11 OK 44 61 - 72 - 3.0/8060=13...(28) HG3 GLU 101 + QG2 ILE 11 OK 34 100 - 34 - 10206=5, 1.8/10206=4...(14) HG2 GLU 101 + QG2 ILE 11 OK 34 100 - 34 - 10206=5, 1.8/10206=4...(14) HG3 GLU 54 + QG2 ILE 11 OK 30 90 - 34 - 8344=5, 1.8/11205=5...(13) HB3 GLN 72 + QG2 ILE 11 OK 28 100 - 28 - 4.6/8736=4, 9863=3...(12) HG2 GLN 72 + QG2 ILE 11 OK 25 99 - 26 - 1.8/9868=3, 9867=2...(12) HB3 GLU 75 + QG2 ILE 11 OK 11 98 - 11 - 11209/2.1=1 HB2 GLU 75 + QG2 ILE 11 OK 11 98 - 11 - 11209/2.1=1 HG2 GLN 86 - QG2 ILE 11 lone 7 100 - 6 - HB2 GLN 86 - QG2 ILE 11 lone 6 94 - 6 - 1.8/8055=1 HG3 GLU 94 - QG2 ILE 11 lone 6 77 - 7 - 10118/8762=1 HG2 GLN 96 - QG2 ILE 11 lone 5 94 - 5 - HG2 GLN 49 - QG2 ILE 11 lone 4 96 - 4 - HB2 GLN 19 - QG2 ILE 11 lone 2 91 - 3 - HG2 GLN 89 - QG2 ILE 11 lone 2 63 - 3 - HB3 GLN 49 - QG2 ILE 11 lone 2 71 - 3 - Peak 8051 from cnoeabs.peaks (2.34, 1.05, 27.04 ppm; 3.99 A): 3 out of 8 assignments used, quality = 0.98: HB3 ASP 26 + HG12 ILE 11 OK 83 97 - 85 - 3.0/10286=14...(29) HB2 ASP 26 + HG12 ILE 11 OK 79 93 - 85 - 3.0/10286=14...(29) HB3 LEU 17 + HG12 ILE 11 OK 52 88 - 59 - 8049/2.9=7, 8052/2.1=6...(28) HG2 GLU 54 - HG12 ILE 11 OK 35 100 - 35 - 8049/2.9=4, 11205/3.2=4...(14) HB2 GLU 101 - HG12 ILE 11 OK 27 96 - 28 - 4.0/8738=4, 11205/3.2=4...(12) HB2 PRO 100 - HG12 ILE 11 lone 7 77 - 9 - 3.9/8738=4, 11205/3.2=1 HB2 GLN 81 - HG12 ILE 11 lone 7 95 - 7 - 11205/3.2=1 HG2 GLU 75 - HG12 ILE 11 lone 4 70 - 6 - Peak 8052 from cnoeabs.peaks (2.34, 0.77, 13.56 ppm; 3.55 A): 3 out of 16 assignments used, quality = 0.95: HB3 ASP 26 + QD1 ILE 11 OK 73 97 - 75 - 8051/2.1=8, 8049/3.2=8...(30) HB2 ASP 26 + QD1 ILE 11 OK 69 93 - 74 - 3.0/8063=8, 8051/2.1=8...(29) HB3 LEU 17 + QD1 ILE 11 OK 44 88 - 50 - 1.8/10311=6, 11205/2.9=5...(23) HG2 GLU 54 - QD1 ILE 11 OK 29 100 - 29 - 11205/2.9=4, 8051/2.1=3...(12) HB2 GLU 101 - QD1 ILE 11 OK 21 96 - 21 - 11205/2.9=3, 8051/2.1=3...(9) HB3 ASP 26 - QD1 ILE 23 poor 9 90 - 10 - 3.0/8063=2, 4.4/192=1 HB2 ASP 26 - QD1 ILE 23 poor 9 85 - 10 - 3.0/8063=2, 4.4/192=1 HB2 GLN 81 - QD1 ILE 11 lone 6 95 - 6 - HB3 LEU 17 - QD1 ILE 23 lone 5 80 - 6 - HG2 GLU 75 - QD1 ILE 11 lone 4 70 - 5 - HG2 GLU 54 - QD1 ILE 23 lone 3 94 - 4 - HB2 PRO 100 - QD1 ILE 11 lone 3 77 - 4 - HB2 GLU 101 - QD1 ILE 23 lone 2 89 - 2 - HB2 GLN 81 - QD1 ILE 23 lone 1 88 - 1 - HB2 PRO 100 - QD1 ILE 23 lone 1 69 - 1 - HG2 GLU 75 - QD1 ILE 23 lone 1 62 - 1 - Peak 8053 from cnoeabs.peaks (1.28, 0.85, 17.61 ppm; 3.40 A): 5 out of 9 assignments used, quality = 0.89: HG12 ILE 28 + QG2 ILE 11 OK 78 99 - 79 - 2.1/8762=21, ~8761=9...(36) HD2 LYS 52 + QG2 ILE 11 OK 20 65 - 30 - 8766/3.2=3, ~8757=3...(9) HB2 LYS 13 + QG2 ILE 11 OK 18 81 - 23 - 4.0/8739=6, 1.8/8796=2...(8) HG12 ILE 67 + QG2 ILE 11 OK 17 73 - 23 - 8766/3.2=2, 1.8/163=2...(6) HG2 LYS 58 + QG2 ILE 11 OK 11 100 - 11 - HG2 ARG 66 - QG2 ILE 11 lone 10 99 - 10 - HB3 LYS 98 - QG2 ILE 11 lone 6 77 - 7 - HB ILE 61 - QG2 ILE 11 lone 4 100 - 4 - QB ALA 93 - QG2 ILE 11 lone 1 73 - 2 - Peak 8055 from cnoeabs.peaks (1.85, 0.85, 17.61 ppm; 3.40 A): 4 out of 11 assignments used, quality = 0.83: HB3 LEU 12 + QG2 ILE 11 OK 53 99 - 54 - 3.9/168=11, 4.5/8739=5...(18) HB2 LEU 17 + QG2 ILE 11 OK 48 100 - 49 - 1.8/11205=7, 10311/2.9=4...(18) HB VAL 103 + QG2 ILE 11 OK 19 96 - 20 - 4.0/8736=2, ~10720=2...(7) HB VAL 76 + QG2 ILE 11 OK 12 99 - 13 - 6104/4.3=2, 4.4/8736=1 HB3 GLU 56 - QG2 ILE 11 lone 6 91 - 6 - 4.0/8735=1 HB3 GLU 110 - QG2 ILE 11 lone 5 85 - 6 - 3.6/8736=3 HB3 GLN 96 - QG2 ILE 11 lone 5 93 - 5 - HB3 GLN 86 - QG2 ILE 11 lone 5 90 - 5 - HB3 ARG 44 - QG2 ILE 11 lone 4 75 - 5 - HB2 GLU 110 - QG2 ILE 11 lone 4 63 - 6 - 3.6/8736=3 HB2 GLN 89 - QG2 ILE 11 lone 3 100 - 3 - Peak 8057 from cnoeabs.peaks (1.52, 0.77, 13.56 ppm; 2.72 A): 12 out of 20 assignments used, quality = 0.91: HG LEU 12 + QD1 ILE 11 OK 25 100 - 25 - 2.1/8546=3, 3024=3...(11) QB ALA 73 + QD1 ILE 23 OK 22 95 - 23 - 8493=6, 2.1/10495=2...(7) QB ALA 73 + QD1 ILE 11 OK 21 100 - 22 - 8493=6, 8496/8935=2...(8) HB3 LYS 84 + QD1 ILE 23 OK 21 95 - 22 - 11180=3, 3.0/8919=2...(8) HG LEU 12 + QD1 ILE 23 OK 21 95 - 22 - 2.1/8546=3, 3024=2...(8) HD3 LYS 88 + QD1 ILE 23 OK 21 95 - 22 - 8931/3.3=2, 3460/2.1=1...(7) HD2 LYS 88 + QD1 ILE 23 OK 21 95 - 22 - 8931/3.3=2, 3460/2.1=1...(7) HB3 LEU 83 + QD1 ILE 23 OK 17 60 - 28 - 3.1/8546=4, 3.1/10570=3...(13) HG LEU 109 + QD1 ILE 11 OK 14 98 - 14 - 2.1/3040=2, 3.0/3008=2...(4) HG LEU 109 + QD1 ILE 23 OK 13 91 - 14 - 2.1/3040=2, 3024=2...(4) HB3 LEU 51 + QD1 ILE 23 OK 11 55 - 21 - 3.1/8144=3, 1.8/9398=2...(9) HB3 LEU 109 + QD1 ILE 11 OK 11 71 - 16 - 1.8/3008=2, 3016=2...(5) HB3 LYS 84 - QD1 ILE 11 lone 9 100 - 9 - 11180=1 HB3 LEU 109 - QD1 ILE 23 poor 8 64 - 13 - 1.8/3008=2, 3016=2, 3.1/3040=1 HB3 LEU 51 - QD1 ILE 11 poor 8 61 - 12 - 3.1/8144=2, 4.0/8907=1 HD2 LYS 88 - QD1 ILE 11 lone 3 100 - 3 - HD3 LYS 88 - QD1 ILE 11 lone 3 100 - 3 - HB3 LEU 83 - QD1 ILE 11 lone 3 68 - 5 - HB3 LYS 58 - QD1 ILE 11 lone 3 75 - 4 - HB3 LYS 58 - QD1 ILE 23 lone 2 68 - 2 - Peak 8058 from cnoeabs.peaks (3.58, 0.77, 13.56 ppm; 3.51 A): 6 out of 12 assignments used, quality = 0.83: HA TRP 48 + QD1 ILE 11 OK 38 100 - 38 - 9318=10, 4.6/8746=4...(11) HA TRP 48 + QD1 ILE 23 OK 33 95 - 35 - 9318=9, 4.6/8746=4...(11) HA ILE 67 + QD1 ILE 11 OK 26 96 - 27 - 9758/2.1=3, 9741/4.9=3...(10) HA ILE 67 + QD1 ILE 23 OK 25 89 - 29 - 2092/2.1=4, 2094/3.3=2...(13) HA2 GLY 30 + QD1 ILE 11 OK 14 70 - 20 - 1.8/8202=4, 8199=3...(7) HA2 GLY 30 + QD1 ILE 23 OK 13 62 - 21 - 1.8/8202=5, 8199=4...(8) HA GLU 56 - QD1 ILE 11 poor 8 70 - 11 - 3.0/8743=2 HA THR 74 - QD1 ILE 11 lone 6 70 - 9 - 4.4/8493=3, 9914/8746=1 HA THR 74 - QD1 ILE 23 lone 6 62 - 10 - 4.4/8493=3, 9907/8936=2 HA GLU 56 - QD1 ILE 23 lone 5 62 - 8 - 3.0/8743=1, ~6719=1 HB3 TRP 60 - QD1 ILE 11 lone 3 100 - 3 - HB3 TRP 60 - QD1 ILE 23 lone 2 95 - 3 - Peak 8059 from cnoeabs.peaks (5.33, 1.63, 42.55 ppm; 3.95 A): 2 out of 4 assignments used, quality = 0.96: HA ASP 26 + HB ILE 11 OK 84 98 - 85 - 8060/2.1=19...(32) HA PHE 10 + HB ILE 11 OK 75 100 - 75 - 6081/4.0=19, 8060/2.1=17...(25) HG1 THR 37 - HB ILE 11 poor 9 63 - 13 - 2.8/154=3, ~9193=2...(5) HA VAL 14 - HB ILE 11 poor 7 59 - 13 - ~8735=2, 3.0/11225=1...(5) Peak 8060 from cnoeabs.peaks (5.32, 0.85, 17.61 ppm; 3.76 A): 2 out of 2 assignments used, quality = 0.95: HA ASP 26 + QG2 ILE 11 OK 83 100 - 83 - 8059/2.1=15...(34) HA PHE 10 + QG2 ILE 11 OK 73 100 - 73 - 6081/4.0=17, 8059/2.1=13...(27) Peak 8061 from cnoeabs.peaks (4.25, 0.85, 17.61 ppm; 3.83 A): 4 out of 10 assignments used, quality = 0.95: HA ILE 28 + QG2 ILE 11 OK 76 100 - 76 - 4.1/8762=15, 3.9/8053=12...(31) HA VAL 29 + QG2 ILE 11 OK 57 92 - 62 - 3.2/11211=11...(24) HA ALA 47 + QG2 ILE 11 OK 34 82 - 42 - ~8306=8, 2.1/166=6...(13) HA LEU 109 + QG2 ILE 11 OK 30 100 - 29 - 3001=4, 3.6/8736=3...(13) HA VAL 102 - QG2 ILE 11 OK 29 98 - 29 - 3.5/8736=4, 3.0/7279=3...(11) HA ALA 24 - QG2 ILE 11 OK 28 100 - 28 - 8148=4, 2.1/8149=3...(11) HB THR 74 - QG2 ILE 11 lone 8 81 - 10 - 2339/3.2=1 HA SER 38 - QG2 ILE 11 lone 6 96 - 6 - HA ASN 87 - QG2 ILE 11 lone 3 85 - 3 - HA3 GLY 106 - QG2 ILE 11 lone 2 91 - 2 - Peak 8062 from cnoeabs.peaks (4.25, 0.77, 13.56 ppm; 4.10 A): 4 out of 22 assignments used, quality = 0.98: HA ILE 28 + QD1 ILE 11 OK 74 100 - 74 - 8061/2.9=9, 9056/2.1=8...(28) HA VAL 29 + QD1 ILE 11 OK 61 98 - 62 - 10869/2.1=10, 8061/2.9=7...(23) HA ALA 24 + QD1 ILE 23 OK 61 95 - 64 - 8956/4.2=19...(15) HA ALA 47 + QD1 ILE 11 OK 50 93 - 54 - ~8306=12, 2.1/8303=12...(13) HA ILE 28 - QD1 ILE 23 OK 30 95 - 31 - 10771/3.2=2, 3.6/8908=2...(9) HA LEU 109 - QD1 ILE 11 OK 28 98 - 29 - 3.0/3008=4, 3.0/3016=4...(12) HA VAL 102 - QD1 ILE 11 OK 26 100 - 26 - 8061/2.9=3, 10869/2.1=3...(8) HA ALA 24 - QD1 ILE 11 OK 25 100 - 25 - 8061/2.9=3, 3.0/6297=3...(8) HA ALA 47 - QD1 ILE 23 OK 25 85 - 29 - 2.1/8303=8, ~8305=7...(9) HA LEU 109 - QD1 ILE 23 OK 20 91 - 22 - 3.0/3008=3, 3.0/3016=3...(8) HA VAL 29 - QD1 ILE 23 OK 19 92 - 21 - 3.5/650=3, 3.0/8908=2...(5) HA VAL 102 - QD1 ILE 23 OK 13 95 - 13 - 10772/4.2=2, 10771/3.2=1 HB THR 74 - QD1 ILE 11 OK 11 92 - 12 - 2339/4.2=1, 3.0/8058=1 HB THR 74 - QD1 ILE 23 lone 7 84 - 8 - 3.0/8058=1 HA SER 38 - QD1 ILE 11 lone 6 100 - 6 - HA SER 38 - QD1 ILE 23 lone 5 94 - 5 - HA ASN 87 - QD1 ILE 23 lone 3 64 - 4 - HA ASN 87 - QD1 ILE 11 lone 2 71 - 3 - HA3 GLY 106 - QD1 ILE 11 lone 2 98 - 2 - HA3 GLY 106 - QD1 ILE 23 lone 2 91 - 2 - HA HIS 59 - QD1 ILE 11 lone 1 61 - 2 - HA HIS 59 - QD1 ILE 23 lone 1 55 - 2 - Peak 8063 from cnoeabs.peaks (5.32, 0.77, 13.56 ppm; 4.59 A): 2 out of 4 assignments used, quality = 0.98: HA ASP 26 + QD1 ILE 11 OK 91 99 - 92 - 8060/2.9=21...(33) HA PHE 10 + QD1 ILE 11 OK 81 100 - 81 - 6081/4.9=19, 8060/2.9=18...(24) HA PHE 10 - QD1 ILE 23 OK 25 95 - 26 - 3.6/185=3, 3.0/8917=2...(6) HA ASP 26 - QD1 ILE 23 OK 22 94 - 23 - 8161/2.1=3, 3.6/192=3...(7) Peak 8069 from cnoeabs.peaks (3.82, 0.85, 23.88 ppm; 3.73 A): 5 out of 27 assignments used, quality = 0.94: HA ALA 73 + QD1 LEU 12 OK 67 100 - 67 - 8490/2.1=20, ~8494=10...(18) HA LYS 98 + QD1 LEU 51 OK 49 93 - 53 - 2691/2.1=7, 2692=6...(22) HA LYS 84 + QD1 LEU 12 OK 37 98 - 38 - 8078/2.1=6, 3207=5...(16) HB3 SER 105 + QD1 LEU 12 OK 27 100 - 27 - 8078/2.1=4, 3.9/232=3...(13) HB2 SER 105 + QD1 LEU 12 OK 27 100 - 27 - 8078/2.1=4, 3.9/232=3...(13) HA LYS 98 - QD1 LEU 12 OK 27 100 - 27 - 8078/2.1=4, 2692=3...(12) HA ALA 73 - QD1 LEU 51 OK 24 93 - 25 - ~8495=5, 8491/2.1=4...(7) HA LYS 84 - QD1 LEU 51 OK 21 90 - 24 - 3207=3, 10424/2.1=3...(7) HA ALA 73 - QG2 VAL 25 OK 14 98 - 15 - 8953/2.1=3, 8489=2...(7) HA LYS 98 - QG2 VAL 25 OK 14 98 - 14 - 8953/2.1=3, 2692=2, 3.7/8772=1 HB2 PHE 79 - QD1 LEU 12 OK 13 81 - 16 - ~10835=4, 8078/2.1=3...(4) HB3 SER 105 - QG2 VAL 25 OK 12 98 - 13 - 8953/2.1=2, ~8953=2...(4) HB2 SER 105 - QG2 VAL 25 OK 12 98 - 13 - 8953/2.1=2, ~8953=2...(4) HA LYS 84 - QG2 VAL 25 OK 12 96 - 12 - 8953/2.1=2, 3207=2 HB2 PHE 79 - QD1 LEU 51 OK 12 71 - 16 - ~1474=2, ~1466=2...(7) HB3 TRP 16 - QD1 LEU 12 OK 11 59 - 19 - 4.0/225=3, 8078/2.1=3...(8) HB3 SER 105 - QD1 LEU 51 lone 8 93 - 8 - 10424/2.1=1 HB2 SER 105 - QD1 LEU 51 lone 8 93 - 8 - 10424/2.1=1 HB3 TRP 16 - QG2 VAL 25 poor 8 57 - 13 - ~8833=3, 4.0/225=2...(5) HA3 GLY 32 - QG2 VAL 25 lone 4 92 - 4 - 8211/2.1=1 HB2 PHE 79 - QG2 VAL 25 lone 4 77 - 5 - HB3 TRP 16 - QD1 LEU 51 lone 3 51 - 5 - 4.0/225=1 HA3 GLY 32 - QD1 LEU 12 lone 2 95 - 2 - HA3 GLY 32 - QD1 LEU 51 lone 2 86 - 2 - HB3 SER 107 - QD1 LEU 12 lone 2 75 - 2 - HB3 SER 107 - QG2 VAL 25 lone 2 72 - 2 - HB3 SER 107 - QD1 LEU 51 lone 1 66 - 1 - Peak 8070 from cnoeabs.peaks (0.48, 1.53, 26.71 ppm; 3.85 A): 6 out of 15 assignments used, quality = 0.94: HG3 LYS 98 + HG LEU 12 OK 45 99 - 45 - 8768/3.0=6, ~8073=5...(19) QD2 LEU 51 + HG LEU 109 OK 41 99 - 42 - 1477/3.0=5, 9401/2.1=4...(22) QG2 VAL 14 + HG LEU 12 OK 40 93 - 43 - 8090=13, 8091/3.0=7...(12) HG12 ILE 77 + HG LEU 109 OK 36 94 - 39 - 2.1/10788=4, 2451/3.0=3...(22) QD2 LEU 51 + HG LEU 12 OK 30 100 - 30 - 8768/3.0=4, 1480/2.1=3...(11) HB2 LYS 52 + HG LEU 12 OK 28 99 - 29 - 8768/3.0=4, ~8074=2...(9) QD2 LEU 51 - HG LEU 36 OK 15 47 - 31 - 8324/3.0=6, 9401/2.1=3...(9) HB2 LYS 52 - HG LEU 36 OK 13 46 - 29 - 1512/2.1=3, ~1524=2...(16) HG12 ILE 77 - HG LEU 36 OK 11 42 - 27 - ~8512=2, ~8513=2...(14) HG12 ILE 77 - HG LEU 12 OK 11 95 - 11 - 2.1/10788=1, 8768/3.0=1 QG2 VAL 14 - HG LEU 109 poor 10 92 - 11 - 8090=3, 8090/3.0=1 HB2 LYS 52 - HG LEU 109 lone 9 98 - 10 - 4.0/3019=1 QG2 VAL 14 - HG LEU 36 poor 9 40 - 23 - 10852/3.0=4, ~8247=2...(7) HG3 LYS 98 - HG LEU 109 lone 5 99 - 5 - HG3 LYS 98 - HG LEU 36 lone 3 46 - 6 - Peak 8071 from cnoeabs.peaks (0.32, 0.85, 23.88 ppm; 2.80 A): 5 out of 15 assignments used, quality = 0.73: QG2 VAL 76 + QD1 LEU 12 OK 39 82 - 47 - 8504/2.1=14, ~9952=8...(16) QD2 LEU 55 + QG2 VAL 25 OK 25 97 - 26 - 8947/2.1=5, 9510=4...(8) QD2 LEU 55 + QD1 LEU 51 OK 22 91 - 24 - 9510=3, ~8324=2...(10) QG1 VAL 21 + QG2 VAL 25 OK 16 96 - 16 - 8947/2.1=3, 2.1/11149=2...(8) QD2 LEU 55 + QD1 LEU 12 OK 12 99 - 12 - 8504/2.1=2, 9510=2...(4) QG2 ILE 61 - QG2 VAL 25 poor 10 92 - 11 - 8947/2.1=3, 8150/2.1=2...(4) QG2 VAL 76 - QD1 LEU 51 poor 9 72 - 13 - 8503=2, 9955/2.1=2...(4) QG2 VAL 76 - QG2 VAL 25 poor 9 79 - 11 - 8947/2.1=2, 8503=1 QG1 VAL 21 - QD1 LEU 51 lone 8 90 - 9 - 8119/2.1=2, ~8120=1 QG1 VAL 21 - QD1 LEU 12 lone 6 98 - 6 - 8072/2.1=2 QG2 ILE 61 - QD1 LEU 51 lone 5 86 - 6 - 9624/3.9=1 HB2 LYS 58 - QG2 VAL 25 lone 4 74 - 6 - 8947/2.1=2 QG2 ILE 61 - QD1 LEU 12 lone 2 95 - 2 - HB2 LYS 58 - QD1 LEU 51 lone 2 67 - 3 - HB2 LYS 58 - QD1 LEU 12 lone 2 77 - 2 - Peak 8072 from cnoeabs.peaks (0.29, 0.63, 25.54 ppm; 3.07 A): 2 out of 3 assignments used, quality = 0.75: QG2 VAL 76 + QD2 LEU 12 OK 72 100 - 72 - 8504=32, 2.1/9952=17...(21) QD2 LEU 55 + QD2 LEU 12 OK 12 65 - 17 - 8504=5, 2.1/8777=2, 8071/2.1=2 QG1 VAL 21 - QD2 LEU 12 lone 9 97 - 10 - 2403/9952=2 Peak 8073 from cnoeabs.peaks (0.21, 0.63, 25.54 ppm; 3.65 A): 3 out of 3 assignments used, quality = 0.89: QG1 VAL 102 + QD2 LEU 12 OK 77 98 - 79 - 8526=36, 2.1/10212=22...(26) QB ALA 24 + QD2 LEU 12 OK 35 96 - 37 - 2.9/10846=7, 8772/2.1=5...(14) HG2 LYS 98 + QD2 LEU 12 OK 28 63 - 44 - 8769/3.1=5, 8772/2.1=4...(18) Peak 8074 from cnoeabs.peaks (0.95, 0.63, 25.54 ppm; 3.44 A): 6 out of 7 assignments used, quality = 0.94: QG1 VAL 76 + QD2 LEU 12 OK 71 98 - 73 - 2.1/8072=29, 2.1/9952=21...(21) QG1 VAL 25 + QD2 LEU 12 OK 37 90 - 41 - 2.1/231=6, 8944/2.1=5...(17) QG1 VAL 14 + QD2 LEU 12 OK 34 100 - 34 - ~8090=5, ~8091=3...(15) HG3 LYS 52 + QD2 LEU 12 OK 23 98 - 24 - 1546/3.1=2, 2.9/235=2...(7) QG2 THR 74 + QD2 LEU 12 OK 18 99 - 18 - 4.0/9908=3, 9956=2...(5) HB2 LEU 15 + QD2 LEU 12 OK 16 100 - 16 - 4.6/233=3, 4.0/10846=2 HG13 ILE 28 - QD2 LEU 12 lone 7 100 - 7 - Peak 8075 from cnoeabs.peaks (1.98, 0.63, 25.54 ppm; 3.43 A): 7 out of 18 assignments used, quality = 0.93: HB2 GLN 72 + QD2 LEU 12 OK 66 99 - 67 - 3.0/9881=14, 9879=13...(17) HB VAL 69 + QD2 LEU 12 OK 38 99 - 39 - ~9814=6, 3.0/9811=5...(17) HB ILE 90 + QD2 LEU 12 OK 33 100 - 33 - 3543/3.8=3, 3548=3...(15) HG13 ILE 90 + QD2 LEU 12 OK 22 81 - 28 - 9879=3, ~207=2...(12) HB3 GLN 27 + QD2 LEU 12 OK 14 100 - 14 - 4.0/233=3, 716/4.7=1 HB2 GLN 27 + QD2 LEU 12 OK 14 100 - 14 - 4.0/233=3, 707/4.7=1 HB3 GLU 101 + QD2 LEU 12 OK 13 68 - 20 - 4.1/8785=6, 4.0/240=3...(5) HB3 LEU 70 - QD2 LEU 12 poor 10 71 - 14 - 4.6/10846=3, ~10428=2, ~2203=1 HB2 GLU 54 - QD2 LEU 12 poor 9 85 - 10 - 9879=1 HB3 PRO 100 - QD2 LEU 12 lone 8 98 - 8 - 3.9/240=3 HB2 GLU 94 - QD2 LEU 12 lone 8 100 - 8 - 9879=1 HB3 GLN 89 - QD2 LEU 12 lone 7 81 - 8 - 1.8/236=1 HB VAL 6 - QD2 LEU 12 lone 5 98 - 5 - HB3 GLN 19 - QD2 LEU 12 lone 4 100 - 4 - HG3 PRO 100 - QD2 LEU 12 lone 4 92 - 4 - HG2 PRO 100 - QD2 LEU 12 lone 4 92 - 4 - HB2 LYS 31 - QD2 LEU 12 lone 3 100 - 3 - HB3 GLU 63 - QD2 LEU 12 lone 2 59 - 4 - 4.4/240=1 Peak 8076 from cnoeabs.peaks (2.27, 0.63, 25.54 ppm; 3.38 A): 4 out of 16 assignments used, quality = 0.94: HB3 GLN 72 + QD2 LEU 12 OK 68 100 - 68 - 3.0/9881=13, 8476=13...(21) HG2 GLN 72 + QD2 LEU 12 OK 57 93 - 62 - 1.8/9881=17, 9880=11...(19) HB3 GLU 75 + QD2 LEU 12 OK 31 100 - 32 - 4.6/8786=6, 8476=5...(6) HB2 GLU 75 + QD2 LEU 12 OK 31 100 - 32 - 4.6/8786=6, 8476=5...(6) HG2 GLN 96 - QD2 LEU 12 OK 19 99 - 19 - 9880=3, 3.0/8777=2...(5) HB2 GLN 86 - QD2 LEU 12 OK 17 99 - 17 - 3.0/9880=2, 1.8/236=1...(5) HG2 GLU 101 - QD2 LEU 12 OK 16 100 - 16 - 4.9/240=2, 10206/2.1=2...(4) HG3 GLU 101 - QD2 LEU 12 OK 16 99 - 16 - 4.9/240=2, 10206/2.1=2...(4) HG2 GLN 86 - QD2 LEU 12 OK 16 99 - 16 - 9880=2, 3.0/236=1 HG3 GLU 54 - QD2 LEU 12 OK 11 97 - 11 - 8344/2.1=2 HG2 GLN 89 - QD2 LEU 12 lone 6 79 - 8 - HG3 GLU 94 - QD2 LEU 12 lone 5 90 - 6 - HB2 GLN 19 - QD2 LEU 12 lone 4 98 - 4 - HG3 GLN 89 - QD2 LEU 12 lone 4 59 - 7 - HG2 GLN 49 - QD2 LEU 12 lone 3 88 - 4 - HB3 GLN 49 - QD2 LEU 12 lone 3 85 - 4 - Peak 8077 from cnoeabs.peaks (1.96, 0.85, 23.88 ppm; 3.16 A): 6 out of 54 assignments used, quality = 0.94: HB3 LEU 70 + QD1 LEU 51 OK 47 86 - 55 - 3.1/10428=11, ~9410=11...(15) HB2 GLN 72 + QD1 LEU 12 OK 44 84 - 53 - ~9881=7, 8075/2.1=6...(19) HB VAL 69 + QD1 LEU 51 OK 43 93 - 47 - ~11169=8, 11167=5...(19) HB VAL 69 + QD1 LEU 12 OK 36 100 - 37 - ~9814=5, 11167=4...(15) HB ILE 90 + QD1 LEU 12 OK 27 91 - 29 - 8075/2.1=3, 3543/3.8=2...(11) HG13 ILE 90 + QD1 LEU 12 OK 25 98 - 26 - 2.1/231=3, 1.8/10683=2...(11) HB2 GLU 54 - QG2 VAL 25 OK 17 97 - 18 - 3.0/8344=3, ~8343=2...(9) HB2 GLN 27 - QD1 LEU 12 OK 14 99 - 14 - 4.0/225=2, 8075/2.1=1, 11167=1 HB3 GLN 27 - QD1 LEU 12 OK 14 98 - 14 - 4.0/225=2, 8075/2.1=1, 11167=1 HB3 GLU 101 - QD1 LEU 12 OK 14 93 - 15 - 3.0/10204=2, 4.0/8525=2...(7) HB2 GLN 27 - QG2 VAL 25 OK 13 97 - 13 - 9017/4.1=2, 11168/2.1=2...(5) HB3 GLN 27 - QG2 VAL 25 OK 12 96 - 13 - 9017/4.1=2, 11168/2.1=2...(5) HB2 GLN 27 - QD1 LEU 51 OK 11 92 - 12 - ~10327=1, 10868/2.1=1 HB3 GLN 27 - QD1 LEU 51 OK 11 90 - 12 - ~10327=1, 10868/2.1=1 HB3 LEU 70 - QD1 LEU 12 OK 11 95 - 11 - 3.1/10428=3, ~2203=1 HG2 PRO 100 - QG2 VAL 25 OK 10 98 - 10 - 10186/3.2=2, ~2776=1...(4) HG3 PRO 100 - QG2 VAL 25 OK 10 98 - 10 - 10186/3.2=2, ~2776=1...(4) HB3 LEU 70 - QG2 VAL 25 poor 10 92 - 10 - 3.1/10428=2 HB2 GLU 54 - QD1 LEU 12 lone 9 99 - 9 - 3.0/8344=1 HB2 GLN 72 - QG2 VAL 25 poor 9 81 - 11 - ~8950=1, 3.0/9868=1, 8952/2.1=1 HB3 PRO 100 - QG2 VAL 25 poor 9 76 - 11 - ~8583=2, 3.9/8525=1...(5) HB VAL 69 - QG2 VAL 25 lone 7 98 - 7 - 11168/2.1=1 HB3 GLN 89 - QD1 LEU 12 lone 7 98 - 7 - HB3 GLU 101 - QG2 VAL 25 lone 7 90 - 8 - 4.0/8525=1, 3.0/10204=1 HG13 ILE 90 - QG2 VAL 25 lone 6 96 - 7 - HB ILE 90 - QG2 VAL 25 lone 6 88 - 7 - HB2 GLU 54 - QD1 LEU 51 lone 6 92 - 7 - 1623/3.9=1, 3.0/8344=1 HB3 PRO 100 - QD1 LEU 12 lone 6 79 - 7 - 3.9/8525=2, 4.9/10204=1 HB VAL 6 - QD1 LEU 51 lone 5 71 - 7 - HB2 GLN 72 - QD1 LEU 51 lone 5 74 - 7 - 4.6/8081=1 HB2 LYS 31 - QG2 VAL 25 lone 5 95 - 5 - HG13 ILE 90 - QD1 LEU 51 lone 5 90 - 5 - HB ILE 90 - QD1 LEU 51 lone 5 81 - 6 - HB2 GLU 94 - QD1 LEU 12 lone 4 97 - 5 - HG3 PRO 100 - QD1 LEU 12 lone 4 100 - 4 - HG2 PRO 100 - QD1 LEU 12 lone 4 100 - 4 - HB3 GLN 19 - QD1 LEU 12 lone 4 97 - 4 - HB VAL 6 - QD1 LEU 12 lone 4 81 - 4 - HB3 GLU 63 - QG2 VAL 25 lone 3 85 - 4 - HB3 GLU 63 - QD1 LEU 12 lone 3 88 - 3 - HB3 GLU 101 - QD1 LEU 51 lone 3 83 - 3 - HB3 GLN 89 - QG2 VAL 25 lone 3 96 - 3 - HB2 LYS 31 - QD1 LEU 12 lone 3 98 - 3 - HB3 GLN 19 - QG2 VAL 25 lone 3 94 - 3 - 4.6/8116=1 HB2 GLU 94 - QG2 VAL 25 lone 2 94 - 3 - HB2 GLU 94 - QD1 LEU 51 lone 2 88 - 3 - HB2 LYS 31 - QD1 LEU 51 lone 2 89 - 3 - HG2 PRO 100 - QD1 LEU 51 lone 2 93 - 2 - HG3 PRO 100 - QD1 LEU 51 lone 2 93 - 2 - HB3 GLU 63 - QD1 LEU 51 lone 2 78 - 2 - HB VAL 6 - QG2 VAL 25 lone 2 77 - 2 - HB3 PRO 100 - QD1 LEU 51 lone 2 69 - 2 - HB3 GLN 19 - QD1 LEU 51 lone 1 88 - 1 - HB3 GLN 89 - QD1 LEU 51 lone 1 90 - 1 - Peak 8078 from cnoeabs.peaks (3.81, 0.63, 25.54 ppm; 3.13 A): 7 out of 10 assignments used, quality = 0.89: HA ALA 73 + QD2 LEU 12 OK 64 100 - 65 - 8490=22, 2.1/8494=12...(20) HA LYS 84 + QD2 LEU 12 OK 28 100 - 28 - 3208/2.1=3, 3207/2.1=3...(9) HA LYS 98 + QD2 LEU 12 OK 20 100 - 20 - 3.7/8073=3, 3.0/235=2...(6) HB2 SER 105 + QD2 LEU 12 OK 17 100 - 18 - 3.9/240=3, 3.0/234=2...(5) HB3 SER 105 + QD2 LEU 12 OK 17 100 - 18 - 3.9/240=3, 3.0/234=2...(5) HB2 PHE 79 + QD2 LEU 12 OK 15 91 - 16 - 2.4/10835=4, 4.4/10509=3...(5) HB3 TRP 16 + QD2 LEU 12 OK 11 73 - 16 - 4.0/233=3, 3.0/234=2 HA TRP 80 - QD2 LEU 12 poor 7 59 - 11 - 2.9/10002=2, 10004=2 HA3 GLY 32 - QD2 LEU 12 lone 1 87 - 1 - HB3 SER 107 - QD2 LEU 12 lone 1 61 - 1 - Peak 8080 from cnoeabs.peaks (8.38, 0.63, 25.54 ppm; 3.64 A): 6 out of 7 assignments used, quality = 0.94: H ALA 73 + QD2 LEU 12 OK 76 100 - 76 - 8488=21, 3.0/8490=15...(24) H VAL 103 + QD2 LEU 12 OK 44 99 - 44 - 4.3/8526=15...(9) H ILE 77 + QD2 LEU 12 OK 29 63 - 45 - 4.2/8072=17, 4.4/9952=13...(7) H ASP 18 + QD2 LEU 12 OK 20 95 - 21 - 4.9/10212=6, 4.6/215=4...(7) H ASP 53 + QD2 LEU 12 OK 13 100 - 13 - 4.8/8074=2, 6667/3.1=1 H GLU 110 + QD2 LEU 12 OK 12 81 - 15 - 8488=3, 4.2/237=2 H TRP 48 - QD2 LEU 12 lone 7 77 - 9 - ~9314=1 Peak 8081 from cnoeabs.peaks (8.41, 0.85, 23.88 ppm; 3.52 A): 8 out of 18 assignments used, quality = 0.87: H ALA 73 + QD1 LEU 12 OK 46 81 - 57 - 8488/2.1=12, ~8490=7...(19) H TRP 48 + QD1 LEU 51 OK 36 93 - 39 - ~9405=7, 10421/2.1=6...(12) H ALA 73 + QD1 LEU 51 OK 19 71 - 27 - 10421/2.1=5, ~8495=3...(9) H ASP 53 + QD1 LEU 51 OK 19 77 - 24 - 10421/2.1=6, 6659/3.9=4...(8) H ASP 18 + QD1 LEU 12 OK 17 99 - 17 - 8080/2.1=2, 4.6/228=2...(9) H VAL 103 + QD1 LEU 12 OK 17 68 - 25 - 8080/2.1=5, 4.3/8772=4...(10) H ALA 73 + QG2 VAL 25 OK 11 77 - 14 - 8487=1, ~8953=1, 2.9/8492=1 H ASP 18 + QD1 LEU 51 OK 10 92 - 11 - 10421/2.1=2, 6658/4.6=2 H ASP 53 - QD1 LEU 12 poor 10 87 - 11 - 8080/2.1=2 H LEU 55 - QG2 VAL 25 poor 9 66 - 14 - 4.5/8071=3, 9505=2...(5) H TRP 48 - QD1 LEU 12 lone 9 100 - 9 - 9313/2.1=1, 3.0/9317=1, ~9314=1 H LEU 55 - QD1 LEU 51 poor 7 60 - 12 - 4.5/8071=3, 10420/3.9=2...(4) H TRP 48 - QG2 VAL 25 lone 6 98 - 6 - 4.6/8969=1, 3.6/10905=1 H VAL 103 - QD1 LEU 51 lone 6 58 - 10 - 10421/2.1=2, 4.3/8772=1 H ASP 53 - QG2 VAL 25 lone 5 84 - 7 - H LEU 55 - QD1 LEU 12 lone 5 70 - 7 - 4.5/8071=1 H ASP 18 - QG2 VAL 25 lone 5 98 - 5 - H VAL 103 - QG2 VAL 25 lone 4 64 - 6 - 4.3/8772=1 Peak 8084 from cnoeabs.peaks (5.50, 0.50, 23.02 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.79: HA ILE 23 + QG2 VAL 14 OK 79 99 - 80 - 8814/2.1=26, 8925=20...(14) Peak 8085 from cnoeabs.peaks (5.28, 0.50, 23.02 ppm; 3.62 A): 0 out of 3 assignments used, low quality = 0.27: HA PHE 104 - QG2 VAL 14 OK 27 77 - 35 - 10803/4.0=14, 3.7/8818=7...(7) HA ASP 26 - QG2 VAL 14 lone 5 71 - 7 - ~6315=1, ~682=1 HA THR 33 - QG2 VAL 14 lone 5 81 - 6 - 10803/4.0=3 Peak 8090 from cnoeabs.peaks (1.52, 0.50, 23.02 ppm; 3.44 A): 3 out of 10 assignments used, quality = 0.63: HG LEU 12 + QG2 VAL 14 OK 33 100 - 33 - 3.0/8091=6, 2.1/8812=5...(9) QB ALA 73 + QG2 VAL 14 OK 28 100 - 28 - 8495=6, 2.1/8491=4...(9) HB3 LEU 51 + QG2 VAL 14 OK 23 61 - 38 - 4.0/8816=4, 3.1/8812=4...(17) HB3 LYS 84 - QG2 VAL 14 lone 7 100 - 7 - HG LEU 109 - QG2 VAL 14 lone 7 98 - 7 - 8070=1 HD2 LYS 88 - QG2 VAL 14 lone 5 100 - 4 - HD3 LYS 88 - QG2 VAL 14 lone 5 100 - 4 - HB3 LEU 109 - QG2 VAL 14 lone 4 71 - 6 - HB3 LEU 83 - QG2 VAL 14 lone 3 68 - 4 - HB3 LYS 58 - QG2 VAL 14 lone 2 75 - 2 - Peak 8091 from cnoeabs.peaks (1.86, 0.50, 23.02 ppm; 3.93 A): 4 out of 11 assignments used, quality = 0.87: HB VAL 76 + QG2 VAL 14 OK 64 99 - 65 - 2.1/10854=22, 9951=13...(19) HB3 LEU 12 + QG2 VAL 14 OK 42 99 - 42 - 3.0/8090=9, 4.5/8792=7...(12) HB VAL 103 + QG2 VAL 14 OK 29 96 - 30 - 8531/4.0=12...(6) HB2 LEU 17 + QG2 VAL 14 OK 12 100 - 13 - 3.1/10303=3, 3.1/8812=1 HB3 GLU 56 - QG2 VAL 14 lone 7 90 - 8 - 4.0/352=2, 1719/4.0=2 HB2 GLN 89 - QG2 VAL 14 lone 3 100 - 3 - HB3 GLN 86 - QG2 VAL 14 lone 3 88 - 4 - HB3 GLN 96 - QG2 VAL 14 lone 3 94 - 3 - HB3 GLU 110 - QG2 VAL 14 lone 2 84 - 3 - HB2 GLU 110 - QG2 VAL 14 lone 1 65 - 2 - HB3 ARG 44 - QG2 VAL 14 lone 1 77 - 2 - Peak 8095 from cnoeabs.peaks (0.24, 0.50, 23.02 ppm; 2.99 A): 3 out of 3 assignments used, quality = 0.71: HG2 LYS 98 + QG2 VAL 14 OK 43 98 - 44 - 2721=7, 10853/2.1=6...(19) QG1 VAL 102 + QG2 VAL 14 OK 39 99 - 40 - 8527=14, 10853/2.1=6...(8) QB ALA 24 + QG2 VAL 14 OK 18 57 - 32 - 2.9/8937=8, ~8955=4...(11) Peak 8099 from cnoeabs.peaks (3.82, 0.44, 23.32 ppm; 3.18 A): 6 out of 18 assignments used, quality = 0.91: HB3 SER 105 + QD2 LEU 15 OK 55 100 - 55 - 10251=20, 1.8/10251=14...(13) HB2 SER 105 + QD2 LEU 15 OK 55 100 - 55 - 10251=20, 1.8/10251=14...(13) HA LYS 98 + HG3 LYS 98 OK 28 37 - 76 - 3.7=63, 2747/3.0=7...(13) HA LYS 84 + QD2 LEU 15 OK 20 98 - 20 - 8830/2.1=2, 3207/2.1=2...(7) HB3 SER 105 + HG3 LYS 98 OK 11 37 - 29 - 2747/3.0=3, 2707/3.0=3...(13) HB2 SER 105 + HG3 LYS 98 OK 11 37 - 29 - 2747/3.0=3, 2707/3.0=3...(13) HB3 TRP 16 - QD2 LEU 15 poor 9 59 - 16 - 4.0/411=8, 4.3/8823=2...(4) HA ALA 73 - HG3 LYS 98 poor 9 37 - 25 - 9903/1.8=4, 2.1/8495=3...(9) HA ALA 73 - QD2 LEU 15 lone 9 100 - 9 - 8830/2.1=1, 9905/3.1=1 HA LYS 98 - QD2 LEU 15 lone 8 100 - 8 - 8830/2.1=1 HA LYS 84 - HG3 LYS 98 poor 6 35 - 18 - 2747/3.0=2, 2707/3.0=2...(5) HB2 PHE 79 - QD2 LEU 15 lone 5 81 - 6 - 4.7/404=1, 2509/4.8=1 HB2 PHE 79 - HG3 LYS 98 poor 3 26 - 13 - 2697/3.0=2, 2707/3.0=2...(7) HB3 SER 107 - QD2 LEU 15 lone 1 75 - 1 - HB3 TRP 16 - HG3 LYS 98 lone 1 17 - 5 - HA3 GLY 32 - QD2 LEU 15 lone 1 95 - 1 - HA3 GLY 32 - HG3 LYS 98 lone 1 33 - 2 - HB3 SER 107 - HG3 LYS 98 lone 0 23 - 1 - Peak 8101 from cnoeabs.peaks (6.34, 0.12, 23.78 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.90: QE TYR 39 + QD1 LEU 15 OK 90 99 - 92 - 2.2/8822=41, 8104/2.1=40...(12) HE21 GLN 50 - QD1 LEU 15 poor 8 73 - 10 - 8104/2.1=3, 5552/8822=3...(4) Peak 8102 from cnoeabs.peaks (6.94, 0.12, 23.78 ppm; 4.34 A): 6 out of 10 assignments used, quality = 0.90: QE PHE 41 + QD1 LEU 15 OK 53 77 - 68 - 2.2/8821=20, ~8824=13...(17) QD PHE 41 + QD1 LEU 15 OK 41 65 - 63 - 3.8/8821=15...(15) H LEU 17 + QD1 LEU 15 OK 34 96 - 35 - 4.8/10210=11, 8823/2.1=7...(9) H ILE 61 + QD1 LEU 15 OK 24 68 - 35 - 2.9/1905=7, 3.9/1913=6...(8) HZ3 TRP 48 + QD1 LEU 15 OK 19 100 - 19 - 8823/2.1=4, 10819/3.1=3...(7) HZ PHE 99 + QD1 LEU 15 OK 12 100 - 12 - 8823/2.1=3, 474/2.1=1 HE21 GLN 72 - QD1 LEU 15 lone 5 92 - 6 - HD22 ASN 108 - QD1 LEU 15 lone 4 94 - 4 - HE22 GLN 19 - QD1 LEU 15 lone 3 100 - 3 - HD2 HIS 7 - QD1 LEU 15 lone 3 93 - 3 - Peak 8104 from cnoeabs.peaks (6.34, 0.44, 23.32 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.77: QE TYR 39 + QD2 LEU 15 OK 77 98 - 78 - 8101/2.1=27, 2.2/8825=25...(10) HE21 GLN 50 - QD2 LEU 15 lone 5 71 - 7 - 8101/2.1=2, 5552/8825=2 QE TYR 39 - HG3 LYS 98 lone 3 35 - 9 - 10738=1, 11051/3.0=1...(4) HE21 GLN 50 - HG3 LYS 98 lone 1 22 - 5 - 9389/4.9=4 Peak 8112 from cnoeabs.peaks (6.91, 2.21, 45.42 ppm; 4.12 A): 5 out of 8 assignments used, quality = 0.70: HE22 GLN 19 + HB2 ASN 20 OK 43 81 - 54 - 8113/1.8=12, 1.7/561=10...(12) HH2 TRP 80 + HB2 ASN 20 OK 20 73 - 27 - 8113/1.8=8, ~10512=7...(5) HZ PHE 99 + HB2 ASN 20 OK 16 87 - 19 - 3.8/10730=5, 5.8/10163=4...(5) QD PHE 41 + HB2 ASN 20 OK 13 100 - 13 - 8113/1.8=5, ~10406=4 H LEU 17 + HB2 ASN 20 OK 11 97 - 11 - 8113/1.8=3, 4.8/8595=2...(4) H ASP 65 - HB2 ASN 20 lone 5 82 - 6 - 8113/1.8=3 H TRP 60 - HB2 ASN 20 lone 4 79 - 5 - 8113/1.8=2, 6784/4.1=1 HZ3 TRP 48 - HB2 ASN 20 lone 2 75 - 2 - Peak 8113 from cnoeabs.peaks (6.90, 2.45, 45.42 ppm; 4.27 A): 3 out of 7 assignments used, quality = 0.59: HE22 GLN 19 + HB3 ASN 20 OK 37 63 - 59 - 8112/1.8=15, 1.7/568=9...(14) HH2 TRP 80 + HB3 ASN 20 OK 24 88 - 28 - ~10512=7, 8112/1.8=7...(5) QD PHE 41 + HB3 ASN 20 OK 14 100 - 14 - 2.2/10406=6, 8112/1.8=5 H LEU 17 - HB3 ASN 20 poor 10 88 - 11 - 8112/1.8=4, 4.8/8596=2...(4) HZ PHE 99 - HB3 ASN 20 poor 9 71 - 13 - 8112/1.8=6, 5.9/565=4...(4) H ASP 65 - HB3 ASN 20 lone 7 94 - 8 - 8112/1.8=2, 6846=2 H TRP 60 - HB3 ASN 20 lone 5 92 - 6 - 6784/4.1=1, 8112/1.8=1 Peak 8117 from cnoeabs.peaks (3.16, 0.31, 20.01 ppm; 3.65 A): 4 out of 8 assignments used, quality = 0.80: HB3 TRP 42 + QG1 VAL 21 OK 44 99 - 44 - 5.3/10860=12...(11) HB2 TRP 42 + QG1 VAL 21 OK 44 99 - 44 - 5.3/10860=12...(11) HA LYS 52 + QG1 VAL 21 OK 23 99 - 24 - 3.0/8119=4, 8869/2.1=3...(8) HB2 TRP 16 + QG1 VAL 21 OK 15 85 - 18 - ~10988=4, 4.3/10862=3...(5) HB3 ASP 46 - QG1 VAL 21 lone 5 100 - 5 - 11067/4.0=1 HB2 HIS 59 - QG1 VAL 21 lone 3 93 - 3 - HB3 HIS 59 - QG1 VAL 21 lone 3 91 - 3 - HB3 ASN 85 - QG1 VAL 21 lone 2 84 - 3 - Peak 8118 from cnoeabs.peaks (3.40, 0.31, 20.01 ppm; 3.78 A): 3 out of 3 assignments used, quality = 0.84: HA ILE 77 + QG1 VAL 21 OK 76 100 - 76 - 3.2/8865=24, 8511=23...(14) HB3 PHE 40 + QG1 VAL 21 OK 20 100 - 20 - 8870/2.1=4, 4.5/8880=4...(5) HB3 TRP 48 + QG1 VAL 21 OK 17 100 - 17 - 8870/2.1=4, 2439/8865=3...(4) Peak 8119 from cnoeabs.peaks (0.50, 0.31, 20.01 ppm; 3.64 A): 4 out of 5 assignments used, quality = 0.87: HG12 ILE 77 + QG1 VAL 21 OK 66 100 - 66 - 3.1/8865=23, 8120/2.1=15...(9) QG2 VAL 14 + QG1 VAL 21 OK 40 100 - 40 - 10854=12, 8120/2.1=10...(8) HB2 LYS 52 + QG1 VAL 21 OK 24 87 - 28 - 8120/2.1=6, 3.0/8117=5...(8) QD2 LEU 51 + QG1 VAL 21 OK 18 92 - 19 - 8120/2.1=4, 2.1/8071=2...(6) HG3 LYS 98 - QG1 VAL 21 lone 8 90 - 9 - 8120/2.1=2, 4.8/8875=1 Peak 8120 from cnoeabs.peaks (0.50, 0.70, 22.15 ppm; 3.42 A): 4 out of 5 assignments used, quality = 0.73: HG12 ILE 77 + QG2 VAL 21 OK 46 100 - 46 - 8119/2.1=13, ~8865=11...(8) QG2 VAL 14 + QG2 VAL 21 OK 30 100 - 30 - 10854/2.1=10, 2.1/8121=5...(9) HB2 LYS 52 + QG2 VAL 21 OK 18 87 - 21 - 8119/2.1=5, 2.9/11149=3...(7) QD2 LEU 51 + QG2 VAL 21 OK 12 92 - 13 - 8119/2.1=4, 10910/8870=1 HG3 LYS 98 - QG2 VAL 21 lone 5 90 - 5 - 8119/2.1=2 Peak 8121 from cnoeabs.peaks (0.96, 0.70, 22.15 ppm; 2.79 A): 6 out of 7 assignments used, quality = 0.83: HG13 ILE 28 + QG2 VAL 21 OK 47 100 - 47 - 781=10, 1.8/773=7...(16) QG1 VAL 76 + QG2 VAL 21 OK 35 96 - 36 - 8500=17, 2.1/592=6...(7) QG1 VAL 14 + QG2 VAL 21 OK 19 99 - 19 - 2.1/8120=6, ~10854=3...(5) QG1 VAL 25 + QG2 VAL 21 OK 19 93 - 20 - 4.0/8884=4, 8947/2.1=3...(7) HG3 LYS 52 + QG2 VAL 21 OK 15 96 - 16 - 1.8/11149=3, 2.9/8120=3...(5) QG2 THR 74 + QG2 VAL 21 OK 12 100 - 12 - 8500=5, 2415/2.1=1, 4.0/594=1 HB2 LEU 15 - QG2 VAL 21 lone 8 100 - 8 - 4.0/8881=2, 11195/4.3=1 Peak 8125 from cnoeabs.peaks (0.44, 0.13, 21.17 ppm; 3.66 A): 2 out of 6 assignments used, quality = 0.80: QD2 LEU 15 + QB ALA 22 OK 73 100 - 73 - 3.1/8127=14, 409=14...(19) QD1 LEU 55 + QB ALA 22 OK 25 100 - 25 - 9511=4, 1687/2.9=3...(9) HB2 LYS 52 - QB ALA 22 poor 10 65 - 15 - 2.9/8127=3, 3.4/8128=2...(6) QD1 LEU 70 - QB ALA 22 lone 6 96 - 6 - QD2 LEU 51 - QB ALA 22 lone 5 57 - 8 - 2.1/8126=2, 4.6/8889=2 HG3 LYS 98 - QB ALA 22 lone 3 61 - 5 - Peak 8126 from cnoeabs.peaks (0.84, 0.13, 21.17 ppm; 3.15 A): 5 out of 16 assignments used, quality = 0.85: HG LEU 15 + QB ALA 22 OK 61 100 - 61 - 2.1/8125=15, 3.0/8127=11...(16) QG2 ILE 23 + QB ALA 22 OK 27 61 - 43 - 4.0/602=13, 8911/2.1=7...(11) QD2 LEU 17 + QB ALA 22 OK 23 100 - 24 - 10210=7, 2.1/393=3...(6) QD1 LEU 17 + QB ALA 22 OK 23 100 - 23 - 2.1/10210=6, 393=4...(6) QG2 VAL 25 + QB ALA 22 OK 13 100 - 13 - 8155/4.9=4, 2.1/8127=2 QD1 LEU 51 - QB ALA 22 lone 9 96 - 10 - 8155/4.9=3, 4.6/8889=1 QD1 LEU 12 - QB ALA 22 lone 8 100 - 8 - 8155/4.9=4 QG2 VAL 102 - QB ALA 22 lone 8 100 - 8 - 10210=3 HB2 LYS 84 - QB ALA 22 lone 7 100 - 7 - 3.0/8128=1 QG2 ILE 11 - QB ALA 22 lone 5 99 - 5 - QG2 VAL 6 - QB ALA 22 lone 4 100 - 4 - QG1 VAL 6 - QB ALA 22 lone 4 100 - 4 - QD1 ILE 67 - QB ALA 22 lone 3 57 - 6 - 2.1/8128=1 HD2 LYS 98 - QB ALA 22 lone 3 84 - 4 - QD1 LEU 109 - QB ALA 22 lone 2 100 - 2 - QG1 VAL 103 - QB ALA 22 lone 1 77 - 1 - Peak 8127 from cnoeabs.peaks (0.94, 0.13, 21.17 ppm; 3.39 A): 3 out of 7 assignments used, quality = 0.74: HB2 LEU 15 + QB ALA 22 OK 61 96 - 64 - 1.8/8128=16, 3.1/8125=14...(16) QG1 VAL 14 + QB ALA 22 OK 24 100 - 24 - 4.2/8887=9, 8814/4.9=9, ~8815=4 HG3 LYS 52 + QB ALA 22 OK 13 100 - 13 - 2.9/8128=2, 2.9/8125=2...(4) QG1 VAL 25 - QB ALA 22 poor 9 70 - 12 - 8961/4.9=4, 2.1/8126=2, 8949=1 HG13 ILE 28 - QB ALA 22 lone 8 98 - 8 - ~6275=3, ~8911=1 QG1 VAL 76 - QB ALA 22 lone 6 100 - 6 - 2345/2.9=1 QG2 THR 74 - QB ALA 22 lone 4 91 - 5 - Peak 8128 from cnoeabs.peaks (1.22, 0.13, 21.17 ppm; 3.35 A): 3 out of 9 assignments used, quality = 0.83: HB3 LEU 15 + QB ALA 22 OK 66 100 - 67 - 1.8/8127=17, 385=16...(16) HG13 ILE 23 + QB ALA 22 OK 42 99 - 43 - 4.9/602=11, 8910/2.1=9...(10) HD2 LYS 52 + QB ALA 22 OK 13 85 - 16 - 2.9/8127=3, 6287/3.7=2...(8) HG2 LYS 84 - QB ALA 22 lone 8 98 - 8 - 6287/3.7=1 HD2 LYS 84 - QB ALA 22 lone 6 94 - 7 - HG12 ILE 67 - QB ALA 22 lone 6 79 - 7 - 6287/3.7=1 HB2 LEU 83 - QB ALA 22 lone 5 93 - 5 - 6287/3.7=2 HG2 LYS 88 - QB ALA 22 lone 5 90 - 5 - 636/4.9=1, 6287/3.7=1 HB2 LEU 12 - QB ALA 22 lone 1 61 - 2 - 3.1/8126=1 Peak 8129 from cnoeabs.peaks (2.03, 0.13, 21.17 ppm; 3.45 A): 2 out of 6 assignments used, quality = 0.79: HB2 TYR 39 + QB ALA 22 OK 75 100 - 75 - 2.5/8134=30, 1.8/8130=26...(7) HG3 GLN 50 + QB ALA 22 OK 14 99 - 14 - 1.8/11150=3, 3.5/8890=3...(8) QE MET 92 - QB ALA 22 lone 6 100 - 7 - 11027/8130=2 HG2 PRO 35 - QB ALA 22 lone 3 75 - 4 - HB2 GLN 49 - QB ALA 22 lone 2 81 - 2 - HB3 PRO 100 - QB ALA 22 lone 1 59 - 1 - Peak 8130 from cnoeabs.peaks (2.50, 0.13, 21.17 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.78: HB3 TYR 39 + QB ALA 22 OK 78 99 - 79 - 2.5/8134=35, 1.8/8129=30...(7) HB2 ASP 53 - QB ALA 22 lone 7 92 - 8 - 1113/8134=2, 1105/8129=1, 9202=1 HG3 GLN 81 - QB ALA 22 lone 4 100 - 4 - HG3 GLN 86 - QB ALA 22 lone 4 100 - 4 - HE3 LYS 13 - QB ALA 22 lone 4 96 - 4 - Peak 8132 from cnoeabs.peaks (4.61, 0.13, 21.17 ppm; 3.64 A): 2 out of 4 assignments used, quality = 0.78: HA PHE 41 + QB ALA 22 OK 75 100 - 75 - 9234=26, 8133/2.1=22...(11) HA ASN 71 + QB ALA 22 OK 13 96 - 13 - 8133/2.1=4, 8923/3.7=3...(4) HB THR 37 - QB ALA 22 lone 9 93 - 10 - 8133/2.1=3, 8923/3.7=2, ~9176=1 HA THR 8 - QB ALA 22 lone 5 95 - 5 - 8133/2.1=2, 8923/3.7=1 Peak 8133 from cnoeabs.peaks (4.61, 5.61, 47.96 ppm; 3.85 A): 2 out of 4 assignments used, quality = 0.70: HA PHE 41 + HA ALA 22 OK 65 100 - 66 - 8132/2.1=27, 8923/3.6=13...(10) HA ASN 71 + HA ALA 22 OK 12 96 - 12 - 8132/2.1=5, 8923/3.6=4 HB THR 37 - HA ALA 22 lone 9 94 - 10 - 8132/2.1=3, 8923/3.6=2, ~9176=2 HA THR 8 - HA ALA 22 lone 5 96 - 5 - 8132/2.1=2, 8923/3.6=2 Peak 8134 from cnoeabs.peaks (6.60, 0.13, 21.17 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.77: QD TYR 39 + QB ALA 22 OK 77 100 - 77 - 2.5/8129=23, 2.5/8130=22...(10) Peak 8135 from cnoeabs.peaks (6.91, 0.13, 21.17 ppm; 3.48 A): 2 out of 8 assignments used, quality = 0.68: QD PHE 41 + QB ALA 22 OK 61 98 - 63 - 2.2/11151=18...(10) H LEU 17 + QB ALA 22 OK 18 99 - 18 - 8841/5.0=6, 4.8/10210=3...(5) H TRP 60 - QB ALA 22 lone 6 68 - 9 - 4.6/11151=3, 8891/2.1=1, 10455=1 H ASP 65 - QB ALA 22 lone 5 71 - 6 - 6840/3.7=1, 8891/2.1=1 HZ PHE 99 - QB ALA 22 lone 3 94 - 4 - HH2 TRP 80 - QB ALA 22 lone 3 61 - 5 - 2.5/11152=2 HE22 GLN 19 - QB ALA 22 lone 3 90 - 3 - HZ3 TRP 48 - QB ALA 22 lone 2 85 - 3 - Peak 8137 from cnoeabs.peaks (9.07, 0.13, 21.17 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.87: H PHE 40 + QB ALA 22 OK 87 100 - 87 - 8280=31, 8895/3.7=23...(11) Peak 8139 from cnoeabs.peaks (0.48, 1.77, 41.91 ppm; 3.56 A): 6 out of 6 assignments used, quality = 0.95: QG2 VAL 14 + HB ILE 23 OK 59 91 - 65 - 8084/3.0=20, 10852=11...(14) QD2 LEU 51 + HB ILE 23 OK 47 100 - 48 - 8324=10, 8324/3.0=6...(16) HB2 LYS 52 + HB ILE 23 OK 43 99 - 43 - 8140/2.1=6, 8144/3.2=5...(18) HG12 ILE 77 + HB ILE 23 OK 42 93 - 45 - 2.1/8930=7, 8140/2.1=6...(15) QD2 LEU 15 + HB ILE 23 OK 16 57 - 28 - ~8926=4, 4.8/618=3...(11) HG3 LYS 98 + HB ILE 23 OK 11 100 - 11 - 8140/2.1=2, 8142/3.0=1...(6) Peak 8140 from cnoeabs.peaks (0.48, 0.80, 17.01 ppm; 2.72 A): 6 out of 15 assignments used, quality = 0.87: QG2 VAL 14 + QG2 ILE 23 OK 42 95 - 45 - 8084/3.2=11, 3.2/10770=6...(13) QD2 LEU 51 + QG2 ILE 23 OK 31 99 - 31 - 8324/2.1=5, 9401=4...(10) HB2 LYS 52 + QG2 ILE 23 OK 29 98 - 30 - 8139/2.1=4, 8144/3.3=3...(9) HG12 ILE 77 + QG2 ILE 23 OK 29 96 - 30 - 8139/2.1=4, 8144/3.3=3...(13) HB2 LYS 52 + QG2 ILE 28 OK 24 87 - 27 - 2.9/1543=2, 3.4/1554=1...(8) QG2 VAL 14 + QG2 ILE 28 OK 14 82 - 17 - 3.2/10770=3, 356/3.2=1...(5) HG3 LYS 98 - QG2 ILE 23 lone 9 99 - 9 - 1.8/8141=1, 8139/2.1=1 QD2 LEU 51 - QG2 ILE 28 lone 7 89 - 8 - 9401=1 HB2 LYS 52 - QG2 ILE 90 lone 6 84 - 7 - HG12 ILE 77 - QG2 ILE 28 lone 5 84 - 6 - QD2 LEU 51 - QG2 ILE 90 lone 4 86 - 5 - QG2 VAL 14 - QG2 ILE 90 lone 4 79 - 5 - HG3 LYS 98 - QG2 ILE 28 lone 3 88 - 3 - HG12 ILE 77 - QG2 ILE 90 lone 2 81 - 3 - HG3 LYS 98 - QG2 ILE 90 lone 2 85 - 2 - Peak 8141 from cnoeabs.peaks (0.29, 0.80, 17.01 ppm; 3.59 A): 5 out of 9 assignments used, quality = 0.71: QG1 VAL 21 + QG2 ILE 28 OK 44 80 - 55 - 2.1/11149=11, 587/3.2=8...(18) QG2 VAL 76 + QG2 ILE 28 OK 21 90 - 23 - 2.1/10929=4, 10927=3...(7) QG1 VAL 21 + QG2 ILE 90 OK 15 77 - 20 - 2.1/11149=3, ~10933=2...(7) QG2 VAL 76 + QG2 ILE 23 OK 14 100 - 14 - 10927=2, 2.1/10929=2 QG1 VAL 21 + QG2 ILE 23 OK 11 93 - 12 - 2.1/11149=2, 11148=2 HG2 LYS 98 - QG2 ILE 23 poor 8 61 - 12 - 1.8/8140=2, 3.7/8912=1...(4) QG2 VAL 76 - QG2 ILE 90 lone 7 87 - 8 - 8504/3.2=2, 10927=1, 2.1/10929=1 HG2 LYS 98 - QG2 ILE 28 lone 2 50 - 4 - HG2 LYS 98 - QG2 ILE 90 lone 1 48 - 2 - Peak 8142 from cnoeabs.peaks (0.48, 1.23, 25.35 ppm; 4.06 A): 4 out of 10 assignments used, quality = 0.96: HG12 ILE 77 + HG13 ILE 23 OK 56 95 - 59 - ~8936=11, 8144/2.1=7...(15) QG2 VAL 14 + HG13 ILE 23 OK 55 93 - 59 - 8084/4.0=21...(13) HB2 LYS 52 + HG13 ILE 23 OK 55 99 - 56 - 8144/2.1=7, 8139/3.0=7...(26) QD2 LEU 51 + HG13 ILE 23 OK 52 100 - 53 - 8324/1.8=10, 8324/3.0=8...(18) HG3 LYS 98 - HG13 ILE 23 OK 17 99 - 17 - 8144/2.1=2, 4.9/8903=2...(8) HG12 ILE 77 - HG2 LYS 88 poor 9 39 - 24 - ~10075=5, ~10789=3...(8) HB2 LYS 52 - HG2 LYS 88 poor 9 43 - 20 - ~10076=3, 1508/3.0=2...(5) HG3 LYS 98 - HG2 LYS 88 poor 5 44 - 11 - 2729/1.8=2, ~2719=2...(4) QG2 VAL 14 - HG2 LYS 88 lone 3 38 - 8 - 8090/3.0=1, 8090/3.0=1 QD2 LEU 51 - HG2 LYS 88 lone 3 44 - 6 - Peak 8143 from cnoeabs.peaks (1.44, 1.72, 25.35 ppm; 3.74 A): 6 out of 20 assignments used, quality = 0.96: HG LEU 70 + HG LEU 55 OK 53 76 - 70 - 2228/2.1=13, ~8566=11...(24) HB ILE 77 + HG12 ILE 23 OK 44 88 - 50 - ~8936=12, 3.2/8513=6...(18) HB2 LEU 36 + HG12 ILE 23 OK 43 92 - 46 - 1.8/629=4, ~637=3...(22) HB2 LEU 36 + HG LEU 55 OK 41 68 - 60 - 1028=6, ~8248=5, ~8250=5...(30) HG13 ILE 11 + HG12 ILE 23 OK 36 96 - 38 - 10288/1.8=6, 2.1/647=4...(15) QB ALA 47 + HG12 ILE 23 OK 35 99 - 36 - 8305/1.8=11, 8303/2.1=7...(10) HG3 LYS 58 - HG LEU 55 OK 28 57 - 49 - ~1784=5, 1795/2.1=5...(27) QB ALA 57 - HG LEU 55 OK 24 80 - 31 - 9533/4.8=8, 9544/2.1=7...(8) HG LEU 70 - HG12 ILE 23 OK 23 99 - 24 - ~8935=8, 2.1/10485=4...(6) HB ILE 77 - HG LEU 55 OK 22 64 - 34 - 3.2/8513=4, ~9972=3...(17) QB ALA 47 - HG LEU 55 OK 19 76 - 25 - 9293/2.1=8, 8303/3.0=3...(5) HG13 ILE 11 - HG LEU 55 OK 16 72 - 22 - 2.1/647=2, 8350/2.1=2...(6) HB2 LEU 109 - HG12 ILE 23 OK 12 59 - 20 - ~3016=2, 3008/2.1=2...(5) HG3 LYS 58 - HG12 ILE 23 lone 5 81 - 6 - HG2 LYS 31 - HG LEU 55 lone 4 73 - 6 - QB ALA 57 - HG12 ILE 23 lone 4 100 - 4 - HG2 LYS 31 - HG12 ILE 23 lone 3 96 - 3 - HB2 LEU 109 - HG LEU 55 lone 2 40 - 6 - QB ALA 45 - HG LEU 55 lone 2 54 - 4 - QB ALA 45 - HG12 ILE 23 lone 1 77 - 2 - Peak 8144 from cnoeabs.peaks (0.48, 0.75, 13.70 ppm; 2.63 A): 7 out of 12 assignments used, quality = 0.85: QD2 LEU 51 + QD1 ILE 23 OK 33 100 - 33 - 9401=6, 8324/2.1=4...(12) HG12 ILE 77 + QD1 ILE 23 OK 30 88 - 34 - 3.1/8936=7, 2.1/8546=7...(11) HB2 LYS 52 + QD1 ILE 23 OK 29 100 - 29 - 8142/2.1=3, 8139/3.2=3...(10) QG2 VAL 14 + QD1 ILE 23 OK 24 85 - 28 - 8084/4.2=7, 10852/3.2=4...(8) QD2 LEU 51 + QD1 ILE 11 OK 20 95 - 21 - 9401=4, 9410/8935=3...(5) HB2 LYS 52 + QD1 ILE 11 OK 19 95 - 20 - 8332/8935=2, 1.8/190=1...(4) HG12 ILE 77 + QD1 ILE 11 OK 10 80 - 13 - 2.1/8546=3, 3.1/8936=3 HG3 LYS 98 - QD1 ILE 23 lone 8 100 - 8 - QD2 LEU 15 - QD1 ILE 23 poor 8 65 - 12 - ~399=1 QG2 VAL 14 - QD1 ILE 11 lone 6 77 - 7 - HG3 LYS 98 - QD1 ILE 11 lone 5 95 - 5 - QD2 LEU 15 - QD1 ILE 11 lone 4 58 - 6 - Peak 8145 from cnoeabs.peaks (9.07, 0.20, 23.38 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.81: H PHE 40 + QB ALA 24 OK 81 100 - 81 - 8279=43, 3.6/9199=30...(6) Peak 8146 from cnoeabs.peaks (4.52, 0.20, 23.38 ppm; 3.78 A): 1 out of 11 assignments used, quality = 0.75: HA TYR 39 + QB ALA 24 OK 75 100 - 75 - 9199=46, 3.6/8279=22...(7) HA ALA 45 - QB ALA 24 lone 5 99 - 5 - HA PRO 100 - QB ALA 24 lone 5 88 - 6 - 10184/4.4=2, 3.5/10203=2 HA ASP 65 - QB ALA 24 lone 5 87 - 6 - 8954/2.1=1, 6480/8279=1 HA ASN 68 - QB ALA 24 lone 5 97 - 5 - 2147/2.9=2 HA LYS 88 - QB ALA 24 lone 4 85 - 5 - HA TRP 60 - QB ALA 24 lone 2 98 - 2 - HA GLN 89 - QB ALA 24 lone 2 92 - 2 - HA ASP 18 - QB ALA 24 lone 1 75 - 2 - HA SER 4 - QB ALA 24 lone 1 73 - 2 - HA GLN 19 - QB ALA 24 lone 1 82 - 1 - Peak 8147 from cnoeabs.peaks (6.60, 0.20, 23.38 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.83: QD TYR 39 + QB ALA 24 OK 83 100 - 83 - 3.7/9199=31, 2.2/8972=25...(10) Peak 8148 from cnoeabs.peaks (0.84, 4.25, 50.30 ppm; 3.60 A): 5 out of 16 assignments used, quality = 0.93: QG2 VAL 25 + HA ALA 24 OK 55 99 - 56 - 4.0/654=19, 2.1/8939=9...(12) QG2 ILE 23 + HA ALA 24 OK 43 68 - 63 - 3.2/8956=16, ~6292=10...(17) QD1 LEU 12 + HA ALA 24 OK 41 99 - 41 - 10845/3.0=5, ~8073=5...(15) QG2 VAL 102 + HA ALA 24 OK 38 100 - 38 - 2.1/653=8, 2890=6...(15) QG2 ILE 11 + HA ALA 24 OK 25 98 - 25 - 8061=4, 8149/2.1=2...(11) QD1 LEU 109 - HA ALA 24 OK 23 100 - 23 - 3036=5, 2.1/3028=3...(9) QD1 LEU 51 - HA ALA 24 OK 21 93 - 23 - 10845/3.0=3, 8149/2.1=3...(8) HG LEU 15 - HA ALA 24 OK 16 100 - 16 - 5.0/651=2, 8149/2.1=2...(8) QD2 LEU 17 - HA ALA 24 lone 9 100 - 9 - 8149/2.1=1, 2890=1 QD1 LEU 17 - HA ALA 24 lone 9 100 - 9 - 8149/2.1=1 HD2 LYS 98 - HA ALA 24 lone 8 79 - 10 - 8149/2.1=2, ~10866=1 HB2 LYS 84 - HA ALA 24 lone 5 100 - 5 - ~10810=1 QD1 ILE 67 - HA ALA 24 lone 4 63 - 7 - ~9742=1, 6294/3.0=1 QG1 VAL 103 - HA ALA 24 lone 4 71 - 6 - 3.9/7283=2, 2.1/8587=1 QG1 VAL 6 - HA ALA 24 lone 3 100 - 2 - QG2 VAL 6 - HA ALA 24 lone 2 100 - 2 - Peak 8149 from cnoeabs.peaks (0.84, 0.20, 23.38 ppm; 3.86 A): 5 out of 14 assignments used, quality = 0.95: QG2 VAL 25 + QB ALA 24 OK 66 100 - 66 - 4.0/6304=22, 672/4.4=10...(16) QD1 LEU 12 + QB ALA 24 OK 49 100 - 49 - 2.1/8073=9, 10845/2.9=6...(16) QG2 VAL 102 + QB ALA 24 OK 44 100 - 44 - ~653=5, 3.2/656=5...(16) QD1 LEU 51 + QB ALA 24 OK 27 98 - 28 - 10845/2.9=3, ~10422=3...(10) QG2 ILE 11 + QB ALA 24 OK 26 100 - 26 - 8061/2.1=4, 6307/3.5=2...(11) HG LEU 15 - QB ALA 24 OK 24 100 - 24 - 5.0/655=4, ~396=2...(11) QD1 LEU 109 - QB ALA 24 OK 20 100 - 20 - 3036/2.1=4, ~3028=2...(10) HD2 LYS 98 - QB ALA 24 OK 16 90 - 18 - 3.5/10866=2, 3.5/10313=1...(5) QD2 LEU 17 - QB ALA 24 OK 14 100 - 14 - 8148/2.1=1, 10212/8073=1 QD1 LEU 17 - QB ALA 24 OK 11 99 - 11 - 8148/2.1=1 QG1 VAL 103 - QB ALA 24 OK 11 84 - 13 - 3.9/7285=2, 10832/8802=2 HB2 LYS 84 - QB ALA 24 lone 6 100 - 6 - ~10810=1 QG1 VAL 6 - QB ALA 24 lone 4 100 - 4 - QG2 VAL 6 - QB ALA 24 lone 4 100 - 4 - Peak 8150 from cnoeabs.peaks (0.33, 1.71, 35.27 ppm; 4.27 A): 8 out of 10 assignments used, quality = 0.87: QD2 LEU 55 + HB VAL 25 OK 47 100 - 47 - 8947/2.1=12, 8071/2.1=7...(17) QG2 ILE 61 + HB VAL 25 OK 28 100 - 28 - 8947/2.1=6, 8370=6...(6) QG1 VAL 21 + HB VAL 25 OK 26 90 - 29 - 8947/2.1=7, ~8873=5...(7) HB2 LYS 58 + HB3 LYS 88 OK 21 82 - 25 - 1767/1.8=2, ~1789=2...(12) QD2 LEU 55 + HB3 LYS 88 OK 17 93 - 18 - 9499/4.8=2, 9499/4.8=2...(5) HB2 LYS 58 + HB VAL 25 OK 13 92 - 15 - 8947/2.1=4, ~8944=1...(4) QG2 VAL 76 + HB VAL 25 OK 12 63 - 18 - 8947/2.1=4, 8071/2.1=2...(6) QG2 ILE 61 + HB3 LYS 88 OK 11 92 - 12 - 8370=2, 8384/8970=1 QG2 VAL 76 - HB3 LYS 88 poor 9 54 - 17 - 4.2/3423=4, 2.1/10087=2...(4) QG1 VAL 21 - HB3 LYS 88 lone 3 79 - 4 - Peak 8154 from cnoeabs.peaks (2.82, 0.97, 22.57 ppm; 3.27 A): 3 out of 14 assignments used, quality = 0.65: HB2 PHE 10 + QG1 VAL 25 OK 52 100 - 52 - 1.8/8950=15, 2.5/8968=10...(14) HE3 LYS 52 + QG1 VAL 25 OK 15 96 - 16 - 8720=2, 3.0/8946=1, 4.7/8948=1 HD2 ARG 66 + QG1 VAL 25 OK 13 87 - 15 - 3.4/679=2, 2.8/8946=1...(4) HE3 LYS 52 - QG1 VAL 14 poor 10 45 - 22 - 3.0/1566=2, 3.0/1555=2...(11) HB2 ASN 78 - QG1 VAL 25 lone 8 84 - 9 - 3.5/8515=2, 3.5/8473=2 HE3 LYS 84 - QG1 VAL 25 lone 8 91 - 8 - 8720=1 HB2 PHE 10 - QG1 VAL 14 poor 6 51 - 12 - 1.8/8950=2, 8720=2...(4) HB3 ASN 108 - QG1 VAL 25 lone 4 99 - 4 - HD2 ARG 66 - QG1 VAL 14 lone 3 38 - 7 - 2078/4.0=1 HB2 ASN 78 - QG1 VAL 14 lone 2 36 - 6 - 3.5/8473=1, 3.5/8515=1 HB2 TRP 48 - QG1 VAL 25 lone 2 68 - 3 - HE3 LYS 84 - QG1 VAL 14 lone 1 41 - 3 - HB2 TRP 48 - QG1 VAL 14 lone 1 28 - 3 - HB3 ASN 108 - QG1 VAL 14 lone 0 48 - 1 - Peak 8155 from cnoeabs.peaks (5.50, 0.85, 24.01 ppm; 3.82 A): 3 out of 3 assignments used, quality = 0.68: HA ILE 23 + QG2 VAL 25 OK 38 100 - 38 - 8961/2.1=13, 3.6/10845=6...(15) HA ILE 23 + QD1 LEU 12 OK 31 99 - 32 - ~8930=5, 3.6/10845=5...(10) HA ILE 23 + QD1 LEU 51 OK 26 83 - 31 - 8925/2.1=6, ~8324=4...(11) Peak 8156 from cnoeabs.peaks (7.05, 0.85, 24.01 ppm; 3.14 A): 9 out of 24 assignments used, quality = 0.87: QD PHE 10 + QG2 VAL 25 OK 40 98 - 41 - 8968/2.1=10, ~8950=6...(14) QE PHE 40 + QD1 LEU 51 OK 30 79 - 39 - 2.2/9220=5, 10402=4...(17) QE PHE 40 + QG2 VAL 25 OK 23 99 - 23 - 8968/2.1=4, 2.2/9220=3...(10) QE PHE 99 + QG2 VAL 25 OK 20 100 - 20 - 8968/2.1=4, 2.2/10161=2...(10) HE22 GLN 72 + QD1 LEU 12 OK 15 98 - 15 - 3.5/9868=3, 3.5/9867=2...(7) HD21 ASN 68 + QD1 LEU 51 OK 14 83 - 17 - 8446/2.1=4, 8446/3.1=4...(5) HZ PHE 40 + QD1 LEU 51 OK 12 49 - 25 - 3.8/9220=3, 2.2/10402=3...(13) QE PHE 99 + QD1 LEU 51 OK 12 82 - 14 - 2.2/10161=2, ~10915=1...(4) HZ PHE 40 + QG2 VAL 25 OK 11 68 - 16 - ~8968=2, ~10400=2...(6) QE PHE 99 - QD1 LEU 12 lone 10 98 - 10 - ~10914=2, 2.2/10161=1 QD PHE 10 - QD1 LEU 12 lone 9 96 - 9 - 4.5/6089=2, 8723=1 HE22 GLN 72 - QG2 VAL 25 lone 8 100 - 8 - 8968/2.1=2, 3.5/9868=1 QD PHE 10 - QD1 LEU 51 lone 7 78 - 9 - 8723=1 QE PHE 40 - QD1 LEU 12 lone 6 96 - 6 - HE22 GLN 72 - QD1 LEU 51 lone 5 82 - 6 - HH2 TRP 48 - QD1 LEU 51 lone 5 68 - 7 - 10828/10428=1 HD21 ASN 68 - QG2 VAL 25 lone 3 100 - 3 - HH2 TRP 48 - QD1 LEU 12 lone 3 86 - 3 - HD21 ASN 68 - QD1 LEU 12 lone 3 99 - 3 - HE21 GLN 81 - QD1 LEU 12 lone 2 76 - 3 - HZ PHE 40 - QD1 LEU 12 lone 2 64 - 4 - HH2 TRP 48 - QG2 VAL 25 lone 2 90 - 2 - HE21 GLN 81 - QG2 VAL 25 lone 2 79 - 2 - HE21 GLN 81 - QD1 LEU 51 lone 1 58 - 2 - Peak 8157 from cnoeabs.peaks (7.08, 0.86, 23.70 ppm; 3.06 A): 8 out of 24 assignments used, quality = 0.84: QE PHE 40 + QD1 LEU 51 OK 36 92 - 39 - 2.2/9220=5, 8326/2.1=4...(17) HZ PHE 40 + QD1 LEU 51 OK 34 100 - 34 - 8326/2.1=5, 3.8/9220=3...(16) H LYS 98 + QD1 LEU 51 OK 27 90 - 30 - 8326/2.1=5, 10150/3.9=4...(13) QE PHE 40 + QG2 VAL 25 OK 15 71 - 21 - 10400/2.1=3, 2.2/9220=3...(10) HZ PHE 40 + QG2 VAL 25 OK 15 82 - 18 - ~8968=2, 10767/2.1=2...(7) HH2 TRP 48 + QD1 LEU 51 OK 12 99 - 12 - 8326/2.1=2...(3) HD21 ASN 68 + QD1 LEU 51 OK 11 75 - 14 - ~9774=4, 8446/2.1=3...(6) HE22 GLN 72 + QD1 LEU 12 OK 10 75 - 14 - 3.5/9868=3, 3.5/9867=2...(7) QE PHE 99 - QD1 LEU 51 poor 8 63 - 13 - 2.2/10161=2, ~10915=1...(4) QE PHE 99 - QG2 VAL 25 poor 8 46 - 17 - 10400/2.1=2, 2.2/10161=2...(9) H LYS 98 - QD1 LEU 12 lone 8 80 - 10 - 2.9/2692=1, ~8078=1, 3.8/2712=1 HE22 GLN 72 - QD1 LEU 51 lone 6 85 - 7 - QE PHE 40 - QD1 LEU 12 lone 5 82 - 6 - QE PHE 99 - QD1 LEU 12 lone 5 55 - 9 - ~10914=2, 2.2/10161=1 HZ PHE 40 - QD1 LEU 12 lone 5 93 - 5 - H LYS 98 - QG2 VAL 25 lone 4 68 - 6 - ~8953=1 HE22 GLN 72 - QG2 VAL 25 lone 4 64 - 6 - HH2 TRP 48 - QD1 LEU 12 lone 3 92 - 4 - HH2 TRP 48 - QG2 VAL 25 lone 2 80 - 2 - HD21 ASN 68 - QD1 LEU 12 lone 1 66 - 2 - HD21 ASN 68 - QG2 VAL 25 lone 1 55 - 2 - HD2 HIS 59 - QD1 LEU 51 lone 1 61 - 1 - HD2 HIS 59 - QD1 LEU 12 lone 0 53 - 0 - HD2 HIS 59 - QG2 VAL 25 lone 0 44 - 0 - Peak 8161 from cnoeabs.peaks (1.73, 5.31, 52.61 ppm; 4.45 A): 3 out of 7 assignments used, quality = 0.97: HB3 LEU 36 + HA ASP 26 OK 82 95 - 87 - 4.0/8547=22, 1.8/9154=20...(21) HB3 PRO 35 + HA ASP 26 OK 65 82 - 79 - 9132=28, 2.3/10941=26...(14) HB VAL 25 + HA ASP 26 OK 60 90 - 67 - ~6312=15, ~664=15...(11) HG12 ILE 23 - HA ASP 26 OK 19 99 - 19 - 2.1/8063=4, 6313/3.0=3...(4) HB3 ARG 66 - HA ASP 26 OK 17 96 - 17 - 3.9/8977=5, 6313/3.0=2...(4) HG LEU 55 - HA ASP 26 OK 16 97 - 17 - 8996/3.6=2, 6313/3.0=1...(5) HB2 GLN 96 - HA ASP 26 lone 8 100 - 8 - 1.8/11278=1, 8996/3.6=1 Peak 8164 from cnoeabs.peaks (1.14, 1.97, 31.64 ppm; 3.80 A): 2 out of 60 assignments used, quality = 0.94: QD1 LEU 36 + HB2 GLN 27 OK 75 100 - 76 - 9148/4.5=13, 8253=11...(23) QD1 LEU 36 + HB3 GLN 27 OK 75 99 - 76 - 9148/4.5=13, 8253=11...(23) HD3 LYS 52 - HB VAL 69 OK 28 74 - 38 - 10473/2.1=5, 11219/2.1=4...(18) HG LEU 51 - HB VAL 69 OK 28 52 - 54 - ~11169=12, ~8450=6...(21) QD1 LEU 36 - HB2 LYS 31 OK 25 88 - 29 - 10873/3.0=5, 8253=4...(11) HD3 LYS 52 - HB2 LYS 31 OK 25 83 - 30 - 1569/5.2=3, 1569/5.2=3...(8) HB2 LEU 51 - HB VAL 69 OK 23 41 - 56 - ~11169=8, ~8455=7...(24) QD1 LEU 36 - HB VAL 69 OK 20 79 - 26 - 8253=4, 10473/2.1=3...(11) HB2 LEU 12 - HB VAL 69 OK 19 42 - 45 - ~9814=11, 10839/2.1=7...(14) HG3 ARG 66 - HB VAL 69 OK 18 77 - 24 - 3.8/2031=5, ~8453=2...(11) HB2 LYS 98 - HB VAL 69 OK 13 80 - 17 - ~11169=2, 10473/2.1=2...(5) HB2 LEU 12 - HB2 GLN 27 OK 11 61 - 18 - 201/4.0=3, 3.9/707=2...(6) HB2 LEU 12 - HB3 GLN 27 OK 11 61 - 18 - 201/4.0=3, 3.9/707=2...(6) HG LEU 51 - HB2 GLN 27 OK 11 73 - 15 - 8168/4.5=2, 10325/4.5=2 HG LEU 51 - HB3 GLN 27 OK 11 73 - 15 - 8168/4.5=2, 10325/4.5=2 HG3 ARG 66 - HB2 GLN 27 OK 10 99 - 10 - 2069/4.6=2, 3.8/2031=1 HG3 ARG 66 - HB3 GLN 27 OK 10 98 - 10 - 2069/4.6=2, 3.8/2031=1 HD3 LYS 98 - HB VAL 69 OK 10 56 - 18 - ~11169=2, ~2186=2...(9) HB VAL 14 - HB2 GLN 27 poor 9 92 - 10 - 346/4.6=2, 8168/4.5=2...(4) HB VAL 14 - HB3 GLN 27 poor 9 92 - 10 - 346/4.6=2, 8168/4.5=2...(4) HG2 LYS 13 - HB2 GLN 27 lone 9 100 - 9 - 8998/4.0=3 HG3 LYS 13 - HB2 GLN 27 lone 9 100 - 9 - 8998/4.0=3 HG3 LYS 13 - HB3 GLN 27 lone 9 100 - 9 - 8998/4.0=3 HG2 LYS 13 - HB3 GLN 27 lone 9 100 - 9 - 8998/4.0=3 HB2 LEU 51 - HB2 GLN 27 poor 9 59 - 15 - 8168/4.5=2, 10325/4.5=2...(4) HB2 LEU 51 - HB3 GLN 27 poor 9 59 - 15 - 8168/4.5=2, 10325/4.5=2...(4) HG2 LYS 13 - HB VAL 69 poor 8 79 - 10 - 10473/2.1=1, ~10473=1 HG3 LYS 13 - HB VAL 69 poor 8 79 - 10 - 10473/2.1=1, ~10473=1 HD3 LYS 52 - HB2 GLN 27 lone 7 96 - 7 - HD3 LYS 52 - HB3 GLN 27 lone 7 96 - 7 - QG2 THR 5 - HB2 LYS 31 lone 6 87 - 7 - 3.2/8661=2, 42/3.0=1 HB2 LYS 98 - HB2 GLN 27 lone 5 100 - 5 - HG3 ARG 66 - HB2 LYS 31 lone 5 86 - 6 - HB2 LYS 98 - HB3 GLN 27 lone 5 100 - 5 - QD1 LEU 36 - HB3 PRO 100 lone 4 58 - 7 - HD3 LYS 98 - HB2 GLN 27 lone 4 79 - 5 - HD3 LYS 98 - HB3 GLN 27 lone 4 79 - 5 - QG2 THR 5 - HB3 GLN 27 lone 4 99 - 4 - QG2 THR 5 - HB2 GLN 27 lone 4 99 - 4 - HB VAL 14 - HB VAL 69 lone 3 68 - 5 - ~11169=2 HG3 LYS 13 - HB2 LYS 31 lone 2 88 - 3 - HG2 LYS 13 - HB2 LYS 31 lone 2 88 - 3 - QG2 THR 5 - HB VAL 69 lone 2 78 - 3 - HB2 LEU 12 - HB3 PRO 100 lone 2 29 - 7 - 208/3.9=2 HG2 LYS 13 - HB3 PRO 100 lone 2 58 - 3 - 274/3.9=1 HG3 LYS 13 - HB3 PRO 100 lone 2 58 - 3 - 274/3.9=1 HB2 LEU 12 - HB2 LYS 31 lone 2 49 - 3 - HB2 LYS 98 - HB3 PRO 100 lone 2 59 - 3 - 4.2/9009=2 HG LEU 51 - HB2 LYS 31 lone 1 59 - 2 - HB2 LYS 98 - HB2 LYS 31 lone 1 89 - 2 - HG3 ARG 66 - HB3 PRO 100 lone 1 56 - 2 - HB VAL 14 - HB2 LYS 31 lone 1 77 - 1 - HB2 LEU 51 - HB2 LYS 31 lone 1 47 - 2 - HD3 LYS 52 - HB3 PRO 100 lone 1 53 - 2 - QG2 THR 5 - HB3 PRO 100 lone 1 57 - 2 - HD3 LYS 98 - HB2 LYS 31 lone 1 64 - 1 - HB VAL 14 - HB3 PRO 100 lone 1 49 - 1 - HG LEU 51 - HB3 PRO 100 lone 1 36 - 1 - HD3 LYS 98 - HB3 PRO 100 lone 0 40 - 1 - HB2 LEU 51 - HB3 PRO 100 lone 0 28 - 1 - Peak 8165 from cnoeabs.peaks (0.73, 2.07, 33.17 ppm; 3.76 A): 3 out of 6 assignments used, quality = 0.93: QG2 VAL 29 + HG2 GLN 27 OK 81 100 - 81 - 8194=23, 9074/3.5=20...(20) QG1 VAL 29 + HG2 GLN 27 OK 57 85 - 67 - 2.1/8194=18, 9077/3.5=12...(17) QD1 ILE 11 + HG2 GLN 27 OK 10 59 - 17 - 192/4.9=3, 8746/3.5=2...(5) QD1 ILE 23 - HG2 GLN 27 lone 7 82 - 9 - 8746/3.5=2, 8169/3.5=1 QD2 LEU 109 - HG2 GLN 27 lone 3 82 - 4 - QG2 VAL 21 - HG2 GLN 27 lone 2 75 - 3 - Peak 8166 from cnoeabs.peaks (0.73, 2.18, 33.17 ppm; 3.51 A): 3 out of 12 assignments used, quality = 0.94: QG2 VAL 29 + HG3 GLN 27 OK 77 100 - 77 - 8195=19, 8194/1.8=18...(19) QG1 VAL 29 + HG3 GLN 27 OK 57 85 - 67 - 2.1/8195=14, 8165/1.8=12...(13) QG2 VAL 29 + HB VAL 102 OK 43 99 - 44 - 8195=10, 11210/2.1=7...(16) QG1 VAL 29 - HB VAL 102 OK 32 84 - 38 - 2.1/8195=7, 11211/2.1=6...(13) QD2 LEU 109 - HB VAL 102 OK 12 80 - 15 - 3028/3.0=2, 3033/2.1=2...(5) QD1 ILE 11 - HG3 GLN 27 poor 9 59 - 16 - 4.9/9019=2, 192/4.9=2...(6) QD1 ILE 11 - HB VAL 102 poor 8 58 - 13 - 2.9/2881=1, ~8061=1 QD1 ILE 23 - HG3 GLN 27 lone 6 82 - 8 - 8746/3.5=2, 8165/1.8=1 QG2 VAL 21 - HB VAL 102 lone 5 73 - 7 - ~10211=2, 11149/2.1=1 QD1 ILE 23 - HB VAL 102 lone 4 80 - 5 - QD2 LEU 109 - HG3 GLN 27 lone 3 82 - 4 - QG2 VAL 21 - HG3 GLN 27 lone 2 75 - 3 - Peak 8167 from cnoeabs.peaks (7.05, 1.98, 31.64 ppm; 4.30 A): 4 out of 40 assignments used, quality = 0.98: QD PHE 10 + HB3 GLN 27 OK 66 100 - 66 - 9015/3.0=13...(22) QD PHE 10 + HB2 GLN 27 OK 66 100 - 66 - 9015/3.0=13...(22) QD PHE 10 + HB VAL 69 OK 59 79 - 74 - 8459/2.1=13, ~8452=11...(22) HE22 GLN 72 + HB VAL 69 OK 55 74 - 76 - 9870/2.1=14, 9876/3.0=13...(17) HD21 ASN 68 - HB VAL 69 OK 34 78 - 45 - 8447/2.1=11, ~8448=9...(6) QE PHE 99 - HB VAL 69 OK 28 79 - 35 - 8459/2.1=5, 9793/2.1=5...(11) HD21 ASN 68 - HB2 LYS 31 OK 27 88 - 31 - ~877=6, 9770/3.0=6...(8) QE PHE 99 - HB2 GLN 27 OK 21 100 - 21 - 11088/3.0=4, 9015/3.0=3...(7) QE PHE 99 - HB3 GLN 27 OK 21 100 - 21 - 11088/3.0=4, 9015/3.0=3...(7) QE PHE 99 - HB3 PRO 100 OK 20 62 - 32 - ~10170=6, ~10169=6...(12) QE PHE 40 - HB3 GLN 27 OK 17 93 - 18 - 9015/3.0=3, 9030/4.6=2...(5) QE PHE 40 - HB2 GLN 27 OK 17 93 - 18 - 9015/3.0=3, 9030/4.6=2...(5) HE22 GLN 72 - HB3 GLN 27 OK 15 97 - 15 - 7016=2, 9015/3.0=2...(6) HE22 GLN 72 - HB2 GLN 27 OK 15 97 - 15 - 7016=2, 7016/1.8=2...(7) QE PHE 40 - HB VAL 69 OK 14 69 - 21 - 9793/2.1=3, 8459/2.1=2...(7) HD21 ASN 68 - HB3 GLN 27 OK 13 99 - 13 - 9030/4.6=3, 9015/3.0=2...(5) HD21 ASN 68 - HB2 GLN 27 OK 13 99 - 13 - 9030/4.6=3, 9015/3.0=2...(5) HH2 TRP 48 - HB VAL 69 OK 12 54 - 23 - 9793/2.1=3, ~8460=3...(10) QD PHE 10 - HB3 PRO 100 OK 10 62 - 17 - ~11140=2, 10876/3.0=2...(6) H LYS 58 - HB2 LYS 31 poor 8 53 - 14 - 6752/3.0=3, ~1756=2...(6) QD PHE 10 - HB2 LYS 31 lone 7 89 - 8 - HE21 GLN 81 - HB VAL 69 poor 7 66 - 10 - 8459/2.1=2, 9777/3.0=2 HH2 TRP 48 - HB2 LYS 31 poor 7 63 - 11 - 9335/5.2=2, 9335/5.2=2 H LYS 58 - HB3 GLN 27 lone 6 65 - 9 - 11088/3.0=2, 9030/4.6=1...(4) H LYS 58 - HB2 GLN 27 lone 6 65 - 9 - 11088/3.0=2, 9030/4.6=1...(4) HE21 GLN 81 - HB3 GLN 27 lone 6 91 - 6 - 9015/3.0=1, 11088/3.0=1 HE21 GLN 81 - HB2 GLN 27 lone 6 90 - 6 - 9015/3.0=1, 11088/3.0=1 HE22 GLN 72 - HB3 PRO 100 poor 6 57 - 10 - 7016=1, 3.5/2314=1...(5) HH2 TRP 48 - HB2 GLN 27 lone 6 77 - 8 - HH2 TRP 48 - HB3 GLN 27 lone 6 77 - 8 - HE22 GLN 72 - HB2 LYS 31 lone 5 84 - 5 - QE PHE 40 - HB2 LYS 31 lone 4 79 - 5 - HD21 ASN 68 - HB3 PRO 100 lone 3 60 - 5 - 6909/2.3=1 QE PHE 99 - HB2 LYS 31 lone 3 90 - 3 - QE PHE 40 - HB3 PRO 100 lone 3 53 - 5 - H LYS 58 - HB VAL 69 lone 2 45 - 4 - HE21 GLN 81 - HB3 PRO 100 lone 1 51 - 3 - HE21 GLN 81 - HB2 LYS 31 lone 1 77 - 2 - HH2 TRP 48 - HB3 PRO 100 lone 1 41 - 3 - H LYS 58 - HB3 PRO 100 lone 1 33 - 2 - Peak 8170 from cnoeabs.peaks (3.65, 0.68, 12.63 ppm; 3.54 A): 2 out of 16 assignments used, quality = 0.93: HB2 SER 9 + QD1 ILE 28 OK 75 100 - 75 - 8040=13, 1.8/8040=10...(26) HB3 SER 9 + QD1 ILE 28 OK 74 100 - 75 - 8040=13, 1.8/8040=10...(26) HB3 SER 34 - QD1 ILE 28 OK 19 99 - 20 - 4.0/8182=4, 9117/11005=3...(8) HA GLU 63 - QD1 ILE 90 OK 16 44 - 36 - 1958/2.1=4, 1957/2.1=3...(17) HA GLU 63 - QD1 ILE 28 OK 15 79 - 18 - 8171/3.2=3, 9662/2.1=3...(7) HB2 SER 9 - QD1 ILE 90 OK 11 64 - 18 - 4.3/8043=4, 8040=2...(5) HB3 SER 9 - QD1 ILE 90 OK 11 64 - 18 - 4.3/8043=4, 8040=2...(5) HB3 PHE 79 - QD1 ILE 28 lone 9 90 - 10 - 9051/2.1=1, 8171/3.2=1 HD3 PRO 100 - QD1 ILE 28 lone 7 93 - 8 - 4.5/10914=1 HA2 GLY 30 - QD1 ILE 28 lone 6 73 - 8 - 8205/4.1=2, ~9092=1, 1.8/10329=1 HD3 PRO 100 - QD1 ILE 90 lone 4 55 - 8 - 4.5/10914=2 HB3 SER 34 - QD1 ILE 90 lone 4 62 - 7 - 9117/11005=1 HB3 PHE 79 - QD1 ILE 90 lone 3 52 - 6 - 4.4/10509=3 HA2 GLY 97 - QD1 ILE 28 lone 2 91 - 3 - HA2 GLY 30 - QD1 ILE 90 lone 1 40 - 3 - HA2 GLY 97 - QD1 ILE 90 lone 0 53 - 1 - Peak 8171 from cnoeabs.peaks (3.65, 1.62, 37.39 ppm; 3.54 A): 2 out of 8 assignments used, quality = 0.93: HB3 SER 9 + HB ILE 28 OK 74 100 - 75 - 8036=12, 3.0/9031=11...(28) HB2 SER 9 + HB ILE 28 OK 74 100 - 75 - 8036=12, 3.0/9031=11...(28) HA GLU 63 - HB ILE 28 OK 22 91 - 24 - 10457/3.9=3, 9662/3.0=3...(7) HB3 SER 34 - HB ILE 28 OK 18 100 - 18 - 9117/9033=3, 9049/3.9=3...(7) HB3 PHE 79 - HB ILE 28 lone 10 97 - 10 - 9051/3.0=1, 8174/2.1=1 HD3 PRO 100 - HB ILE 28 lone 6 82 - 8 - HA LEU 83 - HB ILE 28 lone 4 70 - 5 - HA2 GLY 97 - HB ILE 28 lone 3 98 - 3 - Peak 8172 from cnoeabs.peaks (2.37, 4.25, 61.29 ppm; 5.21 A): 9 out of 20 assignments used, quality = 0.90: HB2 GLU 101 + HA VAL 102 OK 38 71 - 54 - ~2842=19, ~2856=14...(13) HB3 LEU 17 + HA VAL 102 OK 37 78 - 47 - 7272/3.0=4, ~10208=4...(21) HG2 GLN 50 + HA ILE 28 OK 29 95 - 30 - 10414=5, 3.0/9056=4...(10) HB2 PRO 100 + HA VAL 102 OK 21 81 - 26 - ~10172=11, 7272/3.0=7...(6) HG2 GLU 56 + HA ILE 28 OK 18 99 - 18 - 1726/3.0=3, 9516/3.2=3...(7) HB2 PRO 100 + HA ILE 28 OK 15 100 - 15 - ~9035=2, 3.0/10330=1...(4) HB3 LEU 17 + HA ILE 28 OK 14 99 - 14 - ~9032=2, ~6351=2, ~706=1 HB2 PHE 41 + HA VAL 102 OK 12 78 - 15 - ~10214=4, ~9007=3...(6) HG2 GLU 54 + HA VAL 102 OK 10 60 - 17 - 7272/3.0=2, ~8344=2...(7) HG2 GLU 54 - HA ILE 28 poor 9 82 - 11 - 9949/3.9=2 HG2 GLU 75 - HA VAL 102 poor 9 81 - 11 - 7272/3.0=2, 4.9/7058=1...(5) HG2 GLN 50 - HA VAL 102 poor 8 73 - 11 - 10414=2, 3.0/1411=2...(4) HB2 GLU 101 - HA ILE 28 lone 7 93 - 8 - 4.1/7276=3 HG2 GLU 75 - HA ILE 28 lone 6 100 - 6 - 9949/3.9=1, 4.9/7058=1 HB2 GLN 81 - HA VAL 102 lone 5 73 - 7 - 2849/3.0=3, ~11174=1 HG2 GLU 56 - HA VAL 102 lone 4 78 - 5 - HG3 GLN 19 - HA VAL 102 lone 4 70 - 6 - HB2 PHE 41 - HA ILE 28 lone 3 99 - 3 - HB2 GLN 81 - HA ILE 28 lone 2 95 - 3 - HG3 GLN 19 - HA ILE 28 lone 2 92 - 3 - Peak 8173 from cnoeabs.peaks (4.47, 0.68, 12.63 ppm; 3.58 A): 5 out of 18 assignments used, quality = 0.92: HA SER 9 + QD1 ILE 28 OK 72 100 - 73 - 8706=15, 3.6/8043=12...(28) HA VAL 21 + QD1 ILE 28 OK 54 91 - 59 - 575=9, 3.0/581=8...(19) HA2 GLY 32 + QD1 ILE 28 OK 18 96 - 19 - 9097/9104=4, 9031/3.2=3...(7) HA SER 9 + QD1 ILE 90 OK 12 64 - 19 - 3.6/8043=4, 8706=3...(6) HA VAL 21 + QD1 ILE 90 OK 12 53 - 22 - 8706=3, 3.0/581=2...(8) HA SER 107 - QD1 ILE 28 lone 5 97 - 5 - 8706=1 HA PRO 100 - QD1 ILE 28 lone 4 71 - 6 - HA LYS 88 - QD1 ILE 28 lone 4 75 - 5 - HA GLN 89 - QD1 ILE 90 poor 3 35 - 10 - 3.6/3570=3, ~9486=1, 3493/2.1=1 HA2 GLY 32 - QD1 ILE 90 lone 3 57 - 6 - HA SER 4 - QD1 ILE 28 lone 3 87 - 3 - HA GLN 19 - QD1 ILE 28 lone 3 79 - 3 - HA PRO 100 - QD1 ILE 90 lone 2 39 - 6 - HA LYS 88 - QD1 ILE 90 lone 2 41 - 5 - 7602/4.9=2 HA GLN 89 - QD1 ILE 28 lone 2 65 - 3 - HA GLN 19 - QD1 ILE 90 lone 2 44 - 4 - HA SER 107 - QD1 ILE 90 lone 1 59 - 2 - HA SER 4 - QD1 ILE 90 lone 1 49 - 1 - Peak 8174 from cnoeabs.peaks (3.65, 0.78, 17.00 ppm; 3.76 A): 2 out of 24 assignments used, quality = 0.96: HB3 SER 9 + QG2 ILE 28 OK 79 100 - 79 - 8171/2.1=13, 8037=9...(28) HB2 SER 9 + QG2 ILE 28 OK 79 100 - 79 - 8171/2.1=13, 8037=9...(28) HA GLU 63 - QG2 ILE 90 OK 38 90 - 42 - 1958/3.2=4, 1955/4.0=3...(20) HA GLU 63 - QG2 ILE 28 OK 24 91 - 26 - 10457/4.0=4, 8171/2.1=4...(7) HA GLU 63 - QG2 ILE 23 OK 21 78 - 27 - 1964/3.2=5, ~611=3...(11) HB3 SER 34 - QG2 ILE 28 OK 20 100 - 20 - 9049/4.0=3, 8171/2.1=3...(7) HA LEU 83 - QG2 ILE 23 OK 17 57 - 30 - 3.8/10570=6, 3.8/10569=5...(13) HB3 SER 9 - QG2 ILE 90 OK 14 100 - 15 - 8037=2, 4.3/766=1...(5) HB2 SER 9 - QG2 ILE 90 OK 14 99 - 15 - 8037=2, 4.3/766=1...(5) HB3 PHE 79 - QG2 ILE 28 OK 12 97 - 13 - 8171/2.1=2, 1.8/8912=1...(4) HD3 PRO 100 - QG2 ILE 28 lone 8 82 - 9 - 8171/2.1=1 HB3 PHE 79 - QG2 ILE 90 lone 6 96 - 7 - ~10835=2 HD3 PRO 100 - QG2 ILE 90 lone 6 81 - 7 - HB3 SER 34 - QG2 ILE 90 lone 6 100 - 6 - HB3 SER 9 - QG2 ILE 23 lone 5 90 - 6 - HB2 SER 9 - QG2 ILE 23 lone 5 90 - 6 - HA LEU 83 - QG2 ILE 28 lone 5 70 - 8 - HB3 PHE 79 - QG2 ILE 23 lone 5 85 - 6 - 1.8/8912=1 HA LEU 83 - QG2 ILE 90 lone 4 68 - 6 - 3.8/10569=1, 3.8/10570=1 HB3 SER 34 - QG2 ILE 23 lone 4 91 - 4 - HA2 GLY 97 - QG2 ILE 28 lone 3 98 - 3 - HA2 GLY 97 - QG2 ILE 23 lone 2 86 - 2 - HD3 PRO 100 - QG2 ILE 23 lone 1 69 - 2 - HA2 GLY 97 - QG2 ILE 90 lone 1 97 - 1 - Peak 8179 from cnoeabs.peaks (5.27, 0.78, 17.00 ppm; 3.79 A): 4 out of 6 assignments used, quality = 0.90: HA THR 33 + QG2 ILE 28 OK 77 94 - 82 - 8181/4.1=19...(19) HA PHE 104 + QG2 ILE 28 OK 37 92 - 40 - 9044/3.2=8, 10709/3.2=8...(7) HA THR 33 + QG2 ILE 90 OK 23 93 - 25 - 11005/3.2=5, 10346=4...(7) HA THR 33 + QG2 ILE 23 OK 13 81 - 16 - 11213/3.3=4, 10346=2, ~10837=1 HA PHE 104 - QG2 ILE 23 lone 5 79 - 6 - 8085/8140=2, 11213/3.3=1 HA PHE 104 - QG2 ILE 90 lone 5 91 - 5 - Peak 8180 from cnoeabs.peaks (5.27, 0.68, 12.63 ppm; 4.19 A): 3 out of 4 assignments used, quality = 0.91: HA THR 33 + QD1 ILE 28 OK 82 94 - 87 - 11005=23, 3.2/9104=21...(17) HA PHE 104 + QD1 ILE 28 OK 40 92 - 44 - 9044/2.1=12, 9041/2.1=10...(8) HA THR 33 + QD1 ILE 90 OK 22 56 - 39 - 11005=10, 3.0/9103=7...(13) HA PHE 104 - QD1 ILE 90 lone 5 54 - 10 - 5.6/10509=1, 9044/781=1...(4) Peak 8182 from cnoeabs.peaks (8.99, 0.68, 12.63 ppm; 3.96 A): 3 out of 6 assignments used, quality = 0.93: H ILE 11 + QD1 ILE 28 OK 71 93 - 76 - 4.0/8762=16, 4.0/8761=13...(18) H ASP 26 + QD1 ILE 28 OK 57 98 - 58 - 6315/2.1=9, 9021/2.1=8...(22) H SER 34 + QD1 ILE 28 OK 47 85 - 55 - 4.1/9104=15...(9) H ILE 11 - QD1 ILE 90 OK 24 55 - 44 - 4.0/8762=9, 4.0/8761=9...(12) H ASP 26 - QD1 ILE 90 OK 13 60 - 21 - ~11277=2, 3.0/9047=2...(8) H SER 34 - QD1 ILE 90 poor 10 48 - 21 - 3.6/11005=5, 4.4/9103=4...(4) Peak 8183 from cnoeabs.peaks (9.01, 0.72, 20.00 ppm; 3.82 A): 2 out of 2 assignments used, quality = 0.89: H SER 34 + QG2 VAL 29 OK 84 100 - 84 - 8215=23, 3.6/8186=20...(18) H ASP 26 + QG2 VAL 29 OK 33 98 - 34 - 4.7/10344=8, 9080/4.0=7...(12) Peak 8184 from cnoeabs.peaks (8.03, 3.61, 46.79 ppm; 5.57 A): 0 out of 4 assignments used, low quality = 0.37: H GLY 32 - HA2 GLY 30 OK 37 87 - 43 - 8185/1.8=32, 8209=8...(5) H LYS 88 - HA2 GLY 30 poor 10 94 - 10 - 8185/1.8=6, 3.6/8205=2 H GLN 50 - HA2 GLY 30 poor 10 91 - 11 - 8185/1.8=6, 4.6/9404=1 HD22 ASN 68 - HA2 GLY 30 lone 5 71 - 7 - 8185/1.8=4 Peak 8185 from cnoeabs.peaks (8.03, 3.92, 46.79 ppm; 4.81 A): 0 out of 4 assignments used, low quality = 0.38: H GLY 32 - HA3 GLY 30 OK 38 87 - 44 - 3.6/8203=20, 8184/1.8=18...(6) H LYS 88 - HA3 GLY 30 lone 8 94 - 8 - 8184/1.8=5 H GLN 50 - HA3 GLY 30 lone 7 91 - 7 - 8184/1.8=5 HD22 ASN 68 - HA3 GLY 30 lone 4 71 - 6 - 8184/1.8=2 Peak 8186 from cnoeabs.peaks (5.25, 0.72, 20.00 ppm; 3.69 A): 2 out of 2 assignments used, quality = 0.85: HA THR 33 + QG2 VAL 29 OK 80 100 - 80 - 8224=20, 8181/4.0=18...(21) HA PHE 104 + QG2 VAL 29 OK 23 100 - 23 - 8181/4.0=6, 10345/2.1=6...(6) Peak 8187 from cnoeabs.peaks (3.74, 0.72, 20.00 ppm; 3.24 A): 2 out of 7 assignments used, quality = 0.88: HB2 SER 34 + QG2 VAL 29 OK 78 100 - 78 - 8232=26, 1.8/10350=22...(16) HD3 PRO 35 + QG2 VAL 29 OK 47 98 - 48 - 4.8/8183=9, 3.8/9073=8...(10) HA3 GLY 97 - QG2 VAL 29 lone 4 77 - 5 - 1.8/8188=1 HA LEU 55 - QG2 VAL 29 lone 2 75 - 3 - HB3 SER 38 - QG2 VAL 29 lone 2 61 - 2 - HA ARG 44 - QG2 VAL 29 lone 1 75 - 2 - HA TRP 80 - QG2 VAL 29 lone 1 71 - 1 - Peak 8188 from cnoeabs.peaks (3.66, 0.72, 20.00 ppm; 3.08 A): 4 out of 10 assignments used, quality = 0.92: HB3 SER 34 + QG2 VAL 29 OK 77 100 - 77 - 10350=28, 1.8/8187=18...(15) HD2 PRO 35 + QG2 VAL 29 OK 31 63 - 49 - 1.8/8187=11, 4.8/8183=8...(10) HB2 SER 9 + QG2 VAL 29 OK 28 98 - 29 - 4.0/8554=4, 8040=3...(12) HB3 SER 9 + QG2 VAL 29 OK 28 99 - 29 - 4.0/8554=4, 8040=3...(12) HA GLU 63 - QG2 VAL 29 lone 9 96 - 9 - 3.0/8194=1 HD3 PRO 100 - QG2 VAL 29 lone 6 71 - 9 - 10177/9075=1 HA2 GLY 97 - QG2 VAL 29 lone 5 100 - 5 - HB3 PHE 79 - QG2 VAL 29 lone 3 99 - 3 - HA GLN 96 - QG2 VAL 29 lone 2 63 - 3 - HA LEU 83 - QG2 VAL 29 lone 1 81 - 1 - Peak 8189 from cnoeabs.peaks (3.92, 0.75, 20.64 ppm; 4.16 A): 3 out of 5 assignments used, quality = 0.89: HB THR 33 + QG1 VAL 29 OK 66 85 - 77 - 3.0/9076=19, ~8186=15...(16) HA3 GLY 30 + QG1 VAL 29 OK 48 100 - 49 - 8202=12, 1.8/8199=9...(10) HA LEU 70 + QG1 VAL 29 OK 37 87 - 43 - 3.0/809=8, 9067/4.0=6...(13) HA ILE 61 - QG1 VAL 29 lone 2 87 - 2 - HB2 SER 107 - QG1 VAL 29 lone 1 73 - 1 - Peak 8190 from cnoeabs.peaks (3.75, 0.75, 20.64 ppm; 3.80 A): 2 out of 7 assignments used, quality = 0.89: HB2 SER 34 + QG1 VAL 29 OK 80 100 - 80 - 8232/2.1=23, 8232=19...(12) HD3 PRO 35 + QG1 VAL 29 OK 43 100 - 43 - 9063/2.1=9, 4.9/8191=8...(9) HA3 GLY 97 - QG1 VAL 29 lone 5 87 - 6 - 1.8/8191=1, 9063/2.1=1 HA LEU 55 - QG1 VAL 29 lone 2 63 - 4 - HA ARG 44 - QG1 VAL 29 lone 1 85 - 2 - HA TRP 80 - QG1 VAL 29 lone 1 82 - 2 - HB3 TRP 16 - QG1 VAL 29 lone 1 70 - 2 - Peak 8191 from cnoeabs.peaks (3.65, 0.75, 20.64 ppm; 3.56 A): 3 out of 8 assignments used, quality = 0.91: HB3 SER 34 + QG1 VAL 29 OK 80 100 - 80 - 10350/2.1=23...(13) HB3 SER 9 + QG1 VAL 29 OK 33 100 - 34 - 8040/2.1=4, 9064/2.1=4...(13) HB2 SER 9 + QG1 VAL 29 OK 33 100 - 34 - 8040/2.1=4, 9064/2.1=4...(13) HD3 PRO 100 - QG1 VAL 29 poor 8 81 - 10 - 10177/9078=2 HA GLU 63 - QG1 VAL 29 lone 8 92 - 9 - 9064/2.1=1, 4.1/8198=1 HA2 GLY 97 - QG1 VAL 29 lone 6 98 - 6 - 1.8/8190=1 HB3 PHE 79 - QG1 VAL 29 lone 4 98 - 4 - HA LEU 83 - QG1 VAL 29 lone 1 71 - 2 - Peak 8192 from cnoeabs.peaks (2.23, 4.24, 60.60 ppm; 4.95 A): 0 out of 20 assignments used, low quality = 0.16: HB2 ASN 20 - HA VAL 102 OK 16 64 - 25 - 8595/3.2=8, ~8596=4...(9) HG3 GLN 96 - HA VAL 102 poor 8 51 - 16 - ~10215=1, 7277/3.0=1...(8) HG3 GLU 54 - HA VAL 102 poor 7 49 - 13 - ~7272=2, 8344/3.2=2...(5) HG2 GLN 96 - HA VAL 102 poor 6 44 - 14 - ~2885=2, ~7277=2...(6) HB3 GLN 49 - HA VAL 29 lone 5 92 - 5 - 4.3/6581=3 HB2 GLN 86 - HA VAL 29 lone 4 68 - 5 - HG3 GLU 54 - HA VAL 29 lone 4 75 - 5 - HG3 GLU 94 - HA VAL 29 lone 4 88 - 4 - HG3 GLU 94 - HA VAL 102 lone 3 60 - 6 - HG3 GLN 89 - HA VAL 102 lone 3 74 - 4 - HB3 GLN 49 - HA VAL 102 lone 3 64 - 4 - 4.3/6581=2 HG2 GLN 89 - HA VAL 102 lone 2 68 - 4 - HB2 GLN 86 - HA VAL 102 lone 2 44 - 5 - HG2 GLN 96 - HA VAL 29 lone 2 68 - 4 - HB2 ASN 20 - HA VAL 29 lone 2 92 - 3 - HG3 GLN 89 - HA VAL 29 lone 2 100 - 2 - HG2 GLN 89 - HA VAL 29 lone 2 96 - 2 - HG3 GLN 96 - HA VAL 29 lone 2 77 - 3 - HB2 GLN 19 - HA VAL 102 lone 2 48 - 4 - HB2 GLN 19 - HA VAL 29 lone 1 73 - 2 - Peak 8193 from cnoeabs.peaks (1.98, 0.72, 20.00 ppm; 3.30 A): 4 out of 17 assignments used, quality = 0.91: HB3 GLN 27 + QG2 VAL 29 OK 65 99 - 66 - 3.0/8194=12, 4.5/9074=11...(19) HB2 GLN 27 + QG2 VAL 29 OK 64 99 - 66 - 3.0/8194=12, 4.5/9074=11...(19) HB2 LYS 31 + QG2 VAL 29 OK 14 100 - 14 - 4.6/9084=8, 11156=2, ~9095=2 HB VAL 69 + QG2 VAL 29 OK 12 97 - 13 - 4.4/803=3, 2.1/11210=2 HB3 LEU 70 - QG2 VAL 29 poor 9 63 - 15 - 4.0/803=3, ~8189=3...(5) HB3 PRO 100 - QG2 VAL 29 lone 7 99 - 7 - 11156=1 HG3 PRO 100 - QG2 VAL 29 lone 6 87 - 7 - 2.3/8188=1 HG2 PRO 100 - QG2 VAL 29 lone 6 87 - 7 - 2.3/8188=1 HB ILE 90 - QG2 VAL 29 lone 5 100 - 5 - HB VAL 6 - QG2 VAL 29 lone 5 99 - 5 - 2.1/11210=1 HG13 ILE 90 - QG2 VAL 29 lone 3 73 - 4 - HB2 GLU 94 - QG2 VAL 29 lone 2 100 - 2 - HB2 GLN 72 - QG2 VAL 29 lone 2 100 - 2 - HB2 GLU 54 - QG2 VAL 29 lone 1 79 - 2 - HB3 GLN 19 - QG2 VAL 29 lone 1 100 - 1 - HB3 GLN 89 - QG2 VAL 29 lone 1 73 - 1 - HB3 GLU 101 - QG2 VAL 29 lone 1 59 - 1 - Peak 8194 from cnoeabs.peaks (2.06, 0.72, 20.00 ppm; 3.42 A): 2 out of 8 assignments used, quality = 0.86: HG2 GLN 27 + QG2 VAL 29 OK 75 97 - 77 - 8165=18, 3.5/9074=16...(21) HG2 PRO 35 + QG2 VAL 29 OK 44 100 - 44 - 2.3/8187=12, 2.3/8195=6...(12) HG3 GLN 50 - QG2 VAL 29 lone 9 96 - 10 - 10415/3.2=2, ~10414=1 HG3 GLU 110 - QG2 VAL 29 poor 9 68 - 13 - 1.8/8195=2, 3.0/805=2...(5) HB2 GLU 63 - QG2 VAL 29 poor 8 59 - 13 - 3.0/8195=2, 3.0/8195=2 QE MET 92 - QG2 VAL 29 lone 8 90 - 8 - 11020/9075=1 HB2 GLN 49 - QG2 VAL 29 lone 3 100 - 3 - HB2 TYR 39 - QG2 VAL 29 lone 1 87 - 1 - Peak 8195 from cnoeabs.peaks (2.19, 0.72, 20.00 ppm; 3.31 A): 6 out of 10 assignments used, quality = 0.92: HG3 GLN 27 + QG2 VAL 29 OK 71 100 - 71 - 1.8/8194=16, 3.5/9074=15...(17) HB VAL 102 + QG2 VAL 29 OK 38 100 - 38 - 8166=7, 2.1/11210=7...(13) HB2 PRO 35 + QG2 VAL 29 OK 36 100 - 36 - 3.0/8187=9, 2.3/8194=8...(11) HG2 GLU 63 + QG2 VAL 29 OK 11 98 - 12 - 8399/2.1=1, 3.0/8194=1 HG3 GLU 63 + QG2 VAL 29 OK 11 98 - 12 - 8399/2.1=1, 3.0/8194=1 HG2 GLU 110 + QG2 VAL 29 OK 11 92 - 12 - 1.8/8194=2, 3067/2.1=2 HG3 GLN 96 - QG2 VAL 29 lone 5 96 - 5 - HB3 GLU 94 - QG2 VAL 29 lone 2 68 - 2 - HB2 ASN 20 - QG2 VAL 29 lone 1 85 - 2 - HG2 GLU 94 - QG2 VAL 29 lone 1 59 - 2 - Peak 8196 from cnoeabs.peaks (1.08, 0.72, 20.00 ppm; 3.26 A): 4 out of 5 assignments used, quality = 0.81: QG2 THR 8 + QG2 VAL 29 OK 67 100 - 67 - 8030=27, 8030/2.1=14...(16) HG12 ILE 11 + QG2 VAL 29 OK 27 77 - 35 - 3.2/11210=7, 10869/3.2=5...(15) HB2 LEU 51 + QG2 VAL 29 OK 14 84 - 16 - 3.1/11210=3, 9398/2.1=1...(6) HG LEU 51 + QG2 VAL 29 OK 12 71 - 16 - 2.1/11210=4, ~11211=2 HD3 LYS 98 - QG2 VAL 29 lone 2 65 - 3 - Peak 8197 from cnoeabs.peaks (1.99, 0.75, 20.64 ppm; 3.86 A): 4 out of 15 assignments used, quality = 0.92: HB3 GLN 27 + QG1 VAL 29 OK 67 97 - 69 - 4.5/9077=12, 4.5/9078=11...(20) HB2 GLN 27 + QG1 VAL 29 OK 66 95 - 69 - 4.5/9077=12, 4.5/9078=11...(20) HB2 LYS 31 + QG1 VAL 29 OK 19 98 - 20 - 4.6/9085=11, 3.0/9095=4...(4) HB VAL 69 + QG1 VAL 29 OK 16 92 - 17 - 4.4/809=5, 2.1/11211=2...(5) HB3 PRO 100 - QG1 VAL 29 lone 9 100 - 8 - 3.0/8191=2, 11156/2.1=1 HB ILE 90 - QG1 VAL 29 lone 7 100 - 7 - HG3 PRO 100 - QG1 VAL 29 lone 7 77 - 8 - 2.3/8191=2 HG2 PRO 100 - QG1 VAL 29 lone 7 77 - 8 - 2.3/8191=2 HB VAL 6 - QG1 VAL 29 lone 5 100 - 5 - HB2 GLN 72 - QG1 VAL 29 lone 4 100 - 4 - HG13 ILE 90 - QG1 VAL 29 lone 4 61 - 6 - HB2 GLU 94 - QG1 VAL 29 lone 3 98 - 3 - HB2 GLU 54 - QG1 VAL 29 lone 2 68 - 3 - HB3 GLN 19 - QG1 VAL 29 lone 1 98 - 1 - HB3 GLN 89 - QG1 VAL 29 lone 1 61 - 2 - Peak 8198 from cnoeabs.peaks (2.19, 0.75, 20.64 ppm; 4.15 A): 3 out of 10 assignments used, quality = 0.93: HG3 GLN 27 + QG1 VAL 29 OK 78 100 - 79 - 3.5/9077=17, 3.5/9078=16...(17) HB VAL 102 + QG1 VAL 29 OK 47 100 - 48 - 2.1/11211=8, 8166/2.1=7...(15) HB2 PRO 35 + QG1 VAL 29 OK 40 100 - 41 - 3.0/8190=11, ~8187=8...(12) HG2 GLU 110 - QG1 VAL 29 OK 14 92 - 15 - 3067/2.1=2, 3.0/811=2...(6) HG2 GLU 63 - QG1 VAL 29 OK 13 98 - 13 - 8399/2.1=2, ~8399=1...(4) HG3 GLU 63 - QG1 VAL 29 OK 13 98 - 13 - 8399/2.1=2, ~8399=1...(4) HG3 GLN 96 - QG1 VAL 29 lone 6 96 - 6 - HB3 GLU 94 - QG1 VAL 29 lone 2 68 - 3 - HG2 GLU 94 - QG1 VAL 29 lone 2 59 - 3 - HB2 ASN 20 - QG1 VAL 29 lone 2 85 - 2 - Peak 8199 from cnoeabs.peaks (0.74, 3.61, 46.79 ppm; 3.95 A): 5 out of 8 assignments used, quality = 0.76: QG2 VAL 29 + HA2 GLY 30 OK 33 95 - 35 - 8202/1.8=9, ~8189=7...(8) QG1 VAL 29 + HA2 GLY 30 OK 31 99 - 31 - 8189/1.8=11, 3.2/8205=6...(7) QD1 ILE 23 + HA2 GLY 30 OK 26 98 - 27 - 8202/1.8=7, 3.3/9089=4...(9) QD1 ILE 11 + HA2 GLY 30 OK 22 87 - 25 - 8202/1.8=6, 2.9/9089=5...(9) QD2 LEU 109 + HA2 GLY 30 OK 11 98 - 12 - 2.1/9089=3, 8202/1.8=3...(5) QG2 VAL 69 - HA2 GLY 30 poor 9 63 - 15 - 9799/1.8=4, 8461/2.9=4...(4) HB3 LEU 55 - HA2 GLY 30 lone 3 82 - 4 - 8202/1.8=1 QG2 ILE 90 - HA2 GLY 30 lone 2 59 - 3 - Peak 8202 from cnoeabs.peaks (0.74, 3.92, 46.79 ppm; 3.86 A): 6 out of 8 assignments used, quality = 0.83: QG1 VAL 29 + HA3 GLY 30 OK 39 99 - 39 - 8189=12, 8199/1.8=8...(9) QG2 VAL 29 + HA3 GLY 30 OK 35 95 - 37 - 2.1/8189=10, 8199/1.8=9...(9) QD1 ILE 23 + HA3 GLY 30 OK 28 98 - 28 - 8199/1.8=7, 3.3/9092=5...(9) QD1 ILE 11 + HA3 GLY 30 OK 23 87 - 26 - 8199/1.8=6, 10837=3...(8) QG2 VAL 69 + HA3 GLY 30 OK 13 63 - 21 - 9799=4, 8461/2.9=3...(7) QD2 LEU 109 + HA3 GLY 30 OK 11 98 - 11 - 8199/1.8=3, ~9089=2...(5) HB3 LEU 55 - HA3 GLY 30 lone 4 82 - 5 - QG2 ILE 90 - HA3 GLY 30 lone 2 59 - 4 - Peak 8203 from cnoeabs.peaks (4.33, 3.92, 46.79 ppm; 5.42 A): 0 out of 5 assignments used, low quality = 0.25: HA LYS 31 - HA3 GLY 30 OK 25 91 - 28 - 3.6/8185=24, ~2818=1 HA THR 5 - HA3 GLY 30 lone 2 100 - 2 - HA GLN 86 - HA3 GLY 30 lone 2 87 - 2 - HA ALA 3 - HA3 GLY 30 lone 2 99 - 2 - HA ASN 85 - HA3 GLY 30 lone 1 82 - 2 - Peak 8204 from cnoeabs.peaks (4.25, 3.92, 46.79 ppm; 4.92 A): 6 out of 11 assignments used, quality = 0.84: HA VAL 29 + HA3 GLY 30 OK 44 99 - 44 - 3.2/8189=12, 8205/1.8=12...(7) HA ILE 28 + HA3 GLY 30 OK 29 100 - 30 - 8205/1.8=6, 6380/2.9=5...(9) HA ALA 24 + HA3 GLY 30 OK 25 100 - 25 - 8205/1.8=6, 651/2.9=6...(5) HA3 GLY 106 + HA3 GLY 30 OK 24 98 - 24 - ~11282=16, 8205/1.8=6 HA VAL 102 + HA3 GLY 30 OK 21 100 - 22 - 8205/1.8=5, 6380/2.9=4...(5) HA LEU 109 + HA3 GLY 30 OK 13 97 - 13 - 8205/1.8=4, 4.0/8202=2...(4) HA ALA 47 - HA3 GLY 30 lone 6 94 - 6 - 6380/2.9=1, 8205/1.8=1 HA ASN 87 - HA3 GLY 30 lone 6 70 - 8 - 3.6/8185=4, 8205/1.8=2 HB THR 74 - HA3 GLY 30 lone 5 93 - 5 - 6380/2.9=1 HA SER 38 - HA3 GLY 30 lone 4 100 - 4 - HA HIS 59 - HA3 GLY 30 lone 1 63 - 2 - Peak 8205 from cnoeabs.peaks (4.26, 3.61, 46.79 ppm; 4.47 A): 6 out of 10 assignments used, quality = 0.77: HA VAL 29 + HA2 GLY 30 OK 38 90 - 43 - 9066=9, 3.2/8199=8...(8) HA ALA 24 + HA2 GLY 30 OK 21 100 - 21 - 651/2.9=5, 3.0/815=5...(5) HA3 GLY 106 + HA2 GLY 30 OK 20 88 - 22 - 2.9/11282=16, 8204/1.8=4 HA ILE 28 + HA2 GLY 30 OK 19 100 - 19 - 8204/1.8=5, 6380/2.9=4...(5) HA VAL 102 + HA2 GLY 30 OK 17 96 - 18 - 8204/1.8=4, 6380/2.9=3...(5) HA LEU 109 + HA2 GLY 30 OK 12 100 - 12 - 4.0/9089=3, 4.0/8199=2...(4) HA ASN 87 - HA2 GLY 30 lone 6 88 - 6 - 3.6/8184=3, 8204/1.8=1 HA ALA 47 - HA2 GLY 30 lone 4 79 - 5 - 6380/2.9=1, 8204/1.8=1 HB THR 74 - HA2 GLY 30 lone 3 77 - 4 - 6380/2.9=1 HA SER 38 - HA2 GLY 30 lone 3 95 - 3 - Peak 8211 from cnoeabs.peaks (1.01, 3.83, 44.47 ppm; 4.28 A): 3 out of 5 assignments used, quality = 0.71: QG2 THR 33 + HA3 GLY 32 OK 62 99 - 62 - 940/3.6=32, 9097/1.8=26...(5) HG12 ILE 11 + HA3 GLY 32 OK 13 59 - 23 - 6421/3.6=5, 9097/1.8=5...(8) QG2 THR 37 + HA3 GLY 32 OK 13 98 - 13 - 9097/1.8=5, 6421/3.6=3...(4) HB3 GLN 50 - HA3 GLY 32 lone 8 91 - 9 - 9097/1.8=3, 6421/3.6=3 QG1 VAL 25 - HA3 GLY 32 lone 4 70 - 5 - 9097/1.8=1 Peak 8213 from cnoeabs.peaks (0.76, 3.95, 71.45 ppm; 3.92 A): 3 out of 13 assignments used, quality = 0.98: QG2 ILE 28 + HB THR 33 OK 78 94 - 83 - 3.2/9103=14, 8179/3.0=14...(19) QG1 VAL 29 + HB THR 33 OK 74 98 - 75 - 9076/3.0=17, 8189=15...(15) QD1 ILE 11 + HB THR 33 OK 58 100 - 59 - 11213/3.0=12, 10837=10...(18) QG2 VAL 29 - HB THR 33 OK 42 59 - 71 - 8186/3.0=14, 2.1/8189=12...(16) QG2 VAL 69 - HB THR 33 OK 32 96 - 33 - 9799=10, 4.2/6946=6...(8) QG2 ILE 90 - HB THR 33 OK 26 95 - 28 - 3.2/9103=6, 8179/3.0=4...(10) QD1 ILE 23 - HB THR 33 OK 23 99 - 23 - 11213/3.0=5, 10837=4...(7) QD2 LEU 36 - HB THR 33 OK 15 84 - 18 - 9145/4.4=3, 8214/2.1=2...(8) HB3 LEU 55 - HB THR 33 OK 11 100 - 11 - 8214/2.1=1, 3.1/2239=1, ~9107=1 QG2 ILE 23 - HB THR 33 poor 10 59 - 17 - 3.3/10837=3, 8179/3.0=2...(5) HG2 LYS 52 - HB THR 33 poor 9 79 - 12 - 9413/2231=2, 8214/2.1=1, ~9105=1 QD1 ILE 67 - HB THR 33 poor 8 63 - 13 - ~9105=2, 10468/2231=1...(4) QD2 LEU 109 - HB THR 33 lone 7 99 - 7 - Peak 8214 from cnoeabs.peaks (0.77, 1.02, 21.57 ppm; 2.66 A): 6 out of 12 assignments used, quality = 0.89: QG2 ILE 28 + QG2 THR 33 OK 56 98 - 58 - 3.2/9105=11, 3.2/9104=9...(19) QG1 VAL 29 + QG2 THR 33 OK 42 95 - 44 - 2.1/9104=6, 4.0/9060=6...(14) QD1 ILE 11 + QG2 THR 33 OK 33 100 - 33 - 2.1/9106=7, 189=4...(9) QG2 ILE 90 + QG2 THR 33 OK 14 98 - 14 - 3.2/9104=2, 8179/3.2=2, ~9103=1 QG2 VAL 69 + QG2 THR 33 OK 13 99 - 14 - 9799/2.1=4, 4.2/11214=2 QD1 ILE 23 + QG2 THR 33 OK 11 96 - 11 - 11213/3.2=2, 2.1/9105=1...(4) QD2 LEU 36 - QG2 THR 33 poor 9 91 - 10 - 9145/4.1=1 HB3 LEU 55 - QG2 THR 33 lone 6 100 - 6 - QD1 ILE 67 - QG2 THR 33 lone 6 73 - 8 - 2.1/9105=2 QG2 ILE 23 - QG2 THR 33 lone 6 70 - 8 - 3.2/9105=1, 8179/3.2=1 HG2 LYS 52 - QG2 THR 33 lone 5 87 - 6 - 2.9/9105=1 QD2 LEU 109 - QG2 THR 33 lone 3 96 - 3 - Peak 8217 from cnoeabs.peaks (2.33, 3.95, 71.45 ppm; 3.14 A): 2 out of 8 assignments used, quality = 0.82: HB3 ASP 26 + HB THR 33 OK 57 100 - 57 - 8218/2.1=13, 8978=10...(12) HB2 ASP 26 + HB THR 33 OK 57 99 - 57 - 8218/2.1=13, 8978=10...(12) HG2 GLU 54 - HB THR 33 lone 8 94 - 8 - 8345/2.1=3, ~8343=2 HG2 GLN 72 - HB THR 33 lone 2 68 - 3 - 5.1/6989=2 HB2 GLU 101 - HB THR 33 lone 2 84 - 2 - HB3 LEU 17 - HB THR 33 lone 2 70 - 2 - HB2 GLN 81 - HB THR 33 lone 1 81 - 1 - HG2 GLN 49 - HB THR 33 lone 1 75 - 1 - Peak 8218 from cnoeabs.peaks (2.32, 1.02, 21.57 ppm; 3.18 A): 2 out of 10 assignments used, quality = 0.80: HB2 ASP 26 + QG2 THR 33 OK 56 100 - 56 - 8217/2.1=14, ~8217=8...(12) HB3 ASP 26 + QG2 THR 33 OK 56 99 - 56 - 8217/2.1=14, ~8217=8...(12) HG2 GLU 54 - QG2 THR 33 poor 10 79 - 12 - 1.8/8343=3, 8345=3, 8217/2.1=2 HG2 GLN 72 - QG2 THR 33 lone 2 87 - 2 - HB2 GLU 101 - QG2 THR 33 lone 2 63 - 3 - HG2 GLN 49 - QG2 THR 33 lone 2 92 - 2 - HG3 GLU 101 - QG2 THR 33 lone 1 68 - 2 - HG2 GLU 101 - QG2 THR 33 lone 1 65 - 2 - HB2 GLN 81 - QG2 THR 33 lone 1 59 - 1 - HG2 GLN 86 - QG2 THR 33 lone 1 71 - 1 - Peak 8221 from cnoeabs.peaks (4.25, 1.02, 21.57 ppm; 2.95 A): 3 out of 10 assignments used, quality = 0.85: HA ILE 28 + QG2 THR 33 OK 66 100 - 66 - 9056=16, 10709/3.2=11...(14) HA VAL 29 + QG2 THR 33 OK 50 93 - 54 - 3.0/9060=12, 9111/2.1=7...(17) HA VAL 102 + QG2 THR 33 OK 11 98 - 11 - 9056=3, 10709/3.2=2...(4) HA SER 38 - QG2 THR 33 lone 8 97 - 8 - 3.0/940=2, 9111/2.1=1 HA ALA 47 - QG2 THR 33 lone 7 84 - 8 - 2.1/9106=3 HA ALA 24 - QG2 THR 33 lone 6 100 - 6 - 8939=1 HA LEU 109 - QG2 THR 33 lone 5 100 - 5 - HB THR 74 - QG2 THR 33 lone 2 82 - 3 - HA ASN 87 - QG2 THR 33 lone 1 84 - 1 - HA3 GLY 106 - QG2 THR 33 lone 1 92 - 1 - Peak 8222 from cnoeabs.peaks (4.47, 1.02, 21.57 ppm; 3.99 A): 3 out of 10 assignments used, quality = 0.77: HA2 GLY 32 + QG2 THR 33 OK 63 93 - 68 - 3.6/940=28, 9097=26...(6) HA SER 9 + QG2 THR 33 OK 26 100 - 26 - 3.6/11214=6, 2.9/8556=5...(8) HA VAL 21 + QG2 THR 33 OK 17 87 - 19 - 3.2/9104=4, 8173/9104=2...(9) HA SER 107 - QG2 THR 33 lone 3 99 - 3 - HA ASN 68 - QG2 THR 33 lone 2 59 - 4 - HA LYS 88 - QG2 THR 33 lone 2 81 - 3 - HA PRO 100 - QG2 THR 33 lone 2 77 - 2 - HA SER 4 - QG2 THR 33 lone 1 91 - 2 - HA GLN 19 - QG2 THR 33 lone 1 84 - 1 - HA GLN 89 - QG2 THR 33 lone 1 71 - 1 - Peak 8223 from cnoeabs.peaks (4.25, 5.25, 59.81 ppm; 3.27 A): 4 out of 10 assignments used, quality = 0.94: HA ILE 28 + HA THR 33 OK 76 100 - 76 - 10709=29, 3.6/8181=17...(15) HA VAL 29 + HA THR 33 OK 65 93 - 70 - 3.0/8181=21, 3.2/8186=16...(18) HA VAL 102 + HA THR 33 OK 16 98 - 16 - 10709=5, 8221/3.2=2...(6) HA SER 38 + HA THR 33 OK 11 97 - 11 - 3.0/930=2, 9111/3.0=1...(4) HA ALA 24 - HA THR 33 lone 7 100 - 7 - 8939/3.2=1, 8220/3.6=1 HA ALA 47 - HA THR 33 lone 7 84 - 8 - ~8306=1, ~9106=1, 8221/3.2=1 HA LEU 109 - HA THR 33 lone 6 100 - 6 - HB THR 74 - HA THR 33 lone 3 82 - 4 - HA3 GLY 106 - HA THR 33 lone 1 92 - 1 - HA ASN 87 - HA THR 33 lone 1 84 - 1 - Peak 8224 from cnoeabs.peaks (0.73, 5.25, 59.81 ppm; 3.55 A): 2 out of 7 assignments used, quality = 0.94: QG2 VAL 29 + HA THR 33 OK 82 100 - 82 - 8186=35, 4.0/8181=17...(21) QG1 VAL 29 + HA THR 33 OK 69 90 - 77 - 2.1/8186=25, 4.0/8181=17...(18) QD1 ILE 11 - HA THR 33 OK 25 65 - 39 - 2.1/933=7, 11213=7...(14) QD1 ILE 23 - HA THR 33 OK 12 87 - 14 - 11213=3, 3.3/8179=2...(5) QG2 VAL 21 - HA THR 33 lone 6 70 - 8 - 8121/9044=1, ~8222=1 QD2 LEU 109 - HA THR 33 lone 5 87 - 5 - HB3 LEU 55 - HA THR 33 lone 3 59 - 5 - Peak 8225 from cnoeabs.peaks (2.32, 5.25, 59.81 ppm; 4.77 A): 3 out of 10 assignments used, quality = 0.94: HB2 ASP 26 + HA THR 33 OK 74 100 - 75 - 8217/3.0=19, 8218/3.2=19...(11) HB3 ASP 26 + HA THR 33 OK 74 99 - 75 - 8217/3.0=19, 8218/3.2=19...(11) HG2 GLU 54 + HA THR 33 OK 12 79 - 15 - 8218/3.2=3, ~8343=3...(4) HG2 GLN 72 - HA THR 33 lone 3 87 - 4 - HB2 GLU 101 - HA THR 33 lone 3 63 - 5 - HG3 GLU 101 - HA THR 33 lone 2 68 - 3 - HG2 GLU 101 - HA THR 33 lone 2 65 - 3 - HG2 GLN 49 - HA THR 33 lone 2 92 - 2 - HB2 GLN 81 - HA THR 33 lone 2 59 - 3 - HG2 GLN 86 - HA THR 33 lone 1 71 - 2 - Peak 8226 from cnoeabs.peaks (8.18, 5.25, 59.81 ppm; 3.29 A): 3 out of 6 assignments used, quality = 0.87: H VAL 29 + HA THR 33 OK 77 93 - 83 - 8181=34, 4.0/8186=13...(18) H LEU 70 + HA THR 33 OK 32 100 - 32 - 6946/3.0=6, 3.0/932=6...(9) H PHE 10 + HA THR 33 OK 21 100 - 21 - 11214/3.2=4, 11215/3.0=3...(9) H PHE 79 - HA THR 33 lone 3 96 - 3 - HE3 TRP 42 - HA THR 33 lone 2 98 - 2 - H VAL 6 - HA THR 33 lone 1 70 - 1 - Peak 8227 from cnoeabs.peaks (9.18, 1.02, 21.57 ppm; 4.11 A): 3 out of 4 assignments used, quality = 0.85: H GLN 27 + QG2 THR 33 OK 74 100 - 74 - 9113/2.1=23, 8999=21...(12) H LEU 12 + QG2 THR 33 OK 31 88 - 36 - 9113/2.1=7, 6099=6...(11) H TRP 16 + QG2 THR 33 OK 16 99 - 16 - 8228/4.1=6, 9113/2.1=5 HE1 TRP 80 - QG2 THR 33 lone 7 93 - 7 - 9113/2.1=2, 8228/4.1=1 Peak 8229 from cnoeabs.peaks (9.18, 3.74, 64.80 ppm; 4.51 A): 3 out of 4 assignments used, quality = 0.81: H GLN 27 + HB2 SER 34 OK 65 100 - 65 - 9115/1.8=21, 8228/4.0=19...(13) H TRP 16 + HB2 SER 34 OK 39 99 - 39 - 9115/1.8=12, 6158/3.0=10...(6) H LEU 12 + HB2 SER 34 OK 12 88 - 14 - 9115/1.8=4, 8228/4.0=4...(4) HE1 TRP 80 - HB2 SER 34 lone 6 93 - 6 - 9115/1.8=2, 8228/4.0=2 Peak 8230 from cnoeabs.peaks (1.97, 3.74, 64.80 ppm; 3.82 A): 5 out of 18 assignments used, quality = 0.83: HB2 GLN 27 + HB2 SER 34 OK 47 99 - 48 - 4.0/8229=10, 8235/1.8=8...(13) HB3 GLN 27 + HB2 SER 34 OK 47 99 - 48 - 4.0/8229=10, 3.0/9122=8...(13) HB3 GLU 63 + HB2 SER 34 OK 20 87 - 23 - 8235/1.8=4, 1.8/9122=3...(9) HG2 PRO 100 + HB2 SER 34 OK 14 100 - 14 - 8235/1.8=3, 2.3/952=2...(6) HG3 PRO 100 + HB2 SER 34 OK 14 100 - 14 - 8235/1.8=3, 2.3/952=2...(6) HB3 PRO 100 - HB2 SER 34 poor 9 81 - 11 - 3.0/952=2, ~8235=2...(4) HG13 ILE 90 - HB2 SER 34 lone 4 98 - 4 - HB VAL 69 - HB2 SER 34 lone 4 100 - 4 - 9120/4.0=1 HB ILE 90 - HB2 SER 34 lone 4 92 - 4 - HB3 LEU 70 - HB2 SER 34 lone 3 94 - 3 - 9120/4.0=1 HB2 LYS 31 - HB2 SER 34 lone 3 98 - 3 - HB2 GLU 54 - HB2 SER 34 lone 3 99 - 3 - HB2 GLU 94 - HB2 SER 34 lone 2 98 - 2 - HB3 GLU 101 - HB2 SER 34 lone 1 92 - 2 - HB3 GLN 89 - HB2 SER 34 lone 1 98 - 1 - HB3 GLN 19 - HB2 SER 34 lone 1 98 - 1 - HB2 GLN 72 - HB2 SER 34 lone 1 85 - 1 - HB VAL 6 - HB2 SER 34 lone 1 82 - 1 - Peak 8231 from cnoeabs.peaks (1.82, 3.74, 64.80 ppm; 4.72 A): 3 out of 6 assignments used, quality = 0.93: HB VAL 29 + HB2 SER 34 OK 90 100 - 91 - 2.1/8187=28, 2.1/8190=27...(12) HB3 GLU 110 + HB2 SER 34 OK 24 99 - 24 - 9124/1.8=6, 10025/4.9=5...(6) HB ILE 67 + HB2 SER 34 OK 10 100 - 10 - 9124/1.8=3, ~9750=1, 9121/4.0=1 HB3 GLN 86 - HB2 SER 34 lone 7 97 - 7 - 9124/1.8=2 HB3 GLU 56 - HB2 SER 34 lone 5 96 - 6 - 9124/1.8=1 HB VAL 76 - HB2 SER 34 lone 3 81 - 4 - Peak 8232 from cnoeabs.peaks (0.73, 3.74, 64.80 ppm; 2.98 A): 2 out of 7 assignments used, quality = 0.88: QG2 VAL 29 + HB2 SER 34 OK 72 100 - 73 - 8187=22, 10350/1.8=19...(14) QG1 VAL 29 + HB2 SER 34 OK 58 91 - 64 - 2.1/8187=16...(13) QD1 ILE 23 - HB2 SER 34 lone 3 88 - 3 - QD1 ILE 11 - HB2 SER 34 lone 3 68 - 4 - 11213/9116=1, 8215/4.0=1 HB3 LEU 55 - HB2 SER 34 lone 2 61 - 3 - QD2 LEU 109 - HB2 SER 34 lone 1 88 - 1 - QG2 VAL 21 - HB2 SER 34 lone 1 68 - 2 - Peak 8235 from cnoeabs.peaks (1.95, 3.65, 64.80 ppm; 4.16 A): 5 out of 19 assignments used, quality = 0.89: HB2 GLN 27 + HB3 SER 34 OK 53 93 - 57 - 4.0/9115=12, 8230/1.8=11...(14) HB3 GLN 27 + HB3 SER 34 OK 51 90 - 57 - 4.0/9115=12, 8230/1.8=10...(14) HB3 GLU 63 + HB3 SER 34 OK 27 98 - 28 - 8230/1.8=5, 3.0/9125=3...(12) HG2 PRO 100 + HB3 SER 34 OK 17 100 - 17 - 8230/1.8=3, ~8230=2...(9) HG3 PRO 100 + HB3 SER 34 OK 17 100 - 17 - 8230/1.8=3, ~8230=2...(9) HB3 PRO 100 - HB3 SER 34 poor 9 59 - 16 - 1.8/2810=2, 8230/1.8=2...(7) HG13 ILE 90 - HB3 SER 34 lone 6 100 - 6 - HB2 LYS 31 - HB3 SER 34 lone 6 88 - 7 - 4.6/8209=3 HB3 LEU 70 - HB3 SER 34 lone 5 100 - 5 - 9120/4.0=1 HB VAL 69 - HB3 SER 34 lone 5 96 - 5 - 9120/4.0=1 HB ILE 90 - HB3 SER 34 lone 4 75 - 6 - HB2 GLU 54 - HB3 SER 34 lone 3 100 - 3 - HB2 GLU 94 - HB3 SER 34 lone 3 87 - 3 - HB3 GLU 101 - HB3 SER 34 lone 3 99 - 3 - HB3 GLN 89 - HB3 SER 34 lone 2 100 - 2 - HB3 GLN 19 - HB3 SER 34 lone 1 87 - 2 - HB2 GLN 72 - HB3 SER 34 lone 1 65 - 2 - HB VAL 6 - HB3 SER 34 lone 1 61 - 2 - HG3 PRO 43 - HB3 SER 34 lone 1 77 - 1 - Peak 8237 from cnoeabs.peaks (7.26, 0.79, 25.52 ppm; 3.20 A): 4 out of 8 assignments used, quality = 0.82: HH2 TRP 60 + QD2 LEU 36 OK 54 100 - 54 - 8240/2.1=13, 2.5/9146=11...(15) QE PHE 10 + QD2 LEU 36 OK 41 100 - 41 - 2.2/8238=10, 8240/2.1=9...(10) HZ3 TRP 60 + QD2 LEU 36 OK 24 65 - 37 - 4.3/9146=7, 8240/2.1=6...(11) H PHE 99 + QD2 LEU 36 OK 11 100 - 11 - 8240/2.1=3, 3.3/9165=1 HE3 TRP 48 - QD2 LEU 36 lone 10 96 - 10 - 5.1/9147=2, 8240/2.1=2 HZ PHE 79 - QD2 LEU 36 lone 4 100 - 4 - 8240/2.1=1 HE22 GLN 86 - QD2 LEU 36 lone 3 96 - 3 - HH2 TRP 42 - QD2 LEU 36 lone 1 92 - 2 - Peak 8238 from cnoeabs.peaks (7.04, 0.79, 25.52 ppm; 3.41 A): 5 out of 8 assignments used, quality = 0.79: QD PHE 10 + QD2 LEU 36 OK 49 100 - 49 - 8241/2.1=11, 2.2/8237=10...(14) H LYS 58 + QD2 LEU 36 OK 37 81 - 46 - 8241/2.1=12, 3.7/8248=6...(13) HD21 ASN 68 + QD2 LEU 36 OK 15 96 - 16 - 3.5/9165=2, 3.5/9165=2...(5) QE PHE 40 + QD2 LEU 36 OK 14 82 - 17 - 2.2/9149=4, ~9150=2...(5) QE PHE 99 + QD2 LEU 36 OK 11 99 - 11 - 8241/2.1=2, 4.5/9165=1 HH2 TRP 48 - QD2 LEU 36 poor 7 61 - 11 - 6.6/9147=2, 4.3/8237=1...(5) HE22 GLN 72 - QD2 LEU 36 lone 6 90 - 6 - HE21 GLN 81 - QD2 LEU 36 lone 4 98 - 4 - Peak 8239 from cnoeabs.peaks (7.45, 1.15, 24.55 ppm; 3.03 A): 2 out of 6 assignments used, quality = 0.70: HZ2 TRP 60 + QD1 LEU 36 OK 57 99 - 58 - 2.8/10352=14, 9606=12...(17) H VAL 25 + QD1 LEU 36 OK 31 100 - 31 - 4.6/9143=7, 9146/2.1=6...(9) HZ2 TRP 16 - QD1 LEU 36 lone 7 94 - 8 - 9146/2.1=1, 11238/3.1=1 H GLY 97 - QD1 LEU 36 lone 7 82 - 8 - 9146/2.1=2 HZ3 TRP 16 - QD1 LEU 36 lone 5 99 - 5 - 9146/2.1=1 HE22 GLN 89 - QD1 LEU 36 lone 2 91 - 3 - Peak 8240 from cnoeabs.peaks (7.25, 1.15, 24.55 ppm; 2.85 A): 4 out of 9 assignments used, quality = 0.74: HH2 TRP 60 + QD1 LEU 36 OK 46 100 - 46 - 2.5/8239=13, 8237/2.1=9...(14) QE PHE 10 + QD1 LEU 36 OK 31 100 - 31 - 2.2/8241=8, 8237/2.1=7...(8) HZ3 TRP 60 + QD1 LEU 36 OK 22 70 - 31 - 4.3/8239=7, 5.9/10352=5...(11) H PHE 99 + QD1 LEU 36 OK 11 100 - 11 - 8237/2.1=2, 3.3/8242=1, 7883=1 HE3 TRP 48 - QD1 LEU 36 lone 7 94 - 7 - 8237/2.1=2, 5.1/9148=2 HZ PHE 79 - QD1 LEU 36 lone 4 100 - 4 - HE22 GLN 86 - QD1 LEU 36 lone 2 94 - 2 - HZ3 TRP 80 - QD1 LEU 36 lone 1 61 - 2 - HH2 TRP 42 - QD1 LEU 36 lone 1 90 - 1 - Peak 8241 from cnoeabs.peaks (7.02, 1.15, 24.55 ppm; 3.46 A): 2 out of 6 assignments used, quality = 0.71: H LYS 58 + QD1 LEU 36 OK 47 98 - 49 - 8238/2.1=8, 3.7/8250=7...(16) QD PHE 10 + QD1 LEU 36 OK 44 93 - 48 - 8238/2.1=11, 2.2/8240=10...(13) QE PHE 99 - QD1 LEU 36 poor 9 85 - 11 - 8238/2.1=2, 2.2/10162=2 HD21 ASN 68 - QD1 LEU 36 poor 9 75 - 12 - 8238/2.1=3, 3.5/8242=2...(4) HE21 GLN 81 - QD1 LEU 36 lone 4 100 - 4 - HE22 GLN 72 - QD1 LEU 36 lone 3 63 - 4 - 8238/2.1=1 Peak 8242 from cnoeabs.peaks (3.01, 1.15, 24.55 ppm; 3.40 A): 5 out of 8 assignments used, quality = 0.88: HE3 LYS 58 + QD1 LEU 36 OK 77 100 - 77 - 3.0/10873=15, 9556=15...(27) HB3 PHE 41 + QD1 LEU 36 OK 17 91 - 19 - 9556=3, 4.0/1057=3...(5) HB2 ASN 68 + QD1 LEU 36 OK 16 100 - 16 - 9165/2.1=3, 9167/2.1=2...(6) HB3 ASN 68 + QD1 LEU 36 OK 16 100 - 16 - 9165/2.1=3, 9167/2.1=2...(6) HB2 PHE 99 + QD1 LEU 36 OK 12 97 - 12 - 3.3/8240=3, 9165/2.1=2...(5) HD3 ARG 44 - QD1 LEU 36 poor 7 63 - 10 - 9165/2.1=1 HD2 ARG 44 - QD1 LEU 36 poor 6 61 - 10 - 9165/2.1=1 HB3 HIS 7 - QD1 LEU 36 lone 2 65 - 3 - Peak 8243 from cnoeabs.peaks (2.88, 1.15, 24.55 ppm; 3.69 A): 4 out of 7 assignments used, quality = 0.91: HE2 LYS 58 + QD1 LEU 36 OK 76 98 - 78 - 1.8/8242=20...(26) HD3 ARG 66 + QD1 LEU 36 OK 41 79 - 53 - 1.8/2075=4, 2084=4...(30) HE2 LYS 88 + QD1 LEU 36 OK 18 100 - 18 - 9166/2.1=2, ~9166=2...(7) HE3 LYS 88 + QD1 LEU 36 OK 18 99 - 18 - ~9166=2, 9166/2.1=2...(6) HB2 ASN 78 - QD1 LEU 36 lone 4 73 - 5 - HB3 ASN 78 - QD1 LEU 36 lone 3 82 - 4 - HB2 ASN 85 - QD1 LEU 36 lone 1 87 - 1 - Peak 8244 from cnoeabs.peaks (0.98, 1.46, 44.48 ppm; 3.70 A): 5 out of 7 assignments used, quality = 0.92: QG1 VAL 25 + HB2 LEU 36 OK 63 99 - 63 - 9170/3.1=11, 8245/1.8=11...(22) QG2 THR 37 + HB2 LEU 36 OK 60 98 - 62 - 8261=14, 6456/4.6=12...(10) HG13 ILE 28 + HB2 LEU 36 OK 21 77 - 27 - 8247/3.1=4, 8245/1.8=4...(7) HB2 LEU 15 + HB2 LEU 36 OK 18 82 - 22 - 9170/3.1=4, 4.6/9140=4...(7) QG1 VAL 14 + HB2 LEU 36 OK 16 65 - 24 - 8245/1.8=4, ~10852=4...(8) QG2 THR 33 - HB2 LEU 36 poor 10 71 - 14 - 9170/3.1=2, 9106=2...(5) QG2 THR 74 - HB2 LEU 36 lone 7 90 - 8 - 8245/1.8=1, 8247/3.1=1 Peak 8245 from cnoeabs.peaks (0.97, 1.75, 44.48 ppm; 3.53 A): 6 out of 8 assignments used, quality = 0.91: QG1 VAL 25 + HB3 LEU 36 OK 58 100 - 58 - 8244/1.8=10, 9170/3.1=10...(20) QG2 THR 37 + HB3 LEU 36 OK 49 87 - 57 - 3.2/9157=15, 8244/1.8=10...(9) HG13 ILE 28 + HB3 LEU 36 OK 22 93 - 24 - 8247/3.1=4, 8244/1.8=3...(7) QG1 VAL 14 + HB3 LEU 36 OK 19 85 - 22 - 2.1/10852=4, 8244/1.8=3...(7) HG3 LYS 52 + HB3 LEU 36 OK 19 71 - 27 - 1.8/1038=3, 8247/3.1=3...(10) HB2 LEU 15 + HB3 LEU 36 OK 19 96 - 20 - 9170/3.1=3, 8247/3.1=3...(7) QG1 VAL 76 - HB3 LEU 36 poor 8 73 - 11 - 10930/3.1=1, 10929/3.1=1 QG2 THR 74 - HB3 LEU 36 lone 7 99 - 7 - 8244/1.8=1, 8247/3.1=1 Peak 8246 from cnoeabs.peaks (0.99, 1.57, 27.00 ppm; 3.68 A): 5 out of 21 assignments used, quality = 0.87: QG2 THR 37 + HG LEU 36 OK 57 100 - 57 - 8262=14, 8260/2.1=13...(11) QG1 VAL 25 + HG LEU 36 OK 53 94 - 56 - 9170/2.1=14, 8247/2.1=11...(18) QG1 VAL 25 + HG LEU 12 OK 16 41 - 39 - 8944=5, 8962/3.7=5...(19) HG13 ILE 28 + HG LEU 36 OK 15 59 - 25 - 8247/2.1=5, 9170/2.1=4...(8) HB2 LEU 15 + HG LEU 36 OK 14 65 - 21 - 9170/2.1=5, 8247/2.1=4...(6) QG2 THR 33 - HG LEU 36 lone 8 87 - 10 - 9170/2.1=2, 8214/2.1=2 HB3 GLN 50 - HG LEU 36 poor 6 63 - 10 - ~10351=2, ~8254=1...(4) QG2 THR 37 - HG LEU 109 poor 6 58 - 11 - 8257/2.1=2, 8262/3.0=1...(4) QG1 VAL 25 - HG LEU 109 poor 5 51 - 10 - 8944=1 QG2 THR 74 - HG LEU 36 lone 5 75 - 7 - 9170/2.1=1, 8247/2.1=1 QG2 THR 37 - HG LEU 12 lone 5 48 - 10 - 8257/2.1=2, ~9193=1, ~8783=1 QG2 THR 74 - HG LEU 109 lone 3 37 - 7 - QG2 THR 74 - HG LEU 12 lone 2 30 - 7 - 4.0/7045=1 QG2 THR 33 - HG LEU 12 lone 2 36 - 5 - 8227/5.3=3 HB2 LEU 15 - HG LEU 12 lone 2 25 - 7 - QG2 THR 33 - HG LEU 109 lone 2 45 - 4 - HG13 ILE 28 - HG LEU 109 lone 2 28 - 5 - HG13 ILE 28 - HG LEU 12 lone 1 22 - 4 - HB2 LEU 15 - HG LEU 109 lone 1 32 - 2 - HB3 GLN 50 - HG LEU 109 lone 1 30 - 2 - HB3 GLN 50 - HG LEU 12 lone 0 24 - 1 - Peak 8247 from cnoeabs.peaks (0.98, 0.79, 25.52 ppm; 2.70 A): 6 out of 9 assignments used, quality = 0.79: QG1 VAL 25 + QD2 LEU 36 OK 41 100 - 42 - 9170/2.1=9, 8244/3.1=4...(11) QG2 THR 37 + QD2 LEU 36 OK 36 93 - 39 - 9170/2.1=8, 8257=7...(9) HG13 ILE 28 + QD2 LEU 36 OK 18 87 - 21 - 9170/2.1=3, 778=2...(8) HB2 LEU 15 + QD2 LEU 36 OK 15 91 - 16 - 3.1/8249=4, 9170/2.1=3...(6) HG3 LYS 52 + QD2 LEU 36 OK 12 61 - 20 - 2.9/1055=2, ~1535=2...(7) QG1 VAL 14 + QD2 LEU 36 OK 10 77 - 13 - 9170/2.1=2, 8245/3.1=1...(5) QG2 THR 33 - QD2 LEU 36 lone 6 59 - 10 - 9170/2.1=1, 4.1/9145=1, 8214=1 QG1 VAL 76 - QD2 LEU 36 lone 6 63 - 9 - 2.1/8248=2, 10929=1 QG2 THR 74 - QD2 LEU 36 lone 5 96 - 5 - Peak 8248 from cnoeabs.peaks (0.32, 0.79, 25.52 ppm; 2.88 A): 4 out of 5 assignments used, quality = 0.84: QD2 LEU 55 + QD2 LEU 36 OK 48 99 - 49 - 8250/2.1=8, 1698=6...(15) QG2 ILE 61 + QD2 LEU 36 OK 44 96 - 46 - 3.3/8249=14, 8250/2.1=7...(10) HB2 LYS 58 + QD2 LEU 36 OK 38 81 - 47 - 8250/2.1=7, 3.6/10874=6...(17) QG1 VAL 21 + QD2 LEU 36 OK 12 97 - 13 - 2.1/11149=2, 8250/2.1=2...(5) QG2 VAL 76 - QD2 LEU 36 poor 9 79 - 11 - 2.1/10929=2, 10927=1, 8250/2.1=1 Peak 8249 from cnoeabs.peaks (0.09, 0.79, 25.52 ppm; 2.96 A): 2 out of 3 assignments used, quality = 0.62: QD1 ILE 61 + QD2 LEU 36 OK 55 98 - 56 - 8251/2.1=21, 8374=14...(14) QD1 LEU 15 + QD2 LEU 36 OK 16 79 - 21 - 8251/2.1=8, 3.1/8247=2, ~9170=1 QB ALA 22 - QD2 LEU 36 lone 4 61 - 7 - 8251/2.1=2 Peak 8250 from cnoeabs.peaks (0.33, 1.15, 24.55 ppm; 3.29 A): 4 out of 5 assignments used, quality = 0.94: QD2 LEU 55 + QD1 LEU 36 OK 60 100 - 61 - 8248/2.1=12, 8351/8251=6...(30) QG2 ILE 61 + QD1 LEU 36 OK 59 100 - 59 - 3.3/8251=18, 8248/2.1=11...(17) HB2 LYS 58 + QD1 LEU 36 OK 58 92 - 64 - 3.6/10873=12, 8248/2.1=9...(23) QG1 VAL 21 + QD1 LEU 36 OK 13 90 - 15 - 8248/2.1=3, 8880/4.7=2...(5) QG2 VAL 76 - QD1 LEU 36 poor 9 63 - 14 - 2.1/10930=2, 8248/2.1=2 Peak 8251 from cnoeabs.peaks (0.09, 1.15, 24.55 ppm; 3.01 A): 2 out of 3 assignments used, quality = 0.66: QD1 ILE 61 + QD1 LEU 36 OK 58 99 - 58 - 8249/2.1=23, 8376=11...(17) QD1 LEU 15 + QD1 LEU 36 OK 21 85 - 24 - 8249/2.1=7, 3.1/9170=3...(5) QB ALA 22 - QD1 LEU 36 lone 4 70 - 6 - 8249/2.1=2 Peak 8253 from cnoeabs.peaks (1.97, 1.15, 24.55 ppm; 3.18 A): 8 out of 18 assignments used, quality = 0.95: HB2 GLN 27 + QD1 LEU 36 OK 58 100 - 58 - 4.5/9148=8, 3.0/8254=7...(21) HB3 GLN 27 + QD1 LEU 36 OK 57 99 - 58 - 4.5/9148=8, 3.0/8254=7...(21) HB ILE 90 + QD1 LEU 36 OK 25 93 - 27 - 3.0/1058=3, 9169/2.1=2...(8) HG13 ILE 90 + QD1 LEU 36 OK 20 97 - 21 - 3.8/1058=2, 9169/2.1=2...(7) HB2 LYS 31 + QD1 LEU 36 OK 19 99 - 20 - 3.0/10873=3, 9169/2.1=2...(10) HB VAL 69 + QD1 LEU 36 OK 18 100 - 18 - 2.1/10473=3, 2.1/11219=2...(6) HB3 LEU 70 + QD1 LEU 36 OK 17 93 - 18 - 1.8/10871=2, 9169/2.1=2...(4) HB3 GLU 63 + QD1 LEU 36 OK 14 85 - 16 - 3.0/9164=2, 3.0/9164=2...(4) HB2 GLU 54 - QD1 LEU 36 lone 6 99 - 6 - 9192/8260=1 HG3 PRO 100 - QD1 LEU 36 lone 5 100 - 4 - HG2 PRO 100 - QD1 LEU 36 lone 5 100 - 4 - HB2 GLU 94 - QD1 LEU 36 lone 3 98 - 3 - HB3 PRO 100 - QD1 LEU 36 lone 3 82 - 4 - HB2 GLN 72 - QD1 LEU 36 lone 3 87 - 3 - HB3 GLN 89 - QD1 LEU 36 lone 2 97 - 2 - HB3 GLU 101 - QD1 LEU 36 lone 2 91 - 2 - HB VAL 6 - QD1 LEU 36 lone 1 84 - 2 - HB3 GLN 19 - QD1 LEU 36 lone 1 98 - 1 - Peak 8254 from cnoeabs.peaks (2.04, 1.15, 24.55 ppm; 3.68 A): 3 out of 6 assignments used, quality = 0.76: HG2 PRO 35 + QD1 LEU 36 OK 50 88 - 57 - 10351/2.1=9, 2.3/9164=9...(16) HG2 GLN 27 + QD1 LEU 36 OK 45 73 - 62 - 3.5/9148=15, 3.5/9150=10...(17) HG3 GLN 50 + QD1 LEU 36 OK 13 100 - 13 - 10351/2.1=3, 3.9/9163=1...(4) HB2 GLN 49 - QD1 LEU 36 poor 9 92 - 10 - 4.5/1064=3, 10351/2.1=2 QE MET 92 - QD1 LEU 36 lone 9 100 - 9 - 10351/2.1=2, 11020/9150=1 HB2 TYR 39 - QD1 LEU 36 lone 5 100 - 5 - 10351/2.1=1 Peak 8255 from cnoeabs.peaks (1.97, 1.46, 44.48 ppm; 4.37 A): 4 out of 18 assignments used, quality = 0.97: HB2 GLN 27 + HB2 LEU 36 OK 68 100 - 68 - 4.0/9140=11, 8253/3.1=9...(24) HB3 GLN 27 + HB2 LEU 36 OK 67 100 - 68 - 4.0/9140=11, 8253/3.1=9...(24) HB ILE 90 + HB2 LEU 36 OK 48 96 - 50 - 10682=6, 8253/3.1=4...(25) HG13 ILE 90 + HB2 LEU 36 OK 39 94 - 41 - 3.0/10682=4, 3.8/1026=3...(19) HB VAL 69 - HB2 LEU 36 OK 28 100 - 28 - 2.1/1030=3, 9169/3.1=3...(13) HB3 LEU 70 - HB2 LEU 36 OK 27 88 - 30 - 8253/3.1=3, 9169/3.1=3...(13) HB2 LYS 31 - HB2 LEU 36 OK 24 100 - 24 - 8253/3.1=3, 9169/3.1=3...(10) HB3 GLU 63 - HB2 LEU 36 OK 18 79 - 22 - ~1964=3, 8253/3.1=2...(11) HB2 GLU 54 - HB2 LEU 36 OK 11 96 - 12 - 3.0/1622=2, 4.6/7109=2...(4) HG2 PRO 100 - HB2 LEU 36 lone 6 99 - 6 - HG3 PRO 100 - HB2 LEU 36 lone 6 99 - 6 - HB2 GLU 94 - HB2 LEU 36 lone 6 99 - 6 - HB3 PRO 100 - HB2 LEU 36 lone 5 88 - 5 - HB2 GLN 72 - HB2 LEU 36 lone 4 92 - 4 - HB3 GLN 89 - HB2 LEU 36 lone 3 94 - 4 - HB VAL 6 - HB2 LEU 36 lone 3 90 - 3 - HB3 GLU 101 - HB2 LEU 36 lone 2 85 - 3 - HB3 GLN 19 - HB2 LEU 36 lone 2 99 - 2 - Peak 8257 from cnoeabs.peaks (0.82, 1.00, 19.20 ppm; 2.79 A): 4 out of 17 assignments used, quality = 0.60: QD2 LEU 36 + QG2 THR 37 OK 29 73 - 40 - 8247=8, 2.1/9170=8...(9) QG2 VAL 25 + QG2 THR 37 OK 26 85 - 31 - 2.1/8263=7, 4.0/8266=6...(10) QD1 LEU 51 + QG2 THR 37 OK 15 68 - 22 - 2.1/8259=5, 3.9/10427=3...(8) QG2 ILE 11 + QG2 THR 37 OK 11 79 - 14 - 3.2/1077=2, 162/2.1=2 QD1 LEU 12 - QG2 THR 37 lone 7 87 - 8 - QG2 ILE 23 - QG2 THR 37 lone 6 93 - 7 - 10770/3.0=2, 3.2/8263=1 QD1 ILE 67 - QG2 THR 37 lone 6 91 - 6 - 9734/4.1=1 QD1 LEU 109 - QG2 THR 37 lone 5 93 - 5 - HG2 LYS 52 - QG2 THR 37 lone 4 79 - 6 - HG LEU 15 - QG2 THR 37 lone 4 93 - 4 - 2.1/8259=1 QG2 VAL 102 - QG2 THR 37 lone 4 95 - 4 - QD1 LEU 17 - QG2 THR 37 lone 4 97 - 4 - QD2 LEU 17 - QG2 THR 37 lone 4 91 - 4 - QG2 ILE 28 - QG2 THR 37 lone 3 57 - 6 - QG2 VAL 6 - QG2 THR 37 lone 2 96 - 2 - QG1 VAL 6 - QG2 THR 37 lone 2 91 - 2 - HB2 LYS 84 - QG2 THR 37 lone 1 96 - 1 - Peak 8258 from cnoeabs.peaks (0.33, 1.00, 19.20 ppm; 3.08 A): 3 out of 5 assignments used, quality = 0.55: QD2 LEU 55 + QG2 THR 37 OK 34 100 - 34 - 2.1/8259=9, 2.1/8263=6...(8) HB2 LYS 58 + QG2 THR 37 OK 21 93 - 23 - 4.8/9186=5, 4.8/9187=5...(4) QG2 ILE 61 + QG2 THR 37 OK 14 100 - 15 - 8384/4.1=2, 3.3/9621=2 QG1 VAL 21 - QG2 THR 37 lone 5 88 - 6 - 4.3/9176=1 QG2 VAL 76 - QG2 THR 37 lone 2 61 - 4 - Peak 8259 from cnoeabs.peaks (0.45, 1.00, 19.20 ppm; 3.86 A): 3 out of 6 assignments used, quality = 0.64: QD1 LEU 55 + QG2 THR 37 OK 42 93 - 45 - 2.1/8258=19, 2.1/8263=9...(6) QD2 LEU 51 + QG2 THR 37 OK 29 82 - 36 - 3.9/10427=7, 2.1/8257=5...(10) QD1 LEU 70 + QG2 THR 37 OK 13 81 - 16 - 1700/8258=2, 3.1/9192=2...(4) QD2 LEU 15 - QG2 THR 37 lone 8 99 - 8 - 2.1/8257=1, 1700/8258=1 HG3 LYS 98 - QG2 THR 37 lone 7 85 - 8 - 3.0/8260=2, 3.0/8260=1 HB2 LYS 52 - QG2 THR 37 lone 7 88 - 8 - 3.4/8260=2, 2.9/8257=1 Peak 8260 from cnoeabs.peaks (1.14, 1.00, 19.20 ppm; 3.19 A): 5 out of 11 assignments used, quality = 0.79: QD1 LEU 36 + QG2 THR 37 OK 54 99 - 55 - 9170=14, 2.1/8247=9...(13) HG3 ARG 66 + QG2 THR 37 OK 21 99 - 21 - 2.9/8263=4, 2.9/8262=3...(7) HG LEU 51 + QG2 THR 37 OK 20 79 - 25 - 2.1/8259=7, 4.3/10427=4...(8) HB2 LEU 51 + QG2 THR 37 OK 16 65 - 24 - 3.0/10427=6, 3.1/8259=5...(7) HB VAL 14 + QG2 THR 37 OK 14 95 - 15 - 3.0/9180=4, 347/3.0=3...(5) HG2 LYS 13 - QG2 THR 37 lone 10 99 - 10 - 6453/4.1=1, 3.0/8261=1 HG3 LYS 13 - QG2 THR 37 lone 10 99 - 10 - 6453/4.1=1, 3.0/8261=1 HD3 LYS 52 - QG2 THR 37 lone 8 94 - 9 - 9432/4.1=1, 3.4/8259=1 HB2 LYS 98 - QG2 THR 37 lone 7 100 - 7 - 3.0/8259=1 HD3 LYS 98 - QG2 THR 37 lone 5 84 - 6 - 3.0/8259=1 QG2 THR 5 - QG2 THR 37 lone 1 100 - 1 - Peak 8261 from cnoeabs.peaks (1.46, 1.00, 19.20 ppm; 3.61 A): 7 out of 14 assignments used, quality = 0.89: HB2 LEU 36 + QG2 THR 37 OK 60 100 - 60 - 8244=14, 4.6/6456=12...(10) HG3 LYS 58 + QG2 THR 37 OK 36 100 - 37 - 3.9/9186=10, 3.9/9187=9...(5) HB3 LEU 51 + QG2 THR 37 OK 29 88 - 33 - 3.0/10427=7, 3.1/8259=7...(10) HG13 ILE 11 + QG2 THR 37 OK 12 59 - 19 - 3.2/8257=3, 3.8/1077=3...(9) HB2 LEU 109 + QG2 THR 37 OK 11 96 - 11 - 1.8/8262=2, 3.1/8257=1...(4) HD2 LYS 13 + QG2 THR 37 OK 11 95 - 11 - 3.0/8260=2, 3.0/8260=2 HD3 LYS 13 + QG2 THR 37 OK 11 95 - 11 - 3.0/8260=2, 3.0/8260=2 QB ALA 57 - QG2 THR 37 poor 10 92 - 11 - 1744/8339=2, 9533/9176=2 HB ILE 77 - QG2 THR 37 lone 9 100 - 9 - 4.5/9176=2 HG LEU 70 - QG2 THR 37 poor 7 70 - 11 - 2.1/8259=4, 2.9/9192=2 QB ALA 47 - QG2 THR 37 lone 6 70 - 8 - 2.1/9183=1 HG2 PRO 43 - QG2 THR 37 lone 4 93 - 5 - QB ALA 45 - QG2 THR 37 lone 4 100 - 4 - HG2 LYS 31 - QG2 THR 37 lone 2 61 - 3 - Peak 8262 from cnoeabs.peaks (1.57, 1.00, 19.20 ppm; 3.34 A): 4 out of 14 assignments used, quality = 0.79: HG LEU 36 + QG2 THR 37 OK 49 100 - 50 - 2.1/8260=11, 8246=10...(10) HB3 LYS 58 + QG2 THR 37 OK 28 93 - 30 - 1.8/8258=11, 4.8/9186=7...(5) HB2 LEU 55 + QG2 THR 37 OK 26 73 - 35 - 3.1/8258=12, 3.1/8259=8...(5) HB2 ARG 66 + QG2 THR 37 OK 23 95 - 24 - 1.8/8263=6, 3.9/1075=4...(6) HB3 LEU 109 - QG2 THR 37 lone 9 95 - 9 - 1.8/8261=2, 3.1/8257=1 QB ALA 62 - QG2 THR 37 lone 8 100 - 8 - 9646/4.1=2, 8393/8258=1 HB3 LYS 13 - QG2 THR 37 lone 7 81 - 9 - 3.0/8260=2, 3.0/8260=2 HB2 LEU 70 - QG2 THR 37 lone 6 70 - 8 - 3.1/8259=3, 1.8/9192=2 HG13 ILE 67 - QG2 THR 37 lone 5 84 - 6 - 2.1/8257=2, 6451/4.1=1 HG13 ILE 77 - QG2 THR 37 lone 5 100 - 5 - 3.0/8261=1 HG LEU 109 - QG2 THR 37 lone 5 63 - 8 - 2.1/8257=1, 3.0/8261=1, 8246=1 HG3 ARG 44 - QG2 THR 37 lone 4 100 - 4 - HG2 ARG 44 - QG2 THR 37 lone 4 100 - 4 - HB3 LEU 83 - QG2 THR 37 lone 4 96 - 4 - Peak 8263 from cnoeabs.peaks (1.72, 1.00, 19.20 ppm; 2.96 A): 4 out of 8 assignments used, quality = 0.75: HB VAL 25 + QG2 THR 37 OK 36 99 - 36 - 3.8/8266=8, 2.1/8257=6...(11) HB3 LEU 36 + QG2 THR 37 OK 33 79 - 42 - 9157/3.2=7, 4.6/6456=7...(8) HG LEU 55 + QG2 THR 37 OK 28 84 - 33 - 2.1/8258=13, 2.1/8259=8...(7) HB3 ARG 66 + QG2 THR 37 OK 20 100 - 20 - 1.8/8262=4, 3.9/1075=3...(7) HG12 ILE 23 - QG2 THR 37 lone 9 100 - 9 - 3.2/8257=1 HB2 GLN 96 - QG2 THR 37 lone 6 100 - 6 - 4.1/8266=1 HB3 LYS 88 - QG2 THR 37 lone 5 81 - 6 - 4.8/9187=1 HB3 PRO 35 - QG2 THR 37 lone 4 59 - 7 - 9139/4.1=3 Peak 8264 from cnoeabs.peaks (2.34, 1.00, 19.20 ppm; 3.47 A): 3 out of 8 assignments used, quality = 0.73: HG2 GLU 54 + QG2 THR 37 OK 66 100 - 66 - 1.8/8343=25, 8345=23...(9) HB3 ASP 26 + QG2 THR 37 OK 11 96 - 11 - 3.0/8992=3, 4.0/6315=2 HB2 ASP 26 + QG2 THR 37 OK 10 91 - 11 - 3.0/8992=3, 4.0/6315=2 HG2 GLU 75 - QG2 THR 37 poor 8 73 - 11 - 8345=3, 3.0/9188=1 HB2 GLU 101 - QG2 THR 37 lone 6 98 - 6 - 1.8/9192=1 HB3 LEU 17 - QG2 THR 37 lone 5 91 - 5 - HB2 PRO 100 - QG2 THR 37 lone 3 81 - 3 - HB2 GLN 81 - QG2 THR 37 lone 3 96 - 3 - Peak 8265 from cnoeabs.peaks (7.07, 1.00, 19.20 ppm; 3.26 A): 2 out of 8 assignments used, quality = 0.70: QE PHE 40 + QG2 THR 37 OK 49 100 - 49 - 9173/2.1=11, 10400=10...(11) HZ PHE 40 + QG2 THR 37 OK 42 95 - 45 - 9173/2.1=11, 2.2/10400=8...(11) QD PHE 10 - QG2 THR 37 poor 9 77 - 12 - 2.5/9187=2, 4.5/8756=2...(4) QE PHE 99 - QG2 THR 37 poor 9 87 - 11 - 10400=2, 10881/4.0=2, 9173/2.1=1 HD21 ASN 68 - QG2 THR 37 lone 6 94 - 6 - 3.5/9186=1, 3.5/9186=1 HE22 GLN 72 - QG2 THR 37 lone 6 98 - 6 - 9173/2.1=1 H LYS 98 - QG2 THR 37 lone 6 68 - 9 - 4.5/8266=1, 9173/2.1=1 HH2 TRP 48 - QG2 THR 37 lone 5 100 - 5 - 9173/2.1=1 Peak 8266 from cnoeabs.peaks (7.45, 1.00, 19.20 ppm; 3.67 A): 3 out of 6 assignments used, quality = 0.68: H VAL 25 + QG2 THR 37 OK 56 100 - 57 - 8959/3.0=12, 8267/4.1=11...(11) HE22 GLN 89 + QG2 THR 37 OK 16 96 - 17 - ~10091=6, 9172/2.1=4...(5) HZ2 TRP 60 + QG2 THR 37 OK 14 96 - 14 - 8267/4.1=3, 8239/8260=3...(5) H GLY 97 - QG2 THR 37 poor 10 91 - 10 - 9172/2.1=2, 8267/4.1=1 HZ2 TRP 16 - QG2 THR 37 lone 4 87 - 5 - 8267/4.1=1 HZ3 TRP 16 - QG2 THR 37 lone 4 100 - 4 - Peak 8271 from cnoeabs.peaks (7.07, 3.49, 63.43 ppm; 3.98 A): 3 out of 16 assignments used, quality = 0.76: QE PHE 40 + HB2 SER 38 OK 51 99 - 52 - 8272/1.8=14...(13) HZ PHE 40 + HB2 SER 38 OK 41 96 - 44 - 8272/1.8=11, ~8272=9...(11) QE PHE 99 + HB2 SER 38 OK 15 85 - 17 - 8272/1.8=5, 10881/3.9=3...(5) HD21 ASN 68 - HB2 SER 38 lone 6 93 - 6 - 8272/1.8=2, 9780/4.6=1 HH2 TRP 48 - HB2 SER 38 lone 5 100 - 5 - 8272/1.8=1 H LYS 98 - HB2 SER 38 lone 4 70 - 6 - 10150=1 HE22 GLN 72 - HB2 SER 38 lone 4 98 - 4 - HD21 ASN 68 - HA PRO 43 lone 3 47 - 7 - 6908/3.6=4, 9777/3.6=1 QD PHE 10 - HB2 SER 38 lone 3 75 - 3 - QE PHE 99 - HA PRO 43 lone 2 41 - 4 - HE22 GLN 72 - HA PRO 43 lone 1 51 - 3 - 9876/3.6=1 QE PHE 40 - HA PRO 43 lone 1 54 - 2 - HH2 TRP 48 - HA PRO 43 lone 1 55 - 1 - HZ PHE 40 - HA PRO 43 lone 1 49 - 1 - QD PHE 10 - HA PRO 43 lone 1 35 - 1 - H LYS 98 - HA PRO 43 lone 0 32 - 1 - Peak 8272 from cnoeabs.peaks (7.07, 3.70, 63.43 ppm; 4.23 A): 3 out of 7 assignments used, quality = 0.78: QE PHE 40 + HB3 SER 38 OK 53 100 - 53 - 8271/1.8=15...(13) HZ PHE 40 + HB3 SER 38 OK 43 88 - 49 - 8271/1.8=12, ~8271=10...(12) QE PHE 99 + HB3 SER 38 OK 17 94 - 18 - 8271/1.8=4, 10881/3.9=3...(6) HD21 ASN 68 - HB3 SER 38 lone 6 98 - 6 - 8271/1.8=2, 9780/4.6=2 HH2 TRP 48 - HB3 SER 38 lone 4 99 - 4 - 8271/1.8=1 HE22 GLN 72 - HB3 SER 38 lone 4 100 - 3 - 8271/1.8=1 QD PHE 10 - HB3 SER 38 lone 3 87 - 3 - Peak 8273 from cnoeabs.peaks (4.86, 3.49, 63.43 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.62: HA THR 37 + HB2 SER 38 OK 62 92 - 68 - 8274/1.8=35, 3.6/1085=27...(7) HA THR 37 - HA PRO 43 lone 1 46 - 3 - Peak 8274 from cnoeabs.peaks (4.87, 3.70, 63.43 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.70: HA THR 37 + HB3 SER 38 OK 70 96 - 73 - 8273/1.8=39, 3.6/1090=29...(8) Peak 8284 from cnoeabs.peaks (0.33, 2.66, 41.01 ppm; 4.42 A): 6 out of 15 assignments used, quality = 0.88: QG2 ILE 61 + HB3 ASP 65 OK 58 88 - 66 - 8373=20, 8372/1.8=19...(9) QD2 LEU 55 + HB2 PHE 40 OK 29 100 - 29 - 2.1/8915=4, ~8902=4...(11) QG2 ILE 61 + HB2 PHE 40 OK 23 100 - 23 - 8373=6, 1922/4.5=4...(5) QD2 LEU 55 + HB3 ASP 65 OK 22 89 - 25 - 8418/4.6=10, 8416/1.8=4...(5) QG1 VAL 21 + HB2 PHE 40 OK 20 88 - 23 - 8118/1.8=7, 8880/4.5=4...(5) HB2 LYS 58 + HB3 ASP 65 OK 14 78 - 18 - 8418/4.6=5, 8416/1.8=3...(5) QG1 VAL 21 - HB2 ASP 82 poor 10 72 - 13 - 584/3.0=3, 588/4.0=2...(5) QD2 LEU 55 - HB2 ASP 82 lone 6 88 - 7 - QG1 VAL 21 - HB3 ASP 65 lone 6 73 - 8 - 8418/4.6=2, 8416/1.8=1 HB2 LYS 58 - HB2 PHE 40 lone 6 93 - 6 - QG2 ILE 61 - HB2 ASP 82 lone 5 87 - 6 - 8373=1 QG2 VAL 76 - HB2 PHE 40 lone 4 61 - 6 - 9293/8307=1 QG2 VAL 76 - HB2 ASP 82 lone 3 48 - 7 - 11257/4.3=3 QG2 VAL 76 - HB3 ASP 65 lone 2 49 - 5 - HB2 LYS 58 - HB2 ASP 82 lone 2 77 - 3 - Peak 8290 from cnoeabs.peaks (6.90, 1.57, 26.05 ppm; 5.39 A): 4 out of 14 assignments used, quality = 0.72: QD PHE 41 + HG2 ARG 44 OK 41 100 - 41 - ~10896=8, ~10899=7...(10) QD PHE 41 + HG3 ARG 44 OK 41 100 - 41 - ~10896=8, ~10899=7...(10) H ASP 65 + HG2 ARG 44 OK 10 95 - 11 - 3.6/8409=1, 3.6/8408=1 H ASP 65 + HG3 ARG 44 OK 10 95 - 11 - 3.6/8409=1, 3.6/8408=1 H TRP 60 - HG2 ARG 44 poor 9 93 - 10 - 4.6/9618=1 H TRP 60 - HG3 ARG 44 poor 9 93 - 10 - 4.6/9618=1 H LEU 17 - HG2 ARG 44 lone 5 87 - 6 - 4.0/10894=2 H LEU 17 - HG3 ARG 44 lone 5 87 - 6 - 4.0/10894=2 HE22 GLN 19 - HG2 ARG 44 lone 4 61 - 7 - 3.5/10894=1 HE22 GLN 19 - HG3 ARG 44 lone 4 61 - 7 - 3.5/10894=1 HH2 TRP 80 - HG2 ARG 44 lone 4 90 - 4 - 7.9/9997=1 HH2 TRP 80 - HG3 ARG 44 lone 4 89 - 4 - 7.9/9997=1 HZ PHE 99 - HG2 ARG 44 lone 2 70 - 3 - HZ PHE 99 - HG3 ARG 44 lone 2 69 - 3 - Peak 8293 from cnoeabs.peaks (1.63, 1.47, 21.93 ppm; 3.51 A): 6 out of 12 assignments used, quality = 0.84: HB2 GLN 50 + QB ALA 45 OK 46 100 - 46 - 4.5/8296=16, 4.5/8297=10...(8) HB2 ARG 44 + QB ALA 45 OK 32 99 - 32 - 6542/2.9=8, 3.0/9251=4...(11) HB3 PRO 43 + QB ALA 45 OK 30 98 - 31 - 6542/2.9=5, ~9267=5...(13) HB3 LYS 13 + QB ALA 45 OK 23 79 - 29 - 3.0/8298=4, 4.9/9270=4...(11) HD2 LYS 58 + QB ALA 45 OK 12 99 - 12 - 6542/2.9=1, 1.8/1820=1 HB ILE 28 + QB ALA 45 OK 10 99 - 10 - 3.0/8295=3, 3.9/1321=2 HD2 LYS 31 - QB ALA 45 lone 6 100 - 6 - HD3 LYS 31 - QB ALA 45 lone 6 100 - 6 - HB ILE 11 - QB ALA 45 lone 5 100 - 5 - HG13 ILE 67 - QB ALA 45 lone 5 75 - 6 - 5.1/1321=1 HB2 LEU 55 - QB ALA 45 lone 4 85 - 5 - HB2 LEU 70 - QB ALA 45 lone 3 88 - 3 - Peak 8295 from cnoeabs.peaks (4.23, 1.47, 21.93 ppm; 4.73 A): 2 out of 10 assignments used, quality = 0.49: HA ALA 47 + QB ALA 45 OK 40 100 - 40 - 2.9/8301=22, ~7418=10...(7) HA ILE 28 + QB ALA 45 OK 15 93 - 16 - 3.0/1321=4, 3.0/8293=2...(5) HA LEU 109 - QB ALA 45 lone 7 82 - 9 - HA SER 38 - QB ALA 45 lone 6 100 - 6 - 10414/8299=1, 10415/9271=1 HB THR 74 - QB ALA 45 lone 6 100 - 6 - HA ALA 24 - QB ALA 45 lone 6 92 - 6 - ~8146=2, 8954/2.1=1 HA VAL 29 - QB ALA 45 lone 4 100 - 4 - HA HIS 59 - QB ALA 45 lone 4 87 - 4 - HA VAL 102 - QB ALA 45 lone 4 99 - 4 - HA3 GLY 106 - QB ALA 45 lone 2 100 - 2 - Peak 8296 from cnoeabs.peaks (6.37, 1.47, 21.93 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.54: HE21 GLN 50 + QB ALA 45 OK 54 100 - 54 - 9393=26, 1.7/8297=21...(6) QE TYR 39 - QB ALA 45 lone 6 93 - 6 - 4.4/9271=2, ~10740=1 Peak 8297 from cnoeabs.peaks (7.35, 1.47, 21.93 ppm; 3.75 A): 2 out of 8 assignments used, quality = 0.72: HE22 GLN 50 + QB ALA 45 OK 66 100 - 66 - 1.7/8296=37, 9394=25...(7) HZ3 TRP 42 + QB ALA 45 OK 20 98 - 20 - 10409/5.0=7, 8.3/9261=3...(7) H ASN 20 - QB ALA 45 lone 6 63 - 9 - 3.0/8298=2, 9265/5.0=2...(4) HH2 TRP 16 - QB ALA 45 lone 4 99 - 4 - HZ2 TRP 48 - QB ALA 45 lone 2 81 - 3 - HE22 GLN 81 - QB ALA 45 lone 2 96 - 2 - HZ PHE 10 - QB ALA 45 lone 1 81 - 2 - QE PHE 104 - QB ALA 45 lone 1 63 - 1 - Peak 8298 from cnoeabs.peaks (5.13, 1.47, 21.93 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.95: HA ASP 46 + QB ALA 45 OK 95 100 - 95 - 5.0=80, 3.0/1321=30...(12) HA LYS 13 - QB ALA 45 OK 36 91 - 40 - 9266/2.1=8, 6555/3.6=6...(14) HA ASN 20 - QB ALA 45 OK 12 87 - 13 - 6555/3.6=3, 3.0/8297=2...(4) HA PHE 99 - QB ALA 45 lone 8 85 - 9 - 9266/2.1=2, 6555/3.6=2 HA VAL 25 - QB ALA 45 lone 7 87 - 8 - 6555/3.6=2, 9266/2.1=1 Peak 8299 from cnoeabs.peaks (2.40, 1.47, 21.93 ppm; 4.68 A): 2 out of 8 assignments used, quality = 0.78: HG2 GLN 50 + QB ALA 45 OK 71 97 - 74 - 3.5/8296=35, 3.5/8297=24...(9) HB2 PHE 41 + QB ALA 45 OK 23 91 - 25 - 4.6/9261=16, 4.0/9261=6 HG3 GLN 19 - QB ALA 45 lone 9 99 - 9 - 3.8/1319=2, 5.0/8297=2 HG2 GLN 19 - QB ALA 45 lone 7 92 - 8 - 3.8/1319=2, 5.0/8297=2 HG2 GLU 56 - QB ALA 45 lone 7 92 - 8 - ~6543=1 HB2 PRO 100 - QB ALA 45 lone 7 68 - 10 - 2.3/1319=1 HG2 GLU 75 - QB ALA 45 lone 5 75 - 6 - 1.8/9270=2 HE2 LYS 98 - QB ALA 45 lone 1 63 - 2 - Peak 8300 from cnoeabs.peaks (3.16, 1.47, 21.93 ppm; 4.32 A): 3 out of 9 assignments used, quality = 0.92: HB3 ASP 46 + QB ALA 45 OK 63 99 - 64 - 3.9/1321=23, 1.8/9270=23...(6) HB3 TRP 42 + QB ALA 45 OK 54 99 - 55 - 3.8/9261=16, ~8294=14...(13) HB2 TRP 42 + QB ALA 45 OK 54 99 - 55 - 3.8/9261=16, ~8294=14...(13) HB3 ASN 85 - QB ALA 45 lone 8 79 - 9 - 1332/3.6=1, 3318/2.9=1...(4) HA LYS 52 - QB ALA 45 lone 8 100 - 8 - 6557/3.6=1, 1325/5.0=1 HB2 HIS 59 - QB ALA 45 lone 4 90 - 5 - 3.0/8295=1 HB3 HIS 59 - QB ALA 45 lone 4 87 - 5 - 3.0/8295=1 HB2 TRP 16 - QB ALA 45 lone 3 90 - 4 - HB3 PHE 99 - QB ALA 45 lone 3 59 - 4 - 3.0/8298=1 Peak 8301 from cnoeabs.peaks (7.85, 1.47, 21.93 ppm; 4.87 A): 3 out of 4 assignments used, quality = 0.79: H ALA 47 + QB ALA 45 OK 72 100 - 72 - 4.6/1321=23, 1326/5.0=22...(10) H ARG 66 + QB ALA 45 OK 14 90 - 15 - 6865/3.6=4, 4.6/1321=3...(4) HE22 GLN 49 + QB ALA 45 OK 12 91 - 14 - 4.5/9271=4, 1326/5.0=3...(4) H THR 37 - QB ALA 45 lone 6 68 - 9 - 4.6/9261=1, 6449=1 Peak 8303 from cnoeabs.peaks (0.75, 1.43, 20.20 ppm; 3.26 A): 6 out of 10 assignments used, quality = 0.79: QD1 ILE 11 + QB ALA 47 OK 44 98 - 45 - 2.1/8306=12, 190=4...(16) QD1 ILE 23 + QB ALA 47 OK 31 100 - 31 - 2.1/8305=8, 5.0/9284=3...(10) HB3 LEU 55 + QB ALA 47 OK 17 96 - 17 - 3.1/9293=5, 4.0/9283=2...(5) QG2 ILE 28 + QB ALA 47 OK 14 79 - 18 - 3.2/8305=3, 3.2/1344=2...(4) QG1 VAL 29 + QB ALA 47 OK 13 100 - 13 - 3.2/1344=2, 810/2.1=2...(4) QG2 VAL 69 + QB ALA 47 OK 12 84 - 14 - 4.2/9282=3, 9318/5.0=2, 9813=2 QD2 LEU 109 - QB ALA 47 lone 9 100 - 9 - 3028/2.1=1 QG2 VAL 29 - QB ALA 47 poor 8 81 - 10 - 3.2/1344=2, 4.0/9282=1 QD2 LEU 36 - QB ALA 47 poor 8 63 - 13 - QG2 ILE 90 - QB ALA 47 lone 6 81 - 8 - 4.0/9284=2 Peak 8304 from cnoeabs.peaks (0.58, 1.43, 20.20 ppm; 3.50 A): 4 out of 4 assignments used, quality = 0.67: QD1 ILE 77 + QB ALA 47 OK 47 100 - 47 - 10789=14, 2.1/10904=8...(8) HB2 PRO 43 + QB ALA 47 OK 20 100 - 20 - 4.5/8313=11, 9313/3.6=2...(5) QD1 LEU 83 + QB ALA 47 OK 11 92 - 12 - 3.1/8305=3, 9313/3.6=3 QD2 LEU 83 + QB ALA 47 OK 11 93 - 11 - 3.1/8305=3, 9319/5.0=2 Peak 8305 from cnoeabs.peaks (1.24, 1.43, 20.20 ppm; 3.46 A): 3 out of 9 assignments used, quality = 0.52: HD2 LYS 52 + QB ALA 47 OK 27 100 - 27 - 3.4/10904=4, 1560/3.6=3...(10) HG13 ILE 23 + QB ALA 47 OK 26 99 - 26 - 2.1/8303=7, 4.9/9284=4...(7) HG12 ILE 28 + QB ALA 47 OK 12 71 - 17 - 2.1/8552=3, 3.2/8303=2...(5) HB2 LEU 83 - QB ALA 47 lone 10 100 - 10 - 3.1/8304=3, 3.1/8304=3 HG12 ILE 67 - QB ALA 47 lone 8 99 - 8 - 4.0/9758=1, 2117/5.0=1 HB3 LEU 15 - QB ALA 47 lone 4 98 - 4 - HG2 LYS 84 - QB ALA 47 lone 2 75 - 3 - HB ILE 61 - QB ALA 47 lone 2 65 - 3 - HD2 LYS 84 - QB ALA 47 lone 2 65 - 3 - Peak 8306 from cnoeabs.peaks (1.05, 1.43, 20.20 ppm; 4.04 A): 3 out of 4 assignments used, quality = 0.69: HG12 ILE 11 + QB ALA 47 OK 51 100 - 51 - 2.1/8303=12, 1342/2.1=6...(16) HB3 GLN 50 + QB ALA 47 OK 26 94 - 29 - 1342/2.1=6, ~10415=4...(10) QG2 THR 33 + QB ALA 47 OK 13 75 - 17 - 9106=5, 1342/2.1=2...(4) QG2 THR 8 - QB ALA 47 lone 4 65 - 6 - Peak 8307 from cnoeabs.peaks (2.67, 1.43, 20.20 ppm; 3.66 A): 4 out of 8 assignments used, quality = 0.83: HB2 PHE 40 + QB ALA 47 OK 75 100 - 75 - 1.8/8309=21, 2.5/9289=16...(16) HB3 PHE 10 + QB ALA 47 OK 14 100 - 14 - 4.0/9282=2, 4.6/6091=2 HB3 ASP 65 + QB ALA 47 OK 13 98 - 13 - 9216=2, 9222/2.1=1, 4.6/1343=1 HB2 ASP 82 + QB ALA 47 OK 12 98 - 13 - 9216=2, ~7420=2, ~7423=2 HE2 LYS 84 - QB ALA 47 lone 4 77 - 5 - HG3 GLN 72 - QB ALA 47 lone 3 73 - 4 - HB2 ASN 87 - QB ALA 47 lone 3 84 - 3 - HB3 GLN 81 - QB ALA 47 lone 1 65 - 2 - Peak 8308 from cnoeabs.peaks (3.16, 1.43, 20.20 ppm; 3.33 A): 4 out of 8 assignments used, quality = 0.82: HB3 TRP 42 + QB ALA 47 OK 42 100 - 42 - 3.0/8313=14, 3.8/8314=7...(10) HB2 TRP 42 + QB ALA 47 OK 42 100 - 42 - 3.0/8313=14, 3.8/8314=7...(10) HB3 ASP 46 + QB ALA 47 OK 31 100 - 31 - 3.0/8312=10, 6563/2.9=7...(6) HA LYS 52 + QB ALA 47 OK 22 98 - 23 - 3.0/10904=4, 5.1/8305=3...(8) HB2 HIS 59 - QB ALA 47 lone 6 97 - 6 - 3.9/9289=1 HB3 HIS 59 - QB ALA 47 lone 6 96 - 6 - 3.9/9289=1 HB3 ASN 85 - QB ALA 47 lone 6 91 - 6 - ~7421=2, 4.0/9284=2 HB2 TRP 16 - QB ALA 47 lone 2 77 - 2 - Peak 8309 from cnoeabs.peaks (3.39, 1.43, 20.20 ppm; 3.50 A): 3 out of 3 assignments used, quality = 0.87: HB3 PHE 40 + QB ALA 47 OK 73 100 - 73 - 1.8/8307=20, 2.5/9289=15...(18) HA ILE 77 + QB ALA 47 OK 41 100 - 41 - 3.9/8304=11, 4.1/10904=5...(12) HB3 TRP 48 + QB ALA 47 OK 18 100 - 18 - 3.0/9315=6, 9322/8304=2...(5) Peak 8310 from cnoeabs.peaks (3.39, 4.23, 54.83 ppm; 4.72 A): 4 out of 6 assignments used, quality = 0.94: HB3 PHE 40 + HA ALA 47 OK 84 100 - 84 - 8309/2.1=26, ~8307=21...(14) HA ILE 77 + HA ALA 47 OK 34 100 - 34 - 8309/2.1=15, 8601/3.6=9...(7) HA ILE 77 + HA LEU 109 OK 30 67 - 45 - 2418/3.6=6, 2423/3.0=5...(18) HB3 TRP 48 + HA ALA 47 OK 20 100 - 20 - 8309/2.1=7, ~9315=6...(4) HB3 PHE 40 - HA LEU 109 poor 8 67 - 12 - 2.5/9288=2, 9223=2...(5) HB3 TRP 48 - HA LEU 109 lone 4 67 - 5 - 5.3/9340=2, 7137/3.0=1 Peak 8312 from cnoeabs.peaks (5.12, 1.43, 20.20 ppm; 4.27 A): 3 out of 5 assignments used, quality = 0.71: HA ASP 46 + QB ALA 47 OK 57 98 - 59 - 1326/2.9=28, 9274=22...(8) HA VAL 25 + QB ALA 47 OK 20 99 - 20 - 6561/2.9=4, 3.2/8945=3...(8) HA ASN 20 + QB ALA 47 OK 14 99 - 15 - 6561/2.9=5, 9274=4, ~9264=3 HA PHE 99 - QB ALA 47 lone 6 99 - 6 - 6561/2.9=2, 8872/9293=1 HA LYS 13 - QB ALA 47 lone 3 65 - 5 - 6561/2.9=3 Peak 8313 from cnoeabs.peaks (5.61, 1.43, 20.20 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.64: HA TRP 42 + QB ALA 47 OK 53 100 - 53 - 9290/2.9=14, 3.0/8314=13...(13) HA ALA 22 + QB ALA 47 OK 25 99 - 25 - 3.6/9284=7, 9225/9285=4...(8) Peak 8314 from cnoeabs.peaks (9.31, 1.43, 20.20 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.82: H PHE 41 + QB ALA 47 OK 60 100 - 60 - 9233=18, 4.7/9285=13...(8) H TRP 42 + QB ALA 47 OK 55 100 - 55 - 3.0/8313=20, 9237=9...(14) H LEU 36 - QB ALA 47 poor 9 75 - 12 - 9237=2, 4.7/8303=1 H ALA 62 - QB ALA 47 lone 5 73 - 7 - 4.6/9284=1 Peak 8316 from cnoeabs.peaks (7.27, 3.46, 57.68 ppm; 3.75 A): 6 out of 22 assignments used, quality = 0.72: HE3 TRP 48 + HA GLN 49 OK 32 100 - 32 - 9296=11, 11077/3.0=7...(6) HE22 GLN 86 + HA GLN 49 OK 26 100 - 26 - 9359/3.0=6, 9357/3.0=5...(9) H PHE 99 + HA LEU 51 OK 17 69 - 25 - 4.2/10152=7, 4.2/10154=6...(5) H PHE 99 + HA GLN 49 OK 15 99 - 15 - 4.2/10152=3, 4.7/10150=2...(6) QD PHE 99 + HA GLN 49 OK 12 70 - 18 - 9359/3.0=2, 3.8/9354=2...(6) QD PHE 99 + HA LEU 51 OK 11 43 - 25 - 10846/2.9=4, 2.2/10396=3...(10) HE3 TRP 80 - HA GLN 49 poor 9 70 - 13 - 11240/5.5=3, 11172=2...(5) HE3 TRP 48 - HA LEU 51 poor 8 71 - 11 - 9296=4, 2.5/9354=2, 6.0/10420=1 QE PHE 10 - HA GLN 49 lone 7 95 - 7 - 10929/3.0=2, 9359/3.0=1 HH2 TRP 60 - HA GLN 49 lone 7 99 - 7 - 9359/3.0=1 QE PHE 10 - HA LEU 51 lone 5 64 - 8 - HZ PHE 79 - HA GLN 49 lone 5 94 - 5 - HH2 TRP 42 - HA GLN 49 lone 4 99 - 4 - HE3 TRP 60 - HA GLN 49 lone 4 71 - 5 - 9352/3.0=2, 9296=1 HZ PHE 79 - HA LEU 51 lone 4 63 - 6 - 2.2/11099=1, 3.8/1439=1 QE PHE 79 - HA LEU 51 lone 4 36 - 10 - ~1450=2, ~1458=2...(4) QE PHE 79 - HA GLN 49 lone 3 59 - 6 - HH2 TRP 60 - HA LEU 51 lone 3 70 - 5 - HE3 TRP 80 - HA LEU 51 lone 3 43 - 8 - 4.7/2522=2, 4.2/2532=2...(4) HE22 GLN 86 - HA LEU 51 lone 3 71 - 4 - HH2 TRP 42 - HA LEU 51 lone 1 70 - 2 - HE3 TRP 60 - HA LEU 51 lone 1 44 - 3 - Peak 8317 from cnoeabs.peaks (8.38, 3.46, 57.68 ppm; 4.46 A): 10 out of 14 assignments used, quality = 0.92: H ASP 53 + HA GLN 49 OK 48 99 - 49 - 6656=10, 9363/5.5=6...(12) H ASP 53 + HA LEU 51 OK 41 69 - 60 - 6660/3.6=17, 6656=12...(11) H ALA 73 + HA LEU 51 OK 20 71 - 28 - 6653/3.6=6, 10421/3.9=5...(6) H TRP 48 + HA GLN 49 OK 18 59 - 30 - 9353/3.0=7, 6.0/9296=7...(8) H TRP 48 + HA LEU 51 OK 17 36 - 48 - ~9403=9, ~9404=7...(11) H ALA 73 + HA GLN 49 OK 17 100 - 17 - 9363/5.5=2, 9382/3.6=2...(4) H ASP 18 + HA GLN 49 OK 15 84 - 18 - 6656=3, 9363/5.5=3...(5) H ILE 77 + HA LEU 51 OK 13 51 - 26 - 3.0/2428=8, 7097/3.9=3...(11) H ASP 18 + HA LEU 51 OK 13 54 - 23 - 6660/3.6=6, 6659=4...(4) H ILE 77 + HA GLN 49 OK 10 81 - 13 - ~10817=4, 3.0/2428=3, 4.7/6692=1 H VAL 103 - HA LEU 51 poor 8 72 - 11 - 6653/3.6=2, 6632/2.9=2...(4) H GLU 110 - HA LEU 51 poor 8 62 - 13 - 6653/3.6=2, 7358/3.0=2...(4) H GLU 110 - HA GLN 49 lone 5 93 - 6 - H VAL 103 - HA GLN 49 lone 5 100 - 4 - Peak 8324 from cnoeabs.peaks (1.75, 0.48, 25.53 ppm; 3.35 A): 5 out of 7 assignments used, quality = 0.82: HB ILE 23 + QD2 LEU 51 OK 35 84 - 41 - 8139=8, 2.1/8140=6...(12) HG12 ILE 23 + QD2 LEU 51 OK 33 81 - 41 - 2.1/8144=7, 8932=5...(16) HG LEU 55 + QD2 LEU 51 OK 30 100 - 30 - 8932=3, 10289/2.1=3...(14) HB3 LEU 36 + QD2 LEU 51 OK 27 100 - 26 - 1.8/1477=4, 10289/2.1=3...(8) HB3 ARG 66 + QD2 LEU 51 OK 21 70 - 30 - 3.0/1475=5, 2044/3.9=3...(12) HB3 PRO 35 - QD2 LEU 51 lone 2 99 - 2 - HB2 GLN 96 - QD2 LEU 51 lone 2 85 - 2 - Peak 8325 from cnoeabs.peaks (7.08, 3.47, 57.31 ppm; 3.58 A): 6 out of 16 assignments used, quality = 0.88: QE PHE 40 + HA LEU 51 OK 45 96 - 47 - 2.2/10756=8, 10396=6...(16) HZ PHE 40 + HA LEU 51 OK 43 99 - 44 - 3.8/10756=6, 2.2/10396=5...(17) H LYS 98 + HA LEU 51 OK 33 84 - 40 - 10150=8, 3.8/10154=6...(13) HD21 ASN 68 + HA LEU 51 OK 19 82 - 23 - 8446/3.0=5, ~9774=5...(6) HH2 TRP 48 + HA LEU 51 OK 17 100 - 17 - 8326/3.9=2, 10416/2.9=2...(8) QE PHE 99 + HA LEU 51 OK 16 71 - 22 - 10396=3, 2.2/10732=3...(8) HZ PHE 40 - HA GLN 49 poor 9 70 - 13 - 9383/3.6=2, 3.8/10756=2...(5) HH2 TRP 48 - HA GLN 49 poor 9 71 - 13 - 4.3/9296=5, 2.4/9354=3, ~9352=1 HE22 GLN 72 - HA LEU 51 lone 8 91 - 9 - 9870/8454=1 H LYS 98 - HA GLN 49 poor 8 54 - 15 - 10150=3, 9383/3.6=3...(4) QE PHE 40 - HA GLN 49 poor 8 65 - 12 - 2.2/10756=3, 10396=2 QE PHE 99 - HA GLN 49 poor 7 44 - 15 - 10396=2, 2.2/10732=2...(6) QD PHE 10 - HA LEU 51 lone 4 59 - 7 - HE22 GLN 72 - HA GLN 49 lone 3 60 - 5 - QD PHE 10 - HA GLN 49 lone 3 36 - 7 - ~10929=1 HD21 ASN 68 - HA GLN 49 lone 2 52 - 5 - Peak 8326 from cnoeabs.peaks (7.09, 0.48, 25.53 ppm; 3.92 A): 4 out of 7 assignments used, quality = 0.94: HZ PHE 40 + QD2 LEU 51 OK 55 100 - 55 - 8157/2.1=7, 3.8/10759=7...(21) H LYS 98 + QD2 LEU 51 OK 53 98 - 54 - 10150/3.9=7, 2.9/2691=7...(20) QD PHE 40 + QD2 LEU 51 OK 47 75 - 63 - 10759=8, 2.5/10910=7...(23) QE PHE 40 + QD2 LEU 51 OK 46 79 - 58 - 2.2/10759=9, 8157/2.1=7...(20) HH2 TRP 48 - QD2 LEU 51 OK 28 94 - 30 - 10828/9410=6...(11) HE22 GLN 72 - QD2 LEU 51 lone 6 70 - 8 - 9870/2.1=1, ~9869=1 HD2 HIS 59 - QD2 LEU 51 lone 2 79 - 3 - Peak 8330 from cnoeabs.peaks (-0.14, 3.15, 60.30 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.91: QD2 LEU 70 + HA LYS 52 OK 91 100 - 91 - 8464=30, 8327/3.0=28...(26) Peak 8332 from cnoeabs.peaks (-0.14, 0.47, 31.50 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 70 + HB2 LYS 52 OK 99 100 - 99 - 8330/3.0=42, 8327/4.0=35...(50) Peak 8333 from cnoeabs.peaks (0.40, 1.16, 30.05 ppm; 3.98 A): 2 out of 2 assignments used, quality = 0.92: QD1 LEU 70 + HD3 LYS 52 OK 84 90 - 93 - 2.1/9416=22, ~9415=18...(35) QD1 LEU 55 + HD3 LYS 52 OK 51 75 - 67 - 10434/1.8=11...(28) Peak 8335 from cnoeabs.peaks (7.06, 1.96, 29.33 ppm; 3.64 A): 4 out of 48 assignments used, quality = 0.89: HE22 GLN 72 + HB2 GLN 72 OK 55 66 - 82 - 4.5=51, 7019/3.0=19...(11) QE PHE 40 + HB2 GLU 54 OK 52 99 - 52 - 8337/3.0=8, 8338/3.0=6...(16) HZ PHE 40 + HB2 GLU 54 OK 38 71 - 54 - 8337/3.0=8, 8338/3.0=7...(21) HE22 GLN 72 + HB2 GLU 54 OK 21 100 - 21 - 8337/3.0=3, 9454/3.0=3...(9) QE PHE 99 - HB2 GLN 72 OK 17 65 - 26 - 2319/3.0=3, 2310/3.0=3...(14) HE22 GLN 72 - HB3 GLU 101 OK 15 99 - 15 - 7014/4.1=4, ~10708=1...(6) QD PHE 10 - HB2 GLN 72 OK 15 61 - 25 - 2319/3.0=4, 7002/4.0=3...(12) HE22 GLN 72 - HB2 GLU 94 OK 15 83 - 18 - 9876/3.0=4, ~9874=2...(7) QE PHE 40 - HB2 GLU 94 OK 14 81 - 18 - ~10103=3, ~10766=3...(8) QE PHE 99 - HB2 GLU 54 OK 13 99 - 13 - 8337/3.0=2, 10397/3.0=2...(5) QE PHE 40 - HB2 GLN 72 OK 12 65 - 18 - 2319/3.0=2, 2310/3.0=2...(6) HE22 GLN 72 - HG13 ILE 90 OK 11 100 - 11 - 7016/3.0=1, 5.4/9673=1 QE PHE 99 - HG13 ILE 90 OK 11 99 - 11 - ~10914=3, ~10685=2, 10885/1.8=1 QE PHE 99 - HB3 GLU 101 OK 10 98 - 10 - ~10194=1, 10397/1.8=1, ~10708=1 QE PHE 40 - HB3 GLU 101 lone 10 97 - 10 - ~10764=2, 10397/1.8=1, ~10891=1 HD21 ASN 68 - HB2 GLN 72 poor 9 67 - 14 - 9784/4.5=4, 9771/3.0=3...(6) HZ PHE 40 - HB2 GLU 94 poor 9 52 - 17 - 10766/3.0=2, 10766/1.8=2...(7) QD PHE 10 - HG13 ILE 90 lone 9 96 - 9 - QE PHE 40 - HG13 ILE 90 lone 7 99 - 7 - HH2 TRP 48 - HB2 GLU 54 lone 7 92 - 7 - 8337/3.0=1, 9454/3.0=1 HZ PHE 40 - HB2 GLN 72 poor 7 40 - 17 - 2319/3.0=2, 2278/3.0=1...(9) HZ PHE 40 - HB3 GLU 101 lone 6 68 - 9 - 10764/1.8=2 HH2 TRP 48 - HG13 ILE 90 lone 6 91 - 6 - 2.5/10826=1, ~10685=1 HH2 TRP 48 - HB2 GLN 72 poor 6 56 - 10 - 5629/4.5=1, 2319/3.0=1...(4) QE PHE 99 - HB2 GLU 94 lone 5 81 - 6 - QD PHE 10 - HB2 GLU 54 lone 5 97 - 5 - HE21 GLN 81 - HB2 GLN 72 poor 5 43 - 11 - 2319/3.0=2, 2278/3.0=1...(6) HZ PHE 40 - HG13 ILE 90 lone 4 71 - 6 - HD21 ASN 68 - HG13 ILE 90 lone 4 100 - 4 - QE PHE 40 - HB3 GLU 63 lone 3 95 - 4 - HD21 ASN 68 - HB2 GLU 54 lone 3 100 - 3 - QD PHE 10 - HB3 GLU 63 lone 3 92 - 4 - HE21 GLN 81 - HB3 GLU 101 lone 3 72 - 4 - 4.6/2846=1 QE PHE 99 - HB3 GLU 63 lone 3 95 - 3 - QD PHE 10 - HB3 GLU 101 lone 3 95 - 3 - QD PHE 10 - HB2 GLU 94 lone 3 77 - 3 - HD21 ASN 68 - HB2 GLU 94 lone 3 83 - 3 - HE22 GLN 72 - HB3 GLU 63 lone 3 96 - 3 - HH2 TRP 48 - HB3 GLU 101 lone 2 89 - 2 - HD21 ASN 68 - HB3 GLU 63 lone 2 97 - 2 - HH2 TRP 48 - HB3 GLU 63 lone 2 86 - 2 - HZ PHE 40 - HB3 GLU 63 lone 2 66 - 3 - HE21 GLN 81 - HB2 GLU 54 lone 2 75 - 2 - HD21 ASN 68 - HB3 GLU 101 lone 1 99 - 2 - HH2 TRP 48 - HB2 GLU 94 lone 1 71 - 2 - HE21 GLN 81 - HB2 GLU 94 lone 1 56 - 2 - HE21 GLN 81 - HG13 ILE 90 lone 1 74 - 2 - HE21 GLN 81 - HB3 GLU 63 lone 1 69 - 1 - Peak 8336 from cnoeabs.peaks (7.09, 2.14, 29.33 ppm; 3.67 A): 8 out of 24 assignments used, quality = 0.93: HZ PHE 40 + HB3 GLU 54 OK 58 100 - 58 - 8337/3.0=10, 8338/3.0=9...(22) QE PHE 40 + HB3 GLU 54 OK 48 87 - 55 - 8337/3.0=9, 8338/3.0=8...(17) QD PHE 40 + HB3 GLU 54 OK 27 65 - 41 - 3.8/10766=6, 2.2/10885=5...(16) HZ PHE 40 + HB3 GLU 94 OK 23 96 - 24 - 10103/3.0=4, 10766/3.0=3...(7) HE22 GLN 72 + HB3 GLU 54 OK 17 79 - 21 - 8337/3.0=4, 9454/3.0=3...(9) QE PHE 40 + HB3 GLU 94 OK 16 80 - 21 - 2.2/10766=3, ~10103=3...(8) HE22 GLN 72 + HB3 GLU 94 OK 11 72 - 15 - 9876/3.0=3, ~9874=2...(4) QD PHE 40 + HB3 GLU 94 OK 10 59 - 17 - 3.8/10766=3, 2.2/10885=2...(6) HH2 TRP 48 - HB3 GLU 54 lone 8 98 - 8 - 8337/3.0=1, 9454/3.0=1 HZ PHE 40 - HG12 ILE 90 lone 7 99 - 8 - 10766=1 QE PHE 40 - HG12 ILE 90 lone 6 84 - 7 - 2.2/10766=1 HE22 GLN 72 - HG12 ILE 90 lone 6 76 - 8 - 7016/3.0=1 H LYS 98 - HB3 GLU 54 lone 5 94 - 5 - HH2 TRP 48 - HG12 ILE 90 lone 5 96 - 5 - ~10685=1 H LYS 98 - HB3 GLU 94 lone 4 88 - 4 - QD PHE 40 - HG12 ILE 90 lone 4 63 - 6 - 3.8/10766=1 H LYS 98 - HG12 ILE 90 lone 3 92 - 3 - HH2 TRP 48 - HB3 GLU 94 lone 3 92 - 3 - HD21 ASN 68 - HB3 GLU 54 lone 2 68 - 3 - HD21 ASN 68 - HG12 ILE 90 lone 2 65 - 3 - HD21 ASN 68 - HB3 GLU 94 lone 1 61 - 2 - HD2 HIS 59 - HB3 GLU 94 lone 0 63 - 1 - HD2 HIS 59 - HB3 GLU 54 lone 0 70 - 1 - HD2 HIS 59 - HG12 ILE 90 lone 0 67 - 1 - Peak 8337 from cnoeabs.peaks (7.08, 2.26, 35.99 ppm; 3.48 A): 4 out of 8 assignments used, quality = 0.82: HZ PHE 40 + HG3 GLU 54 OK 51 98 - 52 - 8338/1.8=12, ~8338=6...(17) QE PHE 40 + HG3 GLU 54 OK 50 99 - 51 - 8338/1.8=10, ~10764=7...(15) HE22 GLN 72 + HG3 GLU 54 OK 19 96 - 20 - 8338/1.8=4, 7017=3...(8) QE PHE 99 + HG3 GLU 54 OK 10 81 - 13 - 8338/1.8=2, 2.2/10729=2...(7) HH2 TRP 48 - HG3 GLU 54 lone 7 100 - 7 - 8338/1.8=1 H LYS 98 - HG3 GLU 54 lone 4 75 - 5 - HD21 ASN 68 - HG3 GLU 54 lone 3 90 - 3 - QD PHE 10 - HG3 GLU 54 lone 3 70 - 4 - Peak 8338 from cnoeabs.peaks (7.08, 2.35, 35.99 ppm; 3.31 A): 4 out of 16 assignments used, quality = 0.79: HZ PHE 40 + HG2 GLU 54 OK 50 99 - 51 - 8337/1.8=11, 10764=8...(19) QE PHE 40 + HG2 GLU 54 OK 45 96 - 47 - 8337/1.8=11, 2.2/10764=8...(14) HE22 GLN 72 + HG2 GLU 54 OK 15 92 - 17 - 8337/1.8=4, 9454/3.9=2...(6) HZ PHE 40 + HG2 GLU 75 OK 10 77 - 13 - 10764=2, ~9945=2...(5) QE PHE 99 - HG2 GLU 54 poor 9 73 - 12 - 8337/1.8=2, 10397=1, ~10729=1 HE22 GLN 72 - HG2 GLU 75 poor 8 68 - 12 - 5.4/10922=3, 7017/3.0=2...(5) QE PHE 40 - HG2 GLU 75 lone 7 73 - 9 - 2.2/10764=2, 10397=1 HH2 TRP 48 - HG2 GLU 54 lone 6 100 - 6 - 8337/1.8=2 QE PHE 99 - HG2 GLU 75 lone 5 51 - 9 - ~10781=1, ~11110=1...(6) H LYS 98 - HG2 GLU 54 lone 3 82 - 4 - QD PHE 10 - HG2 GLU 54 lone 3 61 - 5 - 4.5/8748=1 HD21 ASN 68 - HG2 GLU 54 lone 2 84 - 3 - HH2 TRP 48 - HG2 GLU 75 lone 1 79 - 1 - QD PHE 10 - HG2 GLU 75 lone 1 42 - 2 - HD21 ASN 68 - HG2 GLU 75 lone 1 60 - 1 - H LYS 98 - HG2 GLU 75 lone 1 59 - 1 - Peak 8339 from cnoeabs.peaks (0.97, 4.04, 58.78 ppm; 4.51 A): 4 out of 8 assignments used, quality = 0.74: QG2 THR 37 + HA GLU 54 OK 45 82 - 55 - 9189/3.0=16, 8264/3.9=16...(7) QG2 THR 74 + HA GLU 54 OK 26 99 - 27 - 9925=6, 4.2/7060=5...(10) QG1 VAL 25 + HA GLU 54 OK 24 100 - 24 - 8345/3.9=3, 9475/3.0=3...(6) HG13 ILE 28 + HA GLU 54 OK 15 96 - 15 - 4.8/8564=2, 9949/3.9=1 QG1 VAL 76 - HA GLU 54 poor 10 79 - 12 - 9925=2, 9948/2384=1 QG1 VAL 14 - HA GLU 54 lone 9 90 - 10 - 4.0/8564=3, 9925=1, 9988/3.6=1 HB2 LEU 15 - HA GLU 54 lone 9 98 - 9 - 9988/3.6=2 HG3 LYS 52 - HA GLU 54 poor 8 77 - 10 - ~9471=2, ~9470=1 Peak 8340 from cnoeabs.peaks (0.99, 1.96, 29.33 ppm; 4.18 A): 4 out of 36 assignments used, quality = 0.89: QG2 THR 37 + HB2 GLU 54 OK 74 100 - 74 - 8343/3.0=24, 9189/1.8=22...(8) QG1 VAL 25 + HB2 GLU 54 OK 29 92 - 32 - 8343/3.0=6, 8345/3.0=5...(11) QG2 THR 33 + HG13 ILE 90 OK 28 89 - 31 - 9104/2.1=6, ~9103=5...(11) QG2 THR 37 + HG13 ILE 90 OK 19 100 - 19 - 9189/1.8=5, 9192=4...(5) QG2 THR 37 - HB2 GLU 94 OK 16 83 - 19 - 9189/1.8=5, 9189/3.0=4...(5) QG2 THR 33 - HB2 GLU 54 OK 12 90 - 13 - 8343/3.0=4, 8345/3.0=3...(4) QG2 THR 74 - HB2 GLU 54 OK 12 71 - 17 - 8339/3.0=4, 8345/3.0=2...(6) QG1 VAL 25 - HG13 ILE 90 OK 12 91 - 13 - 8952=1, 9475/1.8=1...(4) QG1 VAL 25 - HB2 GLN 72 OK 12 56 - 21 - 8950/3.0=4, 8951/3.0=3...(7) QG2 THR 37 - HB3 GLU 63 OK 11 97 - 11 - 9192=2, 9184/3.0=2...(4) QG1 VAL 25 - HB3 GLU 101 poor 10 89 - 11 - 8975/4.0=2, ~10204=1...(5) QG2 THR 37 - HB3 GLU 101 lone 9 99 - 9 - 8264/1.8=2, 9192=2 QG1 VAL 25 - HB3 GLU 63 lone 6 86 - 7 - ~1964=1 HB2 LEU 15 - HB2 GLU 54 lone 5 61 - 8 - 9988/4.6=1, 8339/3.0=1 QG2 THR 33 - HB3 GLU 63 lone 5 83 - 6 - 4.1/9120=1 QG2 THR 37 - HB2 GLN 72 lone 4 67 - 6 - 8265/4.5=1 QG2 THR 33 - HB3 GLU 101 lone 4 86 - 4 - QG2 THR 74 - HB3 GLU 101 lone 4 68 - 5 - ~9929=1 QG2 THR 74 - HB2 GLN 72 lone 4 40 - 9 - ~9911=2, 4.2/2601=1, 4.0/1630=1 QG1 VAL 25 - HB2 GLU 94 lone 4 71 - 5 - HB3 GLN 50 - HB2 GLU 54 lone 3 68 - 4 - 8343/3.0=1 QG2 THR 74 - HG13 ILE 90 lone 3 71 - 4 - QG2 THR 74 - HB2 GLU 94 lone 3 52 - 5 - HB3 GLN 50 - HB3 GLU 63 lone 2 62 - 4 - QG2 THR 33 - HB2 GLU 94 lone 2 69 - 3 - HB2 LEU 15 - HG13 ILE 90 lone 2 60 - 3 - HB2 LEU 15 - HB3 GLU 101 lone 2 59 - 3 - QG2 THR 33 - HB2 GLN 72 lone 2 54 - 3 - HB2 LEU 15 - HB3 GLU 63 lone 2 56 - 3 - HB3 GLN 50 - HG13 ILE 90 lone 1 67 - 2 - HB3 GLN 50 - HB3 GLU 101 lone 1 65 - 2 - QG2 THR 74 - HB3 GLU 63 lone 1 66 - 2 - HB2 LEU 15 - HB2 GLN 72 lone 1 34 - 2 - HB2 LEU 15 - HB2 GLU 94 lone 1 44 - 2 - HB3 GLN 50 - HB2 GLU 94 lone 1 49 - 1 - HB3 GLN 50 - HB2 GLN 72 lone 1 38 - 2 - Peak 8343 from cnoeabs.peaks (1.01, 2.26, 35.99 ppm; 3.44 A): 2 out of 4 assignments used, quality = 0.68: QG2 THR 37 + HG3 GLU 54 OK 62 99 - 63 - 8264/1.8=21, 9188=20...(10) QG1 VAL 25 + HG3 GLU 54 OK 16 75 - 21 - 8345/1.8=5, 2.1/8344=4...(6) QG2 THR 33 - HG3 GLU 54 lone 9 99 - 9 - 8345/1.8=3, ~8217=1 HB3 GLN 50 - HG3 GLU 54 lone 4 87 - 4 - Peak 8344 from cnoeabs.peaks (0.84, 2.26, 35.99 ppm; 4.10 A): 7 out of 16 assignments used, quality = 0.85: QG2 ILE 11 + HG3 GLU 54 OK 40 98 - 41 - 11205/1.8=6, 8050=5...(15) QG2 VAL 25 + HG3 GLU 54 OK 31 99 - 32 - 2.1/8343=7, ~8345=4...(12) QD2 LEU 17 + HG3 GLU 54 OK 25 100 - 25 - 8346/1.8=3, 10215=3...(8) QD1 LEU 17 + HG3 GLU 54 OK 24 100 - 24 - 8346/1.8=4, 2.1/10215=3...(8) QD1 LEU 12 + HG3 GLU 54 OK 16 99 - 16 - 8346/1.8=2, 2.1/8076=1...(4) QD1 LEU 51 + HG3 GLU 54 OK 12 93 - 13 - 3.9/9461=3, 8346/1.8=1 QG2 VAL 102 + HG3 GLU 54 OK 11 100 - 11 - 8346/1.8=1, 10215=1...(4) QD1 LEU 109 - HG3 GLU 54 lone 9 100 - 9 - 10740/5.2=3, 8346/1.8=1 QG1 VAL 6 - HG3 GLU 54 lone 8 100 - 8 - 8346/1.8=1 QG2 VAL 6 - HG3 GLU 54 lone 8 100 - 8 - 8346/1.8=1 HB2 LYS 84 - HG3 GLU 54 lone 7 100 - 7 - 4.0/1646=2 HG LEU 15 - HG3 GLU 54 lone 7 100 - 7 - QD1 ILE 67 - HG3 GLU 54 lone 4 63 - 7 - HD2 LYS 98 - HG3 GLU 54 lone 4 79 - 5 - QG2 ILE 23 - HG3 GLU 54 lone 3 68 - 4 - QG1 VAL 103 - HG3 GLU 54 lone 2 71 - 2 - Peak 8345 from cnoeabs.peaks (0.99, 2.35, 35.99 ppm; 3.24 A): 4 out of 12 assignments used, quality = 0.76: QG2 THR 37 + HG2 GLU 54 OK 62 100 - 62 - 8264=24, 8343/1.8=21...(9) QG1 VAL 25 + HG2 GLU 54 OK 19 92 - 21 - 8343/1.8=5, ~8344=2...(6) QG2 THR 74 + HG2 GLU 75 OK 12 50 - 25 - 9925/3.8=5, 4.2/7063=4...(9) QG2 THR 33 + HG2 GLU 54 OK 12 90 - 13 - 8343/1.8=3, 8218=3...(4) QG2 THR 74 - HG2 GLU 54 poor 8 71 - 11 - 8339/3.9=2, 4.2/7063=2 QG2 THR 37 - HG2 GLU 75 lone 8 80 - 10 - 8264=3 HB3 GLN 50 - HG2 GLU 75 lone 4 47 - 8 - ~1400=2, 3.0/1393=1 QG1 VAL 25 - HG2 GLU 75 lone 3 68 - 5 - HB3 GLN 50 - HG2 GLU 54 lone 2 68 - 4 - 8343/1.8=1 HB2 LEU 15 - HG2 GLU 54 lone 2 61 - 4 - HB2 LEU 15 - HG2 GLU 75 lone 1 42 - 2 - QG2 THR 33 - HG2 GLU 75 lone 1 65 - 1 - Peak 8346 from cnoeabs.peaks (0.83, 2.35, 35.99 ppm; 4.20 A): 8 out of 34 assignments used, quality = 0.88: QG2 ILE 11 + HG2 GLU 54 OK 43 93 - 47 - 8344/1.8=7, 11205=6...(16) QG2 VAL 25 + HG2 GLU 54 OK 30 96 - 31 - 2.1/8345=6, 8344/1.8=6...(11) QD1 LEU 17 + HG2 GLU 54 OK 29 100 - 29 - 8344/1.8=4, ~8344=3...(10) QD2 LEU 17 + HG2 GLU 54 OK 28 99 - 28 - 8344/1.8=5, ~8344=3...(9) QD1 LEU 12 + HG2 GLU 54 OK 16 97 - 16 - 8344/1.8=3, 10683/3.0=1, ~8076=1 QD1 LEU 12 + HG2 GLU 75 OK 13 74 - 18 - ~8776=3, ~8476=3...(5) QG2 VAL 102 + HG2 GLU 54 OK 11 100 - 12 - 8344/1.8=2, 4.0/7272=1, ~8192=1 QD1 LEU 51 + HG2 GLU 54 OK 11 85 - 12 - 3.9/9460=3, 8344/1.8=2 QD1 LEU 109 - HG2 GLU 54 lone 9 99 - 9 - 10740/5.2=3, 8344/1.8=2 QD2 LEU 17 - HG2 GLU 75 poor 9 76 - 12 - 485=1, 10215/3.0=1, 10215/3.0=1 QD1 LEU 17 - HG2 GLU 75 poor 9 79 - 11 - 477=1 QG2 VAL 6 - HG2 GLU 54 lone 8 100 - 8 - 8344/1.8=1 QG1 VAL 6 - HG2 GLU 54 lone 8 99 - 8 - 8344/1.8=1 QG2 ILE 11 - HG2 GLU 75 poor 8 69 - 12 - 8050/3.0=1, 8050/3.0=1, 11205=1 HG LEU 15 - HG2 GLU 54 lone 7 99 - 7 - 8344/1.8=1 HB2 LYS 84 - HG2 GLU 54 lone 7 100 - 7 - 4.0/6687=2, 8344/1.8=1 QG2 VAL 25 - HG2 GLU 75 lone 6 73 - 8 - ~9948=2, 2.1/9949=1 QD1 ILE 67 - HG2 GLU 54 lone 5 75 - 7 - QG2 VAL 102 - HG2 GLU 75 lone 5 78 - 7 - 10215/3.0=1, 10215/3.0=1 HG LEU 15 - HG2 GLU 75 lone 3 77 - 4 - QG2 ILE 23 - HG2 GLU 54 lone 3 79 - 4 - HD2 LYS 98 - HG2 GLU 54 lone 3 68 - 4 - HG2 LYS 52 - HG2 GLU 54 lone 3 59 - 5 - QG2 VAL 6 - HG2 GLU 75 lone 2 79 - 3 - QG1 VAL 6 - HG2 GLU 75 lone 2 76 - 3 - HB2 LYS 84 - HG2 GLU 75 lone 2 79 - 3 - QD1 LEU 109 - HG2 GLU 75 lone 2 77 - 3 - QD1 LEU 51 - HG2 GLU 75 lone 2 62 - 3 - HG2 LYS 52 - HG2 GLU 75 lone 2 40 - 5 - ~9948=2 QG1 VAL 103 - HG2 GLU 54 lone 2 59 - 3 - HD2 LYS 98 - HG2 GLU 75 lone 1 47 - 2 - QG1 VAL 103 - HG2 GLU 75 lone 1 40 - 3 - QD1 ILE 67 - HG2 GLU 75 lone 1 53 - 2 - QG2 ILE 23 - HG2 GLU 75 lone 1 56 - 1 - Peak 8347 from cnoeabs.peaks (2.86, 2.26, 35.99 ppm; 4.25 A): 5 out of 7 assignments used, quality = 0.63: HB2 ASN 78 + HG3 GLU 54 OK 24 92 - 26 - 9465/1.8=8, 2477/3.9=7...(6) HE2 LYS 88 + HG3 GLU 54 OK 20 96 - 21 - 9465/1.8=5, ~9465=4...(9) HE3 LYS 88 + HG3 GLU 54 OK 19 92 - 21 - 9465/1.8=5, ~9465=4...(8) HE2 LYS 58 + HG3 GLU 54 OK 14 100 - 14 - 9187/8343=5, 9465/1.8=4 HB3 ASN 78 + HG3 GLU 54 OK 11 59 - 18 - ~9465=6, 4.1/1652=5, 2485/3.9=3 HB3 ASN 108 - HG3 GLU 54 lone 5 65 - 7 - 9465/1.8=2, 3.5/1646=1 HB2 ASN 85 - HG3 GLU 54 lone 2 65 - 3 - Peak 8348 from cnoeabs.peaks (0.88, 0.43, 25.67 ppm; 3.00 A): 5 out of 28 assignments used, quality = 0.96: QG1 VAL 69 + QD1 LEU 70 OK 61 79 - 77 - 8451=29, ~8577=13...(21) QG2 ILE 67 + QD1 LEU 70 OK 46 70 - 65 - 3.1/8429=9, 3.2/8426=9...(25) QD1 LEU 51 + QD1 LEU 70 OK 44 72 - 61 - ~9410=15, 10428/2.1=13...(15) QG1 VAL 69 + QD1 LEU 55 OK 40 97 - 42 - 8451=14, 2.1/8450=6...(10) QG2 ILE 67 + QD1 LEU 55 OK 40 90 - 44 - 3.2/8426=7, 3.1/8429=7...(10) QD1 LEU 51 - QD1 LEU 55 OK 25 91 - 28 - 2.1/10429=4, 8071/2.1=3...(9) QG2 ILE 11 - QD1 LEU 70 OK 22 64 - 35 - ~8935=5, 166/2.1=4...(18) HG LEU 15 - QD1 LEU 55 OK 20 63 - 31 - 2.1/402=5, ~8351=4...(13) QG2 VAL 25 - QD1 LEU 55 OK 19 75 - 25 - 8071/2.1=4, ~8947=4...(9) QG2 VAL 103 - QD1 LEU 70 OK 14 76 - 18 - 10720/2.1=4, 11287/2.1=2...(7) QG2 ILE 11 - QD1 LEU 55 OK 14 82 - 16 - 3.2/8350=1 QG1 VAL 103 - QD1 LEU 70 OK 13 84 - 15 - ~10720=3, 10720/2.1=2...(5) HD2 LYS 98 - QD1 LEU 55 OK 11 99 - 11 - 1.8/9712=1 QD1 LEU 12 - QD1 LEU 55 poor 9 73 - 13 - ~8072=2, 8071/2.1=2...(5) HD2 LYS 98 - QD1 LEU 70 poor 8 81 - 10 - 11287/2.1=1, 1.8/9712=1 HG LEU 15 - QD1 LEU 70 poor 7 47 - 15 - 2.1/402=2, ~2236=2...(8) QG2 VAL 103 - QD1 LEU 55 lone 7 95 - 7 - QG2 VAL 25 - QD1 LEU 70 poor 6 57 - 11 - 10428/2.1=3, ~8945=1, ~10485=1 QG1 VAL 103 - QD1 LEU 55 lone 6 100 - 6 - QD1 LEU 12 - QD1 LEU 70 lone 5 56 - 10 - 10428/2.1=3, ~10484=1 QD2 LEU 17 - QD1 LEU 55 lone 4 68 - 6 - QD1 LEU 109 - QD1 LEU 55 lone 2 63 - 4 - QG2 VAL 102 - QD1 LEU 55 lone 2 59 - 4 - QD2 LEU 17 - QD1 LEU 70 lone 2 51 - 4 - QD1 LEU 109 - QD1 LEU 70 lone 2 47 - 3 - QG1 VAL 6 - QD1 LEU 55 lone 1 68 - 2 - QG1 VAL 6 - QD1 LEU 70 lone 1 51 - 2 - QG2 VAL 102 - QD1 LEU 70 lone 1 44 - 2 - Peak 8349 from cnoeabs.peaks (1.12, 0.43, 25.67 ppm; 3.17 A): 4 out of 22 assignments used, quality = 0.97: HG3 ARG 66 + QD1 LEU 55 OK 76 96 - 79 - 9712=17, 1.8/9710=14...(39) HG LEU 51 + QD1 LEU 70 OK 58 84 - 69 - 9409/2.1=21, ~9410=17...(15) HB2 LEU 51 + QD1 LEU 70 OK 53 80 - 66 - 9407/2.1=16, ~9408=12...(18) HG3 ARG 66 + QD1 LEU 70 OK 43 78 - 55 - 9712=12, 1.8/9710=10...(13) QD1 LEU 36 - QD1 LEU 55 OK 36 71 - 50 - 8250/2.1=7, ~8248=6...(21) HG LEU 51 - QD1 LEU 55 OK 34 100 - 35 - 10429=6, 9409/8566=4...(14) HB2 LEU 51 - QD1 LEU 55 OK 31 98 - 32 - 3.0/10429=3, 9407/8566=3...(13) HD3 LYS 98 - QD1 LEU 55 OK 14 100 - 14 - 9712=2 QD1 LEU 36 - QD1 LEU 70 OK 12 54 - 22 - 8469/2.1=1, 8253/3.1=1 HB VAL 14 - QD1 LEU 55 OK 11 100 - 11 - ~10852=2 HD3 LYS 98 - QD1 LEU 70 OK 10 85 - 12 - 8469/2.1=2, 9712=1 HB2 LYS 98 - QD1 LEU 55 poor 10 77 - 12 - HG3 LYS 13 - QD1 LEU 55 poor 9 73 - 12 - HG2 LYS 13 - QD1 LEU 55 poor 9 73 - 12 - HB2 LYS 98 - QD1 LEU 70 lone 6 59 - 9 - QG2 THR 8 - QD1 LEU 70 lone 4 54 - 8 - 8469/2.1=1, 8691/3.1=1 HB VAL 14 - QD1 LEU 70 lone 4 84 - 5 - HG3 LYS 13 - QD1 LEU 70 lone 4 56 - 7 - HG2 LYS 13 - QD1 LEU 70 lone 4 56 - 7 - QG2 THR 8 - QD1 LEU 55 lone 3 71 - 5 - QG2 THR 5 - QD1 LEU 55 lone 1 95 - 1 - QG2 THR 5 - QD1 LEU 70 lone 1 76 - 1 - Peak 8350 from cnoeabs.peaks (1.44, 0.43, 25.67 ppm; 3.07 A): 3 out of 18 assignments used, quality = 0.96: HG LEU 70 + QD1 LEU 70 OK 83 83 - 100 - 2.1=100 HG LEU 70 + QD1 LEU 55 OK 63 99 - 63 - 2.1/8566=15, 2228=12...(21) HB2 LEU 36 + QD1 LEU 55 OK 39 88 - 44 - 1028/2.1=4, 1.8/1691=3...(21) HG13 ILE 11 - QD1 LEU 70 OK 32 80 - 40 - ~8935=7, 2234/2.1=5...(17) HG3 LYS 58 - QD1 LEU 55 OK 27 75 - 36 - ~1784=4, 1795/2.1=3...(20) QB ALA 57 - QD1 LEU 55 OK 27 100 - 27 - 9534/4.7=7, 9533/4.5=6...(6) HG2 LYS 31 - QD1 LEU 70 OK 24 81 - 30 - 2234/2.1=3, 858/3.1=2...(12) HG13 ILE 11 - QD1 LEU 55 OK 19 98 - 19 - 183/3.1=1 HB ILE 77 - QD1 LEU 55 OK 19 84 - 22 - ~9972=2, ~9976=2...(11) QB ALA 47 - QD1 LEU 55 OK 17 99 - 17 - 9293/2.1=5, 8303/3.1=2...(4) QB ALA 47 - QD1 LEU 70 OK 16 83 - 19 - 2234/2.1=3, 9282/4.4=3...(6) HB2 LEU 36 - QD1 LEU 70 OK 13 69 - 18 - 2234/2.1=1, 1.8/1691=1, ~10485=1 QB ALA 57 - QD1 LEU 70 poor 9 84 - 10 - 9534/6720=1 HG2 LYS 31 - QD1 LEU 55 lone 7 98 - 7 - HB ILE 77 - QD1 LEU 70 lone 6 65 - 8 - HG3 LYS 58 - QD1 LEU 70 lone 5 57 - 9 - QB ALA 45 - QD1 LEU 55 lone 2 71 - 3 - QB ALA 45 - QD1 LEU 70 lone 1 54 - 3 - Peak 8351 from cnoeabs.peaks (0.08, 0.33, 21.38 ppm; 3.28 A): 2 out of 4 assignments used, quality = 0.70: QD1 ILE 61 + QD2 LEU 55 OK 58 94 - 62 - 1942=12, 8380/3.9=7...(26) QD1 LEU 15 + QD2 LEU 55 OK 27 68 - 40 - 2.1/1700=7, 402/2.1=4...(15) QD1 LEU 15 - QG2 VAL 76 poor 4 35 - 12 - 398/2.1=1, 2.1/1700=1 QD1 ILE 61 - QG2 VAL 76 lone 2 54 - 5 - Peak 8353 from cnoeabs.peaks (7.03, 0.33, 21.38 ppm; 4.35 A): 6 out of 14 assignments used, quality = 0.91: H LYS 58 + QD2 LEU 55 OK 61 91 - 68 - 9561/3.9=12, 9577/4.7=11...(22) QD PHE 10 + QD2 LEU 55 OK 38 99 - 38 - 11042=7, 2.2/10793=5...(12) QE PHE 99 + QG2 VAL 76 OK 35 55 - 63 - 9922/3.2=12...(18) QE PHE 40 + QD2 LEU 55 OK 17 70 - 24 - ~8902=4, 4.4/8284=3...(9) QE PHE 99 + QD2 LEU 55 OK 16 95 - 16 - 2.2/10168=3, ~10915=2...(4) QD PHE 10 + QG2 VAL 76 OK 14 60 - 24 - 10792=5, 9922/3.2=4...(6) HD21 ASN 68 - QD2 LEU 55 lone 8 88 - 9 - 3.5/9498=2, 3.5/9498=2 HE22 GLN 72 - QG2 VAL 76 poor 8 43 - 19 - 5.4/9883=4, 4.5/9882=3...(6) H LYS 58 - QG2 VAL 76 lone 5 52 - 10 - 3.7/9544=2, 9922/3.2=2 HE21 GLN 81 - QD2 LEU 55 lone 4 100 - 4 - HE22 GLN 72 - QD2 LEU 55 lone 4 79 - 5 - HE21 GLN 81 - QG2 VAL 76 lone 3 62 - 5 - HD21 ASN 68 - QG2 VAL 76 lone 3 49 - 6 - QE PHE 40 - QG2 VAL 76 lone 2 37 - 6 - Peak 8356 from cnoeabs.peaks (-0.09, 4.17, 52.42 ppm; 6.00 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8357 from cnoeabs.peaks (1.93, 1.44, 18.21 ppm; 3.91 A): 6 out of 13 assignments used, quality = 0.92: HB2 GLU 56 + QB ALA 57 OK 56 94 - 59 - 4.3/6740=16, 4.0/9534=14...(12) HB2 GLU 54 + QB ALA 57 OK 53 85 - 62 - 3.0/1744=30, 4.0/9532=11...(12) HG3 GLU 56 + QB ALA 57 OK 37 71 - 52 - 5.2/9534=10, 6735/2.9=8...(13) HB3 GLU 63 + QB ALA 57 OK 21 99 - 22 - 3.0/9537=4, ~9672=4...(9) HB3 LEU 70 + QB ALA 57 OK 12 95 - 13 - 2218=1, 1.8/2209=1, 6735/2.9=1 HG3 PRO 43 + QB ALA 57 OK 11 100 - 11 - 6735/2.9=2, ~6734=1 HB2 GLU 110 - QB ALA 57 poor 8 61 - 13 - 6735/2.9=3, ~6736=3...(6) HG13 ILE 90 - QB ALA 57 lone 8 90 - 8 - 1625/1744=1 HG3 PRO 35 - QB ALA 57 lone 6 81 - 8 - 2.3/9537=2, ~6732=2, 6735/2.9=1 HB3 GLU 101 - QB ALA 57 lone 4 96 - 4 - HB3 GLN 89 - QB ALA 57 lone 2 90 - 2 - HG2 PRO 100 - QB ALA 57 lone 2 77 - 2 - HG3 PRO 100 - QB ALA 57 lone 2 77 - 2 - Peak 8368 from cnoeabs.peaks (1.57, 3.90, 61.22 ppm; 3.52 A): 3 out of 14 assignments used, quality = 0.96: QB ALA 62 + HA ILE 61 OK 83 100 - 83 - 8389=38, 2.9/1906=30...(16) HB3 LYS 58 + HA ILE 61 OK 60 95 - 63 - 1.8/1902=12, 9548/4.2=7...(25) HB2 ARG 66 + HA ILE 61 OK 47 93 - 51 - ~9624=6, ~8370=5...(24) HG LEU 36 - HA ILE 61 OK 28 100 - 28 - ~8248=4, ~8250=4...(10) HB2 LEU 55 - HA ILE 61 OK 26 70 - 37 - 3.1/1902=6, 1668/3.2=4...(17) HG13 ILE 67 - HA ILE 61 OK 11 81 - 14 - 1.8/1901=2, ~9616=1...(5) HB3 LEU 83 - HA ILE 61 lone 7 98 - 7 - HG13 ILE 77 - HA ILE 61 lone 6 100 - 6 - HB3 LYS 13 - HA ILE 61 lone 6 77 - 7 - HG3 ARG 44 - HA ILE 61 lone 5 100 - 5 - HG2 ARG 44 - HA ILE 61 lone 5 100 - 5 - HB3 LEU 109 - HA ILE 61 lone 4 96 - 4 - HB2 LEU 70 - HA ILE 61 lone 2 65 - 3 - HG LEU 109 - HA ILE 61 lone 2 68 - 3 - Peak 8369 from cnoeabs.peaks (1.13, 0.34, 15.66 ppm; 3.77 A): 3 out of 11 assignments used, quality = 0.93: HG3 ARG 66 + QG2 ILE 61 OK 76 100 - 76 - 3.8/9624=14, 9713=13...(27) QD1 LEU 36 + QG2 ILE 61 OK 64 92 - 70 - 8251/3.3=21, 8250=13...(21) HD3 LYS 52 + QG2 ILE 61 OK 22 81 - 27 - 2.9/9616=3, 8376/3.3=3...(8) HB2 LYS 98 - QG2 ILE 61 OK 22 95 - 23 - 5.2/8372=2, 5.2/8372=2...(9) HD3 LYS 98 - QG2 ILE 61 OK 21 96 - 22 - 3.0/8372=4, 3.0/8372=4...(4) HG2 LYS 13 - QG2 ILE 61 OK 20 93 - 21 - 8376/3.3=2, 3.9/8372=2...(6) HG3 LYS 13 - QG2 ILE 61 OK 20 93 - 21 - 8376/3.3=2, 3.9/8372=2...(6) HG LEU 51 - QG2 ILE 61 OK 10 93 - 11 - 4.3/9624=2, 2.1/8071=1 HB2 LEU 51 - QG2 ILE 61 poor 9 84 - 10 - 3.0/9624=3, 1451/9624=1 HB VAL 14 - QG2 ILE 61 lone 6 100 - 6 - QG2 THR 5 - QG2 ILE 61 lone 2 100 - 2 - Peak 8370 from cnoeabs.peaks (1.71, 0.34, 15.66 ppm; 4.11 A): 3 out of 8 assignments used, quality = 0.94: HB3 ARG 66 + QG2 ILE 61 OK 81 100 - 81 - 3.0/9624=20, 3.9/8384=17...(28) HG LEU 55 + QG2 ILE 61 OK 49 70 - 71 - ~8351=12, 3.0/1677=9...(25) HB3 LEU 36 + QG2 ILE 61 OK 36 63 - 57 - 3.1/8248=11, 3.1/8250=11...(16) HB VAL 25 - QG2 ILE 61 OK 27 100 - 28 - 8150=7, 2.1/8947=6...(6) HG12 ILE 23 - QG2 ILE 61 OK 12 99 - 12 - 3.2/9616=1 HB3 LYS 88 - QG2 ILE 61 OK 11 92 - 12 - 8150=3, 8970/8384=1 HB2 GLN 96 - QG2 ILE 61 OK 10 97 - 11 - 3.0/9625=2, ~9506=1, ~8380=1 HB3 LYS 31 - QG2 ILE 61 lone 2 63 - 4 - ~8375=1 Peak 8371 from cnoeabs.peaks (1.57, 0.34, 15.66 ppm; 3.20 A): 4 out of 14 assignments used, quality = 0.99: QB ALA 62 + QG2 ILE 61 OK 76 100 - 76 - 2.9/1922=20, 8393=19...(21) HB3 LYS 58 + QG2 ILE 61 OK 70 91 - 77 - 3.0/1784=7, 1773=7...(34) HB2 ARG 66 + QG2 ILE 61 OK 60 96 - 62 - 3.0/9624=12, 3.9/8384=10...(24) HG LEU 36 + QG2 ILE 61 OK 50 99 - 50 - 2.1/8248=10, 2.1/8250=9...(12) HB2 LEU 55 - QG2 ILE 61 OK 42 77 - 54 - 1.8/1677=7, 1668=6...(22) HG13 ILE 67 - QG2 ILE 61 OK 18 87 - 20 - 2.1/9616=3, 1.8/1917=2...(4) HB3 LYS 13 - QG2 ILE 61 OK 13 84 - 15 - 3.0/8369=2, 3.0/8369=2...(5) HB3 LEU 83 - QG2 ILE 61 OK 10 95 - 11 - 3.0/9625=1 HG13 ILE 77 - QG2 ILE 61 lone 9 100 - 9 - HG3 ARG 44 - QG2 ILE 61 lone 6 100 - 6 - HG2 ARG 44 - QG2 ILE 61 lone 6 100 - 6 - HB2 LEU 70 - QG2 ILE 61 lone 5 73 - 7 - 3.1/1693=1 HB3 LEU 109 - QG2 ILE 61 lone 5 93 - 5 - HG LEU 109 - QG2 ILE 61 lone 2 59 - 4 - Peak 8372 from cnoeabs.peaks (2.46, 0.34, 15.66 ppm; 3.61 A): 5 out of 9 assignments used, quality = 0.74: HB2 ASP 65 + QG2 ILE 61 OK 52 100 - 52 - 1.8/8373=15, 8416=12...(8) HE3 LYS 98 + QG2 ILE 61 OK 16 98 - 16 - 8416=3, 1.8/8416=3...(5) HE2 LYS 98 + QG2 ILE 61 OK 15 96 - 16 - 8416=3, 1.8/8416=3...(5) HG3 GLN 49 + QG2 ILE 61 OK 15 100 - 15 - 3.5/8384=4, 4.0/9624=2...(5) HE3 LYS 13 + QG2 ILE 61 OK 11 84 - 13 - 8416=3, 3.9/8369=2...(4) HG3 GLN 81 - QG2 ILE 61 poor 7 59 - 11 - 3.0/8373=3, 1.8/9623=2...(4) HB3 ASN 20 - QG2 ILE 61 lone 4 99 - 4 - HB2 ASP 53 - QG2 ILE 61 lone 3 90 - 3 - HG2 GLN 19 - QG2 ILE 61 lone 2 73 - 2 - Peak 8373 from cnoeabs.peaks (2.65, 0.34, 15.66 ppm; 3.54 A): 5 out of 6 assignments used, quality = 0.73: HB3 ASP 65 + QG2 ILE 61 OK 46 100 - 46 - 1.8/8372=15, 4.6/8384=10...(7) HB3 PHE 10 + QG2 ILE 61 OK 28 99 - 28 - 4.4/8383=5, 2.5/11042=5...(6) HB2 PHE 40 + QG2 ILE 61 OK 13 97 - 14 - 8284=3, 4.5/1922=2...(4) HB3 GLN 81 + QG2 ILE 61 OK 11 93 - 12 - 3.0/1916=1, 3.0/8372=1...(4) HG3 GLN 72 + QG2 ILE 61 OK 10 96 - 10 - 9653/4.3=2, 2318/4.0=1...(4) HB2 ASP 82 - QG2 ILE 61 lone 3 77 - 3 - Peak 8374 from cnoeabs.peaks (0.79, 0.10, 14.62 ppm; 3.14 A): 6 out of 12 assignments used, quality = 0.92: QD2 LEU 36 + QD1 ILE 61 OK 70 100 - 70 - 8249=35, 2.1/8251=23...(19) HB3 LEU 55 + QD1 ILE 61 OK 50 96 - 52 - 3.1/8351=13, 3.0/8380=8...(22) QD1 ILE 67 + QD1 ILE 61 OK 20 96 - 21 - 2.1/9396=2, 9616/3.3=2...(4) HG2 LYS 52 + QD1 ILE 61 OK 18 99 - 18 - 2.9/8376=2, 2.9/8375=2...(5) QG2 VAL 69 + QD1 ILE 61 OK 11 100 - 11 - 9616/3.3=1 QG2 ILE 28 + QD1 ILE 61 OK 10 100 - 10 - 3.2/9621=1, 9616/3.3=1 QG2 ILE 23 - QD1 ILE 61 lone 8 94 - 8 - QD1 ILE 23 - QD1 ILE 61 lone 5 75 - 7 - QD1 ILE 11 - QD1 ILE 61 lone 5 93 - 5 - QG2 ILE 90 - QD1 ILE 61 lone 4 100 - 4 - QD2 LEU 109 - QD1 ILE 61 lone 3 75 - 4 - QG1 VAL 29 - QD1 ILE 61 lone 1 71 - 2 - Peak 8375 from cnoeabs.peaks (1.37, 0.10, 14.62 ppm; 3.92 A): 1 out of 10 assignments used, quality = 0.92: HD3 LYS 58 + QD1 ILE 61 OK 92 98 - 94 - 9551=32, 3.0/9549=18...(37) HB3 LYS 52 - QD1 ILE 61 OK 19 90 - 21 - 2.9/8374=3, 3.4/8376=3...(4) QB ALA 64 - QD1 ILE 61 OK 17 100 - 17 - 3.6/10455=5, 8392/8377=2...(5) HG3 LYS 31 - QD1 ILE 61 OK 15 100 - 15 - 3.0/9396=2, 3.0/9396=2...(6) HG LEU 83 - QD1 ILE 61 OK 13 90 - 14 - 3.7/8380=3, 3.0/8377=1 HG LEU 17 - QD1 ILE 61 OK 11 99 - 11 - 2.1/10210=2, 11250=1 HB2 LYS 88 - QD1 ILE 61 lone 8 94 - 8 - HG3 LYS 84 - QD1 ILE 61 lone 5 100 - 5 - HD3 LYS 84 - QD1 ILE 61 lone 5 100 - 5 - QB ALA 3 - QD1 ILE 61 lone 1 98 - 1 - Peak 8376 from cnoeabs.peaks (1.14, 0.10, 14.62 ppm; 3.40 A): 6 out of 12 assignments used, quality = 0.95: QD1 LEU 36 + QD1 ILE 61 OK 75 100 - 75 - 8251=35, 2.1/8249=27...(20) HG3 ARG 66 + QD1 ILE 61 OK 51 99 - 51 - 1.8/10768=8, 9713/3.3=6...(24) HD3 LYS 52 + QD1 ILE 61 OK 22 96 - 23 - 2.9/8374=3, 3.4/8375=2...(5) HG3 LYS 13 + QD1 ILE 61 OK 19 100 - 19 - 3.0/10768=3, 3.0/9622=2...(7) HG2 LYS 13 + QD1 ILE 61 OK 19 100 - 19 - 3.0/10768=3, 3.0/9622=2...(7) HB2 LYS 98 + QD1 ILE 61 OK 15 100 - 14 - 1.8/10768=3, 8369/3.3=2 HD3 LYS 98 - QD1 ILE 61 poor 9 79 - 11 - 3.5/10768=2, 8369/3.3=2, ~8372=1 HB VAL 14 - QD1 ILE 61 lone 5 92 - 6 - HG LEU 51 - QD1 ILE 61 lone 4 73 - 5 - HB2 LEU 51 - QD1 ILE 61 lone 3 59 - 5 - HB2 LEU 12 - QD1 ILE 61 lone 2 61 - 3 - QG2 THR 5 - QD1 ILE 61 lone 1 99 - 1 - Peak 8377 from cnoeabs.peaks (1.57, 0.10, 14.62 ppm; 3.39 A): 4 out of 14 assignments used, quality = 0.99: HB3 LYS 58 + QD1 ILE 61 OK 77 93 - 83 - 1.8/9547=16, 3.7/9545=13...(33) HG LEU 36 + QD1 ILE 61 OK 64 100 - 65 - 2.1/8249=27, 2.1/8251=26...(14) QB ALA 62 + QD1 ILE 61 OK 64 100 - 64 - 2.9/6813=15, 8389/4.2=14...(16) HB2 ARG 66 + QD1 ILE 61 OK 54 95 - 57 - 2.9/10768=6, 2.9/8376=6...(31) HB2 LEU 55 - QD1 ILE 61 OK 44 73 - 60 - 3.1/8351=15, 3.0/8380=10...(21) HG13 ILE 67 - QD1 ILE 61 OK 17 84 - 21 - 2.1/8374=3, 1.8/1941=2...(6) HB3 LYS 13 - QD1 ILE 61 OK 15 81 - 19 - 1.8/10768=4, 3.0/8376=2...(5) HB3 LEU 83 - QD1 ILE 61 OK 13 96 - 13 - 3.0/8380=2, 3.0/10768=2 HG13 ILE 77 - QD1 ILE 61 OK 10 100 - 10 - HG3 ARG 44 - QD1 ILE 61 lone 7 100 - 7 - HB3 LEU 109 - QD1 ILE 61 lone 7 95 - 7 - HG2 ARG 44 - QD1 ILE 61 lone 7 100 - 7 - HB2 LEU 70 - QD1 ILE 61 lone 5 70 - 7 - 3.1/9511=1 HG LEU 109 - QD1 ILE 61 lone 3 63 - 5 - Peak 8380 from cnoeabs.peaks (3.70, 0.10, 14.62 ppm; 3.97 A): 6 out of 10 assignments used, quality = 0.81: HA LEU 55 + QD1 ILE 61 OK 63 100 - 63 - 3.9/8351=17, 3.0/8374=9...(23) HA LEU 83 + QD1 ILE 61 OK 15 96 - 15 - 3.7/10768=2, 9625/3.3=2...(4) HA GLN 96 + QD1 ILE 61 OK 14 100 - 14 - 9506=2, 9625/3.3=1, 1696/8351=1 HA GLN 50 + QD1 ILE 61 OK 12 100 - 12 - 3.0/9396=1, 9565/9551=1...(4) HA GLU 63 + QD1 ILE 61 OK 12 81 - 15 - 9625/3.3=3, 5.0/8375=2...(4) HD2 PRO 35 + QD1 ILE 61 OK 11 100 - 11 - 9162/8249=2, 9163/8251=2 HB3 SER 38 - QD1 ILE 61 lone 5 100 - 5 - HB3 PHE 79 - QD1 ILE 61 lone 4 68 - 6 - 4.4/9639=1, 9625/3.3=1 HA2 GLY 97 - QD1 ILE 61 lone 1 65 - 2 - HB2 SER 34 - QD1 ILE 61 lone 1 61 - 2 - Peak 8381 from cnoeabs.peaks (7.23, 0.10, 14.62 ppm; 3.60 A): 6 out of 8 assignments used, quality = 0.94: HZ3 TRP 60 + QD1 ILE 61 OK 55 99 - 56 - 4.3/9640=10, 2.5/9639=10...(19) QE PHE 10 + QD1 ILE 61 OK 49 93 - 52 - 2.2/9639=9, 11040=6...(17) HH2 TRP 60 + QD1 ILE 61 OK 43 82 - 52 - 2.5/9640=14...(14) HD1 TRP 60 + QD1 ILE 61 OK 37 65 - 56 - 2.6/9601=20, 9603=8...(14) HZ3 TRP 80 + QD1 ILE 61 OK 14 96 - 14 - 2.4/11092=2, 9635/4.2=2...(5) H PHE 99 + QD1 ILE 61 OK 11 84 - 13 - 4.2/10768=2, 4.2/8376=1...(4) HZ PHE 79 - QD1 ILE 61 lone 7 94 - 7 - 2.2/9639=2 HD21 ASN 85 - QD1 ILE 61 lone 1 91 - 2 - Peak 8382 from cnoeabs.peaks (6.89, 0.34, 15.66 ppm; 4.01 A): 4 out of 6 assignments used, quality = 0.92: H ASP 65 + QG2 ILE 61 OK 64 99 - 64 - 8413=15, 4.6/8384=14...(9) H TRP 60 + QG2 ILE 61 OK 53 99 - 54 - 4.6/6801=12...(13) QD PHE 41 + QG2 ILE 61 OK 38 99 - 39 - 2.2/1915=5, 5571/4.0=4...(16) HH2 TRP 80 + QG2 ILE 61 OK 23 97 - 23 - 6790/4.0=5, 10515/3.2=2...(7) HZ PHE 104 - QG2 ILE 61 lone 7 73 - 10 - 6790/4.0=2, 2.2/11038=2, ~9634=1 H LEU 17 - QG2 ILE 61 lone 2 73 - 2 - Peak 8383 from cnoeabs.peaks (7.26, 0.34, 15.66 ppm; 3.59 A): 5 out of 8 assignments used, quality = 0.88: QE PHE 10 + QG2 ILE 61 OK 54 99 - 55 - 2.2/11038=10...(18) HH2 TRP 60 + QG2 ILE 61 OK 50 100 - 50 - 9610/3.3=9, ~9640=7...(18) HZ3 TRP 60 + QG2 ILE 61 OK 31 61 - 51 - 2.5/11038=7, ~9610=6...(21) HE3 TRP 48 + QG2 ILE 61 OK 14 97 - 14 - 9297/3.2=2, 2.5/1915=1...(5) H PHE 99 + QG2 ILE 61 OK 12 100 - 12 - 4.2/8369=2, 7884/2.1=1 HZ PHE 79 - QG2 ILE 61 lone 8 99 - 8 - 2.2/11038=2 HH2 TRP 42 - QG2 ILE 61 lone 3 94 - 4 - HE22 GLN 86 - QG2 ILE 61 lone 3 97 - 3 - Peak 8384 from cnoeabs.peaks (7.82, 0.34, 15.66 ppm; 3.65 A): 3 out of 5 assignments used, quality = 0.79: H ARG 66 + QG2 ILE 61 OK 70 99 - 70 - 8418=18, 3.0/9624=16...(17) H THR 37 + QG2 ILE 61 OK 18 100 - 18 - 4.1/8258=4, 4.6/8370=2...(4) HE22 GLN 49 + QG2 ILE 61 OK 18 99 - 18 - 3.5/8372=3, 8319/2.1=3...(6) H ALA 47 - QG2 ILE 61 lone 4 70 - 6 - HD22 ASN 71 - QG2 ILE 61 lone 1 70 - 2 - Peak 8386 from cnoeabs.peaks (6.88, 1.58, 18.56 ppm; 3.06 A): 3 out of 5 assignments used, quality = 0.77: H ASP 65 + QB ALA 62 OK 61 100 - 61 - 8412=15, 3.6/8392=11...(12) H TRP 60 + QB ALA 62 OK 31 100 - 31 - 8412=6, 9699/2.9=5...(11) QD PHE 41 + QB ALA 62 OK 13 90 - 14 - 9642/2.9=2, ~10405=2...(5) HH2 TRP 80 - QB ALA 62 lone 8 100 - 8 - 9642/2.9=1 HZ PHE 104 - QB ALA 62 lone 2 91 - 2 - Peak 8388 from cnoeabs.peaks (3.87, 4.19, 51.92 ppm; 4.61 A): 3 out of 18 assignments used, quality = 0.77: HA ILE 61 + HA ALA 62 OK 70 79 - 89 - 1906/3.0=33, 8389/2.1=29...(14) HA ILE 61 + HA ALA 57 OK 16 32 - 49 - ~9543=8, 9633=7, ~9544=6...(14) HA GLN 81 + HA ALA 62 OK 10 99 - 10 - 8389/2.1=2, ~8390=2...(4) HD3 PRO 43 - HA ALA 62 lone 9 99 - 9 - 8389/2.1=2, 2.3/8572=1...(4) HA VAL 69 - HA ALA 62 lone 9 100 - 9 - 8389/2.1=1 HD3 PRO 43 - HA ALA 57 poor 7 47 - 15 - ~6734=2, ~6735=2...(7) HA GLU 94 - HA ALA 62 lone 6 100 - 6 - 8389/2.1=1, 6808/3.0=1 HA VAL 69 - HA ALA 57 poor 5 47 - 11 - 8462/3.0=2, ~8460=1...(4) HA GLU 94 - HA ALA 57 lone 4 48 - 8 - ~9532=2, ~9535=1 HB2 SER 107 - HA ALA 62 lone 3 91 - 4 - 8389/2.1=1, 6808/3.0=1 HB3 SER 107 - HA ALA 62 lone 3 91 - 3 - HB3 SER 4 - HA ALA 62 lone 2 100 - 2 - HA GLN 81 - HA ALA 57 lone 2 47 - 4 - HA3 GLY 32 - HA ALA 62 lone 1 68 - 1 - HB3 SER 4 - HA ALA 57 lone 1 48 - 1 - HB3 SER 107 - HA ALA 57 lone 1 39 - 2 - HB2 SER 107 - HA ALA 57 lone 1 39 - 2 - HA3 GLY 32 - HA ALA 57 lone 0 26 - 1 - Peak 8389 from cnoeabs.peaks (3.89, 1.58, 18.56 ppm; 3.38 A): 1 out of 8 assignments used, quality = 0.73: HA ILE 61 + QB ALA 62 OK 73 99 - 73 - 1906/2.9=28, 3.2/8393=13...(16) HA GLN 81 - QB ALA 62 lone 6 79 - 7 - 3.0/8390=2, 6808/2.9=1...(4) HD3 PRO 43 - QB ALA 62 lone 5 79 - 6 - HA VAL 69 - QB ALA 62 lone 4 81 - 4 - HA GLU 94 - QB ALA 62 lone 3 95 - 4 - HB2 SER 107 - QB ALA 62 lone 3 100 - 3 - HA3 GLY 30 - QB ALA 62 lone 1 82 - 1 - HB3 SER 4 - QB ALA 62 lone 1 85 - 1 - Peak 8390 from cnoeabs.peaks (2.65, 1.58, 18.56 ppm; 3.71 A): 4 out of 7 assignments used, quality = 0.75: HB3 ASP 65 + QB ALA 62 OK 59 100 - 60 - 1.8/9652=17, 4.0/8386=13...(11) HB2 PHE 40 + QB ALA 62 OK 17 99 - 18 - 9653/2.9=3, 9217=2...(8) HG3 GLN 72 + QB ALA 62 OK 16 93 - 17 - 2313/2.1=4, 9653/2.9=2...(4) HB3 PHE 10 + QB ALA 62 OK 13 100 - 13 - 9653/2.9=3, 4.4/9647=3 HB3 GLN 81 - QB ALA 62 poor 9 88 - 10 - 3.0/8389=2, 9653/2.9=2 HB2 ASP 82 - QB ALA 62 lone 4 84 - 5 - HB2 ASN 87 - QB ALA 62 lone 1 59 - 1 - Peak 8392 from cnoeabs.peaks (1.37, 1.58, 18.56 ppm; 3.01 A): 2 out of 10 assignments used, quality = 0.62: QB ALA 64 + QB ALA 62 OK 52 100 - 53 - 2.9/10459=19, 8409=13...(10) HD3 LYS 58 + QB ALA 62 OK 20 99 - 20 - 3.6/8393=4, 1818=2...(6) HG LEU 83 - QB ALA 62 lone 6 94 - 7 - 9659/3.7=2 HB2 LYS 88 - QB ALA 62 lone 4 90 - 4 - 9659/3.7=1 HB3 LYS 52 - QB ALA 62 lone 3 84 - 4 - HG3 LYS 31 - QB ALA 62 lone 3 100 - 3 - HG LEU 17 - QB ALA 62 lone 3 97 - 3 - HG3 LYS 84 - QB ALA 62 lone 2 100 - 2 - HD3 LYS 84 - QB ALA 62 lone 2 100 - 2 - QB ALA 3 - QB ALA 62 lone 1 96 - 1 - Peak 8393 from cnoeabs.peaks (0.33, 1.58, 18.56 ppm; 3.62 A): 3 out of 4 assignments used, quality = 0.91: QG2 ILE 61 + QB ALA 62 OK 82 100 - 82 - 1922/2.9=25, 3.2/8389=21...(23) HB2 LYS 58 + QB ALA 62 OK 37 96 - 39 - 6810/2.9=8, 3.6/8392=6...(14) QD2 LEU 55 + QB ALA 62 OK 23 100 - 23 - 6810/2.9=5, 8418/9646=2...(6) QG1 VAL 21 - QB ALA 62 lone 4 84 - 5 - Peak 8394 from cnoeabs.peaks (0.89, 2.17, 35.50 ppm; 3.88 A): 4 out of 14 assignments used, quality = 0.93: QG2 ILE 67 + HG2 GLU 63 OK 71 98 - 73 - 3.1/8433=13, 9747=11...(23) QG2 ILE 67 + HG3 GLU 63 OK 71 98 - 73 - 3.1/8433=13, 9747=11...(23) QG1 VAL 69 + HG3 GLU 63 OK 11 100 - 11 - 2135/8433=1 QG1 VAL 69 + HG2 GLU 63 OK 11 100 - 11 - 2135/8433=1 QG2 VAL 103 - HG2 GLU 63 lone 4 99 - 4 - QG2 VAL 103 - HG3 GLU 63 lone 4 99 - 4 - QG2 ILE 11 - HG2 GLU 63 lone 3 65 - 5 - QG2 ILE 11 - HG3 GLU 63 lone 3 65 - 5 - QG1 VAL 103 - HG2 GLU 63 lone 3 96 - 3 - QG1 VAL 103 - HG3 GLU 63 lone 3 96 - 3 - HD2 LYS 98 - HG2 GLU 63 lone 2 92 - 2 - HD2 LYS 98 - HG3 GLU 63 lone 2 92 - 2 - QD1 LEU 51 - HG3 GLU 63 lone 2 77 - 2 - QD1 LEU 51 - HG2 GLU 63 lone 2 77 - 2 - Peak 8395 from cnoeabs.peaks (0.80, 2.17, 35.50 ppm; 2.86 A): 6 out of 34 assignments used, quality = 0.92: QD1 ILE 67 + HG2 GLU 63 OK 62 100 - 62 - 8433=16, 8433/1.8=11...(22) QD1 ILE 67 + HG3 GLU 63 OK 62 100 - 62 - 8433=16, 8433/1.8=11...(22) QG2 ILE 90 + HG2 GLU 63 OK 15 90 - 17 - 3.2/1989=1, 4.0/1986=1 QG2 ILE 90 + HG3 GLU 63 OK 15 90 - 17 - 3.2/1989=1, 4.0/1986=1 QD2 LEU 36 + HG2 GLU 63 OK 13 98 - 13 - 2.1/9164=1, ~9164=1 QD2 LEU 36 + HG3 GLU 63 OK 13 98 - 13 - 2.1/9164=1, ~9164=1 QG2 ILE 28 - HG2 GLU 63 poor 9 91 - 10 - 4.0/6355=2 QG2 ILE 28 - HG3 GLU 63 poor 9 91 - 10 - 4.0/6355=2 QG2 ILE 23 - HG2 GLU 63 lone 8 100 - 8 - 3.2/8396=1 QG2 ILE 23 - HG3 GLU 63 lone 8 100 - 8 - 3.2/8396=1 HB3 LEU 55 - HG3 GLU 63 lone 5 70 - 8 - HB3 LEU 55 - HG2 GLU 63 lone 5 69 - 8 - QG2 VAL 69 - HG3 GLU 63 lone 5 87 - 6 - 2.1/8394=1 QG2 VAL 69 - HG2 GLU 63 lone 5 87 - 6 - 2.1/8394=1 HG2 LYS 52 - HG3 GLU 63 lone 5 99 - 5 - HG2 LYS 52 - HG2 GLU 63 lone 5 99 - 5 - QG2 VAL 102 - HG2 GLU 63 lone 3 65 - 5 - QG2 VAL 102 - HG3 GLU 63 lone 3 65 - 5 - QD1 LEU 17 - HG2 GLU 63 lone 3 71 - 4 - QD1 LEU 17 - HG3 GLU 63 lone 3 71 - 4 - QD2 LEU 17 - HG2 GLU 63 lone 2 57 - 4 - QD2 LEU 17 - HG3 GLU 63 lone 2 57 - 4 - HB2 LYS 84 - HG3 GLU 63 lone 2 68 - 2 - HB2 LYS 84 - HG2 GLU 63 lone 2 67 - 2 - QD1 ILE 11 - HG2 GLU 63 lone 2 63 - 2 - QD1 ILE 11 - HG3 GLU 63 lone 2 63 - 2 - HG LEU 15 - HG2 GLU 63 lone 1 61 - 1 - HG LEU 15 - HG3 GLU 63 lone 1 61 - 1 - QD1 LEU 109 - HG2 GLU 63 lone 0 61 - 1 - QD1 LEU 109 - HG3 GLU 63 lone 0 61 - 1 - QG2 VAL 6 - HG2 GLU 63 lone 0 67 - 1 - QG2 VAL 6 - HG3 GLU 63 lone 0 68 - 1 - QG1 VAL 6 - HG2 GLU 63 lone 0 57 - 0 - QG1 VAL 6 - HG3 GLU 63 lone 0 57 - 0 - Peak 8396 from cnoeabs.peaks (1.71, 2.17, 35.50 ppm; 4.17 A): 12 out of 16 assignments used, quality = 0.90: HB3 ARG 66 + HG2 GLU 63 OK 28 100 - 28 - 1964/4.1=8, 3.9/9666=4...(10) HB3 ARG 66 + HG3 GLU 63 OK 28 100 - 28 - 1964/4.1=8, 3.9/9666=4...(10) HG12 ILE 23 + HG2 GLU 63 OK 20 99 - 20 - 1964/4.1=5, 627/5.1=3...(6) HG12 ILE 23 + HG3 GLU 63 OK 20 99 - 20 - 1964/4.1=5, 627/5.1=3...(6) HB2 GLN 96 + HG2 GLU 63 OK 19 98 - 20 - 1964/4.1=3, 2646/1.8=2...(6) HB2 GLN 96 + HG3 GLU 63 OK 19 98 - 20 - 1964/4.1=3, 2646/1.8=2...(6) HB3 LEU 36 + HG2 GLU 63 OK 16 65 - 24 - 1964/4.1=3, 3.1/9164=3...(8) HB3 LEU 36 + HG3 GLU 63 OK 16 65 - 24 - 1964/4.1=3, 3.1/9164=3...(8) HG LEU 55 + HG3 GLU 63 OK 11 71 - 15 - 1964/4.1=3, 627/5.1=1...(4) HG LEU 55 + HG2 GLU 63 OK 11 71 - 15 - 1964/4.1=3, 627/5.1=1...(4) HB3 LYS 88 + HG2 GLU 63 OK 10 91 - 11 - 1964/4.1=3, 1.8/8400=1...(4) HB3 LYS 88 + HG3 GLU 63 OK 10 91 - 11 - 1964/4.1=3, 1.8/8400=1...(4) HB VAL 25 - HG3 GLU 63 lone 6 100 - 6 - 1964/4.1=2 HB VAL 25 - HG2 GLU 63 lone 6 100 - 6 - 1964/4.1=2 HB3 LYS 31 - HG2 GLU 63 lone 4 61 - 7 - HB3 LYS 31 - HG3 GLU 63 lone 4 61 - 7 - Peak 8397 from cnoeabs.peaks (1.24, 2.17, 35.50 ppm; 3.69 A): 2 out of 18 assignments used, quality = 0.94: HG12 ILE 67 + HG2 GLU 63 OK 76 99 - 77 - 9748=16, 2.1/8433=15...(23) HG12 ILE 67 + HG3 GLU 63 OK 76 99 - 77 - 9748=16, 2.1/8433=15...(23) HG13 ILE 23 - HG2 GLU 63 OK 13 99 - 14 - 635/5.1=3, 1.8/8396=3...(4) HB2 LEU 83 - HG3 GLU 63 OK 13 100 - 13 - 10546/4.1=2, ~9677=1...(4) HB2 LEU 83 - HG2 GLU 63 OK 13 100 - 13 - 10546/4.1=2, ~9677=1...(4) HG13 ILE 23 - HG3 GLU 63 OK 13 99 - 14 - 635/5.1=3, 1.8/8396=3...(4) HG12 ILE 28 - HG2 GLU 63 OK 12 75 - 17 - 4.8/6355=2, 9050/4.1=2...(4) HG12 ILE 28 - HG3 GLU 63 OK 12 75 - 17 - 4.8/6355=2, 9050/4.1=2...(4) HD2 LYS 52 - HG2 GLU 63 lone 9 100 - 9 - 2136/8433=1 HD2 LYS 52 - HG3 GLU 63 lone 9 100 - 9 - 2136/8433=1 HG2 LYS 84 - HG3 GLU 63 lone 3 71 - 4 - HG2 LYS 84 - HG2 GLU 63 lone 3 71 - 4 - HB3 LEU 15 - HG2 GLU 63 lone 2 97 - 2 - HB3 LEU 15 - HG3 GLU 63 lone 2 97 - 2 - HD2 LYS 84 - HG3 GLU 63 lone 2 61 - 3 - HD2 LYS 84 - HG2 GLU 63 lone 2 61 - 3 - HB ILE 61 - HG2 GLU 63 lone 2 70 - 3 - HB ILE 61 - HG3 GLU 63 lone 2 69 - 3 - Peak 8398 from cnoeabs.peaks (1.60, 2.17, 35.50 ppm; 3.35 A): 4 out of 34 assignments used, quality = 0.97: HG13 ILE 67 + HG2 GLU 63 OK 71 100 - 71 - 2.1/8433=13, 1.8/9748=10...(25) HG13 ILE 67 + HG3 GLU 63 OK 71 100 - 71 - 2.1/8433=13, 1.8/9748=10...(25) QB ALA 62 + HG2 GLU 63 OK 38 91 - 42 - 1954/5.1=10, 9655/3.0=8...(10) QB ALA 62 + HG3 GLU 63 OK 38 91 - 42 - 1954/5.1=10, 9655/3.0=8...(10) HB2 ARG 66 - HG2 GLU 63 OK 20 99 - 20 - 1.8/8396=3, 3.9/9666=3...(7) HB2 ARG 66 - HG3 GLU 63 OK 20 99 - 20 - 1.8/8396=3, 3.9/9666=3...(7) HB ILE 28 - HG2 GLU 63 OK 15 88 - 17 - 3.9/6355=2, 8171/4.1=2...(4) HB ILE 28 - HG3 GLU 63 OK 15 88 - 17 - 3.9/6355=2, 8171/4.1=2...(4) HB2 LEU 55 - HG3 GLU 63 OK 13 100 - 13 - 1963/4.1=1 HB2 LEU 55 - HG2 GLU 63 OK 13 100 - 13 - 1963/4.1=1 HG LEU 36 - HG2 GLU 63 OK 13 75 - 17 - 2.1/9164=2, 2.1/8395=2...(5) HG LEU 36 - HG3 GLU 63 OK 13 75 - 17 - 2.1/9164=2, 2.1/8395=2...(5) HB2 LEU 70 - HG2 GLU 63 OK 11 99 - 11 - 2.9/9674=1, 2208/3.0=1 HB2 LEU 70 - HG3 GLU 63 OK 11 99 - 11 - 2.9/9674=1, 2208/3.0=1 HD2 LYS 58 - HG2 GLU 63 poor 9 87 - 10 - 1.8/8400=1, ~9677=1, 9749=1 HD2 LYS 58 - HG3 GLU 63 poor 9 87 - 10 - 1.8/8400=1, ~9677=1, 9749=1 HB3 LYS 13 - HG2 GLU 63 lone 6 100 - 6 - HB3 LYS 13 - HG3 GLU 63 lone 6 100 - 6 - HD3 LYS 31 - HG2 GLU 63 lone 5 82 - 6 - HD2 LYS 31 - HG2 GLU 63 lone 5 82 - 6 - HD3 LYS 31 - HG3 GLU 63 lone 5 82 - 6 - HD2 LYS 31 - HG3 GLU 63 lone 5 82 - 6 - HG2 ARG 44 - HG2 GLU 63 lone 4 87 - 4 - HG2 ARG 44 - HG3 GLU 63 lone 4 87 - 4 - HG3 ARG 44 - HG2 GLU 63 lone 3 84 - 4 - HG3 ARG 44 - HG3 GLU 63 lone 3 84 - 4 - HB2 ARG 44 - HG2 GLU 63 lone 3 87 - 3 - HB2 ARG 44 - HG3 GLU 63 lone 3 87 - 3 - HB ILE 11 - HG2 GLU 63 lone 2 70 - 4 - HB ILE 11 - HG3 GLU 63 lone 2 69 - 4 - HB2 GLN 50 - HG2 GLU 63 lone 2 81 - 3 - HB2 GLN 50 - HG3 GLU 63 lone 2 81 - 3 - HG13 ILE 77 - HG2 GLU 63 lone 2 87 - 2 - HG13 ILE 77 - HG3 GLU 63 lone 2 87 - 2 - Peak 8399 from cnoeabs.peaks (1.82, 2.17, 35.50 ppm; 3.46 A): 4 out of 16 assignments used, quality = 0.95: HB ILE 67 + HG3 GLU 63 OK 65 99 - 65 - 2.1/8394=10, 3.2/8433=10...(23) HB ILE 67 + HG2 GLU 63 OK 65 99 - 65 - 2.1/8394=10, 3.2/8433=10...(23) HB3 GLU 110 + HG3 GLU 63 OK 34 99 - 34 - 3061=5, 3061/1.8=4...(14) HB3 GLU 110 + HG2 GLU 63 OK 34 99 - 34 - 3061=5, 3061/1.8=4...(14) HB VAL 29 - HG2 GLU 63 OK 11 100 - 11 - 2.1/8195=2, 2.1/8198=1...(4) HB VAL 29 - HG3 GLU 63 OK 11 100 - 11 - 2.1/8195=2, 2.1/8198=1...(4) HB3 GLU 56 - HG3 GLU 63 lone 9 98 - 9 - 2134/8433=1, 4.0/9665=1 HB3 GLU 56 - HG2 GLU 63 lone 9 98 - 9 - 2134/8433=1, 4.0/9665=1 HB3 GLN 86 - HG2 GLU 63 lone 5 98 - 5 - HB3 GLN 86 - HG3 GLU 63 lone 5 98 - 5 - HB2 GLN 89 - HG3 GLU 63 lone 3 59 - 5 - 4.7/1986=1 HB2 GLN 89 - HG2 GLU 63 lone 3 59 - 5 - 4.7/1986=1 HB2 LEU 17 - HG2 GLU 63 lone 3 59 - 4 - HB2 LEU 17 - HG3 GLU 63 lone 3 59 - 4 - HB VAL 76 - HG2 GLU 63 lone 1 84 - 1 - HB VAL 76 - HG3 GLU 63 lone 1 84 - 1 - Peak 8400 from cnoeabs.peaks (1.38, 2.17, 35.50 ppm; 3.91 A): 2 out of 20 assignments used, quality = 0.96: QB ALA 64 + HG3 GLU 63 OK 81 100 - 81 - 2.1/9674=13, 2.9/1992=12...(24) QB ALA 64 + HG2 GLU 63 OK 81 100 - 81 - 2.1/9674=13, 2.9/1992=12...(24) HD3 LYS 58 - HG2 GLU 63 OK 15 96 - 16 - 9677/3.0=2, 9565/4.1=2...(5) HD3 LYS 58 - HG3 GLU 63 OK 15 96 - 16 - 9677/3.0=2, 9565/4.1=2...(5) HG LEU 83 - HG3 GLU 63 OK 14 84 - 17 - 9677/3.0=3, 9659/5.1=2...(6) HG LEU 83 - HG2 GLU 63 OK 14 84 - 17 - 9677/3.0=3, 9659/5.1=2...(6) HB2 LYS 88 - HG3 GLU 63 OK 11 97 - 12 - 10061/4.1=2, 9659/5.1=2...(6) HB2 LYS 88 - HG2 GLU 63 OK 11 97 - 12 - 10061/4.1=2, 9659/5.1=2...(6) HB3 LYS 52 - HG3 GLU 63 poor 9 94 - 10 - 8431/8433=1 HB3 LYS 52 - HG2 GLU 63 poor 9 94 - 10 - 8431/8433=1 HG3 LYS 31 - HG2 GLU 63 lone 9 100 - 9 - HG3 LYS 31 - HG3 GLU 63 lone 9 100 - 9 - HG LEU 17 - HG2 GLU 63 lone 7 100 - 7 - HG LEU 17 - HG3 GLU 63 lone 7 100 - 7 - HG3 LYS 84 - HG3 GLU 63 lone 6 100 - 6 - HG3 LYS 84 - HG2 GLU 63 lone 6 100 - 6 - HD3 LYS 84 - HG3 GLU 63 lone 5 100 - 5 - HD3 LYS 84 - HG2 GLU 63 lone 5 100 - 5 - QB ALA 3 - HG3 GLU 63 lone 1 99 - 1 - QB ALA 3 - HG2 GLU 63 lone 1 99 - 1 - Peak 8402 from cnoeabs.peaks (0.90, 3.99, 55.13 ppm; 3.67 A): 3 out of 12 assignments used, quality = 0.91: QG2 ILE 67 + HA ALA 64 OK 86 100 - 86 - 2.1/2099=24, 8435=23...(23) QG1 VAL 69 + HA ALA 64 OK 22 100 - 22 - 11217/2.1=5, 2135/8439=3...(10) QG2 ILE 67 + HA ALA 93 OK 20 52 - 39 - 2.1/2099=9, 8435=8...(8) QG2 VAL 103 - HA ALA 64 lone 7 100 - 7 - 10221/6869=1 QG1 VAL 69 - HA ALA 93 poor 6 53 - 11 - 2189/4.7=3, 2188/3.6=2, ~10095=1 QG1 VAL 103 - HA ALA 64 lone 4 87 - 4 - QG2 VAL 103 - HA ALA 93 lone 3 53 - 5 - HD2 LYS 98 - HA ALA 64 lone 2 81 - 3 - HD2 LYS 98 - HA ALA 93 lone 2 36 - 4 - QG1 VAL 103 - HA ALA 93 lone 1 40 - 4 - QD1 LEU 51 - HA ALA 64 lone 1 61 - 1 - QD1 LEU 51 - HA ALA 93 lone 0 26 - 1 - Peak 8403 from cnoeabs.peaks (0.81, 3.99, 55.13 ppm; 3.31 A): 6 out of 34 assignments used, quality = 0.91: QD1 ILE 67 + HA ALA 64 OK 80 100 - 81 - 8439=33, 3.2/2099=15...(22) QD1 ILE 67 + HA ALA 93 OK 19 52 - 36 - 8439=12, 2.1/8438=6...(7) QD2 LEU 36 + HA ALA 64 OK 14 96 - 15 - 10874/2.1=3, ~10873=2...(5) QG2 ILE 23 + HA ALA 64 OK 14 100 - 14 - 8407/2.1=2, 2.1/1998=2...(7) HG2 LYS 52 + HA ALA 64 OK 13 98 - 13 - 2.9/9687=2, 8407/2.1=2...(4) QG2 VAL 69 + HA ALA 64 OK 12 82 - 15 - 2.1/8402=4, ~11217=2...(5) QG2 ILE 90 - HA ALA 64 poor 9 85 - 11 - 8407/2.1=1 QD1 LEU 17 - HA ALA 64 poor 9 77 - 12 - 2.1/1995=2, 8407/2.1=2...(4) QG2 ILE 28 - HA ALA 64 lone 9 87 - 10 - 4.0/1997=2, 8407/2.1=1 HB3 LEU 55 - HA ALA 64 poor 7 63 - 12 - 4.6/1997=2, 1.8/8408=1 QD2 LEU 17 - HA ALA 64 poor 7 63 - 11 - 2.1/1995=2, 8407/2.1=1 QG2 VAL 102 - HA ALA 64 lone 5 71 - 6 - HB2 LYS 84 - HA ALA 64 lone 4 73 - 6 - QD1 LEU 12 - HA ALA 64 lone 4 57 - 6 - ~240=1, 9682/3.0=1 HG LEU 15 - HA ALA 64 lone 3 68 - 5 - QG2 VAL 69 - HA ALA 93 lone 3 37 - 7 - 2183/4.7=2, 2182/3.6=1...(4) QG2 ILE 90 - HA ALA 93 lone 2 39 - 4 - HG2 LYS 52 - HA ALA 93 lone 1 49 - 3 - QD2 LEU 36 - HA ALA 93 lone 1 47 - 2 - QG2 ILE 23 - HA ALA 93 lone 1 53 - 2 - QD1 LEU 109 - HA ALA 64 lone 1 68 - 2 - QG2 ILE 28 - HA ALA 93 lone 1 40 - 2 - HB3 LEU 55 - HA ALA 93 lone 1 27 - 3 - HB2 LYS 84 - HA ALA 93 lone 1 32 - 2 - QG2 VAL 6 - HA ALA 64 lone 1 73 - 1 - QG1 VAL 6 - HA ALA 64 lone 1 63 - 1 - QD1 LEU 12 - HA ALA 93 lone 0 24 - 2 - QD1 LEU 17 - HA ALA 93 lone 0 34 - 1 - QG2 VAL 102 - HA ALA 93 lone 0 31 - 1 - QD2 LEU 17 - HA ALA 93 lone 0 27 - 1 - QD1 LEU 109 - HA ALA 93 lone 0 29 - 1 - HG LEU 15 - HA ALA 93 lone 0 29 - 1 - QG2 VAL 6 - HA ALA 93 lone 0 32 - 1 - QG1 VAL 6 - HA ALA 93 lone 0 27 - 0 - Peak 8406 from cnoeabs.peaks (1.80, 1.38, 18.12 ppm; 4.14 A): 4 out of 6 assignments used, quality = 0.93: HB ILE 67 + QB ALA 64 OK 89 99 - 90 - 2099/2.1=27, 8411/2.9=16...(20) HB3 GLU 110 + QB ALA 64 OK 17 81 - 21 - 8411/2.9=4, 1998/2.1=4...(8) HB ILE 23 + QB ALA 64 OK 15 81 - 19 - 8411/2.9=3, 2.1/8407=3...(7) HB3 GLU 56 + QB ALA 64 OK 15 73 - 21 - 4.0/9693=4, 1998/2.1=4...(6) HB VAL 29 - QB ALA 64 lone 8 98 - 8 - 1998/2.1=2, 8411/2.9=2 HB3 GLN 86 - QB ALA 64 lone 6 75 - 8 - 1998/2.1=1, 8411/2.9=1 Peak 8407 from cnoeabs.peaks (0.81, 1.38, 18.12 ppm; 3.70 A): 3 out of 17 assignments used, quality = 0.92: QD1 ILE 67 + QB ALA 64 OK 86 100 - 87 - 8439/2.1=27, 8431=15...(22) QD2 LEU 36 + QB ALA 64 OK 25 96 - 26 - 10874=5, 2.1/10873=3...(9) QG2 ILE 23 + QB ALA 64 OK 18 100 - 19 - 2.1/8406=3, 8403/2.1=2...(8) QG2 VAL 69 - QB ALA 64 OK 18 82 - 22 - 2.1/11217=5, 9800/4.6=4...(5) HG2 LYS 52 - QB ALA 64 OK 17 98 - 18 - 8403/2.1=2, ~9687=1, 1531=1 QD1 LEU 17 - QB ALA 64 OK 14 77 - 19 - 2.1/486=2, 8403/2.1=2...(8) QG2 ILE 90 - QB ALA 64 OK 13 85 - 15 - 3.2/9683=2, 8403/2.1=2 QD2 LEU 17 - QB ALA 64 OK 12 63 - 18 - 486=2, 10301/2.9=2...(8) QG2 ILE 28 - QB ALA 64 poor 10 87 - 11 - 4.0/9693=2, 8403/2.1=1 HB3 LEU 55 - QB ALA 64 poor 10 63 - 15 - 4.6/9693=3, 1.8/8409=2...(4) QG2 VAL 102 - QB ALA 64 lone 7 71 - 9 - 9682/2.9=1, 2.1/9684=1, ~10220=1 QD1 LEU 12 - QB ALA 64 lone 5 57 - 9 - ~240=1, 9682/2.9=1, ~224=1 HB2 LYS 84 - QB ALA 64 lone 5 73 - 6 - HG LEU 15 - QB ALA 64 lone 4 68 - 6 - QD1 LEU 109 - QB ALA 64 lone 2 68 - 3 - QG2 VAL 6 - QB ALA 64 lone 1 73 - 1 - QG1 VAL 6 - QB ALA 64 lone 1 63 - 1 - Peak 8408 from cnoeabs.peaks (1.58, 3.99, 55.13 ppm; 3.62 A): 3 out of 28 assignments used, quality = 0.95: HG13 ILE 67 + HA ALA 64 OK 80 95 - 85 - 2.1/8439=26, 3.0/2099=19...(18) QB ALA 62 + HA ALA 64 OK 59 100 - 59 - 10459/3.0=26...(6) HB2 ARG 66 + HA ALA 64 OK 34 99 - 34 - 3.9/6853=10, 4.7/6869=9...(6) HG LEU 36 - HA ALA 64 OK 18 96 - 18 - 8409/2.1=3, 2.1/8403=2...(8) HG13 ILE 67 - HA ALA 93 OK 17 46 - 36 - 2.1/8439=9, 1.8/8438=7...(7) HB3 LYS 13 - HA ALA 64 OK 16 93 - 18 - 263/3.0=4, ~252=2...(6) HB2 LEU 55 - HA ALA 64 OK 14 88 - 16 - 4.6/1997=2, 8410/3.0=2...(6) HB3 LEU 83 - HA ALA 64 OK 11 87 - 13 - 1.8/9687=2, 8409/2.1=2...(4) HB3 LYS 58 - HA ALA 64 OK 11 81 - 14 - 8409/2.1=2, 3.6/1995=2...(7) HB2 LEU 70 - HA ALA 64 poor 9 85 - 11 - 2137/8439=1, 2105/2099=1 HG2 ARG 44 - HA ALA 64 lone 8 99 - 8 - 5.1/9696=2 HG3 ARG 44 - HA ALA 64 lone 8 99 - 8 - 5.1/9696=2 HB ILE 28 - HA ALA 64 poor 7 59 - 11 - 3.9/1997=2, 2.1/8403=1 HB2 ARG 66 - HA ALA 93 poor 7 51 - 13 - 4.7/6869=4, 3.9/6853=3 HG13 ILE 77 - HA ALA 64 lone 3 99 - 3 - QB ALA 62 - HA ALA 93 lone 3 52 - 6 - 10459/6835=1 HB3 LEU 109 - HA ALA 64 lone 2 84 - 2 - HB2 LEU 55 - HA ALA 93 lone 2 41 - 4 - HB3 LYS 13 - HA ALA 93 lone 2 45 - 4 - HB3 LEU 83 - HA ALA 93 lone 2 40 - 4 - 10558/3.6=1 HB2 LEU 70 - HA ALA 93 lone 1 39 - 3 - HG2 ARG 44 - HA ALA 93 lone 1 51 - 2 - HG3 ARG 44 - HA ALA 93 lone 1 51 - 2 - HG LEU 36 - HA ALA 93 lone 1 48 - 2 - HB3 LYS 58 - HA ALA 93 lone 1 36 - 3 - HB ILE 28 - HA ALA 93 lone 1 25 - 2 - HG13 ILE 77 - HA ALA 93 lone 1 51 - 1 - HB3 LEU 109 - HA ALA 93 lone 0 38 - 1 - Peak 8409 from cnoeabs.peaks (1.57, 1.38, 18.12 ppm; 3.08 A): 6 out of 14 assignments used, quality = 0.90: QB ALA 62 + QB ALA 64 OK 61 100 - 61 - 8392=27, 10459/2.9=20...(10) HG13 ILE 67 + QB ALA 64 OK 53 79 - 68 - ~8439=10, 3.0/8406=10...(20) HB2 ARG 66 + QB ALA 64 OK 23 92 - 25 - 3.9/9694=7, 4.7/9693=4...(8) HG LEU 36 + QB ALA 64 OK 14 100 - 14 - 2.1/10874=3, 2.1/10873=3...(4) HB3 LYS 58 + QB ALA 64 OK 12 96 - 12 - 3.0/1789=1, 3.0/1756=1...(5) HB3 LEU 83 + QB ALA 64 OK 11 98 - 11 - 10544=1, 10542/5.0=1, ~9687=1 HB3 LYS 13 - QB ALA 64 poor 9 75 - 12 - 263/2.9=2, ~252=2...(5) HB2 LEU 55 - QB ALA 64 poor 7 68 - 11 - 4.6/9693=2, 8410/2.9=1 HG2 ARG 44 - QB ALA 64 lone 5 100 - 5 - 5.1/9695=1 HG3 ARG 44 - QB ALA 64 lone 5 100 - 5 - 5.1/9695=1 HB2 LEU 70 - QB ALA 64 lone 4 63 - 6 - HG13 ILE 77 - QB ALA 64 lone 3 100 - 3 - HB3 LEU 109 - QB ALA 64 lone 2 97 - 2 - HG LEU 109 - QB ALA 64 lone 1 70 - 1 - Peak 8414 from cnoeabs.peaks (1.12, 2.46, 41.26 ppm; 3.19 A): 4 out of 48 assignments used, quality = 0.96: HD3 LYS 98 + HE3 LYS 98 OK 71 71 - 100 - 3.0=100 HD3 LYS 98 + HE2 LYS 98 OK 69 69 - 100 - 3.0=100 HG2 LYS 13 + HE3 LYS 13 OK 36 53 - 67 - 3.9=54, ~323=5, ~322=5...(13) HG3 LYS 13 + HE3 LYS 13 OK 36 53 - 67 - 3.9=54, ~323=5, ~322=5...(13) HG LEU 51 - HE3 LYS 98 OK 25 70 - 36 - 1471/3.6=4, 2743/3.0=4...(22) HB2 LEU 51 - HE3 LYS 98 OK 24 65 - 37 - 1455/3.6=4, 2743/3.0=4...(18) HG LEU 51 - HE2 LYS 98 OK 24 68 - 36 - 1471/3.6=4, 2743/3.0=4...(22) HB2 LEU 51 - HE2 LYS 98 OK 24 63 - 37 - 1455/3.6=4, 2743/3.0=4...(18) HB2 LYS 98 - HE3 LYS 98 OK 22 51 - 43 - 5.2=23, 2743/3.0=4...(13) HB2 LYS 98 - HE2 LYS 98 OK 21 49 - 43 - 5.2=23, 2743/3.0=4...(13) HD3 LYS 98 - HE3 LYS 13 OK 16 77 - 21 - ~8801=2, 1.8/2745=2...(7) HG3 ARG 66 - HE3 LYS 98 OK 16 67 - 24 - ~2739=2, 2750/3.6=2...(10) HG3 ARG 66 - HE2 LYS 98 OK 15 65 - 24 - ~2739=2, 2750/3.6=2...(10) HB VAL 14 - HE3 LYS 98 OK 15 71 - 21 - 349/3.6=3, 8809/3.6=3...(9) HB VAL 14 - HE2 LYS 98 OK 15 69 - 21 - 349/3.6=3, 8809/3.6=3...(9) HD3 LYS 98 - HB2 ASP 65 OK 13 100 - 13 - 2754=2, 1.8/2744=2, 2061/4.6=1 HB2 LYS 98 - HE3 LYS 13 OK 11 56 - 20 - ~320=3, 2699/4.9=2...(9) HG3 ARG 66 - HE3 LYS 13 poor 10 73 - 14 - ~320=2, ~321=1 HG LEU 51 - HE3 LYS 13 poor 10 76 - 13 - 1469/3.0=2, 1469/3.0=2...(5) HG2 LYS 13 - HE3 LYS 98 poor 9 48 - 20 - 2743/3.0=2, ~2739=2...(8) HG3 LYS 13 - HE3 LYS 98 poor 9 48 - 20 - 2743/3.0=2, ~2739=2...(8) HB2 LEU 51 - HE3 LYS 13 poor 9 71 - 13 - 1453/3.0=2, 1453/3.0=2 HG3 ARG 66 - HB2 ASP 65 lone 9 98 - 9 - 4.6/6856=4 HG3 LYS 13 - HE2 LYS 98 poor 9 47 - 20 - 2743/3.0=2, ~2739=2...(8) HG2 LYS 13 - HE2 LYS 98 poor 9 47 - 20 - 2743/3.0=2, ~2739=2...(8) QD1 LEU 36 - HE3 LYS 13 poor 9 51 - 17 - 1059/3.0=2, 1059/3.0=2...(6) HB2 LYS 98 - HB2 ASP 65 lone 6 81 - 8 - 6862/4.6=1, 3.5/2744=1 QD1 LEU 36 - HB2 ASP 65 lone 5 75 - 7 - 1064/4.6=3 HG LEU 51 - HB2 ASP 65 lone 3 99 - 3 - HD3 LYS 52 - HE3 LYS 98 lone 3 36 - 9 - 1563/3.6=1 HD3 LYS 52 - HE2 LYS 98 lone 3 34 - 9 - 1563/3.6=1 HD3 LYS 52 - HB2 ASP 65 lone 3 59 - 5 - 9432/4.6=2 HB2 LEU 51 - HB2 ASP 65 lone 3 96 - 3 - HG2 LYS 13 - HB2 ASP 65 lone 3 77 - 4 - HG3 LYS 13 - HB2 ASP 65 lone 3 77 - 4 - HB VAL 14 - HE3 LYS 13 lone 3 77 - 4 - QD1 LEU 36 - HE3 LYS 98 lone 2 47 - 4 - QD1 LEU 36 - HE2 LYS 98 lone 2 45 - 4 - QG2 THR 5 - HE3 LYS 98 lone 2 65 - 2 - HB VAL 14 - HB2 ASP 65 lone 1 100 - 1 - QG2 THR 5 - HE2 LYS 98 lone 1 63 - 2 - HD3 LYS 52 - HE3 LYS 13 lone 1 39 - 3 - QG2 THR 8 - HE3 LYS 98 lone 1 41 - 2 - QG2 THR 8 - HE2 LYS 98 lone 1 40 - 2 - QG2 THR 8 - HB2 ASP 65 lone 1 68 - 1 - QG2 THR 5 - HB2 ASP 65 lone 0 96 - 0 - QG2 THR 5 - HE3 LYS 13 lone 0 71 - 1 - QG2 THR 8 - HE3 LYS 13 lone 0 45 - 1 - Peak 8415 from cnoeabs.peaks (0.90, 2.46, 41.26 ppm; 3.35 A): 9 out of 28 assignments used, quality = 0.91: HD2 LYS 98 + HE3 LYS 98 OK 41 41 - 100 - 3.0=100 HD2 LYS 98 + HE2 LYS 98 OK 40 40 - 100 - 3.0=100 QG2 VAL 103 + HE3 LYS 13 OK 34 76 - 45 - ~10832=5, 10721/3.0=5...(18) QG1 VAL 69 + HB2 ASP 65 OK 21 99 - 22 - 8452/1.8=5, 9801/3.0=5...(6) QG1 VAL 103 + HE3 LYS 13 OK 20 51 - 39 - 10832/1.8=6, ~10831=4...(17) QG2 VAL 103 + HE3 LYS 98 OK 14 70 - 20 - 10226/3.6=6, 10719/3.0=3...(4) QG2 VAL 103 + HE2 LYS 98 OK 14 68 - 20 - 10226/3.6=6, 10719/3.0=3...(4) QG2 ILE 67 + HB2 ASP 65 OK 11 100 - 11 - 9704/4.6=3, 8436/3.0=3 HD2 LYS 98 + HE3 LYS 13 OK 10 45 - 23 - 2745=2, ~320=2...(11) HD2 LYS 98 - HB2 ASP 65 poor 9 68 - 13 - 2744=2, 8718/1.8=2...(5) QG1 VAL 103 - HE3 LYS 98 poor 7 47 - 16 - 10226/3.6=3, 10719/3.0=2...(5) QG1 VAL 103 - HE2 LYS 98 poor 7 45 - 16 - 10226/3.6=3, 10719/3.0=2...(5) QG1 VAL 69 - HE3 LYS 98 lone 6 69 - 9 - ~10474=1 QG1 VAL 69 - HE2 LYS 98 lone 6 67 - 9 - ~10474=1 QG2 VAL 103 - HB2 ASP 65 lone 4 100 - 4 - 9704/4.6=1 QG1 VAL 69 - HE3 LYS 13 lone 4 75 - 5 - HG3 LYS 52 - HE3 LYS 98 lone 3 37 - 8 - 1541/3.6=2, ~2741=1 HG3 LYS 52 - HE2 LYS 98 lone 3 36 - 8 - 1541/3.6=2, ~2741=1 HG3 LYS 52 - HB2 ASP 65 lone 3 61 - 5 - 9704/4.6=2 QG2 ILE 67 - HE3 LYS 13 lone 2 78 - 3 - QG1 VAL 103 - HB2 ASP 65 lone 2 75 - 3 - QG2 ILE 67 - HE3 LYS 98 lone 2 72 - 3 - QG2 ILE 67 - HE2 LYS 98 lone 2 70 - 3 - HG3 LYS 52 - HE3 LYS 13 lone 2 41 - 4 - QG1 VAL 76 - HE3 LYS 98 lone 2 36 - 4 - QG1 VAL 76 - HE2 LYS 98 lone 1 34 - 4 - QG1 VAL 76 - HB2 ASP 65 lone 1 59 - 1 - QG1 VAL 76 - HE3 LYS 13 lone 1 39 - 2 - Peak 8416 from cnoeabs.peaks (0.33, 2.46, 41.26 ppm; 3.93 A): 7 out of 16 assignments used, quality = 0.86: QG2 ILE 61 + HB2 ASP 65 OK 61 100 - 61 - 8372=21, 8373/1.8=17...(8) QD2 LEU 55 + HB2 ASP 65 OK 19 100 - 19 - 8418/4.6=7, 8284/1.8=3...(5) QG2 ILE 61 + HE3 LYS 98 OK 16 72 - 23 - 8372=6, 8372/1.8=5...(6) QG2 ILE 61 + HE2 LYS 98 OK 16 70 - 22 - 8372=6, 8372/1.8=5...(6) HB2 LYS 58 + HE3 LYS 13 OK 15 70 - 22 - 1765/3.0=2, 1765/3.0=2...(12) HB2 LYS 58 + HB2 ASP 65 OK 14 96 - 15 - 8418/4.6=4, 8413/4.0=3...(6) QG2 ILE 61 + HE3 LYS 13 OK 13 78 - 17 - 8372=5, 8369/3.9=2...(4) QD2 LEU 55 - HE3 LYS 98 poor 8 71 - 11 - 9713/3.0=1 QD2 LEU 55 - HE2 LYS 98 poor 7 69 - 11 - 9713/3.0=1 QD2 LEU 55 - HE3 LYS 13 lone 6 77 - 7 - QG1 VAL 21 - HB2 ASP 65 lone 5 84 - 6 - 8418/4.6=2 HB2 LYS 58 - HE3 LYS 98 lone 3 65 - 5 - HB2 LYS 58 - HE2 LYS 98 lone 3 63 - 5 - QG1 VAL 21 - HE3 LYS 98 lone 2 53 - 4 - 8119/3.6=1, 4.0/6262=1 QG1 VAL 21 - HE2 LYS 98 lone 2 52 - 4 - 8119/3.6=1, 4.0/6262=1 QG1 VAL 21 - HE3 LYS 13 lone 1 59 - 3 - Peak 8419 from cnoeabs.peaks (0.89, 3.46, 59.73 ppm; 3.63 A): 6 out of 6 assignments used, quality = 0.90: QG1 VAL 69 + HA ARG 66 OK 52 100 - 52 - 8454=17, 2.1/8455=11...(13) QG2 ILE 67 + HA ARG 66 OK 44 99 - 44 - 2108/3.6=10, 9704/3.0=6...(14) HD2 LYS 98 + HA ARG 66 OK 31 87 - 36 - 3.5/10152=6, 3.5/10154=5...(14) QD1 LEU 51 + HA ARG 66 OK 28 70 - 40 - 2.1/1475=6, 2.1/1467=6...(13) QG2 VAL 103 + HA ARG 66 OK 16 100 - 16 - 10221/3.6=4, 9704/3.0=2...(5) QG1 VAL 103 + HA ARG 66 OK 12 92 - 13 - 10234/3.6=3, 10716/3.8=1...(5) Peak 8420 from cnoeabs.peaks (0.78, 3.46, 59.73 ppm; 3.89 A): 5 out of 12 assignments used, quality = 0.99: HB3 LEU 55 + HA ARG 66 OK 77 98 - 79 - 3.1/8421=14, 3.1/9496=11...(41) QD2 LEU 36 + HA ARG 66 OK 62 99 - 63 - 1056/3.0=9, ~1064=5...(29) HG2 LYS 52 + HA ARG 66 OK 60 99 - 61 - 9421=11, 2.9/1516=7...(25) QG2 VAL 69 + HA ARG 66 OK 58 100 - 58 - 8455=16, 2.1/8454=14...(18) QD1 ILE 67 + HA ARG 66 OK 55 93 - 59 - 2132/3.6=10, 9734/3.0=8...(21) QG2 ILE 28 - HA ARG 66 OK 31 100 - 31 - 3.2/10681=3, 759/3.6=3...(12) QG2 ILE 23 - HA ARG 66 OK 22 91 - 24 - 3.2/2024=3, 6885/3.6=2...(8) QD1 ILE 23 - HA ARG 66 OK 21 81 - 26 - 2.1/2024=3, 8743/3.6=2...(9) QD1 ILE 11 - HA ARG 66 OK 15 96 - 16 - 8743/3.6=3, 8935/9826=2 QG2 ILE 90 - HA ARG 66 OK 15 100 - 15 - 3.2/10681=2, 2.1/2031=2...(4) QD2 LEU 109 - HA ARG 66 lone 4 81 - 5 - QG1 VAL 29 - HA ARG 66 lone 3 77 - 4 - Peak 8421 from cnoeabs.peaks (0.43, 3.46, 59.73 ppm; 3.58 A): 2 out of 3 assignments used, quality = 0.94: QD1 LEU 55 + HA ARG 66 OK 81 100 - 81 - 9495=15, 2.1/9496=12...(34) QD1 LEU 70 + HA ARG 66 OK 66 99 - 66 - 9495=10, 2.1/9826=9...(19) QD2 LEU 15 - HA ARG 66 OK 28 99 - 28 - 9708/3.0=4, 9702/3.0=4...(8) Peak 8422 from cnoeabs.peaks (0.33, 3.46, 59.73 ppm; 3.90 A): 2 out of 5 assignments used, quality = 0.96: QD2 LEU 55 + HA ARG 66 OK 84 100 - 84 - 9496=18, 2.1/8421=18...(33) QG2 ILE 61 + HA ARG 66 OK 72 99 - 73 - 9624=29, 8384/3.0=20...(19) HB2 LYS 58 - HA ARG 66 OK 42 87 - 48 - 8418/3.0=6, 9711/3.8=6...(18) QG1 VAL 21 - HA ARG 66 OK 22 94 - 23 - 11273=4, 8868/3.0=3...(8) QG2 VAL 76 - HA ARG 66 poor 10 71 - 14 - 9496=2, 8418/3.0=1, 9709/3.0=1 Peak 8423 from cnoeabs.peaks (7.01, 2.46, 41.26 ppm; 3.91 A): 7 out of 24 assignments used, quality = 0.63: QD PHE 10 + HB2 ASP 65 OK 23 73 - 32 - 10466/3.0=8, 10728=4...(12) H ILE 61 + HB2 ASP 65 OK 15 61 - 25 - 4.0/8372=10, 4.6/9654=7...(6) QE PHE 99 + HE3 LYS 98 OK 11 37 - 30 - ~10148=4, ~10147=4...(13) H LYS 58 + HB2 ASP 65 OK 11 100 - 11 - 10466/3.0=4, 6747/8372=2 QE PHE 99 + HE2 LYS 98 OK 11 36 - 30 - ~10148=4, ~10147=4...(13) QD PHE 10 + HE3 LYS 98 OK 11 45 - 23 - 10728/1.8=4, 10728=3...(13) QD PHE 10 + HE2 LYS 98 OK 10 44 - 23 - 10728/1.8=4, 10728=3...(13) H LYS 58 - HE3 LYS 13 poor 10 78 - 12 - 3.7/8416=2, 6750/3.0=2...(5) HE21 GLN 81 - HE3 LYS 13 poor 9 71 - 13 - 4.6/10631=2, 3.5/10600=2...(6) HE21 GLN 81 - HB2 ASP 65 lone 7 96 - 7 - 10466/3.0=2 H ALA 57 - HB2 ASP 65 lone 3 73 - 5 - 10466/3.0=1 QE PHE 99 - HB2 ASP 65 lone 3 61 - 4 - 10466/3.0=2 H ILE 61 - HE3 LYS 98 lone 2 37 - 6 - 4.0/8372=3, 4.6/9654=1 H ILE 61 - HE3 LYS 13 lone 2 41 - 6 - 4.0/8372=2, 4.6/9654=1 H ILE 61 - HE2 LYS 98 lone 2 36 - 6 - 4.0/8372=3, 4.6/9654=1 QD PHE 10 - HE3 LYS 13 lone 2 50 - 4 - HE21 GLN 81 - HE3 LYS 98 lone 2 65 - 3 - H ALA 57 - HE3 LYS 13 lone 2 50 - 4 - HE21 GLN 81 - HE2 LYS 98 lone 2 63 - 3 - H LYS 58 - HE3 LYS 98 lone 2 72 - 3 - H LYS 58 - HE2 LYS 98 lone 2 70 - 2 - QE PHE 99 - HE3 LYS 13 lone 1 41 - 3 - H ALA 57 - HE3 LYS 98 lone 1 45 - 1 - H ALA 57 - HE2 LYS 98 lone 1 44 - 1 - Peak 8424 from cnoeabs.peaks (7.28, 2.46, 41.26 ppm; 3.79 A): 7 out of 52 assignments used, quality = 0.77: QD PHE 99 + HE3 LYS 98 OK 23 53 - 44 - 10916/3.6=6, 10147/3.0=6...(18) QD PHE 99 + HE2 LYS 98 OK 23 52 - 44 - 10916/3.6=6, 10147/3.0=6...(18) QE PHE 10 + HB2 ASP 65 OK 20 85 - 23 - 2.2/8423=5, ~10466=4...(8) H PHE 99 + HE3 LYS 98 OK 17 63 - 28 - 7881/7.0=4, ~10160=4...(10) H PHE 99 + HE2 LYS 98 OK 17 61 - 28 - 7881/7.0=4, ~10160=4...(10) QE PHE 10 + HE3 LYS 98 OK 16 55 - 29 - 2.2/10728=4, ~10728=3...(16) QE PHE 10 + HE2 LYS 98 OK 15 53 - 29 - 2.2/10728=4, ~10728=3...(16) HE3 TRP 48 - HE3 LYS 98 poor 8 72 - 11 - 10147/3.0=2, 10699/3.6=1...(6) HE3 TRP 48 - HE2 LYS 98 poor 8 70 - 11 - 10147/3.0=2, 10699/3.6=1...(6) HH2 TRP 60 - HE3 LYS 98 poor 7 64 - 11 - 9587/5.2=1, 9587/3.0=1...(4) QE PHE 79 - HE3 LYS 98 poor 7 47 - 15 - ~10700=2, 10147/3.0=2...(9) QD PHE 99 - HB2 ASP 65 lone 7 84 - 8 - 10845/4.0=1, ~10466=1 HH2 TRP 60 - HE2 LYS 98 poor 7 62 - 11 - 9587/5.2=1, 9587/3.0=1...(4) QE PHE 79 - HE2 LYS 98 poor 7 45 - 15 - ~10700=2, 10147/3.0=2...(9) H PHE 99 - HE3 LYS 13 lone 7 68 - 10 - 7884/4.9=2, 4.8/2725=1...(5) H ASN 20 - HE3 LYS 98 poor 6 40 - 16 - 6242=2, 6242/1.8=2...(7) H ASN 20 - HE2 LYS 98 poor 6 38 - 16 - 6242=2, 6242/1.8=2...(7) H PHE 99 - HB2 ASP 65 lone 6 94 - 6 - 4.2/2714=1 HH2 TRP 60 - HE3 LYS 13 lone 6 69 - 8 - 9587/3.9=2, 9587/3.9=2, ~10895=1 QE PHE 104 - HE3 LYS 98 poor 5 40 - 13 - 10147/3.0=2, 10148/3.0=2...(4) HZ PHE 79 - HE3 LYS 98 lone 5 53 - 10 - ~10148=1, ~10147=1 HZ PHE 79 - HE2 LYS 98 lone 5 52 - 10 - ~10148=1, ~10147=1 QE PHE 104 - HE2 LYS 98 poor 5 38 - 13 - 10147/3.0=2, 10148/3.0=2...(4) HE3 TRP 60 - HB2 ASP 65 lone 5 85 - 5 - 5.4/2011=2, 6784/4.0=1 HE3 TRP 60 - HE3 LYS 98 lone 5 55 - 8 - 10147/3.0=1, ~9611=1 HE3 TRP 60 - HE2 LYS 98 lone 4 53 - 8 - 10147/3.0=1, ~9611=1 HE22 GLN 86 - HE3 LYS 13 lone 4 78 - 6 - HH2 TRP 60 - HB2 ASP 65 lone 4 95 - 4 - 8383/8372=1 QD PHE 99 - HE3 LYS 13 lone 4 59 - 7 - 10731/4.9=1 HE22 GLN 86 - HE3 LYS 98 lone 4 72 - 5 - HE22 GLN 86 - HE2 LYS 98 lone 4 70 - 5 - HE3 TRP 80 - HB2 ASP 65 lone 3 84 - 3 - HE3 TRP 48 - HB2 ASP 65 lone 3 100 - 3 - H ASN 20 - HB2 ASP 65 lone 3 65 - 4 - HH2 TRP 42 - HE3 LYS 98 lone 3 72 - 3 - HH2 TRP 42 - HE2 LYS 98 lone 2 70 - 3 - QE PHE 10 - HE3 LYS 13 lone 3 60 - 4 - HE22 GLN 86 - HB2 ASP 65 lone 2 100 - 2 - HE3 TRP 80 - HE3 LYS 98 lone 2 53 - 4 - HE3 TRP 80 - HE2 LYS 98 lone 2 52 - 4 - QE PHE 79 - HB2 ASP 65 lone 2 75 - 3 - QE PHE 104 - HB2 ASP 65 lone 2 65 - 3 - HE3 TRP 80 - HE3 LYS 13 lone 2 59 - 3 - HZ PHE 79 - HB2 ASP 65 lone 1 84 - 2 - HH2 TRP 42 - HB2 ASP 65 lone 1 100 - 1 - HE3 TRP 48 - HE3 LYS 13 lone 1 78 - 2 - H ASN 20 - HE3 LYS 13 lone 1 44 - 2 - QE PHE 104 - HE3 LYS 13 lone 1 44 - 2 - HE3 TRP 60 - HE3 LYS 13 lone 1 60 - 1 - QE PHE 79 - HE3 LYS 13 lone 1 51 - 1 - HH2 TRP 42 - HE3 LYS 13 lone 1 78 - 1 - HZ PHE 79 - HE3 LYS 13 lone 0 59 - 1 - Peak 8426 from cnoeabs.peaks (0.41, 3.56, 64.10 ppm; 3.45 A): 3 out of 3 assignments used, quality = 0.87: QD1 LEU 70 + HA ILE 67 OK 67 99 - 67 - 9827=10, 8429/4.2=9...(17) QD1 LEU 55 + HA ILE 67 OK 52 95 - 55 - 9827=7, 8429/4.2=7...(17) QD2 LEU 15 + HA ILE 67 OK 19 82 - 23 - 9751/3.0=3, 8429/4.2=3...(6) Peak 8427 from cnoeabs.peaks (1.37, 0.90, 17.00 ppm; 3.98 A): 3 out of 10 assignments used, quality = 0.97: QB ALA 64 + QG2 ILE 67 OK 87 100 - 87 - 2.1/8402=22, 8406/2.1=20...(22) HB3 LYS 52 + QG2 ILE 67 OK 55 87 - 63 - 3.4/2112=6, 8431/3.1=6...(36) HD3 LYS 58 + QG2 ILE 67 OK 53 99 - 54 - 9757/2.1=6, 3.0/8434=5...(26) HG3 LYS 31 - QG2 ILE 67 OK 23 100 - 23 - 9757/2.1=3, 8431/3.1=2...(7) HG LEU 83 - QG2 ILE 67 OK 20 92 - 22 - ~10566=3, 9757/2.1=3...(8) HB2 LYS 88 - QG2 ILE 67 OK 15 92 - 17 - 9757/2.1=2, ~10087=2...(6) HG LEU 17 - QG2 ILE 67 lone 8 98 - 8 - HG3 LYS 84 - QG2 ILE 67 lone 8 100 - 8 - HD3 LYS 84 - QG2 ILE 67 lone 8 100 - 8 - QB ALA 3 - QG2 ILE 67 lone 2 97 - 2 - Peak 8428 from cnoeabs.peaks (1.13, 0.80, 12.36 ppm; 3.51 A): 7 out of 11 assignments used, quality = 0.87: HD3 LYS 52 + QD1 ILE 67 OK 43 73 - 58 - 1.8/2136=8, 3.4/8431=5...(30) HG3 ARG 66 + QD1 ILE 67 OK 40 100 - 41 - 1.8/11166=9, 4.6/9734=5...(15) QD1 LEU 36 + QD1 ILE 67 OK 24 87 - 28 - 1062=2, 3.1/1038=2...(7) HG2 LYS 13 + QD1 ILE 67 OK 19 88 - 21 - 3.0/11166=4, 4.9/8441=2...(4) HG3 LYS 13 + QD1 ILE 67 OK 19 88 - 21 - 3.0/11166=4, 4.9/8441=2...(4) HG LEU 51 + QD1 ILE 67 OK 13 96 - 14 - 9409/10468=6, 2.1/9401=1 HB2 LEU 51 + QD1 ILE 67 OK 13 90 - 14 - 9407/10468=5, 4.2/6647=2 HD3 LYS 98 - QD1 ILE 67 lone 10 98 - 10 - 3.5/11166=1, 1.8/2135=1 HB VAL 14 - QD1 ILE 67 lone 9 100 - 9 - 4.0/2132=2, 346/5.0=1 HB2 LYS 98 - QD1 ILE 67 lone 9 91 - 10 - 1.8/11166=2 QG2 THR 5 - QD1 ILE 67 lone 1 99 - 1 - Peak 8429 from cnoeabs.peaks (0.41, 0.80, 12.36 ppm; 3.42 A): 3 out of 3 assignments used, quality = 0.89: QD1 LEU 70 + QD1 ILE 67 OK 69 99 - 69 - 2.1/10468=17...(25) QD1 LEU 55 + QD1 ILE 67 OK 52 95 - 55 - 9754/2.1=8, 8426/4.2=7...(20) QD2 LEU 15 + QD1 ILE 67 OK 24 82 - 30 - 9754/2.1=4, 9753/3.1=3...(8) Peak 8431 from cnoeabs.peaks (1.39, 0.80, 12.36 ppm; 3.33 A): 3 out of 12 assignments used, quality = 0.94: QB ALA 64 + QD1 ILE 67 OK 78 99 - 79 - 2.1/8439=23, 8407=12...(20) HB3 LYS 52 + QD1 ILE 67 OK 52 99 - 53 - 3.4/8428=5, 3.4/2136=5...(23) HD3 LYS 58 + QD1 ILE 67 OK 38 85 - 45 - 3.0/11166=5, 8427/3.1=3...(19) HG13 ILE 11 - QD1 ILE 67 OK 16 65 - 24 - 10288/2.1=3, ~8766=2...(6) HG3 LYS 31 - QD1 ILE 67 OK 15 96 - 16 - 8427/3.1=2, 9757/3.2=1...(5) HB2 LYS 88 - QD1 ILE 67 OK 14 100 - 14 - 3.0/10076=2, 9757/3.2=1...(4) HG LEU 83 - QD1 ILE 67 OK 14 68 - 20 - 2.1/10570=4, 2.1/10569=2...(7) HG2 LYS 31 - QD1 ILE 67 poor 9 63 - 14 - 3.0/2137=1, 3.0/2137=1, ~8427=1 HG LEU 17 - QD1 ILE 67 lone 6 100 - 6 - HG3 LYS 84 - QD1 ILE 67 lone 6 99 - 6 - HD3 LYS 84 - QD1 ILE 67 lone 6 96 - 6 - QB ALA 3 - QD1 ILE 67 lone 1 100 - 1 - Peak 8432 from cnoeabs.peaks (1.93, 0.80, 12.36 ppm; 3.52 A): 3 out of 13 assignments used, quality = 0.94: HB3 LEU 70 + QD1 ILE 67 OK 66 97 - 68 - 3.1/10468=16...(27) HB3 GLU 63 + QD1 ILE 67 OK 64 99 - 64 - 3.0/8433=11, 3.0/8433=11...(21) HB2 GLU 56 + QD1 ILE 67 OK 52 91 - 57 - 1.8/2134=10, 3.0/2133=8...(21) HG3 GLU 56 - QD1 ILE 67 OK 29 65 - 44 - 1.8/9516=7, 3.0/2134=7...(16) HB VAL 69 - QD1 ILE 67 OK 26 63 - 42 - 2.1/2135=10, ~2119=4...(18) HG13 ILE 90 - QD1 ILE 67 OK 14 93 - 15 - 9756/2.1=1 HG3 PRO 35 - QD1 ILE 67 OK 14 75 - 18 - 1.8/10469=5, 2.3/8433=3...(4) HG3 PRO 43 - QD1 ILE 67 OK 12 99 - 12 - 4.8/2139=3, 2.3/2133=1 HB2 GLU 54 - QD1 ILE 67 lone 7 90 - 8 - HB3 GLU 101 - QD1 ILE 67 lone 5 98 - 5 - HB3 GLN 89 - QD1 ILE 67 lone 3 93 - 3 - HG3 PRO 100 - QD1 ILE 67 lone 3 82 - 3 - HG2 PRO 100 - QD1 ILE 67 lone 3 82 - 3 - Peak 8433 from cnoeabs.peaks (2.18, 0.80, 12.36 ppm; 2.72 A): 5 out of 11 assignments used, quality = 0.85: HG2 GLU 63 + QD1 ILE 67 OK 54 100 - 54 - 8395=10, 1.8/8395=7...(22) HG3 GLU 63 + QD1 ILE 67 OK 54 100 - 54 - 8395=10, 1.8/8395=7...(22) HG2 GLU 110 + QD1 ILE 67 OK 13 98 - 13 - 1.8/10469=2, 3.0/2134=2...(6) HB2 PRO 35 + QD1 ILE 67 OK 12 100 - 12 - 2.3/10469=2, 3.0/9750=1 HG3 GLN 27 + QD1 ILE 67 OK 11 100 - 11 - 1.8/10469=2, 9748/2.1=1 HB VAL 102 - QD1 ILE 67 lone 5 98 - 5 - HB3 GLU 94 - QD1 ILE 67 lone 5 82 - 6 - HG2 GLU 94 - QD1 ILE 67 lone 4 75 - 6 - HB3 GLU 54 - QD1 ILE 67 lone 3 70 - 4 - HG3 GLN 96 - QD1 ILE 67 lone 3 88 - 3 - HB2 ASN 20 - QD1 ILE 67 lone 1 71 - 1 - Peak 8434 from cnoeabs.peaks (2.99, 0.90, 17.00 ppm; 4.14 A): 3 out of 8 assignments used, quality = 0.94: HB2 ASN 68 + QG2 ILE 67 OK 67 96 - 70 - 3.8/2115=17, 3.0/9763=14...(17) HB3 ASN 68 + QG2 ILE 67 OK 67 96 - 70 - 3.8/2115=17, 3.0/9763=14...(17) HE3 LYS 58 + QG2 ILE 67 OK 48 96 - 51 - 9744/2.1=6, 3.0/8427=6...(23) HB2 TRP 60 - QG2 ILE 67 OK 29 90 - 32 - 3.0/8436=5, 1.8/2109=5...(11) HD3 ARG 44 - QG2 ILE 67 OK 19 94 - 21 - 6.0/2115=3, 1305/4.3=2...(7) HD2 ARG 44 - QG2 ILE 67 OK 19 93 - 20 - 6.0/2115=3, 1305/4.3=2...(7) HB2 PHE 99 - QG2 ILE 67 poor 9 71 - 12 - 1.8/9746=3, 3.0/10160=2 HB3 HIS 111 - QG2 ILE 67 lone 1 59 - 1 - Peak 8435 from cnoeabs.peaks (3.98, 0.90, 17.00 ppm; 3.65 A): 4 out of 5 assignments used, quality = 0.95: HA ALA 64 + QG2 ILE 67 OK 85 99 - 86 - 8402=27, 2099/2.1=23...(23) HA LEU 70 + QG2 ILE 67 OK 47 75 - 62 - 3.6/9742=10, 3.0/6945=9...(25) HA ALA 93 + QG2 ILE 67 OK 28 75 - 37 - 2099/2.1=8, 8439/3.1=7...(8) HA2 GLY 106 + QG2 ILE 67 OK 14 84 - 16 - 2099/2.1=4, 8439/3.1=3...(6) HB THR 33 - QG2 ILE 67 lone 6 77 - 8 - ~9105=1 Peak 8436 from cnoeabs.peaks (4.53, 0.90, 17.00 ppm; 3.79 A): 5 out of 11 assignments used, quality = 0.89: HA ASN 68 + QG2 ILE 67 OK 74 96 - 78 - 9763=19, 3.0/2115=18...(25) HA TRP 60 + QG2 ILE 67 OK 29 96 - 30 - 1872/3.2=4, 3.0/2109=4...(14) HA ASP 65 + QG2 ILE 67 OK 27 90 - 30 - 3.6/9704=6, 4.6/8427=6...(7) HA ALA 45 + QG2 ILE 67 OK 10 98 - 11 - 1317/4.0=2, 3.6/2108=2 HA LYS 88 + QG2 ILE 67 OK 10 82 - 12 - 3.0/8427=2, ~10087=1...(4) HA GLN 19 - QG2 ILE 67 lone 7 79 - 9 - 3141/9855=2, 9848/8437=1 HA PRO 100 - QG2 ILE 67 lone 7 85 - 8 - 9848/8437=1 HA TYR 39 - QG2 ILE 67 lone 5 100 - 5 - 6890/4.3=1 HA GLN 89 - QG2 ILE 67 lone 4 90 - 5 - HA ASP 18 - QG2 ILE 67 lone 4 79 - 4 - 2008/4.3=1 HA SER 4 - QG2 ILE 67 lone 1 70 - 2 - Peak 8437 from cnoeabs.peaks (6.80, 0.90, 17.00 ppm; 3.17 A): 1 out of 6 assignments used, quality = 0.62: HD21 ASN 71 + QG2 ILE 67 OK 62 100 - 62 - 8472=28, 1.7/8440=20...(10) HD21 ASN 87 - QG2 ILE 67 lone 4 91 - 4 - 3.5/9746=1 HZ2 TRP 80 - QG2 ILE 67 lone 2 99 - 2 - HE21 GLN 86 - QG2 ILE 67 lone 2 59 - 3 - HZ PHE 41 - QG2 ILE 67 lone 1 75 - 2 - HD1 TRP 42 - QG2 ILE 67 lone 1 82 - 1 - Peak 8438 from cnoeabs.peaks (3.99, 1.25, 28.69 ppm; 4.19 A): 2 out of 3 assignments used, quality = 0.94: HA ALA 64 + HG12 ILE 67 OK 91 100 - 91 - 8439/2.1=31, 2099/3.0=24...(24) HA ALA 93 + HG12 ILE 67 OK 37 91 - 41 - 8439/2.1=11, 2099/3.0=9...(8) HA2 GLY 106 - HG12 ILE 67 OK 18 96 - 18 - 8439/2.1=5, 2099/3.0=4...(5) Peak 8439 from cnoeabs.peaks (3.99, 0.80, 12.36 ppm; 3.12 A): 3 out of 3 assignments used, quality = 0.80: HA ALA 64 + QD1 ILE 67 OK 71 100 - 71 - 8403=15, 2099/3.2=13...(20) HA ALA 93 + QD1 ILE 67 OK 25 92 - 27 - 8438/2.1=5, 2099/3.2=5...(7) HA2 GLY 106 + QD1 ILE 67 OK 10 96 - 10 - 8438/2.1=2, 2099/3.2=2...(5) Peak 8440 from cnoeabs.peaks (7.79, 0.90, 17.00 ppm; 3.40 A): 2 out of 4 assignments used, quality = 0.76: HD22 ASN 71 + QG2 ILE 67 OK 68 100 - 68 - 1.7/8437=33, 8475=25...(11) H GLN 72 + QG2 ILE 67 OK 26 90 - 29 - 4.7/9742=7, 4.4/9746=6...(7) H THR 37 - QG2 ILE 67 poor 9 79 - 11 - 6452/3.1=2, 9737/3.2=1...(5) H VAL 102 - QG2 ILE 67 lone 5 82 - 6 - Peak 8441 from cnoeabs.peaks (8.84, 0.80, 12.36 ppm; 4.48 A): 2 out of 6 assignments used, quality = 0.95: H ALA 64 + QD1 ILE 67 OK 92 100 - 93 - 3.0/8439=29, 8411/3.2=17...(27) H LYS 13 + QD1 ILE 67 OK 28 99 - 28 - 4.0/11166=4, 9739/5.0=3...(8) H ILE 23 - QD1 ILE 67 OK 13 59 - 22 - 3.0/606=3, 3.9/2134=3...(12) H SER 105 - QD1 ILE 67 poor 10 91 - 10 - 10248/5.0=3 H GLU 101 - QD1 ILE 67 lone 9 99 - 9 - H TRP 80 - QD1 ILE 67 lone 4 59 - 7 - Peak 8442 from cnoeabs.peaks (8.54, 3.00, 38.47 ppm; 4.27 A): 8 out of 12 assignments used, quality = 0.92: H ILE 67 + HB2 ASN 68 OK 53 100 - 54 - 6893/3.8=15, 9743=9...(11) H ILE 67 + HB3 ASN 68 OK 53 100 - 54 - 6893/3.8=15, 9743=9...(11) H GLU 56 + HB2 ASN 68 OK 16 100 - 16 - 6893/3.8=6, 6922/4.4=3...(4) H GLU 56 + HB3 ASN 68 OK 16 100 - 16 - 6893/3.8=6, 6922/4.4=3...(4) H ILE 28 + HB3 ASN 68 OK 16 87 - 19 - 6893/3.8=5, 6922/4.4=4...(5) H ILE 28 + HB2 ASN 68 OK 16 87 - 19 - 6893/3.8=5, 6922/4.4=4...(5) H ASP 46 + HB3 ASN 68 OK 11 79 - 14 - 6893/3.8=4, 9743=2...(5) H ASP 46 + HB2 ASN 68 OK 11 79 - 14 - 6893/3.8=4, 9743=2...(5) H VAL 14 - HB2 ASN 68 lone 7 100 - 7 - 6893/3.8=2, 6922/4.4=2 H VAL 14 - HB3 ASN 68 lone 7 100 - 7 - 6893/3.8=2, 6922/4.4=2 H SER 9 - HB2 ASN 68 lone 5 65 - 7 - 4.6/9786=2, 6922/4.4=2 H SER 9 - HB3 ASN 68 lone 5 65 - 7 - 4.6/9786=2, 6922/4.4=2 Peak 8443 from cnoeabs.peaks (0.91, 3.00, 38.47 ppm; 3.57 A): 4 out of 14 assignments used, quality = 0.98: QG1 VAL 69 + HB2 ASN 68 OK 65 96 - 68 - 9804=17, 9804/1.8=13...(15) QG1 VAL 69 + HB3 ASN 68 OK 65 96 - 68 - 9804=17, 9804/1.8=13...(15) QG2 ILE 67 + HB2 ASN 68 OK 59 99 - 60 - 2115/3.8=13, 9763/3.0=11...(15) QG2 ILE 67 + HB3 ASN 68 OK 59 99 - 60 - 2115/3.8=13, 9763/3.0=11...(15) QG2 VAL 103 - HB2 ASN 68 OK 10 98 - 10 - 6896/3.8=2, 9763/3.0=2...(4) QG2 VAL 103 - HB3 ASN 68 OK 10 98 - 10 - 6896/3.8=2, 9763/3.0=2...(4) HG3 LYS 52 - HB2 ASN 68 lone 6 73 - 8 - 8448/3.5=1, 6896/3.8=1...(4) HG3 LYS 52 - HB3 ASN 68 lone 6 73 - 8 - 8448/3.5=1, 6896/3.8=1...(4) QG1 VAL 103 - HB2 ASN 68 lone 4 63 - 7 - 9763/3.0=1, 6896/3.8=1 QG1 VAL 103 - HB3 ASN 68 lone 4 63 - 7 - 9763/3.0=1, 6896/3.8=1 QG1 VAL 76 - HB2 ASN 68 lone 2 71 - 3 - QG1 VAL 76 - HB3 ASN 68 lone 2 71 - 3 - QG1 VAL 14 - HB3 ASN 68 lone 1 57 - 2 - QG1 VAL 14 - HB2 ASN 68 lone 1 57 - 2 - Peak 8444 from cnoeabs.peaks (0.79, 3.00, 38.47 ppm; 4.13 A): 4 out of 24 assignments used, quality = 0.99: QG2 VAL 69 + HB2 ASN 68 OK 73 98 - 75 - 2.1/9804=15, 9805=13...(16) QG2 VAL 69 + HB3 ASN 68 OK 73 98 - 75 - 2.1/9804=15, 9805=13...(16) QD1 ILE 67 + HB2 ASN 68 OK 60 99 - 61 - 2139/3.8=12, 3.2/9768=8...(17) QD1 ILE 67 + HB3 ASN 68 OK 60 99 - 61 - 2139/3.8=12, 3.2/9768=8...(17) QD2 LEU 36 - HB2 ASN 68 OK 35 100 - 35 - 9165=6, 9165/1.8=5...(11) QD2 LEU 36 - HB3 ASN 68 OK 35 100 - 35 - 9165=6, 9165/1.8=5...(11) HG2 LYS 52 - HB2 ASN 68 OK 18 100 - 18 - 6899/3.8=3, 9772/3.5=3...(5) HG2 LYS 52 - HB3 ASN 68 OK 18 100 - 18 - 6899/3.8=3, 9772/3.5=3...(5) QG2 ILE 28 - HB2 ASN 68 OK 17 99 - 17 - 10336/3.5=3, 6899/3.8=3...(7) QG2 ILE 28 - HB3 ASN 68 OK 17 99 - 17 - 10336/3.5=3, 6899/3.8=3...(7) HB3 LEU 55 - HB3 ASN 68 OK 12 90 - 13 - 6932/4.4=2, 6899/3.8=2...(5) HB3 LEU 55 - HB2 ASN 68 OK 12 90 - 13 - 6932/4.4=2, 6899/3.8=2...(5) QG2 ILE 23 - HB3 ASN 68 lone 9 98 - 9 - 6899/3.8=2, 9764/3.0=1 QG2 ILE 23 - HB2 ASN 68 lone 9 98 - 9 - 6899/3.8=2, 9764/3.0=1 QD1 ILE 11 - HB3 ASN 68 lone 8 85 - 10 - 6932/4.4=2, 6899/3.8=1 QD1 ILE 11 - HB2 ASN 68 lone 8 85 - 10 - 6932/4.4=2, 6899/3.8=1 QG2 ILE 90 - HB2 ASN 68 lone 7 99 - 7 - 6932/4.4=2, 10336/3.5=1 QG2 ILE 90 - HB3 ASN 68 lone 7 99 - 7 - 6932/4.4=2, 10336/3.5=1 QG1 VAL 29 - HB3 ASN 68 lone 6 59 - 10 - 9085/3.5=2, 2.1/9768=2...(5) QG1 VAL 29 - HB2 ASN 68 lone 6 59 - 10 - 9085/3.5=2, 2.1/9768=2...(5) QD1 ILE 23 - HB3 ASN 68 lone 3 63 - 5 - 8907/4.4=1 QD1 ILE 23 - HB2 ASN 68 lone 3 63 - 5 - 8907/4.4=1 QD2 LEU 109 - HB3 ASN 68 lone 1 63 - 2 - QD2 LEU 109 - HB2 ASN 68 lone 1 63 - 2 - Peak 8445 from cnoeabs.peaks (2.64, 3.00, 38.47 ppm; 4.56 A): 6 out of 12 assignments used, quality = 0.86: HB3 ASP 65 + HB2 ASN 68 OK 40 99 - 41 - 3.0/2010=7, 4.6/9783=5...(13) HB3 ASP 65 + HB3 ASN 68 OK 40 99 - 41 - 3.0/2010=7, 4.6/9783=5...(13) HB3 PHE 10 + HB3 ASN 68 OK 29 96 - 30 - 9771/3.5=4, ~11047=4...(13) HB3 PHE 10 + HB2 ASN 68 OK 29 96 - 30 - 9771/3.5=4, ~11047=4...(13) HG3 GLN 72 + HB3 ASN 68 OK 11 99 - 11 - 9771/3.5=4, 8452/9804=2...(5) HG3 GLN 72 + HB2 ASN 68 OK 11 99 - 11 - 9771/3.5=4, 8452/9804=2...(5) HB2 PHE 40 - HB2 ASN 68 lone 9 94 - 10 - ~10771=2, 9771/3.5=1, 4.5/6502=1 HB2 PHE 40 - HB3 ASN 68 lone 9 94 - 10 - ~10771=2, 9771/3.5=1, 4.5/6502=1 HB3 GLN 81 - HB3 ASN 68 lone 7 96 - 7 - 9771/3.5=2, 3.0/9776=1 HB3 GLN 81 - HB2 ASN 68 lone 7 96 - 7 - 9771/3.5=2, 3.0/9776=1 HB2 ASP 82 - HB3 ASN 68 lone 2 70 - 3 - HB2 ASP 82 - HB2 ASN 68 lone 2 70 - 3 - Peak 8449 from cnoeabs.peaks (1.52, 0.78, 22.09 ppm; 3.54 A): 3 out of 9 assignments used, quality = 0.76: QB ALA 73 + QG2 VAL 69 OK 48 100 - 48 - 8496/8577=11, 8493=9...(14) HG LEU 12 + QG2 VAL 69 OK 41 100 - 41 - ~9814=7, 3.0/10473=5...(17) HB3 LYS 84 + QG2 VAL 69 OK 23 100 - 23 - 11178/3.2=4, ~11179=3...(10) HG LEU 109 - QG2 VAL 69 lone 10 99 - 10 - HD3 LYS 88 - QG2 VAL 69 lone 8 100 - 8 - 3.0/10076=2, 3.0/10473=1 HD2 LYS 88 - QG2 VAL 69 lone 8 100 - 8 - 3.0/10076=2, 3.0/10473=1 HB3 LEU 83 - QG2 VAL 69 poor 8 71 - 11 - 3.1/10570=2, 3.1/10569=2...(4) HB3 LEU 109 - QG2 VAL 69 lone 6 75 - 8 - 1.8/3008=1, 3016=1 HB3 LYS 58 - QG2 VAL 69 lone 6 79 - 8 - 4.8/9805=1, 3.6/9552=1 Peak 8450 from cnoeabs.peaks (0.45, 0.78, 22.09 ppm; 2.63 A): 5 out of 6 assignments used, quality = 0.83: QD1 LEU 70 + QG2 VAL 69 OK 53 85 - 62 - 2.1/8577=16, 8451/2.1=14...(18) QD2 LEU 51 + QG2 VAL 69 OK 31 77 - 41 - 9401=8, 9410/8577=5...(14) QD1 LEU 55 + QG2 VAL 69 OK 27 96 - 29 - 8451/2.1=7, 10472/2.1=3...(8) HB2 LYS 52 + QG2 VAL 69 OK 19 84 - 23 - 8332/8577=3, ~11217=3...(9) QD2 LEU 15 + QG2 VAL 69 OK 10 100 - 10 - 8451/2.1=2, 10472/2.1=1 HG3 LYS 98 - QG2 VAL 69 lone 8 81 - 10 - 3.0/10474=2, 3.0/2186=1 Peak 8451 from cnoeabs.peaks (0.43, 0.89, 22.09 ppm; 2.84 A): 3 out of 3 assignments used, quality = 0.78: QD1 LEU 70 + QG1 VAL 69 OK 64 99 - 65 - ~8577=11, 8450/2.1=10...(19) QD1 LEU 55 + QG1 VAL 69 OK 32 100 - 32 - 8450/2.1=5, 10472/2.1=4...(8) QD2 LEU 15 + QG1 VAL 69 OK 11 99 - 11 - 8450/2.1=2, 10472/2.1=2 Peak 8452 from cnoeabs.peaks (2.65, 0.89, 22.09 ppm; 3.29 A): 5 out of 7 assignments used, quality = 0.91: HB3 PHE 10 + QG1 VAL 69 OK 71 100 - 71 - 3.0/9803=18, 8718=16...(22) HG3 GLN 72 + QG1 VAL 69 OK 41 91 - 45 - 3.5/9798=8, 3.5/9870=6...(14) HB3 ASP 65 + QG1 VAL 69 OK 26 100 - 26 - 3.0/9801=5, 8718=5...(6) HB3 GLN 81 + QG1 VAL 69 OK 17 85 - 21 - 3.0/2189=3, 9807/2.1=3...(7) HB2 PHE 40 + QG1 VAL 69 OK 12 99 - 12 - 9807/2.1=2, 124/9803=1 HB2 ASP 82 - QG1 VAL 69 lone 2 87 - 2 - HB2 ASN 87 - QG1 VAL 69 lone 1 63 - 2 - Peak 8453 from cnoeabs.peaks (2.81, 0.89, 22.09 ppm; 3.43 A): 5 out of 9 assignments used, quality = 0.88: HB2 PHE 10 + QG1 VAL 69 OK 69 98 - 70 - 3.0/9803=19, 1.8/8452=16...(23) HE3 LYS 52 + QG1 VAL 69 OK 31 100 - 31 - 9806/2.1=5, 4.7/11217=4...(12) HD2 ARG 66 + QG1 VAL 69 OK 23 98 - 24 - 5.3/8454=4, 9806/2.1=3...(9) HE3 LYS 84 + QG1 VAL 69 OK 18 99 - 18 - 9806/2.1=3, 3.8/11217=2...(5) HG2 GLN 81 + QG1 VAL 69 OK 14 79 - 18 - 3.0/8452=3, 3.7/2189=3...(9) HB2 TRP 48 - QG1 VAL 69 lone 7 87 - 8 - ~9318=2, 9806/2.1=1 HB3 ASN 108 - QG1 VAL 69 lone 4 91 - 4 - HB2 ASN 108 - QG1 VAL 69 lone 3 77 - 3 - HB2 ASN 78 - QG1 VAL 69 lone 3 63 - 4 - 4.6/2193=1 Peak 8454 from cnoeabs.peaks (3.46, 0.89, 22.09 ppm; 3.36 A): 4 out of 6 assignments used, quality = 0.78: HA LEU 51 + QG1 VAL 69 OK 50 98 - 52 - 8455/2.1=12, 2.9/2188=8...(19) HA ARG 66 + QG1 VAL 69 OK 44 100 - 44 - 8419=11, 8455/2.1=9...(11) HA GLN 49 + QG1 VAL 69 OK 13 100 - 13 - 8455/2.1=3, 6921/4.0=2 HA ALA 95 + QG1 VAL 69 OK 10 94 - 11 - 8455/2.1=3, 6921/4.0=2...(4) HB3 TRP 80 - QG1 VAL 69 lone 5 95 - 5 - 8455/2.1=1 HB2 SER 38 - QG1 VAL 69 lone 3 73 - 5 - Peak 8455 from cnoeabs.peaks (3.46, 0.78, 22.09 ppm; 3.59 A): 4 out of 6 assignments used, quality = 0.86: HA LEU 51 + QG2 VAL 69 OK 64 97 - 66 - 8454/2.1=15...(19) HA ARG 66 + QG2 VAL 69 OK 48 100 - 48 - 8454/2.1=13, 2175/2.1=6...(16) HA GLN 49 + QG2 VAL 69 OK 16 100 - 16 - 8454/2.1=4, 6921/4.0=2...(4) HA ALA 95 + QG2 VAL 69 OK 13 93 - 14 - 8454/2.1=3, 6921/4.0=2...(4) HB3 TRP 80 - QG2 VAL 69 lone 7 94 - 7 - 8454/2.1=1, 6921/4.0=1 HB2 SER 38 - QG2 VAL 69 lone 5 71 - 6 - 8454/2.1=1 Peak 8456 from cnoeabs.peaks (2.62, 3.86, 65.82 ppm; 4.54 A): 4 out of 7 assignments used, quality = 0.94: HG3 GLN 72 + HA VAL 69 OK 74 97 - 76 - 9873=16, 5.1/2172=14...(19) HB3 PHE 10 + HA VAL 69 OK 45 57 - 78 - ~9803=14, ~8453=11...(27) HB3 GLN 81 + HA VAL 69 OK 42 99 - 43 - 10609=7, 1.8/10615=5...(19) HB3 ASP 65 + HA VAL 69 OK 23 71 - 32 - ~9800=5, ~9801=4...(11) HG3 GLU 75 - HA VAL 69 lone 7 75 - 9 - 9943/9871=2, 3.0/2174=2 HE2 LYS 13 - HA VAL 69 lone 6 87 - 6 - HB2 ASP 46 - HA VAL 69 lone 1 68 - 1 - Peak 8459 from cnoeabs.peaks (7.04, 0.89, 22.09 ppm; 3.28 A): 6 out of 8 assignments used, quality = 0.94: QD PHE 10 + QG1 VAL 69 OK 63 100 - 63 - 3.7/9803=14, 2.5/8452=12...(21) HE22 GLN 72 + QG1 VAL 69 OK 50 92 - 54 - 1.7/9798=13, 9870=8...(14) HD21 ASN 68 + QG1 VAL 69 OK 45 97 - 46 - 3.5/9804=7, 3.5/9804=7...(11) QE PHE 99 + QG1 VAL 69 OK 22 99 - 22 - 2.2/9798=4, 9793/2.1=3...(7) QE PHE 40 + QG1 VAL 69 OK 12 85 - 14 - 9793/2.1=2, 4.4/8452=1...(4) HH2 TRP 48 + QG1 VAL 69 OK 11 65 - 16 - 2.4/9798=3, 10828/9820=2...(5) HE21 GLN 81 - QG1 VAL 69 poor 10 96 - 10 - 3.5/8453=2, 4.6/8452=2 H LYS 58 - QG1 VAL 69 lone 4 77 - 6 - Peak 8460 from cnoeabs.peaks (6.96, 0.78, 22.09 ppm; 4.41 A): 5 out of 10 assignments used, quality = 0.89: HE21 GLN 72 + QG2 VAL 69 OK 74 100 - 74 - 9798/2.1=19, 9885=15...(15) HZ PHE 99 + QG2 VAL 69 OK 26 85 - 31 - 9798/2.1=7, 2.2/9793=5...(9) HZ3 TRP 48 + QG2 VAL 69 OK 25 94 - 26 - 9798/2.1=5, 2.4/9793=3...(10) H ILE 61 + QG2 VAL 69 OK 17 96 - 17 - 9798/2.1=3, 4.0/9616=2...(6) H ALA 57 + QG2 VAL 69 OK 12 91 - 14 - 9798/2.1=3, 8462/3.2=1...(5) HD22 ASN 108 - QG2 VAL 69 lone 7 100 - 7 - 9798/2.1=2 HE22 GLN 19 - QG2 VAL 69 lone 6 91 - 6 - 9798/2.1=1, 8462/3.2=1 H LEU 17 - QG2 VAL 69 lone 5 68 - 8 - 9798/2.1=2, 8462/3.2=1 QE PHE 41 - QG2 VAL 69 lone 5 99 - 5 - 9798/2.1=1 HD2 HIS 7 - QG2 VAL 69 lone 3 100 - 3 - Peak 8461 from cnoeabs.peaks (8.94, 0.78, 22.09 ppm; 4.21 A): 3 out of 4 assignments used, quality = 0.94: H ASN 71 + QG2 VAL 69 OK 78 100 - 78 - 4.9/8577=22, 3.6/9799=19...(17) H ILE 11 + QG2 VAL 69 OK 59 81 - 73 - 3.6/9802=15, 9796/2.1=13...(20) H GLY 30 + QG2 VAL 69 OK 40 100 - 40 - 6952/4.2=7, 9796/2.1=6...(11) H ALA 24 - QG2 VAL 69 OK 19 92 - 21 - 6952/4.2=2, 6297=2...(5) Peak 8462 from cnoeabs.peaks (6.95, 3.86, 65.82 ppm; 4.89 A): 5 out of 10 assignments used, quality = 0.95: HE21 GLN 72 + HA VAL 69 OK 86 100 - 86 - 1.7/9876=19, 9874=19...(19) HZ PHE 99 + HA VAL 69 OK 35 91 - 39 - 9798/3.2=7, 2.2/9791=5...(13) HZ3 TRP 48 + HA VAL 69 OK 22 97 - 23 - 8460/3.2=5, 9798/3.2=4...(7) H ILE 61 + HA VAL 69 OK 18 93 - 19 - 8460/3.2=3, 9798/3.2=3...(6) H ALA 57 + HA VAL 69 OK 12 85 - 13 - 9798/3.2=3, 8460/3.2=2...(4) H LEU 17 - HA VAL 69 poor 9 75 - 12 - 4.6/9789=4, 9798/3.2=1...(4) HE22 GLN 19 - HA VAL 69 lone 8 95 - 9 - 9798/3.2=1, 8460/3.2=1 HD22 ASN 108 - HA VAL 69 lone 6 100 - 6 - 9798/3.2=2, 8460/3.2=2 QE PHE 41 - HA VAL 69 lone 5 97 - 5 - HD2 HIS 7 - HA VAL 69 lone 3 100 - 3 - Peak 8463 from cnoeabs.peaks (3.57, -0.14, 20.06 ppm; 4.14 A): 2 out of 5 assignments used, quality = 0.97: HA TRP 48 + QD2 LEU 70 OK 83 98 - 85 - 9328=29, 4.6/9329=17...(31) HA ILE 67 + QD2 LEU 70 OK 82 100 - 83 - 8426/2.1=21...(29) HA THR 74 - QD2 LEU 70 OK 43 87 - 50 - 4.4/8496=24, 8502/9350=8...(11) HA GLU 56 - QD2 LEU 70 OK 31 87 - 36 - ~6720=6, 9827/2.1=4...(12) HB3 TRP 60 - QD2 LEU 70 OK 16 100 - 16 - 6955/4.9=2, 2204/3.1=2...(7) Peak 8464 from cnoeabs.peaks (3.15, -0.14, 20.06 ppm; 3.34 A): 4 out of 9 assignments used, quality = 0.94: HA LYS 52 + QD2 LEU 70 OK 91 100 - 91 - 8330=42, 3.0/8327=25...(26) HB3 TRP 42 + QD2 LEU 70 OK 14 97 - 15 - 4.2/2230=2, 9502/2.1=2...(4) HB2 TRP 42 + QD2 LEU 70 OK 14 97 - 15 - 4.2/2230=2, 9502/2.1=2...(4) HB3 PHE 99 + QD2 LEU 70 OK 10 65 - 15 - 2.7/9840=3, 9502/2.1=1...(4) HB2 TRP 16 - QD2 LEU 70 lone 8 93 - 9 - 9502/2.1=1, 6644/8327=1 HB3 ASP 46 - QD2 LEU 70 lone 7 98 - 7 - 9502/2.1=1 HB2 HIS 59 - QD2 LEU 70 lone 3 85 - 3 - HB3 HIS 59 - QD2 LEU 70 lone 2 82 - 3 - HB3 ASN 85 - QD2 LEU 70 lone 1 73 - 2 - Peak 8466 from cnoeabs.peaks (0.48, 3.95, 57.67 ppm; 4.06 A): 3 out of 5 assignments used, quality = 0.86: QD2 LEU 51 + HA LEU 70 OK 61 100 - 61 - 9410/4.0=30, 10425=28...(9) HB2 LYS 52 + HA LEU 70 OK 55 99 - 56 - 8332/4.0=20, 10430/4.0=9...(17) HG12 ILE 77 + HA LEU 70 OK 18 96 - 19 - 8495/2327=3, ~9968=3...(6) HG3 LYS 98 - HA LEU 70 lone 9 99 - 9 - 8495/2327=2...(3) QG2 VAL 14 - HA LEU 70 lone 9 94 - 9 - 8090/2327=3 Peak 8467 from cnoeabs.peaks (0.80, 1.95, 40.19 ppm; 4.02 A): 4 out of 34 assignments used, quality = 1.00: HG2 LYS 52 + HB3 LEU 70 OK 85 99 - 86 - 9413/3.1=24, ~9414=16...(29) QD1 ILE 67 + HB3 LEU 70 OK 79 100 - 79 - 10468/3.1=22...(31) QG2 VAL 69 + HB3 LEU 70 OK 75 87 - 87 - 8577/3.1=27, 9799/2.9=18...(23) HB3 LEU 55 + HB3 LEU 70 OK 51 70 - 74 - 3.1/2220=10, 1676/3.1=7...(36) QG2 ILE 90 - HB ILE 90 OK 39 39 - 100 - 2.1=100 QD1 ILE 11 - HB3 LEU 70 OK 35 63 - 56 - 8935/3.1=6, 2.1/2218=5...(27) QG2 ILE 28 - HB3 LEU 70 OK 33 91 - 36 - 766/4.0=3, 4.1/2214=3...(20) QD2 LEU 36 - HB3 LEU 70 OK 29 98 - 30 - 9169=3, 2.1/8253=3...(13) QG2 ILE 90 - HB3 LEU 70 OK 28 90 - 31 - ~2219=3, ~10682=2...(18) QG2 ILE 23 - HB3 LEU 70 OK 25 100 - 25 - ~8935=5, ~10485=2...(7) QG2 ILE 28 - HB ILE 90 OK 24 40 - 59 - 2564/3.2=5, ~757=4...(41) QD2 LEU 36 - HB ILE 90 OK 18 46 - 41 - 9169=5, 2.1/8253=4...(22) HG LEU 15 - HB3 LEU 70 OK 15 61 - 24 - 2.1/2220=5, ~2211=4...(11) QG2 ILE 23 - HB ILE 90 OK 13 49 - 26 - ~620=3, 3550/3.0=2...(9) QG2 VAL 69 - HB ILE 90 OK 11 37 - 30 - 2184=2, 2.1/2190=2...(12) QD1 ILE 11 - HB ILE 90 OK 11 25 - 45 - ~8763=6, ~8764=6...(20) QD1 ILE 67 - HB ILE 90 poor 8 49 - 16 - 8432/3.0=2, 10468/2219=1 HG2 LYS 52 - HB ILE 90 poor 6 47 - 14 - 9413/2219=1 QG2 VAL 102 - HB3 LEU 70 lone 4 65 - 6 - 4.0/7273=1 QD1 LEU 17 - HB3 LEU 70 lone 4 71 - 5 - QD1 LEU 109 - HB3 LEU 70 lone 3 61 - 6 - ~2203=1 HB2 LYS 84 - HB3 LEU 70 lone 3 68 - 5 - ~10484=1 QD2 LEU 17 - HB3 LEU 70 lone 3 57 - 6 - HB3 LEU 55 - HB ILE 90 poor 3 28 - 11 - QG2 VAL 6 - HB3 LEU 70 lone 2 68 - 2 - QG1 VAL 6 - HB3 LEU 70 lone 1 57 - 2 - QD1 LEU 17 - HB ILE 90 lone 1 29 - 5 - QD1 LEU 109 - HB ILE 90 lone 1 24 - 5 - QG2 VAL 102 - HB ILE 90 lone 1 26 - 4 - QD2 LEU 17 - HB ILE 90 lone 1 22 - 5 - HB2 LYS 84 - HB ILE 90 lone 1 27 - 3 - QG2 VAL 6 - HB ILE 90 lone 1 27 - 3 - QG1 VAL 6 - HB ILE 90 lone 1 22 - 3 - HG LEU 15 - HB ILE 90 lone 0 24 - 2 - Peak 8468 from cnoeabs.peaks (0.84, -0.14, 20.06 ppm; 3.25 A): 4 out of 16 assignments used, quality = 0.94: QD1 LEU 51 + QD2 LEU 70 OK 76 94 - 81 - 2.1/9410=35, 2.1/9409=22...(15) QG2 ILE 11 + QD2 LEU 70 OK 49 98 - 50 - 2.9/8935=10, 166/2.1=5...(18) QD1 ILE 67 + QD2 LEU 70 OK 35 61 - 56 - 10468=9, 8429/2.1=9...(24) HG LEU 15 + QD2 LEU 70 OK 23 100 - 23 - 2.1/2236=5, ~2228=2...(10) QD1 LEU 12 - QD2 LEU 70 OK 20 100 - 21 - 10428=5, 2.1/10484=2 QG2 VAL 25 - QD2 LEU 70 OK 18 99 - 18 - 10428=4, 2.1/10485=2...(5) QG2 ILE 23 - QD2 LEU 70 OK 14 65 - 21 - 3.3/8935=7, 3.2/10485=2...(5) QD1 LEU 109 - QD2 LEU 70 OK 12 100 - 12 - 2.1/10484=1 HD2 LYS 98 - QD2 LEU 70 OK 12 81 - 14 - 1.8/8469=2, 2741/9410=2 QG1 VAL 103 - QD2 LEU 70 OK 11 73 - 16 - ~10720=3, 2.1/11287=3...(4) QD2 LEU 17 - QD2 LEU 70 lone 10 100 - 10 - HB2 LYS 84 - QD2 LEU 70 lone 9 100 - 9 - 1.8/10484=2, 5.0/9418=1 QD1 LEU 17 - QD2 LEU 70 lone 8 100 - 8 - QG2 VAL 102 - QD2 LEU 70 lone 8 100 - 8 - 10303/9410=1, 4.3/9843=1 QG1 VAL 6 - QD2 LEU 70 lone 4 100 - 4 - QG2 VAL 6 - QD2 LEU 70 lone 4 100 - 4 - Peak 8469 from cnoeabs.peaks (1.11, -0.14, 20.06 ppm; 3.28 A): 3 out of 11 assignments used, quality = 0.98: HG LEU 51 + QD2 LEU 70 OK 82 100 - 82 - 2.1/9410=35, 9409=26...(18) HB2 LEU 51 + QD2 LEU 70 OK 81 100 - 82 - 3.1/9410=27, 3.0/9409=19...(21) HG3 ARG 66 + QD2 LEU 70 OK 46 91 - 50 - 9712/2.1=9, ~9710=6...(17) HD3 LYS 98 - QD2 LEU 70 OK 17 100 - 17 - 1476/9410=2, 1.8/11287=2...(5) QD1 LEU 36 - QD2 LEU 70 OK 13 59 - 21 - 2.1/9823=2, 3.1/10485=1 QG2 THR 8 - QD2 LEU 70 OK 12 82 - 14 - 4.0/9838=2, 8022/4.4=1 HB VAL 14 - QD2 LEU 70 lone 8 98 - 8 - 349/9410=1, 350/9414=1 HB2 LYS 98 - QD2 LEU 70 poor 7 65 - 11 - 2701/9410=1, 3.8/9841=1 HG3 LYS 13 - QD2 LEU 70 lone 4 61 - 7 - HG2 LYS 13 - QD2 LEU 70 lone 4 61 - 7 - QG2 THR 5 - QD2 LEU 70 lone 1 88 - 2 - Peak 8470 from cnoeabs.peaks (1.29, 0.42, 25.38 ppm; 3.70 A): 3 out of 18 assignments used, quality = 0.96: HG2 ARG 66 + QD1 LEU 55 OK 76 84 - 90 - 9710=25, 1.8/9712=18...(42) HG2 ARG 66 + QD1 LEU 70 OK 67 100 - 67 - 9710=18, 1.8/9712=12...(17) HB ILE 61 + QD1 LEU 55 OK 49 80 - 62 - ~8351=10, 1910/2.1=9...(22) HG12 ILE 67 - QD1 LEU 70 OK 45 61 - 73 - 2.1/8429=18, ~10468=15...(25) HG2 LYS 58 - QD1 LEU 55 OK 44 84 - 53 - 1784/2.1=8, 9563/3.9=5...(25) HG12 ILE 67 - QD1 LEU 55 OK 25 46 - 56 - 2.1/8429=13, 4.0/8426=8...(20) HG12 ILE 28 - QD1 LEU 70 OK 24 96 - 25 - 774/4.4=3, 769/3.1=2...(5) HG12 ILE 28 - QD1 LEU 55 OK 18 77 - 24 - 769/3.1=2, 10438/3.1=2...(5) HG2 LYS 58 - QD1 LEU 70 OK 17 100 - 17 - 11166/8429=1 HB ILE 61 - QD1 LEU 70 OK 12 98 - 12 - 3.2/9511=1, 2.1/1693=1 HB3 LYS 98 - QD1 LEU 55 OK 11 68 - 16 - 3.5/9712=1, 10154/8421=1 HB3 LYS 98 - QD1 LEU 70 OK 10 87 - 12 - HB2 LYS 13 - QD1 LEU 55 poor 9 70 - 13 - 255/3.1=1 HB2 LYS 13 - QD1 LEU 70 lone 7 90 - 8 - HG3 LYS 88 - QD1 LEU 70 lone 5 68 - 7 - HG3 LYS 88 - QD1 LEU 55 lone 4 51 - 9 - ~8150=1 QB ALA 93 - QD1 LEU 55 lone 2 65 - 4 - QB ALA 93 - QD1 LEU 70 lone 2 84 - 3 - Peak 8471 from cnoeabs.peaks (0.83, 0.42, 25.38 ppm; 2.80 A): 10 out of 32 assignments used, quality = 0.94: QD1 LEU 51 + QD1 LEU 70 OK 47 88 - 53 - ~9410=13, 10428/2.1=10...(14) QD1 ILE 67 + QD1 LEU 70 OK 34 71 - 47 - 8429=9, 10468/2.1=7...(15) QG2 ILE 11 + QD1 LEU 70 OK 31 95 - 33 - ~8935=4, 166/2.1=4...(14) HG LEU 15 + QD1 LEU 55 OK 26 84 - 31 - 2.1/402=4, ~8351=3...(13) QD1 ILE 67 + QD1 LEU 55 OK 20 54 - 37 - 8429=7, 2.1/9754=4...(10) QG2 VAL 25 + QD1 LEU 55 OK 18 80 - 23 - 8071/2.1=4, ~8947=3...(8) QD1 LEU 51 + QD1 LEU 55 OK 17 69 - 25 - 8071/2.1=4, 2.1/10429=3...(7) HG LEU 15 + QD1 LEU 70 OK 16 100 - 16 - 2.1/402=2, 8468/2.1=2...(8) QG2 ILE 23 + QD1 LEU 55 OK 16 57 - 28 - 3.2/1684=2, 9510/2.1=2...(11) QG2 ILE 11 + QD1 LEU 55 OK 12 76 - 16 - 9510/2.1=1 QD1 LEU 12 - QD1 LEU 55 poor 10 81 - 12 - 8071/2.1=2, ~8072=2...(5) QG2 VAL 25 - QD1 LEU 70 lone 10 98 - 10 - 10428/2.1=2 QG2 ILE 23 - QD1 LEU 70 poor 9 75 - 12 - ~8935=3, 8468/2.1=1...(4) QD1 LEU 12 - QD1 LEU 70 lone 9 98 - 9 - 10428/2.1=3 QD2 LEU 17 - QD1 LEU 55 lone 6 83 - 7 - 10211/2.1=1 QD1 LEU 17 - QD1 LEU 55 lone 5 85 - 6 - QG1 VAL 103 - QD1 LEU 70 lone 5 63 - 8 - ~10720=2, ~11286=1, ~11287=1 QD2 LEU 17 - QD1 LEU 70 lone 5 99 - 5 - HD2 LYS 98 - QD1 LEU 55 lone 4 54 - 8 - 1.8/9712=1 QD1 LEU 17 - QD1 LEU 70 lone 4 100 - 4 - HD2 LYS 98 - QD1 LEU 70 lone 4 71 - 6 - QG2 VAL 102 - QD1 LEU 55 lone 4 84 - 5 - 10211/2.1=1 QD1 LEU 109 - QD1 LEU 70 lone 4 100 - 4 - HB2 LYS 84 - QD1 LEU 70 lone 4 100 - 4 - QD1 LEU 109 - QD1 LEU 55 lone 3 84 - 4 - QG2 VAL 102 - QD1 LEU 70 lone 3 100 - 3 - HB2 LYS 84 - QD1 LEU 55 lone 3 85 - 3 - QG1 VAL 6 - QD1 LEU 70 lone 2 99 - 2 - QG2 VAL 6 - QD1 LEU 70 lone 2 100 - 2 - QG2 VAL 6 - QD1 LEU 55 lone 2 85 - 2 - QG1 VAL 6 - QD1 LEU 55 lone 2 83 - 2 - QG1 VAL 103 - QD1 LEU 55 lone 1 47 - 3 - Peak 8476 from cnoeabs.peaks (0.62, 2.28, 29.27 ppm; 3.75 A): 4 out of 12 assignments used, quality = 0.91: QD2 LEU 12 + HB3 GLN 72 OK 74 99 - 75 - 9881/3.0=17, 9878/3.0=14...(24) QD2 LEU 12 + HB3 GLU 75 OK 30 85 - 35 - 8786/4.6=8, 8076=5...(13) QD2 LEU 12 + HB2 GLU 75 OK 30 85 - 35 - 8786/4.6=8, 8076=5...(13) QD1 LEU 83 + HB3 GLN 72 OK 28 96 - 29 - 9881/3.0=5, 9878/3.0=5...(8) QD1 LEU 83 - HB3 GLU 75 poor 10 80 - 12 - 3.8/10532=2, 2.1/10567=1...(4) QD1 LEU 83 - HB2 GLU 75 poor 10 80 - 12 - 3.8/10532=2, 2.1/10567=2...(4) QD1 ILE 77 - HB3 GLN 72 lone 7 73 - 9 - 8488/4.6=4, 9881/3.0=1 HB2 PRO 43 - HB3 GLN 72 lone 6 70 - 9 - 9881/3.0=1, 3.0/2293=1 QD1 ILE 77 - HB3 GLU 75 lone 3 58 - 5 - 10540/4.0=1 QD1 ILE 77 - HB2 GLU 75 lone 3 58 - 5 - 10540/4.0=1 HB2 PRO 43 - HB3 GLU 75 lone 2 55 - 4 - HB2 PRO 43 - HB2 GLU 75 lone 2 55 - 4 - Peak 8478 from cnoeabs.peaks (6.69, 1.52, 17.64 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.66: HD1 TRP 48 + QB ALA 73 OK 66 99 - 66 - 2.6/8501=23, 9323=22...(11) HE22 GLN 27 - QB ALA 73 lone 9 100 - 9 - 9894/2.9=2, 9913/3.6=1 Peak 8482 from cnoeabs.peaks (6.73, 0.96, 21.66 ppm; 2.95 A): 3 out of 18 assignments used, quality = 0.61: HD22 ASN 78 + QG2 THR 74 OK 39 96 - 41 - 8473=18, 1.7/8515=12...(10) HD1 TRP 48 + QG2 THR 74 OK 27 81 - 34 - 9914/3.2=6, 9913/4.0=6...(8) HD22 ASN 78 + QG1 VAL 76 OK 12 84 - 14 - 8473=5, 1.7/8515=3...(4) HD1 TRP 48 - QG1 VAL 76 poor 8 67 - 11 - 2.6/9919=3, 9914/3.2=2, ~8502=1 HE21 GLN 89 - QG1 VAL 76 lone 5 89 - 6 - 1.7/9915=2 HE21 GLN 89 - QG2 THR 74 lone 5 100 - 5 - HE21 GLN 49 - QG2 THR 74 lone 5 94 - 5 - HE21 GLN 86 - QG1 VAL 76 lone 4 62 - 6 - HD22 ASN 78 - QG1 VAL 14 lone 3 48 - 7 - 8473=2, 1.7/8515=2 HE21 GLN 49 - QG1 VAL 76 lone 3 81 - 3 - HE21 GLN 86 - QG2 THR 74 lone 3 75 - 3 - HE22 GLN 27 - QG2 THR 74 lone 2 63 - 3 - HE22 GLN 27 - QG1 VAL 14 lone 2 28 - 5 - ~8168=2, ~8818=1, 10325/2.1=1 HD1 TRP 48 - QG1 VAL 14 lone 1 37 - 3 - HE21 GLN 49 - QG1 VAL 14 lone 1 46 - 2 - HE22 GLN 27 - QG1 VAL 76 lone 1 52 - 1 - HE21 GLN 86 - QG1 VAL 14 lone 0 34 - 1 - HE21 GLN 89 - QG1 VAL 14 lone 0 53 - 1 - Peak 8483 from cnoeabs.peaks (7.68, 0.96, 21.66 ppm; 3.54 A): 6 out of 21 assignments used, quality = 0.75: QD PHE 79 + QG1 VAL 76 OK 39 90 - 43 - 9920/3.2=6, 11256/2.1=6...(14) HE3 TRP 16 + QG1 VAL 76 OK 29 90 - 33 - 2.5/9915=7, 8839=7...(10) QD PHE 79 + QG2 THR 74 OK 15 100 - 15 - 9920/3.2=2, ~2501=2...(5) HE3 TRP 16 + QG2 THR 74 OK 15 100 - 14 - 8839=3, 2.5/9915=3...(7) H LYS 84 + QG1 VAL 76 OK 11 73 - 15 - 11256/2.1=2, 9920/3.2=2...(7) H LEU 51 + QG1 VAL 76 OK 10 85 - 12 - 4.6/10911=2, 11256/2.1=1...(4) H LEU 51 - QG1 VAL 14 poor 10 50 - 19 - 8816/2.1=5, 4.6/10911=3...(6) HE3 TRP 16 - QG1 VAL 14 poor 8 54 - 15 - 8839=3, 8816/2.1=2...(7) H LEU 51 - QG2 THR 74 lone 8 98 - 8 - 2.9/10427=1, 6615/2.1=1...(4) QD PHE 79 - QG1 VAL 14 poor 8 53 - 15 - 8816/2.1=4, ~8817=2...(5) H LYS 84 - QG2 THR 74 lone 8 87 - 9 - 4.5/7059=1, 10560/4.2=1 H VAL 69 - QG1 VAL 76 lone 5 90 - 6 - 11256/2.1=1 H VAL 69 - QG2 THR 74 lone 4 100 - 4 - H VAL 69 - QG1 VAL 14 lone 3 54 - 6 - 8816/2.1=2, 6922/4.0=1 H GLU 94 - QG2 THR 74 lone 3 65 - 5 - 7185/4.2=2 H GLU 94 - QG1 VAL 76 lone 3 53 - 6 - 7186/3.9=2 H TYR 39 - QG2 THR 74 lone 2 79 - 3 - H LYS 84 - QG1 VAL 14 lone 2 41 - 4 - 8816/2.1=1 H TYR 39 - QG1 VAL 76 lone 2 65 - 2 - H TYR 39 - QG1 VAL 14 lone 1 36 - 3 - H GLU 94 - QG1 VAL 14 lone 0 29 - 1 - Peak 8486 from cnoeabs.peaks (8.37, 4.23, 68.56 ppm; 4.72 A): 5 out of 6 assignments used, quality = 0.87: H ALA 73 + HB THR 74 OK 62 97 - 64 - 4.6/2340=19, 2.9/8499=12...(16) H ILE 77 + HB THR 74 OK 41 92 - 45 - 3.6/2341=8, 7086/3.0=8...(11) H VAL 103 + HB THR 74 OK 17 100 - 17 - 7283=3, 7043/4.0=3...(6) H ASP 53 + HB THR 74 OK 15 94 - 16 - 6674/4.0=4, 6665/2.1=2...(6) H GLU 110 + HB THR 74 OK 15 99 - 15 - 7043/4.0=3, 2337/3.0=2...(7) H ASP 18 - HB THR 74 lone 6 70 - 8 - 7043/4.0=1, 4.6/9929=1 Peak 8489 from cnoeabs.peaks (0.82, 3.81, 55.20 ppm; 3.56 A): 7 out of 16 assignments used, quality = 0.93: QD1 LEU 12 + HA ALA 73 OK 56 88 - 63 - 2.1/8490=19, ~8494=9...(17) QD1 LEU 109 + HA ALA 73 OK 30 94 - 32 - 2.1/10495=5, 2.1/2323=4...(13) HG2 LYS 52 + HA ALA 73 OK 27 77 - 36 - 1.8/9905=5, 2.9/8491=4...(14) HB2 LYS 84 + HA ALA 73 OK 27 96 - 28 - 1.8/3228=5, 8492/2.1=3...(14) QG2 VAL 102 + HA ALA 73 OK 27 96 - 28 - 10711=4, 10211/9903=3...(10) QG2 ILE 23 + HA ALA 73 OK 24 92 - 26 - 8912=6, 11154/3.0=4...(8) QD2 LEU 17 + HA ALA 73 OK 23 92 - 25 - 10711=3, 3.1/2326=2...(11) QD1 LEU 17 - HA ALA 73 OK 22 98 - 23 - 2.1/10711=3, 3.1/2326=2...(9) QG2 ILE 11 - HA ALA 73 OK 18 81 - 22 - 8736/3.0=5, 2.9/10495=3...(7) QD1 LEU 51 - HA ALA 73 OK 16 70 - 23 - ~8495=5, 2.1/8491=4...(7) HG LEU 15 - HA ALA 73 OK 11 94 - 12 - 2.1/8099=1, 8492/2.1=1...(4) QG2 VAL 25 - HA ALA 73 OK 11 87 - 13 - 2.1/8953=2, 8492/2.1=1...(5) QG2 VAL 6 - HA ALA 73 lone 7 96 - 7 - QG1 VAL 6 - HA ALA 73 lone 6 92 - 7 - QD1 ILE 67 - HA ALA 73 lone 4 90 - 4 - 8492/2.1=1 QD2 LEU 36 - HA ALA 73 lone 3 71 - 4 - Peak 8490 from cnoeabs.peaks (0.61, 3.81, 55.20 ppm; 3.16 A): 3 out of 4 assignments used, quality = 0.80: QD2 LEU 12 + HA ALA 73 OK 60 96 - 63 - 8078=17, 8494/2.1=13...(21) QD1 ILE 77 + HA ALA 73 OK 33 84 - 40 - 8494/2.1=10, 9978=7...(13) QD1 LEU 83 + HA ALA 73 OK 25 99 - 25 - 8494/2.1=7, 8488/3.0=5...(9) HB2 PRO 43 - HA ALA 73 lone 6 81 - 7 - 8494/2.1=2, 9908/3.6=1 Peak 8491 from cnoeabs.peaks (0.49, 3.81, 55.20 ppm; 4.45 A): 5 out of 5 assignments used, quality = 0.96: HG12 ILE 77 + HA ALA 73 OK 61 99 - 62 - 2.1/9978=18, ~8494=10...(17) HB2 LYS 52 + HA ALA 73 OK 52 93 - 56 - 8495/2.1=11, 2.9/9905=7...(19) HG3 LYS 98 + HA ALA 73 OK 46 95 - 48 - 1.8/9903=8, 8495/2.1=6...(14) QG2 VAL 14 + HA ALA 73 OK 40 99 - 41 - 8090/2.1=11...(10) QD2 LEU 51 + HA ALA 73 OK 37 96 - 39 - 8495/2.1=10, 10421/3.0=7...(9) Peak 8492 from cnoeabs.peaks (0.82, 1.52, 17.64 ppm; 2.90 A): 10 out of 16 assignments used, quality = 0.90: QD1 LEU 12 + QB ALA 73 OK 44 91 - 48 - 2.1/8494=11, ~8490=6...(16) QD1 LEU 109 + QB ALA 73 OK 22 96 - 23 - 2.1/8493=4, 3039=3...(7) HG2 LYS 52 + QB ALA 73 OK 20 73 - 28 - 2.9/8495=5, 9413/8496=4...(13) QG2 VAL 102 + QB ALA 73 OK 19 97 - 20 - 4.0/9896=2, 2894/2.9=2...(9) QG2 ILE 23 + QB ALA 73 OK 18 90 - 21 - 8931=4, 3.3/8493=3...(8) HB2 LYS 84 + QB ALA 73 OK 18 98 - 19 - 3.0/2329=3, 8489/2.1=2...(5) QD1 LEU 51 + QB ALA 73 OK 16 73 - 22 - 2.1/8495=6, 10428/8496=3...(9) QG2 ILE 11 + QB ALA 73 OK 15 84 - 18 - 8736/2.9=3, 2.9/8493=3...(6) QD2 LEU 17 + QB ALA 73 OK 13 94 - 14 - 8489/2.1=2, 489/2.9=1 QD1 LEU 17 + QB ALA 73 OK 13 99 - 13 - 8489/2.1=2, 481/2.9=1, ~10711=1 QG2 VAL 25 - QB ALA 73 lone 8 90 - 9 - 2.1/8944=1 HG LEU 15 - QB ALA 73 lone 8 96 - 9 - 2.1/8495=1 QD1 ILE 67 - QB ALA 73 lone 7 87 - 8 - 10468/8496=4 QG2 VAL 6 - QB ALA 73 lone 5 98 - 5 - QG1 VAL 6 - QB ALA 73 lone 4 94 - 5 - QD2 LEU 36 - QB ALA 73 lone 3 68 - 4 - Peak 8493 from cnoeabs.peaks (0.77, 1.52, 17.64 ppm; 2.82 A): 7 out of 12 assignments used, quality = 0.81: QG2 VAL 69 + QB ALA 73 OK 32 98 - 33 - 8449=8, 8577/8496=6...(11) HG2 LYS 52 + QB ALA 73 OK 24 82 - 29 - 2.9/8495=5, 9413/8496=4...(13) QD1 ILE 23 + QB ALA 73 OK 23 98 - 24 - 8057=4, 8919/2.1=2...(8) QD1 ILE 11 + QB ALA 73 OK 22 100 - 22 - 8057=4, 8935/8496=3...(8) QD2 LEU 109 + QB ALA 73 OK 22 98 - 22 - 3031=4, 2.1/8492=3...(8) QG1 VAL 29 + QB ALA 73 OK 11 97 - 11 - 3.2/10494=1, 4.2/9898=1 QG2 ILE 23 + QB ALA 73 OK 11 63 - 17 - 8931=2, 8912/2.1=2...(8) QG2 ILE 28 - QB ALA 73 lone 9 96 - 10 - 4.1/9897=1, 8931=1 HB3 LEU 55 - QB ALA 73 lone 7 100 - 7 - QG2 ILE 90 - QB ALA 73 lone 7 96 - 7 - QD2 LEU 36 - QB ALA 73 lone 5 87 - 6 - QD1 ILE 67 - QB ALA 73 lone 5 68 - 7 - 10468/8496=3 Peak 8494 from cnoeabs.peaks (0.61, 1.52, 17.64 ppm; 3.11 A): 3 out of 4 assignments used, quality = 0.80: QD2 LEU 12 + QB ALA 73 OK 54 92 - 59 - 8490/2.1=15, 8488/2.9=10...(21) QD1 ILE 77 + QB ALA 73 OK 41 90 - 46 - 8490/2.1=8, 10788=8...(12) QD1 LEU 83 + QB ALA 73 OK 28 100 - 28 - 8490/2.1=6, 8488/2.9=4...(6) HB2 PRO 43 - QB ALA 73 lone 9 87 - 10 - 8490/2.1=2, 9908/3.6=1...(4) Peak 8495 from cnoeabs.peaks (0.48, 1.52, 17.64 ppm; 3.06 A): 5 out of 6 assignments used, quality = 0.81: HB2 LYS 52 + QB ALA 73 OK 35 100 - 35 - 8332/8496=6, 2.9/8493=4...(15) QD2 LEU 51 + QB ALA 73 OK 32 100 - 32 - 9410/8496=10...(9) HG12 ILE 77 + QB ALA 73 OK 32 87 - 37 - 2.1/8494=10, ~9978=5...(13) HG3 LYS 98 + QB ALA 73 OK 21 100 - 21 - 8491/2.1=3, 1.8/9904=3...(10) QG2 VAL 14 + QB ALA 73 OK 20 84 - 24 - 8090=7, 8491/2.1=2...(7) QD2 LEU 15 - QB ALA 73 lone 6 68 - 9 - 2.1/8492=1, 3.1/9906=1 Peak 8496 from cnoeabs.peaks (-0.14, 1.52, 17.64 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.67: QD2 LEU 70 + QB ALA 73 OK 67 100 - 68 - 4.0/2327=19, 10484=15...(15) Peak 8497 from cnoeabs.peaks (0.59, 3.54, 66.69 ppm; 3.63 A): 8 out of 8 assignments used, quality = 0.93: QD1 ILE 77 + HA THR 74 OK 53 100 - 53 - 3.2/9907=12, 8507=12...(14) QD1 ILE 77 + HA VAL 76 OK 50 84 - 60 - 3.2/9907=11, 7099/3.6=11...(15) HB2 PRO 43 + HA THR 74 OK 20 100 - 20 - 2.3/2338=2, 2.3/1248=2...(10) HB2 PRO 43 + HA VAL 76 OK 19 84 - 23 - 7099/3.6=5, 1219=2...(11) QD1 LEU 83 + HA THR 74 OK 19 96 - 20 - 8494/4.4=4, 9908/3.0=3...(8) QD1 LEU 83 + HA VAL 76 OK 18 77 - 23 - 7099/3.6=4, 9956/3.2=3...(6) QD2 LEU 83 + HA VAL 76 OK 16 67 - 24 - 7099/3.6=4, ~9952=3...(8) QD2 LEU 83 + HA THR 74 OK 15 87 - 18 - 10589/3.6=3, ~9908=3...(6) Peak 8498 from cnoeabs.peaks (1.52, 3.54, 66.69 ppm; 3.81 A): 3 out of 18 assignments used, quality = 0.97: QB ALA 73 + HA THR 74 OK 86 100 - 86 - 4.4=64, 2331/3.0=21...(17) QB ALA 73 + HA VAL 76 OK 60 84 - 72 - 9892=11, 9904/3.2=11...(23) HG LEU 12 + HA VAL 76 OK 53 84 - 64 - ~8072=13, ~9952=12...(21) HG LEU 12 - HA THR 74 OK 17 100 - 17 - ~9908=4, 7045/3.0=4...(4) HB3 LEU 83 - HA THR 74 OK 14 73 - 19 - 3.1/8497=3, 10555/3.6=3...(7) HG LEU 109 - HA THR 74 OK 12 99 - 12 - 7045/3.0=2, 3.0/2338=1 HB3 LEU 83 - HA VAL 76 OK 12 55 - 22 - 3.1/8497=2, ~9952=2...(12) HB3 LEU 109 - HA THR 74 OK 11 77 - 14 - 7045/3.0=2, 1.8/2338=2...(4) HB3 LYS 84 - HA VAL 76 OK 10 83 - 13 - 9958/3.2=1, ~2399=1...(5) HD2 LYS 88 - HA VAL 76 poor 10 84 - 12 - 3467/3.6=2, 9957/3.0=2...(4) HD3 LYS 88 - HA VAL 76 poor 10 84 - 12 - 3467/3.6=2, 9957/3.0=2...(4) HG LEU 109 - HA VAL 76 poor 9 81 - 11 - 3026/3.6=2, 9958/3.2=1...(4) HB3 LYS 84 - HA THR 74 lone 9 100 - 9 - 7045/3.0=2, ~7044=1 HB3 LEU 109 - HA VAL 76 poor 8 58 - 14 - 3018/3.6=3, 1.8/2338=1...(5) HD2 LYS 88 - HA THR 74 lone 6 100 - 6 - HD3 LYS 88 - HA THR 74 lone 6 100 - 6 - HB3 LYS 58 - HA THR 74 lone 4 81 - 5 - 3.7/9560=1 HB3 LYS 58 - HA VAL 76 lone 3 61 - 5 - 3.7/9560=1 Peak 8499 from cnoeabs.peaks (1.51, 4.23, 68.56 ppm; 4.99 A): 6 out of 12 assignments used, quality = 0.86: QB ALA 73 + HB THR 74 OK 69 93 - 75 - 3.6/2340=26, 9892/3.0=15...(16) HG2 PRO 43 + HB THR 74 OK 19 84 - 23 - 2.3/2341=4, ~8497=3...(13) HG LEU 12 + HB THR 74 OK 19 90 - 22 - 7045/4.0=4, ~8074=3...(7) HB3 LEU 51 + HB THR 74 OK 12 90 - 14 - 4.0/6615=2, ~9405=2...(5) HG LEU 109 + HB THR 74 OK 11 79 - 14 - 7045/4.0=2, 8498/3.0=1, ~2338=1 HB2 LEU 109 + HB THR 74 OK 11 79 - 14 - 4.2/8486=3, 1.8/3012=1 HB3 LYS 84 - HB THR 74 lone 9 98 - 9 - 7045/4.0=2 HD3 LYS 88 - HB THR 74 lone 7 96 - 7 - HD2 LYS 88 - HB THR 74 lone 7 96 - 7 - QB ALA 45 - HB THR 74 lone 4 61 - 6 - 8295=2 HD3 LYS 13 - HB THR 74 lone 3 81 - 4 - HD2 LYS 13 - HB THR 74 lone 3 81 - 4 - Peak 8500 from cnoeabs.peaks (0.70, 0.94, 21.61 ppm; 2.98 A): 4 out of 6 assignments used, quality = 0.57: QG2 VAL 21 + QG1 VAL 76 OK 34 100 - 35 - 8121=11, 592/2.1=7...(8) QD1 ILE 28 + QG1 VAL 76 OK 16 91 - 17 - 788=3, 2.1/772=2...(5) QD1 ILE 28 + QG2 THR 74 OK 13 77 - 16 - 788=3, 2.1/772=2...(7) QG2 VAL 21 + QG2 THR 74 OK 10 89 - 11 - 8121=4, 2.1/2415=2, 594/4.0=1 QG2 VAL 29 - QG1 VAL 76 lone 5 90 - 6 - 4.0/6371=1 QG2 VAL 29 - QG2 THR 74 lone 4 76 - 5 - 4.0/6371=1 Peak 8501 from cnoeabs.peaks (9.51, 1.52, 17.64 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.84: HE1 TRP 48 + QB ALA 73 OK 84 100 - 84 - 2.6/8478=33, 9345=23...(17) Peak 8502 from cnoeabs.peaks (9.51, 3.54, 66.69 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.94: HE1 TRP 48 + HA THR 74 OK 91 100 - 91 - 8657/3.0=35, 8501/4.4=29...(24) HE1 TRP 48 + HA VAL 76 OK 31 84 - 37 - 9919/3.2=10, 2.6/9914=7...(11) Peak 8503 from cnoeabs.peaks (0.86, 0.29, 21.33 ppm; 2.85 A): 10 out of 34 assignments used, quality = 0.92: QD1 LEU 12 + QG2 VAL 76 OK 52 96 - 55 - 2.1/8072=21, 8071=9...(16) QG2 VAL 102 + QG2 VAL 76 OK 41 88 - 47 - 2.1/8505=21, 10211=17...(7) QD2 LEU 17 + QG2 VAL 76 OK 19 93 - 21 - 10211=7, 10212/8072=2...(4) HD2 LYS 98 + QG2 VAL 76 OK 16 100 - 16 - 3.0/8505=5, 3.0/9955=2 QD1 LEU 51 + QG2 VAL 76 OK 15 100 - 15 - 8071=2, 2.1/9955=2...(4) QD1 LEU 51 + QD2 LEU 55 OK 15 62 - 24 - 8071=5, ~8324=2...(9) QD1 LEU 17 + QG2 VAL 76 OK 14 84 - 17 - 2.1/10211=5, 390/2.1=1...(4) QG2 VAL 25 + QD2 LEU 55 OK 14 57 - 24 - 8071=6, 2.1/8947=4...(8) HG LEU 15 + QD2 LEU 55 OK 13 52 - 24 - 2.1/8351=3, 394/2.1=3...(12) QG2 VAL 25 + QG2 VAL 76 OK 12 96 - 12 - 8071=2, 2.1/8947=1, 231/8072=1 QG2 ILE 11 - QG2 VAL 76 lone 9 99 - 9 - 8055/2.1=2 HG LEU 15 - QG2 VAL 76 lone 9 91 - 9 - QG2 ILE 67 - QD2 LEU 55 poor 8 32 - 27 - ~8426=3, ~8429=3...(9) QG1 VAL 69 - QD2 LEU 55 poor 8 41 - 20 - 8451/2.1=7, ~8450=3...(4) QG2 ILE 11 - QD2 LEU 55 poor 8 60 - 13 - 167/3.1=1 QD1 LEU 12 - QD2 LEU 55 poor 8 56 - 13 - 2.1/8072=3, 8071=3...(4) HB2 LYS 84 - QG2 VAL 76 lone 7 87 - 8 - 3.0/9960=1, 4.0/11256=1 QG1 VAL 103 - QG2 VAL 76 lone 6 99 - 6 - 3.9/2411=2 QD1 LEU 109 - QG2 VAL 76 lone 6 91 - 7 - 3042/4.2=1 HD2 LYS 98 - QD2 LEU 55 lone 6 62 - 9 - 3.0/8505=1 QG2 VAL 103 - QG2 VAL 76 lone 4 71 - 6 - 3.9/2411=2, 10226/8505=1 QG1 VAL 69 - QG2 VAL 76 lone 4 77 - 5 - QG2 VAL 102 - QD2 LEU 55 lone 3 49 - 7 - 2.1/8505=2, 10211=2 QD2 LEU 17 - QD2 LEU 55 lone 3 54 - 6 - 10211=2 QD1 LEU 17 - QD2 LEU 55 lone 2 46 - 5 - 2.1/10211=1 QG1 VAL 103 - QD2 LEU 55 lone 2 61 - 4 - QG1 VAL 6 - QG2 VAL 76 lone 2 93 - 2 - QD1 LEU 109 - QD2 LEU 55 lone 2 52 - 4 - QG2 VAL 6 - QG2 VAL 76 lone 2 87 - 2 - QG2 ILE 67 - QG2 VAL 76 lone 2 61 - 3 - HB2 LYS 84 - QD2 LEU 55 lone 1 48 - 3 - QG2 VAL 103 - QD2 LEU 55 lone 1 38 - 3 - QG1 VAL 6 - QD2 LEU 55 lone 1 54 - 2 - QG2 VAL 6 - QD2 LEU 55 lone 1 48 - 2 - Peak 8504 from cnoeabs.peaks (0.63, 0.29, 21.33 ppm; 3.12 A): 3 out of 6 assignments used, quality = 0.81: QD2 LEU 12 + QG2 VAL 76 OK 75 100 - 75 - 8072=38, 9952/2.1=17...(20) QD1 LEU 83 + QG2 VAL 76 OK 15 71 - 21 - 9952/2.1=5, 4.7/11257=2...(5) QD2 LEU 12 + QD2 LEU 55 OK 12 62 - 19 - 8072=6, 8777/2.1=2, 2.1/8071=2 QD1 ILE 90 - QG2 VAL 76 lone 6 84 - 7 - 3.2/8141=1, 9952/2.1=1 QD1 ILE 90 - QD2 LEU 55 lone 2 46 - 5 - QD1 LEU 83 - QD2 LEU 55 lone 2 38 - 5 - Peak 8505 from cnoeabs.peaks (0.22, 0.29, 21.33 ppm; 2.40 A): 0 out of 6 assignments used, low quality = 0.25: QG1 VAL 102 - QG2 VAL 76 OK 25 100 - 25 - 2.1/10211=9, 10710/2.1=3...(7) HG2 LYS 98 - QG2 VAL 76 poor 8 75 - 11 - 1.8/9955=2, 4.8/11255=1 QB ALA 24 - QG2 VAL 76 lone 3 90 - 3 - 8073/8072=1 QG1 VAL 102 - QD2 LEU 55 lone 2 62 - 4 - 2.1/10211=1 QB ALA 24 - QD2 LEU 55 lone 2 51 - 4 - HG2 LYS 98 - QD2 LEU 55 lone 2 40 - 4 - Peak 8506 from cnoeabs.peaks (6.70, 0.58, 13.39 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.63: HD1 TRP 48 + QD1 ILE 77 OK 63 100 - 64 - 9324=23, 3.9/8509=14...(15) HE22 GLN 27 - QD1 ILE 77 lone 5 100 - 5 - HE21 GLN 89 - QD1 ILE 77 lone 1 59 - 2 - Peak 8507 from cnoeabs.peaks (3.56, 0.58, 13.39 ppm; 3.47 A): 5 out of 7 assignments used, quality = 0.92: HA TRP 48 + QD1 ILE 77 OK 59 88 - 67 - 9319=14, 3.0/8509=14...(16) HA THR 74 + QD1 ILE 77 OK 48 98 - 49 - 8497=11, 9907/3.2=10...(14) HA VAL 76 + QD1 ILE 77 OK 35 61 - 56 - 8497=10, 3.6/7099=10...(15) HD2 PRO 43 + QD1 ILE 77 OK 32 79 - 41 - 3.0/1228=5, 2.3/2464=5...(20) HA ILE 67 + QD1 ILE 77 OK 13 100 - 13 - HA GLU 56 - QD1 ILE 77 lone 8 98 - 8 - HB3 TRP 60 - QD1 ILE 77 lone 3 94 - 4 - Peak 8508 from cnoeabs.peaks (3.16, 0.58, 13.39 ppm; 4.09 A): 3 out of 8 assignments used, quality = 0.78: HA LYS 52 + QD1 ILE 77 OK 49 100 - 50 - 3.0/10789=10, 3.0/2466=7...(18) HB3 TRP 42 + QD1 ILE 77 OK 33 99 - 34 - 10781/3.2=7, ~10781=6...(11) HB2 TRP 42 + QD1 ILE 77 OK 33 99 - 34 - 10781/3.2=7, ~10781=6...(11) HB3 ASP 46 - QD1 ILE 77 lone 6 100 - 6 - 8308/8304=2 HB2 TRP 16 - QD1 ILE 77 lone 5 87 - 6 - 1.8/9978=1 HB3 ASN 85 - QD1 ILE 77 lone 3 82 - 4 - HB2 HIS 59 - QD1 ILE 77 lone 2 92 - 2 - HB3 HIS 59 - QD1 ILE 77 lone 2 90 - 2 - Peak 8509 from cnoeabs.peaks (2.78, 0.58, 13.39 ppm; 3.63 A): 3 out of 8 assignments used, quality = 0.81: HB2 TRP 48 + QD1 ILE 77 OK 70 100 - 70 - 9321=20, 3.9/8506=18...(16) HE3 LYS 52 + QD1 ILE 77 OK 24 87 - 28 - 3.8/9977=5, 4.7/10789=5...(8) HD2 ARG 66 + QD1 ILE 77 OK 19 96 - 19 - 3.4/8513=3, 3.4/2467=2...(4) HE3 LYS 84 - QD1 ILE 77 lone 8 94 - 9 - 6.0/9978=1 HB2 ASN 108 - QD1 ILE 77 lone 4 100 - 4 - 4.2/9968=2 HG2 GLN 81 - QD1 ILE 77 lone 2 100 - 2 - HB2 ASP 18 - QD1 ILE 77 lone 1 70 - 1 - HB3 ASP 18 - QD1 ILE 77 lone 1 63 - 1 - Peak 8511 from cnoeabs.peaks (0.31, 3.40, 66.01 ppm; 3.64 A): 3 out of 4 assignments used, quality = 0.93: QG1 VAL 21 + HA ILE 77 OK 76 100 - 76 - 8118=30, 8865/3.2=23...(14) QG2 VAL 76 + HA ILE 77 OK 61 98 - 63 - 7092/3.0=13, 9972/3.2=8...(19) QD2 LEU 55 + HA ILE 77 OK 25 87 - 29 - 9976/3.9=4, 9972/3.2=4...(8) QG2 ILE 61 - HA ILE 77 lone 6 75 - 7 - 9976/3.9=1 Peak 8512 from cnoeabs.peaks (0.77, 0.58, 13.39 ppm; 2.77 A): 7 out of 12 assignments used, quality = 0.84: QD1 ILE 23 + QD1 ILE 77 OK 38 94 - 40 - 8546=11, 8936/3.2=7...(12) HG2 LYS 52 + QD1 ILE 77 OK 26 91 - 29 - 2.9/10789=5, 3.8/8508=4...(8) QG2 ILE 23 + QD1 ILE 77 OK 22 75 - 29 - 3.3/8546=5, 8140/2.1=3...(11) HB3 LEU 55 + QD1 ILE 77 OK 20 100 - 20 - 3.1/9976=3, 1.8/2467=2...(5) QD1 ILE 11 + QD1 ILE 77 OK 19 100 - 19 - 8546=5, 8936/3.2=3...(5) QD2 LEU 109 + QD1 ILE 77 OK 19 94 - 20 - 2.1/10788=2, 3.1/2464=2...(6) QD2 LEU 36 + QD1 ILE 77 OK 17 94 - 18 - 2.1/2467=2, 3.1/8513=2...(4) QG2 VAL 69 - QD1 ILE 77 lone 10 100 - 10 - 11169/2.1=2, 4.2/9968=1 QG2 ILE 28 - QD1 ILE 77 lone 6 99 - 6 - QD1 ILE 67 - QD1 ILE 77 lone 5 79 - 6 - QG2 ILE 90 - QD1 ILE 77 lone 3 99 - 3 - QG1 VAL 29 - QD1 ILE 77 lone 3 92 - 3 - Peak 8513 from cnoeabs.peaks (1.73, 0.58, 13.39 ppm; 4.72 A): 5 out of 8 assignments used, quality = 0.95: HG12 ILE 23 + QD1 ILE 77 OK 68 100 - 68 - ~8936=16, 2.1/8546=12...(17) HG LEU 55 + QD1 ILE 77 OK 48 95 - 50 - 2.1/9976=9, 3.0/8512=5...(20) HB3 LEU 36 + QD1 ILE 77 OK 37 92 - 40 - 3.1/8512=4, 1.8/2464=4...(18) HB3 ARG 66 + QD1 ILE 77 OK 32 98 - 33 - 3.4/8509=6, ~2457=4...(10) HB3 LYS 88 + QD1 ILE 77 OK 27 63 - 42 - 1.8/10789=8, 3.0/10075=7...(13) HB VAL 25 - QD1 ILE 77 lone 9 93 - 9 - HB2 GLN 96 - QD1 ILE 77 lone 4 100 - 4 - HB3 PRO 35 - QD1 ILE 77 lone 2 77 - 3 - Peak 8516 from cnoeabs.peaks (-0.34, 4.38, 55.64 ppm; 3.99 A): 0 out of 1 assignment used, low quality = 0.33: QG2 ILE 77 - HA ASN 78 OK 33 97 - 34 - 9981=17, ~2437=6...(7) Peak 8517 from cnoeabs.peaks (6.95, 3.79, 40.05 ppm; 4.55 A): 4 out of 10 assignments used, quality = 0.82: HZ PHE 99 + HB2 PHE 79 OK 66 93 - 71 - 9992/1.8=18, 10849=15...(15) H LEU 17 + HB2 PHE 79 OK 23 79 - 29 - 3.6/2503=9, 9992/1.8=6...(6) HZ3 TRP 48 + HB2 PHE 79 OK 21 98 - 22 - 10840/2.4=5, 9992/1.8=5...(7) HE21 GLN 72 + HB2 PHE 79 OK 12 100 - 12 - 10840/2.4=3, 9992/1.8=3...(5) H ALA 57 - HB2 PHE 79 poor 8 82 - 10 - 10840/2.4=3, 9993/4.1=2...(4) H ILE 61 - HB2 PHE 79 lone 8 91 - 8 - 10840/2.4=3, 9992/1.8=2 HD22 ASN 108 - HB2 PHE 79 lone 7 100 - 7 - 9992/1.8=2, 10840/2.4=2...(4) QE PHE 41 - HB2 PHE 79 lone 5 96 - 5 - 10840/2.4=1 HD2 HIS 7 - HB2 PHE 79 lone 4 100 - 4 - HE22 GLN 19 - HB2 PHE 79 lone 3 96 - 3 - Peak 8518 from cnoeabs.peaks (2.14, 1.31, 17.65 ppm; 3.66 A): 4 out of 7 assignments used, quality = 0.92: HB3 GLU 94 + QB ALA 93 OK 65 99 - 65 - 3.0/10095=21...(11) HG2 GLU 94 + QB ALA 93 OK 62 100 - 62 - 10113=21, 3.7/10095=17...(12) HB3 GLU 54 + QB ALA 93 OK 30 100 - 31 - 9474=5, 7183/3.6=5...(12) HG12 ILE 90 + QB ALA 93 OK 15 100 - 15 - 7183/3.6=4, 2592/4.9=3, 9474=2 HG3 GLU 63 - QB ALA 93 lone 6 75 - 7 - ~10689=1 HG2 GLU 63 - QB ALA 93 lone 5 73 - 7 - ~10689=1 HG2 GLU 110 - QB ALA 93 lone 5 87 - 5 - 3.0/10094=1 Peak 8520 from cnoeabs.peaks (7.42, 3.87, 58.54 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.46: H GLY 97 + HA GLU 94 OK 46 100 - 46 - 10140=40, 10139/4.9=5...(4) HE22 GLN 89 - HA GLU 94 lone 5 99 - 5 - HZ3 TRP 16 - HA GLU 94 lone 2 93 - 2 - HZ2 TRP 60 - HA GLU 94 lone 1 59 - 2 - H VAL 25 - HA GLU 94 lone 1 84 - 1 - Peak 8521 from cnoeabs.peaks (7.30, 3.47, 55.19 ppm; 3.61 A): 4 out of 13 assignments used, quality = 0.65: QE PHE 104 + HA ALA 95 OK 34 98 - 35 - ~11120=8, ~10131=8...(6) QE PHE 79 + HA ALA 95 OK 25 100 - 25 - 10130/2.1=6, ~10838=6...(6) QD PHE 99 + HA ALA 95 OK 20 100 - 20 - 10856/2.1=7, 10732=3...(6) HE3 TRP 80 + HA ALA 95 OK 13 100 - 13 - 10130/2.1=3, 11172=2...(5) HH2 TRP 42 - HA ALA 95 lone 8 88 - 9 - 10130/2.1=2, ~10934=2...(5) HZ2 TRP 48 - HA ALA 95 lone 7 91 - 7 - 2.5/10132=2, 10130/2.1=1 HE3 TRP 48 - HA ALA 95 lone 6 82 - 7 - 4.3/10132=2, 9296=1 H ASN 20 - HA ALA 95 lone 4 98 - 4 - 10130/2.1=2 HE3 TRP 60 - HA ALA 95 lone 3 100 - 3 - 10130/2.1=1 HZ3 TRP 42 - HA ALA 95 lone 3 63 - 5 - ~10130=1, 4.3/2623=1 HE22 GLN 86 - HA ALA 95 lone 2 82 - 3 - 10130/2.1=1 HZ PHE 10 - HA ALA 95 lone 2 91 - 3 - HE22 GLN 81 - HA ALA 95 lone 1 70 - 2 - Peak 8522 from cnoeabs.peaks (0.66, 3.47, 55.19 ppm; 3.71 A): 3 out of 4 assignments used, quality = 0.70: QD1 ILE 90 + HA ALA 95 OK 48 100 - 48 - 10124/2.1=15, 10681=12...(10) QG2 VAL 21 + HA ALA 95 OK 33 71 - 46 - 10124/2.1=13...(8) QD1 ILE 28 + HA ALA 95 OK 12 93 - 13 - 10124/2.1=4, 10121/2.9=3 QD2 LEU 12 - HA ALA 95 lone 4 65 - 6 - 8786/3.6=2 Peak 8523 from cnoeabs.peaks (1.32, 3.47, 55.19 ppm; 4.25 A): 4 out of 7 assignments used, quality = 0.62: HB3 LYS 98 + HA ALA 95 OK 30 99 - 31 - 10154=9, 1.8/10123=8...(5) QB ALA 93 + HA ALA 95 OK 26 99 - 26 - 10099/3.6=14, 10097/2.9=12 HG2 ARG 66 + HA ALA 95 OK 16 79 - 20 - 1.8/10123=5, 2053=4...(6) HG3 LYS 88 + HA ALA 95 OK 11 100 - 11 - 10135/3.6=4, 10679/2.9=4 HG LEU 83 - HA ALA 95 lone 6 75 - 8 - ~10589=2, 5.1/2623=2...(4) HB2 LYS 13 - HA ALA 95 lone 6 98 - 6 - 3.0/10123=1, 3.0/10123=1 HG2 LYS 58 - HA ALA 95 lone 2 59 - 3 - 10135/3.6=1 Peak 8526 from cnoeabs.peaks (0.62, 0.23, 22.37 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.77: QD2 LEU 12 + QG1 VAL 102 OK 77 100 - 77 - 8073=27, 10212/2.1=22...(28) QD1 ILE 77 - QG1 VAL 102 poor 9 68 - 14 - 2.1/8527=3, 5.0/2888=2...(4) QD1 LEU 83 - QG1 VAL 102 lone 8 93 - 9 - 10212/2.1=2, 8504/8505=1 HB2 PRO 43 - QG1 VAL 102 lone 1 63 - 2 - Peak 8527 from cnoeabs.peaks (0.50, 0.23, 22.37 ppm; 3.29 A): 4 out of 5 assignments used, quality = 0.80: QG2 VAL 14 + QG1 VAL 102 OK 50 100 - 50 - 8095=19, 2.1/10853=7...(10) HG3 LYS 98 + QG1 VAL 102 OK 45 81 - 56 - 2730=11, 10303/2.1=7...(18) QD2 LEU 51 + QG1 VAL 102 OK 16 84 - 19 - 10303/2.1=3, 2.1/8772=2 HG12 ILE 77 + QG1 VAL 102 OK 12 100 - 12 - 2.1/8526=3, 4.9/2888=2...(5) HB2 LYS 52 - QG1 VAL 102 poor 10 77 - 12 - 2.9/10710=2, 10303/2.1=2 Peak 8528 from cnoeabs.peaks (1.14, 0.23, 22.37 ppm; 4.40 A): 5 out of 11 assignments used, quality = 0.99: HB2 LYS 98 + QG1 VAL 102 OK 77 99 - 78 - 2700=17, 3.0/8527=14...(27) HD3 LYS 98 + QG1 VAL 102 OK 68 90 - 76 - 3.0/8527=14, 1.8/2740=14...(29) HB VAL 14 + QG1 VAL 102 OK 59 98 - 61 - 2.1/8095=19...(15) HG2 LYS 13 + QG1 VAL 102 OK 58 98 - 59 - 5.0/10219=10, 3.9/8802=9...(18) HG3 LYS 13 + QG1 VAL 102 OK 58 98 - 59 - 5.0/10219=10, 3.9/8802=9...(18) HG LEU 51 - QG1 VAL 102 OK 25 85 - 29 - 2.1/8527=6, 2.1/8772=4...(7) HB2 LEU 51 - QG1 VAL 102 OK 19 73 - 26 - 3.1/8527=5, 3.1/8772=3...(7) HD3 LYS 52 - QG1 VAL 102 OK 17 90 - 19 - 2.9/10710=3, 3.4/8527=3...(4) QD1 LEU 36 - QG1 VAL 102 OK 13 97 - 13 - 9164/2.1=2 HG3 ARG 66 - QG1 VAL 102 lone 10 100 - 10 - QG2 THR 5 - QG1 VAL 102 lone 3 100 - 3 - Peak 8529 from cnoeabs.peaks (0.22, 0.23, 22.37 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 102 + QG1 VAL 102 OK 99 99 - 100 Peak 8530 from cnoeabs.peaks (8.64, 4.39, 61.97 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.85: H PHE 104 + HA VAL 103 OK 85 94 - 91 - 3.6=83, 10235/3.2=13...(10) H GLY 106 - HA VAL 103 lone 2 92 - 2 - H VAL 21 - HA VAL 103 lone 0 63 - 0 - Peak 8531 from cnoeabs.peaks (8.55, 1.87, 32.73 ppm; 3.80 A): 4 out of 5 assignments used, quality = 0.71: H VAL 14 + HB VAL 103 OK 54 100 - 54 - 3.6/10228=19...(11) H ILE 67 + HB VAL 103 OK 20 99 - 20 - 10221/2.1=6, 10234/2.1=4...(7) H GLU 56 + HB VAL 103 OK 11 100 - 11 - 10221/2.1=2, 10234/2.1=2, 6726=1 H ILE 28 + HB VAL 103 OK 11 73 - 15 - 10221/2.1=3, ~8587=2...(6) H ASP 46 - HB VAL 103 poor 8 63 - 13 - 3.0/10228=4, 10221/2.1=2...(5) Peak 8535 from cnoeabs.peaks (0.12, 3.81, 64.55 ppm; 4.24 A): 4 out of 6 assignments used, quality = 0.92: QD1 LEU 15 + HB2 SER 105 OK 68 100 - 68 - 2.1/10251=20, ~10251=14...(15) QD1 LEU 15 + HB3 SER 105 OK 68 100 - 68 - 2.1/10251=20, ~10251=14...(15) QB ALA 22 + HB2 SER 105 OK 12 100 - 12 - 8125/10251=4...(4) QB ALA 22 + HB3 SER 105 OK 12 100 - 12 - 8125/10251=4...(4) QD1 ILE 61 - HB2 SER 105 lone 3 87 - 3 - QD1 ILE 61 - HB3 SER 105 lone 3 87 - 3 - Peak 8537 from cnoeabs.peaks (6.36, 1.15, 23.43 ppm; 4.80 A): 4 out of 4 assignments used, quality = 0.60: QE TYR 39 + HG3 LYS 13 OK 24 100 - 25 - 10739/3.0=6, 11052=6...(6) QE TYR 39 + HG2 LYS 13 OK 24 100 - 25 - 10739/3.0=6, 11052=6...(6) HE21 GLN 50 + HG3 LYS 13 OK 16 95 - 17 - 9393/3.0=5, 9393/3.0=5...(4) HE21 GLN 50 + HG2 LYS 13 OK 16 95 - 17 - 9393/3.0=5, 9393/3.0=5...(4) Peak 8538 from cnoeabs.peaks (0.86, 1.15, 23.43 ppm; 3.13 A): 5 out of 34 assignments used, quality = 0.97: QG1 VAL 103 + HG3 LYS 13 OK 57 100 - 57 - 10232/3.9=8, 2.1/8586=6...(26) QG1 VAL 103 + HG2 LYS 13 OK 57 100 - 57 - 10232/3.9=8, 2.1/8586=6...(26) HD2 LYS 98 + HG3 LYS 13 OK 44 100 - 44 - 2738=5, 2739/3.0=4...(23) HD2 LYS 98 + HG2 LYS 13 OK 44 100 - 44 - 2738=5, 2739/3.0=4...(23) QG2 VAL 103 + HG2 LYS 13 OK 40 75 - 53 - 10230/3.9=6, 2.1/8586=6...(27) QG2 VAL 103 - HG3 LYS 13 OK 40 75 - 53 - 10230/3.9=6, 2.1/8586=6...(27) QG2 ILE 11 - HG2 LYS 13 OK 27 98 - 28 - 8739/4.9=4, 8053/3.0=2...(9) QG2 ILE 11 - HG3 LYS 13 OK 27 98 - 28 - 8739/4.9=4, 8053/3.0=2...(9) QD1 LEU 12 - HG3 LYS 13 OK 26 94 - 28 - 232/4.9=3, 3.8/8789=2...(15) QD1 LEU 12 - HG2 LYS 13 OK 26 94 - 28 - 232/4.9=3, 3.8/8789=2...(15) QG2 VAL 102 - HG3 LYS 13 OK 23 85 - 27 - 2.1/8540=4, ~8797=3...(11) QG2 VAL 102 - HG2 LYS 13 OK 23 85 - 27 - 2.1/8540=4, ~8797=3...(11) QD1 LEU 51 - HG2 LYS 13 OK 20 100 - 20 - 1485/3.0=1, 1485/3.0=1...(6) QD1 LEU 51 - HG3 LYS 13 OK 20 100 - 20 - 1485/3.0=1, 1485/3.0=1...(6) QG2 VAL 25 - HG3 LYS 13 OK 17 95 - 19 - 4.1/8787=4, 3.2/8942=2...(5) QG2 VAL 25 - HG2 LYS 13 OK 17 95 - 19 - 4.1/8787=4, 3.2/8942=2...(5) QD1 LEU 109 - HG3 LYS 13 OK 12 88 - 14 - 3037/3.0=2, 3037/3.0=2 QD1 LEU 109 - HG2 LYS 13 OK 12 88 - 14 - 3037/3.0=2, 3037/3.0=2 QG2 ILE 67 - HG3 LYS 13 poor 8 65 - 12 - 3.1/8428=2, ~8428=1 QG2 ILE 67 - HG2 LYS 13 poor 8 65 - 12 - 3.1/8428=2, ~8428=1 QG1 VAL 6 - HG3 LYS 13 lone 8 91 - 8 - QG1 VAL 6 - HG2 LYS 13 lone 8 91 - 8 - QG1 VAL 69 - HG2 LYS 13 lone 8 81 - 9 - 2.1/10473=1 QG1 VAL 69 - HG3 LYS 13 lone 8 81 - 9 - 2.1/10473=1 QD2 LEU 17 - HG2 LYS 13 lone 7 91 - 8 - 10301/4.9=1 QD2 LEU 17 - HG3 LYS 13 lone 7 91 - 8 - 10301/4.9=1 QG2 VAL 6 - HG3 LYS 13 lone 7 84 - 8 - QG2 VAL 6 - HG2 LYS 13 lone 7 84 - 8 - QD1 LEU 17 - HG2 LYS 13 lone 5 81 - 6 - QD1 LEU 17 - HG3 LYS 13 lone 5 81 - 6 - HG LEU 15 - HG2 LYS 13 lone 4 88 - 4 - HG LEU 15 - HG3 LYS 13 lone 4 88 - 4 - HB2 LYS 84 - HG2 LYS 13 lone 2 84 - 2 - HB2 LYS 84 - HG3 LYS 13 lone 2 84 - 2 - Peak 8539 from cnoeabs.peaks (1.88, 1.15, 23.43 ppm; 3.89 A): 3 out of 22 assignments used, quality = 0.96: HB VAL 103 + HG3 LYS 13 OK 73 99 - 73 - 10228/3.9=18, 8586=13...(21) HB VAL 103 + HG2 LYS 13 OK 73 99 - 73 - 10228/3.9=18, 8586=13...(21) HB3 LEU 12 + HG3 LYS 13 OK 40 96 - 41 - 4.5/285=6, 3.0/8789=5...(14) HB3 LEU 12 - HG2 LYS 13 OK 40 96 - 41 - 4.5/285=6, 3.0/8789=5...(14) HB3 ARG 44 - HG3 LYS 13 OK 11 100 - 11 - 8798/3.0=1, 8798/3.0=1 HB3 ARG 44 - HG2 LYS 13 OK 11 100 - 11 - 8798/3.0=1, 8798/3.0=1 HB2 LEU 17 - HG2 LYS 13 lone 9 93 - 10 - 6113/4.9=2 HB2 LEU 17 - HG3 LYS 13 lone 9 93 - 10 - 6113/4.9=2 HB VAL 76 - HG3 LYS 13 lone 7 73 - 10 - 2.1/10930=2, 6113/4.9=2 HB VAL 76 - HG2 LYS 13 lone 7 73 - 10 - 2.1/10930=2, 6113/4.9=2 HB3 GLN 96 - HG3 LYS 13 lone 5 100 - 5 - 10137/3.0=1 HB3 GLN 96 - HG2 LYS 13 lone 5 100 - 5 - 10137/3.0=1 HG3 GLU 56 - HG2 LYS 13 lone 5 94 - 5 - 8811/5.0=2 HG3 GLU 56 - HG3 LYS 13 lone 5 94 - 5 - 8811/5.0=2 HB2 GLU 56 - HG3 LYS 13 lone 3 71 - 4 - 8811/5.0=2 HB2 GLU 56 - HG2 LYS 13 lone 3 71 - 4 - 8811/5.0=2 HB2 GLU 110 - HG2 LYS 13 lone 3 98 - 3 - HB2 GLU 110 - HG3 LYS 13 lone 3 98 - 3 - HG3 PRO 35 - HG2 LYS 13 lone 3 88 - 3 - 11278/10801=1 HG3 PRO 35 - HG3 LYS 13 lone 3 88 - 3 - 11278/10801=1 HB2 GLN 89 - HG3 LYS 13 lone 2 93 - 2 - HB2 GLN 89 - HG2 LYS 13 lone 2 93 - 2 - Peak 8540 from cnoeabs.peaks (0.19, 1.15, 23.43 ppm; 3.86 A): 4 out of 4 assignments used, quality = 0.96: QB ALA 24 + HG3 LYS 13 OK 69 100 - 69 - 8797/3.0=16, 8802/3.9=13...(15) QB ALA 24 + HG2 LYS 13 OK 69 100 - 69 - 8797/3.0=16, 8802/3.9=13...(15) QG1 VAL 102 + HG3 LYS 13 OK 35 70 - 51 - 8802/3.9=8, 8797/3.0=8...(17) QG1 VAL 102 + HG2 LYS 13 OK 35 70 - 51 - 8802/3.9=8, 8797/3.0=8...(17) Peak 8541 from cnoeabs.peaks (7.31, 2.36, 42.84 ppm; 4.76 A): 6 out of 13 assignments used, quality = 0.82: QD PHE 99 + HB3 LEU 17 OK 38 100 - 39 - 10299/3.0=5, 8844/3.1=4...(17) HE22 GLN 81 + HB3 LEU 17 OK 29 82 - 35 - 8115/1.8=5, ~11145=4...(14) H ASN 20 + HB3 LEU 17 OK 28 100 - 28 - 8115/1.8=9, 8116/3.1=5...(6) QE PHE 104 + HB3 LEU 17 OK 25 100 - 25 - 10299/3.0=4, ~11147=3...(10) HZ2 TRP 48 + HB3 LEU 17 OK 13 97 - 14 - 10299/3.0=2, ~10824=2...(6) HZ PHE 10 + HB3 LEU 17 OK 10 97 - 10 - 10299/3.0=2, 8843/1.8=1...(5) HE3 TRP 48 - HB3 LEU 17 poor 9 70 - 13 - 2.5/10855=2, 6.0/465=1...(7) HE3 TRP 60 - HB3 LEU 17 lone 8 100 - 8 - 10299/3.0=1 QE PHE 79 - HB3 LEU 17 lone 7 100 - 7 - 10299/3.0=1 HE3 TRP 80 - HB3 LEU 17 lone 7 100 - 7 - ~10829=1 HE22 GLN 86 - HB3 LEU 17 lone 4 70 - 5 - HZ3 TRP 42 - HB3 LEU 17 lone 2 77 - 3 - HH2 TRP 42 - HB3 LEU 17 lone 2 77 - 3 - Peak 8542 from cnoeabs.peaks (2.41, 2.74, 41.20 ppm; 3.39 A): 4 out of 20 assignments used, quality = 0.89: HG3 GLN 19 + HB3 ASP 18 OK 42 95 - 45 - 8544=11, 8544/1.8=8...(11) HG3 GLN 19 + HB2 ASP 18 OK 42 95 - 45 - 8544=11, 8544/1.8=8...(11) HG2 GLN 19 + HB3 ASP 18 OK 42 97 - 44 - 1.8/8544=9, 8544=8...(11) HG2 GLN 19 + HB2 ASP 18 OK 42 97 - 44 - 1.8/8544=9, 8544=8...(11) HB3 ASN 20 - HB3 ASP 18 lone 5 65 - 7 - 4.1/8862=3, 3.5/10305=1 HB3 ASN 20 - HB2 ASP 18 lone 5 65 - 7 - 4.1/8862=3, 3.5/10305=1 HG3 GLN 49 - HB3 ASP 18 lone 1 59 - 2 - HG3 GLN 49 - HB2 ASP 18 lone 1 59 - 2 - HE2 LYS 98 - HB3 ASP 18 lone 1 75 - 1 - HG2 GLU 56 - HB3 ASP 18 lone 1 84 - 1 - HE2 LYS 98 - HB2 ASP 18 lone 1 75 - 1 - HG2 GLU 56 - HB2 ASP 18 lone 1 84 - 1 - HB2 PHE 41 - HB3 ASP 18 lone 1 82 - 1 - HB2 PHE 41 - HB2 ASP 18 lone 1 82 - 1 - HE3 LYS 98 - HB3 ASP 18 lone 1 70 - 1 - HE3 LYS 98 - HB2 ASP 18 lone 1 69 - 1 - HG2 GLU 75 - HB3 ASP 18 lone 1 63 - 1 - HG2 GLU 75 - HB2 ASP 18 lone 1 63 - 1 - HG2 GLN 50 - HB3 ASP 18 lone 1 92 - 1 - HG2 GLN 50 - HB2 ASP 18 lone 1 92 - 1 - Peak 8544 from cnoeabs.peaks (2.74, 2.39, 33.69 ppm; 3.58 A): 4 out of 8 assignments used, quality = 0.89: HB3 ASP 18 + HG3 GLN 19 OK 49 100 - 49 - 8542=10, 8542/1.8=9...(11) HB2 ASP 18 + HG3 GLN 19 OK 48 100 - 49 - 8542=10, 8542/1.8=9...(11) HB3 ASP 18 + HG2 GLN 19 OK 36 75 - 48 - 8542=10, 8542/1.8=9...(11) HB2 ASP 18 + HG2 GLN 19 OK 36 75 - 48 - 8542=10, 8542/1.8=9...(11) HB2 ASN 108 - HG3 GLN 19 lone 5 70 - 7 - 10304/3.5=2, 10305/3.5=2 HB2 ASN 108 - HG2 GLN 19 lone 3 45 - 7 - 10304/3.5=2, 10305/3.5=2 HG2 GLN 81 - HG3 GLN 19 lone 3 68 - 4 - HG2 GLN 81 - HG2 GLN 19 lone 2 43 - 4 - Peak 8545 from cnoeabs.peaks (1.85, 2.26, 29.89 ppm; 2.98 A): 3 out of 44 assignments used, quality = 0.95: HB3 GLN 86 + HB2 GLN 86 OK 89 89 - 100 - 1.8=100 HB VAL 76 + HB2 GLU 75 OK 30 78 - 39 - 2400/4.6=8, 9963=4...(17) HB VAL 76 + HB3 GLU 75 OK 30 77 - 39 - 2400/4.6=8, 9963/1.8=4...(17) HB2 GLN 89 - HB2 GLN 19 OK 19 100 - 20 - 3503=3, 3502/1.8=2...(8) HB2 GLN 89 - HB2 GLN 86 OK 19 100 - 19 - 3503=2, 1.8/3512=2...(6) HB3 GLU 110 - HB2 GLN 86 OK 16 85 - 19 - 3345=2, 3344/3.0=2...(7) HB3 LEU 12 - HB2 GLN 86 OK 14 99 - 14 - ~10670=1, 3.1/8076=1 HB VAL 76 - HB2 GLN 86 OK 13 99 - 13 - 9963=2, 3328/3.0=1 HB3 GLN 96 - HB2 GLN 86 OK 13 93 - 14 - 2655=1, 1.8/2645=1 HB3 GLN 86 - HB2 GLU 75 OK 11 65 - 17 - 3345=2, 3.0/3335=2...(4) HB3 GLN 86 - HB3 GLU 75 OK 11 65 - 17 - 3345=2, 3.0/3335=2...(4) HB3 LEU 12 - HB2 GLU 75 OK 10 77 - 13 - 3.1/8076=2, ~8476=1...(4) HB3 LEU 12 - HB3 GLU 75 OK 10 77 - 13 - 3.1/8076=2, ~8476=1...(4) HB2 GLU 110 - HB2 GLN 86 OK 10 63 - 16 - 3053/1.8=2, 1.8/3345=2...(8) HB3 GLN 96 - HB2 GLU 75 poor 8 69 - 11 - 2651/4.6=1 HB3 GLN 96 - HB3 GLU 75 poor 8 68 - 11 - 2651/4.6=1 HB3 GLN 86 - HB2 GLN 19 lone 6 90 - 7 - HB2 LEU 17 - HB2 GLN 19 lone 6 100 - 6 - 8115/4.6=2 HB3 GLN 96 - HB2 GLN 19 lone 6 93 - 6 - 8115/4.6=2 HB2 LEU 17 - HB2 GLN 86 lone 5 100 - 5 - HB2 GLN 89 - HB2 GLU 75 lone 5 79 - 6 - HB2 GLN 89 - HB3 GLU 75 lone 5 78 - 6 - HB2 LEU 17 - HB2 GLU 75 lone 5 79 - 6 - HB2 LEU 17 - HB3 GLU 75 lone 5 78 - 6 - HB3 GLU 56 - HB2 GLN 86 lone 4 90 - 4 - HB3 GLU 56 - HB2 GLU 75 lone 4 67 - 6 - 1723/3.0=1 HB3 GLU 56 - HB3 GLU 75 lone 4 66 - 6 - 1723/3.0=1 HB3 LEU 12 - HB2 GLN 19 lone 3 99 - 3 - HB VAL 76 - HB2 GLN 19 lone 2 99 - 2 - HB3 ARG 44 - HB2 GLN 19 lone 2 75 - 3 - HB3 GLU 56 - HB2 GLN 19 lone 2 91 - 2 - HB VAL 103 - HB2 GLN 86 lone 2 95 - 2 - HB3 GLU 110 - HB2 GLU 75 lone 1 61 - 2 - HB3 GLU 110 - HB3 GLU 75 lone 1 61 - 2 - HB VAL 103 - HB2 GLU 75 lone 1 72 - 1 - HB VAL 103 - HB3 GLU 75 lone 1 71 - 1 - HB3 ARG 44 - HB2 GLN 86 lone 1 75 - 1 - HB VAL 103 - HB2 GLN 19 lone 1 96 - 1 - HB3 GLU 110 - HB2 GLN 19 lone 1 85 - 1 - HB3 ARG 44 - HB2 GLU 75 lone 1 53 - 1 - HB3 ARG 44 - HB3 GLU 75 lone 1 52 - 1 - HB2 GLU 110 - HB2 GLU 75 lone 0 43 - 1 - HB2 GLU 110 - HB3 GLU 75 lone 0 43 - 1 - HB2 GLU 110 - HB2 GLN 19 lone 0 63 - 1 - Peak 8546 from cnoeabs.peaks (0.60, 0.75, 13.70 ppm; 2.69 A): 6 out of 10 assignments used, quality = 0.81: QD1 ILE 77 + QD1 ILE 23 OK 38 96 - 39 - 8512=8, 3.2/8936=7...(13) QD1 LEU 83 + QD1 ILE 23 OK 34 100 - 34 - 10569=5, 2.1/10570=4...(15) QD2 LEU 83 + QD1 ILE 23 OK 19 61 - 30 - 2.1/10569=4, 10570=3...(14) QD2 LEU 12 + QD1 ILE 11 OK 18 74 - 24 - 3.1/10311=3, 2.1/8057=2...(10) QD1 ILE 77 + QD1 ILE 11 OK 17 89 - 19 - 8512=4, 3.2/8936=3...(5) QD2 LEU 12 + QD1 ILE 23 OK 17 82 - 20 - 8930/3.2=3, 2.1/8057=2...(6) QD1 LEU 83 - QD1 ILE 11 lone 7 95 - 7 - 10569=1 HB2 PRO 43 - QD1 ILE 23 lone 3 95 - 4 - HB2 PRO 43 - QD1 ILE 11 lone 3 88 - 4 - QD2 LEU 83 - QD1 ILE 11 lone 3 55 - 5 - 2.1/10569=1 Peak 8547 from cnoeabs.peaks (9.29, 5.31, 52.61 ppm; 3.88 A): 3 out of 3 assignments used, quality = 0.76: H LEU 36 + HA ASP 26 OK 69 97 - 71 - 9152=23, 3.6/10941=16...(11) H PHE 41 + HA ASP 26 OK 12 95 - 12 - 3.6/8549=2, 4.6/9152=2 H TRP 42 + HA ASP 26 OK 12 99 - 12 - 9152=4, 6447/9179=1 Peak 8549 from cnoeabs.peaks (5.05, 5.31, 52.61 ppm; 3.64 A): 4 out of 4 assignments used, quality = 0.94: HA GLN 27 + HA ASP 26 OK 71 93 - 77 - 2.9/6322=23, 9003=19...(26) HA PRO 35 + HA ASP 26 OK 64 100 - 65 - 10941=26, 3.6/8547=17...(11) HA LEU 17 + HA ASP 26 OK 26 100 - 26 - 9003=4, 6325/3.6=3...(10) HA PHE 40 + HA ASP 26 OK 16 94 - 17 - 3.6/8547=3, 6325/3.6=2...(4) Peak 8551 from cnoeabs.peaks (1.04, 0.68, 12.63 ppm; 2.88 A): 5 out of 8 assignments used, quality = 0.93: HG12 ILE 11 + QD1 ILE 28 OK 67 99 - 68 - 8763=14, 1.8/8764=13...(23) QG2 THR 33 + QD1 ILE 28 OK 62 92 - 67 - 9104=24, 9105/2.1=16...(17) HG12 ILE 11 + QD1 ILE 90 OK 25 61 - 42 - 8763=10, 1.8/8764=8...(11) QG2 THR 33 + QD1 ILE 90 OK 12 54 - 23 - 9104=6, 2.1/9103=3...(6) HB3 GLN 50 + QD1 ILE 28 OK 11 100 - 11 - 165/8762=1, 1414/3.2=1 QG2 THR 37 - QD1 ILE 28 lone 2 57 - 4 - HB3 GLN 50 - QD1 ILE 90 lone 2 63 - 3 - QG2 THR 37 - QD1 ILE 90 lone 2 30 - 5 - 9189/2.1=1 Peak 8552 from cnoeabs.peaks (1.41, 0.68, 12.63 ppm; 3.21 A): 6 out of 22 assignments used, quality = 0.94: HG13 ILE 11 + QD1 ILE 28 OK 77 99 - 78 - 8764=20, 1.8/8763=16...(28) HB3 LYS 52 + QD1 ILE 28 OK 35 93 - 38 - 2.9/788=4, 3.4/787=3...(20) HG13 ILE 11 + QD1 ILE 90 OK 32 62 - 52 - 8764=13, 1.8/8763=11...(14) HG LEU 70 + QD1 ILE 28 OK 22 98 - 23 - 4.3/10329=3, 5.0/790=2...(7) QB ALA 47 + QD1 ILE 28 OK 19 98 - 19 - 8305/2.1=4, 8306/8763=2...(6) HG LEU 70 + QD1 ILE 90 OK 13 60 - 22 - 2225/2.1=2, 9473/2.1=1...(9) HG2 LYS 31 - QD1 ILE 28 lone 7 99 - 7 - QB ALA 47 - QD1 ILE 90 lone 5 60 - 9 - 8306/8763=2, 9284/4.9=1 HG2 LYS 31 - QD1 ILE 90 lone 5 62 - 8 - HB3 LYS 52 - QD1 ILE 90 lone 5 55 - 8 - HG LEU 17 - QD1 ILE 28 lone 4 75 - 5 - QB ALA 57 - QD1 ILE 28 lone 4 82 - 4 - 9543/2.1=1 HB2 LYS 88 - QD1 ILE 28 lone 3 88 - 4 - QB ALA 64 - QD1 ILE 90 poor 3 31 - 10 - QB ALA 64 - QD1 ILE 28 lone 3 59 - 5 - HB2 LYS 88 - QD1 ILE 90 lone 2 51 - 4 - 10823/4.9=1 QB ALA 57 - QD1 ILE 90 lone 2 46 - 4 - HG LEU 17 - QD1 ILE 90 lone 2 41 - 4 - HG3 LYS 84 - QD1 ILE 28 lone 1 59 - 1 - HG3 LYS 84 - QD1 ILE 90 lone 1 31 - 2 - QB ALA 3 - QD1 ILE 28 lone 1 79 - 1 - QB ALA 3 - QD1 ILE 90 lone 0 44 - 1 - Peak 8554 from cnoeabs.peaks (8.52, 0.72, 20.00 ppm; 4.14 A): 3 out of 6 assignments used, quality = 0.86: H ILE 28 + QG2 VAL 29 OK 67 100 - 67 - 4.7/803=16, 3.6/9073=11...(19) H SER 9 + QG2 VAL 29 OK 51 95 - 54 - 4.1/8030=17, 4.2/8689=12...(11) H ILE 67 + QG2 VAL 29 OK 17 96 - 18 - 6366/4.0=4, 6881/2.1=3...(4) H VAL 14 - QG2 VAL 29 poor 10 92 - 10 - 10803/8186=2, 6366/4.0=2 H GLU 56 - QG2 VAL 29 poor 9 91 - 10 - 6366/4.0=2, 6724/2.1=1 H ASP 46 - QG2 VAL 29 lone 6 99 - 6 - 6366/4.0=1 Peak 8556 from cnoeabs.peaks (8.51, 1.02, 21.57 ppm; 4.10 A): 2 out of 8 assignments used, quality = 0.82: H ILE 28 + QG2 THR 33 OK 77 98 - 78 - 3.0/8221=17, 4.8/9105=15...(17) H SER 9 + QG2 THR 33 OK 25 100 - 25 - 2.9/8222=7, 4.6/11214=4...(7) H ILE 67 - QG2 THR 33 poor 10 71 - 14 - 5.1/9105=2, 767/9105=2 H VAL 14 - QG2 THR 33 poor 7 63 - 12 - 10803/3.2=3, 767/9105=1 H GLU 56 - QG2 THR 33 lone 5 61 - 8 - H ASP 46 - QG2 THR 33 lone 5 100 - 5 - H THR 74 - QG2 THR 33 lone 2 73 - 2 - H HIS 7 - QG2 THR 33 lone 1 73 - 1 - Peak 8557 from cnoeabs.peaks (2.05, 3.65, 64.80 ppm; 4.01 A): 3 out of 6 assignments used, quality = 0.94: HG2 PRO 35 + HB3 SER 34 OK 86 97 - 89 - 10944/3.0=24, ~10945=17...(19) HG2 GLN 27 + HB3 SER 34 OK 52 88 - 59 - 9122/1.8=10, 4.9/9115=9...(15) HG3 GLN 50 + HB3 SER 34 OK 11 100 - 11 - 1431/4.9=3, 10349/4.0=2...(4) QE MET 92 - HB3 SER 34 lone 9 98 - 9 - 10349/4.0=2, 9122/1.8=1 HB2 GLN 49 - HB3 SER 34 lone 5 99 - 5 - HB2 TYR 39 - HB3 SER 34 lone 2 96 - 2 - Peak 8559 from cnoeabs.peaks (1.95, 1.57, 27.00 ppm; 4.77 A): 4 out of 57 assignments used, quality = 0.96: HB2 GLN 27 + HG LEU 36 OK 70 93 - 75 - 8253/2.1=11, ~8254=9...(22) HB3 GLN 27 + HG LEU 36 OK 67 90 - 75 - 8253/2.1=10, ~8254=9...(22) HG13 ILE 90 + HG LEU 36 OK 43 100 - 43 - 8253/2.1=4, 9169/2.1=4...(23) HB ILE 90 + HG LEU 36 OK 38 75 - 51 - 8253/2.1=5, 9169/2.1=4...(24) HB3 LEU 70 - HG LEU 36 OK 32 100 - 32 - 9169/2.1=3, 8253/2.1=3...(15) HB3 GLU 63 - HG LEU 36 OK 32 98 - 32 - ~9163=3, ~9164=3...(16) HB VAL 69 - HG LEU 36 OK 31 96 - 32 - ~10473=4, 9169/2.1=4...(15) HB2 LYS 31 - HG LEU 36 OK 27 88 - 30 - ~9095=4, ~10873=4...(10) HB VAL 69 - HG LEU 12 OK 24 42 - 57 - ~9814=12, ~9811=9...(16) HB2 GLN 72 - HG LEU 12 OK 20 25 - 80 - ~9881=17, ~8780=15...(23) HG13 ILE 90 - HG LEU 12 OK 20 48 - 41 - ~207=5, ~215=4, ~8075=3...(22) HB ILE 90 - HG LEU 12 OK 15 30 - 50 - 3543/3.7=5, 3548/2.1=4...(29) HB2 GLU 54 - HG LEU 36 OK 13 100 - 13 - 4.6/7112=2, 9192/8262=2...(7) HG3 PRO 43 - HG LEU 36 poor 9 77 - 12 - ~10442=1 HB3 LEU 70 - HG LEU 12 poor 9 47 - 19 - ~10428=4, 2.9/2203=2...(5) HB2 GLN 27 - HG LEU 12 poor 9 40 - 22 - ~8075=2, 8075/2.1=2...(11) HB3 GLN 27 - HG LEU 12 poor 8 38 - 22 - ~8075=2, 8075/2.1=2...(11) HB3 GLU 101 - HG LEU 12 poor 8 46 - 18 - ~10204=3, ~10205=2...(8) HG2 PRO 100 - HG LEU 36 lone 7 100 - 7 - HG3 PRO 100 - HG LEU 36 lone 7 100 - 7 - HB3 GLN 89 - HG LEU 12 poor 7 48 - 14 - 3510/3.0=1, ~236=1...(4) HB2 GLU 54 - HG LEU 12 poor 7 48 - 14 - ~8344=2, ~8346=1...(4) HB VAL 69 - HG LEU 109 poor 6 52 - 12 - 2.1/8449=2, ~8449=1, ~3040=1 HB2 GLU 94 - HG LEU 36 lone 6 87 - 7 - HB3 LEU 70 - HG LEU 109 lone 6 58 - 10 - 2.9/2203=1, ~8468=1 HB3 GLN 89 - HG LEU 36 lone 4 100 - 4 - HB2 GLU 54 - HG LEU 109 lone 4 59 - 7 - ~8344=1 HG13 ILE 90 - HG LEU 109 lone 4 59 - 6 - HB3 GLU 101 - HG LEU 36 lone 3 99 - 3 - HB3 PRO 100 - HG LEU 36 lone 3 59 - 6 - HB2 GLN 27 - HG LEU 109 lone 3 50 - 7 - HG3 PRO 43 - HG LEU 109 lone 3 38 - 8 - HB3 GLN 27 - HG LEU 109 lone 3 47 - 7 - HG3 PRO 100 - HG LEU 12 lone 3 47 - 6 - HG2 PRO 100 - HG LEU 12 lone 3 47 - 6 - HB2 GLN 72 - HG LEU 36 lone 3 65 - 4 - HB ILE 90 - HG LEU 109 lone 3 37 - 7 - HB2 GLN 72 - HG LEU 109 lone 3 32 - 8 - 4.6/7035=1, ~9861=1 HB2 GLU 94 - HG LEU 12 lone 2 36 - 7 - HB VAL 6 - HG LEU 109 lone 2 29 - 7 - 52/5.0=1 HB3 GLU 63 - HG LEU 12 lone 2 44 - 5 - HB3 GLN 19 - HG LEU 12 lone 2 36 - 5 - HB3 GLU 101 - HG LEU 109 lone 2 57 - 3 - HB3 GLN 19 - HG LEU 36 lone 2 87 - 2 - HB VAL 6 - HG LEU 36 lone 2 61 - 3 - HB2 LYS 31 - HG LEU 12 lone 2 37 - 5 - HB3 GLU 63 - HG LEU 109 lone 2 55 - 3 - HB3 GLN 89 - HG LEU 109 lone 2 59 - 3 - HB3 PRO 100 - HG LEU 12 lone 2 22 - 7 - HB VAL 6 - HG LEU 12 lone 1 23 - 6 - HB2 LYS 31 - HG LEU 109 lone 1 46 - 3 - HB2 GLU 94 - HG LEU 109 lone 1 45 - 2 - HG3 PRO 100 - HG LEU 109 lone 1 58 - 2 - HG2 PRO 100 - HG LEU 109 lone 1 58 - 2 - HB3 GLN 19 - HG LEU 109 lone 1 45 - 1 - HG3 PRO 43 - HG LEU 12 lone 1 31 - 2 - HB3 PRO 100 - HG LEU 109 lone 0 28 - 2 - Peak 8560 from cnoeabs.peaks (2.87, 1.57, 27.00 ppm; 5.00 A): 2 out of 21 assignments used, quality = 0.96: HE2 LYS 58 + HG LEU 36 OK 92 100 - 93 - 8243/2.1=23, ~8242=20...(29) HD3 ARG 66 + HG LEU 36 OK 46 63 - 73 - 8243/2.1=12, 5.8/1048=5...(35) HE2 LYS 88 - HG LEU 36 OK 25 98 - 26 - 8243/2.1=5, 9166/2.1=5...(6) HE3 LYS 88 - HG LEU 36 OK 24 96 - 25 - 8243/2.1=5, 9166/2.1=4...(5) HE2 LYS 58 - HG LEU 109 OK 14 58 - 24 - 1.8/9167=3, 3.9/1785=2...(12) HE2 LYS 88 - HG LEU 12 OK 11 45 - 24 - ~205=2, ~237=2, ~10088=2...(13) HE3 LYS 88 - HG LEU 12 OK 10 42 - 24 - ~205=2, ~237=2, ~10088=2...(13) HB2 ASN 78 - HG LEU 36 lone 7 87 - 8 - 9166/2.1=2, 8243/2.1=1 HB3 ASN 78 - HG LEU 36 lone 5 68 - 7 - ~9166=1, 4.1/7112=1 HE2 LYS 88 - HG LEU 109 lone 5 55 - 8 - HE3 LYS 88 - HG LEU 109 lone 4 52 - 8 - HE2 LYS 58 - HG LEU 12 lone 4 48 - 8 - HB2 ASN 78 - HG LEU 109 lone 2 45 - 4 - 2484/5.0=1 HD3 ARG 66 - HG LEU 109 lone 2 30 - 6 - HB2 ASN 85 - HG LEU 36 lone 2 73 - 2 - HD3 ARG 66 - HG LEU 12 lone 1 24 - 5 - HB3 ASN 78 - HG LEU 109 lone 1 33 - 3 - HB2 ASN 78 - HG LEU 12 lone 1 36 - 2 - HB2 ASN 85 - HG LEU 109 lone 1 36 - 2 - HB2 ASN 85 - HG LEU 12 lone 1 29 - 2 - HB3 ASN 78 - HG LEU 12 lone 1 26 - 2 - Peak 8563 from cnoeabs.peaks (6.83, 3.86, 49.50 ppm; 4.70 A): 2 out of 6 assignments used, quality = 0.66: HZ2 TRP 80 + HD3 PRO 43 OK 58 95 - 61 - 11130/1.8=17, ~9247=16...(10) HD1 TRP 42 + HD3 PRO 43 OK 21 100 - 21 - 10713/1.8=12...(3) HZ PHE 41 - HD3 PRO 43 lone 6 100 - 6 - 10782/4.6=2, 11130/1.8=2 HD21 ASN 71 - HD3 PRO 43 lone 3 91 - 4 - 11130/1.8=1 HZ PHE 104 - HD3 PRO 43 lone 3 71 - 4 - 11130/1.8=1 HD21 ASN 87 - HD3 PRO 43 lone 3 100 - 3 - Peak 8564 from cnoeabs.peaks (8.54, 4.04, 58.78 ppm; 4.50 A): 4 out of 6 assignments used, quality = 0.71: H GLU 56 + HA GLU 54 OK 53 100 - 53 - 4.5/6730=20, 6715/3.6=18...(7) H ILE 67 + HA GLU 54 OK 22 100 - 22 - 6708/3.6=7, 6690/3.0=6...(5) H VAL 14 + HA GLU 54 OK 12 100 - 12 - 6708/3.6=3, 6690/3.0=2...(5) H ILE 28 + HA GLU 54 OK 11 87 - 12 - 6708/3.6=2, 4.8/8339=2 H ASP 46 - HA GLU 54 lone 4 79 - 5 - 6690/3.0=1, 6708/3.6=1 H SER 9 - HA GLU 54 lone 3 65 - 5 - 6715/3.6=1, 6713/3.0=1 Peak 8566 from cnoeabs.peaks (-0.13, 0.43, 25.67 ppm; 2.79 A): 2 out of 2 assignments used, quality = 0.94: QD2 LEU 70 + QD1 LEU 70 OK 85 85 - 100 - 2.1=100 QD2 LEU 70 + QD1 LEU 55 OK 63 100 - 64 - 2236=16, 2.1/2228=7...(28) Peak 8571 from cnoeabs.peaks (6.88, 4.19, 51.92 ppm; 5.05 A): 4 out of 10 assignments used, quality = 0.92: H ASP 65 + HA ALA 62 OK 71 100 - 71 - 8386/2.1=26, 9699/3.0=24...(9) H TRP 60 + HA ALA 62 OK 53 100 - 53 - 9699/3.0=15, 8386/2.1=13...(9) QD PHE 41 + HA ALA 62 OK 29 90 - 33 - 9642/3.0=6, 8386/2.1=6...(11) HH2 TRP 80 + HA ALA 62 OK 17 100 - 17 - 9642/3.0=4, 8386/2.1=4...(5) H TRP 60 - HA ALA 57 poor 9 48 - 20 - 10752/4.8=7, 6788/3.0=3...(4) H ASP 65 - HA ALA 57 poor 8 48 - 17 - 10752/4.8=4, 4.6/9692=2...(7) HZ PHE 104 - HA ALA 62 lone 5 91 - 5 - ~9643=1, 8386/2.1=1 QD PHE 41 - HA ALA 57 poor 4 38 - 11 - 10752/4.8=3, 5571/3.0=1, ~6737=1 HH2 TRP 80 - HA ALA 57 lone 3 48 - 6 - 10752/4.8=2, 10908/2.1=1 HZ PHE 104 - HA ALA 57 lone 1 39 - 2 - Peak 8572 from cnoeabs.peaks (1.93, 4.19, 51.92 ppm; 4.31 A): 7 out of 28 assignments used, quality = 0.92: HB3 GLU 63 + HA ALA 62 OK 74 99 - 75 - 4.0/1950=25, 1.8/8573=21...(10) HB2 GLU 56 + HA ALA 57 OK 24 41 - 60 - 6735/3.0=14, ~6736=11...(12) HB2 GLU 54 + HA ALA 57 OK 22 37 - 60 - ~1744=19, ~1622=14...(11) HG13 ILE 90 + HA ALA 62 OK 17 91 - 19 - 6823/3.6=6, 9657/2.1=3...(6) HG3 GLU 56 + HA ALA 57 OK 15 27 - 57 - 6735/3.0=9, ~6736=8...(12) HB3 GLU 63 + HA ALA 57 OK 14 46 - 30 - 1.8/9672=6, 3.0/9670=6...(9) HG3 PRO 35 + HA ALA 62 OK 10 79 - 13 - 6823/3.6=3, 1.8/8573=3...(5) HB3 GLN 89 - HA ALA 62 poor 10 91 - 11 - 3516/3.6=4, 9657/2.1=2...(4) HG3 PRO 43 - HA ALA 62 lone 7 100 - 7 - 2.3/8388=2, 9657/2.1=1, ~8389=1 HB2 GLU 56 - HA ALA 62 lone 7 93 - 8 - 4.3/6739=3, 9657/2.1=1 HG3 PRO 43 - HA ALA 57 poor 6 47 - 13 - 6735/3.0=3, 8357/2.1=2...(6) HB3 GLU 101 - HA ALA 62 lone 6 97 - 6 - 9657/2.1=2, 6823/3.6=1 HB2 GLU 54 - HA ALA 62 lone 6 87 - 7 - 9657/2.1=1, 6823/3.6=1 HB3 LEU 70 - HA ALA 62 lone 6 96 - 6 - 9657/2.1=1, 6823/3.6=1 HG3 PRO 100 - HA ALA 62 lone 4 79 - 6 - 9657/2.1=1 HG2 PRO 100 - HA ALA 62 lone 4 79 - 6 - 9657/2.1=1 HB3 LEU 70 - HA ALA 57 lone 4 43 - 9 - 8357/2.1=2, 6735/3.0=1, ~2209=1 HB2 GLU 110 - HA ALA 57 poor 4 23 - 16 - ~6736=3, 6735/3.0=3...(7) HB VAL 69 - HA ALA 62 lone 3 59 - 6 - 3.0/8388=2, 9657/2.1=1 HB2 GLU 110 - HA ALA 62 lone 3 59 - 5 - 3.0/8573=2, ~9655=1 HG13 ILE 90 - HA ALA 57 lone 3 39 - 8 - 8357/2.1=1 HG3 PRO 35 - HA ALA 57 lone 3 32 - 9 - ~6732=2, ~9537=2...(4) HB3 GLU 101 - HA ALA 57 lone 2 44 - 5 - HG3 GLU 56 - HA ALA 62 lone 2 70 - 3 - HB VAL 69 - HA ALA 57 lone 1 23 - 6 - ~9798=1, ~8460=1, 3.0/8388=1 HB3 GLN 89 - HA ALA 57 lone 1 39 - 2 - HG2 PRO 100 - HA ALA 57 lone 1 32 - 3 - HG3 PRO 100 - HA ALA 57 lone 1 32 - 3 - Peak 8573 from cnoeabs.peaks (2.10, 4.19, 51.92 ppm; 4.24 A): 3 out of 12 assignments used, quality = 0.80: HB2 GLU 63 + HA ALA 62 OK 74 100 - 74 - 4.0/1950=25, 9672=20...(10) HB2 GLU 63 + HA ALA 57 OK 14 48 - 30 - 9672=7, 3.0/9670=5...(10) HG12 ILE 90 + HA ALA 62 OK 10 61 - 17 - 6822/3.6=4, 9672=3...(5) HG2 PRO 35 - HA ALA 62 poor 10 70 - 14 - 6822/3.6=5, 9655/2.1=3...(6) HG3 GLU 110 - HA ALA 62 lone 9 100 - 9 - 6822/3.6=3, 9655/2.1=2 HG2 GLN 27 - HA ALA 62 lone 8 85 - 10 - 6822/3.6=3, 9655/2.1=3 HB2 GLN 49 - HA ALA 62 lone 6 63 - 9 - 9655/2.1=3, ~9652=3, ~9654=2 HG3 GLU 110 - HA ALA 57 lone 4 48 - 9 - ~6736=2, ~6738=2...(4) HG2 PRO 35 - HA ALA 57 lone 2 27 - 9 - ~6732=2, ~9537=2...(4) HG12 ILE 90 - HA ALA 57 lone 2 24 - 7 - HG2 GLN 27 - HA ALA 57 lone 1 36 - 3 - 11088/3.6=1 HB2 GLN 49 - HA ALA 57 lone 0 24 - 2 - Peak 8577 from cnoeabs.peaks (-0.14, 0.78, 22.09 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 70 + QG2 VAL 69 OK 90 100 - 90 - 6950/4.2=22, 9820/2.1=19...(34) Peak 8578 from cnoeabs.peaks (2.69, 3.11, 36.95 ppm; 2.40 A): 1 out of 12 assignments used, quality = 1.00: * HB2 ASN 87 + HB3 ASN 87 OK 100 100 - 100 - 1.8=100 HB2 ASN 87 - HB3 ASN 71 OK 30 98 - 31 - 3380=11, 3.0/3373=3...(13) HE2 LYS 84 - HB3 ASN 87 lone 8 100 - 8 - 3372/3.0=2, 7551/4.3=2...(5) HB2 ASP 82 - HB3 ASN 87 lone 5 98 - 5 - HB2 ASP 82 - HB3 ASN 71 lone 2 94 - 2 - HB3 PHE 10 - HB3 ASN 71 lone 2 69 - 2 - HB2 PHE 40 - HB3 ASN 87 lone 1 79 - 2 - HE2 LYS 84 - HB3 ASN 71 lone 1 98 - 1 - HB3 PHE 10 - HB3 ASN 87 lone 1 73 - 1 - HB3 ASP 65 - HB3 ASN 71 lone 1 56 - 1 - HB2 PHE 40 - HB3 ASN 71 lone 1 75 - 1 - HB3 ASP 65 - HB3 ASN 87 lone 0 59 - 1 - Peak 8580 from cnoeabs.peaks (2.29, 3.81, 55.20 ppm; 5.58 A): 4 out of 16 assignments used, quality = 0.99: HB3 GLN 72 + HA ALA 73 OK 80 99 - 82 - 3.0/10493=22, ~2320=13...(18) HG2 GLN 72 + HA ALA 73 OK 79 100 - 79 - 4.1/10493=19, ~2320=16...(14) HB3 GLU 75 + HA ALA 73 OK 53 94 - 56 - 4.6/2325=26, 4.0/7055=7...(13) HB2 GLU 75 + HA ALA 73 OK 52 93 - 56 - 4.6/2325=26, 4.0/7055=7...(13) HG2 GLN 86 - HA ALA 73 OK 32 100 - 32 - 4.9/10051=5, 5.0/10020=4...(12) HB2 GLN 86 - HA ALA 73 OK 29 87 - 33 - 4.0/10020=5, 4.6/10051=5...(13) HG2 GLN 96 - HA ALA 73 OK 16 87 - 18 - 3.5/2325=4, 4.8/2325=2...(6) HG3 GLU 54 - HA ALA 73 OK 15 81 - 19 - 1652/3.6=4, 9893/2.1=2...(7) HG2 GLU 101 - HA ALA 73 OK 14 100 - 14 - 9893/2.1=2, 7030/3.0=2...(7) HG3 GLU 101 - HA ALA 73 OK 14 100 - 14 - 9893/2.1=2, 7030/3.0=2...(7) HG2 GLN 49 - HA ALA 73 OK 13 99 - 13 - ~9363=4, 7030/3.0=1, 9893/2.1=1 HG3 GLU 94 - HA ALA 73 OK 10 65 - 16 - ~2292=2, ~7028=2...(6) HB3 GLN 49 - HA ALA 73 poor 7 59 - 12 - ~8317=2, 7029/3.0=1 HB2 GLN 19 - HA ALA 73 lone 5 82 - 6 - HB2 ASP 26 - HA ALA 73 lone 4 73 - 6 - ~11275=1 HB3 ASP 26 - HA ALA 73 lone 4 63 - 6 - ~11275=1 Peak 8583 from cnoeabs.peaks (5.10, 2.37, 32.06 ppm; 4.83 A): 3 out of 4 assignments used, quality = 0.96: HA PHE 99 + HB2 PRO 100 OK 86 100 - 86 - 2777/3.0=38, 3809/3.0=33...(14) HA ASN 20 + HB2 PRO 100 OK 55 99 - 56 - 2776/3.0=10, 2778/3.0=10...(14) HA VAL 25 + HB2 PRO 100 OK 35 99 - 35 - 10188/3.9=8, 2776/3.0=7...(7) HA ASP 46 - HB2 PRO 100 OK 11 77 - 14 - 2776/3.0=2, 2778/3.0=2...(4) Peak 8585 from cnoeabs.peaks (7.30, 0.23, 22.37 ppm; 4.22 A): 6 out of 13 assignments used, quality = 0.94: QD PHE 99 + QG1 VAL 102 OK 70 100 - 70 - 10916=14, 2.7/10217=10...(23) QE PHE 104 + QG1 VAL 102 OK 61 99 - 62 - 2.2/10925=16...(16) H ASN 20 + QG1 VAL 102 OK 21 99 - 22 - 8116/2.1=5, 6241/2.1=4...(5) QE PHE 79 + QG1 VAL 102 OK 16 100 - 16 - 10509/8526=2...(7) HE3 TRP 80 + QG1 VAL 102 OK 13 100 - 13 - 2.5/10828=2, ~10829=2...(7) HE3 TRP 60 + QG1 VAL 102 OK 11 100 - 10 - ~10829=1, 2.5/10828=1...(4) HZ PHE 10 - QG1 VAL 102 lone 8 94 - 9 - HZ2 TRP 48 - QG1 VAL 102 lone 8 94 - 8 - ~9340=1, 10196/4.0=1 HE3 TRP 48 - QG1 VAL 102 lone 5 77 - 6 - HH2 TRP 42 - QG1 VAL 102 lone 4 84 - 4 - HE22 GLN 81 - QG1 VAL 102 lone 4 75 - 5 - HE22 GLN 86 - QG1 VAL 102 lone 4 77 - 5 - HZ3 TRP 42 - QG1 VAL 102 lone 3 70 - 4 - Peak 8586 from cnoeabs.peaks (1.15, 1.87, 32.73 ppm; 3.93 A): 3 out of 10 assignments used, quality = 0.95: HG2 LYS 13 + HB VAL 103 OK 72 100 - 72 - 3.9/10228=19, 8539=11...(21) HG3 LYS 13 + HB VAL 103 OK 72 100 - 72 - 3.9/10228=19, 8539=11...(21) HB2 LEU 12 + HB VAL 103 OK 31 77 - 41 - 10839/2.1=6, 10839/2.1=5...(13) HB2 LYS 98 - HB VAL 103 OK 24 100 - 24 - ~10226=5, ~10716=3...(9) HB VAL 14 - HB VAL 103 OK 18 81 - 22 - 4.0/8531=12, 2.1/8091=6 HD3 LYS 98 - HB VAL 103 OK 16 63 - 25 - ~10226=5, 1.8/2904=2...(10) HG3 ARG 66 - HB VAL 103 OK 13 93 - 14 - 2.9/10714=2, ~10716=1 QD1 LEU 36 - HB VAL 103 lone 8 100 - 8 - HD3 LYS 52 - HB VAL 103 lone 7 100 - 7 - 1571/4.0=2 QG2 THR 5 - HB VAL 103 lone 1 95 - 1 - Peak 8587 from cnoeabs.peaks (4.26, 0.90, 21.00 ppm; 3.81 A): 4 out of 20 assignments used, quality = 0.58: HA VAL 102 + QG2 VAL 103 OK 32 93 - 35 - 3.5/2910=13, 3.2/10226=9...(7) HA ILE 28 + QG2 VAL 103 OK 16 99 - 17 - 3.0/10221=2, 7283/3.9=2...(6) HA VAL 102 + QG1 VAL 103 OK 16 54 - 29 - 3.5/7290=10, ~10226=5...(6) HA LEU 109 + QG2 VAL 103 OK 11 100 - 11 - 3002/3.9=2, 3.0/10721=1 HA ILE 28 - QG1 VAL 103 poor 8 61 - 14 - 7283/3.9=2, ~8531=2...(5) HA ALA 24 - QG2 VAL 103 lone 5 99 - 5 - 7283/3.9=2 HA LEU 109 - QG1 VAL 103 lone 5 64 - 8 - 3002/3.9=2 HA VAL 29 - QG2 VAL 103 lone 5 84 - 6 - 7283/3.9=2 HA ALA 47 - QG2 VAL 103 lone 3 71 - 5 - 2.1/10720=1 HA3 GLY 106 - QG2 VAL 103 lone 2 82 - 3 - HA ALA 24 - QG1 VAL 103 lone 2 62 - 4 - 7283/3.9=2 HA VAL 29 - QG1 VAL 103 lone 2 47 - 5 - 7283/3.9=2 HB THR 74 - QG2 VAL 103 lone 2 70 - 3 - 8486/3.9=1 HA ASN 87 - QG2 VAL 103 lone 2 93 - 2 - HA ALA 47 - QG1 VAL 103 lone 1 38 - 4 - HA SER 38 - QG2 VAL 103 lone 1 91 - 1 - HA3 GLY 106 - QG1 VAL 103 lone 1 46 - 2 - HB THR 74 - QG1 VAL 103 lone 1 37 - 3 - 8486/3.9=1 HA ASN 87 - QG1 VAL 103 lone 1 54 - 2 - HA SER 38 - QG1 VAL 103 lone 1 52 - 1 - Peak 8588 from cnoeabs.peaks (8.63, 0.90, 21.00 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.93: H PHE 104 + QG2 VAL 103 OK 85 100 - 85 - 4.3=64, 8530/3.2=26...(12) H PHE 104 + QG1 VAL 103 OK 53 63 - 84 - 4.3=64, 8530/3.2=26...(12) H GLY 106 - QG2 VAL 103 lone 4 70 - 6 - 3.6/10252=2, 4.6/10254=1 H GLY 106 - QG1 VAL 103 lone 2 37 - 7 - 3.6/10252=2, 4.6/10254=2 Peak 8589 from cnoeabs.peaks (8.56, 3.81, 64.55 ppm; 4.32 A): 0 out of 6 assignments used, low quality = 0.34: H VAL 14 - HB3 SER 105 OK 19 91 - 21 - 10248/3.9=11...(5) H VAL 14 - HB2 SER 105 OK 19 91 - 21 - 10248/3.9=11...(5) H GLU 56 - HB3 SER 105 lone 7 92 - 7 - 10248/3.9=3, 4.7/10251=1 H GLU 56 - HB2 SER 105 lone 7 92 - 7 - 10248/3.9=3, 4.7/10251=1 H ILE 67 - HB3 SER 105 lone 6 85 - 7 - 10248/3.9=4 H ILE 67 - HB2 SER 105 lone 6 85 - 7 - 10248/3.9=4 Peak 8595 from cnoeabs.peaks (0.82, 2.21, 45.42 ppm; 4.31 A): 4 out of 17 assignments used, quality = 0.58: QG2 VAL 102 + HB2 ASN 20 OK 28 95 - 30 - 8596/1.8=5, 3.2/8192=4...(11) QG2 VAL 25 + HB2 ASN 20 OK 18 85 - 21 - 8596/1.8=4, 3.2/558=4...(8) QD1 LEU 17 + HB2 ASN 20 OK 15 97 - 16 - 8596/1.8=3, 8116/4.1=3...(6) QD2 LEU 17 + HB2 ASN 20 OK 15 91 - 17 - 8596/1.8=3, 8116/4.1=3...(6) QD1 LEU 109 - HB2 ASN 20 lone 6 93 - 7 - 10740/3.5=2, 8596/1.8=2 QD1 LEU 12 - HB2 ASN 20 lone 5 87 - 6 - 8596/1.8=1, 8116/4.1=1 QG2 VAL 6 - HB2 ASN 20 lone 5 96 - 5 - 8596/1.8=1 QG1 VAL 6 - HB2 ASN 20 lone 4 91 - 5 - 8596/1.8=1 HB2 LYS 84 - HB2 ASN 20 lone 4 96 - 4 - 8596/1.8=1 HG LEU 15 - HB2 ASN 20 lone 4 93 - 4 - QG2 ILE 11 - HB2 ASN 20 lone 3 79 - 4 - QD1 LEU 51 - HB2 ASN 20 lone 2 68 - 3 - QD1 ILE 67 - HB2 ASN 20 lone 2 91 - 2 - QD2 LEU 36 - HB2 ASN 20 lone 2 73 - 2 - QG2 ILE 23 - HB2 ASN 20 lone 2 93 - 2 - HG2 LYS 52 - HB2 ASN 20 lone 1 79 - 1 - QG2 ILE 28 - HB2 ASN 20 lone 1 57 - 2 - Peak 8596 from cnoeabs.peaks (0.84, 2.45, 45.42 ppm; 5.01 A): 5 out of 16 assignments used, quality = 0.75: QG2 VAL 102 + HB3 ASN 20 OK 35 100 - 35 - 8595/1.8=10, 2.1/566=5...(10) QG2 VAL 25 + HB3 ASN 20 OK 28 99 - 28 - 8595/1.8=7, 3.2/565=5...(9) QD1 LEU 17 + HB3 ASN 20 OK 22 100 - 23 - 8595/1.8=6, ~8595=4...(7) QD2 LEU 17 + HB3 ASN 20 OK 22 100 - 22 - 8595/1.8=6, 8116/4.1=5...(6) HD2 LYS 98 + HB3 ASN 20 OK 12 75 - 16 - 8116/4.1=3, ~560=2...(10) QD1 LEU 109 - HB3 ASN 20 lone 10 100 - 10 - 10740/3.5=3, 8595/1.8=2 QD1 LEU 12 - HB3 ASN 20 lone 8 99 - 8 - 8595/1.8=2, 8116/4.1=2 QG2 VAL 6 - HB3 ASN 20 lone 7 100 - 7 - 8595/1.8=2, ~8595=1 QG1 VAL 6 - HB3 ASN 20 lone 7 100 - 7 - 8595/1.8=2, ~8595=1 HB2 LYS 84 - HB3 ASN 20 lone 6 100 - 6 - 8595/1.8=2 HG LEU 15 - HB3 ASN 20 lone 6 100 - 6 - 8595/1.8=1 QG2 ILE 11 - HB3 ASN 20 lone 5 96 - 5 - 8595/1.8=1, 8116/4.1=1 QD1 LEU 51 - HB3 ASN 20 lone 5 91 - 5 - QD1 ILE 67 - HB3 ASN 20 lone 2 68 - 3 - QG1 VAL 103 - HB3 ASN 20 lone 2 68 - 3 - QG2 ILE 23 - HB3 ASN 20 lone 2 71 - 2 - Peak 8602 from cnoeabs.peaks (2.78, 2.78, 29.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 48 + HB2 TRP 48 OK 100 100 - 100 Peak 8603 from cnoeabs.peaks (2.78, 3.39, 29.31 ppm; 3.49 A): 1 out of 8 assignments used, quality = 1.00: * HB2 TRP 48 + HB3 TRP 48 OK 100 100 - 100 - 1.8=100 HE3 LYS 52 - HB3 TRP 48 OK 20 92 - 22 - 8625/3.0=5, 8600/4.0=3...(10) HD2 ARG 66 - HB3 TRP 48 OK 18 99 - 18 - 8625/3.0=3, 8600/4.0=2...(8) HB2 ASN 108 - HB3 TRP 48 lone 9 100 - 9 - 8625/3.0=1 HE3 LYS 84 - HB3 TRP 48 lone 9 97 - 9 - 8625/3.0=2, 8636/3.9=1 HG2 GLN 81 - HB3 TRP 48 lone 7 100 - 7 - HB2 PHE 10 - HB3 TRP 48 lone 5 65 - 7 - HB2 ASP 18 - HB3 TRP 48 lone 2 61 - 3 - 3.9/8633=1 Peak 8604 from cnoeabs.peaks (3.58, 3.39, 29.31 ppm; 3.77 A): 1 out of 6 assignments used, quality = 1.00: * HA TRP 48 + HB3 TRP 48 OK 100 100 - 100 - 3.0=100 HA ILE 67 - HB3 TRP 48 OK 20 94 - 21 - 8622/1.8=5, 9379/4.6=3...(8) HA THR 74 - HB3 TRP 48 OK 19 65 - 29 - 9914/3.9=9, 8502/5.3=6...(8) HB3 TRP 60 - HB3 TRP 48 OK 16 100 - 16 - 8622/1.8=4, 9294/4.0=2...(8) HA GLU 56 - HB3 TRP 48 lone 6 65 - 9 - 9525/1.8=2 HA2 GLY 30 - HB3 TRP 48 lone 3 73 - 4 - Peak 8605 from cnoeabs.peaks (3.58, 3.58, 62.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 48 + HA TRP 48 OK 100 100 - 100 Peak 8612 from cnoeabs.peaks (8.06, 8.05, 53.92 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 8616 from cnoeabs.peaks (9.74, 7.16, 127.26 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 16 + HD1 TRP 16 OK 100 100 - 100 - 2.6=100 Peak 8620 from cnoeabs.peaks (3.39, 3.39, 29.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 48 + HB3 TRP 48 OK 100 100 - 100 Peak 8621 from cnoeabs.peaks (3.39, 2.78, 29.31 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 48 + HB2 TRP 48 OK 100 100 - 100 - 1.8=100 HA ILE 77 - HB2 TRP 48 OK 42 100 - 42 - 3.9/8509=11, 8624/3.0=7...(13) HB3 PHE 40 - HB2 TRP 48 OK 21 100 - 21 - 8624/3.0=4, 8601/4.0=4...(10) Peak 8622 from cnoeabs.peaks (3.58, 2.78, 29.31 ppm; 3.76 A): 1 out of 6 assignments used, quality = 1.00: * HA TRP 48 + HB2 TRP 48 OK 100 100 - 100 - 3.0=100 HA ILE 67 - HB2 TRP 48 OK 21 94 - 22 - 8604/1.8=4, 9379/4.6=3...(7) HA THR 74 - HB2 TRP 48 OK 18 65 - 27 - 9914/3.9=9, 8502/5.3=6...(8) HB3 TRP 60 - HB2 TRP 48 OK 16 100 - 16 - 8604/1.8=4, 9294/4.0=2...(8) HA GLU 56 - HB2 TRP 48 poor 8 65 - 12 - 9525=3, 8604/1.8=1...(4) HA2 GLY 30 - HB2 TRP 48 lone 3 73 - 4 - Peak 8624 from cnoeabs.peaks (3.41, 3.58, 62.67 ppm; 3.33 A): 1 out of 3 assignments used, quality = 0.96: HB3 TRP 48 + HA TRP 48 OK 96 96 - 100 - 3.0=100 HA ILE 77 - HA TRP 48 OK 42 99 - 43 - 3.9/9319=8, 8621/3.0=6...(15) HB3 PHE 40 - HA TRP 48 OK 24 98 - 24 - 8309/5.0=6, 8601/3.0=4...(11) Peak 8625 from cnoeabs.peaks (2.79, 3.58, 62.67 ppm; 3.43 A): 1 out of 7 assignments used, quality = 1.00: HB2 TRP 48 + HA TRP 48 OK 100 100 - 100 - 3.0=100 HE3 LYS 52 - HA TRP 48 OK 31 95 - 32 - 8600/3.0=4, 4.7/9320=3...(14) HD2 ARG 66 - HA TRP 48 OK 20 99 - 20 - 8603/3.0=3, 8600/3.0=2...(9) HE3 LYS 84 - HA TRP 48 OK 11 99 - 11 - 8603/3.0=1, 8600/3.0=1 HB2 ASN 108 - HA TRP 48 lone 8 99 - 8 - 8603/3.0=1 HG2 GLN 81 - HA TRP 48 lone 6 99 - 6 - 8603/3.0=1 HB2 PHE 10 - HA TRP 48 lone 6 71 - 9 - 9418/9328=1 Peak 8626 from cnoeabs.peaks (6.70, 2.78, 29.31 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: HD1 TRP 48 + HB2 TRP 48 OK 100 100 - 100 - 3.9=100 HE22 GLN 27 - HB2 TRP 48 OK 15 99 - 15 - 8630/1.8=5, 9298/3.0=4...(4) HE21 GLN 89 - HB2 TRP 48 lone 2 71 - 3 - Peak 8627 from cnoeabs.peaks (7.30, 2.78, 29.31 ppm; 4.78 A): 2 out of 13 assignments used, quality = 0.92: HE3 TRP 48 + HB2 TRP 48 OK 82 82 - 100 - 4.2=100 HZ2 TRP 48 + HB2 TRP 48 OK 54 91 - 60 - 6.5=40, 11075/3.0=7...(8) HE3 TRP 60 - HB2 TRP 48 OK 17 100 - 17 - 8645/3.0=3, 4.2/8622=3...(6) QE PHE 79 - HB2 TRP 48 OK 15 100 - 15 - ~9301=2, 8631/1.8=2...(6) QD PHE 99 - HB2 TRP 48 OK 14 100 - 14 - 9352/4.6=2, 8638/5.3=2...(5) HE3 TRP 80 - HB2 TRP 48 OK 13 100 - 13 - 8631/1.8=2, 9352/4.6=2...(6) HE22 GLN 86 - HB2 TRP 48 OK 11 82 - 13 - 9352/4.6=5, 8631/1.8=2 HZ PHE 10 - HB2 TRP 48 lone 9 91 - 9 - 5518/4.2=1, 8638/5.3=1 H ASN 20 - HB2 TRP 48 lone 7 98 - 7 - 8862=1, 9352/4.6=1 HE22 GLN 81 - HB2 TRP 48 lone 6 70 - 9 - 4.6/10608=1, 3.5/10596=1...(5) HH2 TRP 42 - HB2 TRP 48 lone 5 88 - 6 - 9969/8509=1, 8631/1.8=1 QE PHE 104 - HB2 TRP 48 lone 5 98 - 5 - HZ3 TRP 42 - HB2 TRP 48 lone 3 63 - 5 - 8638/5.3=1 Peak 8628 from cnoeabs.peaks (7.58, 2.78, 29.31 ppm; 4.99 A): 1 out of 6 assignments used, quality = 0.99: H GLN 49 + HB2 TRP 48 OK 99 99 - 100 - 4.6=100 H ASN 68 - HB2 TRP 48 OK 22 97 - 22 - 9300/3.0=6, 3.6/8622=5...(5) HD21 ASN 78 - HB2 TRP 48 OK 19 96 - 20 - 8632/1.8=4, 9300/3.0=4...(6) H ARG 44 - HB2 TRP 48 OK 14 97 - 15 - 3.7/9321=5, 9300/3.0=3...(5) H GLN 86 - HB2 TRP 48 OK 10 92 - 11 - 7503/4.2=3, 8632/1.8=2...(4) HD22 ASN 87 - HB2 TRP 48 lone 3 75 - 4 - Peak 8629 from cnoeabs.peaks (8.42, 2.78, 29.31 ppm; 4.22 A): 1 out of 7 assignments used, quality = 1.00: H TRP 48 + HB2 TRP 48 OK 100 100 - 100 - 4.0=100 H ASN 78 - HB2 TRP 48 OK 20 73 - 27 - 3.6/8621=8, 8633/1.8=5...(8) H ALA 73 - HB2 TRP 48 OK 16 57 - 28 - 9894/3.9=9, 9895/5.3=7...(6) H LEU 55 - HB2 TRP 48 OK 15 90 - 17 - 9302/3.0=4, 8633/1.8=3...(6) H ASP 18 - HB2 TRP 48 OK 13 92 - 14 - 8633/1.8=3, 9302/3.0=3...(7) H ASP 53 - HB2 TRP 48 poor 9 65 - 14 - 4.7/11080=2, 9304/3.9=2...(8) H ALA 22 - HB2 TRP 48 lone 2 65 - 4 - Peak 8630 from cnoeabs.peaks (6.70, 3.39, 29.31 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * HD1 TRP 48 + HB3 TRP 48 OK 100 100 - 100 - 3.9=100 HE22 GLN 27 - HB3 TRP 48 OK 15 99 - 15 - 8626/1.8=5, 9298/3.0=4...(5) HE21 GLN 89 - HB3 TRP 48 lone 2 68 - 3 - Peak 8631 from cnoeabs.peaks (7.28, 3.39, 29.31 ppm; 4.55 A): 1 out of 15 assignments used, quality = 0.99: * HE3 TRP 48 + HB3 TRP 48 OK 99 99 - 100 - 4.2=100 HZ2 TRP 48 - HB3 TRP 48 OK 33 63 - 53 - 6.5=34, 8627/1.8=7...(7) HE3 TRP 60 - HB3 TRP 48 OK 16 95 - 17 - 4.2/8604=3, 8645/3.0=3...(6) HE3 TRP 80 - HB3 TRP 48 OK 15 94 - 16 - 4.2/2538=4, 5.9/7153=3...(6) QE PHE 79 - HB3 TRP 48 OK 13 88 - 15 - ~9301=2, 8627/1.8=2...(5) QD PHE 99 - HB3 TRP 48 OK 13 94 - 13 - 9352/4.6=2, 8627/1.8=2...(6) HE22 GLN 86 - HB3 TRP 48 OK 11 99 - 11 - 9352/4.6=4, 9299/3.0=1 HH2 TRP 60 - HB3 TRP 48 OK 11 85 - 12 - 10832/3.9=3, ~9589=2...(5) HH2 TRP 42 - HB3 TRP 48 lone 7 100 - 7 - QE PHE 10 - HB3 TRP 48 lone 6 71 - 9 - 5618/6.4=1 HZ PHE 79 - HB3 TRP 48 lone 5 70 - 8 - ~8627=2, 8.2/7137=1, ~9299=1 H ASN 20 - HB3 TRP 48 lone 4 81 - 5 - 8862/1.8=1, 9352/4.6=1 H PHE 99 - HB3 TRP 48 lone 4 84 - 5 - 7881/7.3=1, 5618/6.4=1 HZ PHE 10 - HB3 TRP 48 lone 4 63 - 6 - 8627/1.8=1 QE PHE 104 - HB3 TRP 48 lone 4 81 - 5 - Peak 8632 from cnoeabs.peaks (7.57, 3.39, 29.31 ppm; 4.72 A): 1 out of 8 assignments used, quality = 1.00: H GLN 49 + HB3 TRP 48 OK 100 100 - 100 - 4.6=100 HD21 ASN 78 - HB3 TRP 48 OK 19 100 - 19 - 9300/3.0=4, 8628/1.8=4...(6) H ASN 68 - HB3 TRP 48 OK 15 77 - 20 - 9300/3.0=5, 3.6/8604=4...(5) H ARG 44 - HB3 TRP 48 OK 11 77 - 14 - 3.7/9322=4, 8628/1.8=3...(5) H GLN 86 - HB3 TRP 48 lone 10 100 - 10 - 7503/4.2=3, 8628/1.8=2...(4) H GLU 75 - HB3 TRP 48 lone 7 75 - 9 - 3.6/8604=4, 11077/4.2=1 HD22 ASN 87 - HB3 TRP 48 lone 3 96 - 3 - H ALA 95 - HB3 TRP 48 lone 3 82 - 3 - 11077/4.2=1 Peak 8633 from cnoeabs.peaks (8.42, 3.39, 29.31 ppm; 4.23 A): 1 out of 6 assignments used, quality = 1.00: H TRP 48 + HB3 TRP 48 OK 100 100 - 100 - 4.0=100 H ASN 78 - HB3 TRP 48 OK 24 65 - 37 - 3.9/2439=9, 4.5/2431=7...(11) H ALA 73 - HB3 TRP 48 OK 20 65 - 30 - 9894/3.9=10, 9895/5.3=8...(6) H LEU 55 - HB3 TRP 48 OK 14 84 - 17 - 9302/3.0=4, 8629/1.8=3...(5) H ASP 18 - HB3 TRP 48 OK 13 96 - 13 - 8629/1.8=3, 9302/3.0=3...(6) H ASP 53 - HB3 TRP 48 poor 8 73 - 10 - 9304/3.9=2, 8629/1.8=2...(4) Peak 8634 from cnoeabs.peaks (9.51, 6.70, 125.35 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 48 + HD1 TRP 48 OK 100 100 - 100 - 2.6=100 Peak 8635 from cnoeabs.peaks (3.39, 6.70, 125.35 ppm; 5.39 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TRP 48 + HD1 TRP 48 OK 100 100 - 100 - 3.9=100 HA ILE 77 + HD1 TRP 48 OK 66 100 - 66 - 3.9/8506=36, 8621/3.9=11...(11) HB3 PHE 40 - HD1 TRP 48 OK 28 100 - 27 - 8601/5.6=6, 8621/3.9=6...(8) Peak 8636 from cnoeabs.peaks (2.78, 6.70, 125.35 ppm; 5.10 A): 1 out of 8 assignments used, quality = 1.00: * HB2 TRP 48 + HD1 TRP 48 OK 100 100 - 100 - 3.9=100 HE3 LYS 52 - HD1 TRP 48 OK 41 92 - 45 - 8625/4.6=6, 9418/9329=6...(13) HD2 ARG 66 - HD1 TRP 48 OK 25 99 - 25 - 8603/3.9=4, 8625/4.6=4...(9) HE3 LYS 84 - HD1 TRP 48 OK 18 97 - 19 - 8625/4.6=2, 8603/3.9=2...(10) HB2 ASN 108 - HD1 TRP 48 OK 13 100 - 13 - 2986/6.6=2, 8603/3.9=2...(7) HB2 PHE 10 - HD1 TRP 48 OK 11 65 - 17 - ~9310=3, 9418/9329=3...(8) HG2 GLN 81 - HD1 TRP 48 OK 11 100 - 11 - 8603/3.9=2, 10892/5.0=1...(5) HB2 ASP 18 - HD1 TRP 48 lone 3 61 - 5 - 3.9/9304=2 Peak 8640 from cnoeabs.peaks (9.51, 7.32, 114.28 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 48 + HZ2 TRP 48 OK 100 100 - 100 - 2.8=100 Peak 8641 from cnoeabs.peaks (10.44, 7.19, 127.30 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 60 + HD1 TRP 60 OK 100 100 - 100 - 2.6=100 Peak 8645 from cnoeabs.peaks (3.57, 7.30, 120.80 ppm; 4.42 A): 1 out of 10 assignments used, quality = 1.00: * HB3 TRP 60 + HE3 TRP 60 OK 100 100 - 100 - 4.2=100 HA TRP 48 - HE3 TRP 48 OK 44 50 - 88 - 4.7=81, 9298/5.1=14...(8) HA TRP 48 - HE3 TRP 60 OK 22 99 - 22 - 9299=3, 1882/4.2=3...(11) HA ILE 67 - HE3 TRP 60 OK 18 99 - 18 - 1882/4.2=4, 1872/4.9=4...(6) HB3 TRP 60 - HE3 TRP 48 OK 15 52 - 29 - 1894=4, 1898/2.5=3...(15) HA THR 74 - HE3 TRP 48 OK 14 38 - 36 - 9914/5.1=12, 8502/5.3=11...(8) HA ILE 67 - HE3 TRP 48 poor 9 51 - 19 - 9342/5.3=4, 8622/4.2=4...(6) HA GLU 56 - HE3 TRP 60 lone 7 84 - 8 - 9593/5.3=1, 5641/5.1=1 HA THR 74 - HE3 TRP 60 lone 5 84 - 6 - HA GLU 56 - HE3 TRP 48 poor 4 38 - 11 - 9525/4.2=2, 9342/5.3=1 Peak 8649 from cnoeabs.peaks (10.44, 7.46, 114.23 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 60 + HZ2 TRP 60 OK 100 100 - 100 - 2.8=100 Peak 8650 from cnoeabs.peaks (9.86, 9.85, 82.91 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 8651 from cnoeabs.peaks (3.80, 9.42, 79.62 ppm; 4.73 A): 0 out of 0 assignments used, low quality = 0.00: Peak 8652 from cnoeabs.peaks (3.78, 7.68, 119.93 ppm; 6.00 A): 3 out of 12 assignments used, quality = 1.00: * HB3 TRP 16 + HE3 TRP 16 OK 100 100 - 100 - 4.2=100 HA TRP 80 + HE3 TRP 16 OK 78 100 - 79 - 10008/4.3=30...(12) HB2 PHE 79 + HE3 TRP 16 OK 71 98 - 72 - 11049/4.3=12...(15) HA LYS 84 - HE3 TRP 16 OK 21 82 - 26 - ~5534=3, ~5534=3...(12) HA3 GLY 97 - HE3 TRP 16 OK 20 99 - 20 - 2682/2.5=4, ~2678=4...(7) HA ALA 73 - HE3 TRP 16 poor 9 71 - 13 - 9903/11256=1, 9905/8839=1 HD3 PRO 35 - HE3 TRP 16 poor 9 82 - 11 - 6166/6.0=3, 415/4.8=1 HA LYS 98 - HE3 TRP 16 poor 9 71 - 13 - ~7243=3, 4.9/10700=1 HA ARG 44 - HE3 TRP 16 lone 7 99 - 7 - HB2 SER 34 - HE3 TRP 16 poor 7 59 - 12 - 8229/6.0=6, 415/4.8=1 HB2 SER 105 - HE3 TRP 16 lone 7 71 - 10 - 6166/6.0=2, 425/4.2=1 HB3 SER 105 - HE3 TRP 16 lone 7 69 - 10 - 6166/6.0=2, 425/4.2=1 Peak 8653 from cnoeabs.peaks (3.13, 7.68, 119.93 ppm; 6.00 A): 1 out of 9 assignments used, quality = 1.00: * HB2 TRP 16 + HE3 TRP 16 OK 100 100 - 100 - 4.2=100 HA LYS 52 - HE3 TRP 16 OK 34 95 - 36 - 3.8/8839=7, 9426=6...(9) HB3 PHE 99 - HE3 TRP 16 OK 25 95 - 27 - 434/4.2=6, 2.7/10846=6...(7) HB2 HIS 7 - HE3 TRP 16 OK 11 75 - 15 - 78/4.8=3, 434/4.2=3...(5) HB3 ASN 71 - HE3 TRP 16 poor 9 87 - 10 - 4.1/6957=3, 434/4.2=1 HB3 ASN 87 - HE3 TRP 16 lone 6 84 - 7 - 434/4.2=2 HB2 TRP 42 - HE3 TRP 16 lone 4 71 - 5 - HB3 TRP 42 - HE3 TRP 16 lone 4 71 - 5 - HB3 ASP 46 - HE3 TRP 16 lone 3 75 - 5 - Peak 8654 from cnoeabs.peaks (3.39, 7.27, 120.40 ppm; 4.79 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TRP 48 + HE3 TRP 48 OK 100 100 - 100 - 4.2=100 HA ILE 77 - HE3 TRP 48 OK 37 100 - 37 - 8621/4.2=9, 8624/4.7=7...(8) HB3 PHE 40 - HE3 TRP 48 OK 20 100 - 20 - 8621/4.2=4, 8624/4.7=4...(5) HB3 TRP 48 - HE3 TRP 60 poor 10 51 - 19 - 8604/4.2=3, 8631=3...(7) HA ILE 77 - HE3 TRP 60 lone 3 51 - 6 - HB3 PHE 40 - HE3 TRP 60 lone 1 51 - 2 - Peak 8655 from cnoeabs.peaks (2.78, 7.27, 120.40 ppm; 5.40 A): 2 out of 16 assignments used, quality = 1.00: * HB2 TRP 48 + HE3 TRP 48 OK 100 100 - 100 - 4.2=100 HE3 LYS 52 + HE3 TRP 48 OK 72 92 - 78 - ~10819=12, ~9430=11...(19) HD2 ARG 66 - HE3 TRP 48 OK 34 98 - 35 - 8603/4.2=4, 11072/2.5=4...(11) HB2 ASN 108 - HE3 TRP 48 OK 25 100 - 25 - 2986/2.5=6, ~2993=4...(11) HE3 LYS 84 - HE3 TRP 48 OK 25 97 - 26 - 11072/2.5=4, 9334/4.3=3...(12) HG2 GLN 81 - HE3 TRP 48 OK 17 100 - 17 - 3.7/9297=2, 11072/2.5=2...(8) HB2 PHE 10 - HE3 TRP 48 OK 17 65 - 25 - ~5621=3, 9444/2.5=3...(13) HB2 TRP 48 - HE3 TRP 60 OK 11 51 - 21 - 8622/4.2=4, 3.0/9299=3...(8) HG2 GLN 81 - HE3 TRP 60 poor 7 51 - 15 - 10650/2.5=3, 3.7/10659=2...(4) HE3 LYS 52 - HE3 TRP 60 poor 5 42 - 11 - ~9611=2, 3.0/9433=2, 9425/4.9=1 HD2 ARG 66 - HE3 TRP 60 lone 5 48 - 10 - ~9611=2, ~9611=2 HB2 ASP 18 - HE3 TRP 48 lone 4 61 - 6 - 3.9/11078=2 HB2 PHE 10 - HE3 TRP 60 poor 4 27 - 13 - ~5512=3, ~5512=2...(5) HE3 LYS 84 - HE3 TRP 60 lone 2 47 - 5 - HB2 ASN 108 - HE3 TRP 60 lone 1 50 - 3 - HB2 ASP 18 - HE3 TRP 60 lone 1 25 - 2 - Peak 8656 from cnoeabs.peaks (2.95, 7.30, 120.80 ppm; 5.63 A): 1 out of 22 assignments used, quality = 0.98: * HB2 TRP 60 + HE3 TRP 60 OK 98 98 - 100 - 4.2=100 HE2 LYS 52 - HE3 TRP 48 OK 41 51 - 80 - 9335/4.3=13, ~10819=13...(18) HB2 TRP 60 - HE3 TRP 48 OK 15 49 - 31 - 1.8/1894=4, 1888/2.5=4...(12) HB3 PHE 104 - HE3 TRP 60 OK 15 94 - 16 - 2.5/5721=3, 1891/4.2=3...(6) HE2 LYS 52 - HE3 TRP 60 OK 14 99 - 14 - 3.0/9433=2, ~9611=2...(5) HB2 ASN 71 - HE3 TRP 60 OK 14 99 - 14 - 2255/4.9=6, 1891/4.2=3...(4) HB2 PHE 104 - HE3 TRP 60 OK 14 92 - 15 - 2.5/5721=3, 1891/4.2=2...(6) HE2 LYS 31 - HE3 TRP 48 OK 12 49 - 24 - 9335/4.3=6, 10821/2.5=5...(7) HE3 LYS 31 - HE3 TRP 48 OK 12 49 - 24 - 9335/4.3=6, 10821/2.5=5...(7) HE2 LYS 31 - HE3 TRP 60 lone 7 98 - 7 - HE3 LYS 31 - HE3 TRP 60 lone 7 98 - 7 - HB3 ASP 82 - HE3 TRP 60 lone 6 98 - 6 - ~10386=1 HD2 ARG 44 - HE3 TRP 60 lone 6 96 - 6 - HD3 ARG 44 - HE3 TRP 60 lone 6 96 - 6 - HB3 PHE 104 - HE3 TRP 48 lone 4 45 - 8 - 10821/2.5=1, ~10821=1 HB2 PHE 104 - HE3 TRP 48 lone 4 44 - 8 - 10821/2.5=1, ~10821=1 HB3 ASP 82 - HE3 TRP 48 lone 3 49 - 6 - HB3 HIS 111 - HE3 TRP 60 lone 2 100 - 2 - HB2 ASN 71 - HE3 TRP 48 lone 2 51 - 4 - HD2 ARG 44 - HE3 TRP 48 lone 2 47 - 4 - HD3 ARG 44 - HE3 TRP 48 lone 2 47 - 4 - HB3 HIS 111 - HE3 TRP 48 lone 1 52 - 2 - Peak 8659 from cnoeabs.peaks (0.84, 4.19, 69.34 ppm; 4.14 A): 2 out of 15 assignments used, quality = 0.79: QG1 VAL 6 + HB THR 5 OK 55 100 - 55 - 4.0/40=20, 8660/3.0=15...(8) QG2 VAL 6 + HB THR 5 OK 54 100 - 55 - 4.0/40=20, 8660/3.0=14...(8) QD1 LEU 51 - HB THR 5 lone 7 96 - 7 - 8660/3.0=2 HD2 LYS 98 - HB THR 5 lone 6 85 - 7 - 8660/3.0=2, 1.8/39=1 QD1 LEU 12 - HB THR 5 lone 6 100 - 6 - 2.1/8780=2, 8660/3.0=1 QD1 LEU 109 - HB THR 5 lone 5 100 - 5 - 3035/4.6=2, 8660/3.0=1 QG2 VAL 102 - HB THR 5 lone 4 100 - 4 - QD2 LEU 17 - HB THR 5 lone 3 100 - 3 - QG2 ILE 11 - HB THR 5 lone 3 99 - 3 - QD1 LEU 17 - HB THR 5 lone 2 100 - 2 - QG2 VAL 25 - HB THR 5 lone 2 100 - 2 - HB2 LYS 84 - HB THR 5 lone 2 100 - 2 - HG LEU 15 - HB THR 5 lone 1 100 - 1 - QG1 VAL 103 - HB THR 5 lone 1 79 - 2 - QG2 ILE 23 - HB THR 5 lone 1 59 - 1 - Peak 8660 from cnoeabs.peaks (0.85, 4.33, 61.50 ppm; 3.21 A): 2 out of 14 assignments used, quality = 0.68: QG1 VAL 6 + HA THR 5 OK 44 100 - 44 - 4.0/6027=16, 3.2/8669=13...(7) QG2 VAL 6 + HA THR 5 OK 43 99 - 44 - 4.0/6027=16, 3.2/8669=13...(7) QD1 LEU 51 - HA THR 5 lone 5 99 - 5 - 2.1/34=1 HD2 LYS 98 - HA THR 5 lone 5 93 - 5 - 1.8/34=1 QD1 LEU 109 - HA THR 5 lone 3 100 - 3 - 3035/3.6=1 QD1 LEU 12 - HA THR 5 lone 3 100 - 3 - QG2 VAL 102 - HA THR 5 lone 2 99 - 2 - QD2 LEU 17 - HA THR 5 lone 2 100 - 2 - QG2 VAL 25 - HA THR 5 lone 1 100 - 1 - QG2 ILE 11 - HA THR 5 lone 1 100 - 1 - QD1 LEU 17 - HA THR 5 lone 1 98 - 1 - HB2 LYS 84 - HA THR 5 lone 1 99 - 1 - QG1 VAL 103 - HA THR 5 lone 1 88 - 1 - HG LEU 15 - HA THR 5 lone 1 100 - 1 - Peak 8661 from cnoeabs.peaks (1.99, 4.33, 61.50 ppm; 4.39 A): 3 out of 16 assignments used, quality = 0.77: HB VAL 6 + HA THR 5 OK 70 100 - 71 - 4.0/6027=31, 3.0/8669=26...(7) HB2 GLN 72 + HA THR 5 OK 13 100 - 13 - 6031/3.6=2, 3.0/33=2...(4) HB2 LYS 31 + HA THR 5 OK 12 99 - 12 - 835=1, 1.8/846=1...(5) HB3 GLN 27 - HA THR 5 lone 5 99 - 5 - HB2 GLN 27 - HA THR 5 lone 4 98 - 4 - HB VAL 69 - HA THR 5 lone 4 96 - 4 - 6031/3.6=1 HB3 PRO 100 - HA THR 5 lone 2 100 - 2 - HB ILE 90 - HA THR 5 lone 2 100 - 2 - HB2 GLU 94 - HA THR 5 lone 2 99 - 2 - HB2 GLU 54 - HA THR 5 lone 2 75 - 2 - HB3 GLN 19 - HA THR 5 lone 1 99 - 1 - HG3 PRO 100 - HA THR 5 lone 1 84 - 2 - HG2 PRO 100 - HA THR 5 lone 1 84 - 2 - HB3 LEU 70 - HA THR 5 lone 1 59 - 2 - HG13 ILE 90 - HA THR 5 lone 1 70 - 1 - HB3 GLN 89 - HA THR 5 lone 1 70 - 1 - Peak 8666 from cnoeabs.peaks (1.11, 4.10, 61.82 ppm; 4.57 A): 5 out of 8 assignments used, quality = 0.87: QG2 THR 5 + HA VAL 6 OK 62 84 - 74 - 3.2/8669=27, ~40=19...(10) QG2 THR 8 + HA VAL 6 OK 46 87 - 53 - 8673/3.2=7, 8673/3.2=7...(16) HB2 LEU 51 + HA VAL 6 OK 16 100 - 16 - 8673/3.2=2, 8673/3.2=2...(5) HG LEU 51 + HA VAL 6 OK 16 100 - 16 - 8673/3.2=2, 8673/3.2=2...(5) HD3 LYS 98 + HA VAL 6 OK 10 100 - 10 - 6029/3.0=1, 8673/3.2=1 HB2 LYS 98 - HA VAL 6 lone 5 59 - 8 - HG3 ARG 66 - HA VAL 6 lone 3 87 - 4 - HB VAL 14 - HA VAL 6 lone 3 96 - 3 - Peak 8667 from cnoeabs.peaks (3.03, 4.10, 61.82 ppm; 4.65 A): 3 out of 6 assignments used, quality = 0.66: HB3 HIS 7 + HA VAL 6 OK 45 98 - 47 - 1.8/8668=17, 3.0/8670=14...(8) HB2 PHE 99 + HA VAL 6 OK 21 99 - 21 - 1.8/8668=7, 6043/3.6=6...(5) HE3 LYS 58 + HA VAL 6 OK 20 84 - 24 - 3.0/1816=5, 3.9/1783=4...(8) HB3 PHE 41 - HA VAL 6 lone 5 100 - 5 - 6043/3.6=2 HB3 ASN 68 - HA VAL 6 lone 3 84 - 3 - HB2 ASN 68 - HA VAL 6 lone 3 84 - 3 - Peak 8668 from cnoeabs.peaks (3.10, 4.10, 61.82 ppm; 5.37 A): 2 out of 5 assignments used, quality = 0.67: HB2 HIS 7 + HA VAL 6 OK 56 100 - 57 - 1.8/8667=22, 3.0/8670=18...(8) HB3 PHE 99 + HA VAL 6 OK 24 91 - 26 - 1.8/8667=10, 6042/3.6=7...(6) HB3 ASN 71 - HA VAL 6 lone 8 97 - 8 - 6042/3.6=4 HB2 TRP 16 - HA VAL 6 poor 6 61 - 10 - 3.0/8670=4, 6042/3.6=2, ~8671=1 HB3 ASN 87 - HA VAL 6 lone 5 98 - 5 - 6042/3.6=2 Peak 8669 from cnoeabs.peaks (4.33, 4.10, 61.82 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.77: HA THR 5 + HA VAL 6 OK 77 100 - 78 - 6027/3.0=38, 8661/3.0=18...(10) HA LYS 31 - HA VAL 6 lone 7 90 - 7 - 6027/3.0=1, 3.0/48=1 HA GLN 86 - HA VAL 6 lone 3 85 - 3 - HA ASN 85 - HA VAL 6 lone 2 84 - 3 - HA ALA 3 - HA VAL 6 lone 2 100 - 2 - Peak 8670 from cnoeabs.peaks (4.69, 4.10, 61.82 ppm; 4.96 A): 4 out of 7 assignments used, quality = 0.71: HA HIS 7 + HA VAL 6 OK 52 100 - 53 - 3.0/8668=17, 3.0/8667=17...(9) HA ASN 108 + HA VAL 6 OK 24 100 - 24 - 2980/3.0=5, 10736/3.2=5...(7) HA TRP 16 + HA VAL 6 OK 11 91 - 12 - 10820/3.6=3, 3.0/8668=2 HA LEU 12 + HA VAL 6 OK 10 100 - 10 - 10820/3.6=3 HA ILE 90 - HA VAL 6 lone 5 99 - 5 - 10820/3.6=1 HA SER 105 - HA VAL 6 lone 4 93 - 4 - 10820/3.6=1 HA LEU 36 - HA VAL 6 lone 3 84 - 4 - Peak 8673 from cnoeabs.peaks (1.09, 0.84, 20.73 ppm; 3.11 A): 2 out of 18 assignments used, quality = 0.54: QG2 THR 8 + QG2 VAL 6 OK 32 100 - 32 - 8690=7, 8690/2.1=5...(11) QG2 THR 8 + QG1 VAL 6 OK 32 100 - 32 - 8690=7, 8690/2.1=5...(11) HB2 LEU 51 - QG2 VAL 6 poor 10 94 - 10 - 8666/3.2=1, 1456=1 HB2 LEU 51 - QG1 VAL 6 poor 9 93 - 10 - 1456=1, 8666/3.2=1 HD3 LYS 98 - QG1 VAL 103 poor 9 50 - 18 - ~10226=3, 2752=2...(4) HG LEU 51 - QG2 VAL 6 lone 8 85 - 10 - 1472=1, 8666/3.2=1 HG LEU 51 - QG1 VAL 6 lone 8 84 - 10 - 1472=1, 8666/3.2=1 HB2 LEU 51 - QG1 VAL 103 lone 6 61 - 9 - HD3 LYS 98 - QG2 VAL 6 lone 5 81 - 5 - HD3 LYS 98 - QG1 VAL 6 lone 5 80 - 6 - HG LEU 51 - QG1 VAL 103 lone 5 53 - 8 - 1472=1 HG12 ILE 11 - QG1 VAL 103 poor 4 36 - 12 - ~10720=2, 172=1, ~8055=1 HG12 ILE 11 - QG2 VAL 6 lone 2 61 - 4 - HG12 ILE 11 - QG1 VAL 6 lone 2 60 - 4 - HB VAL 14 - QG1 VAL 103 lone 2 37 - 6 - ~8091=2, 4.0/10234=2, 2.1/8812=1 HB VAL 14 - QG1 VAL 6 lone 1 62 - 2 - QG2 THR 8 - QG1 VAL 103 lone 1 70 - 2 - HB VAL 14 - QG2 VAL 6 lone 1 63 - 2 - Peak 8675 from cnoeabs.peaks (8.07, 4.68, 56.25 ppm; 3.01 A): 1 out of 10 assignments used, quality = 0.67: * H THR 8 + HA HIS 7 OK 67 100 - 67 - 3.6=60, 6051/3.0=9...(4) H LYS 52 - HA HIS 7 lone 6 91 - 6 - 6635/3.6=4 H THR 8 - HA TRP 16 lone 6 75 - 8 - 6049=3, 4.6/85=1, 4.6/78=1 H ASN 87 - HA HIS 7 lone 4 88 - 4 - 7535/3.6=2, 7532/3.0=2 H LYS 52 - HA TRP 16 lone 4 63 - 6 - 6644/3.0=2 H LYS 88 - HA HIS 7 lone 3 87 - 4 - 7549/3.6=2, 7552/3.0=1 H GLN 50 - HA HIS 7 lone 3 91 - 4 - 6597/3.6=3 H ASN 87 - HA TRP 16 lone 2 60 - 4 - 10051/3.0=1 H LYS 88 - HA TRP 16 lone 1 59 - 2 - H GLN 50 - HA TRP 16 lone 1 63 - 1 - Peak 8676 from cnoeabs.peaks (8.48, 4.68, 56.25 ppm; 4.45 A): 1 out of 16 assignments used, quality = 0.99: * H HIS 7 + HA HIS 7 OK 99 99 - 100 - 3.0=100 H SER 9 - HA HIS 7 OK 28 91 - 31 - 4.6/6049=24, 84/3.0=4, 77/3.0=3 H HIS 7 - HA TRP 16 OK 17 72 - 23 - 4.0/85=3, 10820=3...(9) H ASP 82 - HA TRP 16 poor 10 59 - 16 - 10634=3, 10392/3.0=3...(6) H ILE 28 - HA TRP 16 poor 5 46 - 11 - 6350/2.9=3, 3.6/10302=2, ~9024=1 H THR 74 - HA HIS 7 lone 5 99 - 5 - 77/3.0=1 H ALA 22 - HA HIS 7 lone 4 81 - 5 - H ASP 46 - HA HIS 7 lone 4 81 - 5 - 77/3.0=2, 84/3.0=1 H ALA 22 - HA TRP 16 lone 4 54 - 7 - 4.3/10988=5 H THR 74 - HA TRP 16 lone 4 72 - 5 - 4.0/8833=1 H ASP 82 - HA HIS 7 lone 3 87 - 4 - H ILE 28 - HA HIS 7 lone 3 71 - 4 - 6057/3.6=2 H ASN 78 - HA HIS 7 lone 3 73 - 4 - H SER 9 - HA TRP 16 lone 2 63 - 4 - 4.6/6049=2 H ASN 78 - HA TRP 16 lone 2 48 - 4 - 4.6/8671=2 H ASP 46 - HA TRP 16 lone 1 54 - 2 - Peak 8677 from cnoeabs.peaks (6.96, 4.68, 56.25 ppm; 3.83 A): 2 out of 20 assignments used, quality = 0.84: * HD2 HIS 7 + HA HIS 7 OK 74 100 - 74 - 4.6=59, 88/3.0=20, 11223/3.0=20 H LEU 17 + HA TRP 16 OK 38 38 - 100 - 3.6=100 QE PHE 41 - HA HIS 7 lone 8 100 - 8 - 88/3.0=2, 11223/3.0=2...(5) H LEU 17 - HA HIS 7 poor 8 59 - 13 - 3.0/10302=2, 11223/3.0=2...(6) HZ PHE 99 - HA HIS 7 lone 6 79 - 8 - 11223/3.0=2, 88/3.0=2...(4) HD2 HIS 7 - HA TRP 16 lone 6 75 - 8 - 4.0/85=3, 4.0/78=3, 5.9/10820=1 HD22 ASN 108 - HA HIS 7 lone 5 100 - 5 - 3.5/2982=1, 3.5/2989=1 H ALA 57 - HA HIS 7 lone 4 95 - 4 - 6731/3.0=1 QE PHE 41 - HA TRP 16 lone 4 74 - 5 - 5573/3.6=3 HZ PHE 99 - HA TRP 16 lone 3 52 - 6 - 10849/3.0=2 HD22 ASN 108 - HA TRP 16 lone 2 74 - 3 - HE21 GLN 72 - HA HIS 7 lone 2 100 - 2 - H ILE 61 - HA HIS 7 lone 2 99 - 2 - HZ3 TRP 48 - HA HIS 7 lone 1 90 - 1 - HE22 GLN 19 - HA HIS 7 lone 1 85 - 1 - H ALA 57 - HA TRP 16 lone 1 67 - 1 - HZ3 TRP 48 - HA TRP 16 lone 1 61 - 1 - HE21 GLN 72 - HA TRP 16 lone 1 75 - 1 - H ILE 61 - HA TRP 16 lone 1 72 - 1 - HE22 GLN 19 - HA TRP 16 lone 0 58 - 1 - Peak 8678 from cnoeabs.peaks (0.84, 4.68, 56.25 ppm; 3.57 A): 12 out of 30 assignments used, quality = 0.91: QG1 VAL 6 + HA HIS 7 OK 34 100 - 34 - 3.2/8670=8, 69/3.0=6...(11) QG2 VAL 6 + HA HIS 7 OK 34 100 - 34 - 3.2/8670=8, 69/3.0=6...(11) QD1 LEU 12 + HA TRP 16 OK 20 75 - 27 - 225/2.9=3, ~233=3, 226=3...(12) QG2 VAL 102 + HA HIS 7 OK 16 100 - 16 - 10216/3.0=4, 10712/3.0=4...(5) HG LEU 15 + HA TRP 16 OK 16 75 - 21 - ~411=8, ~6159=3...(7) QD2 LEU 17 + HA HIS 7 OK 14 100 - 14 - 10216/3.0=2, 10712/3.0=2...(5) QG2 VAL 25 + HA TRP 16 OK 14 75 - 19 - 2.1/8962=3, ~8974=3...(7) QD1 LEU 17 + HA HIS 7 OK 14 100 - 14 - 8681/3.0=2, 8679/3.0=2...(7) QG2 ILE 11 + HA TRP 16 OK 13 73 - 18 - 168/2.9=5, ~160=2...(8) QD2 LEU 17 + HA TRP 16 OK 13 75 - 17 - 482/3.6=6, 8845/2.9=3...(5) QD1 LEU 17 + HA TRP 16 OK 12 74 - 17 - 474/3.6=6, ~8845=2...(4) QD1 LEU 12 + HA HIS 7 OK 11 100 - 10 - 226=1, 8681/3.0=1...(4) QG2 VAL 102 - HA TRP 16 lone 7 75 - 9 - 8845/2.9=1, 6188/3.6=1 QG2 ILE 11 - HA HIS 7 lone 6 99 - 6 - 10821/3.6=2 QD1 LEU 51 - HA HIS 7 lone 5 96 - 5 - 1489/3.6=2 QG2 VAL 25 - HA HIS 7 lone 5 100 - 5 - HB2 LYS 84 - HA TRP 16 lone 5 75 - 6 - QD1 LEU 109 - HA HIS 7 lone 5 100 - 5 - QG1 VAL 6 - HA TRP 16 lone 4 75 - 6 - 3.2/8670=2, 4.3/10820=1 QG2 VAL 6 - HA TRP 16 lone 4 75 - 6 - 3.2/8670=2, 4.3/10820=1 QD1 LEU 51 - HA TRP 16 lone 4 69 - 6 - 225/2.9=1 HG LEU 15 - HA HIS 7 lone 4 100 - 4 - HD2 LYS 98 - HA TRP 16 lone 2 58 - 4 - HB2 LYS 84 - HA HIS 7 lone 2 100 - 2 - QD1 LEU 109 - HA TRP 16 lone 2 75 - 3 - HD2 LYS 98 - HA HIS 7 lone 2 85 - 2 - QG1 VAL 103 - HA HIS 7 lone 1 79 - 1 - QG2 ILE 23 - HA TRP 16 lone 1 38 - 2 - QG1 VAL 103 - HA TRP 16 lone 1 52 - 2 - QG2 ILE 23 - HA HIS 7 lone 1 59 - 1 - Peak 8679 from cnoeabs.peaks (0.82, 3.10, 30.75 ppm; 4.70 A): 6 out of 16 assignments used, quality = 0.91: QG2 VAL 6 + HB2 HIS 7 OK 50 98 - 52 - 3.2/8668=15, ~8667=10...(10) QG1 VAL 6 + HB2 HIS 7 OK 48 94 - 52 - 3.2/8668=15, ~8667=10...(10) QG2 VAL 102 + HB2 HIS 7 OK 33 97 - 34 - 10216=7, 10712/1.8=7...(8) QD1 LEU 17 + HB2 HIS 7 OK 23 99 - 23 - 2.1/10216=4, 8681/1.8=4...(9) QD2 LEU 17 + HB2 HIS 7 OK 21 94 - 22 - 10216=4, 10712/1.8=4...(8) QD1 LEU 12 + HB2 HIS 7 OK 14 91 - 15 - 8681/1.8=2, 3.8/78=2...(6) QG2 VAL 25 - HB2 HIS 7 lone 7 90 - 8 - 8681/1.8=1 QD1 LEU 109 - HB2 HIS 7 lone 7 96 - 7 - 10741/4.0=2, 8681/1.8=1 QG2 ILE 11 - HB2 HIS 7 lone 7 84 - 8 - 10821/4.6=2, 8681/1.8=1 HG2 LYS 52 - HB2 HIS 7 lone 6 73 - 9 - 1528/4.6=3, 4.9/83=2 HG LEU 15 - HB2 HIS 7 lone 6 96 - 6 - 8681/1.8=1 QD1 LEU 51 - HB2 HIS 7 lone 6 73 - 8 - 1489/4.6=2, 8681/1.8=1 QD1 ILE 67 - HB2 HIS 7 lone 5 87 - 6 - 3.1/9746=1 HB2 LYS 84 - HB2 HIS 7 lone 4 98 - 4 - QD2 LEU 36 - HB2 HIS 7 lone 4 68 - 5 - QG2 ILE 23 - HB2 HIS 7 lone 2 90 - 3 - Peak 8681 from cnoeabs.peaks (0.84, 3.04, 30.75 ppm; 4.60 A): 6 out of 16 assignments used, quality = 0.92: QG2 VAL 6 + HB3 HIS 7 OK 50 100 - 50 - 3.2/8667=14, ~8668=10...(10) QG1 VAL 6 + HB3 HIS 7 OK 50 100 - 50 - 3.2/8667=14, ~8668=10...(10) QG2 VAL 102 + HB3 HIS 7 OK 37 100 - 37 - 4.0/10214=8, 2.1/9007=7...(8) QD1 LEU 17 + HB3 HIS 7 OK 23 100 - 23 - 2.1/10712=4, 8679/1.8=4...(9) QD2 LEU 17 + HB3 HIS 7 OK 22 100 - 22 - 10216/1.8=4, 10712=4...(8) QD1 LEU 12 + HB3 HIS 7 OK 14 99 - 14 - 8679/1.8=2, 3.8/85=2...(5) QG2 VAL 25 - HB3 HIS 7 lone 7 99 - 7 - 8679/1.8=1 QD1 LEU 109 - HB3 HIS 7 lone 7 100 - 7 - 10741/4.0=2, 8679/1.8=1 QG2 ILE 11 - HB3 HIS 7 lone 7 96 - 8 - 10821/4.6=2, 8679/1.8=1 QD1 LEU 51 - HB3 HIS 7 lone 7 91 - 8 - 1489/4.6=3 HG LEU 15 - HB3 HIS 7 lone 6 100 - 6 - HB2 LYS 84 - HB3 HIS 7 lone 4 100 - 4 - HD2 LYS 98 - HB3 HIS 7 lone 3 75 - 4 - QD1 ILE 67 - HB3 HIS 7 lone 2 68 - 4 - QG1 VAL 103 - HB3 HIS 7 lone 2 68 - 2 - QG2 ILE 23 - HB3 HIS 7 lone 2 71 - 2 - Peak 8684 from cnoeabs.peaks (3.65, 4.59, 61.25 ppm; 4.44 A): 3 out of 8 assignments used, quality = 0.77: HB2 SER 9 + HA THR 8 OK 49 100 - 49 - 4.0/95=24, 4.3/8725=10...(6) HB3 SER 9 + HA THR 8 OK 49 100 - 49 - 4.0/95=24, 4.3/8725=10...(6) HB3 SER 34 + HA THR 8 OK 14 100 - 14 - 8028/3.2=4, 10350/9072=4...(5) HD3 PRO 100 - HA THR 8 lone 8 91 - 8 - 8028/3.2=3, 6064/3.6=2 HA GLU 63 - HA THR 8 lone 6 82 - 8 - 8028/3.2=2, 10457/3.6=1, ~8032=1 HB3 PHE 79 - HA THR 8 lone 4 92 - 4 - 8028/3.2=2 HA2 GLY 30 - HA THR 8 lone 4 70 - 5 - HA2 GLY 97 - HA THR 8 lone 2 93 - 2 - Peak 8686 from cnoeabs.peaks (5.01, 1.08, 21.11 ppm; 4.17 A): 2 out of 4 assignments used, quality = 0.61: HA GLN 27 + QG2 THR 8 OK 56 96 - 59 - 3.9/8032=15, 3.9/8693=12...(12) HA PRO 35 + QG2 THR 8 OK 10 68 - 16 - 2.3/8693=5, 3.8/8032=4...(4) HA PHE 40 - QG2 THR 8 lone 9 95 - 10 - 3.7/9219=3, 5.6/8025=2 HA SER 34 - QG2 THR 8 poor 6 59 - 10 - 9073/8030=4, 3.0/8028=4, ~8684=1 Peak 8687 from cnoeabs.peaks (0.74, 4.59, 61.25 ppm; 3.79 A): 3 out of 7 assignments used, quality = 0.86: QG2 VAL 29 + HA THR 8 OK 55 96 - 57 - 8196/3.2=17, 8689/3.0=12...(9) QG1 VAL 29 + HA THR 8 OK 53 98 - 54 - 9061/3.2=14, 2.1/9072=10...(9) QD1 ILE 11 + HA THR 8 OK 33 84 - 39 - 2.1/94=6, 186=5...(17) QD1 ILE 23 - HA THR 8 lone 7 97 - 7 - 5.0/8923=1, 8030/3.2=1 QD2 LEU 109 - HA THR 8 lone 5 97 - 5 - QG2 VAL 69 - HA THR 8 lone 4 59 - 6 - 10474/3.2=1 HB3 LEU 55 - HA THR 8 lone 3 79 - 4 - Peak 8688 from cnoeabs.peaks (0.83, 4.08, 69.80 ppm; 4.24 A): 5 out of 16 assignments used, quality = 0.90: QG2 ILE 11 + HB THR 8 OK 49 92 - 54 - 8690/2.1=9, ~8691=7...(21) QG2 VAL 6 + HB THR 8 OK 49 100 - 49 - 8673/2.1=10, 2.1/53=7...(14) QG1 VAL 6 + HB THR 8 OK 48 98 - 49 - 8673/2.1=10, 2.1/53=7...(14) QD1 LEU 51 + HB THR 8 OK 17 84 - 20 - 3.1/99=3, 8690/2.1=3...(7) QG2 VAL 102 + HB THR 8 OK 11 99 - 11 - ~8693=3, 8690/2.1=2 QD1 LEU 109 - HB THR 8 lone 8 99 - 8 - 8690/2.1=2, 2.1/8689=1 QD1 LEU 12 - HB THR 8 lone 7 96 - 7 - 8690/2.1=2 QD1 ILE 67 - HB THR 8 lone 6 77 - 8 - ~8691=2, 8690/2.1=2, 2132/4.2=1 HG2 LYS 52 - HB THR 8 lone 6 61 - 9 - 4.9/96=3, 1528/4.0=3 QG2 VAL 25 - HB THR 8 lone 6 96 - 6 - 8690/2.1=1 QD2 LEU 17 - HB THR 8 lone 5 98 - 5 - 8690/2.1=1 QD1 LEU 17 - HB THR 8 lone 5 100 - 5 - QG2 ILE 23 - HB THR 8 lone 5 81 - 6 - 3.3/8689=1 HG LEU 15 - HB THR 8 lone 3 99 - 4 - HB2 LYS 84 - HB THR 8 lone 3 100 - 3 - HD2 LYS 98 - HB THR 8 lone 3 65 - 5 - Peak 8689 from cnoeabs.peaks (0.72, 4.08, 69.80 ppm; 4.04 A): 2 out of 5 assignments used, quality = 0.80: QG2 VAL 29 + HB THR 8 OK 62 100 - 63 - 8030/2.1=25, ~9061=13...(9) QG1 VAL 29 + HB THR 8 OK 48 79 - 61 - 8030/2.1=17, ~8030=16...(9) QD2 LEU 109 - HB THR 8 lone 4 75 - 6 - 2.1/8688=1, 8030/2.1=1 QD1 ILE 23 - HB THR 8 lone 4 75 - 6 - 8030/2.1=2, 8687/3.0=1 QG2 VAL 21 - HB THR 8 lone 3 82 - 4 - 8030/2.1=1 Peak 8690 from cnoeabs.peaks (0.83, 1.08, 21.11 ppm; 3.57 A): 5 out of 16 assignments used, quality = 0.86: QG2 VAL 6 + QG2 THR 8 OK 43 100 - 44 - 8673=11, 2.1/8673=9...(12) QG2 ILE 11 + QG2 THR 8 OK 43 92 - 47 - 2.1/8691=8, 3.2/102=6...(22) QG1 VAL 6 + QG2 THR 8 OK 42 98 - 44 - 8673=11, 2.1/8673=9...(12) QD1 LEU 51 + QG2 THR 8 OK 14 84 - 16 - 8688/2.1=2, 10291/3.2=2...(7) QG2 VAL 102 + QG2 THR 8 OK 11 99 - 12 - 2.1/8693=3, 11210/8030=1 QD1 LEU 12 - QG2 THR 8 lone 7 96 - 8 - 4.7/6099=1 QD1 LEU 109 - QG2 THR 8 lone 7 99 - 7 - 11210/8030=1, 2.1/8030=1 QD1 ILE 67 - QG2 THR 8 lone 7 77 - 9 - 2.1/8691=2 QG2 VAL 25 - QG2 THR 8 lone 6 96 - 6 - QD2 LEU 17 - QG2 THR 8 lone 5 98 - 6 - QD1 LEU 17 - QG2 THR 8 lone 4 100 - 4 - HG2 LYS 52 - QG2 THR 8 lone 4 61 - 7 - 4.9/101=2, 1528/4.0=2 QG2 ILE 23 - QG2 THR 8 lone 4 81 - 5 - 3.3/8030=1 HD2 LYS 98 - QG2 THR 8 lone 3 65 - 5 - HG LEU 15 - QG2 THR 8 lone 3 99 - 3 - HB2 LYS 84 - QG2 THR 8 lone 3 100 - 3 - Peak 8691 from cnoeabs.peaks (1.61, 1.08, 21.11 ppm; 4.04 A): 5 out of 17 assignments used, quality = 0.74: HB ILE 11 + QG2 THR 8 OK 41 87 - 48 - 2.1/8690=8, 3.0/102=7...(19) HB ILE 28 + QG2 THR 8 OK 32 98 - 33 - 751/4.1=7, 3.9/105=7...(9) HB2 GLN 50 + QG2 THR 8 OK 13 94 - 14 - 3.0/8032=3, 4.0/101=3...(5) HB2 LEU 70 + QG2 THR 8 OK 13 100 - 13 - 4.0/8022=3, 1.8/8031=2...(4) HD2 LYS 58 + QG2 THR 8 OK 12 97 - 12 - ~1816=2, 1805/2.1=1...(4) HG13 ILE 67 - QG2 THR 8 lone 10 99 - 10 - 2.1/8690=1 HB2 LEU 55 - QG2 THR 8 lone 6 100 - 6 - HD3 LYS 31 - QG2 THR 8 lone 5 95 - 5 - HD2 LYS 31 - QG2 THR 8 lone 5 95 - 5 - HB2 ARG 66 - QG2 THR 8 lone 4 94 - 4 - HB3 LYS 13 - QG2 THR 8 lone 3 100 - 3 - QB ALA 62 - QG2 THR 8 lone 2 75 - 3 - HB2 ARG 44 - QG2 THR 8 lone 2 97 - 2 - HB3 PRO 43 - QG2 THR 8 lone 1 70 - 2 - HG13 ILE 77 - QG2 THR 8 lone 1 70 - 1 - HG2 ARG 44 - QG2 THR 8 lone 1 70 - 1 - HG3 ARG 44 - QG2 THR 8 lone 1 65 - 1 - Peak 8693 from cnoeabs.peaks (2.19, 1.08, 21.11 ppm; 4.19 A): 5 out of 8 assignments used, quality = 0.83: HG3 GLN 27 + QG2 THR 8 OK 68 100 - 68 - 1.8/8032=24, 3.5/8026=18...(11) HB2 PRO 35 + QG2 THR 8 OK 20 100 - 20 - 2.3/8032=5, 2.3/8686=4...(7) HB VAL 102 + QG2 THR 8 OK 17 100 - 17 - 2.1/8690=2, 8195/8030=2...(6) HG2 GLU 63 + QG2 THR 8 OK 12 95 - 12 - 3.0/8032=3, 3.0/8031=2 HG3 GLU 63 + QG2 THR 8 OK 12 94 - 12 - 3.0/8032=3, 3.0/8031=2 HG2 GLU 110 - QG2 THR 8 lone 5 85 - 5 - 1.8/8032=1 HG3 GLN 96 - QG2 THR 8 lone 4 99 - 4 - HB2 ASN 20 - QG2 THR 8 lone 3 92 - 3 - Peak 8694 from cnoeabs.peaks (7.03, 4.08, 69.80 ppm; 4.59 A): 5 out of 7 assignments used, quality = 0.73: QD PHE 10 + HB THR 8 OK 50 98 - 52 - 2.2/8021=21, 8025/2.1=17...(4) H LYS 58 + HB THR 8 OK 18 92 - 20 - 6746=3, 8025/2.1=2...(10) QE PHE 40 + HB THR 8 OK 14 68 - 20 - 8025/2.1=5, ~9219=3...(7) HD21 ASN 68 + HB THR 8 OK 13 87 - 15 - 8446/2.1=7, ~9774=6 QE PHE 99 + HB THR 8 OK 12 94 - 13 - 8025/2.1=5, ~8023=3...(4) HE21 GLN 81 - HB THR 8 lone 8 100 - 8 - 8025/2.1=3, ~8023=2 HE22 GLN 72 - HB THR 8 lone 3 77 - 4 - 8025/2.1=2 Peak 8695 from cnoeabs.peaks (8.18, 4.08, 69.80 ppm; 4.22 A): 4 out of 6 assignments used, quality = 0.82: H PHE 10 + HB THR 8 OK 54 100 - 54 - 8042/2.1=22, 4.6/100=13...(7) H VAL 29 + HB THR 8 OK 42 95 - 45 - 4.0/8689=13, 8022/2.1=12...(7) H VAL 6 + HB THR 8 OK 23 65 - 35 - 4.0/8688=5, 4.0/8688=5...(10) H LEU 70 + HB THR 8 OK 12 100 - 12 - 8022/2.1=5, 6066/4.2=2 H PHE 79 - HB THR 8 lone 8 94 - 8 - 8022/2.1=2, 6066/4.2=1 HE3 TRP 42 - HB THR 8 lone 4 97 - 4 - 8022/2.1=1 Peak 8697 from cnoeabs.peaks (7.04, 4.47, 57.99 ppm; 3.99 A): 3 out of 32 assignments used, quality = 0.71: QD PHE 10 + HA SER 9 OK 49 100 - 49 - 4.5/6069=18, 3.7/8703=10...(10) QE PHE 99 + HA VAL 21 OK 29 67 - 43 - ~10856=9, ~10168=6...(12) QE PHE 99 + HA SER 9 OK 21 100 - 21 - 8701/3.0=4, 8701/3.0=4...(7) QD PHE 10 - HA VAL 21 poor 9 68 - 13 - 4.5/6069=3, 3.7/8703=2...(6) HD21 ASN 68 - HA SER 9 lone 9 98 - 9 - 6075/3.6=4, 8446/10280=1 HE22 GLN 72 - HA SER 9 lone 7 93 - 8 - 6075/3.6=3 QE PHE 40 - HA SER 9 lone 7 87 - 8 - 6075/3.6=3 HE22 GLN 72 - HA SER 107 lone 6 89 - 6 - 9876/3.0=2, 1.7/8698=1...(4) H LYS 58 - HA SER 9 lone 6 75 - 7 - 8699/2.9=1 HE21 GLN 81 - HA SER 9 lone 5 96 - 5 - 6075/3.6=1 QD PHE 10 - HA SER 107 lone 4 98 - 4 - HD21 ASN 68 - HA SER 107 lone 3 94 - 3 - HE22 GLN 72 - HA SER 4 lone 3 79 - 4 - 9876/3.0=1 QD PHE 10 - HA SER 4 lone 3 89 - 3 - HD21 ASN 68 - HA SER 4 lone 2 84 - 3 - HH2 TRP 48 - HA SER 9 lone 2 68 - 3 - 6075/3.6=1 HE21 GLN 81 - HA SER 107 lone 2 92 - 2 - QE PHE 99 - HA SER 107 lone 2 97 - 2 - HD21 ASN 68 - HA VAL 21 lone 1 63 - 2 - QE PHE 40 - HA VAL 21 lone 1 53 - 3 - HH2 TRP 48 - HA VAL 21 lone 1 39 - 4 - HE21 GLN 81 - HA VAL 21 lone 1 61 - 2 - HE22 GLN 72 - HA VAL 21 lone 1 58 - 2 - HE21 GLN 81 - HA SER 4 lone 1 82 - 1 - QE PHE 99 - HA SER 4 lone 1 88 - 1 - H LYS 58 - HA VAL 21 lone 1 44 - 2 - QE PHE 40 - HA SER 107 lone 1 82 - 1 - QE PHE 40 - HA SER 4 lone 1 72 - 1 - H LYS 58 - HA SER 107 lone 1 71 - 1 - HH2 TRP 48 - HA SER 107 lone 1 63 - 1 - H LYS 58 - HA SER 4 lone 1 61 - 1 - HH2 TRP 48 - HA SER 4 lone 1 54 - 1 - Peak 8698 from cnoeabs.peaks (6.95, 4.47, 57.99 ppm; 4.83 A): 4 out of 40 assignments used, quality = 0.49: HZ PHE 99 + HA SER 9 OK 18 94 - 19 - 2.2/8697=5, ~8701=3...(5) HZ PHE 99 + HA VAL 21 OK 18 59 - 30 - 10855/3.2=8, 2.2/8697=7...(7) H LEU 17 + HA VAL 21 OK 16 48 - 33 - 8841=21, ~8873=3...(8) QE PHE 41 + HA VAL 21 OK 11 60 - 18 - 11151/5.0=11, ~10862=3, ~10865=1 HE21 GLN 72 - HA SER 107 lone 8 97 - 8 - 9874/3.0=2, ~9876=2...(4) HE21 GLN 72 - HA SER 9 lone 6 100 - 6 - 1.7/8697=2 H LEU 17 - HA SER 9 lone 6 81 - 7 - 8841=4 H ALA 57 - HA VAL 21 poor 5 48 - 11 - 6731/3.5=2, 9540/3.2=1...(6) HE21 GLN 72 - HA SER 4 lone 4 88 - 5 - 9874/3.0=1, ~9876=1 H ALA 57 - HA SER 9 lone 4 81 - 5 - 6733/2.9=1 HZ3 TRP 48 - HA VAL 21 lone 4 65 - 6 - H ILE 61 - HA VAL 21 lone 4 55 - 7 - 11151/5.0=4 H LEU 17 - HA SER 107 lone 3 76 - 4 - 8841=2 H ILE 61 - HA SER 107 lone 3 85 - 4 - 6799/3.0=1 HZ3 TRP 48 - HA SER 9 lone 3 99 - 3 - HE22 GLN 19 - HA SER 9 lone 3 97 - 3 - H LEU 17 - HA SER 4 lone 3 66 - 4 - 8841=2 HE21 GLN 72 - HA VAL 21 lone 2 67 - 3 - QE PHE 41 - HA SER 9 lone 2 95 - 2 - HZ3 TRP 48 - HA SER 107 lone 2 95 - 2 - H ILE 61 - HA SER 9 lone 2 90 - 2 - HE22 GLN 19 - HA VAL 21 lone 2 63 - 3 - HD2 HIS 7 - HA SER 9 lone 2 100 - 2 - HE22 GLN 19 - HA SER 107 lone 2 93 - 2 - HZ PHE 99 - HA SER 107 lone 2 90 - 2 - HD22 ASN 108 - HA SER 9 lone 2 100 - 2 - HE22 GLN 19 - HA SER 4 lone 2 84 - 2 - H ILE 61 - HA SER 4 lone 2 75 - 2 - HZ3 TRP 48 - HA SER 4 lone 2 86 - 2 - HD22 ASN 108 - HA VAL 21 lone 1 67 - 2 - QE PHE 41 - HA SER 107 lone 1 91 - 2 - HD2 HIS 7 - HA VAL 21 lone 1 67 - 2 - HZ PHE 99 - HA SER 4 lone 1 80 - 2 - HD2 HIS 7 - HA SER 107 lone 1 97 - 1 - H ALA 57 - HA SER 107 lone 1 76 - 2 - QE PHE 41 - HA SER 4 lone 1 81 - 2 - HD22 ASN 108 - HA SER 107 lone 1 98 - 1 - HD2 HIS 7 - HA SER 4 lone 1 88 - 1 - HD22 ASN 108 - HA SER 4 lone 1 89 - 1 - H ALA 57 - HA SER 4 lone 1 66 - 2 - Peak 8700 from cnoeabs.peaks (7.25, 3.65, 64.29 ppm; 4.38 A): 4 out of 18 assignments used, quality = 0.88: QE PHE 10 + HB2 SER 9 OK 52 100 - 52 - 8726/4.3=11, 2.2/8701=9...(11) QE PHE 10 + HB3 SER 9 OK 52 100 - 52 - 8726/4.3=11, 2.2/8701=9...(11) H PHE 99 + HB2 SER 9 OK 29 100 - 29 - 10703=5, 10703/1.8=4...(9) H PHE 99 + HB3 SER 9 OK 29 100 - 29 - 10703=5, 10703/1.8=4...(10) HZ PHE 79 - HB3 SER 9 lone 8 100 - 8 - 8726/4.3=2, 3.8/5669=1 HZ PHE 79 - HB2 SER 9 lone 8 100 - 8 - 8726/4.3=2, 3.8/5669=1 HH2 TRP 60 - HB3 SER 9 lone 6 99 - 6 - 8726/4.3=2 HH2 TRP 60 - HB2 SER 9 lone 6 99 - 6 - 8726/4.3=2 HZ3 TRP 60 - HB3 SER 9 lone 4 77 - 5 - 8726/4.3=2 HZ3 TRP 60 - HB2 SER 9 lone 4 77 - 5 - 8726/4.3=2 HE3 TRP 48 - HB2 SER 9 lone 3 90 - 3 - 8726/4.3=1 HE3 TRP 48 - HB3 SER 9 lone 3 89 - 3 - 8726/4.3=1 HE22 GLN 86 - HB3 SER 9 lone 2 89 - 3 - HE22 GLN 86 - HB2 SER 9 lone 2 90 - 3 - HH2 TRP 42 - HB2 SER 9 lone 2 84 - 2 - HH2 TRP 42 - HB3 SER 9 lone 2 84 - 2 - HZ3 TRP 80 - HB3 SER 9 lone 2 69 - 2 - HZ3 TRP 80 - HB2 SER 9 lone 2 70 - 2 - Peak 8701 from cnoeabs.peaks (7.04, 3.65, 64.29 ppm; 3.91 A): 4 out of 14 assignments used, quality = 0.84: QD PHE 10 + HB2 SER 9 OK 45 100 - 46 - 6075/4.3=11, 3.7/8702=8...(10) QD PHE 10 + HB3 SER 9 OK 45 100 - 46 - 6075/4.3=11, 3.7/8702=8...(10) QE PHE 99 + HB2 SER 9 OK 26 98 - 27 - 2.2/10733=4, 8697/3.0=3...(12) QE PHE 99 + HB3 SER 9 OK 26 97 - 27 - 2.2/10733=4, 8697/3.0=3...(12) HD21 ASN 68 - HB2 SER 9 lone 6 93 - 7 - 6075/4.3=3, 8697/3.0=1 HD21 ASN 68 - HB3 SER 9 lone 6 93 - 7 - 6075/4.3=3, 8697/3.0=1 QE PHE 40 - HB2 SER 9 lone 6 77 - 8 - 6075/4.3=2, 8697/3.0=1 QE PHE 40 - HB3 SER 9 lone 6 77 - 8 - 6075/4.3=2, 8697/3.0=1 H LYS 58 - HB3 SER 9 lone 5 85 - 6 - 8699/4.0=1 H LYS 58 - HB2 SER 9 lone 5 85 - 6 - 8699/4.0=1 HE22 GLN 72 - HB2 SER 9 lone 5 85 - 6 - 6075/4.3=2, 8697/3.0=1 HE22 GLN 72 - HB3 SER 9 lone 5 85 - 6 - 6075/4.3=2, 8697/3.0=1 HE21 GLN 81 - HB3 SER 9 lone 4 99 - 4 - 6075/4.3=1 HE21 GLN 81 - HB2 SER 9 lone 4 99 - 4 - 6075/4.3=1 Peak 8702 from cnoeabs.peaks (5.30, 3.65, 64.29 ppm; 4.43 A): 4 out of 4 assignments used, quality = 0.93: HA PHE 10 + HB2 SER 9 OK 69 95 - 73 - 3.0/6070=17, ~6069=13...(16) HA PHE 10 + HB3 SER 9 OK 69 95 - 73 - 3.0/6070=17, ~6069=13...(16) HA ASP 26 + HB3 SER 9 OK 18 99 - 18 - 6072/4.3=8, 8703/3.0=3...(4) HA ASP 26 + HB2 SER 9 OK 18 99 - 18 - 6072/4.3=8, 8703/3.0=3...(4) Peak 8703 from cnoeabs.peaks (5.33, 4.47, 57.99 ppm; 4.70 A): 4 out of 16 assignments used, quality = 0.86: HA PHE 10 + HA SER 9 OK 76 98 - 78 - 3.0/6069=33, 8729/2.9=11...(17) HA ASP 26 + HA SER 9 OK 23 92 - 25 - 6072/3.6=10, 8176/9035=2...(9) HA PHE 10 + HA VAL 21 OK 15 64 - 23 - 3.0/6069=5, 8717/3.2=4...(8) HA VAL 14 + HA VAL 21 OK 11 44 - 26 - ~8120=5, ~10854=5...(8) HA PHE 10 - HA SER 107 lone 5 95 - 5 - 3.0/6069=2 HA ASP 26 - HA VAL 21 lone 5 57 - 8 - 9034/9031=2, 8176/9035=1...(4) HA VAL 14 - HA SER 9 lone 4 75 - 6 - HA PHE 10 - HA SER 4 lone 4 85 - 4 - HG1 THR 37 - HA VAL 21 lone 3 46 - 5 - ~9176=2, ~8258=1 HA ASP 26 - HA SER 107 lone 2 88 - 2 - HG1 THR 37 - HA SER 9 lone 2 79 - 2 - HA ASP 26 - HA SER 4 lone 2 77 - 2 - HA VAL 14 - HA SER 107 lone 1 71 - 1 - HG1 THR 37 - HA SER 107 lone 1 74 - 1 - HA VAL 14 - HA SER 4 lone 1 61 - 1 - HG1 THR 37 - HA SER 4 lone 1 65 - 1 - Peak 8704 from cnoeabs.peaks (1.62, 4.47, 57.99 ppm; 3.60 A): 6 out of 52 assignments used, quality = 0.93: HB ILE 28 + HA SER 9 OK 74 100 - 74 - 9031=20, 8171/3.0=10...(28) HB ILE 28 + HA VAL 21 OK 40 68 - 59 - 9031=13, 757/3.2=8...(24) HB ILE 11 + HA SER 9 OK 32 98 - 33 - 2.1/10738=4, 8710/3.6=4...(15) HG13 ILE 67 + HA SER 9 OK 14 91 - 16 - 2.1/8705=2, 8710/3.6=2...(6) HB2 LEU 55 + HA VAL 21 OK 12 62 - 19 - 1662/3.5=3, ~1671=2...(7) HB2 LEU 70 + HA SER 9 OK 11 98 - 11 - 2205/3.6=4, 4.0/110=1 HB ILE 11 - HA VAL 21 poor 10 64 - 15 - 8761/3.2=3, ~8762=2...(5) HB2 LEU 55 - HA SER 9 lone 9 96 - 9 - 8710/3.6=1 HB2 ARG 66 - HA SER 9 lone 7 77 - 9 - HB ILE 28 - HA SER 107 lone 5 98 - 5 - 9031=1 HD2 LYS 58 - HA SER 9 lone 5 100 - 5 - HB2 GLN 50 - HA SER 9 lone 4 100 - 4 - HD3 LYS 31 - HA SER 9 lone 4 100 - 4 - HD2 LYS 31 - HA SER 9 lone 4 100 - 4 - HB3 PRO 43 - HA SER 107 lone 4 85 - 4 - HB2 ARG 66 - HA VAL 21 lone 4 45 - 8 - ~9709=1, ~11273=1 HB ILE 28 - HA SER 4 lone 3 89 - 3 - HB3 LYS 13 - HA SER 9 lone 3 93 - 3 - HG13 ILE 67 - HA VAL 21 lone 2 56 - 4 - HB ILE 11 - HA SER 107 lone 2 95 - 2 - HB3 PRO 43 - HA VAL 21 lone 2 55 - 4 - ~11066=1 HB2 LEU 70 - HA VAL 21 lone 2 63 - 3 - HB2 ARG 44 - HA SER 9 lone 2 100 - 2 - HB ILE 11 - HA SER 4 lone 2 85 - 2 - HB3 PRO 43 - HA SER 9 lone 1 90 - 2 - HB3 PRO 43 - HA SER 4 lone 1 75 - 2 - HD2 LYS 58 - HA VAL 21 lone 1 68 - 2 - HB2 LEU 70 - HA SER 107 lone 1 94 - 1 - HB2 GLN 50 - HA VAL 21 lone 1 67 - 2 - HG13 ILE 67 - HA SER 107 lone 1 86 - 1 - HG13 ILE 67 - HA SER 4 lone 1 76 - 1 - HB2 LEU 70 - HA SER 4 lone 1 84 - 1 - HD2 LYS 58 - HA SER 107 lone 1 98 - 1 - HB2 LEU 55 - HA SER 107 lone 1 93 - 1 - HD3 LYS 31 - HA SER 4 lone 1 89 - 1 - HD2 LYS 31 - HA SER 4 lone 1 89 - 1 - HD2 LYS 31 - HA VAL 21 lone 1 67 - 1 - HD3 LYS 31 - HA VAL 21 lone 1 67 - 1 - HD2 LYS 58 - HA SER 4 lone 1 89 - 1 - HB3 LYS 13 - HA VAL 21 lone 1 58 - 1 - HB2 GLN 50 - HA SER 107 lone 1 97 - 1 - HD3 LYS 31 - HA SER 107 lone 1 98 - 1 - HD2 LYS 31 - HA SER 107 lone 1 98 - 1 - HB2 ARG 44 - HA SER 107 lone 1 98 - 1 - HB2 ARG 44 - HA VAL 21 lone 1 68 - 1 - HB2 ARG 44 - HA SER 4 lone 1 89 - 1 - HB3 LYS 13 - HA SER 107 lone 1 89 - 1 - HB2 GLN 50 - HA SER 4 lone 1 88 - 1 - HB2 LEU 55 - HA SER 4 lone 1 83 - 1 - HB2 ARG 66 - HA SER 107 lone 1 73 - 1 - HB3 LYS 13 - HA SER 4 lone 0 79 - 1 - HB2 ARG 66 - HA SER 4 lone 0 63 - 1 - Peak 8705 from cnoeabs.peaks (0.81, 4.47, 57.99 ppm; 3.86 A): 7 out of 72 assignments used, quality = 0.85: QG2 ILE 28 + HA SER 9 OK 54 73 - 73 - 2.1/9031=16, 3.2/8173=11...(27) QG2 ILE 28 + HA VAL 21 OK 26 43 - 62 - 2.1/9031=11, 8141/3.2=10...(20) QG2 ILE 11 + HA SER 9 OK 22 63 - 35 - 8737/3.6=5, 2.1/8704=4...(16) QD1 ILE 67 + HA SER 9 OK 19 98 - 19 - 9750/3.0=3, 9750/3.0=3...(6) HG LEU 15 + HA VAL 21 OK 12 49 - 25 - ~6277=5, 11190/3.5=4...(8) QD1 LEU 17 + HA VAL 21 OK 12 55 - 21 - 4.8/8841=8, 11149/3.2=3...(9) QD2 LEU 17 + HA VAL 21 OK 11 46 - 24 - 4.8/8841=8, 10211/3.2=4...(9) QG2 VAL 69 - HA SER 9 poor 10 68 - 14 - 2187/3.6=6, 4.2/110=1...(4) QG2 VAL 6 - HA SER 9 poor 9 87 - 11 - 8673/10280=1, ~6061=1...(5) QG2 VAL 25 - HA VAL 21 poor 9 41 - 22 - 11149/3.2=3, ~8947=3...(11) HG2 LYS 52 - HA VAL 21 poor 9 56 - 16 - 11149/3.2=4, 11148/3.2=2...(6) QG2 ILE 90 - HA VAL 21 poor 9 41 - 21 - 8141/3.2=4, 11149/3.2=2...(6) QG2 ILE 23 - HA VAL 21 poor 8 65 - 13 - 8141/3.2=3, ~11194=2...(6) QG2 ILE 90 - HA SER 9 poor 8 71 - 12 - 3.2/8706=2, 9036=1, 766/3.6=1 QG1 VAL 6 - HA SER 9 poor 8 79 - 11 - 8673/10280=1, ~6061=1...(5) QD2 LEU 36 - HA SER 9 lone 8 87 - 9 - 8709/3.6=2, 9161/8703=1 HG2 LYS 52 - HA SER 9 lone 7 91 - 7 - 8709/3.6=1 QD2 LEU 36 - HA VAL 21 poor 6 53 - 12 - 8248/3.2=3, 11149/3.2=2...(6) QG2 ILE 23 - HA SER 9 lone 6 99 - 6 - QG2 ILE 11 - HA VAL 21 poor 6 36 - 16 - 8762/3.2=3, ~8761=2...(7) QG2 VAL 102 - HA VAL 21 lone 5 51 - 10 - 10211/3.2=3, 11149/3.2=2...(4) HB2 LYS 84 - HA SER 107 lone 4 82 - 5 - 10737/3.0=2, 10737/3.0=2 QG2 ILE 28 - HA SER 107 lone 4 69 - 5 - 2.1/9031=1 QG2 VAL 69 - HA SER 107 lone 4 63 - 6 - QD1 ILE 67 - HA VAL 21 lone 3 63 - 5 - QD1 LEU 17 - HA SER 9 lone 3 90 - 3 - 4.8/8841=1 QG2 VAL 6 - HA VAL 21 lone 3 53 - 5 - QG2 VAL 102 - HA SER 9 lone 3 85 - 3 - QD2 LEU 17 - HA SER 9 lone 3 79 - 4 - 4.8/8841=1 QD1 LEU 12 - HA VAL 21 lone 3 43 - 6 - ~8072=2, 11148/3.2=1 QG1 VAL 6 - HA VAL 21 lone 3 46 - 5 - QD1 LEU 17 - HA SER 107 lone 2 85 - 3 - QD2 LEU 17 - HA SER 107 lone 2 74 - 3 - QG2 VAL 25 - HA SER 9 lone 2 71 - 3 - QG2 ILE 28 - HA SER 4 lone 2 60 - 3 - HB2 LYS 84 - HA VAL 21 lone 2 53 - 4 - QD1 LEU 17 - HA SER 4 lone 2 75 - 3 - QD2 LEU 17 - HA SER 4 lone 2 65 - 3 - HB2 LYS 84 - HA SER 4 lone 2 72 - 2 - 10737/3.0=1 HG LEU 15 - HA SER 9 lone 2 82 - 2 - QG2 VAL 69 - HA SER 4 lone 2 54 - 3 - QD1 ILE 67 - HA SER 107 lone 2 94 - 2 - QG2 ILE 11 - HA SER 107 lone 2 59 - 3 - QD1 ILE 67 - HA SER 4 lone 1 84 - 2 - QD1 LEU 109 - HA VAL 21 lone 1 49 - 3 - QG2 VAL 69 - HA VAL 21 lone 1 39 - 4 - QG2 VAL 6 - HA SER 107 lone 1 82 - 2 - QG2 ILE 23 - HA SER 107 lone 1 95 - 1 - QD1 LEU 109 - HA SER 9 lone 1 82 - 2 - QG1 VAL 6 - HA SER 107 lone 1 74 - 2 - QG2 VAL 102 - HA SER 107 lone 1 81 - 1 - HB2 LYS 84 - HA SER 9 lone 1 87 - 1 - HG LEU 15 - HA SER 107 lone 1 78 - 2 - QG2 VAL 6 - HA SER 4 lone 1 72 - 2 - QD1 LEU 12 - HA SER 9 lone 1 73 - 2 - QG2 VAL 25 - HA SER 107 lone 1 67 - 2 - QD1 LEU 12 - HA SER 107 lone 1 69 - 2 - QG2 ILE 23 - HA SER 4 lone 1 86 - 1 - QG1 VAL 6 - HA SER 4 lone 1 65 - 2 - QG2 ILE 11 - HA SER 4 lone 1 51 - 2 - QD2 LEU 36 - HA SER 107 lone 1 82 - 1 - HG2 LYS 52 - HA SER 107 lone 1 86 - 1 - QG2 ILE 90 - HA SER 107 lone 1 67 - 1 - QG2 VAL 102 - HA SER 4 lone 1 71 - 1 - QD1 LEU 109 - HA SER 107 lone 1 78 - 1 - HG2 LYS 52 - HA SER 4 lone 1 76 - 1 - QD2 LEU 36 - HA SER 4 lone 1 72 - 1 - HG LEU 15 - HA SER 4 lone 1 68 - 1 - QD1 LEU 12 - HA SER 4 lone 1 60 - 1 - QD1 LEU 109 - HA SER 4 lone 1 68 - 1 - QG2 ILE 90 - HA SER 4 lone 1 58 - 1 - QG2 VAL 25 - HA SER 4 lone 1 58 - 1 - Peak 8706 from cnoeabs.peaks (0.68, 4.47, 57.99 ppm; 3.43 A): 4 out of 12 assignments used, quality = 0.94: QD1 ILE 28 + HA SER 9 OK 70 100 - 70 - 8173=16, 8043/3.6=11...(27) QG2 VAL 21 + HA VAL 21 OK 59 59 - 100 - 3.2=100 QD1 ILE 28 + HA VAL 21 OK 38 68 - 56 - 8173=12, 581/3.0=7...(19) QG2 VAL 21 + HA SER 9 OK 26 94 - 28 - 590=6, 2.1/578=3...(9) QD1 ILE 90 - HA SER 9 OK 16 94 - 17 - 8043/3.6=4, 8173=3...(5) QD1 ILE 90 - HA VAL 21 OK 13 59 - 22 - 10933/3.0=4, 8173=3...(5) QD1 ILE 28 - HA SER 107 lone 5 98 - 5 - 8173=1 QG2 VAL 21 - HA SER 107 lone 3 90 - 3 - QD1 ILE 28 - HA SER 4 lone 3 89 - 3 - QD1 ILE 90 - HA SER 107 lone 1 90 - 2 - QD1 ILE 90 - HA SER 4 lone 1 80 - 1 - QG2 VAL 21 - HA SER 4 lone 1 80 - 1 - Peak 8711 from cnoeabs.peaks (1.98, 5.32, 56.62 ppm; 4.74 A): 3 out of 17 assignments used, quality = 0.99: HB VAL 69 + HA PHE 10 OK 87 98 - 89 - 2.1/9803=37, 2.1/9802=24...(22) HB3 GLN 27 + HA PHE 10 OK 75 100 - 75 - 3.0/8045=20, 4.6/8176=17...(16) HB2 GLN 27 + HA PHE 10 OK 74 99 - 75 - 3.0/8045=20, 4.6/8176=17...(16) HB3 LEU 70 - HA PHE 10 OK 36 67 - 54 - 4.0/121=8, 1.8/8712=5...(19) HB ILE 90 - HA PHE 10 OK 29 100 - 29 - 3.2/8717=7, ~8043=4...(7) HB2 GLN 72 - HA PHE 10 OK 26 99 - 26 - 3.0/124=4, 2289/3.0=4...(9) HG13 ILE 90 - HA PHE 10 OK 22 77 - 28 - 2.1/8717=8, ~8043=6...(6) HB2 LYS 31 - HA PHE 10 OK 14 100 - 14 - 9004=1, 3.6/8712=1...(4) HB3 PRO 100 - HA PHE 10 OK 12 98 - 12 - 10179/3.7=2 HB VAL 6 - HA PHE 10 lone 9 99 - 9 - 52/3.0=2 HG3 PRO 100 - HA PHE 10 lone 8 90 - 9 - 10727/3.7=1, ~6070=1 HG2 PRO 100 - HA PHE 10 lone 8 90 - 9 - 10727/3.7=1, ~6070=1 HB2 GLU 94 - HA PHE 10 lone 6 100 - 6 - 2190/9803=1 HB2 GLU 54 - HA PHE 10 lone 5 82 - 6 - HB3 GLN 19 - HA PHE 10 lone 4 100 - 4 - HB3 GLU 101 - HA PHE 10 lone 2 63 - 4 - HB3 GLN 89 - HA PHE 10 lone 2 77 - 3 - Peak 8712 from cnoeabs.peaks (1.62, 5.32, 56.62 ppm; 4.62 A): 3 out of 13 assignments used, quality = 0.99: HB ILE 28 + HA PHE 10 OK 90 100 - 90 - 9034=26, 3.9/8176=19...(34) HB ILE 11 + HA PHE 10 OK 86 98 - 88 - 4.0/6081=25, 2.1/8060=21...(27) HB2 LEU 70 + HA PHE 10 OK 50 98 - 51 - 4.0/121=8, 2205/3.0=7...(15) HG13 ILE 67 - HA PHE 10 OK 33 91 - 36 - 1.8/8713=4, ~9732=3...(12) HB2 LEU 55 - HA PHE 10 OK 25 96 - 26 - 1.8/8716=2, 8710/3.0=2...(10) HD2 LYS 58 - HA PHE 10 OK 21 100 - 21 - 3.0/8713=2, 9571/5.6=2...(7) HB3 LYS 13 - HA PHE 10 OK 20 93 - 22 - 3.0/10801=5, 3.0/10801=5...(6) HB2 GLN 50 - HA PHE 10 OK 15 100 - 15 - 1.8/11234=3, 6088/3.6=3 HB2 ARG 66 - HA PHE 10 OK 15 77 - 20 - 4.7/8729=3, 2.9/8713=3...(7) HD3 LYS 31 - HA PHE 10 OK 14 100 - 14 - 6088/3.6=2, 8710/3.0=1 HD2 LYS 31 - HA PHE 10 OK 14 100 - 14 - 6088/3.6=2, 8710/3.0=1 HB2 ARG 44 - HA PHE 10 lone 5 100 - 5 - HB3 PRO 43 - HA PHE 10 lone 4 90 - 4 - Peak 8713 from cnoeabs.peaks (1.27, 5.32, 56.62 ppm; 5.02 A): 2 out of 10 assignments used, quality = 0.97: HG12 ILE 28 + HA PHE 10 OK 93 100 - 93 - 9042=24, 3.0/9034=20...(37) HD2 LYS 52 + HA PHE 10 OK 52 77 - 67 - 3.0/123=8, 2.9/8714=6...(34) HG12 ILE 67 - HA PHE 10 OK 33 84 - 39 - ~9732=4, 3.2/8715=4...(12) HG2 ARG 66 - HA PHE 10 OK 23 95 - 25 - 2.8/123=3, 2058/3.0=3...(8) HG2 LYS 58 - HA PHE 10 OK 19 100 - 19 - 1782/3.7=4, 3.0/8712=2 HB ILE 61 - HA PHE 10 OK 17 100 - 17 - ~8373=7, ~9623=5 HB2 LYS 13 - HA PHE 10 OK 14 69 - 20 - 3.0/10801=5, 3.0/10801=5...(5) HB3 LYS 98 - HA PHE 10 poor 9 65 - 13 - 3.5/8715=2, ~8718=2 HB2 LEU 83 - HA PHE 10 lone 3 65 - 5 - QB ALA 93 - HA PHE 10 lone 1 61 - 2 - Peak 8714 from cnoeabs.peaks (0.97, 5.32, 56.62 ppm; 3.83 A): 3 out of 8 assignments used, quality = 0.94: HG13 ILE 28 + HA PHE 10 OK 72 97 - 75 - 1.8/9042=13, 3.0/9034=12...(23) QG1 VAL 25 + HA PHE 10 OK 66 100 - 67 - 8950/3.0=15, 8960=15...(18) HG3 LYS 52 + HA PHE 10 OK 36 81 - 44 - 3.8/123=5, 2.9/8713=4...(19) HB2 LEU 15 - HA PHE 10 OK 21 98 - 21 - 8722/3.7=3, 8044/3.0=2...(7) QG2 THR 37 - HA PHE 10 OK 19 79 - 24 - 4.1/9179=8, 8756/3.6=3...(10) QG1 VAL 14 - HA PHE 10 OK 17 92 - 19 - 8960=2, 8950/3.0=2...(7) QG2 THR 74 - HA PHE 10 OK 11 100 - 11 - 8707/3.0=2, 8756/3.6=1 QG1 VAL 76 - HA PHE 10 OK 11 82 - 13 - 8722/3.7=2, 8707/3.0=1...(5) Peak 8715 from cnoeabs.peaks (0.88, 5.32, 56.62 ppm; 4.33 A): 3 out of 13 assignments used, quality = 0.97: QG1 VAL 69 + HA PHE 10 OK 86 98 - 88 - 9803=38, 2.1/9802=20...(20) QG2 ILE 11 + HA PHE 10 OK 65 79 - 83 - 4.0/6081=22, 8060=18...(24) QG2 VAL 25 + HA PHE 10 OK 41 71 - 57 - 2.1/8960=13, ~8950=11...(14) QG2 ILE 67 - HA PHE 10 OK 32 92 - 35 - 9732/3.0=5, 9742/3.6=5...(14) HD2 LYS 98 - HA PHE 10 OK 17 98 - 17 - 8718/3.0=3, 8723/3.7=2...(5) QD1 LEU 12 - HA PHE 10 OK 14 69 - 21 - 4.7/8730=7, 6089/3.6=3, ~8776=1 QD1 LEU 51 - HA PHE 10 OK 13 88 - 15 - 8708/3.0=2, ~8042=1...(5) QD2 LEU 17 - HA PHE 10 OK 10 63 - 16 - 4.0/8045=3, 6089/3.6=3...(4) HG LEU 15 - HA PHE 10 poor 10 59 - 16 - 3.0/8714=3, 8723/3.7=2...(6) QG2 VAL 103 - HA PHE 10 lone 9 96 - 10 - 8708/3.0=1 QG1 VAL 103 - HA PHE 10 lone 9 99 - 9 - 8708/3.0=1 QG1 VAL 6 - HA PHE 10 lone 5 63 - 8 - QD1 LEU 109 - HA PHE 10 lone 3 59 - 5 - Peak 8716 from cnoeabs.peaks (0.80, 5.32, 56.62 ppm; 4.43 A): 5 out of 9 assignments used, quality = 1.00: QG2 VAL 69 + HA PHE 10 OK 84 96 - 88 - 2.1/9803=35, 9802=24...(18) QG2 ILE 28 + HA PHE 10 OK 82 98 - 84 - 2.1/9034=19, 4.0/8176=18...(26) QD2 LEU 36 + HA PHE 10 OK 73 100 - 73 - 9161=21, 2.1/9159=12...(18) QD1 ILE 11 + HA PHE 10 OK 63 79 - 80 - 4.9/6081=18, 2.9/8060=18...(23) HG2 LYS 52 + HA PHE 10 OK 58 100 - 58 - 1.8/8714=6, 3.8/123=6...(21) QD1 ILE 67 - HA PHE 10 OK 38 100 - 39 - 2.1/8713=4, 2135/9803=4...(14) QG2 ILE 90 - HA PHE 10 OK 29 97 - 30 - 3.2/8717=6, ~8043=4...(7) HB3 LEU 55 - HA PHE 10 OK 23 84 - 27 - 1.8/8712=2, 8724/3.7=2...(11) QG2 ILE 23 - HA PHE 10 OK 22 99 - 22 - 3.3/8063=3, ~8916=1...(6) Peak 8717 from cnoeabs.peaks (0.68, 5.32, 56.62 ppm; 5.34 A): 2 out of 3 assignments used, quality = 0.97: QD1 ILE 28 + HA PHE 10 OK 94 100 - 94 - 8043/3.0=27, 2.1/9042=22...(34) QD1 ILE 90 + HA PHE 10 OK 45 95 - 48 - 8043/3.0=10, 9047=5...(16) QG2 VAL 21 - HA PHE 10 OK 30 93 - 32 - 8043/3.0=7, 3.2/8703=4...(10) Peak 8718 from cnoeabs.peaks (0.90, 2.66, 41.66 ppm; 3.59 A): 6 out of 18 assignments used, quality = 0.90: QG1 VAL 69 + HB3 PHE 10 OK 78 100 - 78 - 8452=21, 9803/3.0=21...(22) QG1 VAL 69 + HB3 ASP 65 OK 23 72 - 31 - 8452=8, 9801/3.0=6...(7) QG2 ILE 67 + HB3 PHE 10 OK 18 100 - 18 - 9732/4.0=3, 9742/4.6=3...(4) HD2 LYS 98 + HB3 PHE 10 OK 14 81 - 17 - ~10728=2, ~10827=2...(8) QG2 ILE 67 + HB3 ASP 65 OK 10 72 - 14 - 9704/4.6=4, 8436/3.0=4...(4) QG1 VAL 69 + HE2 LYS 84 OK 10 56 - 18 - 8453/1.8=4, 11217/3.8=3...(4) HD2 LYS 98 - HB3 ASP 65 poor 10 51 - 19 - 9704/4.6=2, 2744/1.8=2...(6) QD1 LEU 51 - HB3 PHE 10 lone 5 61 - 8 - 8708/4.0=1 QG2 VAL 103 - HB3 PHE 10 lone 4 100 - 4 - QG1 VAL 103 - HB3 PHE 10 lone 3 87 - 4 - QG2 VAL 103 - HB3 ASP 65 lone 3 73 - 5 - 9704/4.6=1 QG2 ILE 67 - HE2 LYS 84 lone 2 56 - 4 - QG1 VAL 103 - HB3 ASP 65 lone 2 57 - 3 - QD1 LEU 51 - HB3 ASP 65 lone 2 37 - 4 - HD2 LYS 98 - HE2 LYS 84 lone 1 39 - 3 - QD1 LEU 51 - HE2 LYS 84 lone 1 28 - 3 - QG2 VAL 103 - HE2 LYS 84 lone 1 56 - 1 - QG1 VAL 103 - HE2 LYS 84 lone 0 43 - 1 - Peak 8719 from cnoeabs.peaks (0.78, 2.66, 41.66 ppm; 4.07 A): 5 out of 36 assignments used, quality = 0.99: QG2 VAL 69 + HB3 PHE 10 OK 82 100 - 82 - 2.1/8452=18, 9802/3.0=16...(21) QD2 LEU 36 + HB3 PHE 10 OK 60 99 - 61 - 8238/2.5=14, 9161/3.0=12...(16) QD1 ILE 11 + HB3 PHE 10 OK 60 97 - 62 - 4.9/6083=10, 8063/3.0=9...(20) HG2 LYS 52 + HB3 PHE 10 OK 56 98 - 58 - 1537/1.8=6, 1.8/8044=5...(26) QG2 ILE 28 + HB3 PHE 10 OK 56 100 - 56 - ~9034=9, 766/4.0=6...(20) QG2 VAL 69 - HB3 ASP 65 OK 27 73 - 37 - 9800/3.0=8, 9807=7...(9) HB3 LEU 55 - HB3 PHE 10 OK 26 99 - 26 - ~11042=3, ~10792=3...(13) QD1 ILE 67 - HB3 PHE 10 OK 20 91 - 22 - 3.1/8718=3, 8716/3.0=2...(9) HG2 LYS 52 - HE2 LYS 84 OK 20 52 - 38 - 1537/1.8=4, ~1548=3...(19) QD1 ILE 23 - HB3 PHE 10 OK 17 84 - 20 - 8063/3.0=3, 2.1/8915=2...(6) QG2 ILE 90 - HB3 PHE 10 OK 16 100 - 16 - ~8717=3, 766/4.0=2...(7) QG2 ILE 23 - HB3 PHE 10 OK 15 88 - 17 - 3.2/8915=2, 3.3/8917=2...(6) QD2 LEU 36 - HB3 ASP 65 OK 12 70 - 17 - 1056/4.6=7, 8248/8373=2 QD1 ILE 67 - HB3 ASP 65 OK 12 60 - 19 - 9734/4.6=6, 8441/9690=2...(5) QG2 VAL 69 - HE2 LYS 84 OK 11 56 - 20 - 9806/1.8=4, ~8453=3...(7) QD1 ILE 23 - HE2 LYS 84 OK 11 41 - 26 - 11183/3.8=3, 2.1/8915=3...(7) QG1 VAL 29 - HB3 PHE 10 OK 10 81 - 13 - 809/4.0=4, 814/4.6=3...(4) QD1 ILE 11 - HB3 ASP 65 poor 10 67 - 15 - 4.9/6083=2, 8917=2, 186/3.0=1 QG2 ILE 23 - HE2 LYS 84 poor 9 44 - 21 - 3.2/8916=3, 3.2/8915=3...(9) QD2 LEU 109 - HE2 LYS 84 poor 8 41 - 20 - 10739/7.0=3, 11183/3.8=3...(5) HB3 LEU 55 - HB3 ASP 65 poor 7 69 - 11 - 9703/4.6=3, ~8416=2...(4) HG2 LYS 52 - HB3 ASP 65 lone 6 68 - 10 - 9703/4.6=3 QD1 ILE 11 - HE2 LYS 84 lone 5 51 - 10 - 11183/3.8=1, 11183/3.0=1 QG2 ILE 23 - HB3 ASP 65 lone 5 58 - 8 - 3.2/8915=1, 3.2/8916=1 QG2 ILE 28 - HB3 ASP 65 lone 4 73 - 6 - 9703/4.6=1 QD1 ILE 23 - HB3 ASP 65 lone 4 54 - 8 - 2.1/8915=2, 2.1/8916=1, 8917=1 QD2 LEU 36 - HE2 LYS 84 lone 4 54 - 8 - 10874/3.0=1 QD2 LEU 109 - HB3 PHE 10 lone 3 84 - 4 - QD1 ILE 67 - HE2 LYS 84 lone 3 46 - 6 - QG2 ILE 90 - HB3 ASP 65 lone 2 73 - 3 - QG2 ILE 28 - HE2 LYS 84 lone 2 56 - 4 - HB3 LEU 55 - HE2 LYS 84 lone 2 53 - 4 - QG2 ILE 90 - HE2 LYS 84 lone 2 56 - 3 - QG1 VAL 29 - HB3 ASP 65 lone 1 51 - 2 - QG1 VAL 29 - HE2 LYS 84 lone 1 39 - 3 - QD2 LEU 109 - HB3 ASP 65 lone 1 54 - 2 - Peak 8720 from cnoeabs.peaks (0.97, 2.82, 41.66 ppm; 3.23 A): 5 out of 24 assignments used, quality = 0.92: QG1 VAL 25 + HB2 PHE 10 OK 57 100 - 57 - 8154=20, 8950/1.8=15...(14) HG13 ILE 28 + HB2 PHE 10 OK 40 91 - 44 - 8714/3.0=6, 8044/1.8=5...(16) HG3 LYS 52 + HE3 LYS 52 OK 39 56 - 70 - 3.8=63, 1.8/1587=3...(9) HG3 LYS 52 + HB2 PHE 10 OK 27 67 - 40 - 2.9/1559=4, 2.9/1570=4...(20) HB2 LEU 15 + HE3 LYS 52 OK 26 82 - 32 - 375/3.0=4, 3.1/9419=3...(19) HG13 ILE 28 - HE3 LYS 52 OK 18 78 - 23 - 779/3.0=4, 778/3.8=2...(8) QG1 VAL 25 - HE3 LYS 52 OK 16 91 - 17 - 8154=6, 8946/3.0=1, 8948/4.7=1 HB2 LEU 15 - HB2 PHE 10 OK 16 94 - 17 - 8722/2.5=2, ~11041=2...(5) HB2 LEU 15 - HE3 LYS 84 OK 14 68 - 21 - 375/3.0=2, 375/3.8=2...(8) QG1 VAL 14 - HE3 LYS 52 OK 14 70 - 20 - 8154=4, ~1552=1, ~1563=1...(10) HG3 LYS 52 - HE3 LYS 84 OK 11 45 - 25 - 2.9/1570=3, 2.9/1559=3...(10) QG1 VAL 14 - HB2 PHE 10 OK 10 82 - 13 - 8154=2, 8950/1.8=2...(4) QG2 THR 37 - HB2 PHE 10 poor 9 90 - 11 - 8265/2.5=2, 8756/4.6=2...(5) QG1 VAL 76 - HB2 PHE 10 poor 9 69 - 13 - ~10503=2, 8722/2.5=2...(6) QG1 VAL 25 - HE3 LYS 84 lone 8 78 - 10 - 8154=3 QG1 VAL 76 - HE3 LYS 52 poor 7 58 - 12 - 10930/3.0=3, 10929/3.8=2 QG2 THR 74 - HB2 PHE 10 lone 6 98 - 7 - QG2 THR 74 - HE3 LYS 52 lone 4 87 - 5 - QG2 THR 37 - HE3 LYS 52 lone 4 77 - 5 - 8260/3.0=1 HG13 ILE 28 - HE3 LYS 84 lone 2 65 - 3 - QG1 VAL 14 - HE3 LYS 84 lone 1 57 - 2 - QG2 THR 74 - HE3 LYS 84 lone 1 73 - 2 - QG1 VAL 76 - HE3 LYS 84 lone 1 47 - 3 - QG2 THR 37 - HE3 LYS 84 lone 1 64 - 1 - Peak 8721 from cnoeabs.peaks (1.13, 7.04, 131.14 ppm; 5.36 A): 4 out of 11 assignments used, quality = 0.97: QD1 LEU 36 + QD PHE 10 OK 73 95 - 76 - 2.1/8238=17, 8241=16...(20) HD3 LYS 52 + QD PHE 10 OK 69 87 - 80 - ~11139=9, 3.0/5509=8...(38) HD3 LYS 98 + QD PHE 10 OK 44 92 - 48 - 3.0/10728=8, 3.0/10728=8...(17) HB2 LYS 98 + QD PHE 10 OK 41 97 - 42 - 5.2/10728=6, 5.2/10728=6...(15) HG3 ARG 66 - QD PHE 10 OK 28 100 - 28 - 2.8/5509=3, 2067/2.5=3...(10) HB VAL 14 - QD PHE 10 OK 25 98 - 25 - 2.1/8722=3, ~10878=3...(9) HG2 LYS 13 - QD PHE 10 OK 22 96 - 23 - 10801/3.7=5, 8787/4.5=5...(5) HG3 LYS 13 - QD PHE 10 OK 22 96 - 23 - 10801/3.7=5, 8787/4.5=5...(5) HG LEU 51 - QD PHE 10 OK 17 88 - 19 - 2.1/8723=2, ~10877=2...(7) HB2 LEU 51 - QD PHE 10 OK 14 77 - 19 - 3.1/8723=2, ~10877=1...(4) QG2 THR 5 - QD PHE 10 lone 4 100 - 4 - Peak 8722 from cnoeabs.peaks (0.98, 7.04, 131.14 ppm; 4.29 A): 4 out of 9 assignments used, quality = 0.93: QG1 VAL 25 + QD PHE 10 OK 74 100 - 75 - 8950/2.5=20, 8154/2.5=18...(18) HG13 ILE 28 + QD PHE 10 OK 43 85 - 51 - 8714/3.7=8, 8707/4.5=8...(15) HG3 LYS 52 + QD PHE 10 OK 34 59 - 58 - 1.8/8724=6, 2.9/9429=5...(22) HB2 LEU 15 + QD PHE 10 OK 31 89 - 35 - 3.1/11041=6, ~11040=4...(11) QG2 THR 37 - QD PHE 10 OK 23 94 - 24 - 8756/4.5=3, 9187/2.5=3...(9) QG1 VAL 76 - QD PHE 10 OK 17 61 - 27 - 2.1/10503=5, 3.2/9922=4...(11) QG1 VAL 14 - QD PHE 10 OK 16 75 - 22 - 8950/2.5=2, 8968=2...(8) QG2 THR 74 - QD PHE 10 OK 11 95 - 12 - 8707/4.5=1, 8714/3.7=1...(5) QG2 THR 33 - QD PHE 10 poor 7 61 - 12 - 11214/4.5=3, 8756/4.5=3 Peak 8723 from cnoeabs.peaks (0.84, 7.04, 131.14 ppm; 4.23 A): 5 out of 15 assignments used, quality = 0.93: QG2 VAL 25 + QD PHE 10 OK 63 100 - 63 - 2.1/8968=16, ~8950=12...(16) QG2 ILE 11 + QD PHE 10 OK 49 99 - 50 - 8060/3.7=14, 4.0/6084=12...(13) HG LEU 15 + QD PHE 10 OK 31 100 - 31 - 2.1/11041=6, ~11040=4...(9) HD2 LYS 98 + QD PHE 10 OK 28 87 - 32 - 3.0/10728=5, 3.0/10728=5...(11) HB2 LYS 84 + QD PHE 10 OK 27 100 - 28 - 5.0/5509=2, 5.0/5510=2...(13) QD2 LEU 17 - QD PHE 10 OK 19 100 - 19 - 4.0/10284=3, 6089/4.5=3...(4) QD1 LEU 12 - QD PHE 10 OK 17 100 - 17 - 6089/4.5=3, 8156=2...(4) QD1 LEU 17 - QD PHE 10 OK 16 99 - 16 - 4.0/10284=3, 6089/4.5=2...(4) QD1 LEU 51 - QD PHE 10 OK 16 97 - 17 - 10877/2.2=1, 8156=1...(4) QG2 VAL 102 - QD PHE 10 OK 11 100 - 11 - 10877/2.2=1, 6089/4.5=1 QG1 VAL 6 - QD PHE 10 lone 10 100 - 10 - 8673/8025=2 QG2 VAL 6 - QD PHE 10 lone 9 100 - 9 - 8673/8025=2 QD1 LEU 109 - QD PHE 10 lone 5 100 - 5 - QG2 ILE 23 - QD PHE 10 lone 5 57 - 9 - ~8916=1, ~8915=1, ~8917=1 QG1 VAL 103 - QD PHE 10 lone 4 80 - 5 - Peak 8724 from cnoeabs.peaks (0.79, 7.04, 131.14 ppm; 4.37 A): 4 out of 12 assignments used, quality = 0.99: QG2 VAL 69 + QD PHE 10 OK 82 99 - 83 - 9802/3.7=16, 2.1/8459=14...(19) QD2 LEU 36 + QD PHE 10 OK 70 100 - 71 - 8238=17, 2.1/8241=16...(17) HG2 LYS 52 + QD PHE 10 OK 61 100 - 61 - 1.8/8722=6, 1537/2.5=6...(23) QG2 ILE 28 + QD PHE 10 OK 46 100 - 47 - 4.0/9030=9, 766/4.5=6...(14) QD1 ILE 11 - QD PHE 10 OK 35 89 - 39 - 4.9/6084=10, 8063/3.7=8...(11) HB3 LEU 55 - QD PHE 10 OK 32 93 - 34 - 3.1/11042=6, ~10793=3...(14) QD1 ILE 67 - QD PHE 10 OK 23 97 - 24 - 8716/3.7=2, ~8718=2...(7) QG2 ILE 23 - QD PHE 10 OK 16 96 - 16 - ~8916=1, ~8915=1...(5) QG2 ILE 90 - QD PHE 10 OK 15 99 - 15 - 766/4.5=2, 8716/3.7=2...(5) QD1 ILE 23 - QD PHE 10 OK 13 69 - 19 - 8063/3.7=3, 185/4.5=2...(6) QG1 VAL 29 - QD PHE 10 OK 12 65 - 18 - 4.0/10282=3, 809/4.5=3...(5) QD2 LEU 109 - QD PHE 10 lone 3 69 - 5 - Peak 8727 from cnoeabs.peaks (7.25, 2.82, 41.66 ppm; 4.45 A): 2 out of 27 assignments used, quality = 1.00: QE PHE 10 + HB2 PHE 10 OK 100 100 - 100 - 4.4=100 HE3 TRP 48 + HE3 LYS 52 OK 46 78 - 59 - 2.5/9444=8, ~10819=8...(17) QE PHE 10 - HE3 LYS 52 OK 44 91 - 49 - 11139/1.8=9, 2.2/5509=7...(16) HH2 TRP 60 - HB2 PHE 10 OK 21 100 - 22 - 5512/2.5=5, 8728/1.8=2...(8) H PHE 99 - HB2 PHE 10 OK 17 100 - 17 - 5512/2.5=4, 8726/4.0=3...(5) HE3 TRP 48 - HB2 PHE 10 OK 17 91 - 18 - 5512/2.5=3, 2.5/9444=2...(7) QE PHE 10 - HE3 LYS 84 OK 16 78 - 21 - 2.2/5509=5, 5.6/123=3...(8) H PHE 99 - HE3 LYS 52 OK 15 90 - 16 - 7883/3.0=3, ~1551=2...(7) HE22 GLN 86 - HE3 LYS 52 OK 14 78 - 18 - ~9431=4, 1.7/10435=4...(5) HE22 GLN 86 - HE3 LYS 84 OK 14 65 - 22 - 10032/1.8=8, ~10033=7...(5) HZ3 TRP 60 - HB2 PHE 10 OK 14 75 - 19 - 5512/2.5=3, ~5512=3...(8) HH2 TRP 60 - HE3 LYS 52 OK 13 90 - 15 - 9587/3.0=3, 9609/3.8=3...(5) HZ3 TRP 80 - HE3 LYS 84 OK 12 45 - 27 - ~10906=11, 2.4/11242=6...(4) HE22 GLN 86 - HB2 PHE 10 OK 11 91 - 12 - 10032/1.8=3, ~10033=3...(4) HE3 TRP 48 - HE3 LYS 84 OK 11 65 - 16 - 2.5/9444=2, 4.3/9334=2...(8) HZ PHE 79 - HB2 PHE 10 OK 10 100 - 10 - 5512/2.5=3, 8726/4.0=2...(4) HZ3 TRP 60 - HE3 LYS 52 poor 8 63 - 12 - ~9587=2, ~9587=2, 9611/3.0=1 HH2 TRP 42 - HB2 PHE 10 lone 5 85 - 6 - 5512/2.5=1 HZ3 TRP 80 - HB2 PHE 10 lone 5 67 - 8 - 5512/2.5=1, 2.4/11242=1 HZ PHE 79 - HE3 LYS 52 lone 5 91 - 5 - HZ3 TRP 80 - HE3 LYS 52 lone 5 56 - 8 - ~11244=2, 2.4/11242=2 H PHE 99 - HE3 LYS 84 lone 4 77 - 5 - 7882/6.0=1 HH2 TRP 42 - HE3 LYS 52 lone 4 73 - 5 - HH2 TRP 60 - HE3 LYS 84 lone 3 77 - 4 - HZ PHE 79 - HE3 LYS 84 lone 2 78 - 3 - HZ3 TRP 60 - HE3 LYS 84 lone 1 51 - 3 - HH2 TRP 42 - HE3 LYS 84 lone 1 60 - 2 - Peak 8728 from cnoeabs.peaks (7.25, 2.66, 41.66 ppm; 4.83 A): 1 out of 27 assignments used, quality = 1.00: QE PHE 10 + HB3 PHE 10 OK 100 100 - 100 - 4.4=100 QE PHE 10 - HB3 ASP 65 OK 31 73 - 43 - ~10466=8, ~10728=7...(14) HH2 TRP 60 - HB3 PHE 10 OK 23 100 - 23 - 5512/2.5=5, 5664/4.4=3...(8) H PHE 99 - HB3 PHE 10 OK 17 100 - 17 - 5512/2.5=4, 8726/4.0=3...(6) HE3 TRP 48 - HB3 PHE 10 OK 17 91 - 18 - 5512/2.5=3, ~5621=2...(9) HZ3 TRP 60 - HB3 PHE 10 OK 16 75 - 22 - 5512/2.5=3, ~5512=3...(8) HE22 GLN 86 - HB3 PHE 10 OK 13 91 - 14 - 10032=3, 1.7/10033=3...(6) QE PHE 10 - HE2 LYS 84 OK 13 56 - 23 - ~5509=4, ~5509=4...(9) HZ PHE 79 - HB3 PHE 10 OK 12 100 - 12 - 5512/2.5=3, 8726/4.0=3...(4) HE22 GLN 86 - HE2 LYS 84 OK 11 46 - 24 - 10032=8, 1.7/10033=7...(7) HZ3 TRP 80 - HE2 LYS 84 poor 9 31 - 29 - ~10907=8, ~11242=8...(5) HE3 TRP 48 - HE2 LYS 84 poor 7 46 - 16 - 8655/1.8=2, ~11072=2...(8) HZ3 TRP 80 - HB3 PHE 10 lone 7 68 - 10 - ~11242=1, ~10907=1, 5512/2.5=1 HH2 TRP 42 - HB3 PHE 10 lone 6 85 - 7 - 5512/2.5=1, 11059/4.0=1...(4) HH2 TRP 60 - HB3 ASP 65 lone 5 71 - 7 - 8383/8373=2, 9647/8390=1 H PHE 99 - HB3 ASP 65 lone 4 72 - 6 - HZ3 TRP 60 - HB3 ASP 65 lone 3 47 - 7 - 8383/8373=1, 9647/8390=1...(4) HZ3 TRP 80 - HB3 ASP 65 lone 3 42 - 8 - ~2003=1, ~2011=1, 5696/4.0=1 H PHE 99 - HE2 LYS 84 lone 2 55 - 4 - 7882/6.0=1 HZ PHE 79 - HB3 ASP 65 lone 2 73 - 3 - HE3 TRP 48 - HB3 ASP 65 lone 2 60 - 4 - HH2 TRP 60 - HE2 LYS 84 lone 2 55 - 4 - HE22 GLN 86 - HB3 ASP 65 lone 2 60 - 3 - HZ PHE 79 - HE2 LYS 84 lone 2 56 - 3 - HH2 TRP 42 - HB3 ASP 65 lone 1 55 - 2 - HZ3 TRP 60 - HE2 LYS 84 lone 1 35 - 3 - HH2 TRP 42 - HE2 LYS 84 lone 1 42 - 2 - Peak 8729 from cnoeabs.peaks (8.51, 5.32, 56.62 ppm; 4.11 A): 2 out of 8 assignments used, quality = 0.93: H ILE 28 + HA PHE 10 OK 81 99 - 82 - 8176=27, 3.6/8045=14...(26) H SER 9 + HA PHE 10 OK 62 100 - 62 - 6066/3.0=15, 2.9/8703=12...(15) H ILE 67 - HA PHE 10 OK 20 75 - 27 - 8734/3.6=4, 6068/3.0=3...(8) H VAL 14 - HA PHE 10 OK 13 67 - 19 - 5.0/10801=2, 5.0/10801=2...(5) H ASP 46 - HA PHE 10 OK 10 100 - 10 - 6068/3.0=2, 8734/3.6=2, ~9262=1 H GLU 56 - HA PHE 10 poor 8 65 - 13 - 8734/3.6=2, 6068/3.0=2 H THR 74 - HA PHE 10 lone 3 69 - 4 - 6068/3.0=1, 4.0/8714=1 H HIS 7 - HA PHE 10 lone 2 69 - 3 - Peak 8730 from cnoeabs.peaks (9.16, 5.32, 56.62 ppm; 4.90 A): 3 out of 4 assignments used, quality = 0.93: H GLN 27 + HA PHE 10 OK 79 98 - 81 - 2.9/8045=21, 4.5/8176=18...(25) H LEU 12 + HA PHE 10 OK 58 100 - 59 - 4.7/6081=23, 4.3/8060=15...(14) H TRP 16 + HA PHE 10 OK 23 99 - 23 - 6093/3.6=6, 4.6/8714=3...(8) HE1 TRP 80 - HA PHE 10 lone 5 61 - 8 - Peak 8733 from cnoeabs.peaks (0.81, 7.25, 130.98 ppm; 4.45 A): 8 out of 17 assignments used, quality = 0.95: QD2 LEU 36 + QE PHE 10 OK 58 92 - 64 - 8238/2.2=15, 8237=13...(18) HG2 LYS 52 + QE PHE 10 OK 45 94 - 48 - 3.8/11139=8, 8724/2.2=4...(16) QG2 VAL 69 + QE PHE 10 OK 40 76 - 53 - ~8459=9, 9802/5.6=9...(13) QG2 VAL 25 + QE PHE 10 OK 24 60 - 40 - 2.1/8967=13, ~8968=11...(7) QG2 ILE 28 + QE PHE 10 OK 21 81 - 26 - ~8722=3, 8724/2.2=3...(9) HG LEU 15 + QE PHE 10 OK 20 72 - 28 - 2.1/11040=6, ~11041=6...(8) QD1 ILE 67 + QE PHE 10 OK 14 99 - 14 - 8724/2.2=2, 8716/5.6=1 QD1 LEU 17 + QE PHE 10 OK 11 81 - 13 - ~8723=2, 4.0/10324=1...(4) QG2 ILE 90 - QE PHE 10 poor 10 79 - 13 - 8724/2.2=1, ~10685=1, 8716/5.6=1 QD2 LEU 17 - QE PHE 10 poor 9 68 - 13 - 4.0/10324=1, ~8723=1...(6) QG2 ILE 23 - QE PHE 10 lone 9 99 - 9 - 8724/2.2=1 QG2 VAL 102 - QE PHE 10 lone 7 76 - 10 - HB2 LYS 84 - QE PHE 10 lone 6 77 - 7 - 8723/2.2=2 QG2 VAL 6 - QE PHE 10 lone 5 77 - 7 - 8673/8024=1 QG1 VAL 6 - QE PHE 10 lone 5 68 - 7 - 8673/8024=1 QD1 LEU 12 - QE PHE 10 lone 4 62 - 6 - 8156/2.2=1 QD1 LEU 109 - QE PHE 10 lone 2 72 - 3 - Peak 8735 from cnoeabs.peaks (8.52, 0.85, 17.61 ppm; 4.10 A): 4 out of 6 assignments used, quality = 0.95: H ILE 28 + QG2 ILE 11 OK 78 100 - 78 - 5.0/8762=13, 4.8/8053=10...(26) H SER 9 + QG2 ILE 11 OK 53 97 - 55 - 6060/3.2=7, 4.6/8737=6...(18) H ILE 67 + QG2 ILE 11 OK 32 93 - 34 - 8742/3.2=4, 8741/3.2=4...(10) H VAL 14 + QG2 ILE 11 OK 30 88 - 34 - 4.6/8739=7, 8741/3.2=3...(11) H GLU 56 - QG2 ILE 11 OK 20 87 - 22 - 8742/3.2=2, 8743/2.9=2...(9) H ASP 46 - QG2 ILE 11 OK 15 100 - 14 - 8742/3.2=2, 8741/3.2=2...(5) Peak 8736 from cnoeabs.peaks (8.37, 0.85, 17.61 ppm; 4.32 A): 6 out of 6 assignments used, quality = 0.79: H ALA 73 + QG2 ILE 11 OK 39 97 - 41 - 7025/3.2=4, 7024/4.0=4...(14) H ASP 18 + QG2 ILE 11 OK 25 70 - 36 - 4.6/8055=8, 4.6/11205=5...(15) H VAL 103 + QG2 ILE 11 OK 21 100 - 22 - 4.0/8055=4, 3.5/8061=3...(7) H GLU 110 + QG2 ILE 11 OK 20 99 - 20 - 3.6/8061=3, 4.2/3017=3...(7) H ASP 53 + QG2 ILE 11 OK 17 94 - 18 - 4.7/166=2, 4.7/6643=2...(6) H ILE 77 + QG2 ILE 11 OK 11 92 - 12 - 4.4/8055=2, ~8918=2 Peak 8737 from cnoeabs.peaks (8.18, 0.85, 17.61 ppm; 4.64 A): 3 out of 5 assignments used, quality = 0.99: H PHE 10 + QG2 ILE 11 OK 85 99 - 86 - 3.0/8060=19, 6078/4.0=16...(32) H VAL 29 + QG2 ILE 11 OK 76 98 - 78 - 4.0/11211=11...(25) H LEU 70 + QG2 ILE 11 OK 60 99 - 61 - 6952/4.0=8, 6949/3.2=7...(23) H PHE 79 - QG2 ILE 11 OK 10 88 - 11 - 6080/4.0=2, 4.6/8739=1 HE3 TRP 42 - QG2 ILE 11 lone 8 93 - 8 - 6080/4.0=1 Peak 8738 from cnoeabs.peaks (8.87, 1.05, 27.04 ppm; 4.90 A): 4 out of 6 assignments used, quality = 0.72: H LYS 13 + HG12 ILE 11 OK 40 93 - 43 - 4.6/6099=17, 8739/3.2=12...(8) H GLU 101 + HG12 ILE 11 OK 26 94 - 28 - 8739/3.2=8, 10285/1.8=6...(7) H LEU 15 + HG12 ILE 11 OK 23 91 - 25 - 4.6/176=5, 10285/1.8=5...(8) H SER 105 + HG12 ILE 11 OK 17 99 - 17 - 8739/3.2=5, 10285/1.8=4...(4) H ALA 64 - HG12 ILE 11 poor 9 87 - 11 - 8739/3.2=3, 10285/1.8=3 H TRP 80 - HG12 ILE 11 lone 9 99 - 9 - 10285/1.8=2, 8739/3.2=2 Peak 8739 from cnoeabs.peaks (8.85, 0.85, 17.61 ppm; 4.18 A): 5 out of 6 assignments used, quality = 0.83: H LYS 13 + QG2 ILE 11 OK 54 100 - 54 - 4.6/168=13, 4.5/8055=8...(14) H GLU 101 + QG2 ILE 11 OK 35 100 - 35 - 8525=6, 3.0/10204=5...(10) H SER 105 + QG2 ILE 11 OK 22 99 - 22 - 10733/4.3=6, 8738/3.2=3...(5) H LEU 15 + QG2 ILE 11 OK 15 59 - 25 - 4.6/168=4, 8738/3.2=4...(11) H ALA 64 + QG2 ILE 11 OK 13 100 - 13 - 6108/4.3=2, 10285/3.2=2...(4) H TRP 80 - QG2 ILE 11 lone 8 81 - 10 - 8738/3.2=1, 6108/4.3=1 Peak 8741 from cnoeabs.peaks (8.52, 1.05, 27.04 ppm; 4.63 A): 3 out of 6 assignments used, quality = 0.94: H ILE 28 + HG12 ILE 11 OK 80 100 - 80 - 5.0/8763=14, 8742/1.8=12...(25) H SER 9 + HG12 ILE 11 OK 56 99 - 57 - 8735/3.2=8, 8742/1.8=8...(19) H ILE 67 + HG12 ILE 11 OK 35 88 - 39 - 8742/1.8=6, 8735/3.2=5...(12) H VAL 14 - HG12 ILE 11 OK 26 82 - 31 - 4.6/8738=7, 8735/3.2=5...(8) H GLU 56 - HG12 ILE 11 OK 18 81 - 22 - 8742/1.8=3, 8735/3.2=3...(9) H ASP 46 - HG12 ILE 11 OK 17 100 - 17 - 8742/1.8=3, ~9274=3...(5) Peak 8742 from cnoeabs.peaks (8.52, 1.42, 27.04 ppm; 4.54 A): 3 out of 12 assignments used, quality = 0.93: H ILE 28 + HG13 ILE 11 OK 79 100 - 79 - 8741/1.8=13, 5.0/8764=13...(26) H SER 9 + HG13 ILE 11 OK 50 98 - 51 - 8741/1.8=9, 8735/3.2=8...(17) H ILE 67 + HG13 ILE 11 OK 38 92 - 41 - 8741/1.8=6, 3.0/9758=5...(12) H VAL 14 - HG13 ILE 11 OK 25 87 - 29 - 4.6/10285=5, 8735/3.2=4...(7) H ASP 46 - HG13 ILE 11 OK 22 100 - 21 - 4.6/6565=4, 3.0/9274=4...(6) H GLU 56 - HG13 ILE 11 OK 22 85 - 25 - 8741/1.8=3, 8735/3.2=3...(10) H ILE 28 - HG LEU 17 poor 7 49 - 14 - 6351/4.3=3, 4.5/184=2, 3.6/446=1 H GLU 56 - HG LEU 17 poor 4 36 - 12 - 6725/3.0=3, ~1707=2...(4) H ILE 67 - HG LEU 17 lone 3 40 - 7 - H VAL 14 - HG LEU 17 lone 3 37 - 7 - 8811/3.0=1 H SER 9 - HG LEU 17 lone 2 45 - 5 - H ASP 46 - HG LEU 17 lone 1 48 - 2 - Peak 8743 from cnoeabs.peaks (8.52, 0.77, 13.56 ppm; 4.17 A): 4 out of 12 assignments used, quality = 0.93: H ILE 28 + QD1 ILE 11 OK 72 100 - 72 - 8735/2.9=11, 8741/2.1=11...(23) H SER 9 + QD1 ILE 11 OK 50 98 - 51 - 8741/2.1=7, 8735/2.9=7...(16) H ILE 67 + QD1 ILE 11 OK 35 92 - 39 - 3.0/8058=5, 8742/2.1=5...(11) H ILE 67 + QD1 ILE 23 OK 27 84 - 32 - 3.0/8058=5, 6875/2.1=5...(13) H ILE 28 - QD1 ILE 23 OK 23 95 - 24 - 3.0/8062=2, 4.7/8908=2...(8) H GLU 56 - QD1 ILE 11 OK 22 85 - 26 - 8735/2.9=3, 8742/2.1=3...(9) H VAL 14 - QD1 ILE 11 OK 21 87 - 25 - 8735/2.9=4, 8741/2.1=3...(8) H GLU 56 - QD1 ILE 23 OK 18 77 - 23 - 6719/2.1=3, 4.6/1665=3...(8) H VAL 14 - QD1 ILE 23 OK 18 79 - 22 - ~10770=7, 4.0/8144=4...(6) H ASP 46 - QD1 ILE 11 OK 15 100 - 15 - 8742/2.1=3, 8741/2.1=2...(5) H SER 9 - QD1 ILE 23 OK 11 91 - 12 - 3.6/8687=1, 4.6/8908=1, 8034=1 H ASP 46 - QD1 ILE 23 lone 4 95 - 4 - Peak 8744 from cnoeabs.peaks (8.40, 0.75, 13.70 ppm; 3.95 A): 7 out of 10 assignments used, quality = 0.89: H TRP 48 + QD1 ILE 11 OK 33 91 - 36 - 3.6/8303=8, 3.0/9318=7...(10) H ALA 73 + QD1 ILE 23 OK 31 92 - 34 - 11154/3.3=5, 2.9/8493=5...(10) H TRP 48 + QD1 ILE 23 OK 31 98 - 31 - 3.0/9318=6, 3.6/8303=6...(8) H ALA 73 + QD1 ILE 11 OK 30 84 - 36 - 2.9/8493=5, 3.0/10495=4...(12) H ASP 18 + QD1 ILE 11 OK 26 95 - 27 - 4.6/10311=4, 4.6/8052=3...(12) H ASP 53 + QD1 ILE 23 OK 18 96 - 19 - 4.7/8144=4, 11154/3.3=3...(6) H ASP 53 + QD1 ILE 11 OK 18 89 - 20 - 4.7/8144=2, 3.6/1503=2...(7) H VAL 103 - QD1 ILE 11 poor 9 74 - 12 - 8736/2.9=2, 4.0/10311=2 H ASP 18 - QD1 ILE 23 lone 7 100 - 7 - 11154/3.3=1 H VAL 103 - QD1 ILE 23 lone 5 82 - 6 - Peak 8746 from cnoeabs.peaks (6.70, 0.75, 13.70 ppm; 4.40 A): 4 out of 6 assignments used, quality = 0.71: HD1 TRP 48 + QD1 ILE 23 OK 37 100 - 37 - 9325=6, 4.6/9318=5...(11) HD1 TRP 48 + QD1 ILE 11 OK 37 95 - 38 - 9325=7, 9329/8935=6...(12) HE22 GLN 27 + QD1 ILE 11 OK 15 94 - 16 - 6.9/192=3, 10326=2...(6) HE22 GLN 27 + QD1 ILE 23 OK 13 99 - 13 - 10326=2, 1.7/8169=2, 3.5/8165=1 HE21 GLN 89 - QD1 ILE 11 lone 2 58 - 4 - 10091/4.2=1 HE21 GLN 89 - QD1 ILE 23 lone 2 65 - 3 - Peak 8753 from cnoeabs.peaks (4.26, 1.42, 27.04 ppm; 6.00 A): 3 out of 20 assignments used, quality = 0.99: HA ILE 28 + HG13 ILE 11 OK 91 99 - 92 - 4.1/8764=23...(30) HA VAL 29 + HG13 ILE 11 OK 68 82 - 83 - 10869/1.8=14, ~9061=13...(25) HA ALA 47 + HG13 ILE 11 OK 50 70 - 72 - ~8306=24, ~8303=13...(16) HA ALA 24 - HG13 ILE 11 OK 41 99 - 42 - 8954/3.8=6, 8061/3.2=5...(13) HA LEU 109 - HG13 ILE 11 OK 39 100 - 39 - 8061/3.2=5, 8754/1.8=5...(16) HA VAL 102 - HG13 ILE 11 OK 33 92 - 36 - 8061/3.2=5, 8754/1.8=4...(14) HA VAL 102 - HG LEU 17 OK 20 40 - 51 - ~2889=6, 8172/3.0=6...(18) HB THR 74 - HG13 ILE 11 OK 11 68 - 16 - 2339/3.8=2, 11068/9346=2...(6) HA SER 38 - HG13 ILE 11 lone 9 90 - 10 - 8754/1.8=1, 8061/3.2=1 HA ALA 24 - HG LEU 17 poor 7 47 - 14 - ~8149=2, 8148/2.1=2...(7) HA ILE 28 - HG LEU 17 poor 7 47 - 14 - 8172/3.0=2, 11268/3.0=2 HA ASN 87 - HG13 ILE 11 lone 5 94 - 5 - HA LEU 109 - HG LEU 17 lone 5 49 - 10 - ~7353=1, 3001/2.1=1 HA3 GLY 106 - HG13 ILE 11 lone 3 81 - 4 - HA VAL 29 - HG LEU 17 lone 3 34 - 8 - ~11210=1 HA ALA 47 - HG LEU 17 lone 2 28 - 9 - 3.6/9312=2, ~10905=2 HA ASN 87 - HG LEU 17 lone 2 42 - 6 - HB THR 74 - HG LEU 17 lone 2 27 - 9 - 9929/3.0=2 HA SER 38 - HG LEU 17 lone 1 39 - 3 - HA3 GLY 106 - HG LEU 17 lone 1 33 - 3 - Peak 8754 from cnoeabs.peaks (4.26, 1.05, 27.04 ppm; 6.00 A): 3 out of 10 assignments used, quality = 0.99: HA ILE 28 + HG12 ILE 11 OK 93 100 - 94 - 4.1/8763=25, 3.9/8766=17...(32) HA VAL 29 + HG12 ILE 11 OK 73 87 - 84 - 3.2/9061=14, 10869=14...(28) HA ALA 47 + HG12 ILE 11 OK 52 75 - 70 - 2.1/8306=27, ~8303=13...(14) HA LEU 109 - HG12 ILE 11 OK 41 100 - 41 - 8061/3.2=5, ~3008=4...(15) HA ALA 24 - HG12 ILE 11 OK 39 100 - 39 - 8954/3.8=6, 8061/3.2=5...(13) HA VAL 102 - HG12 ILE 11 OK 37 95 - 39 - 8061/3.2=5, 10869=4...(15) HB THR 74 - HG12 ILE 11 OK 11 73 - 15 - 2339/3.8=2, ~8058=1...(6) HA SER 38 - HG12 ILE 11 OK 11 93 - 11 - 8061/3.2=1 HA ASN 87 - HG12 ILE 11 lone 5 91 - 5 - HA3 GLY 106 - HG12 ILE 11 lone 3 85 - 4 - Peak 8755 from cnoeabs.peaks (2.34, 1.42, 27.04 ppm; 3.67 A): 3 out of 16 assignments used, quality = 0.97: HB3 ASP 26 + HG13 ILE 11 OK 77 97 - 79 - 3.0/10287=10, 8049/2.9=9...(28) HB2 ASP 26 + HG13 ILE 11 OK 73 93 - 78 - 3.0/10287=10, 8052/2.1=9...(27) HB3 LEU 17 + HG13 ILE 11 OK 45 88 - 51 - 8049/2.9=6, 8051/1.8=6...(22) HB3 LEU 17 - HG LEU 17 OK 38 38 - 100 - 3.0=100 HG2 GLU 54 - HG13 ILE 11 OK 33 100 - 34 - 8051/1.8=4, 8049/2.9=4...(14) HB2 GLU 101 - HG13 ILE 11 OK 24 96 - 25 - 11205/3.2=3, 8051/1.8=3...(12) HG2 GLU 54 - HG LEU 17 poor 8 48 - 16 - 8346/2.1=3, 8346/2.1=3...(4) HB2 GLU 101 - HG LEU 17 poor 7 44 - 16 - 10205/2.1=2, ~10204=2...(6) HB2 GLN 81 - HG13 ILE 11 lone 6 95 - 6 - HB3 ASP 26 - HG LEU 17 poor 6 45 - 13 - ~11278=2, 3.0/10287=2...(7) HB2 ASP 26 - HG LEU 17 poor 6 41 - 14 - ~11278=2, 3.0/10287=2...(7) HB2 PRO 100 - HG13 ILE 11 lone 6 77 - 7 - 3.9/10285=2 HB2 GLN 81 - HG LEU 17 poor 5 43 - 11 - ~11174=2, 10205/2.1=2...(4) HG2 GLU 75 - HG13 ILE 11 lone 4 70 - 6 - HB2 PRO 100 - HG LEU 17 lone 3 31 - 8 - HG2 GLU 75 - HG LEU 17 lone 2 28 - 5 - Peak 8757 from cnoeabs.peaks (1.16, 1.63, 42.55 ppm; 4.65 A): 5 out of 10 assignments used, quality = 0.97: HB2 LEU 12 + HB ILE 11 OK 67 90 - 75 - 3.9/160=18, 8783/3.0=13...(32) HD3 LYS 52 + HB ILE 11 OK 51 100 - 51 - ~10288=5, ~8766=5...(26) QD1 LEU 36 + HB ILE 11 OK 46 99 - 46 - 9142/4.4=8, 2.1/10872=4...(18) HG3 LYS 13 + HB ILE 11 OK 41 99 - 41 - 8787/4.0=4, ~8053=3...(20) HG2 LYS 13 + HB ILE 11 OK 41 99 - 41 - 8787/4.0=4, ~8053=3...(20) HB2 LYS 98 - HB ILE 11 OK 13 98 - 13 - ~8053=1 HG3 ARG 66 - HB ILE 11 poor 10 82 - 12 - ~8053=2 HG2 LYS 88 - HB ILE 11 poor 7 61 - 11 - 6103/4.4=2 HB VAL 14 - HB ILE 11 lone 7 65 - 10 - 4.0/11225=2, 3.0/8059=2, ~8812=1 QG2 THR 5 - HB ILE 11 lone 2 85 - 2 - Peak 8758 from cnoeabs.peaks (1.18, 4.57, 58.90 ppm; 4.89 A): 7 out of 9 assignments used, quality = 0.95: HB2 LEU 12 + HA ILE 11 OK 77 100 - 77 - 3.9/6096=31, 8783=22...(21) HD3 LYS 52 + HA ILE 11 OK 31 87 - 35 - 8757/3.0=5, ~6082=4...(16) QD1 LEU 36 + HA ILE 11 OK 27 73 - 37 - 9142/3.6=8, ~9145=6...(15) HG2 LYS 13 + HA ILE 11 OK 25 71 - 35 - 8787/3.0=4, 8757/3.0=4...(14) HG3 LYS 13 + HA ILE 11 OK 25 71 - 35 - 8787/3.0=4, 8757/3.0=4...(14) HD2 LYS 84 + HA ILE 11 OK 14 93 - 15 - ~6082=2, 6103/3.6=2...(6) HG2 LYS 84 + HA ILE 11 OK 11 87 - 13 - 6103/3.6=2, 11183/4.2=2 HG2 LYS 88 - HA ILE 11 lone 9 96 - 9 - 6103/3.6=3 HB2 LYS 98 - HA ILE 11 poor 8 68 - 11 - 6103/3.6=1, 8757/3.0=1, ~8053=1 Peak 8759 from cnoeabs.peaks (1.86, 1.63, 42.55 ppm; 5.16 A): 2 out of 13 assignments used, quality = 0.96: HB3 LEU 12 + HB ILE 11 OK 81 100 - 81 - 3.9/160=21, 8055/2.1=16...(28) HB2 LEU 17 + HB ILE 11 OK 80 100 - 80 - 8055/2.1=14, 8760/3.0=10...(35) HB VAL 103 - HB ILE 11 OK 34 100 - 34 - 8055/2.1=6, ~10720=5...(13) HB VAL 76 - HB ILE 11 OK 18 95 - 19 - 6104/4.4=4, 8055/2.1=4...(5) HB3 ARG 44 - HB ILE 11 OK 12 90 - 13 - 8760/3.0=1, 8055/2.1=1 HB3 GLN 96 - HB ILE 11 OK 11 99 - 11 - 8055/2.1=2, 8760/3.0=1...(4) HB3 GLU 56 - HB ILE 11 poor 8 77 - 11 - 8055/2.1=2, ~8058=1, ~9516=1 HB3 GLN 86 - HB ILE 11 poor 8 75 - 11 - 8055/2.1=1, 3.0/11209=1 HB2 GLN 89 - HB ILE 11 lone 7 100 - 7 - 8760/3.0=1, 8055/2.1=1 HG3 GLU 56 - HB ILE 11 lone 7 71 - 9 - ~9516=1, ~8055=1 HB2 GLU 110 - HB ILE 11 lone 6 81 - 8 - ~8055=1, 8055/2.1=1, 8760/3.0=1 HB3 GLU 110 - HB ILE 11 lone 5 70 - 7 - 8055/2.1=2 HG3 PRO 35 - HB ILE 11 lone 4 61 - 6 - 11278/8059=2 Peak 8760 from cnoeabs.peaks (1.87, 4.57, 58.90 ppm; 4.98 A): 4 out of 12 assignments used, quality = 0.94: HB3 LEU 12 + HA ILE 11 OK 73 100 - 74 - 3.9/6096=32, 1.8/8783=20...(17) HB2 LEU 17 + HA ILE 11 OK 66 99 - 68 - 8055/3.2=12, 8759/3.0=9...(28) HB VAL 103 + HA ILE 11 OK 24 100 - 24 - 8055/3.2=5, 8759/3.0=4...(7) HB VAL 76 + HA ILE 11 OK 14 87 - 16 - 6104/3.6=5, 8055/3.2=3...(5) HB3 ARG 44 - HA ILE 11 lone 9 96 - 9 - 8759/3.0=1, 8055/3.2=1 HB3 GLN 96 - HA ILE 11 lone 8 100 - 8 - 6104/3.6=1, 8759/3.0=1 HB2 GLN 89 - HA ILE 11 lone 8 99 - 8 - 4.5/10091=2, 6104/3.6=1 HB2 GLU 110 - HA ILE 11 lone 7 91 - 7 - HG3 GLU 56 - HA ILE 11 lone 5 84 - 6 - HB3 GLN 86 - HA ILE 11 lone 5 61 - 8 - 8055/3.2=1, 6104/3.6=1 HB3 GLU 56 - HA ILE 11 lone 5 63 - 7 - 8055/3.2=1 HG3 PRO 35 - HA ILE 11 lone 3 75 - 4 - ~9138=2 Peak 8761 from cnoeabs.peaks (0.67, 1.63, 42.55 ppm; 3.64 A): 3 out of 3 assignments used, quality = 0.93: QD1 ILE 28 + HB ILE 11 OK 82 99 - 83 - 8762/2.1=23, 8763/2.9=16...(32) QD1 ILE 90 + HB ILE 11 OK 53 98 - 55 - 8762/2.1=13, 8763/2.9=11...(15) QG2 VAL 21 + HB ILE 11 OK 17 87 - 19 - 8762/2.1=5, 8764/2.9=3...(5) Peak 8762 from cnoeabs.peaks (0.67, 0.85, 17.61 ppm; 2.98 A): 3 out of 3 assignments used, quality = 0.82: QD1 ILE 28 + QG2 ILE 11 OK 66 99 - 66 - 8761/2.1=12, 2.1/8053=12...(20) QD1 ILE 90 + QG2 ILE 11 OK 38 98 - 39 - 8761/2.1=8, 8763/3.2=7...(12) QG2 VAL 21 + QG2 ILE 11 OK 14 87 - 16 - 8761/2.1=3, 8764/3.2=2...(6) Peak 8763 from cnoeabs.peaks (0.67, 1.05, 27.04 ppm; 3.50 A): 3 out of 3 assignments used, quality = 0.92: QD1 ILE 28 + HG12 ILE 11 OK 80 98 - 82 - 8764/1.8=18, 8551=18...(30) QD1 ILE 90 + HG12 ILE 11 OK 53 99 - 54 - 8764/1.8=12, 8762/3.2=10...(13) QG2 VAL 21 + HG12 ILE 11 OK 15 82 - 18 - 8764/1.8=4, 8762/3.2=4...(4) Peak 8764 from cnoeabs.peaks (0.68, 1.42, 27.04 ppm; 3.47 A): 3 out of 6 assignments used, quality = 0.93: QD1 ILE 28 + HG13 ILE 11 OK 81 100 - 82 - 8763/1.8=19, 8762/3.2=16...(30) QD1 ILE 90 + HG13 ILE 11 OK 52 95 - 55 - 8763/1.8=13, 8762/3.2=9...(15) QG2 VAL 21 + HG13 ILE 11 OK 17 93 - 18 - 8762/3.2=4, 8763/1.8=4...(5) QG2 VAL 21 - HG LEU 17 poor 6 41 - 15 - 11149/2.1=3, ~10211=2...(7) QD1 ILE 28 - HG LEU 17 lone 3 48 - 6 - QD1 ILE 90 - HG LEU 17 lone 2 43 - 4 - Peak 8766 from cnoeabs.peaks (1.26, 1.05, 27.04 ppm; 3.93 A): 3 out of 9 assignments used, quality = 0.94: HG12 ILE 28 + HG12 ILE 11 OK 86 99 - 87 - 2.1/8763=22...(35) HD2 LYS 52 + HG12 ILE 11 OK 39 96 - 41 - 10288/1.8=7, 8053/3.2=3...(17) HG12 ILE 67 + HG12 ILE 11 OK 31 99 - 32 - 10288/1.8=5, 8053/3.2=3...(12) HG13 ILE 23 - HG12 ILE 11 OK 29 77 - 38 - 10288/1.8=6, 2.1/189=5...(17) HB3 LEU 15 - HG12 ILE 11 OK 13 70 - 18 - 4.6/176=3, 4.0/8738=3...(4) HG2 LYS 58 - HG12 ILE 11 OK 13 90 - 14 - 8053/3.2=2, 10288/1.8=1 HG2 ARG 66 - HG12 ILE 11 poor 7 73 - 10 - 8053/3.2=2 HB2 LEU 83 - HG12 ILE 11 lone 7 91 - 8 - 10288/1.8=1, ~10569=1 HB ILE 61 - HG12 ILE 11 lone 4 97 - 4 - Peak 8768 from cnoeabs.peaks (0.49, 1.18, 43.12 ppm; 4.83 A): 5 out of 5 assignments used, quality = 0.94: HG3 LYS 98 + HB2 LEU 12 OK 60 94 - 64 - 1.8/8769=12, 3.0/10839=9...(26) QG2 VAL 14 + HB2 LEU 12 OK 54 99 - 55 - 8090/3.0=12, 8091/1.8=12...(17) HB2 LYS 52 + HB2 LEU 12 OK 41 92 - 45 - 8070/3.0=4, 1512=4...(21) QD2 LEU 51 + HB2 LEU 12 OK 39 96 - 41 - 8792/4.5=4, 2.1/10839=4...(15) HG12 ILE 77 + HB2 LEU 12 OK 13 100 - 13 - 8792/4.5=2, 8070/3.0=1 Peak 8769 from cnoeabs.peaks (0.23, 1.18, 43.12 ppm; 5.12 A): 3 out of 3 assignments used, quality = 0.97: QG1 VAL 102 + HB2 LEU 12 OK 84 100 - 84 - 8526/3.1=35, ~10212=18...(27) HG2 LYS 98 + HB2 LEU 12 OK 60 90 - 67 - 1.8/8768=13...(29) QB ALA 24 + HB2 LEU 12 OK 45 75 - 59 - 8793/4.5=12, 8073/3.1=10...(15) Peak 8770 from cnoeabs.peaks (0.47, 1.86, 43.12 ppm; 5.64 A): 4 out of 12 assignments used, quality = 0.97: HG3 LYS 98 + HB3 LEU 12 OK 74 100 - 74 - 8768/1.8=12, ~8769=12...(30) HB2 LYS 52 + HB3 LEU 12 OK 52 100 - 52 - 8768/1.8=8, 8070/3.0=4...(20) QG2 VAL 14 + HB3 LEU 12 OK 50 81 - 62 - 8792/4.5=12, 8090/3.0=11...(19) QD2 LEU 51 + HB3 LEU 12 OK 48 100 - 48 - 8768/1.8=8, 8792/4.5=5...(19) QD2 LEU 15 - HB2 LEU 17 OK 42 57 - 75 - ~10210=16, ~11250=12...(29) HB2 LYS 52 - HB2 LEU 17 OK 39 89 - 44 - 10303/3.1=5, ~462=5...(22) HG3 LYS 98 - HB2 LEU 17 OK 20 89 - 22 - 10303/3.1=3, 1.8/8771=3...(6) QD2 LEU 51 - HB2 LEU 17 OK 20 88 - 22 - 10421/4.6=4, 10303/3.1=4 HG12 ILE 77 - HB3 LEU 12 OK 17 84 - 20 - 4.9/7091=4, 8792/4.5=3...(7) QD2 LEU 15 - HB3 LEU 12 OK 17 71 - 23 - 4.9/209=5, 411/3.9=3...(6) QG2 VAL 14 - HB2 LEU 17 OK 14 65 - 21 - 10303/3.1=4, 8091=3...(6) HG12 ILE 77 - HB2 LEU 17 lone 6 68 - 9 - 4.9/7091=2, 10303/3.1=1 Peak 8771 from cnoeabs.peaks (0.23, 1.86, 43.12 ppm; 5.66 A): 3 out of 6 assignments used, quality = 0.98: QG1 VAL 102 + HB3 LEU 12 OK 90 100 - 90 - 8526/3.1=38, ~10212=21...(26) HG2 LYS 98 + HB3 LEU 12 OK 68 94 - 72 - 8769/1.8=15, ~8768=11...(29) QG1 VAL 102 + HB2 LEU 17 OK 50 88 - 57 - 10208=7, 2892/3.1=5...(26) QB ALA 24 - HB3 LEU 12 OK 44 68 - 65 - 8793/4.5=13, 8769/1.8=11...(15) HG2 LYS 98 - HB2 LEU 17 OK 19 79 - 23 - ~10303=3, 1.8/8770=2...(5) QB ALA 24 - HB2 LEU 17 poor 7 54 - 14 - 8149/3.1=1, 8149/3.1=1...(5) Peak 8772 from cnoeabs.peaks (0.22, 0.85, 23.88 ppm; 3.45 A): 5 out of 9 assignments used, quality = 0.95: QG1 VAL 102 + QD1 LEU 12 OK 64 100 - 64 - 8526/2.1=24, ~10212=11...(21) QB ALA 24 + QG2 VAL 25 OK 47 85 - 55 - 6304/4.0=15, 4.4/672=8...(14) HG2 LYS 98 + QD1 LEU 51 OK 40 67 - 60 - 2721/2.1=6, ~1471=5...(34) QB ALA 24 + QD1 LEU 12 OK 37 88 - 42 - 8073/2.1=8, 2.9/10845=5...(16) HG2 LYS 98 + QD1 LEU 12 OK 30 77 - 39 - 8073/2.1=6, 8769/3.1=4...(16) QG1 VAL 102 - QD1 LEU 51 OK 22 93 - 24 - 8527/2.1=4, 2887=2...(4) QG1 VAL 102 - QG2 VAL 25 OK 19 98 - 19 - 6304/4.0=2, 2887=2...(4) QB ALA 24 - QD1 LEU 51 OK 18 78 - 22 - 8149=3, 2.9/10845=3...(8) HG2 LYS 98 - QG2 VAL 25 OK 12 74 - 16 - ~8948=2, 10853/2.1=1...(4) Peak 8773 from cnoeabs.peaks (2.29, 1.18, 43.12 ppm; 5.11 A): 2 out of 16 assignments used, quality = 0.95: HB3 GLN 72 + HB2 LEU 12 OK 82 100 - 83 - 8476/3.1=16, ~9881=15...(28) HG2 GLN 72 + HB2 LEU 12 OK 74 99 - 75 - ~9881=20, 9880/3.1=16...(20) HB3 GLU 75 - HB2 LEU 12 OK 32 97 - 33 - 8476/3.1=6, ~8476=5...(13) HB2 GLU 75 - HB2 LEU 12 OK 32 96 - 33 - 8476/3.1=6, ~8476=5...(13) HB2 GLN 86 - HB2 LEU 12 OK 29 92 - 32 - 1.8/10670=5, 8076/3.1=3...(16) HG2 GLN 86 - HB2 LEU 12 OK 28 100 - 28 - 3.0/10670=4, 9880/3.1=4...(12) HG3 GLU 101 - HB2 LEU 12 OK 27 100 - 27 - 4.9/208=4, 10206/3.1=2...(13) HG2 GLU 101 - HB2 LEU 12 OK 27 100 - 27 - 4.9/208=4, 10206/3.1=2...(13) HG2 GLN 96 - HB2 LEU 12 OK 25 92 - 27 - 9880/3.1=4, ~8777=3...(12) HB2 ASP 26 - HB2 LEU 12 OK 19 65 - 29 - 4.4/201=7, ~11278=6...(8) HG3 GLU 54 - HB2 LEU 12 OK 17 87 - 20 - 8344/3.1=3, 8076/3.1=2...(4) HG2 GLN 89 - HB2 LEU 12 OK 11 59 - 18 - 4.9/7570=2, 3.0/204=2...(4) HG2 GLN 49 - HB2 LEU 12 lone 9 98 - 9 - 3.5/9376=2, 3.5/9377=2 HG3 GLU 94 - HB2 LEU 12 lone 7 73 - 9 - HB2 GLN 19 - HB2 LEU 12 lone 6 88 - 7 - HB3 GLN 49 - HB2 LEU 12 lone 5 68 - 8 - 4.5/9376=1, 4.5/9377=1 Peak 8774 from cnoeabs.peaks (2.28, 1.86, 43.12 ppm; 4.63 A): 3 out of 30 assignments used, quality = 0.95: HB3 GLN 72 + HB3 LEU 12 OK 78 100 - 78 - 8476/3.1=14, ~9881=12...(26) HG2 GLN 72 + HB3 LEU 12 OK 68 98 - 70 - ~9881=17, 9880/3.1=14...(21) HB3 GLU 75 + HB3 LEU 12 OK 33 99 - 34 - 8476/3.1=6, ~8476=4...(15) HB2 GLU 75 - HB3 LEU 12 OK 33 99 - 34 - 8476/3.1=6, ~8476=4...(15) HB2 GLN 86 - HB3 LEU 12 OK 30 96 - 32 - ~10670=3, 8076/3.1=2...(14) HG2 GLN 86 - HB3 LEU 12 OK 29 100 - 29 - 9880/3.1=3, ~10670=3...(14) HG2 GLN 96 - HB3 LEU 12 OK 26 96 - 27 - 9880/3.1=3, 3.0/2644=2...(13) HG2 GLU 101 - HB2 LEU 17 OK 26 89 - 29 - 10206/3.1=3, 10206/3.1=2...(14) HG3 GLU 101 - HB2 LEU 17 OK 26 88 - 29 - 10206/3.1=3, 10206/3.1=2...(14) HG3 GLU 101 - HB3 LEU 12 OK 24 100 - 24 - 4.9/216=3, 10206/3.1=2...(11) HG2 GLU 101 - HB3 LEU 12 OK 24 100 - 24 - 4.9/216=3, 10206/3.1=2...(11) HB3 GLN 72 - HB2 LEU 17 OK 21 88 - 24 - 10215/3.1=3, ~10922=2...(11) HG3 GLU 54 - HB2 LEU 17 OK 21 77 - 27 - 8344/3.1=4, 8344/3.1=4...(10) HG2 GLN 72 - HB2 LEU 17 OK 16 84 - 20 - 9867/3.1=2, ~9868=2...(7) HG3 GLU 54 - HB3 LEU 12 OK 16 92 - 17 - 8344/3.1=3, 8076/3.1=1...(4) HB3 GLU 75 - HB2 LEU 17 OK 14 86 - 16 - 10215/3.1=1, 4.6/7079=1 HB2 GLU 75 - HB2 LEU 17 OK 14 85 - 16 - 10215/3.1=1, 4.6/7079=1 HB2 GLN 19 - HB2 LEU 17 OK 11 78 - 15 - 4.6/8115=5 HG2 GLN 86 - HB2 LEU 17 OK 11 88 - 12 - HG2 GLN 89 - HB3 LEU 12 OK 11 68 - 15 - 4.0/3492=2, 3.0/3510=1...(4) HB2 GLN 86 - HB2 LEU 17 poor 10 81 - 12 - HG2 GLN 96 - HB2 LEU 17 poor 9 81 - 10 - HB2 GLN 19 - HB3 LEU 12 lone 8 93 - 8 - 4.6/8115=2 HG2 GLN 49 - HB3 LEU 12 lone 7 95 - 7 - ~9376=1 HG3 GLU 94 - HB3 LEU 12 lone 7 81 - 8 - HB3 GLN 49 - HB3 LEU 12 lone 4 75 - 5 - HG2 GLN 89 - HB2 LEU 17 lone 3 54 - 6 - HG3 GLU 94 - HB2 LEU 17 lone 3 65 - 4 - HG2 GLN 49 - HB2 LEU 17 lone 3 80 - 3 - HB3 GLN 49 - HB2 LEU 17 lone 2 60 - 3 - Peak 8775 from cnoeabs.peaks (2.28, 0.85, 23.88 ppm; 3.86 A): 3 out of 45 assignments used, quality = 0.94: HB3 GLN 72 + QD1 LEU 12 OK 74 100 - 74 - 8476/2.1=13, ~9881=11...(25) HG2 GLN 72 + QD1 LEU 12 OK 66 98 - 67 - ~9881=15, 9880/2.1=12...(22) HG3 GLU 54 + QG2 VAL 25 OK 27 89 - 31 - 8343/2.1=6, 8344=6...(12) HB3 GLU 75 - QD1 LEU 12 OK 27 99 - 27 - 8476/2.1=5, ~8476=4...(10) HB2 GLU 75 - QD1 LEU 12 OK 27 99 - 27 - 8476/2.1=5, ~8476=4...(10) HG2 GLU 101 - QD1 LEU 12 OK 23 100 - 23 - 10206=3, 4.0/10204=3...(8) HG3 GLU 101 - QD1 LEU 12 OK 23 100 - 23 - 10206=3, 4.0/10204=3...(8) HB2 GLN 86 - QD1 LEU 12 OK 20 96 - 21 - 8076/2.1=2, ~10670=2...(10) HG2 GLN 86 - QD1 LEU 12 OK 19 100 - 19 - 9880/2.1=3, 9867=2...(8) HB3 GLN 72 - QG2 VAL 25 OK 19 99 - 19 - ~8950=2, 9863=2...(8) HG2 GLN 72 - QG2 VAL 25 OK 19 95 - 20 - ~8950=3, 1.8/9868=2...(6) HG2 GLN 96 - QD1 LEU 12 OK 18 96 - 19 - 9880/2.1=3, ~8777=2...(9) HG3 GLU 54 - QD1 LEU 12 OK 15 92 - 16 - 8344=3, 1.8/8346=2, 8076/2.1=1 HB3 GLN 49 - QD1 LEU 51 OK 12 66 - 18 - 1365/3.9=3, 3.0/1483=2...(7) HG2 GLU 101 - QG2 VAL 25 OK 11 99 - 12 - 4.9/8525=2, 4.0/10204=1...(4) HG3 GLU 101 - QG2 VAL 25 OK 11 99 - 12 - 4.9/8525=2, 4.0/10204=1...(4) HB3 GLN 72 - QD1 LEU 51 OK 11 94 - 11 - 4.6/8081=2, 9863=1, 3.0/9868=1 HG3 GLU 54 - QD1 LEU 51 OK 10 82 - 13 - 9461/3.9=3, 8344=2...(4) HB3 GLU 75 - QG2 VAL 25 poor 10 97 - 10 - ~9938=1, ~9948=1 HB2 GLU 75 - QG2 VAL 25 poor 10 96 - 10 - ~9938=1, ~9948=1 HG2 GLN 72 - QD1 LEU 51 poor 9 89 - 10 - 1.8/9868=1, 9867=1 HG2 GLN 89 - QD1 LEU 12 lone 7 68 - 10 - HG2 GLN 49 - QD1 LEU 51 lone 6 86 - 7 - 1373/3.9=3, 4.0/1483=2 HG2 GLN 96 - QG2 VAL 25 lone 6 93 - 6 - HG3 GLU 94 - QD1 LEU 12 lone 5 81 - 7 - HG2 GLN 49 - QG2 VAL 25 lone 5 92 - 6 - HG2 GLN 49 - QD1 LEU 12 lone 5 95 - 6 - HB2 GLN 19 - QD1 LEU 12 lone 5 93 - 6 - HG2 GLN 86 - QD1 LEU 51 lone 5 93 - 5 - 4.9/1489=1 HG2 GLU 101 - QD1 LEU 51 lone 4 94 - 5 - HG3 GLU 101 - QD1 LEU 51 lone 4 94 - 5 - HB2 GLN 86 - QD1 LEU 51 lone 4 87 - 5 - 4.6/1489=1 HG2 GLN 86 - QG2 VAL 25 lone 4 98 - 4 - HB2 GLN 19 - QG2 VAL 25 lone 4 90 - 4 - 4.6/8116=2 HG2 GLN 89 - QG2 VAL 25 lone 4 64 - 6 - HB3 GLN 49 - QD1 LEU 12 lone 3 75 - 5 - HB3 GLU 75 - QD1 LEU 51 lone 3 91 - 4 - HB3 GLN 49 - QG2 VAL 25 lone 3 72 - 5 - HB2 GLU 75 - QD1 LEU 51 lone 3 91 - 4 - HB2 GLN 86 - QG2 VAL 25 lone 3 93 - 3 - HG2 GLN 96 - QD1 LEU 51 lone 3 87 - 3 - HG3 GLU 94 - QG2 VAL 25 lone 3 77 - 3 - HG3 GLU 94 - QD1 LEU 51 lone 2 71 - 3 - HB2 GLN 19 - QD1 LEU 51 lone 2 83 - 2 - HG2 GLN 89 - QD1 LEU 51 lone 1 58 - 2 - Peak 8776 from cnoeabs.peaks (2.62, 0.63, 25.54 ppm; 4.46 A): 4 out of 7 assignments used, quality = 0.91: HG3 GLN 72 + QD2 LEU 12 OK 81 99 - 82 - 9881=33, 1.8/9880=17...(24) HE2 LYS 13 + QD2 LEU 12 OK 27 82 - 32 - 7.1/6116=8, 8802/8526=3...(12) HG3 GLU 75 + QD2 LEU 12 OK 23 70 - 33 - 5.0/8786=11, 3.0/8476=5...(9) HB3 GLN 81 + QD2 LEU 12 OK 16 100 - 16 - 2276/9878=2, 7000/9877=2...(7) HB3 PHE 10 - QD2 LEU 12 poor 8 63 - 13 - ~8723=1, 7000/9877=1, ~8156=1 HB3 ASP 65 - QD2 LEU 12 lone 5 77 - 6 - HB2 ASP 46 - QD2 LEU 12 lone 1 61 - 2 - Peak 8777 from cnoeabs.peaks (1.75, 0.63, 25.54 ppm; 4.20 A): 5 out of 7 assignments used, quality = 0.88: HB3 LEU 36 + QD2 LEU 12 OK 50 100 - 50 - 1034/3.8=5, 9141/4.7=5...(21) HB ILE 23 + QD2 LEU 12 OK 43 85 - 51 - 8930=15, 4.4/10846=7...(20) HG12 ILE 23 + QD2 LEU 12 OK 32 79 - 40 - 3.0/8930=11, 2.1/8546=4...(16) HG LEU 55 + QD2 LEU 12 OK 21 100 - 20 - 2.1/8072=6, ~8071=2...(4) HB2 GLN 96 + QD2 LEU 12 OK 21 84 - 24 - 4.0/8786=3, 3.0/9880=3...(9) HB3 PRO 35 - QD2 LEU 12 lone 8 100 - 8 - 4.9/234=2 HB3 ARG 66 - QD2 LEU 12 lone 3 68 - 4 - Peak 8779 from cnoeabs.peaks (4.25, 0.85, 23.88 ppm; 3.57 A): 5 out of 30 assignments used, quality = 0.95: HA VAL 102 + QD1 LEU 12 OK 59 99 - 59 - ~8526=11, ~10212=8...(21) HA ALA 24 + QG2 VAL 25 OK 56 99 - 56 - 654/4.0=18, 8148=9...(12) HA ALA 24 + QD1 LEU 12 OK 42 100 - 42 - 8148=7, 3.0/10845=5...(15) HA LEU 109 + QD1 LEU 12 OK 32 99 - 32 - 3001=4, 3.0/3017=4...(14) HA LEU 109 + QD1 LEU 51 OK 26 92 - 29 - 3001=4, 3.0/3009=4...(13) HA ALA 24 - QD1 LEU 51 OK 22 94 - 24 - 8148=3, 3.0/10845=3...(8) HA ILE 28 - QG2 VAL 25 OK 21 99 - 21 - 9023/4.1=5, 748/2.1=2...(6) HA VAL 29 - QD1 LEU 51 OK 16 87 - 19 - 3.2/11211=3, 3.2/11210=3...(5) HA VAL 102 - QG2 VAL 25 OK 16 97 - 17 - 6303/4.0=2, 3.2/8772=2...(6) HA VAL 102 - QD1 LEU 51 OK 16 92 - 17 - 3.2/8772=2, ~8527=2...(4) HA ILE 28 - QD1 LEU 12 OK 14 100 - 14 - 8067/4.7=3 HA SER 38 - QD1 LEU 51 OK 13 91 - 15 - 1084/4.6=4, 1082/3.9=3...(5) HA ALA 47 - QG2 VAL 25 OK 13 85 - 15 - ~8312=2, 2.9/8969=2...(7) HA VAL 29 - QD1 LEU 12 OK 12 96 - 13 - 3.2/11210=2, 3.2/11211=2 HA ALA 47 - QD1 LEU 51 OK 12 78 - 15 - 3.6/8081=4, ~10904=3...(5) HA LEU 109 - QG2 VAL 25 lone 9 97 - 10 - 3001=1, 3.0/3017=1 HA VAL 29 - QG2 VAL 25 poor 9 93 - 10 - 3.2/11210=2, ~6371=1 HB THR 74 - QD1 LEU 12 poor 9 87 - 11 - ~8074=2, 8499/2.1=2, ~9956=1 HA ILE 28 - QD1 LEU 51 lone 8 94 - 9 - HA ASN 87 - QD1 LEU 51 lone 7 69 - 10 - ~1481=2, ~1473=2...(5) HB THR 74 - QD1 LEU 51 lone 7 77 - 9 - ~9405=1, ~10911=1, 8499/3.1=1 HA ALA 47 - QD1 LEU 12 lone 6 88 - 6 - HA SER 38 - QG2 VAL 25 lone 6 96 - 6 - ~6462=2 HB THR 74 - QG2 VAL 25 lone 5 84 - 5 - HA ASN 87 - QD1 LEU 12 lone 4 79 - 5 - HA SER 38 - QD1 LEU 12 lone 3 99 - 3 - HA ASN 87 - QG2 VAL 25 lone 2 76 - 2 - HA3 GLY 106 - QD1 LEU 12 lone 1 95 - 1 - HA3 GLY 106 - QD1 LEU 51 lone 1 86 - 1 - HA3 GLY 106 - QG2 VAL 25 lone 1 92 - 1 - Peak 8780 from cnoeabs.peaks (4.18, 0.63, 25.54 ppm; 4.87 A): 2 out of 5 assignments used, quality = 0.91: HA GLN 72 + QD2 LEU 12 OK 90 100 - 90 - 9878=31, 2.9/9877=24...(27) HA ALA 57 + QD2 LEU 12 OK 10 96 - 10 - 7068/8786=1, 2313/9881=1 HB THR 5 - QD2 LEU 12 lone 9 100 - 9 - 8659/2.1=2 HA ALA 62 - QD2 LEU 12 lone 8 100 - 8 - 2313/9881=1 HA HIS 59 - QD2 LEU 12 lone 7 82 - 8 - 11081/9877=3 Peak 8781 from cnoeabs.peaks (3.80, 1.53, 26.71 ppm; 5.25 A): 4 out of 33 assignments used, quality = 0.99: HA ALA 73 + HG LEU 12 OK 84 99 - 85 - 8490/2.1=24, ~8494=17...(23) HA LYS 84 + HG LEU 109 OK 63 99 - 63 - ~10739=11, ~10740=9...(26) HA LYS 84 + HG LEU 12 OK 59 100 - 59 - 8078/2.1=8, 3208=5...(31) HA ALA 73 + HG LEU 109 OK 59 98 - 60 - 10495/2.1=8, ~3042=5...(27) HB2 SER 105 - HG LEU 12 OK 41 99 - 42 - 3.9/224=7, ~10252=5...(13) HB3 SER 105 - HG LEU 12 OK 41 99 - 42 - 3.9/224=7, ~10252=5...(13) HA LYS 98 - HG LEU 12 OK 38 99 - 39 - 3.7/8070=6, 8078/2.1=5...(14) HB2 PHE 79 - HG LEU 12 OK 26 98 - 27 - ~10835=8, 8078/2.1=4...(6) HB3 TRP 16 - HG LEU 12 OK 26 87 - 29 - 4.0/217=4, 433/3.7=4...(11) HA TRP 80 - HG LEU 12 OK 23 75 - 30 - ~10002=6, 10004/2.1=4...(11) HB3 TRP 16 - HG LEU 36 poor 9 36 - 24 - ~1058=5, ~1050=5...(6) HB2 PHE 79 - HG LEU 109 lone 7 96 - 7 - HA LYS 98 - HG LEU 109 lone 7 98 - 7 - HA ARG 44 - HG LEU 109 lone 6 70 - 9 - 9251/3.0=1 HB2 PHE 79 - HG LEU 36 poor 6 44 - 12 - 2503/3.7=2, ~9163=2...(6) HB2 SER 105 - HG LEU 109 lone 5 98 - 5 - HB3 SER 105 - HG LEU 109 lone 5 98 - 5 - HA ALA 73 - HG LEU 36 lone 4 46 - 10 - ~8493=1, 10495/2.1=1 HA LYS 98 - HG LEU 36 lone 4 46 - 9 - 2688/2.1=1, ~7247=1 HA TRP 80 - HG LEU 109 lone 4 74 - 6 - HB3 TRP 16 - HG LEU 109 lone 4 85 - 5 - HA ARG 44 - HG LEU 36 poor 3 28 - 11 - 9251/3.0=2, ~10872=1, ~10871=1 HA ARG 44 - HG LEU 12 lone 3 71 - 4 - HA3 GLY 32 - HG LEU 109 lone 3 72 - 4 - HA LYS 84 - HG LEU 36 lone 2 48 - 5 - HA3 GLY 97 - HG LEU 12 lone 2 70 - 3 - HA3 GLY 97 - HG LEU 36 lone 2 27 - 8 - ~9146=2, ~8239=2...(4) HA3 GLY 32 - HG LEU 12 lone 2 73 - 3 - HA3 GLY 97 - HG LEU 109 lone 1 68 - 2 - HB2 SER 105 - HG LEU 36 lone 1 46 - 3 - HB3 SER 105 - HG LEU 36 lone 1 46 - 3 - HA TRP 80 - HG LEU 36 lone 1 30 - 4 - HA3 GLY 32 - HG LEU 36 lone 1 29 - 3 - Peak 8782 from cnoeabs.peaks (5.37, 0.85, 23.88 ppm; 4.11 A): 6 out of 6 assignments used, quality = 0.90: HA VAL 14 + QD1 LEU 51 OK 44 94 - 46 - 3.2/8812=5, 343/2.1=5...(25) HG1 THR 37 + QG2 VAL 25 OK 40 99 - 41 - 8959/4.0=10, 3.0/8257=7...(9) HA VAL 14 + QG2 VAL 25 OK 37 99 - 38 - 8959/4.0=8, 3.6/10845=4...(18) HA VAL 14 + QD1 LEU 12 OK 34 100 - 34 - ~8090=5, 3.2/8812=5...(14) HG1 THR 37 + QD1 LEU 51 OK 21 94 - 23 - ~8259=5, 2.8/9193=5...(7) HG1 THR 37 + QD1 LEU 12 OK 11 100 - 11 - 3.0/8257=2, 2.8/9193=2...(4) Peak 8783 from cnoeabs.peaks (4.58, 1.18, 43.12 ppm; 5.11 A): 5 out of 7 assignments used, quality = 0.89: HA ILE 11 + HB2 LEU 12 OK 77 100 - 77 - 6096/3.9=32, 8758=17...(21) HA ASN 71 + HB2 LEU 12 OK 22 93 - 24 - 10486/3.0=7, ~10846=5...(6) HA ASP 18 + HB2 LEU 12 OK 20 90 - 23 - ~457=3, ~6193=2, ~8080=2...(11) HB THR 37 + HB2 LEU 12 OK 14 96 - 15 - 9193/3.1=3, 6096/3.9=2...(5) HA THR 8 + HB2 LEU 12 OK 12 94 - 12 - 6096/3.9=3, ~6049=1, 10291/3.1=1 HA ASP 65 - HB2 LEU 12 lone 6 79 - 7 - 6096/3.9=1 HA PHE 41 - HB2 LEU 12 lone 1 61 - 2 - Peak 8785 from cnoeabs.peaks (7.76, 0.63, 25.54 ppm; 4.44 A): 3 out of 3 assignments used, quality = 0.94: H GLN 72 + QD2 LEU 12 OK 81 100 - 81 - 9877=32, 2.9/9878=21...(16) H VAL 102 + QD2 LEU 12 OK 64 100 - 64 - 4.0/8526=24...(18) HD22 ASN 71 + QD2 LEU 12 OK 12 82 - 14 - 5.7/10846=4, 2312/9881=2...(6) Peak 8786 from cnoeabs.peaks (7.95, 0.63, 25.54 ppm; 5.36 A): 3 out of 4 assignments used, quality = 0.86: H VAL 76 + QD2 LEU 12 OK 78 100 - 78 - 3.9/8072=35, 4.0/9952=30...(13) H GLN 96 + QD2 LEU 12 OK 21 93 - 22 - 4.0/8777=4, 4.8/9880=3...(7) HE21 GLN 96 + QD2 LEU 12 OK 19 73 - 25 - 4.6/8777=4, 3.5/9880=4...(7) HD22 ASN 85 - QD2 LEU 12 lone 3 85 - 3 - Peak 8787 from cnoeabs.peaks (8.98, 1.15, 23.43 ppm; 4.30 A): 4 out of 6 assignments used, quality = 0.89: H ASP 26 + HG2 LYS 13 OK 56 96 - 59 - 3.0/10801=13, 8982=10...(15) H ASP 26 + HG3 LYS 13 OK 56 96 - 59 - 3.0/10801=13, 8982=10...(15) H ILE 11 + HG2 LYS 13 OK 24 95 - 25 - 3.6/10801=4, 4.0/8757=3...(11) H ILE 11 + HG3 LYS 13 OK 24 95 - 25 - 3.6/10801=4, 4.0/8757=3...(11) H SER 34 - HG3 LYS 13 lone 5 82 - 6 - 683/10801=1 H SER 34 - HG2 LYS 13 lone 5 82 - 6 - 683/10801=1 Peak 8789 from cnoeabs.peaks (4.69, 1.15, 23.43 ppm; 4.42 A): 6 out of 14 assignments used, quality = 0.93: HA LEU 12 + HG2 LYS 13 OK 44 100 - 44 - 6111/4.9=17, 3.0/8539=4...(14) HA LEU 12 + HG3 LYS 13 OK 44 100 - 44 - 6111/4.9=17, 3.0/8539=4...(14) HA LEU 36 + HG3 LYS 13 OK 43 84 - 52 - 1023=6, 1023/1.8=6...(23) HA LEU 36 + HG2 LYS 13 OK 43 84 - 52 - 1023=6, 1023/1.8=6...(23) HA SER 105 + HG2 LYS 13 OK 17 93 - 19 - 3.0/285=3, 2936/4.9=3...(7) HA SER 105 + HG3 LYS 13 OK 17 93 - 19 - 3.0/285=3, 2936/4.9=3...(7) HA ILE 90 - HG2 LYS 13 lone 5 99 - 5 - 6111/4.9=2 HA ILE 90 - HG3 LYS 13 lone 5 99 - 5 - 6111/4.9=2 HA TRP 16 - HG3 LYS 13 lone 5 91 - 5 - 6111/4.9=2 HA TRP 16 - HG2 LYS 13 lone 5 91 - 5 - 6111/4.9=2 HA ASN 108 - HG2 LYS 13 lone 3 100 - 2 - HA ASN 108 - HG3 LYS 13 lone 3 100 - 2 - HA HIS 7 - HG3 LYS 13 lone 2 100 - 2 - HA HIS 7 - HG2 LYS 13 lone 2 100 - 2 - Peak 8790 from cnoeabs.peaks (2.32, 1.15, 23.43 ppm; 4.59 A): 4 out of 20 assignments used, quality = 0.96: HB2 ASP 26 + HG3 LYS 13 OK 54 100 - 54 - 3.0/10801=14, ~10801=9...(15) HB2 ASP 26 + HG2 LYS 13 OK 54 100 - 54 - 3.0/10801=14, ~10801=9...(15) HB3 ASP 26 + HG3 LYS 13 OK 54 100 - 54 - 3.0/10801=14, ~10801=9...(15) HB3 ASP 26 + HG2 LYS 13 OK 54 100 - 54 - 3.0/10801=14, ~10801=9...(15) HB2 GLN 81 - HG3 LYS 13 OK 18 65 - 28 - ~11173=3, 10631/3.9=3...(16) HB2 GLN 81 - HG2 LYS 13 OK 18 65 - 28 - ~11173=3, 10631/3.9=3...(16) HG2 GLN 49 - HG3 LYS 13 OK 13 88 - 15 - 8791/3.0=2, 8791/3.0=2...(6) HG2 GLN 49 - HG2 LYS 13 OK 13 88 - 15 - 8791/3.0=2, 8791/3.0=2...(6) HG2 GLN 86 - HG3 LYS 13 poor 9 65 - 14 - 8791/3.0=2, 8791/3.0=2 HG2 GLN 86 - HG2 LYS 13 poor 9 65 - 14 - 8791/3.0=2, 8791/3.0=2 HG2 GLN 72 - HG2 LYS 13 lone 5 82 - 6 - HG2 GLN 72 - HG3 LYS 13 lone 5 82 - 6 - HB2 GLU 101 - HG2 LYS 13 lone 5 70 - 7 - 4.0/285=1, 2843/4.9=1 HB2 GLU 101 - HG3 LYS 13 lone 5 70 - 7 - 4.0/285=1, 2843/4.9=1 HG3 GLU 101 - HG2 LYS 13 lone 4 61 - 6 - 4.9/274=1 HG3 GLU 101 - HG3 LYS 13 lone 4 61 - 6 - 4.9/274=1 HG2 GLU 101 - HG3 LYS 13 lone 4 59 - 6 - 4.9/274=1 HG2 GLU 101 - HG2 LYS 13 lone 4 59 - 6 - 4.9/274=1 HG2 GLU 54 - HG2 LYS 13 lone 3 84 - 4 - HG2 GLU 54 - HG3 LYS 13 lone 3 84 - 4 - Peak 8791 from cnoeabs.peaks (2.32, 1.48, 28.30 ppm; 4.32 A): 10 out of 20 assignments used, quality = 0.94: HB2 ASP 26 + HD3 LYS 13 OK 35 100 - 35 - 3.0/10802=6, ~10801=6...(11) HB2 ASP 26 + HD2 LYS 13 OK 35 100 - 35 - 3.0/10802=6, ~10801=6...(11) HB3 ASP 26 + HD3 LYS 13 OK 35 100 - 35 - 3.0/10802=6, ~10801=6...(11) HB3 ASP 26 + HD2 LYS 13 OK 35 100 - 35 - 3.0/10802=6, ~10801=6...(11) HB2 GLN 81 + HD3 LYS 13 OK 25 61 - 40 - 3.0/11173=4, ~10606=4...(21) HB2 GLN 81 + HD2 LYS 13 OK 25 61 - 40 - 3.0/11173=4, ~10606=4...(21) HG2 GLN 49 + HD3 LYS 13 OK 14 91 - 15 - ~9370=1, 8790/3.0=1...(6) HG2 GLN 49 + HD2 LYS 13 OK 14 91 - 15 - ~9370=1, 8790/3.0=1...(6) HG2 GLN 86 + HD3 LYS 13 OK 12 70 - 17 - 1.8/316=1, 3357/3.0=1...(4) HG2 GLN 86 + HD2 LYS 13 OK 12 70 - 17 - 1.8/316=1, 3357/3.0=1...(4) HG2 GLN 72 - HD2 LYS 13 lone 5 85 - 6 - HG2 GLN 72 - HD3 LYS 13 lone 5 85 - 6 - HG3 GLU 101 - HD2 LYS 13 lone 4 65 - 6 - ~10950=1, 10950/3.0=1 HG3 GLU 101 - HD3 LYS 13 lone 4 65 - 6 - ~10950=1, 10950/3.0=1 HB2 GLU 101 - HD3 LYS 13 lone 4 65 - 6 - HB2 GLU 101 - HD2 LYS 13 lone 4 65 - 6 - HG2 GLU 101 - HD3 LYS 13 lone 4 63 - 6 - ~10950=1, 10950/3.0=1 HG2 GLU 101 - HD2 LYS 13 lone 4 63 - 6 - ~10950=1, 10950/3.0=1 HG2 GLU 54 - HD3 LYS 13 lone 2 81 - 3 - HG2 GLU 54 - HD2 LYS 13 lone 2 81 - 3 - Peak 8794 from cnoeabs.peaks (0.86, 1.31, 33.70 ppm; 4.51 A): 3 out of 17 assignments used, quality = 0.97: QG1 VAL 103 + HB2 LYS 13 OK 82 99 - 83 - 10232/3.0=20, ~10228=19...(24) HD2 LYS 98 + HB2 LYS 13 OK 67 100 - 67 - 2739=11, 3.0/2719=8...(32) QG2 VAL 103 + HB2 LYS 13 OK 55 70 - 80 - ~10228=19, 10230/3.0=15...(23) QG2 VAL 102 - HB2 LYS 13 OK 38 90 - 43 - 2.1/8795=11, ~8797=9...(13) QG2 ILE 11 - HB2 LYS 13 OK 38 99 - 39 - 8739/4.0=10, 8053=4...(15) QD1 LEU 12 - HB2 LYS 13 OK 34 96 - 36 - 232/4.0=7, 2.1/10662=3...(17) QD1 LEU 51 - HB2 LYS 13 OK 29 100 - 29 - 8796/1.8=3, 232/4.0=3...(13) QG2 VAL 25 - HB2 LYS 13 OK 19 97 - 20 - 232/4.0=5, ~8942=2...(8) QD1 LEU 109 - HB2 LYS 13 OK 17 92 - 18 - 3037/3.8=3, 3037/3.8=3...(6) QG1 VAL 6 - HB2 LYS 13 OK 15 94 - 16 - 10232/3.0=2, 10716=2...(6) QG2 ILE 67 - HB2 LYS 13 OK 14 59 - 24 - 3.1/11166=5, 4.0/6876=3...(8) QG2 VAL 6 - HB2 LYS 13 OK 13 88 - 15 - 10232/3.0=2, ~10232=1...(6) QD2 LEU 17 - HB2 LYS 13 OK 11 94 - 12 - 10301/4.0=4 QG1 VAL 69 - HB2 LYS 13 poor 8 75 - 10 - ~10473=1 QD1 LEU 17 - HB2 LYS 13 lone 7 85 - 8 - 6115/4.0=2 HG LEU 15 - HB2 LYS 13 lone 6 92 - 6 - HB2 LYS 84 - HB2 LYS 13 lone 4 88 - 4 - Peak 8795 from cnoeabs.peaks (0.19, 1.31, 33.70 ppm; 5.07 A): 2 out of 2 assignments used, quality = 0.93: QB ALA 24 + HB2 LYS 13 OK 87 100 - 87 - 8797/1.8=30, 8793/4.0=20...(13) QG1 VAL 102 + HB2 LYS 13 OK 47 71 - 66 - 8797/1.8=15, 8793/4.0=12...(16) Peak 8796 from cnoeabs.peaks (0.87, 1.60, 33.70 ppm; 4.03 A): 3 out of 17 assignments used, quality = 0.96: QG1 VAL 103 + HB3 LYS 13 OK 76 100 - 76 - 10232/3.0=16, ~10228=15...(23) QG2 VAL 103 + HB3 LYS 13 OK 61 82 - 74 - 10230/3.0=15, ~10228=15...(22) HD2 LYS 98 + HB3 LYS 13 OK 55 100 - 55 - 2739/1.8=8, 3.5/265=6...(26) QG2 ILE 11 - HB3 LYS 13 OK 33 95 - 35 - 8739/4.0=8, 8053/1.8=5...(15) QG2 VAL 102 - HB3 LYS 13 OK 28 79 - 35 - 2.1/8797=10, ~8795=6...(12) QD1 LEU 12 - HB3 LYS 13 OK 27 90 - 30 - 232/4.0=6, ~10662=2...(14) QD1 LEU 51 - HB3 LYS 13 OK 23 99 - 23 - 8794/1.8=2, 232/4.0=2...(10) QG2 ILE 67 - HB3 LYS 13 OK 17 73 - 22 - 4.0/273=3, ~11166=3...(10) QG2 VAL 25 - HB3 LYS 13 OK 16 91 - 18 - 232/4.0=4, 4.1/8984=1...(9) QD1 LEU 109 - HB3 LYS 13 OK 12 82 - 14 - 3037/3.8=2, 3037/3.8=2...(4) QG1 VAL 6 - HB3 LYS 13 OK 11 85 - 13 - 10232/3.0=2, 10716/1.8=1...(4) QG2 VAL 6 - HB3 LYS 13 poor 10 77 - 12 - 10232/3.0=1, ~10232=1 QG1 VAL 69 - HB3 LYS 13 poor 9 87 - 10 - ~10473=1 QD2 LEU 17 - HB3 LYS 13 lone 8 85 - 9 - 10301/4.0=3 QD1 LEU 17 - HB3 LYS 13 lone 5 73 - 6 - 6115/4.0=1 HG LEU 15 - HB3 LYS 13 lone 4 82 - 5 - HB2 LYS 84 - HB3 LYS 13 lone 2 77 - 3 - Peak 8797 from cnoeabs.peaks (0.19, 1.60, 33.70 ppm; 4.56 A): 2 out of 2 assignments used, quality = 0.86: QB ALA 24 + HB3 LYS 13 OK 77 100 - 78 - 8795/1.8=21, 8793/4.0=17...(14) QG1 VAL 102 + HB3 LYS 13 OK 38 65 - 58 - 8795/1.8=12, 8793/4.0=10...(14) Peak 8798 from cnoeabs.peaks (1.87, 1.48, 28.30 ppm; 3.82 A): 4 out of 26 assignments used, quality = 0.96: HB VAL 103 + HD3 LYS 13 OK 70 100 - 70 - 10713=14, 10228/5.4=12...(21) HB VAL 103 + HD2 LYS 13 OK 70 100 - 70 - 10713=14, 10228/5.4=12...(21) HB3 LEU 12 + HD3 LYS 13 OK 31 100 - 31 - 4.5/6123=5, 8539/3.0=3...(8) HB3 LEU 12 + HD2 LYS 13 OK 31 100 - 31 - 4.5/6123=5, 8539/3.0=3...(8) HB3 ARG 44 - HD3 LYS 13 OK 12 94 - 12 - 3.0/9251=2, 4.1/6549=2...(4) HB3 ARG 44 - HD2 LYS 13 OK 12 94 - 12 - 3.0/9251=2, 4.1/6549=2...(4) HB3 GLN 86 - HD3 LYS 13 poor 9 68 - 13 - 3348/3.0=1, 3.0/8791=1 HB3 GLN 86 - HD2 LYS 13 poor 9 68 - 13 - 3348/3.0=1, 3.0/8791=1 HB2 LEU 17 - HD3 LYS 13 lone 6 99 - 6 - 6113/5.8=1 HB2 LEU 17 - HD2 LYS 13 lone 6 99 - 6 - 6113/5.8=1 HB VAL 76 - HD2 LYS 13 lone 6 91 - 7 - 6113/5.8=1 HB VAL 76 - HD3 LYS 13 lone 6 91 - 7 - 6113/5.8=1 HB3 GLN 96 - HD2 LYS 13 lone 4 100 - 3 - HB3 GLN 96 - HD3 LYS 13 lone 4 100 - 3 - HB2 GLU 110 - HD2 LYS 13 lone 2 87 - 3 - HB2 GLU 110 - HD3 LYS 13 lone 2 87 - 3 - HG3 GLU 56 - HD2 LYS 13 lone 2 79 - 3 - HG3 GLU 56 - HD3 LYS 13 lone 2 79 - 3 - HB2 GLN 89 - HD2 LYS 13 lone 2 99 - 2 - HB2 GLN 89 - HD3 LYS 13 lone 2 99 - 2 - HB3 GLU 110 - HD2 LYS 13 lone 2 61 - 3 - HB3 GLU 110 - HD3 LYS 13 lone 2 61 - 3 - HB3 GLU 56 - HD3 LYS 13 lone 1 70 - 2 - HB3 GLU 56 - HD2 LYS 13 lone 1 70 - 2 - HG3 PRO 35 - HD3 LYS 13 lone 1 70 - 2 - HG3 PRO 35 - HD2 LYS 13 lone 1 70 - 2 - Peak 8799 from cnoeabs.peaks (0.86, 1.48, 28.30 ppm; 3.20 A): 5 out of 34 assignments used, quality = 0.95: QG1 VAL 103 + HD3 LYS 13 OK 57 99 - 58 - 2.1/10713=7, 10717=6...(22) QG1 VAL 103 + HD2 LYS 13 OK 57 99 - 58 - 2.1/10713=7, 10717=6...(22) QG2 VAL 103 + HD3 LYS 13 OK 36 70 - 53 - 2.1/10713=7, ~10713=5...(24) QG2 VAL 103 + HD2 LYS 13 OK 36 70 - 53 - 2.1/10713=7, ~10713=5...(24) HD2 LYS 98 + HD2 LYS 13 OK 34 100 - 34 - 2739/3.8=3, 8801/3.0=3...(8) HD2 LYS 98 - HD3 LYS 13 OK 34 100 - 34 - 2739/3.8=3, 8801/3.0=3...(8) QD1 LEU 51 - HD2 LYS 13 OK 29 100 - 29 - 2.1/1477=3, 1485=3...(10) QD1 LEU 51 - HD3 LYS 13 OK 29 100 - 29 - 2.1/1477=3, 1485=3...(10) QD1 LEU 12 - HD3 LYS 13 OK 23 96 - 24 - 3.1/8798=2, 1485=2...(12) QD1 LEU 12 - HD2 LYS 13 OK 23 96 - 24 - 3.1/8798=2, 1485=2...(12) QG2 VAL 102 - HD2 LYS 13 OK 22 90 - 25 - ~8802=4, ~8807=3...(11) QG2 VAL 102 - HD3 LYS 13 OK 22 90 - 25 - ~8802=4, ~8807=3...(11) QD1 LEU 109 - HD2 LYS 13 OK 20 92 - 21 - 3037=3, 3037/1.8=3...(8) QD1 LEU 109 - HD3 LYS 13 OK 20 92 - 21 - 3037=3, 3037/1.8=3...(8) QG2 ILE 11 - HD3 LYS 13 OK 20 99 - 20 - 8739/5.8=3, 8053/3.8=2...(8) QG2 ILE 11 - HD2 LYS 13 OK 20 99 - 20 - 8739/5.8=3, 8053/3.8=2...(8) QG2 VAL 25 - HD2 LYS 13 poor 10 97 - 10 - 232/5.8=1 QG2 VAL 25 - HD3 LYS 13 poor 10 97 - 10 - 232/5.8=1 QG1 VAL 6 - HD3 LYS 13 lone 9 94 - 9 - 10832/3.0=1 QG1 VAL 6 - HD2 LYS 13 lone 9 94 - 9 - 10832/3.0=1 QG2 VAL 6 - HD3 LYS 13 lone 8 88 - 8 - QG2 VAL 6 - HD2 LYS 13 lone 8 88 - 8 - QD2 LEU 17 - HD3 LYS 13 lone 6 94 - 6 - QD2 LEU 17 - HD2 LYS 13 lone 6 94 - 6 - QG1 VAL 69 - HD3 LYS 13 lone 5 75 - 7 - QG1 VAL 69 - HD2 LYS 13 lone 5 75 - 7 - QG2 ILE 67 - HD2 LYS 13 lone 4 59 - 7 - QG2 ILE 67 - HD3 LYS 13 lone 4 59 - 7 - QD1 LEU 17 - HD3 LYS 13 lone 4 85 - 5 - QD1 LEU 17 - HD2 LYS 13 lone 4 85 - 5 - HG LEU 15 - HD3 LYS 13 lone 2 92 - 3 - HG LEU 15 - HD2 LYS 13 lone 2 92 - 3 - HB2 LYS 84 - HD3 LYS 13 lone 2 88 - 2 - HB2 LYS 84 - HD2 LYS 13 lone 2 88 - 2 - Peak 8800 from cnoeabs.peaks (0.20, 1.48, 28.30 ppm; 4.61 A): 4 out of 4 assignments used, quality = 0.98: QB ALA 24 + HD3 LYS 13 OK 73 100 - 73 - 8802/3.0=23, 8797/3.8=19...(8) QB ALA 24 + HD2 LYS 13 OK 73 100 - 73 - 8802/3.0=23, 8797/3.8=19...(8) QG1 VAL 102 + HD3 LYS 13 OK 45 79 - 57 - 8802/3.0=13, 8807/3.0=11...(16) QG1 VAL 102 + HD2 LYS 13 OK 45 79 - 57 - 8802/3.0=13, 8807/3.0=11...(16) Peak 8801 from cnoeabs.peaks (0.86, 2.60, 41.15 ppm; 3.60 A): 8 out of 17 assignments used, quality = 0.92: QG1 VAL 103 + HE2 LYS 13 OK 50 100 - 50 - 10832=11, 2.1/10831=6...(16) QG2 VAL 103 + HE2 LYS 13 OK 36 75 - 48 - 2.1/10832=9, 10832=6...(18) HD2 LYS 98 + HE2 LYS 13 OK 34 100 - 34 - 8806/1.8=4, 3.5/320=4...(17) QG2 VAL 102 + HE2 LYS 13 OK 24 85 - 28 - 2.1/8802=10, ~8807=6...(9) QD1 LEU 51 + HE2 LYS 13 OK 20 100 - 20 - 8806/1.8=3, 1485/3.0=2...(7) QD1 LEU 12 + HE2 LYS 13 OK 18 94 - 19 - 2.1/8776=3, 8806/1.8=2...(6) QG2 ILE 11 + HE2 LYS 13 OK 16 98 - 16 - 8739/7.1=2, 8806/1.8=2...(9) QD1 LEU 109 + HE2 LYS 13 OK 12 88 - 14 - 3037/3.0=2, 3037/3.0=2...(4) QG1 VAL 6 - HE2 LYS 13 poor 9 91 - 10 - 10832=2, 2.1/10832=1, 8806/1.8=1 QG2 VAL 6 - HE2 LYS 13 lone 8 84 - 10 - 10832=2, 2.1/10832=2, 8806/1.8=1 QG2 VAL 25 - HE2 LYS 13 lone 7 95 - 8 - 8149/8802=1 QD2 LEU 17 - HE2 LYS 13 lone 5 91 - 6 - QG2 ILE 67 - HE2 LYS 13 lone 4 65 - 6 - 4.0/6556=1 QD1 LEU 17 - HE2 LYS 13 lone 4 81 - 5 - QG1 VAL 69 - HE2 LYS 13 lone 3 81 - 4 - HG LEU 15 - HE2 LYS 13 lone 2 88 - 3 - HB2 LYS 84 - HE2 LYS 13 lone 2 84 - 2 - Peak 8802 from cnoeabs.peaks (0.20, 2.60, 41.15 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.79: QB ALA 24 + HE2 LYS 13 OK 65 100 - 66 - 10316=19, 8807/1.8=19...(9) QG1 VAL 102 + HE2 LYS 13 OK 39 90 - 43 - 8807/1.8=11, 8797/4.9=5...(11) Peak 8803 from cnoeabs.peaks (0.77, 1.15, 23.43 ppm; 4.12 A): 5 out of 24 assignments used, quality = 0.93: QD2 LEU 36 + HG2 LYS 13 OK 57 91 - 63 - 1055=5, 1055/1.8=5...(39) QD2 LEU 36 + HG3 LYS 13 OK 57 91 - 63 - 1055=5, 1055/1.8=5...(39) QD1 ILE 11 + HG2 LYS 13 OK 30 100 - 30 - 3.2/8757=3, 4.9/8787=3...(13) QD1 ILE 11 + HG3 LYS 13 OK 30 100 - 30 - 3.2/8757=3, 4.9/8787=3...(13) HG2 LYS 52 + HG3 LYS 13 OK 27 87 - 31 - 1.8/1546=3, 1535=3...(15) HG2 LYS 52 - HG2 LYS 13 OK 27 87 - 31 - 1.8/1546=3, 1535=3...(15) HB3 LEU 55 - HG2 LYS 13 OK 22 100 - 22 - 1678/5.0=2, 3.1/9508=1...(7) HB3 LEU 55 - HG3 LYS 13 OK 22 100 - 22 - 1678/5.0=2, 3.1/9508=1...(7) QD1 ILE 67 - HG2 LYS 13 OK 21 73 - 29 - 11166/3.0=3, 8428/1.8=3...(11) QD1 ILE 67 - HG3 LYS 13 OK 21 73 - 29 - 11166/3.0=3, 8428/1.8=3...(11) QG2 ILE 28 - HG3 LYS 13 OK 19 98 - 20 - 759/5.0=1 QG2 ILE 28 - HG2 LYS 13 OK 19 98 - 20 - 759/5.0=1 QG2 VAL 69 - HG2 LYS 13 OK 19 99 - 19 - 10473=3, 10473/1.8=2...(6) QG2 VAL 69 - HG3 LYS 13 OK 19 99 - 19 - 10473=3, 10473/1.8=2...(6) QD2 LEU 109 - HG3 LYS 13 OK 17 96 - 18 - 3029/3.0=3, 3029/3.0=3, ~3037=2 QD2 LEU 109 - HG2 LYS 13 OK 17 96 - 18 - 3029/3.0=3, 3029/3.0=3, ~3037=2 QD1 ILE 23 - HG2 LYS 13 lone 8 96 - 9 - 8743/5.0=1 QD1 ILE 23 - HG3 LYS 13 lone 8 96 - 9 - 8743/5.0=1 QG2 ILE 23 - HG3 LYS 13 lone 7 70 - 10 - 4.4/8940=3 QG2 ILE 23 - HG2 LYS 13 lone 7 70 - 10 - 4.4/8940=3 QG2 ILE 90 - HG3 LYS 13 lone 6 98 - 6 - QG2 ILE 90 - HG2 LYS 13 lone 6 98 - 6 - QG1 VAL 29 - HG3 LYS 13 lone 4 95 - 4 - QG1 VAL 29 - HG2 LYS 13 lone 4 95 - 4 - Peak 8804 from cnoeabs.peaks (0.77, 1.48, 28.30 ppm; 4.41 A): 6 out of 24 assignments used, quality = 0.94: QD2 LEU 36 + HD2 LYS 13 OK 55 91 - 60 - 1055/3.0=5, 1055/3.0=5...(38) QD2 LEU 36 + HD3 LYS 13 OK 55 91 - 60 - 1055/3.0=5, 1055/3.0=5...(38) QD2 LEU 109 + HD2 LYS 13 OK 28 96 - 29 - 2.1/3037=4, 3029=3...(14) QD2 LEU 109 + HD3 LYS 13 OK 28 96 - 29 - 2.1/3037=4, 3029=3...(14) QD1 ILE 11 + HD3 LYS 13 OK 23 100 - 23 - 8803/3.0=2, 8803/3.0=2...(8) QD1 ILE 11 + HD2 LYS 13 OK 23 100 - 23 - 8803/3.0=2, 8803/3.0=2...(8) HB3 LEU 55 - HD3 LYS 13 OK 16 100 - 16 - 8803/3.0=2, 8803/3.0=2...(4) HB3 LEU 55 - HD2 LYS 13 OK 16 100 - 16 - 8803/3.0=2, 8803/3.0=2...(4) QD1 ILE 67 - HD3 LYS 13 OK 16 73 - 22 - 11166/3.8=3, 8428/3.0=3...(5) QD1 ILE 67 - HD2 LYS 13 OK 16 73 - 22 - 11166/3.8=3, 8428/3.0=3...(5) QG2 VAL 69 - HD3 LYS 13 OK 15 99 - 15 - 10473/3.0=2, 10473/3.0=2 QG2 VAL 69 - HD2 LYS 13 OK 15 99 - 15 - 10473/3.0=2, 10473/3.0=2 HG2 LYS 52 - HD3 LYS 13 OK 15 87 - 17 - 1535/3.0=2, 1535/3.0=2...(6) HG2 LYS 52 - HD2 LYS 13 OK 15 87 - 17 - 1535/3.0=2, 1535/3.0=2...(6) QG2 ILE 28 - HD3 LYS 13 OK 13 98 - 14 - 8803/3.0=1, 8803/3.0=1 QG2 ILE 28 - HD2 LYS 13 OK 13 98 - 14 - 8803/3.0=1, 8803/3.0=1 QD1 ILE 23 - HD2 LYS 13 lone 7 96 - 7 - QD1 ILE 23 - HD3 LYS 13 lone 7 96 - 7 - QG2 ILE 90 - HD2 LYS 13 lone 4 98 - 4 - QG2 ILE 90 - HD3 LYS 13 lone 4 98 - 4 - QG1 VAL 29 - HD2 LYS 13 lone 4 95 - 4 - QG1 VAL 29 - HD3 LYS 13 lone 4 95 - 4 - QG2 ILE 23 - HD2 LYS 13 lone 4 70 - 5 - QG2 ILE 23 - HD3 LYS 13 lone 4 70 - 5 - Peak 8806 from cnoeabs.peaks (0.85, 2.48, 41.15 ppm; 3.72 A): 7 out of 30 assignments used, quality = 0.89: QG1 VAL 103 + HE3 LYS 13 OK 49 94 - 52 - 10832/1.8=9, ~10831=6...(18) HD2 LYS 98 + HE3 LYS 13 OK 34 97 - 35 - 8801/1.8=5, 2739/4.9=3...(16) QG2 VAL 102 + HE3 LYS 13 OK 28 97 - 29 - 2.1/8807=8, ~8802=8...(10) QD1 LEU 51 + HE3 LYS 13 OK 22 100 - 22 - 8801/1.8=3, 1485/3.0=2...(7) QD1 LEU 12 + HE3 LYS 13 OK 20 100 - 20 - ~8776=3, 8801/1.8=3...(9) QG2 ILE 11 + HE3 LYS 13 OK 17 100 - 17 - 8739/7.1=3, 8801/1.8=2...(9) QD1 LEU 109 + HE3 LYS 13 OK 15 98 - 15 - 3037/3.0=3, 3037/3.0=3...(4) QG1 VAL 6 - HE3 LYS 13 lone 10 99 - 10 - 10832/1.8=2 HD2 LYS 98 - HB2 ASP 65 poor 9 72 - 13 - 2745=2, 8852/3.0=2...(5) QG2 VAL 6 - HE3 LYS 13 lone 9 96 - 9 - 10832/1.8=1, ~10832=1 QG2 VAL 25 - HE3 LYS 13 lone 8 100 - 8 - 8801/1.8=1, 8149/8807=1 QG1 VAL 69 - HB2 ASP 65 poor 7 39 - 19 - ~9800=4, 8452/1.8=4...(6) QG2 ILE 11 - HB2 ASP 65 lone 7 78 - 9 - 162/3.0=1 QD2 LEU 17 - HE3 LYS 13 lone 7 99 - 7 - QD1 LEU 17 - HE3 LYS 13 lone 5 95 - 5 - QD2 LEU 17 - HB2 ASP 65 lone 5 75 - 7 - 11147/4.0=2 QG2 VAL 25 - HB2 ASP 65 lone 5 77 - 6 - ~8950=2, 8969/4.6=1 QD1 LEU 51 - HB2 ASP 65 lone 4 77 - 5 - 8969/4.6=2 QD1 LEU 17 - HB2 ASP 65 lone 4 69 - 5 - HG LEU 15 - HE3 LYS 13 lone 3 98 - 3 - QD1 LEU 12 - HB2 ASP 65 lone 3 76 - 4 - QG1 VAL 69 - HE3 LYS 13 lone 3 59 - 4 - HB2 LYS 84 - HE3 LYS 13 lone 2 96 - 3 - QG1 VAL 103 - HB2 ASP 65 lone 2 68 - 3 - QG2 VAL 102 - HB2 ASP 65 lone 2 72 - 3 - HG LEU 15 - HB2 ASP 65 lone 2 74 - 2 - HB2 LYS 84 - HB2 ASP 65 lone 1 71 - 2 - QD1 LEU 109 - HB2 ASP 65 lone 1 74 - 1 - QG1 VAL 6 - HB2 ASP 65 lone 1 75 - 1 - QG2 VAL 6 - HB2 ASP 65 lone 1 71 - 1 - Peak 8807 from cnoeabs.peaks (0.20, 2.48, 41.15 ppm; 4.62 A): 2 out of 4 assignments used, quality = 0.86: QB ALA 24 + HE3 LYS 13 OK 74 100 - 74 - 8802/1.8=28, 10315=15...(9) QG1 VAL 102 + HE3 LYS 13 OK 44 85 - 52 - 8802/1.8=17, 8797/4.9=7...(11) QB ALA 24 - HB2 ASP 65 lone 7 77 - 9 - 8146/3.0=2, 10315=2, ~8954=2 QG1 VAL 102 - HB2 ASP 65 lone 2 60 - 3 - Peak 8809 from cnoeabs.peaks (0.22, 1.12, 36.50 ppm; 5.15 A): 3 out of 3 assignments used, quality = 0.96: QB ALA 24 + HB VAL 14 OK 70 88 - 79 - 8957/3.0=18, ~8937=17...(15) QG1 VAL 102 + HB VAL 14 OK 66 100 - 66 - 8527/2.1=19...(16) HG2 LYS 98 + HB VAL 14 OK 59 77 - 77 - 8095/2.1=19...(27) Peak 8812 from cnoeabs.peaks (0.83, 0.50, 23.02 ppm; 2.63 A): 7 out of 16 assignments used, quality = 0.84: QG2 ILE 23 + QG2 VAL 14 OK 30 75 - 40 - 3.2/8084=11, 8140=7...(11) QG2 VAL 102 + QG2 VAL 14 OK 28 100 - 29 - 2.1/8095=9, 10303=5...(7) QD1 LEU 51 + QG2 VAL 14 OK 26 88 - 29 - 3.1/8090=3, 1487=3...(13) HD2 LYS 98 + QG2 VAL 14 OK 24 71 - 34 - 3.0/8095=8, 1.8/354=3...(12) QD1 LEU 12 + QG2 VAL 14 OK 23 98 - 24 - 2.1/8090=5, 3.1/8091=3...(8) QG2 VAL 25 + QG2 VAL 14 OK 18 98 - 19 - 8782/3.2=2, 2.1/356=2...(6) HG LEU 15 + QG2 VAL 14 OK 12 100 - 12 - 5.0/357=3, 390/2.1=1, 3.0/356=1 QD2 LEU 17 - QG2 VAL 14 lone 9 99 - 9 - 10303=2 QG2 ILE 11 - QG2 VAL 14 lone 7 95 - 7 - 8735/4.0=1 QD1 LEU 17 - QG2 VAL 14 lone 7 100 - 7 - 2.1/10303=2 QG1 VAL 103 - QG2 VAL 14 lone 6 63 - 9 - 2.1/8091=2, 10234/4.0=1 QD1 LEU 109 - QG2 VAL 14 lone 4 100 - 4 - 2.1/8090=1 HB2 LYS 84 - QG2 VAL 14 lone 4 100 - 4 - 1.8/8090=1 QD1 ILE 67 - QG2 VAL 14 lone 3 71 - 4 - QG1 VAL 6 - QG2 VAL 14 lone 2 99 - 2 - QG2 VAL 6 - QG2 VAL 14 lone 2 100 - 2 - Peak 8813 from cnoeabs.peaks (5.16, 0.50, 23.02 ppm; 4.37 A): 2 out of 2 assignments used, quality = 0.59: HA LYS 13 + QG2 VAL 14 OK 52 100 - 52 - 6129/4.0=25, 2.9/8792=12...(13) HA ASP 46 + QG2 VAL 14 OK 14 84 - 16 - 6129/4.0=6, 8828/4.2=3...(5) Peak 8814 from cnoeabs.peaks (5.50, 0.95, 22.15 ppm; 4.37 A): 2 out of 3 assignments used, quality = 0.80: HA ILE 23 + QG1 VAL 14 OK 75 99 - 76 - 8084/2.1=39, 8829/4.2=21...(12) HA ILE 23 + QG1 VAL 25 OK 20 49 - 41 - 8155/2.1=16, 607/2.1=6...(15) HA ILE 23 - QG2 THR 74 lone 3 52 - 6 - Peak 8815 from cnoeabs.peaks (8.44, 0.50, 23.02 ppm; 3.99 A): 4 out of 8 assignments used, quality = 0.65: H ALA 22 + QG2 VAL 14 OK 33 92 - 36 - 4.6/8819=10, 8820/4.2=8...(7) H ASN 78 + QG2 VAL 14 OK 25 96 - 26 - 3.6/2422=6, 4.7/7097=5...(7) H LEU 55 + QG2 VAL 14 OK 18 100 - 18 - 8820/4.2=4, 6708/4.0=3...(5) H THR 74 + QG2 VAL 14 OK 14 63 - 22 - 3.6/8090=7, 3.6/8491=4...(6) H TRP 48 - QG2 VAL 14 poor 9 88 - 11 - 3.6/10904=3, 8820/4.2=1 H ASP 18 - QG2 VAL 14 lone 5 65 - 8 - 4.9/10303=2, 4.6/8091=1 H ASP 82 - QG2 VAL 14 lone 5 87 - 5 - 10616/4.2=1 H HIS 7 - QG2 VAL 14 lone 2 63 - 2 - Peak 8816 from cnoeabs.peaks (7.70, 0.50, 23.02 ppm; 5.18 A): 4 out of 6 assignments used, quality = 0.73: H LEU 51 + QG2 VAL 14 OK 42 100 - 42 - 4.0/8090=8, 4.6/8812=5...(12) QD PHE 79 + QG2 VAL 14 OK 33 99 - 33 - 2.2/8817=5, 10836/2.1=4...(11) HE3 TRP 16 + QG2 VAL 14 OK 20 96 - 21 - 8839/2.1=6, ~8840=4...(5) H VAL 69 + QG2 VAL 14 OK 15 98 - 16 - 4.0/11169=3, 6922/4.0=3 H LYS 84 - QG2 VAL 14 poor 8 61 - 13 - 4.0/8090=2 H TYR 39 - QG2 VAL 14 lone 4 96 - 4 - Peak 8817 from cnoeabs.peaks (7.29, 0.50, 23.02 ppm; 4.09 A): 5 out of 13 assignments used, quality = 0.75: QE PHE 104 + QG2 VAL 14 OK 36 92 - 39 - 5.6/8085=12, 2.2/8818=12...(8) QD PHE 99 + QG2 VAL 14 OK 35 99 - 35 - ~10870=6, 11228/2.1=5...(14) H PHE 99 + QG2 VAL 14 OK 19 70 - 27 - 4.8/8095=10, 4.2/2711=4...(7) QE PHE 79 + QG2 VAL 14 OK 17 96 - 18 - 2.2/8816=6, 11228/2.1=2...(4) HE3 TRP 60 + QG2 VAL 14 OK 11 99 - 11 - 2.5/8818=3, 5.1/8818=1...(5) HE3 TRP 80 - QG2 VAL 14 lone 9 99 - 9 - 2.5/8818=3, 5.9/357=1 HH2 TRP 60 - QG2 VAL 14 poor 9 71 - 12 - 2.4/8818=3, 11228/2.1=1...(4) HE3 TRP 48 - QG2 VAL 14 lone 8 93 - 9 - 6.0/8815=1 HZ PHE 10 - QG2 VAL 14 lone 7 79 - 9 - ~10878=1, 11228/2.1=1...(4) HZ2 TRP 48 - QG2 VAL 14 lone 6 79 - 8 - H ASN 20 - QG2 VAL 14 lone 5 92 - 6 - HE22 GLN 86 - QG2 VAL 14 lone 4 93 - 4 - HH2 TRP 42 - QG2 VAL 14 lone 4 96 - 4 - Peak 8818 from cnoeabs.peaks (7.20, 0.50, 23.02 ppm; 5.02 A): 4 out of 6 assignments used, quality = 0.65: QD PHE 104 + QG2 VAL 14 OK 46 82 - 56 - 3.7/8085=29...(10) HE21 GLN 27 + QG2 VAL 14 OK 16 85 - 18 - 8168/2.1=5, 11227/2.1=5...(4) HZ3 TRP 60 + QG2 VAL 14 OK 13 91 - 14 - 2.5/8817=3, 2.4/8817=2...(7) HZ3 TRP 80 + QG2 VAL 14 OK 12 95 - 13 - 2.5/8817=2...(5) HD1 TRP 60 - QG2 VAL 14 lone 9 100 - 9 - 11227/2.1=2, 5.1/8817=2 HD21 ASN 85 - QG2 VAL 14 lone 2 99 - 2 - Peak 8819 from cnoeabs.peaks (8.81, 0.50, 23.02 ppm; 4.40 A): 2 out of 6 assignments used, quality = 0.81: H ILE 23 + QG2 VAL 14 OK 70 99 - 71 - 3.0/8084=34, ~8814=15...(10) H LYS 13 + QG2 VAL 14 OK 37 61 - 60 - 2.9/8813=25, 4.6/352=16...(12) H GLU 63 - QG2 VAL 14 lone 7 94 - 8 - 603/8084=2, 611/10852=1 H ILE 90 - QG2 VAL 14 lone 7 82 - 8 - 603/8084=2, 611/10852=1 H ALA 64 - QG2 VAL 14 lone 5 71 - 7 - 9698/4.0=3 H GLU 101 - QG2 VAL 14 lone 4 59 - 7 - 10203/8095=2, 6128/4.0=1 Peak 8821 from cnoeabs.peaks (6.84, 0.12, 23.78 ppm; 4.27 A): 3 out of 9 assignments used, quality = 0.68: HZ PHE 41 + QD1 LEU 15 OK 59 98 - 60 - 8824/2.1=19...(12) HZ PHE 104 + QD1 LEU 15 OK 12 96 - 13 - 8824/2.1=4, 10938/2.1=3 H TRP 60 + QD1 LEU 15 OK 12 65 - 18 - 4.6/6804=5, 10455=4...(5) HD1 TRP 42 - QD1 LEU 15 lone 6 96 - 6 - 5.9/9236=2, 8824/2.1=2 HZ2 TRP 80 - QD1 LEU 15 lone 6 68 - 9 - 8824/2.1=3, 10938/2.1=1, ~411=1 H ASP 65 - QD1 LEU 15 lone 5 61 - 8 - 10455=1 HH2 TRP 80 - QD1 LEU 15 lone 4 71 - 6 - ~8824=2 HD21 ASN 87 - QD1 LEU 15 lone 2 90 - 2 - HD21 ASN 71 - QD1 LEU 15 lone 2 59 - 3 - 8824/2.1=2 Peak 8822 from cnoeabs.peaks (6.60, 0.12, 23.78 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.93: QD TYR 39 + QD1 LEU 15 OK 93 100 - 93 - 2.2/8101=32, 8825/2.1=31...(17) Peak 8823 from cnoeabs.peaks (6.93, 0.44, 23.32 ppm; 4.29 A): 7 out of 18 assignments used, quality = 0.89: QD PHE 41 + QD2 LEU 15 OK 45 79 - 57 - 3.8/8824=14, 9231/2.1=8...(13) QE PHE 41 + QD2 LEU 15 OK 41 63 - 64 - 2.2/8824=19, ~8821=13...(14) H LEU 17 + QD2 LEU 15 OK 39 99 - 39 - 4.6/411=14, 8102/2.1=6...(12) HZ3 TRP 48 + QD2 LEU 15 OK 20 99 - 20 - 8102/2.1=3, 10819/3.1=3...(7) HZ PHE 99 + HG3 LYS 98 OK 14 38 - 38 - 11114/1.8=7, 3.8/10915=6...(14) HZ PHE 99 + QD2 LEU 15 OK 14 100 - 14 - 8102/2.1=2, 3.8/10915=2...(4) HZ3 TRP 48 + HG3 LYS 98 OK 10 36 - 29 - 9337/3.0=4, ~9333=3...(14) HE21 GLN 72 - QD2 LEU 15 lone 5 82 - 6 - HD22 ASN 108 - QD2 LEU 15 lone 4 85 - 4 - HE22 GLN 19 - QD2 LEU 15 lone 3 100 - 3 - H LEU 17 - HG3 LYS 98 lone 2 37 - 7 - 4.6/6163=1 HD2 HIS 7 - QD2 LEU 15 lone 2 84 - 3 - HE21 GLN 72 - HG3 LYS 98 lone 1 26 - 4 - QE PHE 41 - HG3 LYS 98 lone 1 19 - 5 - 10406/3.6=1, 10406/3.6=1 HE22 GLN 19 - HG3 LYS 98 lone 1 37 - 2 - QD PHE 41 - HG3 LYS 98 lone 1 25 - 3 - HD22 ASN 108 - HG3 LYS 98 lone 0 28 - 2 - HD2 HIS 7 - HG3 LYS 98 lone 0 27 - 1 - Peak 8824 from cnoeabs.peaks (6.83, 0.44, 23.32 ppm; 4.59 A): 2 out of 12 assignments used, quality = 0.69: HZ PHE 41 + QD2 LEU 15 OK 65 100 - 65 - 8821/2.1=22...(11) HZ PHE 104 + QD2 LEU 15 OK 13 88 - 14 - 8821/2.1=5, 10938/2.1=3 HZ2 TRP 80 - QD2 LEU 15 poor 9 82 - 11 - 8821/2.1=2, 2.8/411=2...(5) HD1 TRP 42 - QD2 LEU 15 lone 6 99 - 6 - 8821/2.1=2, 11152/8125=1 HD21 ASN 71 - QD2 LEU 15 lone 6 75 - 8 - 5.7/6965=2, 8472/9753=1 HZ PHE 104 - HG3 LYS 98 poor 6 29 - 20 - 11121/1.8=4, ~10148=2...(11) HD21 ASN 87 - QD2 LEU 15 lone 3 97 - 3 - HZ PHE 41 - HG3 LYS 98 lone 1 38 - 4 - HD1 TRP 42 - HG3 LYS 98 lone 1 37 - 3 - HZ2 TRP 80 - HG3 LYS 98 lone 1 26 - 3 - ~11244=1 HD21 ASN 71 - HG3 LYS 98 lone 1 23 - 3 - HD21 ASN 87 - HG3 LYS 98 lone 0 34 - 1 - Peak 8825 from cnoeabs.peaks (6.61, 0.44, 23.32 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.94: QD TYR 39 + QD2 LEU 15 OK 94 100 - 94 - 8822/2.1=43, 2.2/8104=41...(14) QD TYR 39 - HG3 LYS 98 poor 4 38 - 11 - 2.2/10738=2, ~11051=1...(5) Peak 8830 from cnoeabs.peaks (3.81, 0.12, 23.78 ppm; 4.66 A): 3 out of 9 assignments used, quality = 0.97: HB2 SER 105 + QD1 LEU 15 OK 78 100 - 78 - 10251/2.1=21, 8535=20...(15) HB3 SER 105 + QD1 LEU 15 OK 78 100 - 78 - 10251/2.1=21, 8535=20...(15) HA LYS 84 + QD1 LEU 15 OK 38 99 - 38 - 8099/2.1=4, 4.0/399=4...(17) HA ALA 73 - QD1 LEU 15 OK 18 100 - 17 - 9905/3.1=2, 8099/2.1=2...(7) HA LYS 98 - QD1 LEU 15 OK 16 100 - 16 - 3.7/402=2, 2691/2.1=2...(6) HB3 TRP 16 - QD1 LEU 15 OK 13 68 - 19 - 4.3/8102=5, ~8832=3...(6) HB2 PHE 79 - QD1 LEU 15 OK 12 87 - 13 - 4.7/396=3, 2509/4.8=3...(5) HB3 SER 107 - QD1 LEU 15 lone 2 68 - 2 - HA3 GLY 32 - QD1 LEU 15 lone 1 91 - 2 - Peak 8832 from cnoeabs.peaks (0.96, 3.13, 29.83 ppm; 5.10 A): 7 out of 7 assignments used, quality = 0.92: HG3 LYS 52 + HB2 TRP 16 OK 46 96 - 48 - 8834/1.8=8, 1540=6...(14) QG1 VAL 76 + HB2 TRP 16 OK 39 96 - 41 - 8839/4.2=8, 8834/1.8=8...(10) HB2 LEU 15 + HB2 TRP 16 OK 32 100 - 32 - 6159/4.0=11, 8833/3.0=7...(8) QG1 VAL 14 + HB2 TRP 16 OK 27 99 - 27 - 11227/3.9=5, 8834/1.8=4...(7) QG1 VAL 25 + HB2 TRP 16 OK 27 93 - 29 - 8974/4.0=7, 8833/3.0=7...(8) QG2 THR 74 + HB2 TRP 16 OK 22 100 - 22 - 8839/4.2=4, 8834/1.8=3...(8) HG13 ILE 28 + HB2 TRP 16 OK 17 100 - 17 - 8833/3.0=3, 6159/4.0=3...(5) Peak 8833 from cnoeabs.peaks (0.97, 4.71, 56.06 ppm; 4.10 A): 7 out of 16 assignments used, quality = 0.79: QG1 VAL 25 + HA TRP 16 OK 29 99 - 29 - 8974/2.9=7, 8962=5...(10) HB2 LEU 15 + HA TRP 16 OK 27 99 - 28 - ~411=9, 6159/2.9=9...(7) HG3 LYS 52 + HA TRP 16 OK 21 82 - 26 - 8832/3.0=5, 6159/2.9=4...(11) QG1 VAL 76 + HA TRP 16 OK 20 84 - 24 - 8832/3.0=4, 8839/4.8=4...(10) QG1 VAL 14 + HA TRP 16 OK 16 93 - 17 - 6159/2.9=3, 8832/3.0=3...(7) QG2 THR 74 + HA TRP 16 OK 13 100 - 13 - 8832/3.0=2, 8839/4.8=2...(5) HG13 ILE 28 + HA TRP 16 OK 11 98 - 12 - 6159/2.9=2, 8832/3.0=2 QG2 THR 37 - HA TRP 16 lone 5 77 - 7 - 4.1/6448=2 QG1 VAL 25 - HA HIS 7 lone 4 73 - 5 - 8962=1 HG3 LYS 52 - HA HIS 7 lone 4 55 - 7 - 1539/3.6=3 HB2 LEU 15 - HA HIS 7 lone 4 72 - 5 - 4.6/412=1 QG2 THR 74 - HA HIS 7 lone 2 75 - 3 - QG1 VAL 76 - HA HIS 7 lone 2 56 - 3 - HG13 ILE 28 - HA HIS 7 lone 1 70 - 2 - QG1 VAL 14 - HA HIS 7 lone 1 65 - 2 - QG2 THR 37 - HA HIS 7 lone 1 51 - 2 - Peak 8834 from cnoeabs.peaks (0.93, 3.78, 29.83 ppm; 5.03 A): 6 out of 8 assignments used, quality = 0.86: QG1 VAL 76 + HB3 TRP 16 OK 43 99 - 43 - 8839/4.2=8, 9915/6.4=6...(14) HG3 LYS 52 + HB3 TRP 16 OK 41 100 - 41 - 8832/1.8=7, 8839/4.2=5...(14) QG1 VAL 14 + HB3 TRP 16 OK 24 96 - 25 - 11227/3.9=5, 8839/4.2=4...(7) HB2 LEU 15 + HB3 TRP 16 OK 23 87 - 26 - 6159/4.0=9, 8832/1.8=5...(8) QG2 THR 74 + HB3 TRP 16 OK 18 79 - 22 - 8839/4.2=4, 8832/1.8=3...(10) HG13 ILE 28 + HB3 TRP 16 OK 13 91 - 14 - 8832/1.8=2, 6159/4.0=2...(4) QG2 ILE 67 - HB3 TRP 16 lone 5 71 - 6 - 9746/1.8=1, 8839/4.2=1 QG2 VAL 103 - HB3 TRP 16 lone 2 61 - 4 - Peak 8838 from cnoeabs.peaks (7.29, 3.78, 29.83 ppm; 4.68 A): 5 out of 13 assignments used, quality = 0.82: QE PHE 79 + HB3 TRP 16 OK 42 97 - 43 - 2.2/437=11, ~5667=6...(10) QE PHE 104 + HB3 TRP 16 OK 37 93 - 40 - 2.2/436=10, ~426=7...(10) QD PHE 99 + HB3 TRP 16 OK 34 99 - 34 - 2.7/434=6, 10156/1.8=5...(12) H PHE 99 + HB3 TRP 16 OK 15 68 - 22 - 3.3/434=5, ~3788=3...(8) HE3 TRP 80 + HB3 TRP 16 OK 14 99 - 14 - 4.2/2540=4, 5.9/7163=3...(4) H ASN 20 - HB3 TRP 16 lone 8 93 - 8 - 6239/4.3=3, 8861/4.0=2 HH2 TRP 42 - HB3 TRP 16 lone 4 96 - 4 - HE3 TRP 48 - HB3 TRP 16 lone 4 92 - 4 - HE3 TRP 60 - HB3 TRP 16 lone 4 99 - 4 - HE22 GLN 86 - HB3 TRP 16 lone 4 92 - 4 - HZ2 TRP 48 - HB3 TRP 16 lone 3 81 - 4 - 5624/4.3=1 HZ PHE 10 - HB3 TRP 16 lone 2 81 - 3 - HH2 TRP 60 - HB3 TRP 16 lone 2 70 - 3 - Peak 8839 from cnoeabs.peaks (0.94, 7.68, 119.93 ppm; 4.48 A): 7 out of 7 assignments used, quality = 0.87: QG1 VAL 76 + HE3 TRP 16 OK 49 100 - 49 - 9915/2.5=13, ~10880=8...(11) HG3 LYS 52 + HE3 TRP 16 OK 26 100 - 26 - 8834/4.2=5, 8832/4.2=4...(9) QG1 VAL 14 + HE3 TRP 16 OK 25 100 - 25 - 2.1/8816=5, 8840/2.5=4...(9) QG2 THR 74 + HE3 TRP 16 OK 22 94 - 24 - 9915/2.5=5, 8483=4...(9) HB2 LEU 15 + HE3 TRP 16 OK 19 98 - 20 - 4.6/11203=7, 8832/4.2=3...(5) QG1 VAL 25 + HE3 TRP 16 OK 17 75 - 23 - 8840/2.5=4, 8833/4.8=3...(11) HG13 ILE 28 + HE3 TRP 16 OK 12 99 - 12 - 8840/2.5=2, 8832/4.2=2...(6) Peak 8840 from cnoeabs.peaks (0.96, 7.44, 121.04 ppm; 5.06 A): 7 out of 7 assignments used, quality = 0.88: QG1 VAL 76 + HZ3 TRP 16 OK 52 96 - 55 - 3.2/10880=15, 9915=13...(13) QG1 VAL 25 + HZ3 TRP 16 OK 27 93 - 29 - 677=5, 8839/2.5=4...(11) QG2 THR 74 + HZ3 TRP 16 OK 26 100 - 26 - 3.2/10880=5, 8839/2.5=5...(8) QG1 VAL 14 + HZ3 TRP 16 OK 24 99 - 24 - 8839/2.5=6, ~8816=4...(8) HG3 LYS 52 + HZ3 TRP 16 OK 18 95 - 19 - 8839/2.5=6, 8832/6.4=4...(6) HB2 LEU 15 + HZ3 TRP 16 OK 17 100 - 17 - 8839/2.5=5, 6159/8.3=4...(5) HG13 ILE 28 + HZ3 TRP 16 OK 13 100 - 13 - 8839/2.5=3, 8121/8884=2...(6) Peak 8843 from cnoeabs.peaks (7.32, 1.86, 42.84 ppm; 5.01 A): 11 out of 24 assignments used, quality = 0.94: HE22 GLN 81 + HB2 LEU 17 OK 37 99 - 38 - 8541/1.8=6, 8115=5...(11) QD PHE 99 + HB2 LEU 17 OK 36 90 - 40 - 8541/1.8=8, 10299/3.0=5...(15) H ASN 20 + HB2 LEU 17 OK 32 98 - 33 - 8115=9, 8541/1.8=6...(6) QE PHE 104 + HB2 LEU 17 OK 28 98 - 29 - 8541/1.8=5, 10299/3.0=4...(10) QD PHE 99 + HB3 LEU 12 OK 23 74 - 32 - 10914/3.1=6, ~10292=4...(12) QE PHE 79 + HB3 LEU 12 OK 20 80 - 25 - 10509/3.1=10, ~10835=7...(5) QE PHE 104 + HB3 LEU 12 OK 14 84 - 17 - 10509/3.1=6, ~10861=2...(5) HZ2 TRP 48 + HB2 LEU 17 OK 14 100 - 13 - 8541/1.8=3, 10299/3.0=2...(5) H ASN 20 + HB3 LEU 12 OK 12 84 - 14 - 8115=4, 8116/3.1=2, ~10292=2 HZ PHE 10 + HB2 LEU 17 OK 11 100 - 11 - 8541/1.8=2, 10299/3.0=2...(5) HH2 TRP 16 + HB3 LEU 12 OK 11 57 - 19 - 10297/3.1=5, ~10987=5...(4) QE PHE 79 - HB2 LEU 17 lone 8 95 - 9 - 8541/1.8=2, 10299/3.0=1 HZ2 TRP 48 - HB3 LEU 12 lone 8 88 - 9 - ~9345=1, 9336/1.8=1 HE3 TRP 60 - HB2 LEU 17 lone 7 88 - 8 - 8541/1.8=2, 10299/3.0=1 HE22 GLN 81 - HB3 LEU 12 lone 6 86 - 7 - 10978/3.1=1 HE3 TRP 80 - HB2 LEU 17 lone 6 90 - 7 - 8541/1.8=2, ~10829=1 HE22 GLN 50 - HB2 LEU 17 lone 4 81 - 5 - ~6603=1 HZ PHE 10 - HB3 LEU 12 lone 4 88 - 4 - HZ3 TRP 42 - HB2 LEU 17 lone 4 98 - 4 - HE3 TRP 80 - HB3 LEU 12 lone 3 74 - 4 - HH2 TRP 16 - HB2 LEU 17 lone 2 71 - 3 - HE3 TRP 60 - HB3 LEU 12 lone 2 73 - 3 - HZ3 TRP 42 - HB3 LEU 12 lone 2 84 - 2 - HE22 GLN 50 - HB3 LEU 12 lone 2 65 - 2 - Peak 8844 from cnoeabs.peaks (7.29, 0.84, 22.53 ppm; 3.35 A): 7 out of 26 assignments used, quality = 0.84: QD PHE 99 + QG2 VAL 102 OK 36 81 - 44 - 10916/2.1=7, 2.7/10216=6...(12) QE PHE 104 + QG2 VAL 102 OK 31 72 - 44 - ~10925=8, ~10923=7...(12) QD PHE 99 + QD2 LEU 17 OK 26 99 - 27 - 8541/3.1=3, 10161=3...(11) H ASN 20 + QD2 LEU 17 OK 18 92 - 20 - 8116=4, 8115/3.1=4...(8) H PHE 99 + QG2 VAL 102 OK 16 52 - 32 - 3.3/10216=6, 3.3/10712=4...(11) QE PHE 104 + QD2 LEU 17 OK 16 92 - 18 - 2.2/11147=3, 8541/3.1=2...(9) H ASN 20 + QG2 VAL 102 OK 14 72 - 19 - 8116=4, 4.1/8595=3...(7) H PHE 99 - QD2 LEU 17 poor 8 70 - 12 - 3.3/10216=2, 3.3/10712=2 HE3 TRP 48 - QD2 LEU 17 lone 7 93 - 8 - 2.5/482=1 HE3 TRP 80 - QG2 VAL 102 lone 7 81 - 9 - 2.5/10829=1, 8585/2.1=1 QE PHE 79 - QG2 VAL 102 lone 7 77 - 8 - 8585/2.1=2 HZ PHE 10 - QD2 LEU 17 lone 6 79 - 7 - 2.2/10877=1 HZ2 TRP 48 - QD2 LEU 17 lone 6 79 - 7 - 8541/3.1=1 HE3 TRP 60 - QG2 VAL 102 lone 5 82 - 7 - 8585/2.1=1 QE PHE 79 - QD2 LEU 17 lone 5 96 - 6 - HE3 TRP 60 - QD2 LEU 17 lone 5 99 - 5 - HE3 TRP 80 - QD2 LEU 17 lone 5 99 - 5 - HZ PHE 10 - QG2 VAL 102 lone 3 60 - 5 - HE22 GLN 86 - QD2 LEU 17 lone 3 93 - 3 - HZ2 TRP 48 - QG2 VAL 102 lone 3 60 - 4 - HE3 TRP 48 - QG2 VAL 102 lone 2 73 - 3 - HH2 TRP 60 - QG2 VAL 102 lone 2 53 - 4 - HH2 TRP 60 - QD2 LEU 17 lone 2 71 - 3 - HH2 TRP 42 - QG2 VAL 102 lone 2 77 - 3 - HE22 GLN 86 - QG2 VAL 102 lone 2 73 - 3 - HH2 TRP 42 - QD2 LEU 17 lone 2 96 - 2 - Peak 8845 from cnoeabs.peaks (9.17, 0.84, 22.53 ppm; 4.97 A): 5 out of 8 assignments used, quality = 0.95: H LEU 12 + QD2 LEU 17 OK 55 98 - 56 - 6104/3.1=8, 4.7/10212=8...(18) H TRP 16 + QD2 LEU 17 OK 50 100 - 50 - 4.9/10210=9, 4.6/482=9...(16) H GLN 27 + QD2 LEU 17 OK 47 100 - 47 - 2.9/483=6, 6325/4.0=5...(20) H LEU 12 + QG2 VAL 102 OK 38 80 - 47 - 4.7/10212=13...(12) H GLN 27 + QG2 VAL 102 OK 29 83 - 35 - 734/2.1=7, 9024/3.2=4...(13) H TRP 16 - QG2 VAL 102 OK 23 84 - 27 - 6161=3, 4.9/10210=3...(13) HE1 TRP 80 - QD2 LEU 17 OK 12 77 - 15 - 11124/4.8=6, 5.0/11147=1 HE1 TRP 80 - QG2 VAL 102 lone 6 58 - 10 - 5.0/11147=2, 5.9/10829=1 Peak 8847 from cnoeabs.peaks (1.96, 2.74, 41.20 ppm; 4.77 A): 6 out of 38 assignments used, quality = 0.87: HB3 GLN 19 + HB3 ASP 18 OK 53 93 - 57 - 3.0/8544=11...(10) HB3 GLN 19 + HB2 ASP 18 OK 53 93 - 57 - 3.0/8544=11...(10) HB2 GLN 27 + HB3 ASP 18 OK 13 97 - 13 - 3.0/8853=4, ~9001=3...(4) HB2 GLN 27 + HB2 ASP 18 OK 13 97 - 14 - 3.0/9001=4, ~9001=3...(4) HB3 GLN 27 + HB3 ASP 18 OK 13 95 - 13 - 3.0/8853=4, ~9001=3...(4) HB3 GLN 27 + HB2 ASP 18 OK 13 95 - 13 - 3.0/9001=4, ~9001=3...(4) HB VAL 69 - HB2 ASP 18 lone 8 98 - 8 - ~9800=3, ~9801=2, 9451/3.9=1 HB VAL 69 - HB3 ASP 18 lone 8 99 - 8 - ~9800=3, ~9801=2, 9451/3.9=1 HB3 GLN 89 - HB3 ASP 18 lone 7 100 - 7 - 1.8/8848=1, ~8848=1 HB3 GLN 89 - HB2 ASP 18 lone 7 99 - 7 - 1.8/8848=1, ~8848=1 HB2 GLN 72 - HB2 ASP 18 lone 5 75 - 7 - 2292/3.9=1, 1.8/8850=1 HB2 GLN 72 - HB3 ASP 18 lone 5 75 - 7 - 2292/3.9=1, 1.8/8850=1 HB3 GLU 101 - HB3 ASP 18 lone 5 97 - 5 - HB3 GLU 101 - HB2 ASP 18 lone 5 97 - 5 - HB2 GLU 54 - HB2 ASP 18 lone 4 100 - 4 - HB2 GLU 54 - HB3 ASP 18 lone 4 100 - 4 - HG3 PRO 100 - HB2 ASP 18 lone 3 100 - 3 - HG2 PRO 100 - HB2 ASP 18 lone 3 100 - 3 - HG3 PRO 100 - HB3 ASP 18 lone 3 100 - 3 - HG2 PRO 100 - HB3 ASP 18 lone 3 100 - 3 - HB3 LEU 70 - HB2 ASP 18 lone 3 98 - 3 - 9451/3.9=1 HB3 LEU 70 - HB3 ASP 18 lone 3 98 - 3 - 9451/3.9=1 HB3 PRO 100 - HB3 ASP 18 lone 2 70 - 4 - HB3 PRO 100 - HB2 ASP 18 lone 2 69 - 4 - HG13 ILE 90 - HB2 ASP 18 lone 2 99 - 2 - HG13 ILE 90 - HB3 ASP 18 lone 2 100 - 2 - HB2 GLU 94 - HB2 ASP 18 lone 2 93 - 3 - HB2 GLU 94 - HB3 ASP 18 lone 2 93 - 2 - HB3 GLU 63 - HB3 ASP 18 lone 2 94 - 2 - HB3 GLU 63 - HB2 ASP 18 lone 2 94 - 2 - HB VAL 6 - HB3 ASP 18 lone 2 71 - 2 - HB VAL 6 - HB2 ASP 18 lone 2 71 - 2 - HB2 LYS 31 - HB3 ASP 18 lone 2 94 - 2 - HB2 LYS 31 - HB2 ASP 18 lone 2 94 - 2 - HB ILE 90 - HB3 ASP 18 lone 1 84 - 2 - HB ILE 90 - HB2 ASP 18 lone 1 84 - 2 - HG3 PRO 43 - HB2 ASP 18 lone 1 67 - 1 - HG3 PRO 43 - HB3 ASP 18 lone 1 68 - 1 - Peak 8848 from cnoeabs.peaks (1.86, 2.74, 41.20 ppm; 4.38 A): 4 out of 26 assignments used, quality = 0.77: HB2 LEU 17 + HB3 ASP 18 OK 46 100 - 46 - 4.6/500=12, 3.0/8853=12...(10) HB2 LEU 17 + HB2 ASP 18 OK 46 100 - 46 - 4.6/500=12, 3.0/8853=12...(10) HB3 LEU 12 + HB3 ASP 18 OK 11 100 - 11 - ~8783=2, 457/3.9=2, 3.1/8849=1 HB3 LEU 12 + HB2 ASP 18 OK 11 100 - 11 - ~8783=2, 457/3.9=2, 3.1/8849=1 HB2 GLN 89 - HB3 ASP 18 lone 5 100 - 5 - HB2 GLN 89 - HB2 ASP 18 lone 5 100 - 5 - HB VAL 103 - HB3 ASP 18 lone 5 100 - 5 - 2900/3.9=2 HB VAL 103 - HB2 ASP 18 lone 5 99 - 5 - 2900/3.9=2 HB3 GLN 96 - HB3 ASP 18 lone 3 99 - 3 - HB3 GLN 96 - HB2 ASP 18 lone 3 99 - 3 - HB3 GLN 86 - HB3 ASP 18 lone 3 75 - 4 - HB3 GLN 86 - HB2 ASP 18 lone 3 75 - 4 - HB VAL 76 - HB3 ASP 18 lone 3 95 - 3 - HB VAL 76 - HB2 ASP 18 lone 3 95 - 3 - HB3 GLU 56 - HB3 ASP 18 lone 2 77 - 2 - HB3 GLU 56 - HB2 ASP 18 lone 2 77 - 2 - HG3 PRO 35 - HB3 ASP 18 lone 2 61 - 3 - 3.8/8853=1 HG3 PRO 35 - HB2 ASP 18 lone 2 61 - 3 - 3.8/8853=1 HG3 GLU 56 - HB3 ASP 18 lone 2 71 - 2 - HG3 GLU 56 - HB2 ASP 18 lone 2 71 - 2 - HB3 ARG 44 - HB3 ASP 18 lone 1 90 - 1 - HB3 ARG 44 - HB2 ASP 18 lone 1 89 - 1 - HB2 GLU 110 - HB3 ASP 18 lone 1 81 - 1 - HB2 GLU 110 - HB2 ASP 18 lone 1 80 - 1 - HB3 GLU 110 - HB3 ASP 18 lone 1 70 - 1 - HB3 GLU 110 - HB2 ASP 18 lone 1 69 - 1 - Peak 8849 from cnoeabs.peaks (0.83, 2.74, 41.20 ppm; 3.93 A): 6 out of 32 assignments used, quality = 0.82: QD1 LEU 17 + HB3 ASP 18 OK 30 100 - 30 - 4.9/500=9, 4.0/8853=8...(7) QD1 LEU 17 + HB2 ASP 18 OK 30 100 - 30 - 4.9/500=9, 4.0/8853=8...(7) QD2 LEU 17 + HB3 ASP 18 OK 30 99 - 30 - 4.9/500=9, 4.0/8853=8...(7) QD2 LEU 17 + HB2 ASP 18 OK 30 99 - 30 - 4.9/500=9, 4.0/8853=8...(7) QG2 ILE 11 + HB3 ASP 18 OK 14 95 - 15 - 8736/3.9=4, 162/3.0=3...(5) QG2 ILE 11 + HB2 ASP 18 OK 14 95 - 15 - 8736/3.9=4, 162/3.0=3...(5) QD1 LEU 12 - HB3 ASP 18 lone 9 98 - 9 - 8081/3.9=2, 3.1/8848=2...(5) QD1 LEU 12 - HB2 ASP 18 lone 9 98 - 9 - 8081/3.9=2, 3.1/8848=2...(5) QG2 VAL 102 - HB3 ASP 18 lone 4 100 - 4 - QG2 VAL 102 - HB2 ASP 18 lone 4 100 - 4 - HG LEU 15 - HB3 ASP 18 lone 3 100 - 3 - 481/3.9=1 HG LEU 15 - HB2 ASP 18 lone 3 99 - 3 - 481/3.9=1 QD1 LEU 51 - HB2 ASP 18 lone 2 88 - 3 - 8081/3.9=1 QD1 LEU 51 - HB3 ASP 18 lone 2 88 - 3 - 8081/3.9=1 QG1 VAL 103 - HB3 ASP 18 lone 2 63 - 4 - QG1 VAL 103 - HB2 ASP 18 lone 2 63 - 4 - QG2 VAL 25 - HB2 ASP 18 lone 2 97 - 2 - QG2 VAL 25 - HB3 ASP 18 lone 2 98 - 2 - HB2 LYS 84 - HB2 ASP 18 lone 2 100 - 2 - HB2 LYS 84 - HB3 ASP 18 lone 2 100 - 2 - HD2 LYS 98 - HB3 ASP 18 lone 2 71 - 2 - HD2 LYS 98 - HB2 ASP 18 lone 2 71 - 2 - QD1 LEU 109 - HB2 ASP 18 lone 2 99 - 2 - QD1 LEU 109 - HB3 ASP 18 lone 2 100 - 2 - QG2 VAL 6 - HB2 ASP 18 lone 1 100 - 1 - QG1 VAL 6 - HB2 ASP 18 lone 1 99 - 1 - QG2 VAL 6 - HB3 ASP 18 lone 1 100 - 1 - QG1 VAL 6 - HB3 ASP 18 lone 1 99 - 1 - QG2 ILE 23 - HB2 ASP 18 lone 1 75 - 2 - QG2 ILE 23 - HB3 ASP 18 lone 1 75 - 2 - QD1 ILE 67 - HB3 ASP 18 lone 1 71 - 1 - QD1 ILE 67 - HB2 ASP 18 lone 1 71 - 1 - Peak 8850 from cnoeabs.peaks (2.27, 2.74, 41.20 ppm; 4.55 A): 2 out of 32 assignments used, quality = 0.77: HB2 GLN 19 + HB3 ASP 18 OK 52 99 - 52 - 3.0/8544=11, 4.5/10304=9...(10) HB2 GLN 19 + HB2 ASP 18 OK 52 99 - 52 - 3.0/8544=11, 4.5/10304=9...(10) HB3 GLN 72 - HB2 ASP 18 lone 6 99 - 6 - 2302/3.9=1 HB3 GLN 72 - HB3 ASP 18 lone 6 99 - 6 - 2302/3.9=1 HG2 GLN 89 - HB3 ASP 18 lone 5 87 - 6 - ~10091=1, 3.0/8848=1 HG2 GLN 89 - HB2 ASP 18 lone 5 87 - 6 - ~10091=1, 3.0/8848=1 HG2 GLN 72 - HB2 ASP 18 lone 5 87 - 5 - 2311/3.9=2 HG2 GLN 72 - HB3 ASP 18 lone 5 87 - 5 - 2311/3.9=2 HG3 GLN 89 - HB3 ASP 18 lone 4 70 - 6 - ~10091=1, 3.0/8848=1 HG3 GLN 89 - HB2 ASP 18 lone 4 69 - 6 - ~10091=1, 3.0/8848=1 HG2 GLU 101 - HB3 ASP 18 lone 4 98 - 4 - HG2 GLU 101 - HB2 ASP 18 lone 4 98 - 4 - HG3 GLU 101 - HB3 ASP 18 lone 4 98 - 4 - HG3 GLU 101 - HB2 ASP 18 lone 4 97 - 4 - HB2 GLN 86 - HB2 ASP 18 lone 4 100 - 3 - HB2 GLN 86 - HB3 ASP 18 lone 4 100 - 3 - HG2 GLN 86 - HB2 ASP 18 lone 4 96 - 4 - HG2 GLN 96 - HB2 ASP 18 lone 3 100 - 3 - HG2 GLN 96 - HB3 ASP 18 lone 3 100 - 3 - HG2 GLN 86 - HB3 ASP 18 lone 3 96 - 4 - HG3 GLU 54 - HB2 ASP 18 lone 3 99 - 3 - HG3 GLU 54 - HB3 ASP 18 lone 3 99 - 3 - HB3 GLU 75 - HB2 ASP 18 lone 3 100 - 3 - HB2 GLU 75 - HB2 ASP 18 lone 3 100 - 3 - HB3 GLU 75 - HB3 ASP 18 lone 3 100 - 3 - HB2 GLU 75 - HB3 ASP 18 lone 3 100 - 3 - HG2 GLN 49 - HB3 ASP 18 lone 3 81 - 4 - HG2 GLN 49 - HB2 ASP 18 lone 3 80 - 4 - HB3 GLN 49 - HB2 ASP 18 lone 3 92 - 3 - HB3 GLN 49 - HB3 ASP 18 lone 3 92 - 3 - HG3 GLU 94 - HB2 ASP 18 lone 2 95 - 2 - HG3 GLU 94 - HB3 ASP 18 lone 2 95 - 2 - Peak 8851 from cnoeabs.peaks (1.38, 4.55, 57.10 ppm; 4.66 A): 1 out of 30 assignments used, quality = 1.00: QB ALA 64 + HA ASP 65 OK 100 100 - 100 - 4.6=100 HG LEU 17 - HA ASP 18 OK 40 95 - 42 - 4.3/8854=8, ~489=7...(11) HB3 LYS 52 - HA ASP 18 OK 24 88 - 28 - 1527/3.0=5, ~6662=3...(13) HD3 LYS 58 - HA ASP 65 OK 21 96 - 22 - 9725/3.6=5, 6844/3.0=4...(6) QB ALA 64 - HA ASN 68 OK 21 40 - 53 - 9695/3.0=17, ~6889=15...(9) HB3 LYS 52 - HA ASP 65 OK 17 94 - 18 - 9725/3.6=8, 4.7/490=2 HG LEU 17 - HA ASP 65 OK 15 100 - 15 - 4.3/8854=2, ~11147=2...(6) HD3 LYS 58 - HA ASN 68 poor 9 35 - 26 - 9760/3.0=3, 1824/3.0=3...(12) QB ALA 64 - HA ASP 18 lone 9 96 - 9 - 3.6/2003=2, 6195/3.0=1, 10465=1 HB2 LYS 88 - HA ASP 65 lone 8 97 - 9 - 9725/3.6=3, 6844/3.0=1 HG3 LYS 84 - HA ASP 65 lone 8 100 - 8 - 6844/3.0=1 HB3 LYS 52 - HA ASN 68 poor 8 34 - 22 - 9760/3.0=5, 9770/4.4=4...(8) HD3 LYS 84 - HA ASP 65 lone 7 100 - 7 - HG3 LYS 31 - HA ASN 68 poor 7 39 - 19 - 877/4.4=7, 9770/4.4=5 HG3 LYS 31 - HA ASP 65 lone 7 100 - 7 - 9725/3.6=1, 877/10463=1 HG3 LYS 84 - HA ASP 18 lone 7 96 - 7 - 6195/3.0=2 HG LEU 83 - HA ASP 65 lone 6 84 - 7 - 6844/3.0=1 HD3 LYS 84 - HA ASP 18 lone 5 95 - 6 - 6195/3.0=2 HB2 LYS 88 - HA ASP 18 lone 5 91 - 5 - 3403/4.7=2, 6195/3.0=1 HB2 LYS 88 - HA ASN 68 poor 4 36 - 12 - 9760/3.0=2, 9770/4.4=1 HD3 LYS 58 - HA ASP 18 lone 4 89 - 4 - HG3 LYS 84 - HA ASN 68 lone 3 40 - 9 - 9760/3.0=1, 9770/4.4=1...(4) HD3 LYS 84 - HA ASN 68 lone 3 39 - 7 - 9770/4.4=1, 9760/3.0=1 HG3 LYS 31 - HA ASP 18 lone 3 95 - 3 - HG LEU 17 - HA ASN 68 lone 3 39 - 7 - 9770/4.4=2, 9775/4.4=1 QB ALA 3 - HA ASP 65 lone 2 99 - 2 - HG LEU 83 - HA ASN 68 lone 2 29 - 6 - ~6897=1, 10592/3.6=1, 9760/3.0=1 HG LEU 83 - HA ASP 18 lone 1 77 - 2 - QB ALA 3 - HA ASP 18 lone 1 95 - 1 - QB ALA 3 - HA ASN 68 lone 1 39 - 2 - Peak 8852 from cnoeabs.peaks (0.86, 4.55, 57.10 ppm; 4.14 A): 13 out of 51 assignments used, quality = 0.95: QD2 LEU 17 + HA ASP 18 OK 34 88 - 39 - 489/3.0=8, 4.0/8854=6...(13) QD1 LEU 17 + HA ASP 18 OK 32 78 - 41 - 4.0/8854=6, ~489=5...(15) QG1 VAL 69 + HA ASP 65 OK 29 75 - 38 - 2.1/9800=10, 9801=9...(8) QG2 ILE 11 + HA ASP 18 OK 28 94 - 30 - 8736/3.0=5, 162=4...(12) HD2 LYS 98 + HA ASP 65 OK 24 100 - 24 - 3.0/2005=3, 3.0/2005=3...(9) QG2 ILE 67 + HA ASP 65 OK 17 59 - 29 - 4.3/2008=7, 4.0/6871=5...(6) QG2 ILE 11 + HA ASP 65 OK 16 99 - 16 - 162=2, 4.0/6087=2...(6) QD1 LEU 12 + HA ASP 18 OK 15 90 - 17 - 8081/3.0=2, 3.1/8783=2...(7) QG1 VAL 69 + HA ASN 68 OK 15 25 - 61 - 2188/3.6=13, 9801=12...(13) QD2 LEU 17 + HA ASP 65 OK 13 94 - 14 - 11147/3.0=2, 4.0/8854=2...(5) QG2 ILE 67 + HA ASN 68 OK 13 18 - 71 - ~6895=13, 2115/3.0=12...(21) QD1 LEU 17 + HA ASP 65 OK 11 85 - 13 - 4.0/8854=2, 4.9/490=2...(4) QG1 VAL 69 + HA ASP 18 OK 10 68 - 15 - 2.1/9800=4, 9801=3...(4) QD1 LEU 51 - HA ASP 65 lone 9 100 - 9 - 8969/3.6=3 QG2 VAL 25 - HA ASP 65 lone 9 97 - 9 - 8969/3.6=2, ~8950=1 QD1 LEU 51 - HA ASP 18 lone 8 96 - 9 - ~10421=2, 8081/3.0=2, ~6662=1 QD1 LEU 12 - HA ASP 65 lone 7 96 - 7 - 8969/3.6=1 QG1 VAL 103 - HA ASP 18 lone 6 94 - 7 - ~2900=1 QG2 VAL 102 - HA ASP 18 lone 5 83 - 6 - 489/3.0=1, ~2888=1 QG1 VAL 103 - HA ASP 65 lone 5 99 - 5 - HG LEU 15 - HA ASP 65 lone 5 92 - 5 - QG2 VAL 102 - HA ASP 65 lone 5 90 - 5 - HB2 LYS 84 - HA ASP 65 lone 5 88 - 5 - QG2 VAL 103 - HA ASP 18 lone 4 63 - 7 - ~2900=1 HG LEU 15 - HA ASP 18 lone 4 85 - 5 - 481/3.0=2 QG2 VAL 103 - HA ASP 65 lone 4 70 - 6 - 9704/3.6=1 HD2 LYS 98 - HA ASP 18 lone 4 95 - 4 - HB2 LYS 84 - HA ASP 18 lone 4 81 - 5 - QG2 VAL 25 - HA ASP 18 lone 3 91 - 4 - QD1 LEU 51 - HA ASN 68 lone 3 40 - 9 - 1482/3.6=4, 8447/4.4=2 QG2 ILE 67 - HA ASP 18 lone 3 53 - 6 - 4.3/2008=2 QG1 VAL 103 - HA ASN 68 lone 3 38 - 8 - ~6896=2, 6933/3.6=1, 6896/3.0=1 QG2 ILE 11 - HA ASN 68 lone 3 38 - 7 - HD2 LYS 98 - HA ASN 68 lone 2 39 - 5 - 6933/3.6=1, 8447/4.4=1 QG1 VAL 6 - HA ASP 18 lone 2 88 - 2 - QG2 VAL 103 - HA ASN 68 lone 2 22 - 9 - 6896/3.0=2, 6933/3.6=2 QD1 LEU 109 - HA ASP 65 lone 2 92 - 2 - QD1 LEU 109 - HA ASP 18 lone 2 85 - 2 - QG2 VAL 6 - HA ASP 18 lone 2 81 - 2 - QG1 VAL 6 - HA ASP 65 lone 2 94 - 2 - QG2 VAL 6 - HA ASP 65 lone 1 88 - 2 - QD2 LEU 17 - HA ASN 68 lone 1 34 - 4 - QD1 LEU 12 - HA ASN 68 lone 1 36 - 4 - 1482/3.6=1 HB2 LYS 84 - HA ASN 68 lone 1 31 - 4 - 3216/3.6=1 QG2 VAL 25 - HA ASN 68 lone 1 36 - 3 - QG2 VAL 102 - HA ASN 68 lone 1 31 - 3 - QD1 LEU 17 - HA ASN 68 lone 1 29 - 3 - HG LEU 15 - HA ASN 68 lone 1 33 - 2 - QG1 VAL 6 - HA ASN 68 lone 1 34 - 2 - QD1 LEU 109 - HA ASN 68 lone 0 33 - 1 - QG2 VAL 6 - HA ASN 68 lone 0 31 - 1 - Peak 8853 from cnoeabs.peaks (5.06, 2.74, 41.20 ppm; 3.87 A): 4 out of 8 assignments used, quality = 0.70: HA LEU 17 + HB3 ASP 18 OK 39 100 - 39 - 3.6/500=13, 8854/3.0=7...(8) HA LEU 17 + HB2 ASP 18 OK 39 100 - 39 - 3.6/500=13, 8854/3.0=7...(8) HA GLN 27 + HB3 ASP 18 OK 11 75 - 14 - 9001/1.8=3, 9001=3...(6) HA GLN 27 + HB2 ASP 18 OK 11 75 - 14 - 9001=3, 9001/1.8=3...(6) HA PRO 35 - HB3 ASP 18 lone 5 98 - 5 - 6192/3.9=2, 8854/3.0=2 HA PRO 35 - HB2 ASP 18 lone 5 98 - 5 - 6192/3.9=2, 8854/3.0=2 HA PHE 40 - HB3 ASP 18 lone 4 77 - 6 - 6192/3.9=2, 8854/3.0=2 HA PHE 40 - HB2 ASP 18 lone 4 77 - 6 - 6192/3.9=2, 8854/3.0=2 Peak 8854 from cnoeabs.peaks (5.05, 4.55, 56.94 ppm; 4.77 A): 4 out of 8 assignments used, quality = 0.65: HA LEU 17 + HA ASP 18 OK 38 100 - 38 - 8853/3.0=13, 8853/3.0=13...(7) HA PHE 40 + HA ASP 65 OK 27 77 - 35 - 3.0/2006=5, 1118/3.0=5...(12) HA GLN 27 + HA ASP 18 OK 13 82 - 15 - 6192/3.0=4, 9001/3.0=4 HA LEU 17 + HA ASP 65 OK 11 96 - 11 - 3.6/490=3, 446/4.6=1...(4) HA PHE 40 - HA ASP 18 poor 9 84 - 11 - 6192/3.0=3, 8853/3.0=1 HA PRO 35 - HA ASP 18 lone 9 99 - 9 - 6192/3.0=4, 8853/3.0=2 HA GLN 27 - HA ASP 65 lone 4 75 - 6 - HA PRO 35 - HA ASP 65 lone 3 95 - 4 - Peak 8855 from cnoeabs.peaks (8.66, 8.65, 52.28 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 8856 from cnoeabs.peaks (7.64, 4.50, 55.95 ppm; 3.71 A): 3 out of 8 assignments used, quality = 0.77: HE21 GLN 19 + HA GLN 19 OK 56 99 - 57 - 5.1=38, 3.5/510=12...(7) HD21 ASN 20 + HA GLN 19 OK 42 99 - 42 - ~8858=13, ~8857=11...(10) HE22 GLN 96 + HA GLN 19 OK 11 100 - 11 - 10958/3.6=3, 7227/3.0=1 H GLU 94 - HA GLN 19 lone 6 100 - 6 - H GLU 54 - HA GLN 19 lone 5 100 - 5 - H LYS 84 - HA GLN 19 lone 4 96 - 4 - HD21 ASN 108 - HA GLN 19 lone 3 100 - 3 - 7334/5.1=1 HE3 TRP 16 - HA GLN 19 lone 1 61 - 1 - Peak 8857 from cnoeabs.peaks (6.54, 2.26, 29.89 ppm; 5.11 A): 1 out of 4 assignments used, quality = 0.77: HD22 ASN 20 + HB2 GLN 19 OK 77 99 - 79 - 8858/1.8=40, 6251/4.5=12...(17) HD22 ASN 20 - HB2 GLU 75 lone 5 76 - 6 - HD22 ASN 20 - HB3 GLU 75 lone 5 75 - 6 - HD22 ASN 20 - HB2 GLN 86 lone 4 98 - 4 - Peak 8858 from cnoeabs.peaks (6.55, 1.98, 29.89 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.73: HD22 ASN 20 + HB3 GLN 19 OK 73 93 - 78 - 8857/1.8=33, 5.7/531=13...(18) Peak 8865 from cnoeabs.peaks (-0.34, 0.31, 20.01 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.77: QG2 ILE 77 + QG1 VAL 21 OK 77 97 - 79 - 3.2/8118=21, 9972=21...(14) Peak 8866 from cnoeabs.peaks (0.94, 0.31, 20.01 ppm; 4.24 A): 4 out of 7 assignments used, quality = 0.95: HG13 ILE 28 + QG1 VAL 21 OK 69 98 - 70 - 8121/2.1=14, 2.1/587=13...(20) QG1 VAL 76 + QG1 VAL 21 OK 66 100 - 66 - 8500/2.1=20, 2.1/2403=11...(17) QG1 VAL 14 + QG1 VAL 21 OK 35 100 - 35 - 2.1/10854=11, ~8120=8...(7) HG3 LYS 52 + QG1 VAL 21 OK 34 100 - 34 - 2.9/8119=6, 3.8/8117=5...(8) QG1 VAL 25 - QG1 VAL 21 OK 26 71 - 36 - 8947=6, 8121/2.1=6...(9) QG2 THR 74 - QG1 VAL 21 OK 24 92 - 26 - 8500/2.1=6, 9909/8865=4...(6) HB2 LEU 15 - QG1 VAL 21 OK 15 96 - 16 - 8121/2.1=3, 11195/4.3=2...(5) Peak 8867 from cnoeabs.peaks (1.45, 0.31, 20.01 ppm; 4.33 A): 6 out of 14 assignments used, quality = 0.94: HB ILE 77 + QG1 VAL 21 OK 79 98 - 81 - 2.1/8865=38, 3.0/8118=24...(10) QB ALA 47 + QG1 VAL 21 OK 35 91 - 38 - 9293=20, 8304/9976=3...(10) HB2 LEU 36 + QG1 VAL 21 OK 25 99 - 25 - 4.0/8880=5, 3.1/8248=3...(8) HG13 ILE 11 + QG1 VAL 21 OK 19 84 - 23 - 8764/2.1=4, ~8763=3...(8) HB3 LEU 51 + QG1 VAL 21 OK 12 65 - 19 - 3.1/8119=4, 3.0/11273=3...(6) QB ALA 57 + QG1 VAL 21 OK 12 100 - 12 - 9544=3, 9533/4.3=2, 2.9/9540=1 HB2 LEU 109 - QG1 VAL 21 lone 8 79 - 10 - 1.8/8868=2, 2440/8865=2 QB ALA 45 - QG1 VAL 21 lone 7 92 - 8 - 9261/9235=2, 8300/8117=1 HG2 PRO 43 - QG1 VAL 21 lone 7 73 - 9 - 3.8/11273=2, 2440/8865=2 HG3 LYS 58 - QG1 VAL 21 lone 7 94 - 7 - 3.0/8868=1 HG LEU 70 - QG1 VAL 21 lone 6 91 - 6 - HD2 LYS 13 - QG1 VAL 21 lone 3 77 - 4 - HD3 LYS 13 - QG1 VAL 21 lone 3 77 - 4 - HG2 LYS 31 - QG1 VAL 21 lone 2 85 - 2 - Peak 8868 from cnoeabs.peaks (1.58, 0.31, 20.01 ppm; 4.60 A): 5 out of 13 assignments used, quality = 0.93: HG13 ILE 77 + QG1 VAL 21 OK 79 100 - 79 - 3.1/8865=35, 4.1/8118=21...(8) HB2 ARG 66 + QG1 VAL 21 OK 28 99 - 28 - 3.0/11273=4, 1.8/9709=3...(10) HB2 LEU 55 + QG1 VAL 21 OK 26 84 - 31 - 1662/4.3=4, 1.8/1677=3...(12) HG LEU 36 + QG1 VAL 21 OK 24 98 - 25 - 5.2/8880=4, 2.1/8248=4...(6) HB3 LEU 83 + QG1 VAL 21 OK 11 91 - 13 - 4.2/8876=2, 9997/11103=2...(5) HB3 LEU 109 - QG1 VAL 21 poor 10 88 - 11 - 2443/8865=2, 2423/8118=1 QB ALA 62 - QG1 VAL 21 lone 8 100 - 8 - 8393=1 HB3 LYS 58 - QG1 VAL 21 lone 8 85 - 10 - 2457/8865=2, 3.0/8867=1 HG13 ILE 67 - QG1 VAL 21 lone 6 92 - 7 - HB2 LEU 70 - QG1 VAL 21 lone 6 81 - 7 - HB3 LYS 13 - QG1 VAL 21 lone 4 90 - 5 - HG2 ARG 44 - QG1 VAL 21 lone 3 100 - 3 - HG3 ARG 44 - QG1 VAL 21 lone 3 100 - 3 - Peak 8869 from cnoeabs.peaks (3.15, 0.70, 22.15 ppm; 5.03 A): 5 out of 9 assignments used, quality = 0.95: HB3 TRP 42 + QG2 VAL 21 OK 53 98 - 54 - 5.3/10861=24...(8) HB2 TRP 42 + QG2 VAL 21 OK 53 98 - 54 - 5.3/10861=24...(8) HB3 PHE 99 + QG2 VAL 21 OK 40 61 - 65 - ~10856=16, 3.0/8873=13...(11) HA LYS 52 + QG2 VAL 21 OK 38 100 - 38 - 8117/2.1=8, 3.0/8120=7...(7) HB2 TRP 16 + QG2 VAL 21 OK 38 91 - 42 - 3.0/10988=12, 1.8/8871=7...(9) HB3 ASP 46 - QG2 VAL 21 lone 8 99 - 8 - 11067/4.0=2, 8117/2.1=2, ~8872=1 HB2 HIS 59 - QG2 VAL 21 lone 5 88 - 5 - 8117/2.1=1 HB3 HIS 59 - QG2 VAL 21 lone 5 85 - 5 - 8117/2.1=1 HB3 ASN 85 - QG2 VAL 21 lone 3 77 - 4 - Peak 8870 from cnoeabs.peaks (3.40, 0.70, 22.15 ppm; 4.51 A): 3 out of 3 assignments used, quality = 0.81: HA ILE 77 + QG2 VAL 21 OK 73 100 - 74 - 8118/2.1=30, ~8865=21...(13) HB3 PHE 40 + QG2 VAL 21 OK 15 100 - 15 - 8118/2.1=8, ~8284=3, 2447/8120=1 HB3 TRP 48 + QG2 VAL 21 OK 15 99 - 15 - 8118/2.1=7, 2447/8120=2...(4) Peak 8871 from cnoeabs.peaks (3.79, 0.70, 22.15 ppm; 4.47 A): 4 out of 10 assignments used, quality = 0.89: HA TRP 80 + QG2 VAL 21 OK 66 88 - 74 - 3.0/11271=21, ~11272=16...(12) HB2 PHE 79 + QG2 VAL 21 OK 39 100 - 40 - 4.7/8881=11, 3.0/10988=8...(7) HB3 TRP 16 + QG2 VAL 21 OK 32 96 - 34 - 3.0/10988=10...(7) HA ALA 73 + QG2 VAL 21 OK 24 95 - 25 - 9903/2.1=7, ~9904=4...(7) HB2 SER 105 - QG2 VAL 21 lone 8 95 - 9 - 4.5/589=2, 3.9/8881=2 HB3 SER 105 - QG2 VAL 21 lone 8 94 - 9 - 4.5/589=2, 3.9/8881=2 HA LYS 84 - QG2 VAL 21 lone 8 99 - 8 - ~8876=2 HA LYS 98 - QG2 VAL 21 lone 6 95 - 6 - 3.7/8120=1 HA3 GLY 97 - QG2 VAL 21 lone 3 84 - 4 - 3.0/8884=2 HA ARG 44 - QG2 VAL 21 lone 1 85 - 2 - Peak 8872 from cnoeabs.peaks (5.10, 0.31, 20.01 ppm; 5.70 A): 3 out of 4 assignments used, quality = 0.95: HA PHE 99 + QG1 VAL 21 OK 77 99 - 77 - ~10856=19, 3.0/10168=19...(15) HA ASN 20 + QG1 VAL 21 OK 56 99 - 57 - 3.6/583=42, 8873/2.1=5...(9) HA VAL 25 + QG1 VAL 21 OK 51 99 - 51 - ~8884=13, 8873/2.1=12...(11) HA ASP 46 - QG1 VAL 21 OK 12 73 - 17 - 8312/9293=4, 556/4.0=3...(4) Peak 8873 from cnoeabs.peaks (5.08, 0.70, 22.15 ppm; 5.19 A): 4 out of 5 assignments used, quality = 0.85: HA PHE 99 + QG2 VAL 21 OK 58 88 - 65 - ~10856=16, 8872/2.1=12...(12) HA VAL 25 + QG2 VAL 21 OK 43 87 - 49 - 3.0/8884=16, 8872/2.1=8...(11) HA LEU 17 + QG2 VAL 21 OK 25 75 - 34 - ~8841=11, 3.0/10865=9...(8) HA ASN 20 + QG2 VAL 21 OK 17 87 - 20 - 8872/2.1=9, 3.0/8885=5, ~8875=3 HA PRO 35 - QG2 VAL 21 lone 2 61 - 3 - Peak 8875 from cnoeabs.peaks (7.29, 0.31, 20.01 ppm; 4.44 A): 4 out of 14 assignments used, quality = 0.95: QD PHE 99 + QG1 VAL 21 OK 70 98 - 71 - 10168=20, 10856/2.1=20...(14) HE3 TRP 80 + QG1 VAL 21 OK 58 98 - 59 - 4.2/11272=19...(10) HH2 TRP 42 + QG1 VAL 21 OK 38 98 - 39 - 5.0/10860=21...(7) H ASN 20 + QG1 VAL 21 OK 37 90 - 41 - 4.6/583=23, 3.0/8872=6...(6) QE PHE 104 - QG1 VAL 21 OK 33 90 - 36 - 2.2/10863=10, ~11120=7...(7) QE PHE 79 - QG1 VAL 21 OK 30 95 - 32 - 2.2/10837=7, ~10838=7...(4) H PHE 99 - QG1 VAL 21 OK 30 73 - 40 - 4.5/10168=10, 3.0/8872=8...(9) HE3 TRP 48 - QG1 VAL 21 OK 16 95 - 17 - 4.2/8118=4, 2.5/10862=2...(5) HE3 TRP 60 - QG1 VAL 21 lone 9 99 - 9 - HZ2 TRP 48 - QG1 VAL 21 poor 8 75 - 11 - 6.5/8118=2, 4.3/10862=1 HZ PHE 10 - QG1 VAL 21 poor 8 75 - 10 - 2.2/10793=2, 3.8/10792=2 QE PHE 10 - QG1 VAL 21 poor 7 59 - 12 - 2.2/10792=2, 10793=1...(4) HH2 TRP 60 - QG1 VAL 21 lone 5 75 - 6 - ~8884=2 HE22 GLN 86 - QG1 VAL 21 lone 4 95 - 5 - Peak 8876 from cnoeabs.peaks (7.65, 0.31, 20.01 ppm; 5.49 A): 6 out of 10 assignments used, quality = 0.78: QD PHE 79 + QG1 VAL 21 OK 36 68 - 54 - 4.5/10003=15...(10) H GLU 94 + QG1 VAL 21 OK 34 100 - 34 - 10109/2.1=17...(4) HE3 TRP 16 + QG1 VAL 21 OK 18 79 - 23 - ~8884=10, 4.2/8117=4...(4) H LYS 84 + QG1 VAL 21 OK 15 100 - 15 - 4.2/8868=2...(4) H GLU 54 + QG1 VAL 21 OK 14 97 - 15 - 4.6/588=4, 6689/4.3=2 HD21 ASN 20 + QG1 VAL 21 OK 14 95 - 14 - 4.4/8872=8, 5.7/8875=3 HE22 GLN 96 - QG1 VAL 21 lone 7 99 - 7 - H VAL 69 - QG1 VAL 21 lone 6 73 - 9 - HE21 GLN 19 - QG1 VAL 21 lone 6 92 - 6 - HD21 ASN 108 - QG1 VAL 21 lone 3 99 - 3 - Peak 8879 from cnoeabs.peaks (9.21, -0.02, 33.22 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.74: HE1 TRP 80 + HB VAL 21 OK 74 99 - 76 - 10519=36, 8882/2.1=34...(4) H TRP 16 - HB VAL 21 poor 8 59 - 13 - ~10988=9, 5.4/10927=2 H GLN 27 - HB VAL 21 lone 1 65 - 2 - Peak 8880 from cnoeabs.peaks (9.29, 0.31, 20.01 ppm; 4.96 A): 3 out of 3 assignments used, quality = 0.80: H TRP 42 + QG1 VAL 21 OK 61 97 - 63 - 9235=17, 8877/4.0=14...(9) H PHE 41 + QG1 VAL 21 OK 29 91 - 32 - 4.6/9235=9, 8877/4.0=6...(7) H LEU 36 + QG1 VAL 21 OK 27 99 - 27 - 9235=6, 8877/4.0=6...(7) Peak 8881 from cnoeabs.peaks (8.88, 0.70, 22.15 ppm; 4.45 A): 5 out of 6 assignments used, quality = 0.86: H TRP 80 + QG2 VAL 21 OK 69 100 - 70 - 3.6/11271=19...(13) H LEU 15 + QG2 VAL 21 OK 31 97 - 32 - 8820/4.3=9, 4.2/8120=8...(6) H GLU 101 + QG2 VAL 21 OK 17 85 - 20 - 3.0/590=2, 10188/8873=2...(8) H SER 105 + QG2 VAL 21 OK 12 96 - 12 - 4.6/589=2, 11193/4.3=1...(4) H LYS 13 + QG2 VAL 21 OK 12 84 - 14 - 3.6/10988=2, 8792/8120=1 H ALA 64 - QG2 VAL 21 lone 4 75 - 5 - Peak 8882 from cnoeabs.peaks (9.23, 0.70, 22.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.69: HE1 TRP 80 + QG2 VAL 21 OK 69 82 - 84 - 8879/2.1=32, 10520=31...(11) Peak 8884 from cnoeabs.peaks (7.44, 0.70, 22.15 ppm; 4.35 A): 0 out of 6 assignments used, low quality = 0.41: H VAL 25 - QG2 VAL 21 OK 22 100 - 22 - 3.0/8873=7, 4.0/8121=4...(4) HZ3 TRP 16 - QG2 VAL 21 OK 16 100 - 17 - 6.9/10988=4, 9915/8500=2...(7) HZ2 TRP 16 - QG2 VAL 21 OK 11 81 - 13 - 7.6/10988=3, 6.5/8871=2...(7) HZ2 TRP 60 - QG2 VAL 21 lone 4 93 - 4 - H GLY 97 - QG2 VAL 21 lone 3 95 - 3 - HE22 GLN 89 - QG2 VAL 21 lone 2 99 - 2 - Peak 8885 from cnoeabs.peaks (7.31, 0.70, 22.15 ppm; 4.67 A): 4 out of 13 assignments used, quality = 0.96: QD PHE 99 + QG2 VAL 21 OK 74 100 - 74 - 10856/2.1=22...(17) HE3 TRP 80 + QG2 VAL 21 OK 60 100 - 60 - 4.2/11271=18...(9) H ASN 20 + QG2 VAL 21 OK 42 100 - 42 - 6245/4.0=25, 8861/8882=6...(6) QE PHE 79 + QG2 VAL 21 OK 41 100 - 41 - ~10838=8, ~10837=7...(10) QE PHE 104 - QG2 VAL 21 OK 40 100 - 40 - ~10863=8, ~11120=8...(9) HH2 TRP 42 - QG2 VAL 21 OK 24 77 - 32 - 5.0/10861=22, 8875/2.1=4...(4) HZ3 TRP 42 - QG2 VAL 21 OK 21 77 - 28 - 5.9/10861=17, 6.4/8869=3...(4) HZ PHE 10 - QG2 VAL 21 OK 12 97 - 12 - 7.2/8717=2, ~10793=2...(5) HE3 TRP 48 - QG2 VAL 21 OK 10 70 - 15 - 4.2/8870=4, 2.5/10865=2...(5) HZ2 TRP 48 - QG2 VAL 21 lone 9 97 - 10 - 6.5/8870=2, 4.3/10865=1 HE3 TRP 60 - QG2 VAL 21 lone 8 100 - 8 - 5.0/8884=2 HE22 GLN 81 - QG2 VAL 21 lone 3 82 - 4 - HE22 GLN 86 - QG2 VAL 21 lone 2 70 - 3 - Peak 8886 from cnoeabs.peaks (9.31, 5.61, 47.96 ppm; 4.54 A): 3 out of 4 assignments used, quality = 0.92: H PHE 41 + HA ALA 22 OK 74 100 - 75 - 3.0/8133=27, 8888/2.1=20...(9) H TRP 42 + HA ALA 22 OK 65 98 - 66 - 3.6/8133=24, 8888/2.1=16...(12) H ALA 62 + HA ALA 22 OK 14 84 - 17 - 8888/2.1=6, 6816/3.6=3...(4) H LEU 36 - HA ALA 22 lone 6 63 - 10 - 9236/2.1=2, 6515=2...(5) Peak 8887 from cnoeabs.peaks (8.90, 0.13, 21.17 ppm; 3.75 A): 2 out of 5 assignments used, quality = 0.75: H LEU 15 + QB ALA 22 OK 60 100 - 60 - 8829/4.9=13, 4.0/8127=12...(11) H ALA 24 + QB ALA 22 OK 36 90 - 40 - 6292/4.9=17, 4.7/602=16...(6) H TRP 80 - QB ALA 22 poor 10 96 - 10 - 11193/2.9=5, 4.5/8889=1 H SER 105 - QB ALA 22 lone 6 70 - 9 - 3.9/8535=1, 3.9/8535=1...(5) H GLY 30 - QB ALA 22 lone 2 59 - 3 - 610/4.9=1 Peak 8888 from cnoeabs.peaks (9.32, 0.13, 21.17 ppm; 3.98 A): 3 out of 3 assignments used, quality = 0.93: H PHE 41 + QB ALA 22 OK 75 99 - 76 - 3.0/8132=24, 4.7/8137=20...(11) H TRP 42 + QB ALA 22 OK 62 95 - 66 - 3.6/8132=21, 9236=13...(13) H ALA 62 + QB ALA 22 OK 24 90 - 26 - 6813=6, 4.6/11151=4...(9) Peak 8889 from cnoeabs.peaks (7.71, 0.13, 21.17 ppm; 4.84 A): 2 out of 5 assignments used, quality = 0.87: H TYR 39 + QB ALA 22 OK 84 100 - 84 - 4.5/8134=33, 4.6/8137=29...(6) H LEU 51 + QB ALA 22 OK 15 96 - 16 - 6479/8137=2, 1102/8129=2...(7) QD PHE 79 - QB ALA 22 poor 9 87 - 11 - 4.5/8887=3 H VAL 69 - QB ALA 22 lone 7 82 - 9 - 6479/8137=1, 10742/8134=1 HE3 TRP 16 - QB ALA 22 lone 4 77 - 5 - Peak 8890 from cnoeabs.peaks (6.36, 0.13, 21.17 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.84: QE TYR 39 + QB ALA 22 OK 81 99 - 82 - 2.2/8134=46, 4.4/8130=22...(11) HE21 GLN 50 + QB ALA 22 OK 16 98 - 17 - 3.5/8129=5, 3.5/11150=4...(5) Peak 8891 from cnoeabs.peaks (6.89, 5.61, 47.96 ppm; 5.06 A): 3 out of 6 assignments used, quality = 0.84: QD PHE 41 + HA ALA 22 OK 79 99 - 80 - 3.7/8133=27, 8135/2.1=23...(10) H LEU 17 + HA ALA 22 OK 11 77 - 14 - 8135/2.1=7, 1146/8133=2...(5) H ASP 65 + HA ALA 22 OK 10 99 - 10 - 6840/3.6=4, 8135/2.1=2 H TRP 60 - HA ALA 22 lone 9 98 - 9 - 10455/2.1=4, 6840/3.6=2 HH2 TRP 80 - HA ALA 22 lone 6 96 - 7 - ~11152=2, 8135/2.1=1 HZ PHE 104 - HA ALA 22 lone 1 70 - 2 - Peak 8896 from cnoeabs.peaks (9.05, 5.50, 58.37 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.74: H PHE 40 + HA ILE 23 OK 74 89 - 83 - 8895/3.0=31, 8137/4.9=24...(11) H SER 34 - HA ILE 23 lone 3 65 - 4 - 8215/4.2=1 Peak 8898 from cnoeabs.peaks (7.29, 0.80, 17.01 ppm; 5.73 A): 16 out of 45 assignments used, quality = 0.92: QD PHE 99 + QG2 ILE 28 OK 22 84 - 26 - 10914/3.2=5...(5) QE PHE 10 + QG2 ILE 28 OK 20 54 - 38 - ~8722=6, 2.2/8724=5...(10) QE PHE 79 + QG2 ILE 90 OK 19 76 - 26 - 10509/3.2=11, ~10835=4...(6) QD PHE 99 + QG2 ILE 90 OK 19 81 - 23 - 10914/3.2=8, 9484/3.2=2...(5) HE3 TRP 48 + QG2 ILE 23 OK 16 97 - 16 - 4.2/8913=5, 6.0/11154=3 HZ PHE 10 + QG2 ILE 28 OK 15 57 - 27 - 3.8/8724=4, 2.2/8733=4...(8) HZ PHE 79 + QG2 ILE 90 OK 15 50 - 30 - ~10509=8, ~10509=8...(8) HZ2 TRP 48 + QG2 ILE 28 OK 14 57 - 24 - ~9340=4, ~9344=3...(6) QE PHE 79 + QG2 ILE 28 OK 14 79 - 17 - 10509/3.2=4, ~10836=2...(5) HH2 TRP 60 + QG2 ILE 28 OK 14 67 - 20 - 2.5/9607=4, ~10686=3...(6) QE PHE 104 + QG2 ILE 28 OK 13 72 - 17 - 5.6/8179=6, 10509/3.2=3...(4) QD PHE 99 + QG2 ILE 23 OK 12 96 - 13 - 10168/8141=1 HZ2 TRP 48 + QG2 ILE 23 OK 11 70 - 16 - 6.5/8913=3, 2.8/9348=2...(5) HE3 TRP 48 + QG2 ILE 28 OK 11 85 - 13 - 5.3/9348=2, 6.0/11154=1 HZ2 TRP 48 + QG2 ILE 90 OK 10 55 - 19 - 10685/3.2=3, ~9836=3...(6) HE3 TRP 60 + QG2 ILE 28 OK 10 85 - 12 - 5.0/9607=2, 4.3/9609=2 QE PHE 79 - QG2 ILE 23 poor 10 92 - 11 - ~8907=2, 10510/10570=1 QE PHE 10 - QG2 ILE 90 poor 10 51 - 19 - ~10685=2, 5.6/8716=2...(8) HH2 TRP 60 - QG2 ILE 23 poor 10 81 - 12 - 2.5/9607=2, 9609=1, 5.0/9599=1 H PHE 99 - QG2 ILE 23 poor 9 79 - 12 - 3.6/8912=3, 4.8/8141=2 HE3 TRP 60 - QG2 ILE 23 lone 9 97 - 9 - 5.0/9607=1, 4.3/9609=1 HE22 GLN 86 - QG2 ILE 23 lone 9 97 - 9 - 10049/10570=3 QE PHE 10 - QG2 ILE 23 poor 8 65 - 13 - 2.2/8724=2, 5.6/8716=1...(5) HH2 TRP 42 - QG2 ILE 90 lone 8 85 - 10 - ~10686=2, 10685/3.2=2 HH2 TRP 60 - QG2 ILE 90 poor 8 65 - 12 - ~10686=3, 2.5/9607=2...(5) HZ PHE 10 - QG2 ILE 90 poor 8 55 - 14 - 10685/3.2=2, 2.2/8733=2...(5) HZ PHE 79 - QG2 ILE 28 poor 8 52 - 14 - ~10509=3, ~10509=3...(6) HE3 TRP 60 - QG2 ILE 90 lone 7 82 - 9 - 5.0/9607=1, 4.3/9609=1...(4) QE PHE 104 - QG2 ILE 90 poor 7 69 - 11 - 10509/3.2=5, 9484/3.2=1 HE3 TRP 48 - QG2 ILE 90 lone 7 82 - 9 - 5.3/9348=1 HZ PHE 10 - QG2 ILE 23 lone 7 70 - 10 - 3.8/8724=2, 2.2/8733=2 HH2 TRP 42 - QG2 ILE 23 lone 6 99 - 6 - 8.2/8911=2 HE3 TRP 80 - QG2 ILE 28 lone 6 84 - 8 - 10685/3.2=1, 8875/8141=1 HH2 TRP 42 - QG2 ILE 28 lone 6 88 - 7 - QE PHE 104 - QG2 ILE 23 lone 6 85 - 7 - HE3 TRP 80 - QG2 ILE 23 lone 6 96 - 6 - 4.7/8912=1 HE3 TRP 80 - QG2 ILE 90 lone 6 81 - 7 - 10685/3.2=2 H PHE 99 - QG2 ILE 28 lone 6 66 - 8 - H ASN 20 - QG2 ILE 90 lone 5 69 - 7 - 10685/3.2=2 H ASN 20 - QG2 ILE 28 lone 5 72 - 6 - 10685/3.2=1 HE22 GLN 86 - QG2 ILE 28 lone 4 85 - 5 - HE22 GLN 86 - QG2 ILE 90 lone 4 82 - 5 - H ASN 20 - QG2 ILE 23 lone 4 85 - 5 - H PHE 99 - QG2 ILE 90 lone 4 63 - 6 - HZ PHE 79 - QG2 ILE 23 lone 3 63 - 4 - 5.8/8912=1 Peak 8902 from cnoeabs.peaks (7.12, 1.72, 25.35 ppm; 4.44 A): 4 out of 10 assignments used, quality = 0.89: QD PHE 40 + HG12 ILE 23 OK 75 100 - 75 - 8903/1.8=22, 4.5/8906=16...(14) QD PHE 40 + HG LEU 55 OK 29 80 - 36 - 9218=5, 4.5/8906=5...(11) HZ PHE 40 + HG12 ILE 23 OK 25 71 - 36 - 3.8/9218=7, 8.2/8906=6...(8) H LYS 98 + HG12 ILE 23 OK 15 96 - 16 - 8903/1.8=4, 8904/2.1=3...(4) HZ PHE 40 - HG LEU 55 poor 9 50 - 18 - 3.8/9218=3, 5.8/8915=2...(7) H LYS 98 - HG LEU 55 lone 6 73 - 8 - 4.5/7233=1 HD2 HIS 59 - HG12 ILE 23 lone 4 100 - 4 - 8903/1.8=1 HD1 TRP 16 - HG12 ILE 23 lone 2 73 - 3 - HD2 HIS 59 - HG LEU 55 lone 1 80 - 1 - HD1 TRP 16 - HG LEU 55 lone 1 51 - 2 - Peak 8903 from cnoeabs.peaks (7.13, 1.23, 25.35 ppm; 4.63 A): 3 out of 10 assignments used, quality = 0.80: QD PHE 40 + HG13 ILE 23 OK 73 100 - 73 - 4.5/8905=21, 8902/1.8=18...(13) HZ PHE 40 + HG13 ILE 23 OK 16 57 - 29 - 8.2/8905=8, 5.8/8916=6...(6) H LYS 98 + HG13 ILE 23 OK 13 90 - 14 - 8902/1.8=4, 8904/2.1=3...(5) QD PHE 40 - HG2 LYS 88 poor 6 45 - 13 - 10771/3.9=2, 9218/3.0=2...(4) HD2 HIS 59 - HG13 ILE 23 lone 4 100 - 4 - 8902/1.8=1 HD1 TRP 16 - HG13 ILE 23 lone 3 85 - 4 - 10709/3.2=1 H LYS 98 - HG2 LYS 88 lone 2 36 - 7 - 7248/1.8=2, ~2689=2 HZ PHE 40 - HG2 LYS 88 lone 1 20 - 3 - HD2 HIS 59 - HG2 LYS 88 lone 1 44 - 1 - HD1 TRP 16 - HG2 LYS 88 lone 0 33 - 1 - Peak 8904 from cnoeabs.peaks (7.11, 0.75, 13.70 ppm; 4.12 A): 5 out of 10 assignments used, quality = 0.91: QD PHE 40 + QD1 ILE 23 OK 65 99 - 66 - 8903/2.1=17, 8902/2.1=14...(15) QD PHE 40 + QD1 ILE 11 OK 51 92 - 56 - 10754/2.1=10...(18) HZ PHE 40 + QD1 ILE 23 OK 22 85 - 26 - 8902/2.1=5, 5.8/8918=4...(7) HZ PHE 40 + QD1 ILE 11 OK 18 77 - 23 - 3.8/10755=4, 5.8/8918=3...(9) H LYS 98 + QD1 ILE 23 OK 15 100 - 14 - 8903/2.1=3, 8902/2.1=3...(4) HH2 TRP 48 - QD1 ILE 23 poor 9 61 - 14 - 6.6/8746=4, 7.3/11079=2...(5) HH2 TRP 48 - QD1 ILE 11 poor 8 55 - 15 - 6.6/8746=4, 10828/8935=2...(6) H LYS 98 - QD1 ILE 11 lone 6 94 - 7 - 2.9/8919=1 HD2 HIS 59 - QD1 ILE 23 lone 3 99 - 3 - HD2 HIS 59 - QD1 ILE 11 lone 2 93 - 2 - Peak 8905 from cnoeabs.peaks (9.07, 1.23, 25.35 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.82: H PHE 40 + HG13 ILE 23 OK 82 100 - 82 - 8906/1.8=29, 8895/4.9=27...(12) H PHE 40 - HG2 LYS 88 poor 6 45 - 13 - 9212/3.0=2, 9211/3.0=2...(6) Peak 8906 from cnoeabs.peaks (9.08, 1.72, 25.35 ppm; 4.99 A): 2 out of 2 assignments used, quality = 0.87: H PHE 40 + HG12 ILE 23 OK 83 98 - 85 - 8905/1.8=37, 8895/4.9=28...(14) H PHE 40 + HG LEU 55 OK 24 75 - 32 - 9212=7, 4.5/8902=5...(10) Peak 8907 from cnoeabs.peaks (7.69, 0.75, 13.70 ppm; 4.74 A): 8 out of 12 assignments used, quality = 0.91: H LEU 51 + QD1 ILE 11 OK 41 95 - 43 - 6620/2.1=7, 9397=4...(16) H LYS 84 + QD1 ILE 23 OK 37 71 - 51 - 4.0/11180=9, 2.9/8919=7...(19) H LEU 51 + QD1 ILE 23 OK 35 100 - 35 - 4.6/8144=6, 4.0/9399=5...(10) H VAL 69 + QD1 ILE 11 OK 34 94 - 36 - 6935/4.9=6, 6920/4.2=5...(10) H VAL 69 + QD1 ILE 23 OK 20 99 - 20 - 4.7/8908=2, 9839/8935=2...(5) QD PHE 79 + QD1 ILE 23 OK 14 100 - 14 - 10835/10569=2...(3) H LYS 84 + QD1 ILE 11 OK 14 64 - 22 - 4.0/11180=3, 2.9/8919=3...(5) QD PHE 79 + QD1 ILE 11 OK 11 95 - 11 - 9839/8935=1 H TYR 39 - QD1 ILE 23 lone 9 92 - 9 - 4.6/9209=5 HE3 TRP 16 - QD1 ILE 11 lone 7 92 - 7 - 6.0/192=2 H TYR 39 - QD1 ILE 11 lone 6 84 - 7 - 4.6/9209=3 HE3 TRP 16 - QD1 ILE 23 lone 6 99 - 6 - Peak 8908 from cnoeabs.peaks (8.20, 0.77, 13.56 ppm; 4.48 A): 3 out of 10 assignments used, quality = 0.96: H PHE 10 + QD1 ILE 11 OK 69 87 - 79 - 3.0/8063=11, 8042/2.1=11...(25) H VAL 29 + QD1 ILE 11 OK 68 100 - 69 - 9060/2.1=13, 8737/2.9=9...(24) H LEU 70 + QD1 ILE 11 OK 55 87 - 64 - 4.4/8935=13, 3.0/10837=9...(21) H LEU 70 - QD1 ILE 23 OK 28 79 - 35 - 4.4/8935=10, 3.0/10837=5...(9) H VAL 29 - QD1 ILE 23 OK 26 95 - 27 - 4.6/650=3, 8181/11213=2...(10) H PHE 10 - QD1 ILE 23 OK 17 79 - 21 - 3.0/8063=4, 4.7/185=2...(5) H PHE 79 - QD1 ILE 11 lone 6 61 - 10 - 8737/2.9=1, 6080/4.9=1 HE3 TRP 42 - QD1 ILE 11 lone 5 70 - 7 - H PHE 79 - QD1 ILE 23 lone 5 55 - 9 - 4.6/6704=2, 4.6/8907=1 HE3 TRP 42 - QD1 ILE 23 lone 3 62 - 4 - Peak 8909 from cnoeabs.peaks (5.61, 1.72, 25.35 ppm; 5.37 A): 4 out of 4 assignments used, quality = 0.91: HA ALA 22 + HG12 ILE 23 OK 77 100 - 77 - 6281/4.9=30, 8910/1.8=30...(10) HA ALA 22 + HG LEU 55 OK 40 79 - 51 - 5.0/628=9, ~8125=8...(15) HA TRP 42 + HG12 ILE 23 OK 27 100 - 27 - 8910/1.8=10, 8911/3.2=6...(6) HA TRP 42 + HG LEU 55 OK 12 78 - 15 - ~9235=2, ~9239=2...(5) Peak 8910 from cnoeabs.peaks (5.61, 1.23, 25.35 ppm; 5.15 A): 2 out of 4 assignments used, quality = 0.84: HA ALA 22 + HG13 ILE 23 OK 78 100 - 78 - 6281/4.9=28, 8911/3.2=24...(12) HA TRP 42 + HG13 ILE 23 OK 26 99 - 27 - 8909/1.8=7, 8911/3.2=6...(6) HA ALA 22 - HG2 LYS 88 poor 6 45 - 13 - 5.0/636=3, 3.6/6287=2...(4) HA TRP 42 - HG2 LYS 88 lone 1 43 - 3 - Peak 8911 from cnoeabs.peaks (5.61, 0.80, 17.01 ppm; 4.17 A): 4 out of 6 assignments used, quality = 0.77: HA ALA 22 + QG2 ILE 23 OK 64 100 - 65 - 6281/4.0=24, 5.0/620=18...(11) HA TRP 42 + QG2 ILE 23 OK 15 99 - 15 - 8910/3.2=5, 6281/4.0=4 HA ALA 22 + QG2 ILE 28 OK 13 90 - 15 - ~6275=4, 5.0/620=3...(6) HA ALA 22 + QG2 ILE 90 OK 12 88 - 13 - 5.0/620=3, 598/4.0=3...(5) HA TRP 42 - QG2 ILE 28 lone 3 88 - 3 - HA TRP 42 - QG2 ILE 90 lone 2 85 - 2 - Peak 8912 from cnoeabs.peaks (3.81, 0.80, 17.01 ppm; 3.70 A): 5 out of 33 assignments used, quality = 0.66: HA LYS 84 + QG2 ILE 23 OK 33 100 - 33 - 8919/3.3=5, 3.0/8931=3...(11) HA ALA 73 + QG2 ILE 23 OK 27 100 - 28 - 3.0/11154=5, 8919/3.3=4...(8) HA ALA 73 + QG2 ILE 28 OK 12 90 - 14 - 3.0/11154=2, 2.1/8931=2...(6) HA3 GLY 32 + QG2 ILE 28 OK 11 66 - 17 - 9068/4.1=4, 3.0/10336=4...(7) HA LYS 98 + QG2 ILE 23 OK 11 100 - 11 - 8919/3.3=2, 3.7/8141=1...(4) HA ALA 73 - QG2 ILE 90 poor 9 87 - 10 - 3.0/11154=2, 2.1/8931=1, ~7028=1 HB2 PHE 79 - QG2 ILE 28 lone 8 83 - 10 - ~8171=1 HB2 PHE 79 - QG2 ILE 23 lone 6 96 - 7 - HA LYS 84 - QG2 ILE 90 lone 6 88 - 6 - 3215/4.0=1 HA TRP 80 - QG2 ILE 23 lone 5 70 - 7 - HB2 PHE 79 - QG2 ILE 90 lone 5 80 - 6 - ~10835=2 HB3 TRP 16 - QG2 ILE 28 lone 4 69 - 6 - 8834/3.2=1 HA LYS 84 - QG2 ILE 28 lone 4 91 - 4 - HA TRP 80 - QG2 ILE 28 lone 4 57 - 7 - 11103/8141=1 HA3 GLY 32 - QG2 ILE 23 lone 4 79 - 4 - 3.0/10336=1 HA LYS 98 - QG2 ILE 28 lone 3 90 - 4 - HB2 SER 105 - QG2 ILE 28 lone 3 90 - 4 - HB3 SER 105 - QG2 ILE 28 lone 3 89 - 4 - HB2 SER 105 - QG2 ILE 23 lone 3 100 - 3 - HB3 SER 105 - QG2 ILE 23 lone 3 100 - 3 - HB3 TRP 16 - QG2 ILE 23 lone 3 82 - 4 - HA3 GLY 32 - QG2 ILE 90 lone 2 63 - 4 - 3.0/10336=1 HB2 SER 105 - QG2 ILE 90 lone 2 87 - 3 - HB3 SER 105 - QG2 ILE 90 lone 2 86 - 3 - HA TRP 80 - QG2 ILE 90 lone 2 55 - 4 - HA LYS 98 - QG2 ILE 90 lone 2 87 - 2 - HB3 TRP 16 - QG2 ILE 90 lone 2 66 - 3 - HA ARG 44 - QG2 ILE 28 lone 1 54 - 2 - HA3 GLY 97 - QG2 ILE 23 lone 1 63 - 2 - HA3 GLY 97 - QG2 ILE 28 lone 1 52 - 2 - HA ARG 44 - QG2 ILE 23 lone 1 65 - 1 - HA ARG 44 - QG2 ILE 90 lone 0 51 - 1 - HA3 GLY 97 - QG2 ILE 90 lone 0 50 - 1 - Peak 8913 from cnoeabs.peaks (3.42, 0.80, 17.01 ppm; 4.62 A): 5 out of 12 assignments used, quality = 0.88: HB3 PHE 40 + QG2 ILE 23 OK 61 90 - 68 - ~8903=11, 8914/3.2=10...(17) HA ILE 77 + QG2 ILE 23 OK 39 91 - 43 - ~8936=11, 8918/3.3=7...(9) HB3 TRP 48 + QG2 ILE 23 OK 25 85 - 29 - ~11079=5, 8918/3.3=5...(7) HB3 PHE 40 + QG2 ILE 28 OK 22 76 - 29 - ~9032=6, ~9043=4...(11) HA ILE 77 + QG2 ILE 28 OK 13 78 - 17 - 8118/8141=3...(3) HB3 TRP 48 - QG2 ILE 28 lone 7 72 - 9 - 4.0/11154=1, 5.3/9348=1 HA ILE 77 - QG2 ILE 90 lone 6 75 - 8 - 8118/8141=1 HB3 TRP 48 - QG2 ILE 90 lone 4 69 - 6 - HB3 PHE 40 - QG2 ILE 90 lone 4 73 - 5 - HA GLN 49 - QG2 ILE 23 lone 3 59 - 5 - HA GLN 49 - QG2 ILE 90 lone 3 46 - 6 - HA GLN 49 - QG2 ILE 28 lone 3 48 - 6 - 3.6/10336=2 Peak 8914 from cnoeabs.peaks (3.41, 1.72, 25.35 ppm; 4.85 A): 4 out of 6 assignments used, quality = 0.95: HB3 PHE 40 + HG12 ILE 23 OK 79 97 - 81 - 4.1/8906=21, 2.5/8902=18...(15) HA ILE 77 + HG12 ILE 23 OK 52 98 - 54 - ~8936=17, 8918/2.1=9...(14) HB3 TRP 48 + HG12 ILE 23 OK 31 95 - 33 - ~11079=6, 8918/2.1=6...(8) HA ILE 77 + HG LEU 55 OK 30 75 - 40 - 8511/2.1=7, 3.9/8513=6...(15) HB3 PHE 40 - HG LEU 55 OK 24 74 - 33 - 2.5/8902=7, 4.1/8906=6...(10) HB3 TRP 48 - HG LEU 55 OK 12 71 - 17 - ~11079=2, ~9318=2...(8) Peak 8915 from cnoeabs.peaks (2.67, 1.72, 25.35 ppm; 4.62 A): 7 out of 12 assignments used, quality = 0.94: HB2 PHE 40 + HG12 ILE 23 OK 76 99 - 77 - 4.1/8906=19, 2.5/8902=17...(15) HB2 PHE 40 + HG LEU 55 OK 26 76 - 34 - 2.5/8902=6, 4.1/8906=5...(11) HE2 LYS 84 + HG12 ILE 23 OK 25 90 - 29 - 8916/1.8=5, 11182/2.1=4...(9) HB3 PHE 10 + HG LEU 55 OK 23 74 - 31 - ~11042=5, ~10792=5...(11) HB3 PHE 10 + HG12 ILE 23 OK 19 97 - 19 - 8916/1.8=3, 8917/2.1=2...(4) HB3 ASP 65 + HG12 ILE 23 OK 14 91 - 15 - 4.6/6860=2, 8916/1.8=2...(5) HB3 ASP 65 + HG LEU 55 OK 14 67 - 20 - 4.6/6860=6, 8284/2.1=4...(4) HB2 ASP 82 - HG12 ILE 23 lone 10 100 - 10 - 8916/1.8=2 HB2 ASP 82 - HG LEU 55 lone 6 79 - 7 - 8284/2.1=1, 10375/4.8=1 HB2 ASN 87 - HG12 ILE 23 lone 5 94 - 5 - 4.3/7557=2 HE2 LYS 84 - HG LEU 55 lone 4 66 - 6 - HB2 ASN 87 - HG LEU 55 lone 1 70 - 2 - Peak 8916 from cnoeabs.peaks (2.68, 1.23, 25.35 ppm; 5.10 A): 4 out of 12 assignments used, quality = 0.93: HB2 PHE 40 + HG13 ILE 23 OK 83 96 - 86 - 4.1/8905=28, 2.5/8903=25...(17) HE2 LYS 84 + HG13 ILE 23 OK 30 94 - 32 - 8915/1.8=5, 11182/2.1=4...(14) HE2 LYS 84 + HG2 LYS 88 OK 24 39 - 63 - 7551/4.9=8, ~3439=6...(34) HB3 PHE 10 + HG13 ILE 23 OK 20 94 - 21 - 8915/1.8=4, ~8063=3...(5) HB2 ASP 82 - HG13 ILE 23 OK 14 100 - 14 - 4.3/10539=3, 8915/1.8=2...(4) HB3 ASP 65 - HG13 ILE 23 OK 12 85 - 14 - 8915/1.8=3, 1124/8905=2...(6) HB2 ASN 87 - HG2 LYS 88 OK 11 41 - 26 - 3383/4.9=22, ~10062=3 HB2 PHE 40 - HG2 LYS 88 poor 6 40 - 16 - 4.1/8905=2, 2.5/8903=2...(8) HB2 ASN 87 - HG13 ILE 23 lone 6 97 - 7 - 4.3/7558=2, 8915/1.8=1 HB2 ASP 82 - HG2 LYS 88 lone 4 45 - 8 - 7551/4.9=2...(3) HB3 PHE 10 - HG2 LYS 88 lone 2 39 - 6 - HB3 ASP 65 - HG2 LYS 88 lone 1 33 - 4 - Peak 8917 from cnoeabs.peaks (2.65, 0.75, 13.70 ppm; 4.51 A): 3 out of 14 assignments used, quality = 0.95: HB2 PHE 40 + QD1 ILE 23 OK 70 99 - 70 - ~8903=14, 2.5/8904=13...(15) HB3 PHE 10 + QD1 ILE 11 OK 65 95 - 68 - 6083/4.9=12, 3.0/8063=10...(21) HB2 PHE 40 + QD1 ILE 11 OK 54 94 - 58 - 2.5/8904=10, 1.8/8918=8...(18) HG3 GLN 72 - QD1 ILE 11 OK 27 83 - 33 - 9889/4.9=6, 9868/2.9=4...(13) HB3 PHE 10 - QD1 ILE 23 OK 22 100 - 22 - 3.0/8063=3, 8915/2.1=3...(6) HB3 ASP 65 - QD1 ILE 11 OK 18 95 - 19 - 6083/4.9=3, 9216/2.1=2...(6) HB3 ASP 65 - QD1 ILE 23 OK 11 100 - 11 - 8915/2.1=2, 8916/2.1=1 HG3 GLN 72 - QD1 ILE 23 lone 9 91 - 9 - 9881/8546=1 HB3 GLN 81 - QD1 ILE 11 poor 8 77 - 11 - ~11174=1, 6083/4.9=1 HB2 ASP 82 - QD1 ILE 23 lone 7 87 - 8 - 8916/2.1=1, 8915/2.1=1 HB2 ASP 82 - QD1 ILE 11 lone 4 79 - 5 - HB3 GLN 81 - QD1 ILE 23 lone 2 85 - 3 - HB2 ASN 87 - QD1 ILE 23 lone 2 63 - 4 - HB2 ASN 87 - QD1 ILE 11 lone 1 56 - 3 - Peak 8918 from cnoeabs.peaks (3.40, 0.75, 13.70 ppm; 4.03 A): 5 out of 6 assignments used, quality = 0.95: HB3 PHE 40 + QD1 ILE 23 OK 65 99 - 66 - ~8903=11, 2.5/8904=10...(18) HA ILE 77 + QD1 ILE 23 OK 47 99 - 48 - 3.2/8936=18, 3.9/8546=8...(9) HB3 PHE 40 + QD1 ILE 11 OK 46 93 - 49 - 9214/2.1=9, 2.5/8904=8...(16) HB3 TRP 48 + QD1 ILE 23 OK 33 98 - 34 - 3.9/8746=8, 3.0/9318=7...(9) HB3 TRP 48 + QD1 ILE 11 OK 28 91 - 31 - 3.9/8746=8, 3.0/9318=7...(8) HA ILE 77 - QD1 ILE 11 OK 23 93 - 25 - 3.2/8936=7, 3.9/8546=3...(7) Peak 8919 from cnoeabs.peaks (3.81, 0.75, 13.70 ppm; 4.07 A): 6 out of 22 assignments used, quality = 0.84: HA LYS 84 + QD1 ILE 23 OK 43 100 - 43 - 3.0/11180=8, 8912/3.3=5...(18) HA ALA 73 + QD1 ILE 23 OK 35 100 - 36 - 10495=8, 2.1/8493=6...(11) HA ALA 73 + QD1 ILE 11 OK 28 95 - 29 - 10495=6, 2.1/8493=6...(8) HA LYS 84 + QD1 ILE 11 OK 16 95 - 17 - 3.0/11180=3, 2.9/8907=1...(4) HA3 GLY 32 + QD1 ILE 11 OK 15 71 - 21 - 3.6/8212=4, 3.0/8210=4...(8) HA LYS 98 + QD1 ILE 23 OK 14 100 - 14 - 2.9/8904=2, 8912/3.3=2...(5) HA LYS 98 - QD1 ILE 11 lone 8 95 - 9 - HB2 PHE 79 - QD1 ILE 23 lone 8 96 - 8 - 2.4/8907=2, 8912/3.3=1 HA3 GLY 32 - QD1 ILE 23 lone 7 79 - 9 - 3.6/8212=2, 3.0/8210=2...(4) HA TRP 80 - QD1 ILE 23 lone 6 70 - 9 - 10004/8546=1, 9999/2.1=1 HB3 TRP 16 - QD1 ILE 11 lone 5 74 - 7 - 4.0/192=3 HB2 SER 105 - QD1 ILE 11 lone 5 95 - 5 - ~10252=1 HB3 SER 105 - QD1 ILE 11 lone 5 94 - 5 - ~10252=1 HB2 PHE 79 - QD1 ILE 11 lone 5 89 - 5 - 2.4/8907=1 HB2 SER 105 - QD1 ILE 23 lone 4 100 - 4 - HB3 SER 105 - QD1 ILE 23 lone 4 100 - 4 - HB3 TRP 16 - QD1 ILE 23 lone 4 82 - 5 - HA TRP 80 - QD1 ILE 11 lone 3 62 - 5 - ~8738=1 HA ARG 44 - QD1 ILE 11 lone 3 58 - 5 - HA3 GLY 97 - QD1 ILE 23 lone 3 63 - 4 - 3.6/8904=2 HA ARG 44 - QD1 ILE 23 lone 1 65 - 2 - HA3 GLY 97 - QD1 ILE 11 lone 1 56 - 2 - Peak 8920 from cnoeabs.peaks (5.51, 5.51, 58.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 23 + HA ILE 23 OK 100 100 - 100 Peak 8925 from cnoeabs.peaks (0.50, 5.50, 58.37 ppm; 4.26 A): 3 out of 5 assignments used, quality = 0.95: QG2 VAL 14 + HA ILE 23 OK 88 100 - 88 - 8084=50, 2.1/8814=27...(14) QD2 LEU 51 + HA ILE 23 OK 39 88 - 44 - 2.1/8155=11, 8324/3.0=8...(10) HB2 LYS 52 + HA ILE 23 OK 35 82 - 42 - 8139/3.0=6, 8140/3.2=5...(21) HG12 ILE 77 - HA ILE 23 OK 34 100 - 34 - 8139/3.0=6, 8140/3.2=5...(9) HG3 LYS 98 - HA ILE 23 OK 13 85 - 15 - 8937/3.6=2, 8140/3.2=2...(7) Peak 8926 from cnoeabs.peaks (0.13, 5.50, 58.37 ppm; 4.97 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 22 + HA ILE 23 OK 100 100 - 100 - 4.9=100 QD1 LEU 15 + HA ILE 23 OK 66 98 - 67 - 4.8/8829=24, 6282/3.0=12...(20) QD1 ILE 61 - HA ILE 23 OK 12 79 - 15 - 6282/3.0=3, 597/5.0=2...(5) Peak 8927 from cnoeabs.peaks (0.21, 5.50, 58.37 ppm; 5.26 A): 2 out of 2 assignments used, quality = 0.94: QB ALA 24 + HA ILE 23 OK 91 98 - 92 - 2.9/6292=49, 2.1/8956=42...(18) QG1 VAL 102 + HA ILE 23 OK 35 94 - 38 - 6299/3.6=10, 8527/8084=7...(11) Peak 8929 from cnoeabs.peaks (1.53, 1.77, 41.91 ppm; 3.96 A): 6 out of 13 assignments used, quality = 0.96: HB3 LEU 83 + HB ILE 23 OK 46 88 - 52 - 3.1/8930=10, 1.8/616=6...(22) HG LEU 12 + HB ILE 23 OK 45 100 - 45 - 2.1/8930=12, ~8155=6...(18) HD2 LYS 88 + HB ILE 23 OK 41 98 - 42 - 8931/2.1=4, ~10076=4...(21) HD3 LYS 88 + HB ILE 23 OK 41 98 - 42 - 8931/2.1=4, ~10076=4...(21) HB3 LYS 84 + HB ILE 23 OK 38 96 - 40 - 11180/3.2=7, 8931/2.1=4...(18) HG LEU 36 + HB ILE 23 OK 34 73 - 46 - 2.1/614=4, 3.0/615=4...(27) QB ALA 73 - HB ILE 23 OK 33 99 - 34 - 8493/3.2=5, 8492/2.1=4...(14) HG13 ILE 77 - HB ILE 23 OK 30 59 - 50 - 2.1/8930=9, 1.8/8139=8...(16) HG LEU 109 - HB ILE 23 OK 27 100 - 27 - 2.1/617=3, 8931/2.1=2...(10) HB3 LEU 109 - HB ILE 23 OK 24 91 - 26 - 3016/3.2=3, 3.1/617=2...(7) HB3 LYS 58 - HB ILE 23 lone 4 93 - 5 - HG3 ARG 44 - HB ILE 23 lone 1 63 - 1 - HG2 ARG 44 - HB ILE 23 lone 1 59 - 1 - Peak 8930 from cnoeabs.peaks (0.62, 1.77, 41.91 ppm; 4.08 A): 3 out of 4 assignments used, quality = 0.84: QD1 LEU 83 + HB ILE 23 OK 51 94 - 55 - 10569/3.2=8, 10569/2.1=7...(20) QD2 LEU 12 + HB ILE 23 OK 48 99 - 49 - 8777=9, 10846/4.4=7...(19) QD1 ILE 77 + HB ILE 23 OK 35 70 - 51 - 8546/3.2=8, ~8936=8...(15) HB2 PRO 43 - HB ILE 23 lone 2 65 - 3 - Peak 8931 from cnoeabs.peaks (1.52, 0.80, 17.01 ppm; 2.93 A): 10 out of 30 assignments used, quality = 0.90: HG LEU 12 + QG2 ILE 23 OK 26 100 - 26 - ~8930=4, ~8155=3...(9) HD2 LYS 88 + QG2 ILE 23 OK 26 100 - 26 - 3.0/10076=3, 8929/2.1=2...(10) HD3 LYS 88 + QG2 ILE 23 OK 26 100 - 26 - 3.0/10076=3, 8929/2.1=2...(10) HB3 LYS 84 + QG2 ILE 23 OK 23 100 - 24 - 11180/3.3=4, 3.0/8912=3...(5) QB ALA 73 + QG2 ILE 23 OK 23 100 - 23 - 8492=4, 2.1/8912=3...(8) HB3 LEU 83 + QG2 ILE 23 OK 21 68 - 31 - 3.1/10570=5, ~8930=3...(13) HG LEU 12 + QG2 ILE 90 OK 19 87 - 22 - 223/3.2=2, ~8075=2...(8) HG LEU 109 + QG2 ILE 23 OK 13 98 - 14 - 8929/2.1=1, 8057/3.3=1...(4) HB3 LEU 51 + QG2 ILE 23 OK 13 61 - 21 - 3.1/8140=3, ~8324=2...(7) QB ALA 73 + QG2 ILE 28 OK 11 90 - 12 - 8493=2, 2.1/8912=1...(4) HB3 LEU 109 - QG2 ILE 23 poor 10 71 - 13 - 8929/2.1=1, 3016/3.3=1 QB ALA 73 - QG2 ILE 90 lone 8 88 - 9 - 2.9/11154=1, 8493=1 HB3 LYS 58 - QG2 ILE 28 poor 7 62 - 11 - 3.6/9552=1 HG LEU 12 - QG2 ILE 28 lone 7 90 - 7 - HG LEU 109 - QG2 ILE 28 lone 6 86 - 7 - HB3 LEU 109 - QG2 ILE 28 lone 5 59 - 8 - HD2 LYS 88 - QG2 ILE 28 lone 3 91 - 4 - HD3 LYS 88 - QG2 ILE 28 lone 3 91 - 4 - HB3 LYS 84 - QG2 ILE 90 lone 3 87 - 3 - HG LEU 109 - QG2 ILE 90 lone 3 83 - 3 - HD3 LYS 88 - QG2 ILE 90 lone 3 88 - 3 - HD2 LYS 88 - QG2 ILE 90 lone 3 88 - 3 - HB3 LYS 58 - QG2 ILE 23 lone 3 75 - 3 - HB3 LEU 51 - QG2 ILE 28 lone 2 50 - 5 - HB3 LYS 84 - QG2 ILE 28 lone 2 90 - 2 - HB3 LEU 83 - QG2 ILE 28 lone 2 56 - 4 - HB3 LEU 83 - QG2 ILE 90 lone 2 53 - 4 - HB3 LEU 51 - QG2 ILE 90 lone 2 48 - 4 - HB3 LEU 109 - QG2 ILE 90 lone 2 57 - 3 - HB3 LYS 58 - QG2 ILE 90 lone 1 60 - 2 - Peak 8932 from cnoeabs.peaks (0.47, 1.72, 25.35 ppm; 3.47 A): 6 out of 12 assignments used, quality = 0.95: QD2 LEU 51 + HG12 ILE 23 OK 46 100 - 46 - 8324=9, 8144/2.1=7...(16) HB2 LYS 52 + HG12 ILE 23 OK 43 100 - 43 - 8144/2.1=6, 8142/1.8=6...(17) HG12 ILE 77 + HG12 ILE 23 OK 41 82 - 51 - ~8936=8, 8144/2.1=7...(17) HB2 LYS 52 + HG LEU 55 OK 41 80 - 52 - 10430/2.1=8, ~10431=5...(20) QG2 VAL 14 + HG12 ILE 23 OK 36 79 - 45 - 8084/4.0=13, 10852/3.0=8...(11) QD2 LEU 51 + HG LEU 55 OK 28 79 - 36 - 8324=8, ~8071=3...(15) QD2 LEU 15 - HG LEU 55 OK 18 51 - 35 - ~8351=6, ~9511=4, ~402=3...(16) HG12 ILE 77 - HG LEU 55 OK 17 59 - 29 - 2.1/8513=4, ~9976=3...(13) QD2 LEU 15 - HG12 ILE 23 OK 16 73 - 23 - ~399=2, 407/1.8=2...(9) HG3 LYS 98 - HG12 ILE 23 OK 13 100 - 12 - 8144/2.1=2, 8142/1.8=2...(5) HG3 LYS 98 - HG LEU 55 poor 9 80 - 11 - ~8505=1 QG2 VAL 14 - HG LEU 55 poor 9 56 - 15 - 8815/4.8=2, 8084/628=2 Peak 8933 from cnoeabs.peaks (0.59, 1.23, 25.35 ppm; 4.36 A): 4 out of 10 assignments used, quality = 0.96: QD1 LEU 83 + HG13 ILE 23 OK 66 99 - 66 - 10569/2.1=11, 8930/3.0=8...(22) QD1 ILE 77 + HG13 ILE 23 OK 62 99 - 63 - ~8936=13, 8546/2.1=12...(16) QD2 LEU 83 + HG13 ILE 23 OK 49 75 - 65 - ~8930=8, ~8546=7...(22) QD1 LEU 83 + HG2 LYS 88 OK 40 44 - 91 - ~10075=21, ~10072=17...(34) QD2 LEU 12 - HG13 ILE 23 OK 28 70 - 40 - 8930/3.0=8, 8546/2.1=5...(16) QD2 LEU 83 - HG2 LYS 88 OK 25 28 - 88 - 10565/3.0=19...(33) QD1 ILE 77 - HG2 LYS 88 OK 13 44 - 29 - 10789/3.0=7, 10075/1.8=4...(7) QD2 LEU 12 - HG2 LYS 88 OK 11 25 - 42 - ~10086=3, 10662/1.8=3...(27) HB2 PRO 43 - HG13 ILE 23 lone 10 99 - 10 - 4.5/8910=4, 8546/2.1=1 HB2 PRO 43 - HG2 LYS 88 poor 6 43 - 13 - 10075/1.8=3, 10070/4.9=2...(4) Peak 8935 from cnoeabs.peaks (-0.13, 0.75, 13.70 ppm; 4.24 A): 2 out of 2 assignments used, quality = 0.82: QD2 LEU 70 + QD1 ILE 11 OK 66 93 - 71 - 2234/2.1=7, 8468/2.9=6...(35) QD2 LEU 70 + QD1 ILE 23 OK 48 99 - 48 - 10485/2.1=5, 9410/8144=4...(20) Peak 8936 from cnoeabs.peaks (-0.33, 0.75, 13.70 ppm; 4.36 A): 2 out of 2 assignments used, quality = 0.65: QG2 ILE 77 + QD1 ILE 23 OK 55 100 - 56 - 3.2/8546=10, 3.1/8144=7...(20) QG2 ILE 77 + QD1 ILE 11 OK 22 94 - 23 - 3.2/8546=5, 3.2/8918=3...(7) Peak 8939 from cnoeabs.peaks (1.00, 4.25, 50.30 ppm; 4.63 A): 4 out of 5 assignments used, quality = 0.89: QG2 THR 37 + HA ALA 24 OK 64 100 - 64 - 8266/3.6=20, 3.0/8955=15...(12) QG1 VAL 25 + HA ALA 24 OK 60 85 - 70 - 4.0/654=30, 2.1/10314=12...(12) QG2 THR 33 + HA ALA 24 OK 13 95 - 14 - 8221=2, 4.1/8220=2...(4) HB3 GLN 50 + HA ALA 24 OK 10 77 - 13 - 10754/8966=2, 1411=1...(5) QG2 THR 74 - HA ALA 24 lone 5 61 - 9 - 6308/3.6=1, 10312/2.1=1 Peak 8942 from cnoeabs.peaks (1.14, 5.11, 60.23 ppm; 4.11 A): 6 out of 11 assignments used, quality = 0.94: QD1 LEU 36 + HA VAL 25 OK 64 98 - 66 - 9143/3.6=17, 9170/3.2=13...(22) HB VAL 14 + HA VAL 25 OK 38 96 - 40 - 4.6/8828=7, ~8959=6...(14) HG2 LYS 13 + HA VAL 25 OK 31 99 - 32 - 4.9/10800=9, 8787/3.6=8...(7) HG3 LYS 13 + HA VAL 25 OK 31 99 - 32 - 4.9/10800=9, 8787/3.6=8...(7) HG LEU 51 + HA VAL 25 OK 23 82 - 29 - 2.1/662=4, ~10911=3...(12) HB2 LYS 98 + HA VAL 25 OK 23 99 - 23 - 4.2/7891=5, 8946/3.2=2...(6) HG3 ARG 66 - HA VAL 25 OK 20 100 - 20 - 2.9/661=2, 2064/3.0=2...(8) HD3 LYS 52 - HA VAL 25 OK 19 92 - 20 - 8946/3.2=2, ~8154=2...(6) HB2 LEU 51 - HA VAL 25 OK 18 70 - 26 - 3.1/662=3, ~10427=2...(10) HD3 LYS 98 - HA VAL 25 OK 15 87 - 17 - 1.8/662=2, ~8948=1 QG2 THR 5 - HA VAL 25 lone 2 100 - 2 - Peak 8943 from cnoeabs.peaks (0.45, 1.71, 35.27 ppm; 5.08 A): 6 out of 12 assignments used, quality = 0.94: QD1 LEU 55 + HB VAL 25 OK 56 95 - 60 - 2.1/8150=11, ~8947=10...(21) QD2 LEU 15 + HB VAL 25 OK 50 100 - 50 - ~8949=9, 8948/2.1=7...(16) QD2 LEU 51 + HB VAL 25 OK 31 79 - 40 - 10911/2.1=6, 2.1/11160=5...(18) HB2 LYS 52 + HB3 LYS 88 OK 29 75 - 38 - ~10076=3, 1508/1.8=3...(19) HB2 LYS 52 + HB VAL 25 OK 27 85 - 31 - 8948/2.1=4, ~8945=3...(16) QD1 LEU 70 + HB VAL 25 OK 24 84 - 28 - ~10428=5, 2.1/10485=5...(9) HG3 LYS 98 - HB VAL 25 OK 22 82 - 27 - 8948/2.1=4, ~10853=2...(14) QD1 LEU 55 - HB3 LYS 88 OK 16 85 - 19 - 2.1/8150=4, 3.9/10063=1...(4) QD2 LEU 15 - HB3 LYS 88 OK 16 92 - 17 - 11247/1.8=2, ~11248=1, ~11249=1 HG3 LYS 98 - HB3 LYS 88 OK 12 72 - 16 - 2729/3.0=2, ~2719=2...(7) QD1 LEU 70 - HB3 LYS 88 poor 10 74 - 13 - 2.1/10485=2 QD2 LEU 51 - HB3 LYS 88 lone 7 69 - 10 - Peak 8944 from cnoeabs.peaks (1.53, 0.97, 22.57 ppm; 3.65 A): 10 out of 20 assignments used, quality = 0.92: HG LEU 12 + QG1 VAL 25 OK 42 100 - 43 - 2.1/8074=6, 3.7/8962=5...(19) HG LEU 36 + QG1 VAL 25 OK 35 61 - 58 - 2.1/9170=14, 2.1/8247=12...(18) HD3 LYS 88 + QG1 VAL 25 OK 27 100 - 27 - 3.7/679=3, 3.7/8945=2...(14) HD2 LYS 88 + QG1 VAL 25 OK 27 100 - 27 - 3.7/679=3, 3.7/8945=2...(14) HG LEU 12 + QG1 VAL 14 OK 17 51 - 34 - 8090/2.1=10, 2.1/8074=5...(10) QB ALA 73 + QG1 VAL 25 OK 17 100 - 17 - 2.1/8953=3, 8492/2.1=2...(4) QB ALA 73 + QG1 VAL 14 OK 13 50 - 26 - 8090/2.1=9, 9906=3...(7) HB3 LYS 58 + QG1 VAL 25 OK 12 85 - 15 - 1.8/8947=4, 4.8/9555=2...(5) HB3 LYS 84 + QG1 VAL 25 OK 12 99 - 12 - 3.0/8953=2, 1.8/680=1 HG LEU 109 + QG1 VAL 25 OK 10 100 - 10 - HB3 LEU 109 - QG1 VAL 25 poor 9 82 - 11 - 3017/2.1=1 HB3 LEU 83 - QG1 VAL 25 lone 7 79 - 9 - ~10073=1, ~10565=1 HG LEU 36 - QG1 VAL 14 poor 5 25 - 21 - 2.1/8247=3, 2.1/9170=3...(5) HG LEU 109 - QG1 VAL 14 lone 3 49 - 6 - 8090/2.1=2 HB3 LYS 84 - QG1 VAL 14 lone 3 48 - 6 - 8090/2.1=2 HD2 LYS 88 - QG1 VAL 14 lone 2 49 - 4 - 8090/2.1=1 HD3 LYS 88 - QG1 VAL 14 lone 2 49 - 4 - 8090/2.1=1 HB3 LEU 109 - QG1 VAL 14 lone 2 36 - 6 - 8090/2.1=1 HB3 LYS 58 - QG1 VAL 14 lone 1 37 - 3 - HB3 LEU 83 - QG1 VAL 14 lone 1 34 - 3 - Peak 8945 from cnoeabs.peaks (1.43, 0.97, 22.57 ppm; 3.71 A): 7 out of 18 assignments used, quality = 0.86: HB2 LEU 36 + QG1 VAL 25 OK 45 71 - 64 - 8244=11, 3.1/9170=11...(21) HG13 ILE 11 + QG1 VAL 25 OK 30 100 - 30 - 5.0/8756=6, 177/4.1=5...(10) HB2 LYS 88 + QG1 VAL 25 OK 21 70 - 30 - 1.8/679=4, 3405/2.1=3...(17) QB ALA 47 + QG1 VAL 25 OK 20 100 - 20 - 8312/3.2=5, 10321/2.1=2...(7) HG LEU 70 + QG1 VAL 25 OK 18 100 - 18 - ~10428=3, ~10485=2...(8) HB3 LYS 52 + QG1 VAL 25 OK 17 77 - 21 - 1.8/8948=3, 4.7/8154=2...(5) HB3 LYS 52 + QG1 VAL 14 OK 14 33 - 44 - ~349=3, 1519/2.1=3...(26) HG2 LYS 31 - QG1 VAL 25 lone 8 100 - 8 - 859/2.1=1 HB2 LEU 36 - QG1 VAL 14 poor 7 30 - 24 - 1.8/8245=4, ~10852=4...(8) QB ALA 57 - QG1 VAL 25 lone 7 96 - 7 - 1744/8339=1, 3.7/8968=1 HG13 ILE 11 - QG1 VAL 14 poor 6 50 - 12 - 10285/4.2=2, 8742/4.0=2 HB ILE 77 - QG1 VAL 14 poor 6 27 - 23 - ~2442=4, 3.0/9983=3...(10) HB ILE 77 - QG1 VAL 25 lone 5 65 - 7 - QB ALA 47 - QG1 VAL 14 lone 4 50 - 8 - 10904/2.1=3 HG LEU 70 - QG1 VAL 14 lone 2 50 - 4 - QB ALA 57 - QG1 VAL 14 lone 2 45 - 5 - 9534/4.0=2 HG2 LYS 31 - QG1 VAL 14 lone 1 50 - 2 - HB2 LYS 88 - QG1 VAL 14 lone 1 29 - 2 - Peak 8946 from cnoeabs.peaks (1.15, 0.97, 22.57 ppm; 3.32 A): 5 out of 22 assignments used, quality = 0.91: QD1 LEU 36 + QG1 VAL 25 OK 66 100 - 67 - 9170=16, 2.1/8247=11...(18) HB VAL 14 + QG1 VAL 14 OK 36 36 - 100 - 2.1=100 HB2 LEU 12 + QG1 VAL 25 OK 31 73 - 43 - ~10292=5, 3.0/8962=4...(17) HB2 LYS 98 + QG1 VAL 14 OK 24 50 - 47 - ~8095=6, 2701/2.1=4...(25) HD3 LYS 52 + QG1 VAL 25 OK 22 99 - 23 - 3.0/8154=3, 3.4/8948=2...(5) HG3 LYS 13 - QG1 VAL 25 OK 21 100 - 21 - 8787/4.1=5, 4.9/8805=3...(4) HG2 LYS 13 - QG1 VAL 25 OK 21 100 - 21 - 8787/4.1=5, 4.9/8805=3...(4) HB2 LYS 98 - QG1 VAL 25 OK 20 100 - 20 - 4.2/8967=3, 3.0/8953=2...(4) HB VAL 14 - QG1 VAL 25 OK 20 84 - 23 - 8942/3.2=2, 4.6/8975=2...(10) HG3 ARG 66 - QG1 VAL 25 OK 19 95 - 21 - 2.8/8154=3, 2.9/679=2...(5) HD3 LYS 52 - QG1 VAL 14 OK 19 49 - 39 - 1566=4, 1563/2.1=3...(20) HG LEU 51 - QG1 VAL 25 OK 14 61 - 24 - 2.1/10911=5, 2.1/680=2...(9) HD3 LYS 98 - QG1 VAL 14 OK 13 28 - 46 - ~8095=6, ~10854=3...(25) QD1 LEU 36 - QG1 VAL 14 OK 12 51 - 23 - 9170=3, 2.1/8247=3...(5) HD3 LYS 98 - QG1 VAL 25 OK 10 68 - 15 - 3.0/8948=2, 4.9/8953=1 HB2 LEU 12 - QG1 VAL 14 poor 8 31 - 27 - ~8091=4, 3.1/8074=4...(11) HG LEU 51 - QG1 VAL 14 poor 8 25 - 33 - 2.1/10911=6, 1471/2.1=3...(17) HG2 LYS 13 - QG1 VAL 14 poor 7 51 - 14 - 4.9/8805=2, 6139/4.0=2...(4) HG3 LYS 13 - QG1 VAL 14 poor 7 51 - 14 - 4.9/8805=2, 6139/4.0=2...(4) HG3 ARG 66 - QG1 VAL 14 lone 4 44 - 9 - 2069/4.0=2 QG2 THR 5 - QG1 VAL 25 lone 1 96 - 1 - QG2 THR 5 - QG1 VAL 14 lone 0 45 - 1 - Peak 8947 from cnoeabs.peaks (0.33, 0.97, 22.57 ppm; 3.65 A): 7 out of 10 assignments used, quality = 0.82: QD2 LEU 55 + QG1 VAL 25 OK 43 100 - 43 - 8150/2.1=7, 8071/2.1=6...(17) QG1 VAL 21 + QG1 VAL 25 OK 26 94 - 28 - 2.1/8121=5, 8071/2.1=4...(9) QG2 ILE 61 + QG1 VAL 25 OK 22 99 - 23 - 3.3/8949=4, 8150/2.1=4...(7) HB2 LYS 58 + QG1 VAL 25 OK 15 87 - 18 - 4.8/9555=2, 8150/2.1=2...(9) QG2 VAL 76 + QG1 VAL 25 OK 14 71 - 20 - 8071/2.1=2, 8150/2.1=2...(4) QG2 VAL 76 + QG1 VAL 14 OK 14 30 - 47 - 10854/2.1=8, ~8091=7...(17) QG1 VAL 21 + QG1 VAL 14 OK 11 43 - 26 - 8119/2.1=8, ~8120=6...(5) QD2 LEU 55 - QG1 VAL 14 poor 8 50 - 16 - ~10852=2, 9509=2...(4) QG2 ILE 61 - QG1 VAL 14 lone 3 48 - 6 - HB2 LYS 58 - QG1 VAL 14 lone 1 38 - 3 - Peak 8948 from cnoeabs.peaks (0.46, 0.97, 22.57 ppm; 3.92 A): 7 out of 14 assignments used, quality = 0.92: QD2 LEU 15 + QG1 VAL 25 OK 41 93 - 44 - 2.1/8949=8, 406=4...(18) QD2 LEU 51 + QG1 VAL 25 OK 34 95 - 36 - 10911=7, 3.9/10427=4...(15) QD1 LEU 55 + QG1 VAL 25 OK 33 79 - 43 - 2.1/8947=10, ~8150=5...(15) HG3 LYS 98 + QG1 VAL 14 OK 28 45 - 62 - ~8095=13, ~10854=7...(28) HB2 LYS 52 + QG1 VAL 25 OK 25 98 - 26 - 1.8/8945=3, 4.7/8154=3...(4) HG3 LYS 98 + QG1 VAL 25 OK 25 96 - 26 - 4.8/8967=4, 3.7/8953=3...(8) HB2 LYS 52 + QG1 VAL 14 OK 22 47 - 48 - 2.9/1533=3, ~350=3...(27) QD2 LEU 51 - QG1 VAL 14 OK 21 44 - 47 - 10911=10, 10422/4.2=5...(18) QD2 LEU 15 - QG1 VAL 14 OK 13 43 - 30 - 404/4.2=9, 2.1/398=4...(10) QD1 LEU 70 - QG1 VAL 25 OK 12 61 - 20 - ~10428=3, 2.1/8945=3...(6) HG12 ILE 77 - QG1 VAL 14 poor 5 23 - 24 - ~2466=3, ~2442=3...(7) QD1 LEU 55 - QG1 VAL 14 poor 5 34 - 15 - ~10852=3, 2.1/8947=2, 1694/4.0=1 HG12 ILE 77 - QG1 VAL 25 lone 4 57 - 8 - QD1 LEU 70 - QG1 VAL 14 lone 1 25 - 6 - Peak 8949 from cnoeabs.peaks (0.10, 0.97, 22.57 ppm; 5.05 A): 5 out of 6 assignments used, quality = 0.88: QD1 LEU 15 + QG1 VAL 25 OK 58 95 - 61 - 2.1/8948=7, 4.9/8974=7...(25) QD1 ILE 61 + QG1 VAL 25 OK 46 100 - 47 - 9621=12, 3.3/8947=6...(12) QB ALA 22 + QG1 VAL 25 OK 24 84 - 29 - 4.9/8961=14, 2.9/11195=3...(7) QD1 LEU 15 + QG1 VAL 14 OK 17 44 - 38 - 4.8/6150=7, 398=4...(12) QB ALA 22 + QG1 VAL 14 OK 15 36 - 41 - 8887/4.2=16, 4.9/8961=11...(5) QD1 ILE 61 - QG1 VAL 14 poor 8 51 - 15 - 9621=3, 11187/4.2=2...(5) Peak 8950 from cnoeabs.peaks (2.65, 0.97, 22.57 ppm; 3.48 A): 3 out of 14 assignments used, quality = 0.70: HB3 PHE 10 + QG1 VAL 25 OK 56 100 - 56 - 1.8/8154=16, 2.5/8968=11...(14) HB2 PHE 40 + QG1 VAL 25 OK 21 100 - 21 - 4.4/8968=3, ~9218=2...(8) HG3 GLN 72 + QG1 VAL 25 OK 13 90 - 15 - 1.8/8951=2, 9868/2.1=2...(5) HB3 ASP 65 - QG1 VAL 25 lone 7 100 - 7 - HB3 PHE 10 - QG1 VAL 14 poor 7 50 - 13 - 8044=2, 1.8/8154=2...(5) HB3 GLN 81 - QG1 VAL 25 lone 3 84 - 4 - HB2 PHE 40 - QG1 VAL 14 lone 3 49 - 6 - ~10759=1 HB2 ASP 82 - QG1 VAL 25 lone 2 88 - 3 - HG3 GLN 72 - QG1 VAL 14 lone 1 40 - 3 - HB3 ASP 65 - QG1 VAL 14 lone 1 50 - 2 - HB2 ASN 87 - QG1 VAL 25 lone 1 65 - 1 - HB2 ASP 82 - QG1 VAL 14 lone 1 39 - 1 - HB3 GLN 81 - QG1 VAL 14 lone 0 36 - 1 - HB2 ASN 87 - QG1 VAL 14 lone 0 27 - 1 - Peak 8951 from cnoeabs.peaks (2.31, 0.97, 22.57 ppm; 4.82 A): 5 out of 20 assignments used, quality = 0.84: HB2 ASP 26 + QG1 VAL 25 OK 48 97 - 50 - 4.0/682=22, 3.0/8960=13...(8) HB3 ASP 26 + QG1 VAL 25 OK 46 93 - 50 - 4.0/682=22, 3.0/8960=13...(8) HG2 GLN 72 + QG1 VAL 25 OK 24 98 - 25 - 1.8/8950=6, 3.5/8968=3...(7) HB3 GLN 72 + QG1 VAL 25 OK 18 79 - 23 - 3.0/8950=5, 1.8/8952=3...(7) HG3 GLU 101 + QG1 VAL 25 OK 10 87 - 12 - 4.9/8975=2, 3.0/8952=1...(4) HG2 GLU 101 - QG1 VAL 25 poor 10 85 - 12 - 4.9/8975=2, 3.0/8952=1...(4) HB3 GLU 75 - QG1 VAL 25 poor 10 65 - 15 - 3.0/9938=3, 3.0/9948=2...(4) HG2 GLN 49 - QG1 VAL 25 lone 9 99 - 9 - 3.5/9378=2, ~8970=1, 4.0/10427=1 HB2 GLU 75 - QG1 VAL 25 poor 9 63 - 15 - 3.0/9938=3, 3.0/9948=2...(4) HB2 ASP 26 - QG1 VAL 14 poor 6 46 - 14 - ~8085=4, 4.0/6315=3...(4) HB3 ASP 26 - QG1 VAL 14 poor 6 43 - 14 - ~8085=4, 4.0/6315=3...(4) HG2 GLN 86 - QG1 VAL 25 lone 5 90 - 6 - HB3 GLU 75 - QG1 VAL 14 poor 4 27 - 13 - 3.0/9938=3, 3.0/9948=2...(5) HB2 GLU 75 - QG1 VAL 14 poor 3 26 - 13 - 3.0/9938=3, 3.0/9948=2...(5) HG2 GLN 72 - QG1 VAL 14 lone 2 47 - 5 - 9880/8074=1 HB3 GLN 72 - QG1 VAL 14 lone 2 34 - 5 - HG2 GLN 49 - QG1 VAL 14 lone 2 49 - 3 - 3.5/9378=1 HG2 GLN 86 - QG1 VAL 14 lone 1 40 - 3 - HG3 GLU 101 - QG1 VAL 14 lone 1 38 - 3 - HG2 GLU 101 - QG1 VAL 14 lone 1 37 - 3 - Peak 8952 from cnoeabs.peaks (1.97, 0.97, 22.57 ppm; 4.57 A): 8 out of 36 assignments used, quality = 0.91: HB2 GLU 54 + QG1 VAL 25 OK 35 98 - 36 - 3.0/8345=6, 3.0/8343=5...(12) HB2 GLN 27 + QG1 VAL 25 OK 34 100 - 34 - 4.0/8974=7, 11168=4...(8) HB3 GLN 27 + QG1 VAL 25 OK 34 99 - 34 - 4.0/8974=7, 11168=4...(8) HB2 GLN 72 + QG1 VAL 25 OK 22 88 - 25 - 3.0/8950=5, 3.0/8951=3...(11) HB3 LEU 70 + QG1 VAL 25 OK 22 92 - 24 - ~10428=3, 2.9/8945=3...(7) HG3 PRO 100 + QG1 VAL 25 OK 21 100 - 21 - ~2776=4, ~2778=4...(5) HG2 PRO 100 + QG1 VAL 25 OK 21 100 - 21 - ~2776=4, ~2778=4...(5) HB3 PRO 100 + QG1 VAL 25 OK 19 84 - 22 - ~8583=4, ~10184=3...(6) HB VAL 69 - QG1 VAL 25 OK 16 100 - 16 - 11168=3, 9017/4.1=1 HB ILE 90 - QG1 VAL 25 OK 16 94 - 17 - 3.0/8962=2, 3.0/9475=1 HG13 ILE 90 - QG1 VAL 25 OK 15 96 - 16 - 8340=2, 1.8/9475=2, 3.8/8962=1 HB3 GLU 101 - QG1 VAL 25 OK 12 90 - 14 - 4.0/8975=2, ~10204=2...(5) HB2 LYS 31 - QG1 VAL 25 OK 12 99 - 12 - 3.0/8945=2 HB2 GLN 27 - QG1 VAL 14 poor 8 50 - 17 - 4.6/6362=3, ~10327=2...(5) HB3 GLN 27 - QG1 VAL 14 poor 8 49 - 17 - 4.6/6362=3, ~10327=2...(5) HB3 GLU 63 - QG1 VAL 25 lone 8 84 - 9 - ~1964=1 HB2 GLU 94 - QG1 VAL 25 lone 6 99 - 6 - HB3 GLN 89 - QG1 VAL 25 lone 6 96 - 6 - HB VAL 69 - QG1 VAL 14 lone 5 50 - 9 - ~11169=3, ~10474=1 HB VAL 6 - QG1 VAL 25 lone 3 85 - 4 - HB3 GLN 19 - QG1 VAL 25 lone 3 99 - 3 - HB2 GLU 54 - QG1 VAL 14 lone 3 47 - 6 - 3.0/8339=2 HB ILE 90 - QG1 VAL 14 lone 3 43 - 7 - HB3 LEU 70 - QG1 VAL 14 lone 3 42 - 7 - ~8466=1 HG13 ILE 90 - QG1 VAL 14 lone 3 45 - 6 - HB2 GLN 72 - QG1 VAL 14 lone 2 39 - 4 - HG2 PRO 100 - QG1 VAL 14 lone 1 49 - 3 - HG3 PRO 100 - QG1 VAL 14 lone 1 49 - 3 - HB2 LYS 31 - QG1 VAL 14 lone 1 48 - 3 - HB3 PRO 100 - QG1 VAL 14 lone 1 36 - 3 - HB VAL 6 - QG1 VAL 14 lone 1 37 - 3 - HB3 GLU 101 - QG1 VAL 14 lone 1 40 - 3 - HB2 GLU 94 - QG1 VAL 14 lone 1 48 - 2 - HB3 GLN 89 - QG1 VAL 14 lone 1 45 - 2 - HB3 GLU 63 - QG1 VAL 14 lone 1 36 - 2 - HB3 GLN 19 - QG1 VAL 14 lone 1 48 - 2 - Peak 8953 from cnoeabs.peaks (3.82, 0.97, 22.57 ppm; 4.59 A): 8 out of 20 assignments used, quality = 0.80: HA LYS 98 + QG1 VAL 25 OK 25 99 - 25 - 3.6/8967=7, 3.7/8948=3...(7) HA ALA 73 + QG1 VAL 25 OK 21 99 - 21 - 2.1/8944=3, 9905=2...(7) HA LYS 98 + QG1 VAL 14 OK 19 48 - 41 - 2691/2.1=6, ~2711=4...(15) HB3 SER 105 + QG1 VAL 25 OK 17 99 - 18 - 3.9/8975=2, 3.0/8962=2...(7) HB2 SER 105 + QG1 VAL 25 OK 17 99 - 18 - 3.9/8975=2, 3.0/8962=2...(7) HA ALA 73 + QG1 VAL 14 OK 17 48 - 36 - ~8090=8, 8491/2.1=7...(9) HA LYS 84 + QG1 VAL 25 OK 16 95 - 17 - 3.0/8944=2, 3207/2.1=1...(4) HB3 SER 105 + QG1 VAL 14 OK 10 48 - 21 - 8589/4.0=8, 2946/4.2=3...(5) HB2 SER 105 - QG1 VAL 14 poor 10 48 - 21 - 8589/4.0=8, 2946/4.2=3...(5) HB2 PHE 79 - QG1 VAL 25 lone 7 71 - 10 - 4.7/8975=2 HA3 GLY 32 - QG1 VAL 25 lone 6 98 - 6 - 8211=1 HD3 PRO 43 - QG1 VAL 25 lone 6 59 - 9 - ~9244=4, 9245/3.2=3 HB2 PHE 79 - QG1 VAL 14 poor 5 30 - 17 - ~8816=6, 2509/4.2=2...(4) HA LYS 84 - QG1 VAL 14 poor 4 44 - 10 - ~8090=2, ~8816=1 HA GLN 81 - QG1 VAL 25 lone 4 59 - 6 - 3.0/8950=1 HB3 SER 107 - QG1 VAL 25 lone 2 84 - 3 - HA3 GLY 32 - QG1 VAL 14 lone 1 47 - 2 - HA GLN 81 - QG1 VAL 14 lone 0 24 - 2 - HB3 SER 107 - QG1 VAL 14 lone 0 36 - 1 - HD3 PRO 43 - QG1 VAL 14 lone 0 24 - 2 - Peak 8954 from cnoeabs.peaks (4.54, 4.25, 50.30 ppm; 5.27 A): 3 out of 8 assignments used, quality = 0.79: HA TYR 39 + HA ALA 24 OK 71 95 - 75 - 9199/2.1=43, 3.6/8973=35...(7) HA ILE 11 + HA ALA 24 OK 20 79 - 25 - 3.2/8061=5, 3.6/8067=4...(9) HA ASP 65 + HA ALA 24 OK 11 100 - 11 - 8146/2.1=2, 6480/8973=2...(4) HA ASN 68 - HA ALA 24 lone 7 73 - 9 - 2147/3.0=3, 8146/2.1=2 HA ALA 45 - HA ALA 24 lone 6 79 - 7 - 2.1/8295=2, 8146/2.1=2 HA ASP 18 - HA ALA 24 lone 4 98 - 4 - HA TRP 60 - HA ALA 24 lone 3 75 - 4 - HA GLN 89 - HA ALA 24 lone 3 61 - 4 - Peak 8955 from cnoeabs.peaks (5.38, 4.25, 50.30 ppm; 4.16 A): 2 out of 2 assignments used, quality = 0.78: HA VAL 14 + HA ALA 24 OK 60 94 - 64 - 10317/3.0=17...(14) HG1 THR 37 + HA ALA 24 OK 45 92 - 49 - 8959/3.6=14, 8957/2.1=13...(6) Peak 8956 from cnoeabs.peaks (5.50, 4.25, 50.30 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.89: HA ILE 23 + HA ALA 24 OK 89 100 - 90 - 6292/3.0=47, 8927/2.1=25...(18) Peak 8957 from cnoeabs.peaks (5.37, 0.20, 23.38 ppm; 4.69 A): 2 out of 2 assignments used, quality = 0.91: HA VAL 14 + QB ALA 24 OK 76 99 - 77 - 8955/2.1=24...(14) HG1 THR 37 + QB ALA 24 OK 64 98 - 65 - 8955/2.1=18, 4.7/9194=17...(9) Peak 8960 from cnoeabs.peaks (5.33, 0.97, 22.57 ppm; 3.40 A): 5 out of 8 assignments used, quality = 0.90: HA PHE 10 + QG1 VAL 25 OK 56 99 - 56 - 3.0/8950=12, 3.0/8154=11...(12) HA ASP 26 + QG1 VAL 25 OK 54 95 - 57 - 3.0/682=16, ~664=7...(17) HA VAL 14 + QG1 VAL 14 OK 29 29 - 100 - 3.2=100 HG1 THR 37 + QG1 VAL 25 OK 20 73 - 28 - 2.8/1073=5, 4.7/6456=4...(10) HA VAL 14 + QG1 VAL 25 OK 13 70 - 19 - 3.6/8975=3, 8782/2.1=2...(7) HA PHE 10 - QG1 VAL 14 poor 8 49 - 15 - 8714=2, 3.0/8950=1...(7) HA ASP 26 - QG1 VAL 14 poor 5 44 - 11 - 3.0/6315=3, 8992=1 HG1 THR 37 - QG1 VAL 14 poor 4 31 - 13 - 353/2.1=3, 6138/4.0=2...(7) Peak 8961 from cnoeabs.peaks (5.51, 0.97, 22.57 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.69: HA ILE 23 + QG1 VAL 25 OK 49 100 - 49 - 8155/2.1=19, 607/2.1=7...(14) HA ILE 23 + QG1 VAL 14 OK 40 50 - 80 - 8084/2.1=41, 8829/4.2=25...(14) Peak 8962 from cnoeabs.peaks (4.70, 0.97, 22.57 ppm; 4.50 A): 7 out of 14 assignments used, quality = 0.95: HA LEU 12 + QG1 VAL 25 OK 65 98 - 67 - 10292/3.2=23, 3.0/8974=9...(21) HA LEU 36 + QG1 VAL 25 OK 60 95 - 64 - 3.0/8244=12, 4.0/9170=12...(15) HA TRP 16 + QG1 VAL 25 OK 34 98 - 35 - 8833=9, 2.9/8974=8...(10) HA SER 105 + QG1 VAL 25 OK 15 81 - 18 - 3.0/8953=3, 3.0/8953=3...(8) HA LEU 12 + QG1 VAL 14 OK 15 47 - 31 - 3.6/8805=6, ~8091=6...(9) HA ILE 90 + QG1 VAL 25 OK 13 95 - 14 - 10319/4.1=2, 3.0/8952=1...(4) HA LEU 36 + QG1 VAL 14 OK 10 44 - 24 - ~10852=4, 3.0/8245=4...(9) HA TRP 16 - QG1 VAL 14 poor 10 47 - 21 - 8833=5, 2.9/6159=4...(6) HA ASN 108 - QG1 VAL 25 lone 9 99 - 9 - 10736/2.1=2, 3.0/8154=2 HA HIS 7 - QG1 VAL 25 lone 7 96 - 7 - 8833=1 HA SER 105 - QG1 VAL 14 poor 6 35 - 16 - ~357=3, ~10255=3...(7) HA ILE 90 - QG1 VAL 14 lone 3 44 - 7 - ~8819=1 HA HIS 7 - QG1 VAL 14 lone 1 45 - 3 - HA ASN 108 - QG1 VAL 14 lone 1 49 - 2 - Peak 8966 from cnoeabs.peaks (7.11, 4.25, 50.30 ppm; 4.63 A): 2 out of 5 assignments used, quality = 0.58: QD PHE 40 + HA ALA 24 OK 43 92 - 47 - 4.5/8973=23, 9224=9...(7) HZ PHE 40 + HA ALA 24 OK 27 96 - 28 - 8.2/8973=9, 3.8/9224=6...(8) H LYS 98 - HA ALA 24 lone 9 100 - 9 - 7243/3.6=2, 4.5/654=1 HD2 HIS 59 - HA ALA 24 lone 2 94 - 2 - HH2 TRP 48 - HA ALA 24 lone 2 79 - 3 - Peak 8967 from cnoeabs.peaks (7.26, 0.97, 22.57 ppm; 4.18 A): 3 out of 16 assignments used, quality = 0.79: QE PHE 10 + QG1 VAL 25 OK 56 99 - 56 - 2.2/8968=15, 4.4/8950=12...(13) H PHE 99 + QG1 VAL 25 OK 40 100 - 40 - 3.0/678=7, 7891/3.2=6...(14) HH2 TRP 60 + QG1 VAL 25 OK 19 100 - 19 - 2.5/677=3, 8240/9170=3...(8) H PHE 99 - QG1 VAL 14 poor 9 51 - 18 - 3.6/8953=2, 4.8/8948=2...(8) QE PHE 10 - QG1 VAL 14 poor 9 49 - 18 - 2.2/8722=3, 10878=2...(10) HE3 TRP 48 - QG1 VAL 25 lone 6 97 - 6 - HH2 TRP 60 - QG1 VAL 14 poor 6 51 - 12 - ~8818=2, 9587/2.1=1...(4) HZ3 TRP 60 - QG1 VAL 25 lone 5 61 - 8 - 4.3/677=2, 8240/9170=1 HZ PHE 79 - QG1 VAL 25 lone 4 99 - 4 - HE22 GLN 86 - QG1 VAL 25 lone 4 97 - 4 - HZ PHE 79 - QG1 VAL 14 lone 3 49 - 7 - ~8817=2 HH2 TRP 42 - QG1 VAL 25 lone 3 94 - 3 - HE3 TRP 48 - QG1 VAL 14 lone 2 46 - 5 - HZ3 TRP 60 - QG1 VAL 14 lone 2 25 - 6 - ~8817=1 HE22 GLN 86 - QG1 VAL 14 lone 1 46 - 2 - HH2 TRP 42 - QG1 VAL 14 lone 1 43 - 2 - Peak 8968 from cnoeabs.peaks (7.04, 0.97, 22.57 ppm; 3.36 A): 4 out of 16 assignments used, quality = 0.77: QD PHE 10 + QG1 VAL 25 OK 56 100 - 56 - 2.5/8950=14, 2.5/8154=13...(15) QE PHE 40 + QG1 VAL 25 OK 25 90 - 28 - 10400=4, 8156/2.1=3...(12) QE PHE 99 + QG1 VAL 25 OK 23 100 - 23 - 4.5/678=3, 10400=3...(9) HE22 GLN 72 + QG1 VAL 25 OK 10 95 - 11 - 3.5/8950=2, 3.5/8951=2 QE PHE 99 - QG1 VAL 14 poor 9 50 - 17 - 10870/3.2=4, ~8817=3...(6) H LYS 58 - QG1 VAL 25 poor 8 71 - 11 - 3.7/8947=2, 8241/9170=1 QD PHE 10 - QG1 VAL 14 poor 7 51 - 14 - 8722=2, 2.5/8950=2...(5) QE PHE 40 - QG1 VAL 14 poor 5 40 - 11 - 10870/3.2=3, 10400=1, ~10759=1 HD21 ASN 68 - QG1 VAL 25 lone 4 99 - 4 - HE21 GLN 81 - QG1 VAL 25 lone 3 94 - 4 - HH2 TRP 48 - QG1 VAL 25 lone 3 71 - 4 - HD21 ASN 68 - QG1 VAL 14 lone 1 48 - 2 - H LYS 58 - QG1 VAL 14 lone 1 30 - 4 - 9577/4.0=1 HH2 TRP 48 - QG1 VAL 14 lone 1 30 - 4 - HE22 GLN 72 - QG1 VAL 14 lone 1 44 - 2 - HE21 GLN 81 - QG1 VAL 14 lone 0 43 - 1 - Peak 8969 from cnoeabs.peaks (7.84, 0.85, 24.01 ppm; 4.80 A): 9 out of 12 assignments used, quality = 0.93: H THR 37 + QG2 VAL 25 OK 56 90 - 63 - 8971/4.0=18, 6456/2.1=12...(13) H ARG 66 + QD1 LEU 51 OK 33 80 - 41 - 6858/3.9=6, ~1467=6...(10) H ALA 47 + QG2 VAL 25 OK 26 95 - 27 - 8971/4.0=5, 8970/2.1=5...(8) H THR 37 + QD1 LEU 12 OK 25 86 - 29 - 9195=4, 4.6/10289=3...(12) H ARG 66 + QG2 VAL 25 OK 25 99 - 25 - 8970/2.1=7, 8971/4.0=4...(6) H THR 37 + QD1 LEU 51 OK 20 68 - 29 - 3.9/9193=5, 9195=4...(9) H ALA 47 + QD1 LEU 51 OK 13 74 - 18 - ~10904=5, 4.6/8081=5...(4) HE22 GLN 49 + QG2 VAL 25 OK 12 99 - 12 - 8970/2.1=2, 8971/4.0=2, ~9378=2 H ARG 66 + QD1 LEU 12 OK 12 97 - 12 - HE22 GLN 49 - QD1 LEU 12 lone 9 98 - 9 - 9377/3.1=2, ~9376=1 HE22 GLN 49 - QD1 LEU 51 poor 9 81 - 11 - 6574/3.9=4, 5.5/1483=1 H ALA 47 - QD1 LEU 12 lone 9 92 - 10 - 2.9/10905=2, 4.6/8081=1 Peak 8970 from cnoeabs.peaks (7.83, 1.71, 35.27 ppm; 4.88 A): 6 out of 8 assignments used, quality = 0.89: H THR 37 + HB VAL 25 OK 53 97 - 55 - 8267/3.8=20, 6456/2.1=13...(9) H ARG 66 + HB VAL 25 OK 35 100 - 35 - 8971/3.8=5, 6860=4...(14) H ARG 66 + HB3 LYS 88 OK 32 93 - 34 - 9725/1.8=5, 4.6/2055=4...(12) H ALA 47 + HB VAL 25 OK 24 85 - 28 - 8971/3.8=6, ~8312=4...(8) HE22 GLN 49 + HB3 LYS 88 OK 19 93 - 21 - 9381/1.8=3, 9377/3.0=3...(5) HE22 GLN 49 + HB VAL 25 OK 13 100 - 13 - 8971/3.8=2, ~9378=2, 8969/2.1=2 H THR 37 - HB3 LYS 88 lone 7 88 - 8 - 4.1/8263=1 H ALA 47 - HB3 LYS 88 lone 6 75 - 7 - Peak 8972 from cnoeabs.peaks (6.36, 0.20, 23.38 ppm; 5.10 A): 2 out of 2 assignments used, quality = 0.87: QE TYR 39 + QB ALA 24 OK 85 99 - 86 - 2.2/8147=44, 10747=32...(11) HE21 GLN 50 + QB ALA 24 OK 14 98 - 14 - 8963/2.9=4, 1100/9199=3...(6) Peak 8973 from cnoeabs.peaks (9.06, 4.25, 50.30 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.79: H PHE 40 + HA ALA 24 OK 79 100 - 79 - 8145/2.1=43, 9221=19...(12) Peak 8974 from cnoeabs.peaks (9.17, 0.97, 22.57 ppm; 4.35 A): 6 out of 8 assignments used, quality = 0.92: H LEU 12 + QG1 VAL 25 OK 56 99 - 57 - ~10292=10, 4.7/8756=9...(17) H GLN 27 + QG1 VAL 25 OK 51 100 - 51 - 4.7/682=16, 3.6/8960=10...(14) H TRP 16 + QG1 VAL 25 OK 47 100 - 47 - 6159=7, 4.9/8949=6...(14) H TRP 16 + QG1 VAL 14 OK 16 50 - 31 - 4.6/6150=6, 6159=5...(10) H GLN 27 + QG1 VAL 14 OK 11 50 - 21 - 6332/4.0=3, 6155/4.2=3...(6) H LEU 12 + QG1 VAL 14 OK 11 48 - 22 - 4.6/8805=5, 4.7/8074=4...(7) HE1 TRP 80 - QG1 VAL 25 lone 5 75 - 7 - ~10512=1, ~10512=1 HE1 TRP 80 - QG1 VAL 14 lone 2 32 - 5 - 6155/4.2=1 Peak 8975 from cnoeabs.peaks (8.88, 0.97, 22.57 ppm; 4.35 A): 8 out of 12 assignments used, quality = 0.95: H LEU 15 + QG1 VAL 25 OK 52 94 - 55 - 8828/3.2=12, 4.8/8949=6...(17) H LYS 13 + QG1 VAL 25 OK 47 90 - 52 - 10800/3.2=14...(12) H LEU 15 + QG1 VAL 14 OK 43 43 - 100 - 4.2=100 H GLU 101 + QG1 VAL 25 OK 23 91 - 25 - 10188/3.2=7, 8525/2.1=4...(6) H SER 105 + QG1 VAL 25 OK 21 99 - 22 - 8976/4.1=3, 3.9/8953=2...(7) H TRP 80 + QG1 VAL 25 OK 19 100 - 19 - 10318/3.2=3, 10001=2...(4) H LYS 13 + QG1 VAL 14 OK 18 40 - 44 - ~8813=16, 8792/2.1=12...(10) H SER 105 + QG1 VAL 14 OK 12 48 - 26 - 10248/4.0=11, 357/2.1=5...(6) H TRP 80 - QG1 VAL 14 poor 10 49 - 19 - 357/2.1=4, 10001=3...(5) H ALA 64 - QG1 VAL 25 poor 9 82 - 11 - 9689/2.1=2, 8976/4.1=2 H GLU 101 - QG1 VAL 14 lone 3 41 - 8 - 6128/4.0=2, 10203/10710=1 H ALA 64 - QG1 VAL 14 lone 2 36 - 6 - 6128/4.0=4 Peak 8977 from cnoeabs.peaks (7.83, 5.31, 52.61 ppm; 4.52 A): 3 out of 4 assignments used, quality = 0.74: H THR 37 + HA ASP 26 OK 64 96 - 67 - 9179=31, 4.6/8547=20...(12) H ARG 66 + HA ASP 26 OK 18 100 - 18 - 1056/9161=2, 6445/8547=2...(7) HE22 GLN 49 + HA ASP 26 OK 13 100 - 12 - 9139/9132=1, 6445/8547=1 H ALA 47 - HA ASP 26 lone 7 88 - 8 - 2.9/8991=1, ~8983=1 Peak 8978 from cnoeabs.peaks (3.96, 2.32, 43.62 ppm; 3.95 A): 2 out of 8 assignments used, quality = 0.95: HB THR 33 + HB2 ASP 26 OK 78 99 - 79 - 8217=22, 8217/1.8=20...(12) HB THR 33 + HB3 ASP 26 OK 78 99 - 79 - 8217=22, 8217/1.8=20...(12) HA LEU 70 - HB2 ASP 26 OK 18 99 - 18 - 11279/3.0=5, 8980/4.4=4...(6) HA LEU 70 - HB3 ASP 26 OK 18 99 - 18 - 11279/3.0=5, 8980/4.4=4...(6) HA3 GLY 30 - HB2 ASP 26 lone 2 61 - 4 - HA3 GLY 30 - HB3 ASP 26 lone 2 61 - 4 - HA ALA 64 - HB2 ASP 26 lone 1 71 - 1 - HA ALA 64 - HB3 ASP 26 lone 1 71 - 1 - Peak 8985 from cnoeabs.peaks (1.61, 2.33, 43.62 ppm; 4.26 A): 2 out of 28 assignments used, quality = 0.97: HB ILE 11 + HB3 ASP 26 OK 84 95 - 89 - 8059/3.0=15, 8049=14...(30) HB ILE 11 + HB2 ASP 26 OK 83 94 - 88 - 8059/3.0=15, 8049/1.8=13...(30) HB ILE 28 - HB3 ASP 26 OK 39 100 - 39 - 9034/3.0=12, 8984/4.0=6...(11) HB ILE 28 - HB2 ASP 26 OK 39 99 - 39 - 9034/3.0=12, 8984/4.0=6...(11) HB3 LYS 13 - HB3 ASP 26 OK 27 97 - 28 - ~10801=6, 3.0/8790=4...(9) HB3 LYS 13 - HB2 ASP 26 OK 27 96 - 28 - ~10801=6, 3.0/8790=4...(9) HB2 LEU 70 - HB3 ASP 26 OK 18 99 - 19 - ~11279=3, 2.9/8978=3...(8) HB2 LEU 70 - HB2 ASP 26 OK 18 99 - 19 - ~11279=3, 2.9/8978=3...(8) HB2 GLN 50 - HB3 ASP 26 lone 8 99 - 8 - ~11277=2, 1.8/8987=1 HB2 GLN 50 - HB2 ASP 26 lone 8 98 - 8 - ~11277=2, 1.8/8987=1 HB2 LEU 55 - HB3 ASP 26 lone 6 99 - 6 - 11261/4.4=1 HB2 LEU 55 - HB2 ASP 26 lone 6 98 - 6 - 11261/4.4=1 HD2 LYS 31 - HB3 ASP 26 lone 5 99 - 5 - HD3 LYS 31 - HB3 ASP 26 lone 5 99 - 5 - HD2 LYS 58 - HB3 ASP 26 lone 5 100 - 5 - HD2 LYS 58 - HB2 ASP 26 lone 5 99 - 5 - HD2 LYS 31 - HB2 ASP 26 lone 5 98 - 5 - HD3 LYS 31 - HB2 ASP 26 lone 5 98 - 5 - HG13 ILE 67 - HB3 ASP 26 lone 4 96 - 4 - HG13 ILE 67 - HB2 ASP 26 lone 4 95 - 4 - HB2 ARG 66 - HB3 ASP 26 lone 4 85 - 5 - ~8161=1 HB2 ARG 66 - HB2 ASP 26 lone 4 85 - 5 - ~8161=1 HB2 ARG 44 - HB3 ASP 26 lone 3 100 - 3 - HB2 ARG 44 - HB2 ASP 26 lone 3 99 - 3 - HB3 PRO 43 - HB3 ASP 26 lone 2 82 - 2 - HB3 PRO 43 - HB2 ASP 26 lone 2 82 - 2 - QB ALA 62 - HB3 ASP 26 lone 1 61 - 1 - QB ALA 62 - HB2 ASP 26 lone 1 61 - 1 - Peak 8986 from cnoeabs.peaks (1.42, 2.33, 43.62 ppm; 4.48 A): 2 out of 20 assignments used, quality = 0.99: HG13 ILE 11 + HB3 ASP 26 OK 91 100 - 91 - 10287/3.0=15...(28) HG13 ILE 11 + HB2 ASP 26 OK 90 100 - 90 - 10287/3.0=15, ~10286=12...(27) HB2 LEU 36 - HB3 ASP 26 OK 37 68 - 54 - 9154/3.0=11, ~9156=9...(12) HB2 LEU 36 - HB2 ASP 26 OK 36 67 - 54 - 9154/3.0=11, ~9156=9...(12) HG LEU 70 - HB3 ASP 26 OK 16 100 - 16 - 4.3/8978=2, 9106/8218=2...(6) HG LEU 70 - HB2 ASP 26 OK 16 100 - 16 - 4.3/8978=2, 9106/8218=2...(6) QB ALA 47 - HB3 ASP 26 OK 12 100 - 12 - 8306/8051=2, 8983/4.0=2...(4) QB ALA 47 - HB2 ASP 26 OK 12 100 - 12 - 8306/8051=2, 8983/4.0=2...(4) HG2 LYS 31 - HB3 ASP 26 lone 7 100 - 7 - ~11277=1, 8983/4.0=1 HG2 LYS 31 - HB2 ASP 26 lone 7 100 - 7 - ~11277=1, 8983/4.0=1 HB3 LYS 52 - HB3 ASP 26 lone 5 81 - 6 - HB3 LYS 52 - HB2 ASP 26 lone 5 80 - 6 - QB ALA 57 - HB3 ASP 26 lone 3 94 - 3 - QB ALA 57 - HB2 ASP 26 lone 3 93 - 3 - HB ILE 77 - HB3 ASP 26 lone 2 61 - 3 - HB ILE 77 - HB2 ASP 26 lone 2 61 - 3 - HB2 LYS 88 - HB3 ASP 26 lone 2 73 - 2 - HB2 LYS 88 - HB2 ASP 26 lone 2 73 - 2 - QB ALA 3 - HB3 ASP 26 lone 1 61 - 1 - QB ALA 3 - HB2 ASP 26 lone 1 61 - 1 - Peak 8987 from cnoeabs.peaks (1.02, 2.33, 43.62 ppm; 3.80 A): 4 out of 8 assignments used, quality = 1.00: QG2 THR 33 + HB3 ASP 26 OK 76 99 - 77 - 8218=21, 8218/1.8=19...(13) QG2 THR 33 + HB2 ASP 26 OK 76 99 - 77 - 8218=21, 8218/1.8=19...(13) HG12 ILE 11 + HB3 ASP 26 OK 73 88 - 82 - 10286/3.0=11, 8051=10...(29) HG12 ILE 11 + HB2 ASP 26 OK 71 87 - 82 - 10286/3.0=11, 8051=10...(29) QG2 THR 37 - HB3 ASP 26 OK 11 81 - 14 - 8264=4, 8264/1.8=3...(4) QG2 THR 37 - HB2 ASP 26 OK 11 80 - 14 - 8264=4, 8264/1.8=3...(4) HB3 GLN 50 - HB3 ASP 26 lone 9 100 - 8 - 8999/4.4=1, ~11277=1 HB3 GLN 50 - HB2 ASP 26 lone 8 100 - 8 - 8999/4.4=1, ~11277=1 Peak 8988 from cnoeabs.peaks (0.84, 2.33, 43.62 ppm; 3.92 A): 2 out of 32 assignments used, quality = 0.96: QG2 ILE 11 + HB3 ASP 26 OK 82 97 - 84 - 8060/3.0=16, 11205=12...(28) QG2 ILE 11 + HB2 ASP 26 OK 81 96 - 84 - 8060/3.0=16...(28) QG2 VAL 25 - HB3 ASP 26 OK 35 99 - 35 - 4.1/6317=10, ~8960=5...(8) QG2 VAL 25 - HB2 ASP 26 OK 35 98 - 35 - 4.1/6317=10, ~8960=5...(8) QD1 LEU 12 - HB3 ASP 26 OK 20 99 - 20 - 676/4.0=4, 8993/3.0=2...(6) QD1 LEU 12 - HB2 ASP 26 OK 19 99 - 20 - 676/4.0=4, 8993/3.0=2...(6) QD2 LEU 17 - HB2 ASP 26 OK 19 99 - 19 - 8845/4.4=3, 8993/3.0=2...(8) QD2 LEU 17 - HB3 ASP 26 OK 19 100 - 19 - 8845/4.4=3, 8993/3.0=2...(8) QD1 LEU 17 - HB2 ASP 26 OK 16 100 - 16 - 8993/3.0=2, ~11278=2...(7) QD1 LEU 17 - HB3 ASP 26 OK 16 100 - 16 - 8993/3.0=2, ~11278=2...(6) QG2 VAL 102 - HB3 ASP 26 OK 10 100 - 10 - ~9006=2, 8845/4.4=2...(5) QG2 VAL 102 - HB2 ASP 26 OK 10 100 - 10 - ~9006=2, 8845/4.4=2...(5) QD1 LEU 51 - HB3 ASP 26 lone 6 92 - 7 - 676/4.0=1 QD1 LEU 51 - HB2 ASP 26 lone 6 91 - 6 - 676/4.0=1 QD1 LEU 109 - HB3 ASP 26 lone 6 100 - 6 - QD1 LEU 109 - HB2 ASP 26 lone 6 100 - 6 - HG LEU 15 - HB3 ASP 26 lone 4 100 - 4 - 6314/4.0=1 HG LEU 15 - HB2 ASP 26 lone 4 100 - 4 - 6314/4.0=1 QG2 ILE 23 - HB3 ASP 26 lone 4 70 - 5 - ~8063=1, 3.3/8052=1 QG2 ILE 23 - HB2 ASP 26 lone 4 69 - 5 - ~8063=1 QG1 VAL 103 - HB3 ASP 26 lone 3 70 - 4 - HB2 LYS 84 - HB3 ASP 26 lone 3 100 - 3 - QG1 VAL 6 - HB3 ASP 26 lone 3 100 - 3 - HB2 LYS 84 - HB2 ASP 26 lone 3 100 - 3 - QG1 VAL 103 - HB2 ASP 26 lone 3 69 - 4 - QG1 VAL 6 - HB2 ASP 26 lone 3 99 - 3 - QG2 VAL 6 - HB3 ASP 26 lone 3 100 - 3 - QG2 VAL 6 - HB2 ASP 26 lone 3 100 - 3 - HD2 LYS 98 - HB3 ASP 26 lone 2 77 - 3 - HD2 LYS 98 - HB2 ASP 26 lone 2 76 - 3 - QD1 ILE 67 - HB3 ASP 26 lone 1 65 - 2 - QD1 ILE 67 - HB2 ASP 26 lone 1 65 - 2 - Peak 8989 from cnoeabs.peaks (0.76, 2.33, 43.62 ppm; 4.40 A): 4 out of 26 assignments used, quality = 1.00: QD1 ILE 11 + HB3 ASP 26 OK 90 100 - 90 - 8052=13, 8063/3.0=12...(31) QD1 ILE 11 + HB2 ASP 26 OK 89 100 - 89 - 8052/1.8=12, 8063/3.0=12...(31) QD2 LEU 36 + HB3 ASP 26 OK 49 84 - 58 - 9161/3.0=13, 9145/4.0=9...(13) QD2 LEU 36 + HB2 ASP 26 OK 48 83 - 58 - 9161/3.0=13, 9145/4.0=9...(13) QG2 ILE 28 - HB3 ASP 26 OK 36 94 - 39 - ~9034=8, ~9042=5...(12) QG2 ILE 28 - HB2 ASP 26 OK 35 93 - 38 - ~9034=8, ~9042=5...(12) QG2 VAL 69 - HB3 ASP 26 OK 23 96 - 24 - 9802/3.0=8, ~9803=5...(6) QG2 VAL 69 - HB2 ASP 26 OK 23 96 - 24 - 9802/3.0=8, ~9803=5...(6) QG1 VAL 29 - HB3 ASP 26 OK 18 98 - 18 - 9076/8225=3, 9000/4.4=3...(8) QG1 VAL 29 - HB2 ASP 26 OK 17 98 - 18 - 9076/8225=3, 9000/4.4=3...(8) QD1 ILE 23 - HB3 ASP 26 OK 16 99 - 16 - 8063/3.0=3, 192/4.4=2...(6) QD1 ILE 23 - HB2 ASP 26 OK 16 98 - 16 - 8063/3.0=3, 192/4.4=2...(6) QG2 ILE 90 - HB3 ASP 26 OK 13 95 - 14 - ~11277=3, 10322/4.0=1 QG2 ILE 90 - HB2 ASP 26 OK 13 94 - 13 - ~11277=3, 10322/4.0=1 QG2 VAL 29 - HB3 ASP 26 OK 11 59 - 18 - 10344/4.4=6, 8183/4.0=5...(4) QG2 VAL 29 - HB2 ASP 26 OK 11 59 - 18 - 10344/4.4=6, 8183/4.0=5...(4) HB3 LEU 55 - HB3 ASP 26 lone 8 100 - 8 - 9000/4.4=1, 10322/4.0=1 HB3 LEU 55 - HB2 ASP 26 lone 8 100 - 8 - 9000/4.4=1, 10322/4.0=1 QD2 LEU 109 - HB3 ASP 26 lone 7 99 - 7 - ~11275=1 QD2 LEU 109 - HB2 ASP 26 lone 7 98 - 7 - ~11275=1 QG2 ILE 23 - HB3 ASP 26 lone 6 59 - 10 - ~8063=1, 3.3/8052=1...(4) QG2 ILE 23 - HB2 ASP 26 lone 6 59 - 10 - ~8063=1, 3.3/8052=1...(4) HG2 LYS 52 - HB3 ASP 26 lone 6 79 - 7 - 10322/4.0=1 HG2 LYS 52 - HB2 ASP 26 lone 5 78 - 7 - 10322/4.0=1 QD1 ILE 67 - HB3 ASP 26 lone 4 63 - 6 - 9000/4.4=1 QD1 ILE 67 - HB2 ASP 26 lone 4 63 - 6 - 9000/4.4=1 Peak 8990 from cnoeabs.peaks (1.15, 2.33, 43.62 ppm; 5.45 A): 6 out of 22 assignments used, quality = 1.00: QD1 LEU 36 + HB3 ASP 26 OK 80 100 - 80 - 9143/4.0=26, 9159/3.0=18...(16) QD1 LEU 36 + HB2 ASP 26 OK 80 100 - 80 - 9143/4.0=26, 9159/3.0=18...(16) HG2 LYS 13 + HB3 ASP 26 OK 69 100 - 69 - 10801/3.0=17, ~10801=13...(15) HG3 LYS 13 + HB3 ASP 26 OK 69 100 - 69 - 10801/3.0=17, ~10801=13...(15) HG3 LYS 13 + HB2 ASP 26 OK 69 100 - 69 - 10801/3.0=17, ~10801=13...(15) HG2 LYS 13 + HB2 ASP 26 OK 69 100 - 69 - 10801/3.0=17, ~10801=13...(15) HB2 LEU 12 - HB3 ASP 26 OK 23 70 - 33 - ~11278=7, 201/4.4=5...(10) HB2 LEU 12 - HB2 ASP 26 OK 22 69 - 32 - ~11278=7, 201/4.4=5...(9) HB VAL 14 - HB3 ASP 26 OK 13 87 - 15 - ~8085=5, 8998/4.4=2...(6) HB VAL 14 - HB2 ASP 26 OK 13 86 - 15 - ~8085=5, 8998/4.4=2...(5) HD3 LYS 52 - HB3 ASP 26 poor 10 99 - 10 - 8982/4.0=2, 8998/4.4=1 HD3 LYS 52 - HB2 ASP 26 lone 10 98 - 10 - 8982/4.0=2, 8998/4.4=1 HG3 ARG 66 - HB3 ASP 26 lone 9 96 - 9 - 8998/4.4=2, ~8161=2, 8982/4.0=1 HG3 ARG 66 - HB2 ASP 26 lone 9 96 - 9 - 8998/4.4=2, ~8161=2, 8982/4.0=1 HB2 LYS 98 - HB3 ASP 26 lone 6 100 - 6 - 8982/4.0=1 HB2 LYS 98 - HB2 ASP 26 lone 6 100 - 6 - 8982/4.0=1 HG LEU 51 - HB3 ASP 26 lone 5 65 - 7 - ~8993=1, 8998/4.4=1 HG LEU 51 - HB2 ASP 26 lone 5 65 - 7 - ~8993=1, 8998/4.4=1 HD3 LYS 98 - HB3 ASP 26 lone 3 71 - 4 - HD3 LYS 98 - HB2 ASP 26 lone 3 71 - 4 - QG2 THR 5 - HB3 ASP 26 lone 2 98 - 2 - QG2 THR 5 - HB2 ASP 26 lone 2 97 - 2 - Peak 8991 from cnoeabs.peaks (1.45, 5.31, 52.61 ppm; 4.64 A): 4 out of 14 assignments used, quality = 0.99: HB2 LEU 36 + HA ASP 26 OK 89 100 - 89 - 9154=25, 4.0/8547=24...(22) HG13 ILE 11 + HA ASP 26 OK 70 75 - 93 - 1.8/10286=22...(33) HD2 LYS 13 + HA ASP 26 OK 48 85 - 57 - 3.0/10801=14...(14) HD3 LYS 13 + HA ASP 26 OK 48 85 - 57 - 3.0/10801=14...(14) HG LEU 70 - HA ASP 26 OK 19 84 - 22 - 4.3/11279=6, 8983/3.0=2...(5) QB ALA 47 - HA ASP 26 OK 16 84 - 20 - 8306/10286=3, 8983/3.0=2...(4) HG3 LYS 58 - HA ASP 26 OK 13 98 - 14 - 3.0/11275=1, 8997/3.6=1...(5) HB2 LEU 109 - HA ASP 26 OK 12 87 - 14 - 1.8/11275=2, 3.0/11275=2...(4) HG2 LYS 31 - HA ASP 26 poor 9 77 - 11 - 3.0/11277=2, 8983/3.0=1 QB ALA 45 - HA ASP 26 lone 8 96 - 9 - 8997/3.6=2 HB3 LEU 51 - HA ASP 26 poor 8 75 - 10 - 3.1/8993=1, 8997/3.6=1, ~676=1 HB ILE 77 - HA ASP 26 lone 7 99 - 7 - QB ALA 57 - HA ASP 26 lone 6 98 - 6 - HG2 PRO 43 - HA ASP 26 lone 3 82 - 4 - Peak 8992 from cnoeabs.peaks (0.98, 5.31, 52.61 ppm; 4.58 A): 3 out of 7 assignments used, quality = 0.96: QG1 VAL 25 + HA ASP 26 OK 80 99 - 81 - 682/3.0=25, ~6312=15...(24) QG2 THR 33 + HA ASP 26 OK 54 70 - 77 - 2.1/11279=20...(17) HG13 ILE 28 + HA ASP 26 OK 52 79 - 65 - 1.8/9042=14, 3.0/9034=14...(17) QG2 THR 37 - HA ASP 26 OK 42 97 - 44 - 4.1/9179=20, 6315/3.0=5...(10) QG1 VAL 14 - HA ASP 26 OK 14 68 - 21 - 2.1/8085=5, 6315/3.0=4...(5) HB2 LEU 15 - HA ASP 26 OK 13 84 - 16 - 6315/3.0=4, 4.6/687=3 QG2 THR 74 - HA ASP 26 lone 6 91 - 6 - 6315/3.0=1 Peak 8993 from cnoeabs.peaks (0.84, 5.31, 52.61 ppm; 4.77 A): 2 out of 14 assignments used, quality = 0.99: QG2 ILE 11 + HA ASP 26 OK 95 100 - 95 - 8060=27, 2.1/8059=21...(37) QG2 VAL 25 + HA ASP 26 OK 76 100 - 76 - 676/3.0=18, ~6312=17...(13) QD1 LEU 12 - HA ASP 26 OK 43 100 - 43 - 4.7/687=8, 676/3.0=8...(10) QD2 LEU 17 - HA ASP 26 OK 37 100 - 37 - 8845/3.6=5, 4.0/8549=5...(13) QD1 LEU 17 - HA ASP 26 OK 32 99 - 32 - 4.0/8549=5, 3.1/11278=5...(12) QG2 VAL 102 - HA ASP 26 OK 23 100 - 23 - 2.1/9006=6, 8845/3.6=3...(5) QD1 LEU 51 - HA ASP 26 OK 16 98 - 16 - 676/3.0=2, 225/3.6=1 QD1 LEU 109 - HA ASP 26 OK 15 100 - 15 - 2.1/11275=2, 3.1/11275=2...(4) HG LEU 15 - HA ASP 26 OK 12 100 - 12 - 6314/3.0=2, ~6315=2, 3.0/8992=2 QG1 VAL 103 - HA ASP 26 lone 8 84 - 10 - 2.1/11278=2 HB2 LYS 84 - HA ASP 26 lone 7 100 - 7 - HD2 LYS 98 - HA ASP 26 lone 7 90 - 8 - QG1 VAL 6 - HA ASP 26 lone 6 100 - 6 - 2.1/11277=2 QG2 VAL 6 - HA ASP 26 lone 6 100 - 6 - 2.1/11277=2 Peak 9001 from cnoeabs.peaks (2.77, 5.03, 53.30 ppm; 4.15 A): 4 out of 16 assignments used, quality = 0.51: HB2 ASP 18 + HA LEU 17 OK 21 45 - 46 - 495/3.6=13, 8853=11...(8) HB3 ASP 18 + HA LEU 17 OK 19 42 - 46 - 495/3.6=13, 8853=11...(8) HB2 ASP 18 + HA GLN 27 OK 13 90 - 14 - 8853=3, 1.8/8853=3...(6) HB3 ASP 18 + HA GLN 27 OK 12 85 - 14 - 8853=3, 1.8/8853=3...(6) HD2 ARG 66 - HA GLN 27 lone 7 82 - 9 - 2078/3.6=2 HB2 ASN 108 - HA LEU 17 lone 5 54 - 10 - 10734/4.0=2, 10734/4.0=2 HE3 LYS 84 - HA LEU 17 poor 4 36 - 12 - ~462=2, ~6186=1, 1.8/11235=1 HG2 GLN 81 - HA LEU 17 lone 4 53 - 8 - 10601/3.0=2, 3.5/9015=1 HB2 TRP 48 - HA GLN 27 lone 4 96 - 4 - 8626/5.8=2, 4.2/10324=1 HG2 GLN 81 - HA GLN 27 lone 4 99 - 4 - 3.5/9015=1 HE3 LYS 52 - HA GLN 27 lone 3 65 - 5 - HB2 TRP 48 - HA LEU 17 lone 2 50 - 5 - 8629/3.6=2 HE3 LYS 52 - HA LEU 17 lone 2 30 - 8 - ~9430=1 HE3 LYS 84 - HA GLN 27 lone 2 77 - 2 - HD2 ARG 66 - HA LEU 17 lone 1 40 - 4 - HB2 ASN 108 - HA GLN 27 lone 1 99 - 1 - Peak 9003 from cnoeabs.peaks (5.33, 5.03, 53.30 ppm; 3.60 A): 4 out of 8 assignments used, quality = 0.94: HA ASP 26 + HA GLN 27 OK 73 98 - 75 - 6322/2.9=22, 8549=18...(27) HA PHE 10 + HA GLN 27 OK 69 100 - 69 - 8045=23, 8176/3.6=13...(17) HA ASP 26 + HA LEU 17 OK 14 52 - 27 - 8549=6, 3.6/6325=3...(9) HA PHE 10 + HA LEU 17 OK 11 55 - 20 - 8045=5, 3.6/8065=4...(4) HA VAL 14 - HA GLN 27 lone 5 61 - 8 - 3.0/706=1, ~6332=1, 10848/3.6=1 HG1 THR 37 - HA GLN 27 lone 5 65 - 8 - 4.7/8268=4, ~8999=1 HG1 THR 37 - HA LEU 17 lone 1 30 - 3 - 4.7/8268=2 HA VAL 14 - HA LEU 17 lone 1 28 - 3 - Peak 9004 from cnoeabs.peaks (5.32, 1.98, 31.64 ppm; 3.99 A): 5 out of 10 assignments used, quality = 0.99: HA ASP 26 + HB3 GLN 27 OK 63 99 - 63 - 6322/4.0=19, 9003/3.0=13...(13) HA ASP 26 + HB2 GLN 27 OK 62 99 - 63 - 6322/4.0=19, 9003/3.0=13...(13) HA PHE 10 + HB VAL 69 OK 62 79 - 78 - 9803/2.1=30, 9802/2.1=16...(22) HA PHE 10 + HB3 GLN 27 OK 61 100 - 61 - 8045/3.0=16, 8176/4.6=12...(14) HA PHE 10 + HB2 GLN 27 OK 61 100 - 61 - 8045/3.0=16, 8176/4.6=12...(14) HA ASP 26 - HB VAL 69 OK 19 77 - 25 - 9803/2.1=9, 9802/2.1=7...(6) HA PHE 10 - HB2 LYS 31 lone 9 90 - 10 - HA ASP 26 - HB2 LYS 31 lone 8 87 - 9 - HA PHE 10 - HB3 PRO 100 lone 5 62 - 8 - HA ASP 26 - HB3 PRO 100 lone 3 60 - 5 - Peak 9005 from cnoeabs.peaks (5.33, 2.07, 33.17 ppm; 4.81 A): 2 out of 4 assignments used, quality = 0.88: HA ASP 26 + HG2 GLN 27 OK 66 98 - 67 - 3.6/725=21, 9003/3.9=15...(15) HA PHE 10 + HG2 GLN 27 OK 65 100 - 65 - 8045/3.9=17...(16) HA VAL 14 - HG2 GLN 27 poor 8 61 - 14 - 3.0/10327=3, 3.0/733=3...(4) HG1 THR 37 - HG2 GLN 27 lone 4 65 - 6 - ~11168=1, ~9192=1, 9003/3.9=1 Peak 9006 from cnoeabs.peaks (5.30, 2.18, 33.17 ppm; 4.69 A): 4 out of 4 assignments used, quality = 0.90: HA ASP 26 + HG3 GLN 27 OK 67 99 - 67 - 6322/4.9=20, 9005/1.8=14...(15) HA PHE 10 + HG3 GLN 27 OK 53 96 - 56 - 8045/3.9=16, 9005/1.8=14...(13) HA ASP 26 + HB VAL 102 OK 24 98 - 24 - 3.6/734=5, 11276=3...(7) HA PHE 10 + HB VAL 102 OK 12 94 - 13 - 3.6/9019=2, 8176/742=2 Peak 9007 from cnoeabs.peaks (3.05, 2.18, 33.17 ppm; 5.38 A): 4 out of 6 assignments used, quality = 0.80: HB2 PHE 99 + HB VAL 102 OK 57 73 - 78 - 10214/4.0=18, ~10216=15...(15) HB3 HIS 7 + HB VAL 102 OK 34 98 - 34 - 10214/4.0=10, 8681/2.1=7...(7) HB2 PHE 99 + HG3 GLN 27 OK 16 75 - 21 - ~9011=4, 1.8/10163=3...(7) HB3 PHE 41 + HB VAL 102 OK 15 85 - 17 - 10214/4.0=5, 10712/2.1=2...(6) HB3 PHE 41 - HG3 GLN 27 lone 5 87 - 5 - 9229/3.9=2 HB3 HIS 7 - HG3 GLN 27 lone 3 99 - 3 - Peak 9008 from cnoeabs.peaks (3.66, 2.07, 33.17 ppm; 5.76 A): 4 out of 10 assignments used, quality = 0.98: HB3 SER 34 + HG2 GLN 27 OK 82 100 - 83 - 9115/4.9=18, 4.0/9018=14...(19) HA GLU 63 + HG2 GLN 27 OK 52 95 - 55 - 11135/3.5=5, 1957=4...(23) HD2 PRO 35 + HG2 GLN 27 OK 49 59 - 82 - 3.6/726=13, 4.8/9018=13...(24) HB3 SER 9 + HG2 GLN 27 OK 45 99 - 45 - 10939/3.5=12, 4.0/733=9...(13) HB2 SER 9 - HG2 GLN 27 OK 44 99 - 45 - 10939/3.5=12, 4.0/733=9...(12) HD3 PRO 100 - HG2 GLN 27 OK 37 75 - 50 - 10177/3.5=14...(20) HB3 PHE 79 - HG2 GLN 27 OK 15 99 - 15 - 5.8/9011=3, 11135/3.5=2...(6) HA2 GLY 97 - HG2 GLN 27 lone 10 99 - 10 - ~7236=1 HA GLN 96 - HG2 GLN 27 poor 8 59 - 13 - 10696/3.5=3, 4.2/730=1, ~2646=1 HA LEU 83 - HG2 GLN 27 lone 5 77 - 6 - Peak 9009 from cnoeabs.peaks (7.25, 1.97, 31.64 ppm; 4.16 A): 4 out of 45 assignments used, quality = 0.94: QE PHE 10 + HB2 GLN 27 OK 61 100 - 61 - 9011/3.0=10...(20) QE PHE 10 + HB3 GLN 27 OK 61 100 - 61 - 9011/3.0=10...(20) H PHE 99 + HB3 PRO 100 OK 44 59 - 74 - ~3807=14, ~2777=14...(15) QE PHE 10 + HB VAL 69 OK 35 80 - 44 - ~8459=8, ~9793=6...(13) HH2 TRP 60 - HB2 GLN 27 OK 33 100 - 33 - 10832/4.5=9, 9011/3.0=6...(10) HH2 TRP 60 - HB3 GLN 27 OK 33 100 - 33 - 10832/4.5=9, 9011/3.0=6...(10) H PHE 99 - HB3 GLN 27 OK 21 100 - 21 - 9011/3.0=4, 10324/3.0=3...(10) H PHE 99 - HB2 GLN 27 OK 21 100 - 21 - 9011/3.0=4, 10324/3.0=3...(10) HZ3 TRP 60 - HB2 GLN 27 OK 18 70 - 27 - 10812/4.5=7, 10811/4.5=7...(8) HZ3 TRP 60 - HB3 GLN 27 OK 18 69 - 27 - 10812/4.5=7, 10811/4.5=7...(8) HZ PHE 79 - HB2 GLN 27 OK 15 100 - 14 - 9011/3.0=3, 10812/4.5=2...(4) HZ PHE 79 - HB3 GLN 27 OK 15 100 - 14 - 9011/3.0=3, 10812/4.5=2...(4) QE PHE 10 - HB3 PRO 100 OK 10 59 - 17 - 11140/3.0=3, ~10876=1...(6) HE3 TRP 48 - HB VAL 69 poor 9 71 - 13 - ~8460=3, ~9798=3...(6) H PHE 99 - HB VAL 69 poor 9 80 - 11 - ~10160=2, ~9805=1...(5) HH2 TRP 60 - HB2 LYS 31 lone 8 89 - 9 - ~9605=2, ~9605=2...(4) HE3 TRP 48 - HB2 GLN 27 lone 7 94 - 8 - 9011/3.0=2, 10324/3.0=1 HE3 TRP 48 - HB3 GLN 27 lone 7 94 - 8 - 9011/3.0=2, 10324/3.0=1 QE PHE 10 - HB2 LYS 31 lone 6 89 - 7 - HH2 TRP 60 - HB VAL 69 lone 6 80 - 8 - 9609/2.1=2 HE22 GLN 86 - HB2 LYS 31 lone 5 80 - 6 - 7515/3.0=2 HZ PHE 79 - HB VAL 69 lone 3 80 - 4 - 3.8/2176=1 HE22 GLN 86 - HB2 GLN 27 lone 3 94 - 3 - HE22 GLN 86 - HB3 GLN 27 lone 3 94 - 3 - H PHE 99 - HB2 LYS 31 lone 3 89 - 3 - HE3 TRP 48 - HB2 LYS 31 lone 3 80 - 4 - HZ3 TRP 60 - HB VAL 69 lone 3 49 - 6 - ~9609=1 HZ PHE 79 - HB3 PRO 100 lone 3 58 - 5 - HZ3 TRP 80 - HB2 GLN 27 lone 2 61 - 4 - HZ3 TRP 80 - HB3 GLN 27 lone 2 61 - 4 - HH2 TRP 42 - HB2 GLN 27 lone 2 90 - 2 - HH2 TRP 42 - HB3 GLN 27 lone 2 89 - 2 - HH2 TRP 42 - HB VAL 69 lone 2 66 - 3 - 11059/4.4=1 HZ3 TRP 60 - HB2 LYS 31 lone 2 56 - 3 - HH2 TRP 60 - HB3 PRO 100 lone 2 59 - 3 - HE22 GLN 86 - HB VAL 69 lone 1 71 - 2 - HZ PHE 79 - HB2 LYS 31 lone 1 89 - 1 - HE22 GLN 86 - HB3 PRO 100 lone 1 51 - 2 - HH2 TRP 42 - HB3 PRO 100 lone 1 47 - 2 - HZ3 TRP 80 - HB VAL 69 lone 1 42 - 3 - HE3 TRP 48 - HB3 PRO 100 lone 1 51 - 2 - HZ3 TRP 80 - HB3 PRO 100 lone 1 29 - 4 - HZ3 TRP 60 - HB3 PRO 100 lone 1 34 - 3 - HH2 TRP 42 - HB2 LYS 31 lone 1 75 - 1 - HZ3 TRP 80 - HB2 LYS 31 lone 1 49 - 1 - Peak 9011 from cnoeabs.peaks (7.26, 2.07, 33.17 ppm; 4.49 A): 4 out of 8 assignments used, quality = 0.83: QE PHE 10 + HG2 GLN 27 OK 59 99 - 60 - 2.2/11088=15, 10929=11...(16) HH2 TRP 60 + HG2 GLN 27 OK 35 100 - 35 - 10832/3.5=12...(9) H PHE 99 + HG2 GLN 27 OK 23 100 - 23 - 10811/3.5=3, 10812/3.5=3...(10) HZ PHE 79 + HG2 GLN 27 OK 17 98 - 17 - 10812/3.5=3, 10811/3.5=2...(9) HE3 TRP 48 - HG2 GLN 27 lone 9 99 - 9 - 5.1/732=2, 10812/3.5=2 HE3 TRP 60 - HG2 GLN 27 lone 4 59 - 7 - ~11089=4, 9012/1.8=1 HE22 GLN 86 - HG2 GLN 27 lone 4 99 - 4 - HH2 TRP 42 - HG2 GLN 27 lone 2 96 - 2 - Peak 9012 from cnoeabs.peaks (7.28, 2.18, 33.17 ppm; 3.92 A): 9 out of 26 assignments used, quality = 0.94: QD PHE 99 + HB VAL 102 OK 47 85 - 55 - 10916/2.1=10, 2.7/9007=8...(17) QE PHE 104 + HB VAL 102 OK 37 68 - 55 - ~10925=11, ~10923=11...(13) H PHE 99 + HB VAL 102 OK 36 90 - 40 - 3.3/9007=8, ~10216=6...(12) QE PHE 10 + HG3 GLN 27 OK 33 82 - 41 - 9011/1.8=10, ~11088=8...(12) HH2 TRP 60 + HG3 GLN 27 OK 27 93 - 30 - 10832/3.5=8, 9011/1.8=6...(9) H PHE 99 + HG3 GLN 27 OK 17 92 - 18 - 9011/1.8=4, 3.3/9007=2...(8) QD PHE 99 + HG3 GLN 27 OK 13 87 - 15 - ~11088=3, 2.7/9007=2...(5) H ASN 20 + HB VAL 102 OK 13 68 - 19 - 8116/2.1=3, 6241=3...(8) HE3 TRP 60 + HG3 GLN 27 OK 10 88 - 12 - 2.5/11089=5, ~11090=4 HZ PHE 79 - HG3 GLN 27 poor 9 81 - 11 - 9011/1.8=3, 10812/3.5=1...(5) QE PHE 79 - HG3 GLN 27 lone 8 79 - 10 - ~9011=2, ~11090=1...(4) QE PHE 104 - HG3 GLN 27 poor 8 70 - 11 - 2.2/740=3, ~731=3, 5723/3.5=1 HE3 TRP 80 - HB VAL 102 lone 7 85 - 9 - ~10829=2, 2.5/11089=1...(5) QE PHE 10 - HB VAL 102 lone 7 80 - 8 - HE3 TRP 48 - HG3 GLN 27 lone 6 100 - 6 - 9011/1.8=2, 5.1/741=1 HE3 TRP 60 - HB VAL 102 lone 6 86 - 7 - 2.5/11089=1, ~10829=1 HH2 TRP 60 - HB VAL 102 lone 6 91 - 7 - 2.4/11089=1, ~10829=1 QE PHE 79 - HB VAL 102 lone 6 77 - 7 - 8585/2.1=2, 8844/2.1=1 HZ PHE 79 - HB VAL 102 lone 6 79 - 7 - ~8585=1 H ASN 20 - HG3 GLN 27 lone 4 70 - 6 - HE3 TRP 48 - HB VAL 102 lone 4 99 - 4 - HE22 GLN 86 - HG3 GLN 27 lone 3 100 - 3 - HE3 TRP 80 - HG3 GLN 27 lone 3 87 - 3 - HH2 TRP 42 - HB VAL 102 lone 3 99 - 3 - HE22 GLN 86 - HB VAL 102 lone 2 99 - 2 - HH2 TRP 42 - HG3 GLN 27 lone 2 100 - 2 - Peak 9015 from cnoeabs.peaks (7.04, 5.03, 53.30 ppm; 3.75 A): 3 out of 16 assignments used, quality = 0.67: QD PHE 10 + HA GLN 27 OK 57 100 - 57 - 10284=12, 3.7/8045=12...(16) QE PHE 40 + HA GLN 27 OK 15 87 - 17 - 2.2/5555=3, 9030/3.6=2...(5) QE PHE 99 + HA GLN 27 OK 12 100 - 12 - 11088/3.9=2, 9030/3.6=2 QD PHE 10 - HA LEU 17 poor 10 56 - 18 - 4.5/8065=3, 10284=3...(8) HD21 ASN 68 - HA GLN 27 lone 9 98 - 9 - 9030/3.6=2, 8446/8686=1 QE PHE 99 - HA LEU 17 poor 8 55 - 14 - ~8541=3, 10397/3.0=2...(8) HE22 GLN 72 - HA GLN 27 lone 7 93 - 8 - 9030/3.6=1, 7016/3.0=1 QE PHE 40 - HA LEU 17 poor 7 43 - 16 - 2.2/5555=3, 4.4/1133=2...(9) HE21 GLN 81 - HA LEU 17 poor 7 50 - 13 - ~8541=2, 10979/4.0=2...(6) H LYS 58 - HA GLN 27 lone 6 75 - 8 - 9030/3.6=1, 8241/9158=1 HE21 GLN 81 - HA GLN 27 lone 6 96 - 6 - HH2 TRP 48 - HA GLN 27 lone 3 68 - 5 - HD21 ASN 68 - HA LEU 17 lone 3 52 - 6 - 9784/3.0=2, ~9785=1, 9770/4.3=1 HE22 GLN 72 - HA LEU 17 lone 2 47 - 5 - 9886/4.0=1, 9870/4.0=1 HH2 TRP 48 - HA LEU 17 lone 2 31 - 7 - H LYS 58 - HA LEU 17 lone 1 35 - 4 - Peak 9016 from cnoeabs.peaks (9.00, 5.03, 53.30 ppm; 3.84 A): 4 out of 6 assignments used, quality = 0.91: H ASP 26 + HA GLN 27 OK 62 100 - 62 - 6321/2.9=14, 3.0/9003=13...(18) H SER 34 + HA GLN 27 OK 51 97 - 53 - 8228/2.9=18, 9020/3.6=7...(11) H ILE 11 + HA GLN 27 OK 46 77 - 60 - 8065=17, 3.6/8045=13...(16) H ASP 26 + HA LEU 17 OK 11 56 - 19 - 3.0/8549=4, 4.7/6325=2...(8) H ILE 11 - HA LEU 17 poor 10 36 - 27 - 8065=7, ~8760=3...(11) H SER 34 - HA LEU 17 lone 5 51 - 9 - 4.8/961=1, 4.8/969=1, 8216/3.0=1 Peak 9017 from cnoeabs.peaks (8.99, 1.98, 31.64 ppm; 4.39 A): 6 out of 15 assignments used, quality = 0.99: H ASP 26 + HB3 GLN 27 OK 64 97 - 66 - 6321/4.0=13, 9016/3.0=12...(15) H ASP 26 + HB2 GLN 27 OK 64 97 - 66 - 6321/4.0=13, 9016/3.0=12...(15) H SER 34 + HB3 GLN 27 OK 51 84 - 62 - 8228/4.0=15, 9120=11...(12) H SER 34 + HB2 GLN 27 OK 51 84 - 62 - 8228/4.0=15, 9120=11...(12) H ILE 11 + HB3 GLN 27 OK 46 94 - 49 - 8065/3.0=15, 6093/4.0=10...(10) H ILE 11 + HB2 GLN 27 OK 46 94 - 49 - 8065/3.0=15, 6093/4.0=10...(10) H ILE 11 - HB VAL 69 OK 33 70 - 48 - 9796/2.1=11, ~9800=8...(12) H ASP 26 - HB VAL 69 OK 17 74 - 24 - ~9802=5, ~9803=5...(7) H ILE 11 - HB2 LYS 31 OK 10 80 - 13 - 6091/3.0=2, 6088/3.6=1...(4) H ASP 26 - HB2 LYS 31 poor 10 84 - 11 - 8983/3.0=1, 3.0/11277=1 H SER 34 - HB VAL 69 poor 7 60 - 11 - 9120=2, 9081/4.4=2, 4.1/11168=2 H SER 34 - HB3 PRO 100 poor 6 45 - 14 - 8216/1.8=2, 9120=2...(7) H ASP 26 - HB3 PRO 100 poor 6 57 - 10 - 8976/3.9=4, 4.1/8952=1 H SER 34 - HB2 LYS 31 lone 4 70 - 5 - H ILE 11 - HB3 PRO 100 lone 3 54 - 6 - Peak 9018 from cnoeabs.peaks (9.01, 2.07, 33.17 ppm; 5.22 A): 3 out of 3 assignments used, quality = 0.95: H SER 34 + HG2 GLN 27 OK 75 100 - 76 - 8228/4.9=20, 10349=14...(16) H ASP 26 + HG2 GLN 27 OK 70 100 - 71 - 4.7/725=20, 3.0/9005=17...(16) H ILE 11 + HG2 GLN 27 OK 36 63 - 58 - 3.6/9005=16...(11) Peak 9019 from cnoeabs.peaks (8.98, 2.18, 33.17 ppm; 5.07 A): 6 out of 6 assignments used, quality = 0.95: H ASP 26 + HG3 GLN 27 OK 59 95 - 63 - 3.0/9006=16, 6321/4.9=13...(12) H SER 34 + HG3 GLN 27 OK 51 79 - 65 - 8228/4.9=15, 9018/1.8=12...(15) H ILE 11 + HG3 GLN 27 OK 50 96 - 52 - 8065/3.9=16, 3.6/9006=11...(11) H ASP 26 + HB VAL 102 OK 22 93 - 24 - 3.0/9006=6, 4.7/734=5...(5) H ILE 11 + HB VAL 102 OK 19 95 - 21 - 3.6/9006=3, 4.7/734=3...(7) H SER 34 + HB VAL 102 OK 15 77 - 20 - 8220/3.0=3, 9119=3...(7) Peak 9021 from cnoeabs.peaks (8.98, 1.27, 27.47 ppm; 4.83 A): 3 out of 3 assignments used, quality = 0.97: H ILE 11 + HG12 ILE 28 OK 80 96 - 83 - 4.0/8053=17, 3.6/9042=16...(21) H ASP 26 + HG12 ILE 28 OK 67 95 - 70 - 9025/1.8=14, 3.0/9042=13...(20) H SER 34 + HG12 ILE 28 OK 52 79 - 67 - 4.1/9105=25, 3.6/9041=21...(11) Peak 9023 from cnoeabs.peaks (9.00, 4.25, 61.29 ppm; 3.97 A): 5 out of 6 assignments used, quality = 0.94: H SER 34 + HA ILE 28 OK 68 99 - 69 - 8220=20, 3.6/10709=18...(12) H ASP 26 + HA ILE 28 OK 58 100 - 58 - 9020/3.0=10, 9080/3.6=8...(17) H ILE 11 + HA ILE 28 OK 39 70 - 56 - 9020/3.0=10, 4.0/8061=7...(16) H SER 34 + HA VAL 102 OK 16 78 - 20 - 8220=5, 3.6/10709=3...(7) H ASP 26 + HA VAL 102 OK 16 81 - 19 - 4.6/6303=2, 4.7/9024=2...(5) H ILE 11 - HA VAL 102 poor 8 50 - 16 - 4.0/8061=3, 4.7/8067=2...(4) Peak 9024 from cnoeabs.peaks (9.18, 4.25, 61.29 ppm; 4.97 A): 5 out of 8 assignments used, quality = 0.93: H GLN 27 + HA ILE 28 OK 70 100 - 70 - 6350/3.0=21, ~6351=17...(13) H LEU 12 + HA ILE 28 OK 49 93 - 53 - 8067=11, 6350/3.0=10...(14) H LEU 12 + HA VAL 102 OK 28 71 - 40 - 8067=7, 3.9/11269=6...(11) H GLN 27 + HA VAL 102 OK 25 81 - 31 - 734/3.0=7, 4.5/6358=4...(10) H TRP 16 + HA ILE 28 OK 19 100 - 19 - 6350/3.0=5, 6159/3.9=3...(4) H TRP 16 - HA VAL 102 poor 10 81 - 12 - 8845/3.2=3, 734/3.0=2 HE1 TRP 80 - HA ILE 28 lone 9 88 - 10 - 10520/4.1=3, 10520/749=2 HE1 TRP 80 - HA VAL 102 lone 2 66 - 4 - Peak 9025 from cnoeabs.peaks (8.99, 0.95, 27.47 ppm; 4.93 A): 3 out of 3 assignments used, quality = 0.96: H ILE 11 + HG13 ILE 28 OK 75 94 - 80 - 9021/1.8=17, 8182/2.1=15...(19) H ASP 26 + HG13 ILE 28 OK 71 97 - 73 - 9021/1.8=14, 8182/2.1=12...(19) H SER 34 + HG13 ILE 28 OK 48 84 - 57 - 3.6/9044=21, 8220/3.9=12...(9) Peak 9031 from cnoeabs.peaks (4.47, 1.62, 37.39 ppm; 3.68 A): 3 out of 10 assignments used, quality = 0.90: HA SER 9 + HB ILE 28 OK 74 100 - 74 - 8704=13, 3.0/8171=10...(28) HA VAL 21 + HB ILE 28 OK 50 87 - 58 - 3.2/757=8, 8704=7...(24) HA2 GLY 32 + HB ILE 28 OK 20 93 - 21 - 9070/4.5=5, ~10336=3...(9) HA ASN 68 - HB ILE 28 poor 7 59 - 12 - 9035/3.9=2, 3.0/6898=2...(6) HA PRO 100 - HB ILE 28 lone 5 77 - 7 - 9035/3.9=1 HA SER 107 - HB ILE 28 lone 5 99 - 5 - 8704=1 HA LYS 88 - HB ILE 28 lone 5 81 - 6 - HA SER 4 - HB ILE 28 lone 3 91 - 3 - HA GLN 19 - HB ILE 28 lone 2 84 - 3 - HA GLN 89 - HB ILE 28 lone 2 71 - 3 - Peak 9032 from cnoeabs.peaks (5.03, 1.62, 37.39 ppm; 4.10 A): 4 out of 4 assignments used, quality = 0.79: HA GLN 27 + HB ILE 28 OK 56 100 - 56 - 6351/3.9=21, 9040/3.0=14...(12) HA PHE 40 + HB ILE 28 OK 30 100 - 30 - 9040/3.0=7, 9043/3.0=7...(11) HA PRO 35 + HB ILE 28 OK 21 94 - 23 - 6351/3.9=6, 9040/3.0=5...(5) HA LEU 17 + HB ILE 28 OK 11 85 - 13 - 9040/3.0=3, 6351/3.9=2 Peak 9033 from cnoeabs.peaks (5.24, 1.62, 37.39 ppm; 4.83 A): 2 out of 2 assignments used, quality = 0.96: HA THR 33 + HB ILE 28 OK 91 98 - 93 - 10709/3.0=25...(23) HA PHE 104 + HB ILE 28 OK 52 99 - 52 - 9041/3.0=12, 9044/3.0=11...(9) Peak 9034 from cnoeabs.peaks (5.32, 1.62, 37.39 ppm; 4.73 A): 2 out of 2 assignments used, quality = 0.97: HA PHE 10 + HB ILE 28 OK 89 100 - 89 - 8176/3.9=20, 9042/3.0=16...(34) HA ASP 26 + HB ILE 28 OK 71 100 - 71 - 8176/3.9=16, 9042/3.0=12...(24) Peak 9036 from cnoeabs.peaks (4.47, 0.78, 17.00 ppm; 3.94 A): 4 out of 36 assignments used, quality = 0.93: HA SER 9 + QG2 ILE 28 OK 76 100 - 76 - 9031/2.1=16, 8173/3.2=11...(27) HA VAL 21 + QG2 ILE 28 OK 49 81 - 61 - 9031/2.1=11, 3.2/8141=9...(20) HA LYS 88 + QG2 ILE 23 OK 25 74 - 34 - 3.9/10076=5, 3.0/10336=3...(15) HA2 GLY 32 + QG2 ILE 28 OK 23 88 - 26 - 9070/4.1=6, 3.0/10336=6...(8) HA VAL 21 - QG2 ILE 90 OK 17 79 - 21 - 3.2/8141=3, ~10933=2...(7) HA SER 9 - QG2 ILE 90 OK 14 99 - 14 - 8706/3.2=2, 3.6/766=2...(4) HA ASN 68 - QG2 ILE 28 OK 14 68 - 21 - 3.0/6899=3, 10471/4.1=2...(10) HA GLN 89 - QG2 ILE 90 OK 13 78 - 16 - 3.6/3549=7, ~9486=1, 3493/3.2=1 HA LYS 88 - QG2 ILE 28 poor 10 87 - 11 - 3.0/10336=1, 9031/2.1=1 HA LYS 88 - QG2 ILE 90 lone 8 86 - 10 - 7602/4.0=3, 3.9/10076=1 HA PRO 100 - QG2 ILE 28 lone 7 84 - 8 - 9035/4.0=1, 9031/2.1=1 HA VAL 21 - QG2 ILE 23 poor 7 67 - 10 - ~11194=2, 3.2/8141=2...(4) HA ASN 68 - QG2 ILE 23 poor 6 56 - 11 - 3.0/6899=2, 2147/4.4=1...(4) HA SER 9 - QG2 ILE 23 lone 6 90 - 7 - HA GLN 89 - QG2 ILE 23 lone 6 66 - 10 - 3.6/7611=2 HA PRO 100 - QG2 ILE 90 lone 6 83 - 7 - HA SER 107 - QG2 ILE 28 lone 6 100 - 6 - 9031/2.1=1 HA2 GLY 32 - QG2 ILE 90 lone 6 87 - 7 - 3.0/10336=2 HA ASN 68 - QG2 ILE 90 lone 5 66 - 8 - 3.6/6932=2 HA2 GLY 32 - QG2 ILE 23 lone 5 75 - 7 - 3.0/10336=2 HA ALA 45 - QG2 ILE 28 lone 5 61 - 8 - ~8295=2, ~8293=1, 1317/4.0=1 HA GLN 89 - QG2 ILE 28 lone 4 79 - 5 - 3.6/7611=2 HA GLN 19 - QG2 ILE 90 lone 4 88 - 5 - HA SER 4 - QG2 ILE 28 lone 4 95 - 4 - HA GLN 19 - QG2 ILE 28 lone 3 90 - 4 - HA TRP 60 - QG2 ILE 28 lone 2 65 - 4 - HA TRP 60 - QG2 ILE 90 lone 2 64 - 4 - HA TRP 60 - QG2 ILE 23 lone 2 54 - 4 - HA SER 107 - QG2 ILE 90 lone 2 99 - 2 - HA GLN 19 - QG2 ILE 23 lone 2 76 - 2 - HA PRO 100 - QG2 ILE 23 lone 1 71 - 2 - HA SER 4 - QG2 ILE 90 lone 1 94 - 1 - HA SER 107 - QG2 ILE 23 lone 1 89 - 1 - HA SER 4 - QG2 ILE 23 lone 1 82 - 1 - HA ALA 45 - QG2 ILE 90 lone 1 60 - 1 - HA ALA 45 - QG2 ILE 23 lone 1 50 - 2 - Peak 9039 from cnoeabs.peaks (4.47, 1.27, 27.47 ppm; 4.96 A): 2 out of 10 assignments used, quality = 0.96: HA SER 9 + HG12 ILE 28 OK 89 100 - 89 - 9031/3.0=18, 8173/2.1=17...(29) HA VAL 21 + HG12 ILE 28 OK 69 87 - 80 - 8173/2.1=13, 9031/3.0=13...(23) HA2 GLY 32 - HG12 ILE 28 OK 29 93 - 31 - 9097/9105=8, 9031/3.0=5...(9) HA ASN 68 - HG12 ILE 28 OK 10 59 - 18 - 3.0/6897=4, 9035/4.8=2...(6) HA LYS 88 - HG12 ILE 28 lone 8 81 - 10 - 9031/3.0=1, 9036/3.2=1, ~10336=1 HA PRO 100 - HG12 ILE 28 lone 8 77 - 10 - 9035/4.8=2, 9031/3.0=1 HA SER 107 - HG12 ILE 28 lone 7 99 - 7 - 9031/3.0=1, 8173/2.1=1 HA SER 4 - HG12 ILE 28 lone 5 91 - 5 - HA GLN 19 - HG12 ILE 28 lone 4 84 - 5 - HA GLN 89 - HG12 ILE 28 lone 3 71 - 4 - Peak 9040 from cnoeabs.peaks (5.03, 1.27, 27.47 ppm; 4.22 A): 4 out of 4 assignments used, quality = 0.75: HA GLN 27 + HG12 ILE 28 OK 52 100 - 53 - 6351/4.8=17, 9043/1.8=16...(10) HA PHE 40 + HG12 ILE 28 OK 27 100 - 27 - 9043/1.8=9, 9032/3.0=8...(7) HA PRO 35 + HG12 ILE 28 OK 21 94 - 22 - 9043/1.8=6, 9032/3.0=6...(5) HA LEU 17 + HG12 ILE 28 OK 11 85 - 12 - 9043/1.8=3, 9032/3.0=3 Peak 9041 from cnoeabs.peaks (5.25, 1.27, 27.47 ppm; 4.46 A): 2 out of 2 assignments used, quality = 0.95: HA THR 33 + HG12 ILE 28 OK 89 100 - 89 - 3.2/9105=27, 9044/1.8=24...(17) HA PHE 104 + HG12 ILE 28 OK 49 100 - 49 - 9044/1.8=14, 9033/3.0=10...(9) Peak 9042 from cnoeabs.peaks (5.33, 1.27, 27.47 ppm; 4.53 A): 2 out of 4 assignments used, quality = 0.96: HA PHE 10 + HG12 ILE 28 OK 88 100 - 88 - 9034/3.0=16, 8717/2.1=15...(32) HA ASP 26 + HG12 ILE 28 OK 65 96 - 68 - 9034/3.0=13, 8176/4.8=11...(22) HA VAL 14 - HG12 ILE 28 OK 24 65 - 37 - 3.0/767=5, 9047/2.1=4...(17) HG1 THR 37 - HG12 ILE 28 lone 4 70 - 5 - ~9046=1 Peak 9043 from cnoeabs.peaks (5.02, 0.95, 27.47 ppm; 4.53 A): 4 out of 4 assignments used, quality = 0.80: HA GLN 27 + HG13 ILE 28 OK 58 100 - 58 - 9040/1.8=20, 6351/4.8=19...(9) HA PHE 40 + HG13 ILE 28 OK 31 100 - 31 - 9040/1.8=10, 9032/3.0=9...(7) HA PRO 35 + HG13 ILE 28 OK 21 85 - 25 - 9040/1.8=8, 9032/3.0=6...(5) HA LEU 17 + HG13 ILE 28 OK 11 73 - 15 - 9040/1.8=4, 9032/3.0=3 Peak 9044 from cnoeabs.peaks (5.26, 0.95, 27.47 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.94: HA THR 33 + HG13 ILE 28 OK 87 100 - 88 - 9041/1.8=25...(18) HA PHE 104 + HG13 ILE 28 OK 51 99 - 52 - 9041/1.8=14, 8180/2.1=10...(9) Peak 9046 from cnoeabs.peaks (4.58, 0.68, 12.63 ppm; 4.67 A): 3 out of 14 assignments used, quality = 0.93: HA ILE 11 + QD1 ILE 28 OK 86 99 - 87 - 3.2/8762=24, 3.0/8761=22...(22) HA ILE 11 + QD1 ILE 90 OK 35 61 - 58 - 3.2/8762=14, 3.0/8761=14...(15) HA THR 8 + QD1 ILE 28 OK 26 98 - 27 - 3.6/783=8, 95/5.0=4...(10) HA ASN 71 - QD1 ILE 28 OK 22 97 - 23 - 9854/2.1=5, 2254/4.1=2...(12) HB THR 37 - QD1 ILE 28 OK 12 99 - 12 - 9182/4.1=2, 9193/8762=1 HB THR 37 - QD1 ILE 90 poor 10 61 - 16 - ~9189=4, ~9192=2...(4) HA ASN 71 - QD1 ILE 90 poor 7 59 - 12 - 3.6/9877=2, ~6962=2 HA ASP 18 - QD1 ILE 28 lone 6 82 - 7 - 162/8762=1 HA THR 8 - QD1 ILE 90 lone 5 60 - 9 - 3.6/783=1, 8725/8043=1...(4) HA ASP 65 - QD1 ILE 28 lone 3 70 - 5 - HA PHE 41 - QD1 ILE 28 lone 3 71 - 4 - ~9232=2 HA ASP 18 - QD1 ILE 90 lone 2 46 - 5 - HA ASP 65 - QD1 ILE 90 lone 1 37 - 3 - HA PHE 41 - QD1 ILE 90 lone 1 39 - 1 - Peak 9047 from cnoeabs.peaks (5.33, 0.68, 12.63 ppm; 4.60 A): 2 out of 8 assignments used, quality = 0.96: HA PHE 10 + QD1 ILE 28 OK 87 99 - 88 - 3.0/8043=22, 9042/2.1=18...(32) HA ASP 26 + QD1 ILE 28 OK 65 93 - 70 - 9042/2.1=14, 9034/3.2=12...(21) HA VAL 14 - QD1 ILE 28 OK 29 73 - 39 - 9042/2.1=5, 10770/3.2=4...(18) HA PHE 10 - QD1 ILE 90 OK 25 61 - 41 - 8717=8, 3.0/8043=8...(16) HA ASP 26 - QD1 ILE 90 OK 16 55 - 29 - 11277/3.2=4, 8060/8762=3...(11) HG1 THR 37 - QD1 ILE 28 lone 5 77 - 7 - 2.8/9046=2 HG1 THR 37 - QD1 ILE 90 poor 5 42 - 11 - ~9189=3, ~9192=2...(5) HA VAL 14 - QD1 ILE 90 lone 2 40 - 5 - Peak 9050 from cnoeabs.peaks (3.66, 1.27, 27.47 ppm; 4.67 A): 2 out of 10 assignments used, quality = 0.99: HB3 SER 9 + HG12 ILE 28 OK 91 99 - 91 - 8171/3.0=15, 10932=14...(28) HB2 SER 9 + HG12 ILE 28 OK 90 99 - 91 - 8171/3.0=15, 10932=14...(28) HA GLU 63 - HG12 ILE 28 OK 38 95 - 40 - 9662=7, 10457/4.8=5...(11) HB3 SER 34 - HG12 ILE 28 OK 33 100 - 33 - 4.0/9021=7, 9117/9041=6...(9) HB3 PHE 79 - HG12 ILE 28 OK 16 99 - 16 - 9051/1.8=2, 8171/3.0=2...(8) HD2 PRO 35 - HG12 ILE 28 OK 11 59 - 18 - 3.6/9040=6, 4.8/9021=6...(5) HD3 PRO 100 - HG12 ILE 28 poor 10 75 - 12 - 4.5/10731=1, 8170/2.1=1...(5) HA LEU 83 - HG12 ILE 28 lone 6 77 - 8 - HA2 GLY 97 - HG12 ILE 28 lone 5 99 - 5 - HA GLN 96 - HG12 ILE 28 lone 2 59 - 3 - Peak 9051 from cnoeabs.peaks (3.66, 0.95, 27.47 ppm; 4.92 A): 2 out of 10 assignments used, quality = 0.99: HB3 SER 9 + HG13 ILE 28 OK 92 99 - 93 - 8171/3.0=15, 8170/2.1=13...(28) HB2 SER 9 + HG13 ILE 28 OK 92 99 - 93 - 8171/3.0=15, 8170/2.1=13...(28) HA GLU 63 - HG13 ILE 28 OK 35 95 - 37 - 9662/1.8=6, 10457/4.8=6...(8) HB3 SER 34 - HG13 ILE 28 OK 35 100 - 35 - 4.0/9025=7, 9117/9044=6...(10) HB3 PHE 79 - HG13 ILE 28 OK 21 99 - 21 - 9050/1.8=2, 4.7/10001=2...(10) HD2 PRO 35 - HG13 ILE 28 OK 11 59 - 19 - 4.8/9025=6, 3.6/9043=6...(4) HD3 PRO 100 - HG13 ILE 28 OK 10 75 - 14 - 4.5/10917=2, 9050/1.8=1...(6) HA LEU 83 - HG13 ILE 28 lone 8 77 - 10 - HA2 GLY 97 - HG13 ILE 28 lone 6 99 - 5 - HA GLN 96 - HG13 ILE 28 lone 2 59 - 3 - Peak 9052 from cnoeabs.peaks (2.28, 0.68, 12.63 ppm; 4.61 A): 9 out of 32 assignments used, quality = 0.89: HG3 GLU 94 + QD1 ILE 90 OK 36 44 - 83 - 1.8/10115=33, 10118=20...(35) HG3 GLU 54 + QD1 ILE 90 OK 29 53 - 56 - 1649/2.1=7, ~1642=6...(21) HG3 GLU 94 + QD1 ILE 28 OK 27 79 - 34 - 1.8/10115=10, 10118=8...(10) HB2 ASP 26 + QD1 ILE 28 OK 26 59 - 44 - 3.0/9047=9, 4.0/8182=8...(15) HB3 GLN 72 + QD1 ILE 90 OK 17 64 - 27 - ~9672=2, ~9673=2...(11) HG3 GLU 101 + QD1 ILE 90 OK 15 64 - 24 - 1.8/10118=3, 10118=2...(4) HG2 GLU 101 + QD1 ILE 90 OK 15 64 - 24 - 1.8/10118=3, 10118=2...(4) HG3 GLU 54 + QD1 ILE 28 OK 14 91 - 15 - 8344/8762=2, ~9949=1 HG2 GLN 72 + QD1 ILE 90 OK 12 60 - 20 - 2305/3.2=2, ~2314=2...(7) HG3 GLU 101 - QD1 ILE 28 lone 9 100 - 9 - 8050/8762=2, 1.8/10118=1 HG2 GLU 101 - QD1 ILE 28 lone 9 100 - 9 - 8050/8762=2 HB3 GLU 75 - QD1 ILE 28 lone 7 99 - 7 - ~9938=1, ~9948=1 HB2 GLU 75 - QD1 ILE 28 lone 7 98 - 7 - ~9938=1, ~9948=1 HB3 GLN 72 - QD1 ILE 28 lone 6 100 - 6 - 8050/8762=1 HG2 GLN 49 - QD1 ILE 28 lone 5 96 - 6 - ~9378=1 HG2 GLN 72 - QD1 ILE 28 lone 5 98 - 5 - 8050/8762=1 HB2 ASP 26 - QD1 ILE 90 poor 5 31 - 17 - ~11277=3, 3.0/9047=2...(7) HB3 GLU 75 - QD1 ILE 90 lone 5 61 - 8 - HB2 GLU 75 - QD1 ILE 90 lone 5 60 - 8 - HB2 GLN 19 - QD1 ILE 28 lone 3 92 - 3 - HB3 GLN 49 - QD1 ILE 90 lone 3 40 - 8 - ~1449=1, 3.0/10681=1 HG2 GLN 89 - QD1 ILE 90 lone 3 35 - 8 - HB2 GLN 19 - QD1 ILE 90 lone 3 54 - 5 - HG2 GLN 49 - QD1 ILE 90 lone 3 57 - 5 - HG2 GLN 96 - QD1 ILE 90 lone 2 56 - 4 - HG2 GLN 86 - QD1 ILE 28 lone 2 100 - 2 - HG2 GLN 96 - QD1 ILE 28 lone 2 95 - 3 - HB3 GLN 49 - QD1 ILE 28 lone 2 73 - 3 - HB2 GLN 86 - QD1 ILE 28 lone 2 95 - 2 - HG2 GLN 86 - QD1 ILE 90 lone 2 64 - 3 - HB2 GLN 86 - QD1 ILE 90 lone 2 56 - 4 - HG2 GLN 89 - QD1 ILE 28 lone 1 65 - 2 - Peak 9053 from cnoeabs.peaks (2.87, 0.78, 17.00 ppm; 4.76 A): 7 out of 21 assignments used, quality = 0.89: HE2 LYS 88 + QG2 ILE 23 OK 38 89 - 43 - 3.8/10076=8, 3.0/8931=4...(23) HE3 LYS 88 + QG2 ILE 23 OK 37 87 - 43 - 3.8/10076=8, 3.0/8931=4...(23) HE2 LYS 58 + QG2 ILE 28 OK 35 99 - 35 - 1.8/9554=4, 3.0/9552=4...(14) HD3 ARG 66 + QG2 ILE 28 OK 31 71 - 44 - 2.8/11165=4, 1.8/9714=4...(23) HD3 ARG 66 + QG2 ILE 23 OK 21 59 - 36 - 2.8/11165=3, 9717=2...(19) HE2 LYS 58 + QG2 ILE 23 OK 11 89 - 12 - 3.0/9552=1, 1.8/9554=1 HE2 LYS 88 + QG2 ILE 28 OK 10 99 - 10 - 3.8/10076=2 HE3 LYS 88 - QG2 ILE 28 poor 10 98 - 10 - 3.8/10076=2 HB2 ASN 78 - QG2 ILE 28 poor 9 81 - 11 - 9990/3.2=2, ~9991=2...(4) HE2 LYS 58 - QG2 ILE 90 lone 9 99 - 9 - 3.0/9552=1 HB3 ASN 78 - QG2 ILE 28 poor 8 75 - 11 - ~9990=2, 9991/3.2=2...(4) HD3 ARG 66 - QG2 ILE 90 poor 8 70 - 11 - 2.8/11165=1 HE2 LYS 88 - QG2 ILE 90 lone 7 99 - 7 - 3.8/10076=2 HE3 LYS 88 - QG2 ILE 90 lone 7 97 - 7 - 3.8/10076=2 HB2 ASN 78 - QG2 ILE 90 lone 2 79 - 3 - HB2 ASN 78 - QG2 ILE 23 lone 2 67 - 3 - HB3 ASN 78 - QG2 ILE 90 lone 2 74 - 3 - HB2 ASN 85 - QG2 ILE 90 lone 2 79 - 3 - HB2 ASN 85 - QG2 ILE 23 lone 2 67 - 3 - 4.0/3549=1 HB3 ASN 78 - QG2 ILE 23 lone 2 62 - 3 - HB2 ASN 85 - QG2 ILE 28 lone 2 81 - 2 - Peak 9055 from cnoeabs.peaks (0.23, 4.25, 61.29 ppm; 3.73 A): 5 out of 6 assignments used, quality = 0.94: QG1 VAL 102 + HA VAL 102 OK 81 81 - 100 - 3.2=100 HG2 LYS 98 + HA VAL 102 OK 34 66 - 51 - 2892/3.2=7, 2880/3.0=6...(19) QG1 VAL 102 + HA ILE 28 OK 28 100 - 28 - 2884=6, 10219/3.0=3...(10) QB ALA 24 + HA VAL 102 OK 21 56 - 38 - 656=6, 2.9/6298=5...(15) QB ALA 24 + HA ILE 28 OK 16 77 - 21 - 656=4, 3.5/6303=3...(6) HG2 LYS 98 - HA ILE 28 lone 3 88 - 4 - Peak 9056 from cnoeabs.peaks (1.01, 4.25, 61.29 ppm; 3.25 A): 4 out of 10 assignments used, quality = 0.87: QG2 THR 33 + HA ILE 28 OK 74 99 - 75 - 8221=21, 3.2/10709=14...(15) HG12 ILE 11 + HA ILE 28 OK 31 59 - 53 - 3.2/8061=6, 9060/3.6=5...(27) HB3 GLN 50 + HA ILE 28 OK 15 91 - 16 - 9060/3.6=2, 3.0/10414=1...(6) QG2 THR 33 + HA VAL 102 OK 11 80 - 14 - 8221=4, 3.2/10709=2...(4) QG1 VAL 25 - HA ILE 28 poor 9 70 - 13 - 4.1/9023=4, 4.0/6303=2...(4) QG2 THR 37 - HA ILE 28 lone 9 98 - 9 - 2.1/9182=1, 9183=1 HG12 ILE 11 - HA VAL 102 poor 5 42 - 12 - 3.2/8061=2, 2.1/8062=1 QG2 THR 37 - HA VAL 102 lone 5 77 - 6 - 2.1/9182=1 QG1 VAL 25 - HA VAL 102 lone 5 50 - 10 - 4.0/6303=2, 4.1/9023=1 HB3 GLN 50 - HA VAL 102 lone 3 68 - 5 - Peak 9061 from cnoeabs.peaks (1.07, 0.75, 20.64 ppm; 3.65 A): 3 out of 4 assignments used, quality = 0.82: QG2 THR 8 + QG1 VAL 29 OK 64 96 - 67 - 8030/2.1=22, 8030=14...(16) HG12 ILE 11 + QG1 VAL 29 OK 40 91 - 44 - 3.2/11211=10...(15) HB2 LEU 51 + QG1 VAL 29 OK 14 68 - 20 - 3.1/11211=4, 1.8/9399=2...(8) HB3 GLN 50 - QG1 VAL 29 lone 6 59 - 10 - 10869/3.2=2, 9060/4.0=1 Peak 9063 from cnoeabs.peaks (3.75, 1.81, 33.28 ppm; 4.75 A): 2 out of 7 assignments used, quality = 0.96: HB2 SER 34 + HB VAL 29 OK 88 98 - 90 - 8231=32, 8190/2.1=27...(11) HD3 PRO 35 + HB VAL 29 OK 66 100 - 66 - 8187/2.1=16, 4.9/9124=15...(12) HA3 GLY 97 - HB VAL 29 lone 9 96 - 9 - 8190/2.1=2, 1.8/9064=2...(5) HB2 PHE 79 - HB VAL 29 lone 4 63 - 5 - 1.8/9064=1 HA ARG 44 - HB VAL 29 lone 3 95 - 3 - HA TRP 80 - HB VAL 29 lone 2 93 - 2 - HB3 TRP 16 - HB VAL 29 lone 2 84 - 2 - Peak 9064 from cnoeabs.peaks (3.65, 1.81, 33.28 ppm; 4.46 A): 3 out of 9 assignments used, quality = 0.97: HB3 SER 34 + HB VAL 29 OK 90 100 - 90 - 9124=31, 10350/2.1=28...(13) HB2 SER 9 + HB VAL 29 OK 44 100 - 44 - 8191/2.1=9, 8188/2.1=7...(14) HB3 SER 9 + HB VAL 29 OK 44 100 - 44 - 8191/2.1=9, 8188/2.1=7...(14) HA2 GLY 30 - HB VAL 29 OK 25 65 - 38 - ~8189=9, ~8202=8...(8) HA GLU 63 - HB VAL 29 OK 13 85 - 15 - 8188/2.1=2, 8191/2.1=2...(7) HA2 GLY 97 - HB VAL 29 lone 9 95 - 10 - 1.8/9063=2, 8191/2.1=2...(5) HD3 PRO 100 - HB VAL 29 poor 9 88 - 10 - 8191/2.1=2, 8188/2.1=2 HB3 PHE 79 - HB VAL 29 lone 6 94 - 6 - 8191/2.1=1, 2511/4.0=1 HA LEU 83 - HB VAL 29 lone 2 61 - 3 - Peak 9065 from cnoeabs.peaks (3.94, 4.24, 60.60 ppm; 5.36 A): 2 out of 6 assignments used, quality = 0.98: HB THR 33 + HA VAL 29 OK 94 99 - 95 - ~8181=22, 9067/3.0=21...(20) HA LEU 70 + HA VAL 29 OK 61 100 - 62 - 9067/3.0=15, 2201/3.5=10...(17) HA3 GLY 30 - HA VAL 29 OK 44 90 - 50 - 8189/3.2=12, 1.8/8205=12...(7) HA LEU 70 - HA VAL 102 OK 19 74 - 25 - ~6953=4, 2202/3.5=4...(7) HA3 GLY 30 - HA VAL 102 OK 15 62 - 25 - 8204=5, 1.8/8205=5...(5) HB THR 33 - HA VAL 102 OK 14 74 - 19 - 3.0/8223=4, 9111=3...(6) Peak 9066 from cnoeabs.peaks (3.62, 4.24, 60.60 ppm; 4.52 A): 5 out of 12 assignments used, quality = 0.91: HB3 SER 34 + HA VAL 29 OK 53 70 - 76 - 10350/3.2=17, ~8187=16...(11) HA2 GLY 30 + HA VAL 29 OK 45 100 - 45 - 8205=12, 8199/3.2=8...(8) HB2 SER 9 + HA VAL 29 OK 37 81 - 47 - ~8191=5, ~9070=4...(15) HB3 SER 9 + HA VAL 29 OK 36 77 - 47 - ~8191=5, ~9070=4...(15) HA2 GLY 30 + HA VAL 102 OK 15 74 - 21 - 8205=5, 1.8/8204=4...(5) HD3 PRO 100 - HA VAL 29 lone 7 100 - 7 - 6384/3.5=1 HA TRP 48 - HA VAL 29 poor 7 61 - 12 - 5.0/1344=2, 6.4/9340=2...(5) HD3 PRO 100 - HA VAL 102 lone 7 74 - 9 - ~7272=3, ~7273=2, 11136/3.0=1 HB3 SER 34 - HA VAL 102 lone 4 45 - 9 - 4.0/8220=2, 10350/804=1...(5) HB2 SER 9 - HA VAL 102 lone 3 54 - 6 - HB3 SER 9 - HA VAL 102 lone 3 51 - 6 - HA TRP 48 - HA VAL 102 lone 2 39 - 6 - 6.4/9340=1 Peak 9071 from cnoeabs.peaks (4.58, 4.24, 60.60 ppm; 4.42 A): 6 out of 14 assignments used, quality = 0.92: HA THR 8 + HA VAL 29 OK 57 99 - 58 - 9072/3.2=12, 8687/3.2=12...(9) HA ILE 11 + HA VAL 29 OK 54 97 - 56 - 9072/3.2=9, 3.8/10869=9...(18) HA ASN 71 + HA VAL 102 OK 29 72 - 40 - 2254=9, 10490/3.5=5...(14) HA ASN 71 + HA VAL 29 OK 28 99 - 28 - 2254=6, 2246/3.5=5...(7) HA ILE 11 + HA VAL 102 OK 16 70 - 23 - 3.2/8061=3, 3.6/8067=2...(9) HB THR 37 + HA VAL 29 OK 11 99 - 11 - 9182=2, 2.1/9183=2...(5) HB THR 37 - HA VAL 102 poor 8 74 - 11 - 9182=2, 2.1/9183=2, 9193/3.2=1 HA THR 8 - HA VAL 102 poor 8 73 - 11 - ~8693=2, 3.2/10869=2, 9072/804=1 HA PHE 41 - HA VAL 102 lone 3 51 - 6 - ~10214=2, ~9007=2 HA ASP 18 - HA VAL 102 lone 3 51 - 6 - HA ASP 18 - HA VAL 29 lone 2 77 - 3 - HA ASP 65 - HA VAL 102 lone 2 41 - 4 - HA ASP 65 - HA VAL 29 lone 1 63 - 2 - HA PHE 41 - HA VAL 29 lone 1 77 - 2 - Peak 9072 from cnoeabs.peaks (4.59, 0.72, 20.00 ppm; 4.87 A): 3 out of 6 assignments used, quality = 0.93: HA THR 8 + QG2 VAL 29 OK 79 100 - 80 - 3.2/8030=25, 3.0/8689=20...(12) HA ILE 11 + QG2 VAL 29 OK 57 95 - 60 - 3.2/11210=13...(19) HA ASN 71 + QG2 VAL 29 OK 22 99 - 22 - 2254/3.2=5, 2246/4.2=5...(4) HB THR 37 - QG2 VAL 29 lone 8 100 - 8 - 9182/3.2=2, ~9183=1 HA ASP 18 - QG2 VAL 29 lone 2 71 - 3 - HA PHE 41 - QG2 VAL 29 lone 2 82 - 2 - Peak 9073 from cnoeabs.peaks (5.00, 0.72, 20.00 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.88: HA SER 34 + QG2 VAL 29 OK 74 87 - 85 - 2.9/8183=23...(18) HA GLN 27 + QG2 VAL 29 OK 53 75 - 71 - 3.9/8194=13, 5.8/9074=12...(15) HA LEU 15 - QG2 VAL 29 poor 7 65 - 10 - 3.6/10344=3, 6428/8183=2...(4) HA PHE 40 - QG2 VAL 29 lone 4 73 - 5 - Peak 9074 from cnoeabs.peaks (6.70, 0.72, 20.00 ppm; 4.06 A): 2 out of 2 assignments used, quality = 0.84: HE22 GLN 27 + QG2 VAL 29 OK 82 100 - 83 - 1.7/9075=31, 10326=24...(13) HD1 TRP 48 + QG2 VAL 29 OK 12 100 - 12 - 9325/2.1=2, ~9340=2...(4) Peak 9075 from cnoeabs.peaks (7.18, 0.72, 20.00 ppm; 3.78 A): 2 out of 7 assignments used, quality = 0.81: HE21 GLN 27 + QG2 VAL 29 OK 79 100 - 79 - 1.7/9074=29, 8169=23...(12) QD PHE 104 + QG2 VAL 29 OK 11 99 - 11 - 3.7/8186=5, 5717/8186=1 HD21 ASN 85 - QG2 VAL 29 lone 6 79 - 7 - 1.7/9084=2, ~9083=2, ~9085=1 HZ3 TRP 60 - QG2 VAL 29 lone 3 59 - 6 - 10833/9074=2 HD1 TRP 16 - QG2 VAL 29 lone 3 82 - 3 - 5.4/10344=2 HD1 TRP 60 - QG2 VAL 29 lone 3 97 - 3 - HZ3 TRP 80 - QG2 VAL 29 lone 1 68 - 2 - Peak 9076 from cnoeabs.peaks (5.26, 0.75, 20.64 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.91: HA THR 33 + QG1 VAL 29 OK 88 99 - 89 - 8181/4.0=28...(19) HA PHE 104 + QG1 VAL 29 OK 29 98 - 30 - 8181/4.0=10, 10345/2.1=9...(6) Peak 9077 from cnoeabs.peaks (6.70, 0.75, 20.64 ppm; 4.91 A): 2 out of 3 assignments used, quality = 0.88: HE22 GLN 27 + QG1 VAL 29 OK 85 99 - 85 - 1.7/9078=29, ~9075=27...(12) HD1 TRP 48 + QG1 VAL 29 OK 21 100 - 21 - 9325=4, ~9340=3...(8) HE21 GLN 89 - QG1 VAL 29 lone 2 65 - 3 - Peak 9078 from cnoeabs.peaks (7.18, 0.75, 20.64 ppm; 4.74 A): 2 out of 7 assignments used, quality = 0.86: HE21 GLN 27 + QG1 VAL 29 OK 84 99 - 85 - 1.7/9077=30, ~9074=29...(12) QD PHE 104 + QG1 VAL 29 OK 14 98 - 15 - 3.7/9076=7, 5717/9076=1 HD21 ASN 85 - QG1 VAL 29 poor 10 85 - 11 - 1.7/9085=3, ~9083=3, ~9084=3 HZ3 TRP 60 - QG1 VAL 29 lone 6 68 - 9 - 10833/9077=3, 10811/8169=1 HD1 TRP 60 - QG1 VAL 29 lone 4 99 - 4 - HD1 TRP 16 - QG1 VAL 29 lone 2 75 - 3 - HZ3 TRP 80 - QG1 VAL 29 lone 2 75 - 2 - Peak 9083 from cnoeabs.peaks (8.00, 1.81, 33.28 ppm; 5.28 A): 3 out of 4 assignments used, quality = 0.89: H GLY 32 + HB VAL 29 OK 83 99 - 83 - 9102=36, 9084/2.1=32...(7) HD22 ASN 68 + HB VAL 29 OK 27 100 - 27 - 9084/2.1=7, 9079/4.0=7...(6) HD22 ASN 85 + HB VAL 29 OK 14 92 - 14 - 9084/2.1=4, 9085/2.1=3...(5) H GLN 96 - HB VAL 29 lone 5 84 - 5 - 9084/2.1=2, 9085/2.1=1 Peak 9084 from cnoeabs.peaks (8.00, 0.72, 20.00 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.81: H GLY 32 + QG2 VAL 29 OK 77 100 - 77 - 9102/2.1=26...(13) HD22 ASN 68 + QG2 VAL 29 OK 16 99 - 16 - 9083/2.1=6, 9079/4.0=6 HD22 ASN 85 - QG2 VAL 29 poor 9 82 - 11 - 9083/2.1=3, 1.7/9075=3...(4) H GLN 96 - QG2 VAL 29 lone 4 71 - 5 - 9083/2.1=1 Peak 9085 from cnoeabs.peaks (8.01, 0.75, 20.64 ppm; 4.72 A): 2 out of 5 assignments used, quality = 0.83: H GLY 32 + QG1 VAL 29 OK 80 100 - 80 - 9102/2.1=27...(16) HD22 ASN 68 + QG1 VAL 29 OK 17 98 - 18 - 9083/2.1=6, 9079/4.0=6 HD22 ASN 85 - QG1 VAL 29 poor 9 75 - 11 - 9083/2.1=3, 1.7/9078=3...(4) H GLN 96 - QG1 VAL 29 lone 3 63 - 5 - 9083/2.1=1 H LYS 88 - QG1 VAL 29 lone 3 59 - 5 - 9079/4.0=1 Peak 9089 from cnoeabs.peaks (0.83, 3.61, 46.79 ppm; 4.78 A): 5 out of 17 assignments used, quality = 0.75: QG2 ILE 11 + HA2 GLY 30 OK 35 94 - 37 - 2.9/8199=6, 161/2.9=6...(14) QG2 ILE 23 + HA2 GLY 30 OK 31 77 - 40 - 3.3/8199=7, 9092/1.8=7...(14) QD1 LEU 51 + HA2 GLY 30 OK 19 87 - 22 - ~10425=7, 3.1/9403=4...(5) QG2 VAL 102 + HA2 GLY 30 OK 18 100 - 19 - 3.2/8205=4, ~8204=3...(7) QD1 LEU 109 + HA2 GLY 30 OK 16 99 - 16 - 2.1/8199=4, 4.0/8205=2...(6) QD1 LEU 12 - HA2 GLY 30 lone 7 98 - 7 - ~10846=2, 10426/1.8=1 QD1 ILE 67 - HA2 GLY 30 lone 5 73 - 7 - ~9742=3, 9092/1.8=2 QG2 VAL 25 - HA2 GLY 30 lone 5 97 - 5 - QD2 LEU 17 - HA2 GLY 30 lone 3 99 - 3 - QD1 LEU 17 - HA2 GLY 30 lone 3 100 - 3 - HB2 LYS 84 - HA2 GLY 30 lone 2 100 - 2 - HG LEU 15 - HA2 GLY 30 lone 2 99 - 2 - QG2 VAL 6 - HA2 GLY 30 lone 2 100 - 2 - QG1 VAL 6 - HA2 GLY 30 lone 2 99 - 2 - HG2 LYS 52 - HA2 GLY 30 lone 2 57 - 4 - 9092/1.8=1 HD2 LYS 98 - HA2 GLY 30 lone 2 70 - 2 - QG1 VAL 103 - HA2 GLY 30 lone 1 61 - 2 - Peak 9092 from cnoeabs.peaks (0.81, 3.92, 46.79 ppm; 4.94 A): 6 out of 17 assignments used, quality = 0.77: QG2 ILE 23 + HA3 GLY 30 OK 43 100 - 43 - 3.3/8202=7, 9089/1.8=5...(14) QG2 VAL 69 + HA3 GLY 30 OK 25 82 - 30 - 8461/2.9=7, 9799=5...(7) QG2 ILE 28 + HA3 GLY 30 OK 22 87 - 25 - 3.2/8204=5, ~8205=3...(8) QG2 VAL 102 + HA3 GLY 30 OK 14 71 - 19 - 3.2/8204=4, 9089/1.8=3...(6) QD1 ILE 67 + HA3 GLY 30 OK 11 100 - 11 - ~9742=3, 10468/2231=2 QD1 LEU 109 + HA3 GLY 30 OK 11 68 - 16 - 2.1/8202=3, ~8199=3...(6) HG2 LYS 52 - HA3 GLY 30 lone 8 98 - 8 - 9413/2231=2 QG2 ILE 90 - HA3 GLY 30 lone 6 85 - 6 - QD2 LEU 36 - HA3 GLY 30 lone 5 96 - 5 - QD1 LEU 12 - HA3 GLY 30 lone 4 57 - 7 - ~10846=2, 9089/1.8=1 HB3 LEU 55 - HA3 GLY 30 lone 4 63 - 6 - QD1 LEU 17 - HA3 GLY 30 lone 2 77 - 3 - QD2 LEU 17 - HA3 GLY 30 lone 2 63 - 4 - QG2 VAL 6 - HA3 GLY 30 lone 2 73 - 2 - HB2 LYS 84 - HA3 GLY 30 lone 2 73 - 2 - HG LEU 15 - HA3 GLY 30 lone 2 68 - 2 - QG1 VAL 6 - HA3 GLY 30 lone 1 63 - 2 - Peak 9095 from cnoeabs.peaks (0.77, 4.31, 55.72 ppm; 3.73 A): 5 out of 12 assignments used, quality = 0.53: QG1 VAL 29 + HA LYS 31 OK 17 92 - 18 - 9085/3.6=12, 8197/3.0=2...(4) QD2 LEU 36 + HA LYS 31 OK 16 94 - 17 - 10874/3.9=3, 9169/3.0=2...(6) QD1 ILE 11 + HA LYS 31 OK 15 100 - 15 - 2.1/827=4, 8210/3.6=2...(5) HG2 LYS 52 + HA LYS 31 OK 11 91 - 12 - 1536/5.8=2, 1536/5.8=2...(6) QG2 VAL 69 + HA LYS 31 OK 11 100 - 11 - 2.1/825=2, 9813/3.9=2...(4) QG2 ILE 28 - HA LYS 31 lone 10 99 - 10 - 10336/3.6=4 QG2 ILE 90 - HA LYS 31 lone 7 99 - 7 - 10336/3.6=2, 2.1/825=1 QD1 ILE 67 - HA LYS 31 lone 6 79 - 8 - 8431/3.9=1 HB3 LEU 55 - HA LYS 31 lone 5 100 - 5 - QD1 ILE 23 - HA LYS 31 lone 4 94 - 4 - 8210/3.6=1 QG2 ILE 23 - HA LYS 31 lone 3 75 - 3 - 10336/3.6=1 QD2 LEU 109 - HA LYS 31 lone 2 94 - 2 - Peak 9097 from cnoeabs.peaks (1.01, 4.45, 44.47 ppm; 4.15 A): 3 out of 5 assignments used, quality = 0.77: QG2 THR 33 + HA2 GLY 32 OK 69 99 - 70 - 940/3.6=30, 8222=25...(6) HG12 ILE 11 + HA2 GLY 32 OK 14 59 - 23 - 6421/3.6=5, 8211/1.8=5...(8) QG2 THR 37 + HA2 GLY 32 OK 13 98 - 13 - 8211/1.8=5, 6421/3.6=3...(4) HB3 GLN 50 - HA2 GLY 32 lone 8 91 - 9 - 8211/1.8=3, 6421/3.6=3 QG1 VAL 25 - HA2 GLY 32 lone 3 70 - 5 - 8211/1.8=1 Peak 9098 from cnoeabs.peaks (0.73, 4.45, 44.47 ppm; 4.61 A): 4 out of 7 assignments used, quality = 0.94: QG2 VAL 29 + HA2 GLY 32 OK 74 100 - 74 - 9084/3.0=24, 9099/1.8=16...(9) QG1 VAL 29 + HA2 GLY 32 OK 65 90 - 72 - 9085/3.0=20, ~9084=15...(9) QD1 ILE 11 + HA2 GLY 32 OK 17 65 - 26 - 2.1/9097=5, 8212/3.6=4...(7) QG2 VAL 21 + HA2 GLY 32 OK 17 70 - 24 - 2.1/584=4, 2.1/578=4...(8) QD1 ILE 23 - HA2 GLY 32 lone 9 87 - 10 - 8212/3.6=2, 9099/1.8=2...(4) QD2 LEU 109 - HA2 GLY 32 lone 3 87 - 4 - HB3 LEU 55 - HA2 GLY 32 lone 2 59 - 3 - Peak 9099 from cnoeabs.peaks (0.73, 3.83, 44.47 ppm; 4.89 A): 3 out of 5 assignments used, quality = 0.93: QG2 VAL 29 + HA3 GLY 32 OK 77 100 - 78 - 9084/3.0=26, 9098/1.8=17...(10) QG1 VAL 29 + HA3 GLY 32 OK 63 84 - 75 - 9085/3.0=21, ~9084=17...(9) QG2 VAL 21 + HA3 GLY 32 OK 16 77 - 20 - 4.0/11066=4, 9098/1.8=4...(6) QD1 ILE 23 - HA3 GLY 32 poor 9 81 - 11 - 8212/3.6=2, 9098/1.8=2...(5) QD2 LEU 109 - HA3 GLY 32 lone 3 81 - 4 - Peak 9103 from cnoeabs.peaks (0.68, 3.95, 71.45 ppm; 4.58 A): 3 out of 3 assignments used, quality = 0.93: QD1 ILE 28 + HB THR 33 OK 87 100 - 87 - 9104/2.1=25, ~9105=22...(19) QD1 ILE 90 + HB THR 33 OK 34 92 - 36 - 11005/3.0=8, 9104/2.1=7...(13) QG2 VAL 21 + HB THR 33 OK 17 96 - 18 - 11005/3.0=5, 9104/2.1=5...(5) Peak 9104 from cnoeabs.peaks (0.69, 1.02, 21.57 ppm; 2.87 A): 4 out of 4 assignments used, quality = 0.82: QD1 ILE 28 + QG2 THR 33 OK 64 100 - 65 - 2.1/9105=17, 8551=15...(17) QG2 VAL 29 + QG2 THR 33 OK 31 63 - 49 - 8186/3.2=8, 4.0/9060=8...(15) QD1 ILE 90 + QG2 THR 33 OK 17 81 - 22 - 8551=3, 9103/2.1=3...(7) QG2 VAL 21 + QG2 THR 33 OK 12 99 - 12 - 3.2/8222=2, 11005/3.2=2...(5) Peak 9105 from cnoeabs.peaks (1.27, 1.02, 21.57 ppm; 3.20 A): 1 out of 8 assignments used, quality = 0.69: HG12 ILE 28 + QG2 THR 33 OK 69 100 - 69 - 2.1/9104=19, 9041/3.2=10...(18) HG12 ILE 67 - QG2 THR 33 lone 9 94 - 10 - 1.8/9107=1, 6370/9060=1 HG13 ILE 23 - QG2 THR 33 poor 7 63 - 10 - 2.1/8214=2, ~11213=2, ~10837=1 HD2 LYS 52 - QG2 THR 33 lone 7 90 - 7 - HG2 LYS 58 - QG2 THR 33 lone 5 96 - 5 - HG2 ARG 66 - QG2 THR 33 lone 4 85 - 4 - HB ILE 61 - QG2 THR 33 lone 2 100 - 2 - HB2 LEU 83 - QG2 THR 33 lone 1 81 - 1 - Peak 9106 from cnoeabs.peaks (1.42, 1.02, 21.57 ppm; 3.66 A): 3 out of 10 assignments used, quality = 0.74: HG13 ILE 11 + QG2 THR 33 OK 52 100 - 52 - 2.1/8214=7, ~11213=6...(19) HG LEU 70 + QG2 THR 33 OK 36 100 - 36 - 2223/2.1=7, ~2231=5...(8) QB ALA 47 + QG2 THR 33 OK 16 100 - 16 - 8306=4, 2.1/8221=2, 9285/4.1=1 HB2 LEU 36 - QG2 THR 33 poor 9 68 - 13 - 3.1/8214=2, 9140/8227=1...(4) HB3 LYS 52 - QG2 THR 33 lone 7 81 - 8 - 3.4/9105=2, 8552/9104=1 HG2 LYS 31 - QG2 THR 33 lone 6 100 - 6 - 866/9096=2 QB ALA 57 - QG2 THR 33 lone 3 94 - 3 - HB2 LYS 88 - QG2 THR 33 lone 2 73 - 3 - HB ILE 77 - QG2 THR 33 lone 1 61 - 2 - QB ALA 3 - QG2 THR 33 lone 1 61 - 1 - Peak 9107 from cnoeabs.peaks (1.63, 1.02, 21.57 ppm; 3.61 A): 3 out of 13 assignments used, quality = 0.95: HB ILE 28 + QG2 THR 33 OK 84 100 - 85 - 3.0/9105=21, 3.2/9104=16...(20) HB ILE 11 + QG2 THR 33 OK 53 100 - 54 - 2.9/9106=11, 157=6...(22) HB2 LEU 70 + QG2 THR 33 OK 38 92 - 41 - 2.9/9106=7, 2206/2.1=7...(9) HB2 GLN 50 - QG2 THR 33 OK 21 100 - 21 - 3.0/1433=3, 3.0/1392=3...(9) HG13 ILE 67 - QG2 THR 33 OK 12 81 - 15 - 1.8/9105=4, 1405=1...(4) HB2 LEU 55 - QG2 THR 33 poor 10 90 - 11 - 1.8/8214=1 HD2 LYS 58 - QG2 THR 33 lone 9 100 - 9 - 3.0/9105=2 HD2 LYS 31 - QG2 THR 33 lone 6 100 - 6 - 3.0/9106=1 HD3 LYS 31 - QG2 THR 33 lone 6 100 - 6 - 3.0/9106=1 HB3 LYS 13 - QG2 THR 33 lone 4 84 - 5 - HB2 ARG 66 - QG2 THR 33 lone 4 63 - 6 - 4.7/8556=1, 2.9/9105=1 HB2 ARG 44 - QG2 THR 33 lone 2 100 - 2 - HB3 PRO 43 - QG2 THR 33 lone 2 96 - 2 - Peak 9110 from cnoeabs.peaks (3.74, 5.25, 59.81 ppm; 4.44 A): 2 out of 8 assignments used, quality = 0.88: HB2 SER 34 + HA THR 33 OK 75 100 - 76 - 9116=37, 4.0/6425=31...(7) HD3 PRO 35 + HA THR 33 OK 52 96 - 54 - 4.8/6425=25, 4.9/9116=16...(7) HA GLN 50 - HA THR 33 poor 8 61 - 13 - 3.0/933=3, 1392/3.2=2...(6) HB3 SER 38 - HA THR 33 poor 7 65 - 11 - 3.0/8223=2, 3.9/930=2...(4) HA LEU 55 - HA THR 33 lone 5 79 - 6 - HA3 GLY 97 - HA THR 33 lone 3 73 - 4 - 6429/3.6=1 HA ARG 44 - HA THR 33 lone 1 71 - 2 - HA TRP 80 - HA THR 33 lone 1 68 - 2 - Peak 9111 from cnoeabs.peaks (4.25, 3.95, 71.45 ppm; 3.90 A): 2 out of 10 assignments used, quality = 0.94: HA ILE 28 + HB THR 33 OK 76 100 - 76 - 10709/3.0=20...(15) HA VAL 29 + HB THR 33 OK 73 93 - 79 - 8221/2.1=14, 3.0/9067=13...(20) HA VAL 102 - HB THR 33 OK 16 98 - 16 - 10709/3.0=4, 8221/2.1=3...(4) HA SER 38 - HB THR 33 OK 14 97 - 14 - 8221/2.1=2, 3.0/935=2...(6) HA ALA 47 - HB THR 33 poor 9 84 - 11 - ~8306=3, ~9106=3...(4) HA ALA 24 - HB THR 33 lone 8 100 - 8 - 8939/2.1=2, 8223/3.0=1 HA LEU 109 - HB THR 33 lone 7 100 - 7 - 8221/2.1=1, 8223/3.0=1 HB THR 74 - HB THR 33 lone 4 82 - 5 - HA3 GLY 106 - HB THR 33 lone 1 92 - 1 - HA ASN 87 - HB THR 33 lone 1 84 - 2 - Peak 9113 from cnoeabs.peaks (9.18, 3.95, 71.45 ppm; 4.07 A): 3 out of 4 assignments used, quality = 0.79: H GLN 27 + HB THR 33 OK 69 100 - 69 - 8980=24, 8227/2.1=20...(8) H LEU 12 + HB THR 33 OK 19 93 - 21 - 8227/2.1=8, 8228/4.4=3...(5) H TRP 16 + HB THR 33 OK 14 100 - 14 - 8228/4.4=5, 8227/2.1=4 HE1 TRP 80 - HB THR 33 lone 5 88 - 5 - 8227/2.1=2, 8228/4.4=1 Peak 9115 from cnoeabs.peaks (9.19, 3.65, 64.80 ppm; 4.53 A): 3 out of 4 assignments used, quality = 0.81: H GLN 27 + HB3 SER 34 OK 65 99 - 66 - 8229/1.8=21, 8228/4.0=19...(14) H TRP 16 + HB3 SER 34 OK 37 98 - 38 - 8229/1.8=13, 6158/3.0=10...(5) H LEU 12 + HB3 SER 34 OK 12 84 - 15 - 8229/1.8=4, 8228/4.0=4...(4) HE1 TRP 80 - HB3 SER 34 lone 6 96 - 6 - 8229/1.8=2, 8228/4.0=2 Peak 9116 from cnoeabs.peaks (5.25, 3.74, 64.80 ppm; 4.20 A): 2 out of 2 assignments used, quality = 0.76: HA THR 33 + HB2 SER 34 OK 68 100 - 69 - 9117/1.8=29, 6425/4.0=28...(8) HA PHE 104 + HB2 SER 34 OK 24 100 - 24 - 9117/1.8=11, 6425/4.0=5...(6) Peak 9117 from cnoeabs.peaks (5.24, 3.65, 64.80 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.66: HA THR 33 + HB3 SER 34 OK 56 98 - 57 - 9116/1.8=26, 6425/4.0=25...(7) HA PHE 104 + HB3 SER 34 OK 22 99 - 22 - 9116/1.8=9, 6425/4.0=5...(5) Peak 9122 from cnoeabs.peaks (2.06, 3.74, 64.80 ppm; 3.92 A): 2 out of 8 assignments used, quality = 0.95: HG2 PRO 35 + HB2 SER 34 OK 90 100 - 90 - 10944/3.0=24...(18) HG2 GLN 27 + HB2 SER 34 OK 56 99 - 56 - 8557/1.8=11, 4.9/8229=8...(14) HB2 GLU 63 - HB2 SER 34 OK 19 68 - 28 - 1.8/8230=4, ~8235=3...(12) HG3 GLU 110 - HB2 SER 34 OK 14 75 - 19 - 3.0/8231=4, 972/4.9=3...(6) HG3 GLN 50 - HB2 SER 34 OK 10 93 - 11 - 1431/4.9=3, 8557/1.8=2...(4) QE MET 92 - HB2 SER 34 lone 7 84 - 9 - 8557/1.8=2, 10349/4.0=2 HB2 GLN 49 - HB2 SER 34 lone 5 100 - 5 - 8557/1.8=1 HB2 TYR 39 - HB2 SER 34 lone 2 81 - 3 - Peak 9123 from cnoeabs.peaks (2.18, 3.74, 64.80 ppm; 4.65 A): 2 out of 11 assignments used, quality = 0.98: HB2 PRO 35 + HB2 SER 34 OK 93 100 - 93 - ~10945=19, 2.3/9122=19...(21) HG3 GLN 27 + HB2 SER 34 OK 66 100 - 67 - 1.8/9122=13, 4.9/8229=12...(15) HG2 GLU 63 - HB2 SER 34 OK 36 100 - 37 - 9125/1.8=5, 3.0/8230=4...(14) HG3 GLU 63 - HB2 SER 34 OK 36 100 - 36 - 9125/1.8=5, 3.0/8230=4...(14) HG2 GLU 110 - HB2 SER 34 OK 26 98 - 27 - 3.0/8231=5, 962/4.9=4...(8) HB VAL 102 - HB2 SER 34 OK 15 98 - 15 - 8195/8187=2, 9125/1.8=2...(5) HG3 GLN 96 - HB2 SER 34 OK 14 88 - 16 - 2670/4.9=4, 970/4.9=4...(6) HB3 GLU 94 - HB2 SER 34 lone 3 82 - 4 - HG2 GLU 94 - HB2 SER 34 lone 3 75 - 4 - HB3 GLU 54 - HB2 SER 34 lone 2 70 - 3 - HB2 ASN 20 - HB2 SER 34 lone 2 71 - 3 - Peak 9124 from cnoeabs.peaks (1.81, 3.65, 64.80 ppm; 4.54 A): 3 out of 7 assignments used, quality = 0.92: HB VAL 29 + HB3 SER 34 OK 89 100 - 89 - 2.1/10350=28...(13) HB3 GLU 110 + HB3 SER 34 OK 21 95 - 22 - 8231/1.8=6, 10025/4.9=4...(6) HB ILE 67 + HB3 SER 34 OK 11 100 - 11 - 8231/1.8=3, 3.2/9750=2 HB3 GLN 86 - HB3 SER 34 lone 6 92 - 7 - 8231/1.8=2 HB3 GLU 56 - HB3 SER 34 lone 5 91 - 5 - 8231/1.8=1 HB VAL 76 - HB3 SER 34 lone 3 70 - 4 - HB ILE 23 - HB3 SER 34 lone 2 59 - 4 - Peak 9125 from cnoeabs.peaks (2.17, 3.65, 64.80 ppm; 4.57 A): 2 out of 12 assignments used, quality = 0.97: HB2 PRO 35 + HB3 SER 34 OK 91 99 - 92 - 2.3/8557=22, ~10945=19...(21) HG3 GLN 27 + HB3 SER 34 OK 66 99 - 67 - 1.8/8557=14, 4.9/9115=12...(16) HG2 GLU 63 - HB3 SER 34 OK 34 100 - 34 - 9123/1.8=5, 3.0/8235=4...(13) HG3 GLU 63 - HB3 SER 34 OK 34 100 - 34 - 9123/1.8=5, 3.0/8235=4...(13) HG2 GLU 110 - HB3 SER 34 OK 23 99 - 24 - 3.0/9124=5, ~8231=4...(7) HB VAL 102 - HB3 SER 34 OK 15 96 - 16 - 8195/10350=2, 9123/1.8=2...(7) HG3 GLN 96 - HB3 SER 34 OK 12 82 - 14 - 2670/4.9=4, 970/4.9=3...(6) HB3 GLU 94 - HB3 SER 34 lone 3 88 - 4 - HG12 ILE 90 - HB3 SER 34 lone 3 61 - 6 - 1.8/8235=1 HG2 GLU 94 - HB3 SER 34 lone 3 82 - 4 - HB3 GLU 54 - HB3 SER 34 lone 2 77 - 3 - HB2 ASN 20 - HB3 SER 34 lone 2 63 - 3 - Peak 9132 from cnoeabs.peaks (5.30, 1.76, 31.95 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.81: HA ASP 26 + HB3 PRO 35 OK 72 98 - 74 - 10941/2.3=24...(11) HA PHE 10 + HB3 PRO 35 OK 32 91 - 35 - 10941/2.3=15, 9152/3.9=8...(7) Peak 9137 from cnoeabs.peaks (9.02, 3.75, 50.66 ppm; 5.31 A): 2 out of 2 assignments used, quality = 1.00: H SER 34 + HD3 PRO 35 OK 99 99 - 100 - 4.8=100 H ASP 26 + HD3 PRO 35 OK 48 91 - 53 - ~9132=17, ~11278=9...(11) Peak 9138 from cnoeabs.peaks (8.99, 3.70, 50.66 ppm; 5.50 A): 2 out of 3 assignments used, quality = 0.98: H SER 34 + HD2 PRO 35 OK 94 94 - 100 - 4.8=100 H ASP 26 + HD2 PRO 35 OK 60 100 - 60 - ~9132=18, 4.7/8981=11...(13) H ILE 11 - HD2 PRO 35 OK 14 84 - 17 - 8065/3.6=7, 8065/961=2...(4) Peak 9139 from cnoeabs.peaks (7.82, 1.76, 31.95 ppm; 4.67 A): 3 out of 4 assignments used, quality = 0.78: H THR 37 + HB3 PRO 35 OK 64 100 - 64 - 6447/3.9=25, 8268/2.3=19...(11) HE22 GLN 49 + HB3 PRO 35 OK 21 95 - 22 - 6575/2.3=5, 6445/3.9=3...(7) H ARG 66 + HB3 PRO 35 OK 21 96 - 22 - 1024/4.9=6, 6445/3.9=5...(5) HD22 ASN 71 - HB3 PRO 35 lone 3 84 - 3 - Peak 9140 from cnoeabs.peaks (9.19, 1.46, 44.48 ppm; 4.53 A): 3 out of 4 assignments used, quality = 0.91: H GLN 27 + HB2 LEU 36 OK 73 99 - 74 - 8997=20, 9141/1.8=15...(18) H LEU 12 + HB2 LEU 36 OK 47 84 - 57 - 9141/1.8=10, 9142/3.1=8...(23) H TRP 16 + HB2 LEU 36 OK 40 98 - 40 - 9141/1.8=9, 9142/3.1=7...(11) HE1 TRP 80 - HB2 LEU 36 lone 4 96 - 4 - 5.0/10908=1 Peak 9141 from cnoeabs.peaks (9.19, 1.75, 44.48 ppm; 4.82 A): 3 out of 4 assignments used, quality = 0.93: H GLN 27 + HB3 LEU 36 OK 74 99 - 75 - 9140/1.8=19, 8996=16...(18) H LEU 12 + HB3 LEU 36 OK 50 84 - 60 - 9140/1.8=12, 9142/3.1=9...(19) H TRP 16 + HB3 LEU 36 OK 43 98 - 44 - 9140/1.8=10, 9142/3.1=8...(11) HE1 TRP 80 - HB3 LEU 36 lone 4 96 - 4 - 9140/1.8=1 Peak 9142 from cnoeabs.peaks (9.17, 1.15, 24.55 ppm; 4.33 A): 3 out of 4 assignments used, quality = 0.95: H GLN 27 + QD1 LEU 36 OK 80 99 - 81 - 4.7/9143=15, 8998=12...(24) H LEU 12 + QD1 LEU 36 OK 56 100 - 57 - 3.0/1058=8, 9140/3.1=7...(22) H TRP 16 + QD1 LEU 36 OK 46 100 - 46 - 2.9/1058=7, 4.9/8251=7...(15) HE1 TRP 80 - QD1 LEU 36 lone 4 68 - 6 - 5.0/11244=2 Peak 9143 from cnoeabs.peaks (9.02, 1.15, 24.55 ppm; 4.52 A): 2 out of 2 assignments used, quality = 0.82: H ASP 26 + QD1 LEU 36 OK 74 91 - 82 - 3.0/9159=14, 8982=12...(24) H SER 34 + QD1 LEU 36 OK 28 99 - 29 - 4.8/9163=5, 9145/2.1=5...(11) Peak 9145 from cnoeabs.peaks (9.00, 0.79, 25.52 ppm; 5.13 A): 3 out of 3 assignments used, quality = 0.96: H ASP 26 + QD2 LEU 36 OK 88 100 - 88 - 9143/2.1=24, 3.0/9161=21...(24) H ILE 11 + QD2 LEU 36 OK 46 77 - 60 - 3.6/9161=16, 4.5/8238=13...(19) H SER 34 + QD2 LEU 36 OK 34 97 - 36 - 9143/2.1=9, 4.8/9162=8...(11) Peak 9146 from cnoeabs.peaks (7.44, 0.79, 25.52 ppm; 3.86 A): 4 out of 6 assignments used, quality = 0.86: HZ2 TRP 60 + QD2 LEU 36 OK 71 93 - 76 - 8239/2.1=23, ~10352=15...(18) H VAL 25 + QD2 LEU 36 OK 42 100 - 42 - 8239/2.1=12, 4.0/8247=8...(11) H GLY 97 + QD2 LEU 36 OK 11 95 - 11 - 8239/2.1=3, 3.6/9162=2 HZ2 TRP 16 + QD2 LEU 36 OK 10 81 - 13 - 8239/2.1=3, 11238/3.1=2...(4) HZ3 TRP 16 - QD2 LEU 36 lone 8 100 - 8 - 8239/2.1=2, 6.6/10709=1 HE22 GLN 89 - QD2 LEU 36 lone 4 99 - 4 - Peak 9147 from cnoeabs.peaks (6.69, 0.79, 25.52 ppm; 4.98 A): 2 out of 2 assignments used, quality = 0.79: HE22 GLN 27 + QD2 LEU 36 OK 71 100 - 71 - 9148/2.1=33, 1.7/9149=19...(10) HD1 TRP 48 + QD2 LEU 36 OK 27 98 - 28 - 9148/2.1=10, 9325=3...(6) Peak 9148 from cnoeabs.peaks (6.70, 1.15, 24.55 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.75: HE22 GLN 27 + QD1 LEU 36 OK 69 100 - 69 - 9147/2.1=22, 1.7/9150=20...(11) HD1 TRP 48 + QD1 LEU 36 OK 21 100 - 21 - 9147/2.1=9, 5.0/9336=2...(7) Peak 9149 from cnoeabs.peaks (7.16, 0.79, 25.52 ppm; 4.23 A): 4 out of 6 assignments used, quality = 0.85: HE21 GLN 27 + QD2 LEU 36 OK 59 97 - 61 - 1.7/9147=21, ~9148=19...(9) HD1 TRP 60 + QD2 LEU 36 OK 43 68 - 64 - ~10352=20, 9150/2.1=12...(15) QD PHE 40 + QD2 LEU 36 OK 23 68 - 34 - 9150/2.1=5, 2.2/8238=4...(12) HD1 TRP 16 + QD2 LEU 36 OK 14 100 - 14 - 9150/2.1=4, 4.6/1050=4...(4) QD PHE 104 - QD2 LEU 36 lone 6 98 - 6 - 9150/2.1=2 HD2 HIS 59 - QD2 LEU 36 lone 1 63 - 1 - Peak 9150 from cnoeabs.peaks (7.16, 1.15, 24.55 ppm; 3.80 A): 4 out of 6 assignments used, quality = 0.81: HE21 GLN 27 + QD1 LEU 36 OK 58 97 - 60 - 1.7/9148=22, 9149/2.1=12...(10) HD1 TRP 60 + QD1 LEU 36 OK 37 68 - 55 - 2.6/10352=25...(12) QD PHE 40 + QD1 LEU 36 OK 17 68 - 25 - 9149/2.1=5, 3.7/9158=4...(8) HD1 TRP 16 + QD1 LEU 36 OK 12 100 - 12 - 4.6/1058=3, 5.4/9142=3...(4) QD PHE 104 - QD1 LEU 36 lone 6 98 - 6 - 9149/2.1=1 HD2 HIS 59 - QD1 LEU 36 lone 1 63 - 1 - Peak 9154 from cnoeabs.peaks (5.32, 1.46, 44.48 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.96: HA ASP 26 + HB2 LEU 36 OK 90 100 - 90 - 8547/4.0=26, 9179/4.6=20...(22) HA PHE 10 + HB2 LEU 36 OK 63 100 - 63 - 9161/3.1=16, 9159/3.1=12...(15) Peak 9155 from cnoeabs.peaks (5.03, 1.75, 44.48 ppm; 4.53 A): 3 out of 4 assignments used, quality = 0.95: HA GLN 27 + HB3 LEU 36 OK 75 100 - 75 - 2.9/9141=13, 9158/3.1=12...(26) HA PRO 35 + HB3 LEU 36 OK 66 97 - 69 - 8268/4.6=12, 10946=11...(18) HA PHE 40 + HB3 LEU 36 OK 43 100 - 43 - 10401/1.8=6, 9158/3.1=6...(13) HA LEU 17 - HB3 LEU 36 OK 22 91 - 24 - 10302/3.0=5, 8268/4.6=4...(6) Peak 9156 from cnoeabs.peaks (5.33, 1.75, 44.48 ppm; 4.63 A): 3 out of 4 assignments used, quality = 0.97: HA ASP 26 + HB3 LEU 36 OK 85 96 - 88 - 8547/4.0=23, 9154/1.8=21...(22) HA PHE 10 + HB3 LEU 36 OK 60 100 - 60 - 9154/1.8=15, 9161/3.1=15...(15) HG1 THR 37 + HB3 LEU 36 OK 46 70 - 67 - 4.1/9157=24, 4.7/1040=13...(12) HA VAL 14 - HB3 LEU 36 OK 19 65 - 29 - 3.2/10852=6, 3.2/8245=4...(9) Peak 9157 from cnoeabs.peaks (4.89, 1.75, 44.48 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.83: HA THR 37 + HB3 LEU 36 OK 83 100 - 84 - 3.0/1040=21, ~1032=15...(19) Peak 9158 from cnoeabs.peaks (5.04, 1.15, 24.55 ppm; 4.47 A): 3 out of 4 assignments used, quality = 0.97: HA GLN 27 + QD1 LEU 36 OK 83 98 - 85 - 2.9/9142=14, 5.8/9148=13...(35) HA PRO 35 + QD1 LEU 36 OK 67 100 - 68 - 3.6/1057=17, 2.3/9164=13...(16) HA PHE 40 + QD1 LEU 36 OK 38 98 - 39 - 9160/2.1=6, 9155/3.1=6...(13) HA LEU 17 - QD1 LEU 36 OK 24 98 - 24 - 10302/4.0=4, 9160/2.1=4...(4) Peak 9159 from cnoeabs.peaks (5.32, 1.15, 24.55 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.96: HA ASP 26 + QD1 LEU 36 OK 86 99 - 87 - 3.0/9143=25, 9161/2.1=21...(25) HA PHE 10 + QD1 LEU 36 OK 71 100 - 71 - 9161/2.1=18, 3.7/8241=14...(21) HG1 THR 37 - QD1 LEU 36 OK 36 61 - 59 - 3.0/8260=14, 4.7/1064=11...(11) Peak 9160 from cnoeabs.peaks (5.04, 0.79, 25.52 ppm; 5.02 A): 3 out of 4 assignments used, quality = 0.97: HA GLN 27 + QD2 LEU 36 OK 85 95 - 89 - 9158/2.1=17, 5.8/9147=15...(36) HA PRO 35 + QD2 LEU 36 OK 67 100 - 67 - 9158/2.1=14...(13) HA PHE 40 + QD2 LEU 36 OK 46 96 - 48 - 9158/2.1=8, 9155/3.1=7...(15) HA LEU 17 - QD2 LEU 36 OK 29 99 - 29 - 9158/2.1=5, 10302/4.0=5...(7) Peak 9161 from cnoeabs.peaks (5.32, 0.79, 25.52 ppm; 4.56 A): 2 out of 2 assignments used, quality = 0.95: HA ASP 26 + QD2 LEU 36 OK 82 100 - 82 - 8547/4.7=19, 9154/3.1=17...(23) HA PHE 10 + QD2 LEU 36 OK 71 100 - 71 - 9159/2.1=13, 3.7/8238=12...(19) Peak 9162 from cnoeabs.peaks (3.71, 0.79, 25.52 ppm; 4.50 A): 6 out of 8 assignments used, quality = 0.95: HD2 PRO 35 + QD2 LEU 36 OK 63 97 - 65 - 2.3/10351=14, ~8254=11...(17) HA LEU 55 + QD2 LEU 36 OK 63 100 - 63 - 3.9/8248=12, 9163/2.1=6...(29) HA LEU 83 + QD2 LEU 36 OK 22 88 - 25 - 3.7/10874=4, 3.8/10570=4...(8) HA GLU 63 + QD2 LEU 36 OK 22 65 - 33 - 9163/2.1=4, 5.0/10874=3...(15) HA GLN 96 + QD2 LEU 36 OK 21 97 - 21 - 9163/2.1=3, 3.6/9146=2...(5) HA GLN 50 + QD2 LEU 36 OK 19 99 - 19 - 3.9/10351=3, 9163/2.1=2...(6) HB2 SER 34 - QD2 LEU 36 poor 10 77 - 13 - 4.0/9145=5, 9122/10351=1...(4) HB3 SER 38 - QD2 LEU 36 lone 6 99 - 6 - 9184/8247=1 Peak 9163 from cnoeabs.peaks (3.69, 1.15, 24.55 ppm; 4.74 A): 3 out of 10 assignments used, quality = 0.94: HD2 PRO 35 + QD1 LEU 36 OK 73 100 - 74 - 2.3/8254=17, 3.0/9164=12...(19) HA LEU 55 + QD1 LEU 36 OK 63 95 - 67 - 3.9/8250=11, 9162/2.1=10...(30) HA GLU 63 + QD1 LEU 36 OK 38 95 - 41 - 1964/3.1=4, 9162/2.1=3...(14) HA GLN 96 - QD1 LEU 36 OK 25 100 - 25 - 9162/2.1=3, 3.6/8239=3...(6) HA LEU 83 - QD1 LEU 36 OK 23 100 - 23 - 3.7/10873=4, 9162/2.1=3...(7) HA GLN 50 - QD1 LEU 36 OK 23 99 - 23 - 3.9/8254=3, 9162/2.1=3...(6) HB3 PHE 79 - QD1 LEU 36 OK 14 87 - 16 - 2512/4.0=2, 3.0/1058=2...(4) HB3 SER 34 - QD1 LEU 36 OK 13 61 - 21 - 4.0/9143=8, 8557/8254=2...(6) HA2 GLY 97 - QD1 LEU 36 OK 10 85 - 12 - 3.0/8239=3, ~9146=2...(4) HB3 SER 38 - QD1 LEU 36 lone 8 99 - 8 - 9184/8260=2 Peak 9164 from cnoeabs.peaks (2.19, 1.15, 24.55 ppm; 4.18 A): 2 out of 8 assignments used, quality = 0.93: HB2 PRO 35 + QD1 LEU 36 OK 75 99 - 77 - 2.3/8254=15, 3.9/1057=14...(24) HG3 GLN 27 + QD1 LEU 36 OK 71 99 - 72 - 3.5/9148=19, 1.8/8254=15...(18) HG2 GLU 63 - QD1 LEU 36 OK 25 91 - 27 - 4.1/9163=3, 3.0/8253=2...(10) HG3 GLU 63 - QD1 LEU 36 OK 24 90 - 27 - 4.1/9163=3, 3.0/8253=2...(10) HG3 GLN 96 - QD1 LEU 36 OK 15 100 - 15 - 4.2/9163=2, 4.9/8239=1...(4) HB VAL 102 - QD1 LEU 36 OK 12 100 - 12 - 741/9148=2, 2.1/8528=1 HG2 GLU 110 - QD1 LEU 36 lone 4 79 - 6 - HB2 ASN 20 - QD1 LEU 36 lone 3 96 - 3 - Peak 9165 from cnoeabs.peaks (3.00, 0.79, 25.52 ppm; 4.32 A): 3 out of 8 assignments used, quality = 0.95: HE3 LYS 58 + QD2 LEU 36 OK 88 100 - 89 - 8242/2.1=23, 1.8/9166=17...(29) HB2 ASN 68 + QD2 LEU 36 OK 34 100 - 34 - 8242/2.1=5, 9167/2.1=4...(11) HB3 ASN 68 + QD2 LEU 36 OK 34 100 - 34 - 8242/2.1=5, 9167/2.1=4...(11) HB3 PHE 41 - QD2 LEU 36 OK 21 79 - 27 - 8242/2.1=5, 4.0/1049=4...(9) HB2 TRP 60 - QD2 LEU 36 OK 20 71 - 28 - 3.9/9149=8, 6.5/9146=7...(6) HB2 PHE 99 - QD2 LEU 36 OK 18 90 - 20 - 8242/2.1=4, 3.3/8237=3...(8) HD3 ARG 44 - QD2 LEU 36 OK 13 79 - 16 - 8242/2.1=2, 9167/2.1=2...(7) HD2 ARG 44 - QD2 LEU 36 OK 12 77 - 16 - 8242/2.1=2, 9167/2.1=1...(7) Peak 9166 from cnoeabs.peaks (2.85, 0.79, 25.52 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.93: HE2 LYS 58 + QD2 LEU 36 OK 88 99 - 89 - ~8242=17, 3.0/10874=17...(27) HB2 PHE 10 + QD2 LEU 36 OK 44 70 - 64 - 2.5/8238=15, 3.0/9161=14...(16) HE2 LYS 88 - QD2 LEU 36 OK 23 82 - 28 - 8243/2.1=4, ~8243=4...(9) HE3 LYS 88 - QD2 LEU 36 OK 21 75 - 27 - 8243/2.1=4, ~8243=4...(9) HB2 ASN 78 - QD2 LEU 36 lone 8 99 - 8 - HB3 ASN 108 - QD2 LEU 36 lone 4 85 - 5 - Peak 9167 from cnoeabs.peaks (3.01, 1.57, 27.00 ppm; 4.28 A): 6 out of 24 assignments used, quality = 0.95: HE3 LYS 58 + HG LEU 36 OK 85 100 - 85 - 8242/2.1=23, ~8243=14...(27) HB3 ASN 68 + HG LEU 36 OK 22 100 - 22 - 9165/2.1=5, 8242/2.1=5...(6) HB2 ASN 68 + HG LEU 36 OK 22 100 - 22 - 9165/2.1=5, 8242/2.1=5...(6) HB3 PHE 41 + HG LEU 36 OK 19 91 - 21 - 8242/2.1=5, 9165/2.1=3...(9) HB2 PHE 99 + HG LEU 36 OK 15 97 - 15 - 8242/2.1=4, 9165/2.1=3...(7) HE3 LYS 58 + HG LEU 109 OK 12 59 - 20 - 1.8/8560=2, 1842/3.0=2...(9) HD3 ARG 44 - HG LEU 36 poor 9 63 - 14 - 8242/2.1=2, 9165/2.1=2...(5) HD2 ARG 44 - HG LEU 36 poor 9 61 - 14 - 8242/2.1=2, 9165/2.1=2...(5) HB2 PHE 99 - HG LEU 12 poor 7 44 - 15 - ~10914=4, 10166/2.1=2...(8) HE3 LYS 58 - HG LEU 12 lone 3 48 - 6 - HB3 HIS 7 - HG LEU 36 lone 3 65 - 4 - HB3 HIS 7 - HG LEU 12 lone 2 25 - 8 - ~8679=1, 8681/2.1=1, 85/3.7=1 HB3 PHE 41 - HG LEU 109 lone 1 48 - 3 - HB2 PHE 99 - HG LEU 109 lone 1 54 - 2 - HB2 ASN 68 - HG LEU 109 lone 1 59 - 2 - HB3 ASN 68 - HG LEU 109 lone 1 59 - 2 - HB3 PHE 41 - HG LEU 12 lone 1 39 - 3 - HD3 ARG 44 - HG LEU 109 lone 1 30 - 3 - HD2 ARG 44 - HG LEU 109 lone 1 29 - 3 - HB2 ASN 68 - HG LEU 12 lone 1 48 - 2 - HB3 ASN 68 - HG LEU 12 lone 1 48 - 2 - HB3 HIS 7 - HG LEU 109 lone 1 32 - 3 - HD3 ARG 44 - HG LEU 12 lone 0 24 - 2 - HD2 ARG 44 - HG LEU 12 lone 0 23 - 2 - Peak 9168 from cnoeabs.peaks (1.97, 1.75, 44.48 ppm; 5.02 A): 4 out of 18 assignments used, quality = 0.99: HB2 GLN 27 + HB3 LEU 36 OK 78 100 - 78 - 3.0/9155=14, 4.0/9141=13...(23) HB3 GLN 27 + HB3 LEU 36 OK 77 99 - 78 - 3.0/9155=14, 4.0/9141=13...(23) HB ILE 90 + HB3 LEU 36 OK 52 94 - 55 - 10682/1.8=6, 8253/3.1=4...(24) HG13 ILE 90 + HB3 LEU 36 OK 46 96 - 48 - 8255/1.8=5, ~10682=4...(25) HB VAL 69 - HB3 LEU 36 OK 36 100 - 36 - 8255/1.8=4, 9169/3.1=3...(15) HB3 LEU 70 - HB3 LEU 36 OK 33 92 - 36 - 8255/1.8=3, 9169/3.1=3...(17) HB2 LYS 31 - HB3 LEU 36 OK 29 99 - 29 - 8253/3.1=3, ~9095=3...(12) HB3 GLU 63 - HB3 LEU 36 OK 26 84 - 31 - 3.0/1964=4, ~9163=3...(15) HB2 GLU 54 - HB3 LEU 36 OK 16 98 - 16 - 4.6/6705=4, ~1622=2...(6) HG3 PRO 100 - HB3 LEU 36 lone 8 100 - 8 - HG2 PRO 100 - HB3 LEU 36 lone 8 100 - 8 - HB2 GLU 94 - HB3 LEU 36 lone 7 99 - 7 - HB3 PRO 100 - HB3 LEU 36 lone 6 84 - 7 - HB2 GLN 72 - HB3 LEU 36 lone 5 88 - 6 - 8075/8777=1 HB3 GLN 89 - HB3 LEU 36 lone 5 96 - 5 - HB3 GLU 101 - HB3 LEU 36 lone 3 90 - 4 - HB VAL 6 - HB3 LEU 36 lone 3 85 - 4 - HB3 GLN 19 - HB3 LEU 36 lone 2 99 - 2 - Peak 9169 from cnoeabs.peaks (1.97, 0.79, 25.52 ppm; 3.84 A): 3 out of 18 assignments used, quality = 0.94: HB2 GLN 27 + QD2 LEU 36 OK 70 100 - 70 - 4.5/9147=11, 8253/2.1=9...(24) HB3 GLN 27 + QD2 LEU 36 OK 69 99 - 70 - 4.5/9147=11, 8253/2.1=9...(24) HB ILE 90 + QD2 LEU 36 OK 37 94 - 39 - 8253/2.1=4, 10682/3.1=3...(20) HG13 ILE 90 - QD2 LEU 36 OK 31 96 - 32 - 8253/2.1=3, 3.8/1050=3...(16) HB VAL 69 - QD2 LEU 36 OK 30 100 - 30 - 8253/2.1=3, 2.1/2191=3...(13) HB2 LYS 31 - QD2 LEU 36 OK 28 99 - 29 - 3.0/10874=4, 3.0/9095=4...(10) HB3 LEU 70 - QD2 LEU 36 OK 27 92 - 29 - 8253/2.1=3, 1.8/10872=2...(12) HB3 GLU 63 - QD2 LEU 36 OK 19 84 - 23 - 8253/2.1=2, 3.0/9162=2...(11) HB2 GLU 54 - QD2 LEU 36 poor 10 98 - 10 - 4.6/6704=1, 9192/8247=1 HG2 PRO 100 - QD2 LEU 36 lone 6 100 - 6 - HG3 PRO 100 - QD2 LEU 36 lone 6 100 - 6 - HB2 GLN 72 - QD2 LEU 36 lone 6 88 - 7 - HB2 GLU 94 - QD2 LEU 36 lone 6 99 - 6 - HB3 PRO 100 - QD2 LEU 36 lone 5 84 - 6 - HB3 GLN 89 - QD2 LEU 36 lone 5 96 - 5 - 4.7/7611=1 HB3 GLU 101 - QD2 LEU 36 lone 3 90 - 3 - HB VAL 6 - QD2 LEU 36 lone 2 85 - 2 - HB3 GLN 19 - QD2 LEU 36 lone 2 99 - 2 - Peak 9170 from cnoeabs.peaks (0.98, 1.15, 24.55 ppm; 2.92 A): 5 out of 7 assignments used, quality = 0.84: QG1 VAL 25 + QD1 LEU 36 OK 52 99 - 53 - 8247/2.1=9, 4.1/9143=7...(14) QG2 THR 37 + QD1 LEU 36 OK 47 98 - 48 - 8260=12, 8247/2.1=8...(13) HB2 LEU 15 + QD1 LEU 36 OK 17 82 - 21 - 3.1/8251=5, 8247/2.1=3...(7) HG13 ILE 28 + QD1 LEU 36 OK 16 77 - 21 - 8247/2.1=4, 8245/3.1=2...(7) QG1 VAL 14 + QD1 LEU 36 OK 11 65 - 17 - 8247/2.1=2, 8245/3.1=2...(5) QG2 THR 33 - QD1 LEU 36 poor 8 71 - 11 - 4.1/9143=3, 8247/2.1=1 QG2 THR 74 - QD1 LEU 36 lone 5 90 - 6 - 8247/2.1=1 Peak 9171 from cnoeabs.peaks (7.78, 4.88, 59.08 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.65: H THR 37 + HA THR 37 OK 65 65 - 100 - 3.0=100 HD22 ASN 71 - HA THR 37 lone 7 100 - 6 - 6981/3.0=1, 4.4/1067=1, ~6975=1 H GLN 72 - HA THR 37 lone 3 96 - 3 - 3.6/1067=2, 6991/3.0=1 H VAL 102 - HA THR 37 lone 1 92 - 2 - Peak 9172 from cnoeabs.peaks (7.43, 4.59, 72.20 ppm; 5.13 A): 3 out of 6 assignments used, quality = 0.77: H VAL 25 + HB THR 37 OK 64 95 - 67 - 8266/2.1=25, 8959/2.8=21...(8) HE22 GLN 89 + HB THR 37 OK 28 100 - 28 - 1.7/10091=17, 8266/2.1=7...(4) H GLY 97 + HB THR 37 OK 12 100 - 12 - 8266/2.1=4, 8267/3.9=2 HZ2 TRP 60 - HB THR 37 poor 10 77 - 13 - 8266/2.1=6, 8267/3.9=5 HZ3 TRP 16 - HB THR 37 lone 6 99 - 6 - 8266/2.1=2, 8267/3.9=1 HZ2 TRP 16 - HB THR 37 lone 3 59 - 6 - 8267/3.9=2, 8266/2.1=2 Peak 9173 from cnoeabs.peaks (7.08, 4.59, 72.20 ppm; 3.55 A): 2 out of 8 assignments used, quality = 0.71: QE PHE 40 + HB THR 37 OK 47 93 - 51 - 8265/2.1=13, 10395=8...(13) HZ PHE 40 + HB THR 37 OK 46 100 - 46 - 8265/2.1=11, 2.2/10395=8...(11) QE PHE 99 - HB THR 37 lone 6 65 - 8 - 8265/2.1=2, 10881/4.3=2, 10395=1 H LYS 98 - HB THR 37 lone 5 88 - 6 - 8265/2.1=2, 4.5/9172=1 HH2 TRP 48 - HB THR 37 lone 5 99 - 5 - 5.0/9339=1, 8265/2.1=1 HE22 GLN 72 - HB THR 37 lone 4 87 - 5 - 8265/2.1=2 HD21 ASN 68 - HB THR 37 lone 3 77 - 4 - 8265/2.1=2 HD2 HIS 59 - HB THR 37 lone 0 59 - 1 - Peak 9176 from cnoeabs.peaks (8.46, 1.00, 19.20 ppm; 4.72 A): 4 out of 6 assignments used, quality = 0.80: H LEU 55 + QG2 THR 37 OK 63 95 - 67 - 4.6/9189=15, 4.5/8258=15...(11) H ASN 78 + QG2 THR 37 OK 24 100 - 24 - 4.1/9187=5, 9988=3...(9) H THR 74 + QG2 THR 37 OK 17 97 - 18 - 7040/2.1=6, 4.0/9183=3...(4) H ALA 22 + QG2 THR 37 OK 16 100 - 16 - ~8133=3, ~8132=2...(5) H ASP 82 - QG2 THR 37 lone 8 100 - 8 - 10393/8264=1, 1652/8343=1 H HIS 7 - QG2 THR 37 lone 5 97 - 5 - Peak 9178 from cnoeabs.peaks (5.37, 4.59, 72.20 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HG1 THR 37 + HB THR 37 OK 100 100 - 100 - 2.8=100 HA VAL 14 - HB THR 37 OK 28 100 - 28 - 9180/2.1=8, 11137/3.9=5...(9) Peak 9180 from cnoeabs.peaks (5.36, 1.00, 19.20 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HG1 THR 37 + QG2 THR 37 OK 100 100 - 100 - 3.0=100 HA VAL 14 - QG2 THR 37 OK 29 100 - 28 - 9178/2.1=7, 11137/4.1=4...(9) Peak 9181 from cnoeabs.peaks (4.59, 3.49, 63.43 ppm; 4.95 A): 1 out of 12 assignments used, quality = 0.89: HB THR 37 + HB2 SER 38 OK 89 100 - 89 - 3.0/8273=41, 1074/3.9=34...(10) HA ASN 71 - HB2 SER 38 lone 10 100 - 10 - 6461/3.9=3, 2254/3.0=1 HA PHE 41 - HA PRO 43 poor 9 41 - 22 - 6509/4.8=20 HA ILE 11 - HB2 SER 38 lone 8 93 - 9 - 6461/3.9=3, 1067/8273=1 HA PHE 41 - HB2 SER 38 lone 6 85 - 7 - 6461/3.9=2, 1067/8273=1 HA THR 8 - HB2 SER 38 lone 6 100 - 5 - 6461/3.9=1 HB THR 37 - HA PRO 43 lone 4 55 - 8 - 6509/4.8=2, 9190=1, 4.3/6464=1 HA ASN 71 - HA PRO 43 lone 3 54 - 5 - 6509/4.8=1 HA ILE 11 - HA PRO 43 lone 2 47 - 5 - HA ASP 18 - HB2 SER 38 lone 2 68 - 3 - HA THR 8 - HA PRO 43 lone 1 55 - 3 - HA ASP 18 - HA PRO 43 lone 0 31 - 1 - Peak 9182 from cnoeabs.peaks (4.25, 4.59, 72.20 ppm; 4.23 A): 4 out of 10 assignments used, quality = 0.93: HA SER 38 + HB THR 37 OK 79 98 - 81 - 3.0/1074=33, ~1079=17...(10) HA ALA 24 + HB THR 37 OK 51 100 - 51 - 8955/2.8=14, 8939/2.1=13...(11) HB THR 74 + HB THR 37 OK 19 85 - 22 - 2339=8, 4.0/7040=4...(5) HA ILE 28 + HB THR 37 OK 11 100 - 11 - 9056/2.1=2, 4.1/9046=1 HA VAL 29 - HB THR 37 poor 10 95 - 10 - 9071=2, 9183/2.1=1...(5) HA VAL 102 - HB THR 37 lone 10 99 - 10 - 9183/2.1=2, 9071=1, 3.2/9193=1 HA LEU 109 - HB THR 37 lone 9 99 - 9 - 9183/2.1=2, ~8261=1, ~8262=1 HA ALA 47 - HB THR 37 lone 8 87 - 9 - 9183/2.1=2, 6463/4.3=1 HA3 GLY 106 - HB THR 37 lone 1 94 - 2 - HA ASN 87 - HB THR 37 lone 1 81 - 2 - Peak 9183 from cnoeabs.peaks (4.24, 1.00, 19.20 ppm; 4.65 A): 2 out of 10 assignments used, quality = 0.96: HA SER 38 + QG2 THR 37 OK 89 100 - 89 - 3.0/1079=34, ~1074=24...(11) HA ALA 24 + QG2 THR 37 OK 65 97 - 67 - 8939=20, 3.6/8266=20...(12) HB THR 74 - QG2 THR 37 OK 25 98 - 25 - 2339/2.1=9, 4.0/9176=3...(7) HA ILE 28 - QG2 THR 37 OK 17 98 - 17 - 9056=3, 9182/2.1=2...(5) HA ALA 47 - QG2 THR 37 OK 14 99 - 14 - 9182/2.1=2, 1342=2...(7) HA VAL 102 - QG2 THR 37 OK 13 100 - 13 - 9182/2.1=2, 9056=1...(4) HA LEU 109 - QG2 THR 37 OK 13 91 - 14 - 3.0/8261=2, 3.0/8262=2...(5) HA VAL 29 - QG2 THR 37 OK 12 100 - 12 - 9071/2.1=2, 3.0/9060=2 HA3 GLY 106 - QG2 THR 37 lone 2 100 - 2 - HA HIS 59 - QG2 THR 37 lone 2 77 - 2 - Peak 9184 from cnoeabs.peaks (3.70, 1.00, 19.20 ppm; 4.61 A): 2 out of 9 assignments used, quality = 0.93: HB3 SER 38 + QG2 THR 37 OK 85 100 - 85 - 8274/3.2=35, 1090/4.0=33...(10) HA LEU 55 + QG2 THR 37 OK 53 99 - 53 - 3.9/8258=16, 3.0/9176=15...(9) HA GLN 50 - QG2 THR 37 OK 24 100 - 24 - 6465/4.0=5, 3.6/6620=3...(7) HA GLU 63 - QG2 THR 37 OK 17 85 - 20 - 1962/4.1=5, 3.0/9192=2...(6) HA GLN 96 - QG2 THR 37 OK 16 100 - 16 - 3.6/8266=3, 3.0/8263=2...(4) HD2 PRO 35 - QG2 THR 37 OK 14 100 - 14 - 4.8/6427=2, 3.0/8263=1...(5) HA LEU 83 - QG2 THR 37 lone 9 98 - 9 - HA2 GLY 97 - QG2 THR 37 poor 8 71 - 11 - 3.0/8266=4, ~9172=2, 3.6/8265=2 HB3 PHE 79 - QG2 THR 37 lone 4 73 - 5 - 6465/4.0=1 Peak 9185 from cnoeabs.peaks (3.48, 1.00, 19.20 ppm; 4.42 A): 3 out of 8 assignments used, quality = 0.94: HB2 SER 38 + QG2 THR 37 OK 81 100 - 81 - 8273/3.2=33, 1085/4.0=30...(9) HA LEU 51 + QG2 THR 37 OK 53 98 - 54 - 10427=17, 3.9/8259=8...(15) HA ARG 66 + QG2 THR 37 OK 38 87 - 44 - 3.0/1075=8, 3.0/8263=6...(11) HA GLN 49 - QG2 THR 37 OK 20 84 - 24 - 10427=5, 3.0/9188=3...(8) HA ALA 95 - QG2 THR 37 OK 13 100 - 13 - 9190/2.1=2, 9461/8343=1 HB3 TRP 80 - QG2 THR 37 lone 7 99 - 7 - HA PRO 43 - QG2 THR 37 lone 4 70 - 6 - HA VAL 76 - QG2 THR 37 lone 3 59 - 5 - 3.2/8258=1 Peak 9186 from cnoeabs.peaks (3.00, 1.00, 19.20 ppm; 4.00 A): 2 out of 8 assignments used, quality = 0.58: HE3 LYS 58 + QG2 THR 37 OK 49 100 - 49 - 1.8/9187=17, 9555=17...(11) HB3 PHE 41 + QG2 THR 37 OK 18 85 - 21 - 9555=5, ~1149=3...(6) HB2 ASN 68 - QG2 THR 37 lone 7 100 - 7 - 9783/4.1=2, 3.5/8265=1 HB3 ASN 68 - QG2 THR 37 lone 7 100 - 7 - 9783/4.1=2, 3.5/8265=1 HB2 PHE 99 - QG2 THR 37 lone 4 94 - 5 - 4.5/8265=2 HD3 ARG 44 - QG2 THR 37 lone 2 71 - 3 - HD2 ARG 44 - QG2 THR 37 lone 2 70 - 3 - HB2 TRP 60 - QG2 THR 37 lone 2 63 - 3 - 6.5/8266=1 Peak 9187 from cnoeabs.peaks (2.85, 1.00, 19.20 ppm; 4.27 A): 5 out of 6 assignments used, quality = 0.73: HE2 LYS 58 + QG2 THR 37 OK 53 99 - 54 - 1.8/9186=22, 9557=16...(12) HB2 ASN 78 + QG2 THR 37 OK 17 99 - 17 - 4.1/9176=4, 3.5/8515=3...(5) HE2 LYS 88 + QG2 THR 37 OK 12 82 - 15 - 9557=3, 1.8/9557=2...(5) HE3 LYS 88 + QG2 THR 37 OK 11 75 - 14 - 9557=3, 1.8/9557=3...(5) HB2 PHE 10 + QG2 THR 37 OK 10 70 - 14 - 2.5/8265=3, 4.6/8756=3...(5) HB3 ASN 108 - QG2 THR 37 lone 2 85 - 3 - Peak 9188 from cnoeabs.peaks (2.24, 1.00, 19.20 ppm; 3.57 A): 4 out of 14 assignments used, quality = 0.77: HG3 GLU 54 + QG2 THR 37 OK 67 95 - 71 - 8343=32, 1.8/8264=22...(10) HG2 GLN 89 + QG2 THR 37 OK 12 100 - 12 - ~10091=4, 3.5/8266=4...(4) HG3 GLU 94 + QG2 THR 37 OK 12 99 - 12 - 1.8/9189=4, 3.0/9189=3 HG3 GLN 89 + QG2 THR 37 OK 12 99 - 12 - ~10091=4, 3.5/8266=4...(4) HB3 GLN 49 - QG2 THR 37 lone 9 100 - 9 - 3.0/10427=2, 4.5/1075=1 HG2 GLN 96 - QG2 THR 37 lone 5 91 - 6 - 4.9/8266=1, 3.0/8263=1 HB2 GLU 75 - QG2 THR 37 lone 5 84 - 6 - 3.0/8264=2 HB3 GLU 75 - QG2 THR 37 lone 5 82 - 6 - 3.0/8264=2 HG2 GLU 101 - QG2 THR 37 lone 3 61 - 4 - 3.0/8264=1 HB3 GLN 72 - QG2 THR 37 lone 3 70 - 4 - HG3 GLU 101 - QG2 THR 37 lone 3 59 - 4 - 3.0/8264=1 HB2 GLN 86 - QG2 THR 37 lone 2 91 - 2 - HB2 GLN 19 - QG2 THR 37 lone 2 94 - 2 - HB2 ASN 20 - QG2 THR 37 lone 1 70 - 1 - Peak 9189 from cnoeabs.peaks (2.14, 1.00, 19.20 ppm; 3.90 A): 4 out of 7 assignments used, quality = 0.79: HB3 GLU 54 + QG2 THR 37 OK 66 100 - 66 - 3.0/8343=23, 3.0/8264=20...(9) HG12 ILE 90 + QG2 THR 37 OK 15 100 - 15 - 1.8/9192=3, 9475=3...(5) HB3 GLU 94 + QG2 THR 37 OK 15 99 - 15 - 9475=3, 1.8/9192=3...(5) HG2 GLU 94 + QG2 THR 37 OK 14 100 - 14 - 1.8/9188=3, 3.0/9192=2...(5) HG3 GLU 63 - QG2 THR 37 lone 6 75 - 8 - 9666/4.1=2, 3.0/9192=1 HG2 GLU 63 - QG2 THR 37 lone 6 73 - 8 - 9666/4.1=2, 3.0/9192=1 HG2 GLU 110 - QG2 THR 37 lone 1 87 - 1 - Peak 9190 from cnoeabs.peaks (3.48, 4.59, 72.20 ppm; 4.65 A): 4 out of 7 assignments used, quality = 0.94: HB2 SER 38 + HB THR 37 OK 85 99 - 87 - 8273/3.0=37, 3.9/1074=31...(10) HA LEU 51 + HB THR 37 OK 36 99 - 37 - 10427/2.1=14, 3.9/9193=5...(10) HA ARG 66 + HB THR 37 OK 26 92 - 29 - 9185/2.1=7, ~1075=5...(7) HA GLN 49 + HB THR 37 OK 12 90 - 13 - 10427/2.1=4, ~9188=2...(5) HA ALA 95 - HB THR 37 lone 9 100 - 9 - 9185/2.1=2, 6464/4.3=1...(4) HB3 TRP 80 - HB THR 37 lone 5 100 - 5 - 9185/2.1=1 HA PRO 43 - HB THR 37 lone 5 61 - 7 - 4.8/6509=2, 9181=1 Peak 9192 from cnoeabs.peaks (1.96, 1.00, 19.20 ppm; 3.69 A): 6 out of 19 assignments used, quality = 0.81: HB2 GLU 54 + QG2 THR 37 OK 64 100 - 64 - 3.0/8343=21, 1.8/9189=18...(8) HG13 ILE 90 + QG2 THR 37 OK 14 100 - 14 - 1.8/9189=4, 8340=2, 1648/8343=1 HB2 GLU 94 + QG2 THR 37 OK 13 88 - 15 - 1.8/9189=4, 3.0/9189=3...(5) HB2 GLN 27 + QG2 THR 37 OK 11 94 - 12 - 4.0/8999=2, 11168=2...(4) HB3 LEU 70 + QG2 THR 37 OK 11 99 - 11 - 3.1/8259=3, 1.8/8262=1 HB3 GLN 27 + QG2 THR 37 OK 11 91 - 12 - 4.0/8999=2, 11168=2...(4) HB VAL 69 - QG2 THR 37 poor 10 96 - 10 - 11168=2 HB3 GLN 89 - QG2 THR 37 lone 9 100 - 9 - 4.5/8266=3, 3.0/9188=2 HB ILE 90 - QG2 THR 37 poor 9 77 - 11 - 3.0/9189=3, 3.0/8340=2 HB3 GLU 63 - QG2 THR 37 lone 8 97 - 9 - 3.0/9184=2, 8340=1...(4) HB3 GLU 101 - QG2 THR 37 lone 7 99 - 7 - 1.8/8264=2, 8340=1 HB2 LYS 31 - QG2 THR 37 lone 4 90 - 4 - 4.6/9096=2 HG3 PRO 100 - QG2 THR 37 lone 3 100 - 3 - HG2 PRO 100 - QG2 THR 37 lone 3 100 - 3 - HB2 GLN 72 - QG2 THR 37 lone 3 68 - 5 - HG3 PRO 43 - QG2 THR 37 lone 2 75 - 3 - HB VAL 6 - QG2 THR 37 lone 2 63 - 3 - HB3 PRO 100 - QG2 THR 37 lone 2 61 - 3 - 1.8/8264=1 HB3 GLN 19 - QG2 THR 37 lone 2 88 - 2 - Peak 9193 from cnoeabs.peaks (0.87, 4.59, 72.20 ppm; 4.39 A): 4 out of 17 assignments used, quality = 0.79: QG2 VAL 25 + HB THR 37 OK 49 91 - 54 - 4.0/9172=11, 2.1/1073=10...(12) QD1 LEU 51 + HB THR 37 OK 34 99 - 35 - ~8259=8, 3.9/9190=5...(11) QG2 ILE 11 + HB THR 37 OK 27 95 - 28 - 162=3, 2.1/154=3...(12) QD1 LEU 12 + HB THR 37 OK 14 90 - 15 - 9195/3.9=3, 3.1/8783=2...(5) QG1 VAL 69 - HB THR 37 poor 9 87 - 11 - ~11168=2, ~9192=1...(4) HD2 LYS 98 - HB THR 37 lone 8 100 - 8 - ~8259=1, ~8260=1, 9195/3.9=1 QD1 LEU 109 - HB THR 37 lone 7 82 - 9 - 9195/3.9=1, 4.0/9182=1...(4) QD2 LEU 17 - HB THR 37 lone 7 85 - 8 - 9195/3.9=1 QG2 VAL 102 - HB THR 37 lone 7 79 - 9 - 3.2/9182=2, 9195/3.9=2 QG2 ILE 67 - HB THR 37 lone 6 73 - 8 - 9195/3.9=2, ~8257=1 QD1 LEU 17 - HB THR 37 lone 5 73 - 7 - HG LEU 15 - HB THR 37 lone 5 82 - 6 - ~8259=2 QG1 VAL 103 - HB THR 37 lone 3 100 - 3 - QG1 VAL 6 - HB THR 37 lone 3 85 - 3 - QG2 VAL 103 - HB THR 37 lone 2 82 - 3 - QG2 VAL 6 - HB THR 37 lone 2 77 - 3 - HB2 LYS 84 - HB THR 37 lone 2 77 - 2 - Peak 9199 from cnoeabs.peaks (0.19, 4.52, 58.40 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.63: QB ALA 24 + HA TYR 39 OK 63 99 - 64 - 8146=29, 8279/3.6=19...(7) QG1 VAL 102 - HA TYR 39 lone 4 63 - 7 - 8279/3.6=3, 10737/3.7=2 QB ALA 24 - HA SER 4 lone 1 41 - 1 - QG1 VAL 102 - HA SER 4 lone 0 21 - 1 - Peak 9200 from cnoeabs.peaks (0.11, 4.52, 58.40 ppm; 3.88 A): 2 out of 6 assignments used, quality = 0.88: QB ALA 22 + HA TYR 39 OK 77 98 - 79 - 8134/3.7=26, 8137/3.6=24...(7) QD1 LEU 15 + HA TYR 39 OK 46 100 - 46 - 8822/3.7=19, 9201/3.0=11...(6) QD1 ILE 61 - HA TYR 39 lone 10 98 - 10 - 9201/3.0=2, 9202/3.0=2...(5) QB ALA 22 - HA SER 4 lone 1 39 - 2 - QD1 ILE 61 - HA SER 4 lone 1 39 - 2 - QD1 LEU 15 - HA SER 4 lone 1 42 - 2 - Peak 9201 from cnoeabs.peaks (0.12, 2.03, 39.77 ppm; 3.87 A): 3 out of 3 assignments used, quality = 0.95: QB ALA 22 + HB2 TYR 39 OK 86 99 - 86 - 8129=37, 8134/2.5=36...(7) QD1 LEU 15 + HB2 TYR 39 OK 58 100 - 59 - 8822/2.5=23, 8101/4.4=14...(7) QD1 ILE 61 + HB2 TYR 39 OK 12 95 - 13 - 5.0/9203=3, 9200/3.0=2...(6) Peak 9202 from cnoeabs.peaks (0.13, 2.51, 39.77 ppm; 4.63 A): 2 out of 6 assignments used, quality = 0.98: QB ALA 22 + HB3 TYR 39 OK 92 100 - 92 - 8134/2.5=46, 8130=40...(7) QD1 LEU 15 + HB3 TYR 39 OK 73 99 - 74 - 8822/2.5=33, 8101/4.4=20...(8) QD1 ILE 61 - HB3 TYR 39 OK 14 85 - 16 - 9201/1.8=4, 9200/3.0=3...(7) QB ALA 22 - HB2 ASP 53 OK 10 78 - 13 - 8130=4, 8134/1113=3...(5) QD1 LEU 15 - HB2 ASP 53 lone 4 76 - 6 - 8822/1113=2 QD1 ILE 61 - HB2 ASP 53 lone 3 60 - 6 - 9632/3.0=2 Peak 9203 from cnoeabs.peaks (6.95, 2.03, 39.77 ppm; 4.70 A): 0 out of 10 assignments used, low quality = 0.22: QE PHE 41 - HB2 TYR 39 OK 14 96 - 14 - 11151/8129=6, 9204/1.8=4...(4) H ILE 61 - HB2 TYR 39 OK 10 91 - 11 - 9204/1.8=3, 5.0/9201=2...(5) HE22 GLN 19 - HB2 TYR 39 lone 6 96 - 6 - 9204/1.8=3 HZ PHE 99 - HB2 TYR 39 lone 5 93 - 6 - 9204/1.8=2, 11102/4.0=1 H LEU 17 - HB2 TYR 39 lone 4 79 - 5 - 9204/1.8=2 HZ3 TRP 48 - HB2 TYR 39 lone 4 98 - 4 - 9204/1.8=2 HD22 ASN 108 - HB2 TYR 39 lone 3 100 - 3 - 9204/1.8=1 HE21 GLN 72 - HB2 TYR 39 lone 3 100 - 3 - 9204/1.8=1 H ALA 57 - HB2 TYR 39 lone 3 82 - 3 - HD2 HIS 7 - HB2 TYR 39 lone 2 100 - 2 - Peak 9204 from cnoeabs.peaks (6.94, 2.51, 39.77 ppm; 5.12 A): 0 out of 22 assignments used, low quality = 0.23: QE PHE 41 - HB3 TYR 39 OK 14 82 - 17 - 9203/1.8=11...(3) H ILE 61 - HB3 TYR 39 OK 11 73 - 14 - 9203/1.8=8, 5.0/9202=2...(4) QD PHE 41 - HB3 TYR 39 poor 10 59 - 16 - ~9203=8, 8135/8130=7 HE22 GLN 19 - HB3 TYR 39 lone 9 100 - 9 - 9203/1.8=5 HZ PHE 99 - HB3 TYR 39 lone 8 99 - 8 - 9203/1.8=4, 11102/4.0=1 H ALA 57 - HB2 ASP 53 poor 7 41 - 18 - 9453/4.5=7, 6729/3.0=6, ~9449=4 H LEU 17 - HB3 TYR 39 lone 7 94 - 8 - 9203/1.8=3, 8135/8130=2 HD22 ASN 108 - HB2 ASP 53 lone 5 72 - 7 - ~1613=2, 7340/4.5=1...(4) HZ3 TRP 48 - HB3 TYR 39 lone 5 100 - 5 - 9203/1.8=3 HE22 GLN 19 - HB2 ASP 53 lone 5 78 - 6 - ~1613=1, 1.7/1607=1 HD22 ASN 108 - HB3 TYR 39 lone 5 96 - 5 - 9203/1.8=3 HE21 GLN 72 - HB3 TYR 39 lone 4 95 - 4 - 9203/1.8=2 HD2 HIS 7 - HB3 TYR 39 lone 3 96 - 3 - 9203/1.8=2 HE21 GLN 72 - HB2 ASP 53 lone 3 70 - 4 - 9453/4.5=2 H ALA 57 - HB3 TYR 39 lone 3 61 - 5 - 9203/1.8=2 QE PHE 41 - HB2 ASP 53 lone 3 58 - 5 - 10406=1 H LEU 17 - HB2 ASP 53 lone 2 69 - 4 - 4.6/6671=2 H ILE 61 - HB2 ASP 53 lone 2 50 - 4 - HZ PHE 99 - HB2 ASP 53 lone 2 76 - 3 - QD PHE 41 - HB2 ASP 53 lone 2 40 - 4 - 2.2/10406=1 HZ3 TRP 48 - HB2 ASP 53 lone 1 78 - 2 - HD2 HIS 7 - HB2 ASP 53 lone 1 71 - 2 - Peak 9208 from cnoeabs.peaks (0.14, 6.35, 117.86 ppm; 5.06 A): 2 out of 2 assignments used, quality = 0.97: QB ALA 22 + QE TYR 39 OK 86 96 - 90 - 8134/2.2=48, 8890=40...(11) QD1 LEU 15 + QE TYR 39 OK 81 88 - 92 - 8101=40, 2.1/8104=39...(12) Peak 9214 from cnoeabs.peaks (1.42, 3.40, 41.01 ppm; 4.05 A): 5 out of 9 assignments used, quality = 0.94: QB ALA 47 + HB3 PHE 40 OK 83 98 - 85 - 8309=27, 8307/1.8=25...(17) HG13 ILE 11 + HB3 PHE 40 OK 49 100 - 50 - 9216/1.8=7, 2.1/8918=7...(16) HG LEU 17 + HB3 PHE 40 OK 14 73 - 19 - 4.3/1133=2, ~483=2...(10) HB3 LYS 52 + HB3 PHE 40 OK 12 92 - 13 - ~10759=2, 9216/1.8=2...(5) HG LEU 70 + HB3 PHE 40 OK 11 98 - 11 - 10753/2.5=2, 9216/1.8=2...(4) HB2 LYS 88 - HB3 PHE 40 poor 9 87 - 10 - 9216/1.8=2, ~10771=1...(4) HG2 LYS 31 - HB3 PHE 40 lone 8 99 - 8 - 10753/2.5=1, 9216/1.8=1 QB ALA 57 - HB3 PHE 40 lone 4 84 - 4 - QB ALA 3 - HB3 PHE 40 lone 1 77 - 1 - Peak 9216 from cnoeabs.peaks (1.42, 2.66, 41.01 ppm; 3.93 A): 2 out of 27 assignments used, quality = 0.91: QB ALA 47 + HB2 PHE 40 OK 81 98 - 83 - 8307=29, 8309/1.8=23...(15) HG13 ILE 11 + HB2 PHE 40 OK 51 100 - 51 - 9214/1.8=9, 10753/2.5=6...(17) QB ALA 47 - HB3 ASP 65 OK 14 84 - 17 - 8307=5, 2.1/9292=1...(5) QB ALA 47 - HB2 ASP 82 OK 14 83 - 17 - 8307=5, ~7420=2...(4) HG LEU 17 - HB2 PHE 40 OK 14 73 - 19 - 9214/1.8=3, ~483=2...(10) HB3 LYS 52 - HB2 PHE 40 OK 13 92 - 14 - 9214/1.8=2, ~10759=2...(5) HG13 ILE 11 - HB3 ASP 65 OK 13 87 - 14 - 5.0/6083=2, 2.1/8917=2 HG LEU 70 - HB2 PHE 40 OK 12 98 - 12 - 9214/1.8=2, 10753/2.5=2...(4) HB2 LYS 88 - HB2 PHE 40 OK 11 87 - 12 - 9214/1.8=2, ~10771=1, ~9218=1 HG2 LYS 31 - HB2 PHE 40 lone 8 99 - 8 - 9214/1.8=1, 10753/2.5=1 HB3 LYS 52 - HB3 ASP 65 lone 7 77 - 9 - 9725/4.6=3 QB ALA 57 - HB2 PHE 40 lone 5 84 - 6 - HB2 LYS 88 - HB2 ASP 82 lone 4 70 - 5 - 10072/10577=2, 3.9/7551=1 HG LEU 70 - HB3 ASP 65 lone 3 84 - 4 - HB2 LYS 88 - HB3 ASP 65 lone 3 71 - 5 - 9725/4.6=1 HB3 LYS 52 - HB2 ASP 82 lone 3 76 - 4 - HG LEU 17 - HB3 ASP 65 lone 3 59 - 5 - HG13 ILE 11 - HB2 ASP 82 lone 3 86 - 3 - HG2 LYS 31 - HB2 ASP 82 lone 3 86 - 3 - QB ALA 57 - HB3 ASP 65 lone 3 69 - 4 - 9544/8373=1 HG2 LYS 31 - HB3 ASP 65 lone 2 87 - 2 - QB ALA 57 - HB2 ASP 82 lone 2 68 - 3 - HG LEU 70 - HB2 ASP 82 lone 1 83 - 2 - HG LEU 17 - HB2 ASP 82 lone 1 58 - 2 - QB ALA 3 - HB2 PHE 40 lone 1 77 - 1 - QB ALA 3 - HB3 ASP 65 lone 1 62 - 1 - QB ALA 3 - HB2 ASP 82 lone 0 61 - 1 - Peak 9217 from cnoeabs.peaks (1.58, 2.66, 41.01 ppm; 4.32 A): 5 out of 39 assignments used, quality = 0.94: QB ALA 62 + HB3 ASP 65 OK 68 89 - 77 - 8390=24, 9652/1.8=22...(11) HG13 ILE 77 + HB2 PHE 40 OK 39 100 - 39 - 2455/1.8=6, ~2447=6...(10) HG LEU 36 + HB2 PHE 40 OK 35 99 - 36 - 3.7/10371=6, ~9149=4...(15) HB3 LEU 83 + HB2 ASP 82 OK 31 77 - 41 - 4.0/10374=12...(9) QB ALA 62 + HB2 PHE 40 OK 27 100 - 27 - 8390=7, 2.9/9653=4...(10) HB2 ARG 66 - HB3 ASP 65 OK 25 84 - 30 - 3.9/6857=17, 9729/4.0=5...(5) HB2 ARG 66 - HB2 PHE 40 OK 20 98 - 21 - 3.9/6857=5, ~10756=2...(7) HB2 LEU 55 - HB2 PHE 40 OK 20 81 - 25 - 3.1/8284=4, 3.0/8915=3...(10) HB3 LEU 83 - HB2 PHE 40 OK 14 93 - 15 - 3.1/10577=3, 4.0/10524=2...(6) HG13 ILE 67 - HB3 ASP 65 OK 13 74 - 18 - 9737/4.6=3, 8412/4.0=3...(6) HG LEU 36 - HB3 ASP 65 OK 13 86 - 15 - 1048/4.6=5, 8412/4.0=1 HB2 LEU 55 - HB3 ASP 65 OK 11 65 - 16 - 6859/4.6=4, 3.1/8284=3...(6) HB3 LYS 58 - HB3 ASP 65 OK 10 73 - 14 - 1.8/8284=3, ~8416=2...(5) HG13 ILE 77 - HB2 ASP 82 poor 10 87 - 11 - ~10247=3, 2.1/10404=3...(5) HB3 LEU 109 - HB2 PHE 40 poor 10 91 - 11 - ~9288=1 HB2 LEU 70 - HB2 PHE 40 lone 7 77 - 10 - 2.9/9216=1, ~9214=1, ~10753=1 QB ALA 62 - HB2 ASP 82 lone 7 88 - 8 - 8390=2, 2.9/9653=1 HB3 LYS 13 - HB3 ASP 65 lone 6 71 - 9 - 6859/4.6=2, 8412/4.0=1 HB3 LEU 83 - HB3 ASP 65 lone 5 78 - 7 - 3.1/10577=1 HG13 ILE 67 - HB2 PHE 40 lone 5 90 - 6 - HB3 LYS 58 - HB2 PHE 40 lone 5 88 - 6 - 1.8/8284=1 HG13 ILE 77 - HB3 ASP 65 lone 4 88 - 5 - HB2 LEU 55 - HB2 ASP 82 lone 4 65 - 6 - HG2 ARG 44 - HB3 ASP 65 lone 4 88 - 4 - 8290/4.0=1 HB2 LEU 70 - HB3 ASP 65 lone 4 62 - 6 - 6859/4.6=2, 4.6/9850=1 HG3 ARG 44 - HB3 ASP 65 lone 4 88 - 4 - 8290/4.0=1 HG LEU 36 - HB2 ASP 82 lone 4 85 - 4 - 3.7/10371=1 HB2 ARG 66 - HB2 ASP 82 lone 4 83 - 4 - 3.9/6857=1 HB3 LYS 13 - HB2 PHE 40 lone 3 87 - 3 - HG2 ARG 44 - HB2 PHE 40 lone 2 100 - 2 - HB3 LYS 58 - HB2 ASP 82 lone 2 72 - 3 - HG3 ARG 44 - HB2 PHE 40 lone 2 100 - 2 - HB3 LEU 109 - HB3 ASP 65 lone 2 75 - 3 - HG2 ARG 44 - HB2 ASP 82 lone 2 87 - 2 - HG3 ARG 44 - HB2 ASP 82 lone 2 87 - 2 - HB3 LEU 109 - HB2 ASP 82 lone 2 74 - 2 - HG13 ILE 67 - HB2 ASP 82 lone 2 73 - 2 - HB3 LYS 13 - HB2 ASP 82 lone 1 70 - 2 - HB2 LEU 70 - HB2 ASP 82 lone 1 61 - 2 - Peak 9218 from cnoeabs.peaks (1.71, 7.13, 132.58 ppm; 5.35 A): 3 out of 8 assignments used, quality = 0.96: HG12 ILE 23 + QD PHE 40 OK 85 98 - 87 - 1.8/8903=29, 8906/4.5=22...(16) HB VAL 25 + QD PHE 40 OK 56 100 - 56 - ~8950=7, ~10400=7...(19) HB3 ARG 66 + QD PHE 40 OK 35 99 - 35 - 3.0/10756=6, 1.8/10752=3...(12) HG LEU 55 - QD PHE 40 OK 33 68 - 48 - 8902=8, 8906/4.5=7...(16) HB3 LEU 36 - QD PHE 40 OK 30 62 - 48 - ~10371=8, 4.0/10879=6...(15) HB3 LYS 88 - QD PHE 40 OK 20 91 - 21 - 3.0/10771=3, 3.0/8903=2...(9) HB2 GLN 96 - QD PHE 40 OK 15 96 - 16 - 4.1/7241=5, 3.0/10757=2 HB3 LYS 31 - QD PHE 40 poor 6 62 - 10 - 3.0/10753=2, 3.6/10752=1...(4) Peak 9219 from cnoeabs.peaks (1.10, 7.13, 132.58 ppm; 5.44 A): 3 out of 7 assignments used, quality = 0.99: HB2 LEU 51 + QD PHE 40 OK 88 100 - 88 - 10417=15, 3.0/10756=13...(32) HG LEU 51 + QD PHE 40 OK 84 99 - 85 - 2.1/10759=15...(27) HD3 LYS 98 + QD PHE 40 OK 66 98 - 67 - 3.0/10759=10, 2746=9...(22) QG2 THR 8 - QD PHE 40 OK 27 90 - 29 - 8025/2.2=6, 3.2/10881=4...(7) HB VAL 14 - QD PHE 40 OK 24 93 - 25 - ~10870=9, 2.1/10759=4...(7) HG3 ARG 66 - QD PHE 40 OK 23 81 - 29 - 3.8/10756=5, 2.9/9218=4...(9) QG2 THR 5 - QD PHE 40 lone 2 78 - 2 - Peak 9220 from cnoeabs.peaks (0.86, 7.13, 132.58 ppm; 4.40 A): 4 out of 16 assignments used, quality = 0.96: QD1 LEU 51 + QD PHE 40 OK 71 100 - 71 - 2.1/10759=11...(20) QG2 ILE 11 + QD PHE 40 OK 55 99 - 55 - 3.2/10754=9, 2.9/8904=9...(18) HD2 LYS 98 + QD PHE 40 OK 51 98 - 53 - 1.8/9219=8, 3.0/10759=7...(17) QG2 VAL 25 + QD PHE 40 OK 42 98 - 43 - 2.1/9218=5, ~8950=5...(13) QD2 LEU 17 - QD PHE 40 OK 26 97 - 27 - 483/3.7=4, 4.0/5555=3...(13) QD1 LEU 17 - QD PHE 40 OK 23 91 - 25 - 4.0/5555=3, 475/3.7=3...(14) QG2 VAL 102 - QD PHE 40 OK 14 94 - 15 - 3.2/9224=1, 9210/4.5=1 QG1 VAL 69 - QD PHE 40 OK 14 64 - 22 - 2.1/10755=3, 4.0/10748=2...(8) QD1 LEU 12 - QD PHE 40 OK 14 98 - 14 - 9210/4.5=1, 10909/2.5=1 HG LEU 15 - QD PHE 40 OK 12 95 - 13 - 9210/4.5=2, 475/3.7=1 QD1 LEU 109 - QD PHE 40 OK 11 95 - 11 - 4.0/9288=2, 2.1/10755=1 HB2 LYS 84 - QD PHE 40 OK 10 93 - 11 - 4.0/10748=1 QG1 VAL 103 - QD PHE 40 lone 5 95 - 5 - QG1 VAL 6 - QD PHE 40 lone 5 97 - 5 - QG2 VAL 6 - QD PHE 40 lone 5 93 - 5 - QG2 VAL 103 - QD PHE 40 lone 3 58 - 5 - Peak 9222 from cnoeabs.peaks (4.23, 2.66, 41.01 ppm; 4.41 A): 4 out of 33 assignments used, quality = 0.92: HA ALA 47 + HB2 PHE 40 OK 80 100 - 80 - 2.1/8307=26, ~8309=18...(14) HA ALA 24 + HB2 PHE 40 OK 36 84 - 42 - 8973/4.1=19, 8966/2.5=14...(6) HA SER 38 + HB2 PHE 40 OK 25 98 - 25 - 9224/2.5=7, ~10756=5...(7) HA ILE 28 + HB2 PHE 40 OK 21 85 - 24 - ~9032=4, 9223/1.8=4...(9) HA ALA 47 - HB2 ASP 82 OK 14 88 - 16 - 2.1/8307=4, 9292=3...(4) HA ALA 47 - HB3 ASP 65 OK 14 89 - 16 - 2.1/8307=5, 9292=2...(5) HB THR 74 - HB2 ASP 82 OK 11 88 - 12 - 2344/4.3=4, 2340/4.0=3...(4) HA VAL 102 - HB2 PHE 40 OK 10 96 - 11 - 9223/1.8=2, 9221/4.1=2 HA VAL 29 - HB2 PHE 40 lone 9 99 - 9 - 9223/1.8=2, 9224/2.5=1 HA HIS 59 - HB2 PHE 40 lone 9 94 - 9 - 1852/2.5=2, 9223/1.8=1 HA LEU 109 - HB2 PHE 40 poor 8 71 - 11 - 9288/2.5=2, 9223/1.8=2, 9292=1 HA ALA 24 - HB3 ASP 65 poor 7 69 - 10 - 8954/3.0=2, 8973/1124=2...(5) HA HIS 59 - HB3 ASP 65 lone 7 79 - 9 - 3.6/6847=4, 1854/4.0=2 HB THR 74 - HB2 PHE 40 lone 6 100 - 6 - 9223/1.8=1 HA VAL 102 - HB3 ASP 65 lone 3 82 - 4 - HA VAL 29 - HB3 ASP 65 lone 2 87 - 3 - HA VAL 102 - HB2 ASP 82 lone 2 81 - 3 - HB THR 74 - HB3 ASP 65 lone 2 89 - 2 - HA ALA 24 - HB2 ASP 82 lone 2 68 - 3 - HA ILE 28 - HB3 ASP 65 lone 2 70 - 3 - HA3 GLY 106 - HB2 PHE 40 lone 2 100 - 2 - HA SER 38 - HB2 ASP 82 lone 2 83 - 2 - HA HIS 59 - HB2 ASP 82 lone 2 78 - 2 - HA SER 38 - HB3 ASP 65 lone 2 84 - 2 - HA VAL 29 - HB2 ASP 82 lone 2 86 - 2 - HA ILE 28 - HB2 ASP 82 lone 2 69 - 2 - HA LEU 109 - HB2 ASP 82 lone 2 56 - 3 - HA LEU 109 - HB3 ASP 65 lone 2 57 - 3 - HA3 GLY 106 - HB3 ASP 65 lone 1 87 - 1 - HA3 GLY 106 - HB2 ASP 82 lone 1 86 - 1 - HB THR 5 - HB2 PHE 40 lone 1 61 - 2 - HB THR 5 - HB3 ASP 65 lone 1 49 - 2 - HB THR 5 - HB2 ASP 82 lone 1 48 - 1 - Peak 9223 from cnoeabs.peaks (4.23, 3.40, 41.01 ppm; 4.33 A): 4 out of 10 assignments used, quality = 0.92: HA ALA 47 + HB3 PHE 40 OK 80 100 - 80 - 2.1/8309=25, ~8307=18...(14) HA ALA 24 + HB3 PHE 40 OK 37 90 - 41 - 8973/4.1=20, 8966/2.5=15...(5) HA SER 38 + HB3 PHE 40 OK 24 99 - 24 - 9224/2.5=7, ~10756=5...(7) HA ILE 28 + HB3 PHE 40 OK 20 91 - 22 - ~9032=4, 3.2/8913=3...(8) HA VAL 102 - HB3 PHE 40 lone 10 98 - 10 - 9221/4.1=2, 9224/2.5=2 HA LEU 109 - HB3 PHE 40 poor 8 79 - 11 - 9288/2.5=2, 8310=2...(4) HA VAL 29 - HB3 PHE 40 lone 8 100 - 8 - 9224/2.5=2, 9222/1.8=1 HA HIS 59 - HB3 PHE 40 lone 6 90 - 7 - 1852/2.5=2, 4.5/1136=1 HB THR 74 - HB3 PHE 40 lone 5 100 - 5 - 9224/2.5=1 HA3 GLY 106 - HB3 PHE 40 lone 2 100 - 2 - Peak 9224 from cnoeabs.peaks (4.25, 7.13, 132.58 ppm; 5.99 A): 3 out of 10 assignments used, quality = 0.98: HA SER 38 + QD PHE 40 OK 77 96 - 80 - ~10881=20, ~8272=14...(21) HA ALA 47 + QD PHE 40 OK 75 83 - 91 - 2.1/9289=31, ~8307=26...(16) HA ALA 24 + QD PHE 40 OK 71 100 - 72 - 8973/4.5=36, 8966=23...(11) HA ILE 28 - QD PHE 40 OK 34 100 - 34 - 9221/4.5=4, 3.0/10752=4...(9) HA LEU 109 - QD PHE 40 OK 23 99 - 23 - 9288=3, 8310/2.5=2...(8) HA VAL 102 - QD PHE 40 OK 20 97 - 20 - 9221/4.5=3, 3.2/9220=2...(5) HA VAL 29 - QD PHE 40 OK 18 92 - 19 - 3.2/10884=2, 9221/4.5=2...(6) HB THR 74 - QD PHE 40 OK 11 81 - 14 - 10890/2.2=1, ~10400=1 HA ASN 87 - QD PHE 40 lone 8 83 - 9 - 3376/9383=1 HA3 GLY 106 - QD PHE 40 lone 4 91 - 4 - Peak 9227 from cnoeabs.peaks (9.29, 6.90, 131.05 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: H TRP 42 + QD PHE 41 OK 99 99 - 100 - 4.6=100 H PHE 41 + QD PHE 41 OK 95 95 - 100 - 4.5=100 H LEU 36 - QD PHE 41 OK 14 97 - 14 - 3.6/9228=3, 6511/2.5=2...(5) Peak 9228 from cnoeabs.peaks (5.04, 6.90, 131.05 ppm; 5.19 A): 4 out of 4 assignments used, quality = 0.84: HA LEU 17 + QD PHE 41 OK 64 99 - 65 - 9229/2.5=13, 3.0/5568=10...(16) HA PHE 40 + QD PHE 41 OK 41 95 - 43 - 3.6/6503=27, 9229/2.5=9...(4) HA PRO 35 + QD PHE 41 OK 16 100 - 16 - 6494/4.5=4, 9229/2.5=4...(4) HA GLN 27 + QD PHE 41 OK 11 95 - 12 - 6494/4.5=3, 9229/2.5=2 Peak 9229 from cnoeabs.peaks (5.04, 3.03, 42.10 ppm; 5.41 A): 4 out of 8 assignments used, quality = 0.87: HA LEU 17 + HB3 PHE 41 OK 66 99 - 67 - 9228/2.5=19, 4.0/10712=9...(16) HA PHE 40 + HB3 PHE 41 OK 45 96 - 47 - 3.6/6502=31, 9228/2.5=12...(4) HA PRO 35 + HB3 PHE 41 OK 18 100 - 18 - 9228/2.5=5, 6494/4.0=5...(4) HA GLN 27 + HB3 PHE 41 OK 13 95 - 13 - 9228/2.5=3, 6494/4.0=3 HA LEU 17 - HE3 LYS 58 poor 9 75 - 12 - 446/3.0=1, 9158/8242=1 HA PRO 35 - HE3 LYS 58 poor 8 78 - 10 - 3.6/6511=4, 9158/8242=3 HA GLN 27 - HE3 LYS 58 poor 8 69 - 12 - 9158/8242=3, 9160/9165=2 HA PHE 40 - HE3 LYS 58 poor 8 70 - 11 - 3.6/6502=5, 9158/8242=2 Peak 9230 from cnoeabs.peaks (0.82, 6.90, 131.05 ppm; 4.91 A): 3 out of 17 assignments used, quality = 0.96: QD1 LEU 17 + QD PHE 41 OK 72 97 - 75 - 4.0/9228=13...(19) QD2 LEU 17 + QD PHE 41 OK 68 91 - 75 - 4.0/9228=13, 11147=11...(20) HG LEU 15 + QD PHE 41 OK 59 93 - 64 - 2.1/9231=13...(14) QD2 LEU 36 - QD PHE 41 OK 20 73 - 27 - 1049/4.6=4, ~8242=4...(8) QG2 VAL 102 - QD PHE 41 OK 15 95 - 16 - ~9007=3, 10712/2.5=2...(4) QD1 ILE 67 - QD PHE 41 lone 9 91 - 9 - 5.0/6870=1 QG2 ILE 23 - QD PHE 41 lone 9 93 - 9 - 8911/8891=5, 8126/8135=1 HB2 LYS 84 - QD PHE 41 lone 7 95 - 7 - 3.0/10665=1 HG2 LYS 52 - QD PHE 41 lone 5 79 - 7 - QG2 VAL 25 - QD PHE 41 lone 5 85 - 6 - QG2 VAL 6 - QD PHE 41 lone 5 95 - 5 - ~8667=1 QD1 LEU 109 - QD PHE 41 lone 5 93 - 5 - 10741/2.2=2 QG2 ILE 11 - QD PHE 41 lone 5 79 - 6 - QG1 VAL 6 - QD PHE 41 lone 5 91 - 5 - ~8667=1 QD1 LEU 12 - QD PHE 41 lone 5 87 - 5 - QG2 ILE 28 - QD PHE 41 lone 3 57 - 5 - QD1 LEU 51 - QD PHE 41 lone 3 67 - 4 - Peak 9231 from cnoeabs.peaks (0.13, 6.90, 131.05 ppm; 5.23 A): 2 out of 3 assignments used, quality = 0.97: QB ALA 22 + QD PHE 41 OK 91 100 - 91 - 8132/3.7=30...(10) QD1 LEU 15 + QD PHE 41 OK 70 95 - 74 - 8821/3.8=19...(18) QD1 ILE 61 - QD PHE 41 OK 37 71 - 52 - 3.3/8382=9, 10408/2.2=8...(17) Peak 9234 from cnoeabs.peaks (0.13, 4.61, 58.38 ppm; 3.93 A): 3 out of 3 assignments used, quality = 0.89: QB ALA 22 + HA PHE 41 OK 82 100 - 82 - 8132=37, 2.1/8133=26...(11) QD1 LEU 15 + HA PHE 41 OK 29 98 - 29 - 9231/3.7=6, 8285/3.0=5...(10) QD1 ILE 61 + HA PHE 41 OK 16 79 - 20 - 1946/3.0=4, 9231/3.7=3...(8) Peak 9238 from cnoeabs.peaks (1.43, 3.17, 31.06 ppm; 4.30 A): 4 out of 18 assignments used, quality = 0.95: QB ALA 47 + HB3 TRP 42 OK 66 100 - 66 - 8313/3.0=23, 8308=13...(10) * QB ALA 47 + HB2 TRP 42 OK 66 100 - 66 - 8313/3.0=23, 8308=13...(10) HB3 LYS 52 + HB3 TRP 42 OK 32 77 - 42 - 1.8/1506=5, 1518=5...(15) HB3 LYS 52 + HB2 TRP 42 OK 32 77 - 42 - 1.8/1506=5, 1518=5...(15) HB ILE 77 - HB3 TRP 42 OK 25 65 - 38 - 2.1/10781=9, ~10781=8...(11) HB ILE 77 - HB2 TRP 42 OK 25 65 - 38 - 2.1/10781=9, ~10781=8...(11) HG LEU 70 - HB2 TRP 42 OK 19 100 - 19 - 2.1/8464=4, 2222/4.2=4...(5) HG LEU 70 - HB3 TRP 42 OK 19 100 - 19 - 2.1/8464=4, 2222/4.2=4...(5) HB2 LEU 36 - HB3 TRP 42 lone 6 71 - 9 - 1025/3.8=4, 10780/3.0=1 HB2 LEU 36 - HB2 TRP 42 lone 6 71 - 9 - 1025/3.8=4, 10780/3.0=1 HG13 ILE 11 - HB3 TRP 42 lone 6 100 - 6 - HG13 ILE 11 - HB2 TRP 42 lone 6 100 - 6 - QB ALA 57 - HB2 TRP 42 lone 4 96 - 4 - QB ALA 57 - HB3 TRP 42 lone 4 96 - 4 - HG2 LYS 31 - HB3 TRP 42 lone 4 100 - 4 - HG2 LYS 31 - HB2 TRP 42 lone 4 100 - 4 - HB2 LYS 88 - HB3 TRP 42 lone 1 69 - 2 - HB2 LYS 88 - HB2 TRP 42 lone 1 69 - 2 - Peak 9239 from cnoeabs.peaks (0.31, 3.17, 31.06 ppm; 5.19 A): 2 out of 8 assignments used, quality = 0.94: QG1 VAL 21 + HB3 TRP 42 OK 76 100 - 76 - 10860/5.3=27...(13) * QG1 VAL 21 + HB2 TRP 42 OK 76 100 - 76 - 10860/5.3=27...(13) QG2 VAL 76 - HB2 TRP 42 OK 30 96 - 31 - 10714/3.9=8, 10505/4.2=5...(10) QG2 VAL 76 - HB3 TRP 42 OK 30 96 - 31 - 10714/3.9=8, 10505/4.2=5...(10) QD2 LEU 55 - HB3 TRP 42 OK 22 90 - 25 - 9235/3.8=3, 4.7/6711=3...(11) QD2 LEU 55 - HB2 TRP 42 OK 22 90 - 25 - 9235/3.8=3, 4.7/6711=3...(11) QG2 ILE 61 - HB2 TRP 42 lone 7 79 - 8 - 9235/3.8=3 QG2 ILE 61 - HB3 TRP 42 lone 7 79 - 8 - 9235/3.8=3 Peak 9240 from cnoeabs.peaks (8.73, 5.62, 53.20 ppm; 5.39 A): 2 out of 2 assignments used, quality = 0.91: H ALA 45 + HA TRP 42 OK 89 100 - 89 - 8294=42, 4.7/9255=28...(16) H ASN 85 + HA TRP 42 OK 12 68 - 17 - 6538/9255=3, 8294=2...(8) Peak 9244 from cnoeabs.peaks (5.10, 3.53, 49.50 ppm; 4.26 A): 0 out of 4 assignments used, low quality = 0.34: HA PHE 99 - HD2 PRO 43 OK 23 100 - 23 - 9245/1.8=15, ~9248=2...(5) HA ASN 20 - HD2 PRO 43 OK 14 99 - 14 - 9245/1.8=10...(3) HA ASP 46 - HD2 PRO 43 poor 10 77 - 13 - 9245/1.8=7, 5.0/1198=2 HA VAL 25 - HD2 PRO 43 lone 9 99 - 8 - 9245/1.8=6 Peak 9245 from cnoeabs.peaks (5.11, 3.86, 49.50 ppm; 4.21 A): 0 out of 4 assignments used, low quality = 0.44: HA PHE 99 - HD3 PRO 43 OK 24 100 - 24 - 9244/1.8=15, 3.0/9248=3...(5) HA ASN 20 - HD3 PRO 43 OK 17 100 - 17 - 9244/1.8=9, 3.6/11066=3...(4) HA ASP 46 - HD3 PRO 43 OK 11 90 - 13 - 9244/1.8=7, 5.0/1206=2 HA VAL 25 - HD3 PRO 43 lone 9 100 - 9 - 9244/1.8=6 Peak 9246 from cnoeabs.peaks (5.62, 3.52, 63.05 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HA TRP 42 + HA PRO 43 OK 100 100 - 100 - 2.5=100 HA ALA 22 - HA PRO 43 OK 24 98 - 24 - 8886/4.8=8, ~600=5...(6) HA TRP 42 - HB2 SER 38 lone 4 55 - 6 - 10411=1 HA ALA 22 - HB2 SER 38 lone 1 51 - 1 - Peak 9247 from cnoeabs.peaks (6.88, 3.53, 49.50 ppm; 5.29 A): 2 out of 6 assignments used, quality = 0.78: HH2 TRP 80 + HD2 PRO 43 OK 75 99 - 76 - 11129/1.8=35, ~8563=20...(11) H TRP 60 + HD2 PRO 43 OK 12 100 - 12 - 11129/1.8=7, 7.8/9589=2 HZ PHE 104 - HD2 PRO 43 lone 6 84 - 7 - 11129/1.8=3 H ASP 65 - HD2 PRO 43 lone 5 100 - 5 - 11129/1.8=2 QD PHE 41 - HD2 PRO 43 lone 5 95 - 5 - 11129/1.8=2 H LEU 17 - HD2 PRO 43 lone 1 61 - 2 - Peak 9248 from cnoeabs.peaks (7.22, 3.86, 49.50 ppm; 5.01 A): 4 out of 8 assignments used, quality = 0.85: HZ3 TRP 80 + HD3 PRO 43 OK 73 100 - 73 - 2.4/11129=31, ~9247=18...(10) HZ3 TRP 60 + HD3 PRO 43 OK 20 100 - 20 - 11085=6, 9589/1.8=4...(7) H PHE 99 + HD3 PRO 43 OK 19 63 - 30 - 3.0/9245=16, ~9244=12...(4) HD1 TRP 60 + HD3 PRO 43 OK 17 85 - 20 - ~11091=3, 5.5/11129=3...(8) HH2 TRP 60 - HD3 PRO 43 poor 9 61 - 15 - 2.4/11085=6, ~9589=3...(4) HZ PHE 79 - HD3 PRO 43 lone 5 79 - 6 - ~10510=2, ~10510=2 QE PHE 10 - HD3 PRO 43 lone 5 77 - 6 - 2.2/10796=1 HD21 ASN 85 - HD3 PRO 43 lone 3 99 - 3 - Peak 9251 from cnoeabs.peaks (1.47, 3.77, 59.38 ppm; 4.10 A): 5 out of 10 assignments used, quality = 0.89: HG2 PRO 43 + HA ARG 44 OK 68 100 - 69 - 6527/3.0=10, ~1210=9...(26) QB ALA 45 + HA ARG 44 OK 36 100 - 36 - ~6538=12, ~6540=8...(7) HG3 LYS 58 + HA ARG 44 OK 30 100 - 30 - 6527/3.0=4, 3.0/1253=4...(16) HD2 LYS 13 + HA ARG 44 OK 12 100 - 12 - 6549/3.6=2, 6527/3.0=1...(4) HD3 LYS 13 + HA ARG 44 OK 12 100 - 12 - 6549/3.6=2, 6527/3.0=1...(4) HB2 LEU 36 - HA ARG 44 lone 10 96 - 10 - 3.0/1256=1, 6527/3.0=1 HB ILE 77 - HA ARG 44 lone 9 98 - 9 - 6527/3.0=3 HB2 LEU 109 - HA ARG 44 lone 7 100 - 7 - 6527/3.0=1 HB3 LEU 51 - HA ARG 44 lone 2 99 - 2 - QB ALA 57 - HA ARG 44 lone 2 73 - 2 - Peak 9252 from cnoeabs.peaks (2.38, 2.97, 43.70 ppm; 4.69 A): 6 out of 20 assignments used, quality = 0.69: HB2 PHE 41 + HD2 ARG 44 OK 24 100 - 25 - 10896/3.5=9, ~8290=5...(6) HB2 PHE 41 + HD3 ARG 44 OK 24 100 - 25 - 10896/3.5=9, ~8290=5...(6) HG2 GLU 56 + HD3 ARG 44 OK 17 100 - 17 - 10896/3.5=4, 10894/3.0=2...(7) HG2 GLU 56 + HD2 ARG 44 OK 17 100 - 17 - 10896/3.5=4, 10894/3.0=2...(7) HG2 GLN 50 + HD3 ARG 44 OK 11 100 - 11 - 10896/3.5=4, 10894/3.0=1 HG2 GLN 50 + HD2 ARG 44 OK 11 100 - 11 - 10896/3.5=4, 10894/3.0=1 HB3 LEU 17 - HD2 ARG 44 lone 9 91 - 9 - 10896/3.5=2, 10894/3.0=1 HB3 LEU 17 - HD3 ARG 44 lone 9 91 - 9 - 10896/3.5=2, 10894/3.0=1 HG3 GLN 19 - HD2 ARG 44 lone 7 99 - 7 - 10896/3.5=2, 3.8/3141=1 HG3 GLN 19 - HD3 ARG 44 lone 7 99 - 7 - 10896/3.5=2, 3.8/3141=1 HB2 PRO 100 - HD2 ARG 44 lone 4 97 - 4 - HB2 PRO 100 - HD3 ARG 44 lone 4 97 - 4 - HG2 GLU 75 - HD2 ARG 44 lone 3 99 - 3 - HG2 GLU 75 - HD3 ARG 44 lone 3 99 - 3 - HB2 GLN 81 - HD2 ARG 44 lone 2 82 - 2 - HB2 GLN 81 - HD3 ARG 44 lone 2 82 - 2 - HB2 GLU 101 - HD2 ARG 44 lone 2 79 - 2 - HB2 GLU 101 - HD3 ARG 44 lone 2 79 - 2 - HG2 GLU 54 - HD3 ARG 44 lone 1 63 - 2 - HG2 GLU 54 - HD2 ARG 44 lone 1 63 - 2 - Peak 9258 from cnoeabs.peaks (9.30, 1.62, 30.40 ppm; 5.88 A): 2 out of 4 assignments used, quality = 0.70: H TRP 42 + HB2 ARG 44 OK 50 100 - 51 - 9260/4.1=21...(7) H PHE 41 + HB2 ARG 44 OK 39 100 - 40 - 4.0/10896=12, 9232=12...(5) H LEU 36 - HB2 ARG 44 poor 10 85 - 11 - 4.7/10872=2, 4.7/10871=2...(4) H ALA 62 - HB2 ARG 44 lone 6 61 - 10 - 9260/4.1=3 Peak 9261 from cnoeabs.peaks (9.31, 1.47, 21.93 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.67: H TRP 42 + QB ALA 45 OK 59 98 - 61 - 9260/2.9=18, ~8294=16...(12) H PHE 41 + QB ALA 45 OK 20 100 - 20 - 9260/2.9=6, 4.0/8299=5...(5) H ALA 62 - QB ALA 45 lone 6 84 - 7 - 9260/2.9=2, ~9651=1 H LEU 36 - QB ALA 45 lone 5 63 - 8 - 4.6/8301=1 Peak 9262 from cnoeabs.peaks (8.16, 5.13, 51.71 ppm; 4.09 A): 3 out of 16 assignments used, quality = 0.56: HE3 TRP 42 + HA ASP 46 OK 44 100 - 44 - 10718/3.6=14...(9) H LEU 70 + HA ASP 46 OK 13 99 - 13 - 9263/3.6=5, 5.0/9274=1...(5) HE3 TRP 42 + HA ASN 20 OK 10 77 - 13 - 2.5/10409=4, 10410=3, 5589/3.0=2 H PHE 10 - HA ASP 46 lone 8 99 - 8 - 9263/3.6=3, 6068/3.0=2 H VAL 29 - HA ASP 46 lone 5 73 - 7 - 9263/3.6=2, 6366/3.0=1 H PHE 79 - HA ASP 46 lone 5 100 - 5 - 9263/3.6=2 H VAL 6 - HA ASP 46 lone 5 91 - 5 - 9263/3.6=3 H LEU 70 - HA ASN 20 lone 2 73 - 3 - H PHE 10 - HA ASN 20 lone 2 73 - 2 - H LEU 109 - HA ASP 46 lone 2 65 - 2 - H PHE 79 - HA ASN 20 lone 1 76 - 2 - H HIS 111 - HA ASP 46 lone 1 81 - 1 - H VAL 29 - HA ASN 20 lone 1 49 - 2 - H VAL 6 - HA ASN 20 lone 1 64 - 1 - H LEU 109 - HA ASN 20 lone 0 43 - 1 - H HIS 111 - HA ASN 20 lone 0 55 - 1 - Peak 9265 from cnoeabs.peaks (7.35, 5.13, 51.71 ppm; 4.07 A): 5 out of 16 assignments used, quality = 0.77: H ASN 20 + HA ASN 20 OK 41 41 - 100 - 3.0=100 HZ3 TRP 42 + HA ASP 46 OK 40 98 - 41 - 2.5/9262=14, 10409=14...(8) HE22 GLN 50 + HA ASP 46 OK 15 100 - 15 - 8297/5.0=13, 9264/3.6=2 H ASN 20 + HA ASP 46 OK 14 63 - 22 - 9264/3.6=5, 6240=3...(12) HZ3 TRP 42 + HA ASN 20 OK 11 72 - 15 - 10409=4, 2.5/9262=3...(4) QE PHE 104 - HA ASN 20 lone 4 41 - 8 - ~8114=2 HZ2 TRP 48 - HA ASP 46 lone 3 81 - 3 - 9264/3.6=2 HH2 TRP 16 - HA ASP 46 lone 3 99 - 3 - HZ PHE 10 - HA ASP 46 lone 2 81 - 2 - HE22 GLN 81 - HA ASN 20 lone 2 70 - 3 - HE22 GLN 81 - HA ASP 46 lone 2 96 - 2 - QE PHE 104 - HA ASP 46 lone 2 63 - 2 - HZ PHE 10 - HA ASN 20 lone 1 55 - 2 - HE22 GLN 50 - HA ASN 20 lone 1 76 - 1 - HZ2 TRP 48 - HA ASN 20 lone 1 55 - 2 - HH2 TRP 16 - HA ASN 20 lone 1 75 - 1 - Peak 9266 from cnoeabs.peaks (5.13, 4.51, 49.72 ppm; 4.93 A): 1 out of 5 assignments used, quality = 1.00: HA ASP 46 + HA ALA 45 OK 100 100 - 100 - 4.9=100 HA LYS 13 - HA ALA 45 OK 38 91 - 42 - 8298/2.1=9, 6555/3.6=7...(15) HA ASN 20 - HA ALA 45 OK 10 87 - 12 - 6555/3.6=3, 8298/2.1=3...(4) HA PHE 99 - HA ALA 45 lone 8 85 - 9 - 8298/2.1=2, 6555/3.6=2...(4) HA VAL 25 - HA ALA 45 lone 7 87 - 8 - 8298/2.1=2, 6555/3.6=2 Peak 9270 from cnoeabs.peaks (2.59, 1.47, 21.93 ppm; 4.48 A): 2 out of 4 assignments used, quality = 0.75: HB2 ASP 46 + QB ALA 45 OK 64 100 - 64 - 3.9/1321=24, 3.0/8298=18...(8) HE2 LYS 13 + QB ALA 45 OK 31 100 - 31 - 6556/3.6=7, 1324/5.0=5...(13) HG3 GLU 75 - QB ALA 45 lone 5 100 - 5 - 1.8/8299=1, 6556/3.6=1 HB3 ASP 53 - QB ALA 45 lone 4 84 - 4 - Peak 9271 from cnoeabs.peaks (2.04, 1.47, 21.93 ppm; 4.83 A): 3 out of 6 assignments used, quality = 0.83: HG3 GLN 50 + QB ALA 45 OK 75 99 - 75 - 3.5/8296=36, 3.5/8297=25...(9) HB2 GLN 49 + QB ALA 45 OK 19 85 - 23 - 4.3/9395=5, 9277/9270=5...(8) HB2 TYR 39 + QB ALA 45 OK 19 100 - 19 - 1103/2.1=3, 4.4/8296=3...(8) HG2 PRO 35 - QB ALA 45 poor 9 81 - 11 - ~6541=2, ~6543=2...(5) QE MET 92 - QB ALA 45 lone 5 100 - 5 - HG2 GLN 27 - QB ALA 45 lone 4 63 - 7 - 733/3.6=2, 4.9/8997=1 Peak 9272 from cnoeabs.peaks (1.60, 4.51, 49.72 ppm; 4.38 A): 8 out of 18 assignments used, quality = 0.93: HB3 LYS 13 + HA ALA 45 OK 37 100 - 37 - 264/4.9=7, 3.0/9266=6...(10) HB2 ARG 44 + HA ALA 45 OK 37 94 - 39 - 6542/3.0=11, ~1286=6...(8) HG2 ARG 44 + HA ALA 45 OK 36 77 - 47 - 1286/3.0=9, ~1286=8...(10) HG3 ARG 44 + HA ALA 45 OK 34 73 - 47 - 1286/3.0=9, ~1286=8...(10) HB2 GLN 50 + HA ALA 45 OK 32 90 - 36 - ~9271=10, ~8299=10...(6) HB3 PRO 43 + HA ALA 45 OK 22 61 - 37 - ~9267=8, 6542/3.0=7...(11) HB ILE 28 + HA ALA 45 OK 11 95 - 12 - ~8295=3, 3.9/1317=2...(5) HD2 LYS 58 + HA ALA 45 OK 11 94 - 11 - 8293/2.1=2, 6542/3.0=2 HG13 ILE 67 - HA ALA 45 lone 9 100 - 9 - 5.1/1317=2, 3.2/8436=2...(4) HB2 ARG 66 - HA ALA 45 lone 7 97 - 8 - 4.7/1317=3, 2041/3.6=1 QB ALA 62 - HA ALA 45 lone 6 82 - 8 - 9651=2, ~9261=1, ~9260=1 HD3 LYS 31 - HA ALA 45 lone 6 91 - 7 - 6542/3.0=1, ~8293=1, 8293/2.1=1 HD2 LYS 31 - HA ALA 45 lone 6 91 - 7 - 6542/3.0=1, ~8293=1, 8293/2.1=1 HB2 LEU 55 - HA ALA 45 lone 5 100 - 5 - 1669/3.6=1 HB2 LEU 70 - HA ALA 45 lone 5 100 - 5 - 4.0/6940=1 HG13 ILE 77 - HA ALA 45 lone 4 77 - 5 - HG LEU 36 - HA ALA 45 lone 4 63 - 6 - HB ILE 11 - HA ALA 45 lone 3 81 - 4 - Peak 9274 from cnoeabs.peaks (1.42, 5.13, 51.71 ppm; 3.76 A): 2 out of 20 assignments used, quality = 0.56: QB ALA 47 + HA ASP 46 OK 50 100 - 50 - 2.9/1326=23, 8312=19...(7) HG13 ILE 11 + HA ASP 46 OK 11 100 - 11 - 6565/3.6=4, 8742/3.0=2, ~8741=1 QB ALA 47 - HA ASN 20 poor 10 76 - 13 - 8312=5, 2.9/6561=4, ~9264=2 HB3 LYS 52 - HA ASP 46 poor 9 81 - 11 - 6565/3.6=2, 3.0/1325=1...(4) HG LEU 70 - HA ASP 46 lone 8 100 - 8 - 5.0/9262=2, 6565/3.6=2 HB ILE 77 - HA ASP 46 lone 3 61 - 5 - 6565/3.6=2 HG2 LYS 31 - HA ASP 46 lone 3 100 - 3 - 6565/3.6=2 HB2 LEU 36 - HA ASP 46 lone 3 68 - 4 - HG13 ILE 11 - HA ASN 20 lone 2 77 - 3 - QB ALA 57 - HA ASP 46 lone 2 94 - 2 - HG LEU 70 - HA ASN 20 lone 2 76 - 3 - HB2 LYS 88 - HA ASP 46 lone 2 73 - 2 - HB3 LYS 52 - HA ASN 20 lone 1 55 - 2 - HG2 LYS 31 - HA ASN 20 lone 1 77 - 1 - QB ALA 57 - HA ASN 20 lone 1 67 - 1 - HB2 LEU 36 - HA ASN 20 lone 1 44 - 2 - HB ILE 77 - HA ASN 20 lone 1 40 - 2 - HB2 LYS 88 - HA ASN 20 lone 1 49 - 1 - QB ALA 3 - HA ASP 46 lone 0 61 - 1 - QB ALA 3 - HA ASN 20 lone 0 40 - 1 - Peak 9276 from cnoeabs.peaks (1.46, 2.58, 37.84 ppm; 4.81 A): 3 out of 14 assignments used, quality = 0.95: QB ALA 45 + HB2 ASP 46 OK 75 100 - 75 - 9270=31, 1321/3.9=26...(9) HD3 LYS 13 + HB2 ASP 46 OK 56 95 - 59 - 3.8/271=8, 297/3.0=6...(18) HD2 LYS 13 + HB2 ASP 46 OK 56 95 - 59 - 3.8/271=8, 297/3.0=6...(18) QB ALA 47 - HB2 ASP 46 OK 35 70 - 50 - ~1326=16, ~6561=16...(5) HG2 PRO 43 - HB2 ASP 46 OK 11 93 - 12 - ~9245=4, ~9244=4...(4) HB ILE 77 - HB2 ASP 46 lone 7 100 - 7 - 6565/4.6=2, 9281/1.8=1, ~8508=1 HB2 LEU 36 - HB2 ASP 46 lone 7 100 - 7 - 1032/4.6=1 HG LEU 70 - HB2 ASP 46 lone 6 70 - 8 - ~8464=2, 6565/4.6=2...(5) HG13 ILE 11 - HB2 ASP 46 lone 5 59 - 9 - 6565/4.6=3, 8742/3.9=2...(4) HG3 LYS 58 - HB2 ASP 46 lone 4 100 - 4 - QB ALA 57 - HB2 ASP 46 lone 3 92 - 4 - HB3 LEU 51 - HB2 ASP 46 lone 3 88 - 3 - HG2 LYS 31 - HB2 ASP 46 lone 2 61 - 3 - 6565/4.6=1 HB2 LEU 109 - HB2 ASP 46 lone 2 96 - 2 - Peak 9277 from cnoeabs.peaks (2.05, 2.58, 37.84 ppm; 4.91 A): 2 out of 6 assignments used, quality = 0.78: HB2 GLN 49 + HB2 ASP 46 OK 75 99 - 76 - 9280/1.8=26, 9370=25...(12) HG3 GLN 50 + HB2 ASP 46 OK 12 99 - 12 - 9271/9270=4, 9280/1.8=3...(4) HG2 GLN 27 - HB2 ASP 46 lone 7 91 - 8 - 9280/1.8=3, 733/3.9=2 HG2 PRO 35 - HB2 ASP 46 lone 5 98 - 5 - 9280/1.8=2 HB2 TYR 39 - HB2 ASP 46 lone 4 95 - 5 - 9280/1.8=1, 9271/9270=1 QE MET 92 - HB2 ASP 46 lone 4 96 - 4 - 9280/1.8=1 Peak 9278 from cnoeabs.peaks (2.24, 2.58, 37.84 ppm; 5.53 A): 4 out of 12 assignments used, quality = 0.89: HB3 GLN 49 + HB2 ASP 46 OK 83 98 - 85 - 1.8/9277=33, ~9280=24...(12) HB2 ASN 20 + HB2 ASP 46 OK 19 81 - 23 - 2.9/1328=5, ~1333=4...(8) HB2 GLU 75 + HB2 ASP 46 OK 11 73 - 15 - 3.0/2355=2, 4.0/7064=2...(8) HB3 GLU 75 + HB2 ASP 46 OK 11 71 - 15 - 3.0/2355=2, 4.0/7064=2...(8) HB2 GLN 86 - HB2 ASP 46 lone 4 82 - 5 - 1359/9277=1 HG3 GLU 54 - HB2 ASP 46 lone 4 88 - 4 - 5.2/6683=1 HB2 GLN 19 - HB2 ASP 46 lone 4 87 - 4 - HG3 GLN 89 - HB2 ASP 46 lone 3 100 - 3 - HG2 GLN 89 - HB2 ASP 46 lone 3 99 - 3 - HG3 GLU 94 - HB2 ASP 46 lone 3 96 - 3 - HG2 GLN 96 - HB2 ASP 46 lone 2 82 - 3 - HG3 GLN 96 - HB2 ASP 46 lone 2 61 - 3 - Peak 9279 from cnoeabs.peaks (2.27, 3.17, 37.84 ppm; 4.84 A): 4 out of 32 assignments used, quality = 0.94: HB3 GLN 49 + HB3 ASP 46 OK 72 93 - 77 - 1.8/9280=26, ~9277=21...(11) HG2 GLN 49 + HB3 ASP 46 OK 60 79 - 76 - 2.9/9280=22, ~9277=17...(13) HB2 GLN 86 + HB3 ASN 85 OK 28 71 - 40 - 4.0/7494=20, ~10010=7...(7) HG2 GLN 86 + HB3 ASN 85 OK 27 64 - 43 - 5.0/7494=16, ~10010=9...(10) HB3 GLN 49 - HB3 ASN 85 OK 15 61 - 25 - 9358/4.4=5, 1.8/9280=5...(8) HB2 GLU 75 - HB3 ASP 46 OK 13 100 - 13 - ~9278=2, 3.0/1334=2...(4) HB3 GLU 75 - HB3 ASP 46 OK 13 100 - 13 - ~9278=2, 3.0/1334=2...(4) HB2 GLU 75 - HB3 ASN 85 OK 11 71 - 16 - ~2359=4, ~2485=3...(5) HB3 GLU 75 - HB3 ASN 85 OK 11 71 - 16 - ~2359=4, ~2485=3...(5) HG2 GLN 49 - HB3 ASN 85 OK 11 49 - 23 - 9360/4.4=4, 2.9/9280=4...(7) HG2 GLN 96 - HB3 ASN 85 poor 8 71 - 12 - 10963/3.5=4, 2660/3.5=3...(6) HB2 GLN 86 - HB3 ASP 46 lone 6 100 - 7 - 4.0/7494=2 HG2 GLN 86 - HB3 ASP 46 lone 6 96 - 6 - 5.0/7494=2 HG2 GLU 101 - HB3 ASP 46 lone 4 98 - 4 - 10950/1.8=1 HG3 GLU 101 - HB3 ASP 46 lone 4 97 - 4 - 10950/1.8=1 HB2 GLN 19 - HB3 ASP 46 lone 4 100 - 4 - HG3 GLU 54 - HB3 ASP 46 lone 3 99 - 3 - HG2 GLN 96 - HB3 ASP 46 lone 3 100 - 3 - HG2 GLN 89 - HB3 ASP 46 lone 3 88 - 3 - HG3 GLU 54 - HB3 ASN 85 lone 3 69 - 4 - HB3 GLN 72 - HB3 ASP 46 lone 2 99 - 2 - HG3 GLN 89 - HB3 ASP 46 lone 2 71 - 3 - HG3 GLU 94 - HB3 ASP 46 lone 2 96 - 2 - HG2 GLN 89 - HB3 ASN 85 lone 2 56 - 4 - HG3 GLU 94 - HB3 ASN 85 lone 2 64 - 3 - 2622/4.4=1 HB3 GLN 72 - HB3 ASN 85 lone 2 69 - 3 - HB2 GLN 19 - HB3 ASN 85 lone 2 70 - 3 - HG2 GLN 72 - HB3 ASP 46 lone 2 85 - 2 - HG2 GLU 101 - HB3 ASN 85 lone 2 66 - 2 - HG3 GLU 101 - HB3 ASN 85 lone 2 65 - 2 - HG2 GLN 72 - HB3 ASN 85 lone 2 54 - 3 - HG3 GLN 89 - HB3 ASN 85 lone 1 43 - 3 - Peak 9280 from cnoeabs.peaks (2.05, 3.17, 37.84 ppm; 4.49 A): 2 out of 12 assignments used, quality = 0.73: HB2 GLN 49 + HB3 ASP 46 OK 69 99 - 70 - 9277/1.8=24, 9371=15...(11) HB2 GLN 49 + HB3 ASN 85 OK 13 69 - 20 - 9356/4.4=5, 1.8/9373=4...(6) HG3 GLN 50 - HB3 ASP 46 lone 9 99 - 9 - 9277/1.8=4, 9271/8300=2 HG2 GLN 27 - HB3 ASP 46 lone 7 91 - 7 - 9277/1.8=2, 733/3.9=2 HG2 PRO 35 - HB3 ASP 46 lone 4 98 - 4 - 9277/1.8=1 HB2 TYR 39 - HB3 ASP 46 lone 4 95 - 4 - 9277/1.8=1 QE MET 92 - HB3 ASP 46 lone 3 96 - 3 - 9277/1.8=1 HG2 GLN 27 - HB3 ASN 85 lone 2 59 - 3 - 11090/3.5=1 HG3 GLN 50 - HB3 ASN 85 lone 1 69 - 2 - HB2 TYR 39 - HB3 ASN 85 lone 1 63 - 2 - QE MET 92 - HB3 ASN 85 lone 1 65 - 2 - HG2 PRO 35 - HB3 ASN 85 lone 1 67 - 1 - Peak 9281 from cnoeabs.peaks (1.45, 3.17, 37.84 ppm; 4.88 A): 4 out of 28 assignments used, quality = 0.95: QB ALA 45 + HB3 ASP 46 OK 67 94 - 72 - 9270/1.8=25, 1321/3.9=25...(6) QB ALA 47 + HB3 ASP 46 OK 53 88 - 60 - 8312/3.0=19, ~1326=17...(6) HD3 LYS 13 + HB3 ASP 46 OK 45 81 - 56 - 9276/1.8=8, 3.0/1334=7...(17) HD2 LYS 13 + HB3 ASP 46 OK 45 81 - 56 - 9276/1.8=8, 3.0/1334=7...(17) HG2 PRO 43 - HB3 ASP 46 OK 11 77 - 14 - ~9245=5, ~9244=4...(4) HB ILE 77 - HB3 ASP 46 OK 10 99 - 10 - 6565/4.6=2, 3.2/8508=2...(4) HG13 ILE 11 - HB3 ASP 46 poor 10 81 - 12 - 6565/4.6=4, 9274/3.0=3 HG LEU 70 - HB3 ASP 46 poor 10 88 - 11 - 2.1/8464=2, 9274/3.0=2...(4) QB ALA 47 - HB3 ASN 85 poor 8 56 - 14 - ~7421=5, 9284/4.0=4...(4) QB ALA 45 - HB3 ASN 85 poor 8 62 - 12 - 8300=2, 3.6/1332=1...(7) HB2 LEU 36 - HB3 ASP 46 lone 7 99 - 7 - 1032/4.6=1 HB ILE 77 - HB3 ASN 85 lone 6 68 - 8 - 4.5/6693=3, 2.1/11065=2, ~9981=2 QB ALA 57 - HB3 ASP 46 lone 5 99 - 5 - 4.4/9562=1 HG3 LYS 58 - HB3 ASP 46 lone 4 96 - 5 - 4.0/9562=1 HB3 LEU 51 - HB3 ASP 46 lone 4 70 - 6 - 4.2/6644=2 HG2 LYS 31 - HB3 ASP 46 lone 4 82 - 4 - 6565/4.6=2 HG3 LYS 58 - HB3 ASN 85 lone 3 64 - 4 - 4.0/9562=2 QB ALA 57 - HB3 ASN 85 lone 2 69 - 3 - 4.4/9562=1 HB2 LEU 109 - HB3 ASP 46 lone 2 82 - 2 - HB2 LEU 36 - HB3 ASN 85 lone 2 69 - 2 - HD3 LYS 13 - HB3 ASN 85 lone 1 50 - 3 - HD2 LYS 13 - HB3 ASN 85 lone 1 50 - 3 - HG LEU 70 - HB3 ASN 85 lone 1 56 - 2 - HG2 LYS 31 - HB3 ASN 85 lone 1 51 - 2 - HB3 LEU 51 - HB3 ASN 85 lone 1 42 - 3 - HG2 PRO 43 - HB3 ASN 85 lone 1 48 - 2 - HG13 ILE 11 - HB3 ASN 85 lone 1 50 - 2 - HB2 LEU 109 - HB3 ASN 85 lone 1 51 - 2 - Peak 9282 from cnoeabs.peaks (8.16, 1.43, 20.20 ppm; 4.29 A): 5 out of 8 assignments used, quality = 0.83: HE3 TRP 42 + QB ALA 47 OK 55 100 - 55 - 10718/2.9=17...(9) H LEU 70 + QB ALA 47 OK 37 96 - 39 - 9263/2.9=6, 6949=6...(13) H PHE 10 + QB ALA 47 OK 20 96 - 21 - 4.0/8307=3, 9263/2.9=3...(6) H VAL 29 + QB ALA 47 OK 16 65 - 25 - 3.0/1344=3, 9263/2.9=3...(9) H PHE 79 + QB ALA 47 OK 13 100 - 13 - 4.6/9283=3, 9263/2.9=2 H LEU 109 - QB ALA 47 poor 8 73 - 11 - 3.0/1344=2, 4.7/8303=2...(4) H VAL 6 - QB ALA 47 lone 8 95 - 9 - 9263/2.9=4, 6028/2.1=1 H HIS 111 - QB ALA 47 lone 2 87 - 3 - Peak 9283 from cnoeabs.peaks (8.43, 1.43, 20.20 ppm; 4.58 A): 1 out of 6 assignments used, quality = 0.98: H TRP 48 + QB ALA 47 OK 98 98 - 100 - 3.6=100 H ALA 22 - QB ALA 47 OK 30 77 - 39 - 4.3/9293=12, 3.0/8313=12...(6) H LEU 55 - QB ALA 47 OK 28 96 - 29 - 4.5/9293=7, 4.0/8303=4...(9) H ASN 78 - QB ALA 47 OK 26 84 - 31 - 3.6/8309=11, 9302/5.0=4...(9) H ASP 18 - QB ALA 47 OK 11 84 - 13 - ~7418=2, 9302/5.0=2, 6674/3.6=1 H ASP 82 - QB ALA 47 lone 6 70 - 9 - 4.0/8307=3, 9287/2.9=1 Peak 9284 from cnoeabs.peaks (8.77, 1.43, 20.20 ppm; 4.67 A): 4 out of 5 assignments used, quality = 0.55: H ALA 45 + QB ALA 47 OK 25 70 - 36 - ~8301=12, ~8295=9...(6) H ILE 23 + QB ALA 47 OK 24 65 - 37 - 3.6/8313=11, 4.9/8305=8...(9) H ILE 90 + QB ALA 47 OK 11 92 - 12 - 10823=4, 4.0/8303=1 H ASN 85 + QB ALA 47 OK 11 100 - 11 - ~7421=5, 4.0/8308=1 H GLU 63 - QB ALA 47 lone 6 79 - 8 - ~1962=1, 4.6/8314=1 Peak 9285 from cnoeabs.peaks (9.04, 1.43, 20.20 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.66: H PHE 40 + QB ALA 47 OK 66 84 - 79 - 4.1/8307=23, 4.1/8309=22...(14) H SER 34 - QB ALA 47 poor 8 73 - 11 - 4.1/8306=5 Peak 9288 from cnoeabs.peaks (7.13, 4.23, 54.83 ppm; 5.30 A): 4 out of 10 assignments used, quality = 0.92: QD PHE 40 + HA ALA 47 OK 86 100 - 87 - 9289/2.1=29, ~8307=22...(17) HZ PHE 40 + HA ALA 47 OK 26 57 - 46 - 9289/2.1=11, 5.8/8310=11...(8) HD2 HIS 59 + HA ALA 47 OK 12 100 - 12 - 5632=4, 9289/2.1=3 QD PHE 40 + HA LEU 109 OK 12 66 - 19 - 9224=2, 2.5/8310=2...(7) H LYS 98 - HA ALA 47 lone 8 90 - 9 - 9289/2.1=3, 9383/1340=2 HZ PHE 40 - HA LEU 109 lone 3 31 - 9 - 3.8/9224=2, 5.8/8310=1 HD1 TRP 16 - HA ALA 47 lone 2 85 - 3 - H LYS 98 - HA LEU 109 lone 2 54 - 3 - HD2 HIS 59 - HA LEU 109 lone 1 66 - 2 - HD1 TRP 16 - HA LEU 109 lone 1 50 - 2 - Peak 9289 from cnoeabs.peaks (7.12, 1.43, 20.20 ppm; 4.14 A): 2 out of 5 assignments used, quality = 0.88: QD PHE 40 + QB ALA 47 OK 82 100 - 82 - 2.5/8307=23, 2.5/8309=22...(18) HZ PHE 40 + QB ALA 47 OK 32 79 - 41 - 5.8/8307=10, 5.8/8309=9...(9) HD2 HIS 59 - QB ALA 47 lone 9 100 - 8 - 5632/2.1=2, 3.9/8308=1 H LYS 98 - QB ALA 47 lone 8 99 - 8 - 9288/2.1=1 HD1 TRP 16 - QB ALA 47 lone 2 65 - 3 - Peak 9292 from cnoeabs.peaks (2.69, 4.23, 54.83 ppm; 4.94 A): 4 out of 12 assignments used, quality = 0.80: HB2 PHE 40 + HA ALA 47 OK 70 84 - 84 - 8307/2.1=22, ~8309=21...(14) HB2 ASP 82 + HA ALA 47 OK 16 99 - 16 - 8307/2.1=4, ~7420=3...(4) HB2 ASN 87 + HA LEU 109 OK 11 66 - 16 - 4.3/1340=4, 3377/3.0=2...(7) HB3 ASP 65 + HA ALA 47 OK 11 65 - 17 - 8307/2.1=4, 9222=2...(6) HB3 PHE 10 - HA ALA 47 poor 8 79 - 10 - 8307/2.1=4, ~11233=2 HE2 LYS 84 - HA LEU 109 poor 8 65 - 12 - 11182/4.0=3, 3285/3.7=2...(4) HB2 ASN 87 - HA ALA 47 lone 8 100 - 8 - 4.3/1340=3, 3383/1340=2 HB2 PHE 40 - HA LEU 109 poor 6 49 - 12 - 2.5/9288=3, 1.8/9223=2...(5) HE2 LYS 84 - HA ALA 47 lone 5 100 - 5 - 8307/2.1=1 HB2 ASP 82 - HA LEU 109 lone 2 64 - 3 - HB3 PHE 10 - HA LEU 109 lone 2 45 - 4 - HB3 ASP 65 - HA LEU 109 lone 1 36 - 3 - Peak 9293 from cnoeabs.peaks (0.30, 1.43, 20.20 ppm; 4.26 A): 3 out of 3 assignments used, quality = 0.50: QG1 VAL 21 + QB ALA 47 OK 28 99 - 28 - 8867=7, 4.3/9283=3...(9) QD2 LEU 55 + QB ALA 47 OK 17 71 - 23 - 3.1/8303=4, 4.5/9283=3...(8) QG2 VAL 76 + QB ALA 47 OK 16 100 - 16 - 9976/8304=3, 8511/8309=2...(5) Peak 9295 from cnoeabs.peaks (3.56, 6.70, 125.35 ppm; 4.45 A): 2 out of 7 assignments used, quality = 0.98: HA THR 74 + HD1 TRP 48 OK 88 98 - 90 - 9914=32, 4.4/8478=26...(19) HA TRP 48 + HD1 TRP 48 OK 82 87 - 94 - 4.6=89, 9342/2.6=12...(10) HA ILE 67 - HD1 TRP 48 OK 24 100 - 24 - 9342/2.6=7, 8463/9329=3...(7) HA VAL 76 - HD1 TRP 48 OK 23 63 - 36 - 9914=9, 8502/2.6=8...(8) HB3 TRP 60 - HD1 TRP 48 OK 18 93 - 19 - 9342/2.6=3, 6.4/10833=3...(9) HA GLU 56 - HD1 TRP 48 OK 14 98 - 14 - 9525/3.9=3, 9342/2.6=2 HD2 PRO 43 - HD1 TRP 48 poor 10 81 - 12 - 3.0/9324=5, 8507/8506=2, ~9343=1 Peak 9296 from cnoeabs.peaks (3.44, 7.27, 120.40 ppm; 4.66 A): 2 out of 10 assignments used, quality = 0.47: HA GLN 49 + HE3 TRP 48 OK 40 98 - 41 - 3.0/11077=11, 9354/2.5=9...(8) HA LEU 51 + HE3 TRP 48 OK 13 84 - 15 - 10420/6.0=3, 9354/2.5=3...(4) HB3 TRP 80 - HE3 TRP 48 poor 9 77 - 11 - 2538/4.2=3, 11290/5.3=1 HA ARG 66 - HE3 TRP 48 lone 9 97 - 9 - 5.3/8655=2 HA ALA 95 - HE3 TRP 48 poor 8 75 - 10 - 10132/4.3=2, 2.9/11077=2...(5) HA GLN 49 - HE3 TRP 60 lone 4 48 - 9 - 3.0/9352=2, 8316/4.3=1...(4) HB3 TRP 80 - HE3 TRP 60 poor 3 33 - 10 - 6.5/5698=1, 6.4/5693=1...(4) HA ARG 66 - HE3 TRP 60 lone 2 47 - 4 - HA LEU 51 - HE3 TRP 60 lone 2 37 - 5 - HA ALA 95 - HE3 TRP 60 lone 2 32 - 5 - 2.1/10130=2 Peak 9297 from cnoeabs.peaks (3.89, 7.27, 120.40 ppm; 6.00 A): 4 out of 16 assignments used, quality = 0.59: HA ILE 61 + HE3 TRP 60 OK 27 51 - 54 - 11085/2.5=13...(10) HA ILE 61 + HE3 TRP 48 OK 26 100 - 25 - 3.2/8383=4, 2.9/5614=3...(11) HA VAL 69 + HE3 TRP 48 OK 15 75 - 20 - ~8460=4, ~9798=4...(5) HA GLN 81 + HE3 TRP 48 OK 11 73 - 14 - 3.7/8655=2, 10652/4.2=2...(6) HA GLU 94 - HE3 TRP 48 lone 9 92 - 9 - 3.6/11077=2...(4) HD3 PRO 43 - HE3 TRP 60 poor 7 31 - 23 - 11085/2.5=7, ~9589=4...(6) HA GLN 81 - HE3 TRP 60 poor 6 31 - 18 - 11085/2.5=5, 10659=2...(7) HD3 PRO 43 - HE3 TRP 48 lone 4 73 - 5 - HB2 SER 107 - HE3 TRP 48 lone 3 100 - 3 - HA GLU 94 - HE3 TRP 60 lone 3 42 - 7 - 11085/2.5=2 HA3 GLY 30 - HE3 TRP 48 lone 3 87 - 3 - HB2 SER 107 - HE3 TRP 60 lone 2 51 - 5 - HA VAL 69 - HE3 TRP 60 lone 2 32 - 8 - 11085/2.5=2, 9809/4.2=1 HB3 SER 4 - HE3 TRP 48 lone 2 81 - 3 - HB3 SER 4 - HE3 TRP 60 lone 1 35 - 3 - HA3 GLY 30 - HE3 TRP 60 lone 1 39 - 3 - Peak 9298 from cnoeabs.peaks (6.72, 3.58, 62.67 ppm; 4.20 A): 3 out of 5 assignments used, quality = 0.87: HD1 TRP 48 + HA TRP 48 OK 83 96 - 86 - 4.6=74, 2.6/9342=12...(10) HE22 GLN 27 + HA TRP 48 OK 14 87 - 16 - 8626/3.0=3, 8630/3.0=3...(5) HD22 ASN 78 + HA TRP 48 OK 14 81 - 17 - 1.7/9300=4, 5.6/9302=3...(7) HE21 GLN 49 - HA TRP 48 poor 9 75 - 12 - 9363/3.0=5, ~10816=4 HE21 GLN 89 - HA TRP 48 lone 3 92 - 3 - Peak 9299 from cnoeabs.peaks (7.29, 3.58, 62.67 ppm; 4.76 A): 1 out of 15 assignments used, quality = 0.98: HE3 TRP 48 + HA TRP 48 OK 98 98 - 100 - 4.7=100 HZ2 TRP 48 - HA TRP 48 OK 43 68 - 64 - 7.7=23, 5.0/9298=17...(12) HE3 TRP 60 - HA TRP 48 OK 24 96 - 25 - 8645=5, 4.2/1882=3...(10) QD PHE 99 - HA TRP 48 OK 17 96 - 18 - 9352/3.6=3, 8631/3.0=2...(7) QE PHE 79 - HA TRP 48 OK 15 91 - 17 - 2.2/9301=4, 8631/3.0=2...(4) HH2 TRP 60 - HA TRP 48 OK 15 82 - 18 - 10832/4.6=3, 4.3/8645=3...(8) HE22 GLN 86 - HA TRP 48 OK 14 98 - 14 - 9352/3.6=6, 8631/3.0=2...(4) HE3 TRP 80 - HA TRP 48 OK 12 96 - 12 - 9352/3.6=3, 8631/3.0=2...(4) HH2 TRP 42 - HA TRP 48 lone 7 99 - 7 - QE PHE 10 - HA TRP 48 lone 7 68 - 10 - 5618/7.0=1, 4.4/8625=1 H PHE 99 - HA TRP 48 lone 7 81 - 8 - 4.8/9320=2, 4.2/9316=1 HZ PHE 79 - HA TRP 48 lone 6 65 - 10 - 3.8/9301=3, ~8627=1, ~8631=1 HZ PHE 10 - HA TRP 48 lone 6 68 - 8 - 8627/3.0=1 QE PHE 104 - HA TRP 48 lone 5 84 - 6 - H ASN 20 - HA TRP 48 lone 5 84 - 6 - 9352/3.6=1 Peak 9300 from cnoeabs.peaks (7.57, 3.58, 62.67 ppm; 4.55 A): 1 out of 8 assignments used, quality = 1.00: H GLN 49 + HA TRP 48 OK 100 100 - 100 - 3.6=100 H ASN 68 - HA TRP 48 OK 28 90 - 31 - 6894=5, 4.6/9301=4...(10) HD21 ASN 78 - HA TRP 48 OK 21 99 - 21 - 1.7/9298=5, 9303/3.0=3...(6) H ARG 44 - HA TRP 48 OK 15 90 - 16 - 3.7/9319=4, 8628/3.0=2...(5) H GLN 86 - HA TRP 48 poor 10 98 - 10 - 11077/4.7=2, 8632/3.0=2...(5) H GLU 75 - HA TRP 48 lone 5 59 - 9 - 4.6/7046=2, 4.4/2341=1 HD22 ASN 87 - HA TRP 48 lone 3 88 - 4 - H ALA 95 - HA TRP 48 lone 2 68 - 3 - 11077/4.7=1 Peak 9301 from cnoeabs.peaks (7.68, 3.58, 62.67 ppm; 4.87 A): 4 out of 10 assignments used, quality = 0.86: H LEU 51 + HA TRP 48 OK 65 92 - 70 - 9404=19, 4.0/9403=17...(12) H VAL 69 + HA TRP 48 OK 36 99 - 36 - 4.7/6938=7, 4.0/9318=5...(11) H LYS 84 + HA TRP 48 OK 25 95 - 27 - 4.9/9319=5, 4.9/9319=4...(8) QD PHE 79 + HA TRP 48 OK 20 99 - 21 - 10840/7.0=2, 2.2/9299=2...(7) HD21 ASN 108 - HA TRP 48 lone 7 70 - 10 - 3.5/8625=2, ~7338=2...(4) H GLU 54 - HA TRP 48 poor 6 61 - 10 - 4.6/9302=4, 6654/9424=2 HE3 TRP 16 - HA TRP 48 lone 6 100 - 6 - H GLU 94 - HA TRP 48 lone 4 79 - 5 - 7185/3.6=2 H TYR 39 - HA TRP 48 lone 3 65 - 5 - HE22 GLN 96 - HA TRP 48 lone 2 68 - 3 - Peak 9302 from cnoeabs.peaks (8.43, 3.58, 62.67 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.99: H TRP 48 + HA TRP 48 OK 99 99 - 100 - 3.0=100 H ASN 78 - HA TRP 48 OK 25 81 - 31 - 3.6/8624=8, 8633/3.0=4...(13) H LEU 55 - HA TRP 48 OK 19 94 - 20 - 4.0/9318=3, 8629/3.0=2...(8) H ASP 18 - HA TRP 48 OK 13 87 - 15 - 8629/3.0=2, 9353/3.6=2...(4) H ALA 22 - HA TRP 48 lone 4 73 - 5 - 9283/5.0=2 H ASP 82 - HA TRP 48 lone 2 65 - 3 - Peak 9304 from cnoeabs.peaks (8.40, 6.70, 125.35 ppm; 5.69 A): 2 out of 6 assignments used, quality = 1.00: H TRP 48 + HD1 TRP 48 OK 99 99 - 100 - 5.6=100 H ALA 73 + HD1 TRP 48 OK 81 88 - 91 - 2.9/8478=43, ~8501=33...(13) H ASP 53 - HD1 TRP 48 OK 32 93 - 34 - 4.7/10773=7, 9308/2.6=6...(12) H ASP 18 - HD1 TRP 48 OK 21 100 - 20 - 8633/3.9=3, 8629/3.9=3...(8) H LEU 55 - HD1 TRP 48 OK 12 59 - 20 - 9302/4.6=4, 4.0/9325=4...(7) H VAL 103 - HD1 TRP 48 poor 9 77 - 11 - 9308/2.6=3, 9843/9329=1...(4) Peak 9305 from cnoeabs.peaks (8.49, 6.70, 125.35 ppm; 5.31 A): 4 out of 8 assignments used, quality = 0.92: H THR 74 + HD1 TRP 48 OK 87 94 - 93 - 8657/2.6=42, 3.6/8478=40...(12) H ILE 28 + HD1 TRP 48 OK 14 84 - 17 - 9307/2.6=5, ~9340=4, 4.0/9325=2 H ASN 78 + HD1 TRP 48 OK 13 59 - 23 - 3.6/8635=11, 9307/2.6=3...(6) H SER 9 + HD1 TRP 48 OK 13 97 - 14 - 4.1/8026=5, 9307/2.6=4 H ASP 82 - HD1 TRP 48 lone 6 75 - 8 - 9307/2.6=2, 2331/8478=2 H HIS 7 - HD1 TRP 48 lone 5 94 - 5 - 9307/2.6=1 H ALA 22 - HD1 TRP 48 lone 4 68 - 6 - 9307/2.6=1 H ASP 46 - HD1 TRP 48 lone 3 91 - 3 - Peak 9314 from cnoeabs.peaks (1.51, 3.58, 62.67 ppm; 3.95 A): 4 out of 12 assignments used, quality = 0.80: QB ALA 73 + HA TRP 48 OK 50 99 - 50 - 8478/4.6=20, 8501/6.4=11...(10) HB3 LEU 51 + HA TRP 48 OK 47 75 - 63 - 3.1/9405=16, 9403=13...(14) HG LEU 12 + HA TRP 48 OK 13 98 - 13 - 2.1/9317=2, 2.1/9319=2...(4) HB3 LYS 84 + HA TRP 48 OK 13 100 - 13 - 4.0/9301=3, 1.8/9317=1...(4) HG LEU 109 - HA TRP 48 poor 9 92 - 10 - 2.1/9318=2, 9323/4.6=1 HG2 PRO 43 - HA TRP 48 poor 9 68 - 14 - 2.3/9319=5, ~9313=2...(5) HD3 LYS 88 - HA TRP 48 lone 5 100 - 5 - HD2 LYS 88 - HA TRP 48 lone 5 100 - 5 - HB2 LEU 109 - HA TRP 48 lone 5 61 - 7 - 3.1/9318=2, 3.1/9317=1 HD3 LYS 13 - HA TRP 48 lone 2 63 - 3 - HD2 LYS 13 - HA TRP 48 lone 2 63 - 3 - HB3 LYS 58 - HA TRP 48 lone 2 61 - 3 - Peak 9315 from cnoeabs.peaks (1.42, 3.58, 62.67 ppm; 4.25 A): 4 out of 10 assignments used, quality = 0.97: QB ALA 47 + HA TRP 48 OK 74 100 - 74 - 5.0=63, ~9287=7...(11) HG LEU 70 + HA TRP 48 OK 60 100 - 60 - 2.1/9328=28, 2.9/2204=7...(11) HB ILE 77 + HA TRP 48 OK 44 61 - 72 - 3.2/9319=15, 3.0/8624=10...(23) HB3 LYS 52 + HA TRP 48 OK 43 81 - 53 - 4.0/9424=11, 1.8/9320=10...(21) HG13 ILE 11 - HA TRP 48 OK 33 100 - 33 - 2.1/8058=9, 9312/3.0=4...(9) HG2 LYS 31 - HA TRP 48 lone 8 100 - 8 - 2234/9328=1 QB ALA 57 - HA TRP 48 lone 6 94 - 7 - HB2 LYS 88 - HA TRP 48 lone 6 73 - 8 - 10789/9319=1 HB2 LEU 36 - HA TRP 48 lone 4 68 - 6 - 3.1/9318=1, 3.1/9316=1 QB ALA 3 - HA TRP 48 lone 1 61 - 1 - Peak 9316 from cnoeabs.peaks (1.11, 3.58, 62.67 ppm; 4.36 A): 4 out of 11 assignments used, quality = 0.92: HB2 LEU 51 + HA TRP 48 OK 65 99 - 66 - 1.8/9403=20, 3.1/9405=19...(12) HG LEU 51 + HA TRP 48 OK 63 100 - 63 - 2.1/9405=22, 3.0/9403=16...(10) HG3 ARG 66 + HA TRP 48 OK 22 93 - 23 - 2.8/8625=4, 2.8/9727=2...(8) HD3 LYS 98 + HA TRP 48 OK 16 100 - 16 - 3.0/9320=3, 1.8/9317=2...(6) HB VAL 14 - HA TRP 48 lone 9 99 - 9 - ~8815=2, 2.1/9320=2, 349/9405=1 HB2 LYS 98 - HA TRP 48 poor 8 70 - 12 - 3.0/9320=3, 3.5/9317=2...(4) QD1 LEU 36 - HA TRP 48 poor 8 63 - 12 - 9148/4.6=3, 2.1/9318=2 QG2 THR 8 - HA TRP 48 lone 7 79 - 9 - 8026/4.6=3 HG2 LYS 13 - HA TRP 48 lone 3 65 - 4 - HG3 LYS 13 - HA TRP 48 lone 3 65 - 4 - QG2 THR 5 - HA TRP 48 lone 1 91 - 1 - Peak 9317 from cnoeabs.peaks (0.86, 3.58, 62.67 ppm; 4.98 A): 4 out of 16 assignments used, quality = 0.92: QD1 LEU 51 + HA TRP 48 OK 77 100 - 77 - 2.1/9405=26, 3.1/9403=20...(12) QG2 ILE 11 + HA TRP 48 OK 39 100 - 39 - 2.9/8058=10, 3.2/9315=5...(10) QG1 VAL 69 + HA TRP 48 OK 25 65 - 39 - 4.2/6938=8, 9820/9328=7...(10) QD1 LEU 12 + HA TRP 48 OK 22 99 - 23 - 2.1/9314=4, 10428/9328=2...(7) HD2 LYS 98 - HA TRP 48 OK 21 99 - 21 - 1.8/9316=4, 3.0/9320=3...(6) QD2 LEU 17 - HA TRP 48 OK 19 98 - 20 - 4.9/9302=2, 489/3.0=2...(7) HB2 LYS 84 - HA TRP 48 OK 17 94 - 18 - 4.0/9301=4, 1.8/9314=4...(4) QD1 LEU 17 - HA TRP 48 OK 17 92 - 18 - 4.9/9302=2, 481/3.0=2...(6) QD1 LEU 109 - HA TRP 48 OK 16 96 - 17 - 2.1/9314=3, 2.1/9318=3...(6) QG2 VAL 25 - HA TRP 48 OK 13 99 - 13 - 10905/5.0=2...(3) HG LEU 15 - HA TRP 48 OK 12 96 - 12 - 2.1/9320=2, 8468/9328=1 QG2 VAL 102 - HA TRP 48 lone 9 95 - 10 - 10303/9405=1 QG1 VAL 103 - HA TRP 48 lone 7 96 - 7 - QG2 VAL 103 - HA TRP 48 lone 4 59 - 7 - QG1 VAL 6 - HA TRP 48 lone 4 98 - 4 - QG2 VAL 6 - HA TRP 48 lone 4 94 - 4 - Peak 9318 from cnoeabs.peaks (0.76, 3.58, 62.67 ppm; 3.46 A): 6 out of 11 assignments used, quality = 0.83: QD1 ILE 11 + HA TRP 48 OK 38 99 - 38 - 8058=10, 8746/4.6=5...(11) QD1 ILE 23 + HA TRP 48 OK 35 100 - 35 - 8058=9, 8746/4.6=5...(10) QG2 VAL 69 + HA TRP 48 OK 26 90 - 29 - 8577/9328=6, 4.2/6938=4...(8) HG2 LYS 52 + HA TRP 48 OK 24 65 - 36 - 4.9/9424=6, 2.9/9320=5...(16) HB3 LEU 55 + HA TRP 48 OK 18 98 - 19 - 4.0/9302=2, 1671/3.0=2...(7) QG1 VAL 29 + HA TRP 48 OK 11 100 - 11 - 9077/4.6=2, 8303/5.0=1 QD2 LEU 109 - HA TRP 48 lone 10 100 - 10 - 2.1/9314=2 QD2 LEU 36 - HA TRP 48 poor 7 71 - 10 - 9147/4.6=2 QG2 ILE 28 - HA TRP 48 lone 6 85 - 7 - 8303/5.0=1 QG2 VAL 29 - HA TRP 48 lone 5 73 - 7 - 9074/4.6=1 QG2 ILE 90 - HA TRP 48 lone 4 87 - 5 - Peak 9319 from cnoeabs.peaks (0.59, 3.58, 62.67 ppm; 4.00 A): 4 out of 5 assignments used, quality = 0.91: QD1 ILE 77 + HA TRP 48 OK 77 100 - 77 - 8506/4.6=18, 8509/3.0=18...(20) QD1 LEU 83 + HA TRP 48 OK 31 98 - 32 - 9321/3.0=5, 9322/3.0=5...(10) QD2 LEU 83 + HA TRP 48 OK 24 84 - 29 - 9321/3.0=4, 9322/3.0=4...(10) HB2 PRO 43 + HA TRP 48 OK 22 100 - 22 - 8304/5.0=4, 9322/3.0=4...(7) QD2 LEU 12 - HA TRP 48 poor 7 59 - 12 - 2.1/9314=3, 2.1/9317=2...(4) Peak 9320 from cnoeabs.peaks (0.47, 3.58, 62.67 ppm; 4.01 A): 3 out of 7 assignments used, quality = 0.93: QD2 LEU 51 + HA TRP 48 OK 73 99 - 74 - 9405=27, 3.1/9403=14...(14) HB2 LYS 52 + HA TRP 48 OK 52 100 - 52 - 4.0/9424=10, 8332/9328=8...(24) HG12 ILE 77 + HA TRP 48 OK 48 70 - 70 - 2.1/9319=17, ~8509=10...(20) QD1 LEU 55 - HA TRP 48 OK 17 68 - 25 - 3.1/9318=3, 8566/9328=3...(9) HG3 LYS 98 - HA TRP 48 OK 16 99 - 17 - 3.0/9316=2, 3.0/9317=1...(6) QG2 VAL 14 - HA TRP 48 poor 9 65 - 14 - 8815/3.0=2, 2.1/9316=1 QD2 LEU 15 - HA TRP 48 lone 8 85 - 9 - Peak 9321 from cnoeabs.peaks (0.58, 2.78, 29.31 ppm; 4.05 A): 4 out of 4 assignments used, quality = 0.90: QD1 ILE 77 + HB2 TRP 48 OK 79 100 - 79 - 8509=27, 8506/3.9=23...(16) QD1 LEU 83 + HB2 TRP 48 OK 26 95 - 28 - 9322/1.8=7, 9319/3.0=6...(7) QD2 LEU 83 + HB2 TRP 48 OK 22 90 - 24 - 9322/1.8=5, 9319/3.0=5...(7) HB2 PRO 43 + HB2 TRP 48 OK 18 100 - 18 - 9322/1.8=5, 9319/3.0=4...(5) Peak 9322 from cnoeabs.peaks (0.59, 3.39, 29.31 ppm; 4.30 A): 4 out of 5 assignments used, quality = 0.93: QD1 ILE 77 + HB3 TRP 48 OK 83 100 - 83 - 8506/3.9=26, 8509/1.8=25...(17) QD1 LEU 83 + HB3 TRP 48 OK 33 98 - 34 - 9321/1.8=8, 9319/3.0=6...(7) QD2 LEU 83 + HB3 TRP 48 OK 25 84 - 29 - 9321/1.8=6, 9319/3.0=5...(7) HB2 PRO 43 + HB3 TRP 48 OK 23 100 - 23 - 9321/1.8=5, 9319/3.0=5...(8) QD2 LEU 12 - HB3 TRP 48 lone 6 59 - 9 - ~9314=2, 9319/3.0=1...(5) Peak 9323 from cnoeabs.peaks (1.52, 6.70, 125.35 ppm; 3.65 A): 2 out of 10 assignments used, quality = 0.84: QB ALA 73 + HD1 TRP 48 OK 82 100 - 82 - 8478=44, 8501/2.6=29...(13) HB3 LEU 51 + HD1 TRP 48 OK 13 61 - 22 - 3.1/10423=11, 9403/4.6=5...(4) HG LEU 109 - HD1 TRP 48 lone 10 98 - 10 - 9345/2.6=2, 2.1/9325=1 HG LEU 12 - HD1 TRP 48 lone 9 100 - 9 - 9345/2.6=2, 9314/4.6=1 HB3 LYS 84 - HD1 TRP 48 lone 8 100 - 8 - 9314/4.6=1 HB3 LEU 83 - HD1 TRP 48 poor 8 68 - 12 - 3.1/9324=4, 3.1/9324=3...(4) HB3 LEU 109 - HD1 TRP 48 lone 7 71 - 9 - 9345/2.6=2, 4.2/9894=1...(4) HD3 LYS 88 - HD1 TRP 48 lone 6 100 - 6 - HD2 LYS 88 - HD1 TRP 48 lone 6 100 - 6 - HB3 LYS 58 - HD1 TRP 48 lone 2 75 - 3 - Peak 9324 from cnoeabs.peaks (0.58, 6.70, 125.35 ppm; 4.49 A): 4 out of 4 assignments used, quality = 0.91: QD1 ILE 77 + HD1 TRP 48 OK 80 100 - 80 - 8506=45, 8509/3.9=18...(15) QD1 LEU 83 + HD1 TRP 48 OK 29 95 - 31 - 9322/3.9=5, 9321/3.9=5...(12) HB2 PRO 43 + HD1 TRP 48 OK 21 100 - 21 - 9322/3.9=4, 9321/3.9=4...(7) QD2 LEU 83 + HD1 TRP 48 OK 21 90 - 23 - 9321/3.9=4, 9322/3.9=4...(9) Peak 9325 from cnoeabs.peaks (0.76, 6.70, 125.35 ppm; 5.62 A): 5 out of 11 assignments used, quality = 0.96: QD1 ILE 11 + HD1 TRP 48 OK 56 100 - 56 - 8746=17, 8935/9329=10...(14) QD1 ILE 23 + HD1 TRP 48 OK 54 100 - 54 - 8746=17, 9318/4.6=8...(14) QG2 VAL 69 + HD1 TRP 48 OK 46 94 - 49 - 8577/9329=17...(13) HG2 LYS 52 + HD1 TRP 48 OK 40 73 - 55 - 9413/9329=11...(16) HB3 LEU 55 + HD1 TRP 48 OK 38 99 - 38 - ~9846=9, ~9349=7...(10) QG1 VAL 29 - HD1 TRP 48 OK 31 99 - 31 - 9077=10, 2.1/9074=6...(8) QD2 LEU 36 - HD1 TRP 48 OK 29 79 - 36 - 2.1/9148=12, 9147=11...(8) QG2 ILE 28 - HD1 TRP 48 OK 24 91 - 26 - ~9340=4, ~9344=3...(7) QD2 LEU 109 - HD1 TRP 48 OK 21 100 - 21 - 2.1/9323=3, 8493/8478=3...(8) QG2 VAL 29 - HD1 TRP 48 OK 16 65 - 25 - 2.1/9077=9, 9074=4...(7) QG2 ILE 90 - HD1 TRP 48 OK 13 92 - 14 - ~9836=3, ~9343=2, 9348/2.6=2 Peak 9328 from cnoeabs.peaks (-0.13, 3.58, 62.67 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.91: QD2 LEU 70 + HA TRP 48 OK 91 100 - 91 - 9329/4.6=25, 9350/6.4=20...(33) Peak 9329 from cnoeabs.peaks (-0.13, 6.70, 125.35 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 70 + HD1 TRP 48 OK 99 100 - 99 - 9350/2.6=50, 9328/4.6=35...(25) Peak 9330 from cnoeabs.peaks (0.42, 7.32, 114.28 ppm; 4.14 A): 2 out of 3 assignments used, quality = 0.95: QD1 LEU 70 + HZ2 TRP 48 OK 92 100 - 92 - 2.1/9338=31, ~9350=22...(19) QD1 LEU 55 + HZ2 TRP 48 OK 37 99 - 38 - 9846/2.8=9, 8566/9338=5...(11) QD2 LEU 15 - HZ2 TRP 48 OK 16 91 - 17 - 9349/2.8=3, 9331/2.5=3...(6) Peak 9331 from cnoeabs.peaks (0.40, 7.08, 124.04 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.93: QD1 LEU 70 + HH2 TRP 48 OK 87 91 - 96 - 2.1/10828=40, ~9338=37...(19) QD1 LEU 55 + HH2 TRP 48 OK 36 77 - 47 - 9330/2.5=11, 9846/5.0=11...(12) QD2 LEU 15 + HH2 TRP 48 OK 19 57 - 34 - 3.1/10823=5, 9330/2.5=5...(12) Peak 9332 from cnoeabs.peaks (1.60, 7.32, 114.28 ppm; 4.12 A): 1 out of 18 assignments used, quality = 0.95: HB2 LEU 70 + HZ2 TRP 48 OK 95 100 - 95 - 9835/2.8=29, 3.1/9338=26...(22) HB2 LEU 55 - HZ2 TRP 48 OK 33 100 - 33 - 3.1/9330=7, ~9846=4...(12) HD3 LYS 31 - HZ2 TRP 48 OK 20 91 - 23 - ~9335=2, ~9335=2...(12) HD2 LYS 31 - HZ2 TRP 48 OK 20 91 - 23 - ~9335=2, ~9335=2...(12) HB2 ARG 66 - HZ2 TRP 48 OK 18 97 - 18 - 3.4/10892=2, 2.9/9336=2...(10) HG13 ILE 67 - HZ2 TRP 48 OK 14 100 - 14 - 4.0/11075=2, 9344/2.8=2...(6) HB ILE 28 - HZ2 TRP 48 OK 12 95 - 13 - 9344/2.8=3, ~9340=2...(4) HB2 GLN 50 - HZ2 TRP 48 OK 12 90 - 13 - 3.0/1396=2, ~9386=1...(7) HB ILE 11 - HZ2 TRP 48 OK 10 81 - 13 - 9344/2.8=3, ~9346=2...(4) HG13 ILE 77 - HZ2 TRP 48 poor 8 77 - 11 - 2.1/9969=6, 2455/6.5=2 HG LEU 36 - HZ2 TRP 48 lone 6 63 - 9 - 2.1/9336=2, ~9333=2...(5) HB3 LYS 13 - HZ2 TRP 48 lone 6 100 - 6 - HD2 LYS 58 - HZ2 TRP 48 lone 5 94 - 6 - QB ALA 62 - HZ2 TRP 48 lone 5 82 - 6 - 2.9/9643=2 HB3 PRO 43 - HZ2 TRP 48 lone 3 61 - 5 - 9344/2.8=1, ~9343=1 HB2 ARG 44 - HZ2 TRP 48 lone 2 94 - 2 - HG2 ARG 44 - HZ2 TRP 48 lone 1 77 - 2 - HG3 ARG 44 - HZ2 TRP 48 lone 1 73 - 2 - Peak 9333 from cnoeabs.peaks (1.17, 7.08, 124.04 ppm; 4.66 A): 5 out of 10 assignments used, quality = 0.94: HD3 LYS 52 + HH2 TRP 48 OK 83 99 - 84 - 9434=15, 9435/2.4=15...(24) HB2 LYS 98 + HH2 TRP 48 OK 35 93 - 37 - 9337/2.4=5, 1.8/2706=4...(16) HG3 ARG 66 + HH2 TRP 48 OK 18 69 - 26 - 2.8/9335=3, 2.8/9334=3...(11) QD1 LEU 36 + HH2 TRP 48 OK 17 96 - 17 - 9148/6.6=3, 9337/2.4=3...(5) HD2 LYS 84 + HH2 TRP 48 OK 16 67 - 23 - 1.8/10824=3, 3.0/9334=3...(11) HG2 LYS 13 - HH2 TRP 48 lone 8 95 - 9 - 9337/2.4=1, 9336/2.5=1 HG3 LYS 13 - HH2 TRP 48 lone 8 95 - 9 - 9337/2.4=1, 9336/2.5=1 HB2 LEU 12 - HH2 TRP 48 lone 6 96 - 7 - HG2 LYS 88 - HH2 TRP 48 lone 2 75 - 3 - QG2 THR 5 - HH2 TRP 48 lone 1 73 - 2 - Peak 9334 from cnoeabs.peaks (2.81, 7.08, 124.04 ppm; 5.57 A): 2 out of 9 assignments used, quality = 0.96: HE3 LYS 52 + HH2 TRP 48 OK 91 100 - 91 - 1.8/9335=18, 3.0/9333=18...(25) HB2 TRP 48 + HH2 TRP 48 OK 61 89 - 68 - 7.3=44, 5.3/9310=15...(8) HD2 ARG 66 - HH2 TRP 48 OK 40 98 - 41 - 1.8/9335=5, 2.8/9333=4...(18) HE3 LYS 84 - HH2 TRP 48 OK 37 99 - 37 - 3.0/10824=5, 10820/2.4=3...(16) HB2 PHE 10 - HH2 TRP 48 OK 33 97 - 34 - 10820/2.4=3...(17) HB3 ASN 108 - HH2 TRP 48 OK 22 88 - 25 - 2993/2.4=5, ~2986=4...(9) HB2 ASN 108 - HH2 TRP 48 OK 21 80 - 26 - 2986/2.4=5, ~2993=4...(9) HG2 GLN 81 - HH2 TRP 48 OK 10 82 - 12 - 10639/2.5=2, 8655/4.3=1 HB2 ASN 78 - HH2 TRP 48 lone 3 59 - 4 - Peak 9335 from cnoeabs.peaks (2.93, 7.08, 124.04 ppm; 4.92 A): 3 out of 14 assignments used, quality = 0.93: HE2 LYS 52 + HH2 TRP 48 OK 83 97 - 86 - 3.0/9333=15...(25) HE3 LYS 31 + HH2 TRP 48 OK 35 99 - 36 - 1.8/9439=4, 9439=4...(16) HE2 LYS 31 + HH2 TRP 48 OK 35 99 - 36 - 1.8/9439=4, 9439=4...(16) HD3 ARG 66 - HH2 TRP 48 OK 25 82 - 30 - 1.8/9334=4, 2.8/9333=3...(12) HB2 TRP 60 - HH2 TRP 48 OK 14 71 - 19 - ~11075=3, ~1898=3...(7) HB3 PHE 104 - HH2 TRP 48 lone 7 100 - 7 - 10821/2.4=1 HB2 PHE 104 - HH2 TRP 48 lone 7 100 - 7 - 10821/2.4=1 HB2 ASN 71 - HH2 TRP 48 lone 5 97 - 5 - 4.4/7002=1 HB3 ASP 82 - HH2 TRP 48 lone 3 99 - 3 - HB3 ASN 78 - HH2 TRP 48 lone 3 79 - 3 - HD2 ARG 44 - HH2 TRP 48 lone 2 65 - 3 - HD3 ARG 44 - HH2 TRP 48 lone 2 63 - 3 - HB3 HIS 111 - HH2 TRP 48 lone 2 96 - 2 - HB2 ASN 85 - HH2 TRP 48 lone 1 73 - 1 - Peak 9336 from cnoeabs.peaks (1.16, 7.32, 114.28 ppm; 6.00 A): 2 out of 9 assignments used, quality = 0.95: HD3 LYS 52 + HZ2 TRP 48 OK 91 100 - 91 - 9333/2.5=20...(26) HB2 LYS 98 + HZ2 TRP 48 OK 46 99 - 46 - 9333/2.5=8, 9337/4.3=6...(16) HG3 ARG 66 - HZ2 TRP 48 OK 33 88 - 38 - 2.8/10892=5, 9333/2.5=4...(11) QD1 LEU 36 - HZ2 TRP 48 OK 32 100 - 32 - 9148/5.0=8, 9333/2.5=4...(9) HG2 LYS 13 - HZ2 TRP 48 OK 12 100 - 12 - 9333/2.5=2, ~9333=2...(5) HG3 LYS 13 - HZ2 TRP 48 OK 12 100 - 12 - 9333/2.5=2, ~9333=2...(5) HB2 LEU 12 - HZ2 TRP 48 poor 9 84 - 11 - ~9345=2, 9333/2.5=2...(4) HB VAL 14 - HZ2 TRP 48 lone 7 73 - 10 - ~9347=2, 2.1/8817=1 QG2 THR 5 - HZ2 TRP 48 lone 3 91 - 3 - Peak 9337 from cnoeabs.peaks (1.16, 6.94, 121.94 ppm; 5.49 A): 2 out of 11 assignments used, quality = 0.95: HD3 LYS 52 + HZ3 TRP 48 OK 91 100 - 91 - 1.8/10819=22...(28) HB2 LYS 98 + HZ3 TRP 48 OK 44 96 - 45 - 9333/2.4=8, 9336/4.3=5...(17) HG3 ARG 66 - HZ3 TRP 48 OK 25 77 - 32 - 9333/2.4=4, 2.8/11072=4...(10) QD1 LEU 36 - HZ3 TRP 48 OK 24 98 - 24 - 9148/6.6=5, 9333/2.4=4...(6) HD2 LYS 84 - HZ3 TRP 48 OK 17 59 - 28 - ~10824=4, 9333/2.4=4...(10) HG2 LYS 13 - HZ3 TRP 48 lone 9 98 - 9 - 9333/2.4=2, ~9333=1...(4) HG3 LYS 13 - HZ3 TRP 48 lone 9 98 - 9 - 9333/2.4=2, ~9333=1...(4) HB2 LEU 12 - HZ3 TRP 48 lone 7 93 - 8 - 9333/2.4=1 HB VAL 14 - HZ3 TRP 48 lone 5 59 - 8 - ~8817=2 HG2 LYS 88 - HZ3 TRP 48 lone 3 68 - 4 - QG2 THR 5 - HZ3 TRP 48 lone 2 81 - 3 - Peak 9338 from cnoeabs.peaks (-0.14, 7.32, 114.28 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 70 + HZ2 TRP 48 OK 96 99 - 97 - 9350/2.8=41, 2.1/9330=27...(23) Peak 9354 from cnoeabs.peaks (6.95, 3.46, 57.68 ppm; 4.55 A): 5 out of 20 assignments used, quality = 0.68: HZ3 TRP 48 + HA GLN 49 OK 41 100 - 41 - 2.5/9296=14, ~11077=7...(8) HZ PHE 99 + HA GLN 49 OK 17 97 - 17 - 2.2/10396=3, 3.8/8316=2...(5) HZ PHE 99 + HA LEU 51 OK 17 66 - 25 - 2.2/10396=4, 11102/2.9=3...(9) HZ3 TRP 48 + HA LEU 51 OK 12 71 - 17 - 2.5/9296=5, ~10416=2...(6) HE22 GLN 19 + HA GLN 49 OK 11 99 - 11 - 3.5/1381=2, 4.5/1348=2...(4) HE21 GLN 72 - HA LEU 51 poor 9 69 - 13 - 9798/8454=3, 8460/8455=2 HE21 GLN 72 - HA GLN 49 lone 9 99 - 9 - 3.5/1349=1 H ILE 61 - HA GLN 49 lone 6 84 - 7 - 4.0/9624=4 H LEU 17 - HA GLN 49 lone 4 87 - 5 - 4.6/6656=2 H ILE 61 - HA LEU 51 lone 4 54 - 8 - 4.0/9624=3 H LEU 17 - HA LEU 51 lone 4 56 - 7 - 4.6/6659=2 QE PHE 41 - HA GLN 49 lone 3 91 - 3 - 10406/4.0=1 HD22 ASN 108 - HA GLN 49 lone 3 99 - 3 - H ALA 57 - HA GLN 49 lone 3 73 - 4 - H ALA 57 - HA LEU 51 lone 3 45 - 6 - HE22 GLN 19 - HA LEU 51 lone 2 69 - 3 - HD22 ASN 108 - HA LEU 51 lone 2 70 - 3 - QE PHE 41 - HA LEU 51 lone 2 60 - 3 - HD2 HIS 7 - HA LEU 51 lone 1 69 - 2 - HD2 HIS 7 - HA GLN 49 lone 1 99 - 1 - Peak 9355 from cnoeabs.peaks (7.57, 3.46, 57.68 ppm; 4.05 A): 1 out of 16 assignments used, quality = 1.00: * H GLN 49 + HA GLN 49 OK 100 100 - 100 - 3.0=100 H GLN 86 - HA GLN 49 OK 33 99 - 33 - 9358/3.0=6, 8320/3.6=6...(12) H GLN 49 - HA LEU 51 OK 28 72 - 39 - 8608=8, 4.6/6582=4...(16) HD21 ASN 78 - HA GLN 49 OK 21 100 - 21 - 9356/3.0=4, 9358/3.0=4...(7) H ASN 68 - HA GLN 49 OK 20 87 - 23 - 6891/5.5=3, 4.6/6921=3...(9) H ALA 95 - HA GLN 49 OK 13 71 - 19 - 7196=3, 2.9/2628=2...(10) H ASN 68 - HA LEU 51 OK 12 56 - 22 - 4.6/6921=6, 6905/2.9=5...(5) HD22 ASN 87 - HA GLN 49 OK 11 91 - 12 - 8320/3.6=4, 5.7/1354=2...(4) H ALA 95 - HA LEU 51 OK 10 44 - 24 - 7196=4, 2.9/2628=4...(12) H GLN 86 - HA LEU 51 poor 7 69 - 11 - 7504/3.6=5, 4.5/1354=2 H GLU 75 - HA GLN 49 poor 7 63 - 11 - 4.0/1348=2, 4.0/1348=2...(4) H ARG 44 - HA GLN 49 lone 5 87 - 5 - HD22 ASN 87 - HA LEU 51 lone 4 60 - 6 - 7543/3.6=3, 5.7/1354=1 HD21 ASN 78 - HA LEU 51 lone 3 71 - 4 - 5.6/6692=1 H ARG 44 - HA LEU 51 lone 2 56 - 4 - H GLU 75 - HA LEU 51 lone 1 38 - 4 - Peak 9356 from cnoeabs.peaks (7.57, 2.06, 28.17 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.98: H GLN 49 + HB2 GLN 49 OK 98 100 - 98 - 3.9=97, 9367/1.8=14...(7) H GLN 86 - HB2 GLN 49 OK 32 98 - 33 - 9358/1.8=7, 9360/2.9=5...(12) HD21 ASN 78 - HB2 GLN 49 OK 23 99 - 23 - 9358/1.8=4, 9360/2.9=4...(8) H ASN 68 - HB2 GLN 49 OK 16 91 - 18 - 6891/4.5=4, 9358/1.8=3...(7) HD22 ASN 87 - HB2 GLN 49 lone 7 87 - 8 - 8320/4.3=3, 9358/1.8=2 H ALA 95 - HB2 GLN 49 poor 7 65 - 11 - 2.9/1357=2, 7196/3.0=2...(4) H ARG 44 - HB2 GLN 49 lone 4 91 - 4 - Peak 9357 from cnoeabs.peaks (7.27, 2.06, 28.17 ppm; 5.14 A): 7 out of 11 assignments used, quality = 0.87: HE22 GLN 86 + HB2 GLN 49 OK 51 100 - 52 - 9359/1.8=12, ~1378=7...(15) HE3 TRP 48 + HB2 GLN 49 OK 41 100 - 42 - 9296/3.0=16...(5) QD PHE 99 + HB2 GLN 49 OK 20 70 - 29 - 9359/1.8=5, 8316/3.0=3...(15) QE PHE 10 + HB2 GLN 49 OK 16 95 - 17 - 10929=4, 9359/1.8=3...(5) HE3 TRP 80 + HB2 GLN 49 OK 14 70 - 20 - 11240/4.5=8, 11172/3.0=4...(5) H PHE 99 + HB2 GLN 49 OK 14 99 - 14 - 8316/3.0=4, 9359/1.8=3...(5) HH2 TRP 60 + HB2 GLN 49 OK 11 99 - 11 - 11083/4.5=2, 9359/1.8=2...(4) HZ PHE 79 - HB2 GLN 49 lone 9 94 - 9 - 9359/1.8=2, 8316/3.0=1, ~11099=1 HH2 TRP 42 - HB2 GLN 49 lone 8 99 - 8 - 9359/1.8=2, 7.3/9371=1 HE3 TRP 60 - HB2 GLN 49 lone 6 71 - 8 - 9352/3.9=2, 9296/3.0=2 QE PHE 79 - HB2 GLN 49 lone 5 59 - 8 - 9352/3.9=1, ~9359=1, 9359/1.8=1 Peak 9358 from cnoeabs.peaks (7.57, 2.25, 28.17 ppm; 4.04 A): 1 out of 7 assignments used, quality = 1.00: H GLN 49 + HB3 GLN 49 OK 100 100 - 100 - 3.9=100 H GLN 86 - HB3 GLN 49 OK 39 98 - 41 - 9356/1.8=7, 9360/2.9=5...(14) HD21 ASN 78 - HB3 GLN 49 OK 25 99 - 25 - 9356/1.8=5, 9360/2.9=5...(8) H ASN 68 - HB3 GLN 49 OK 17 91 - 19 - 6891/4.5=4, 9356/1.8=3...(7) HD22 ASN 87 - HB3 GLN 49 poor 10 87 - 11 - 8320/4.3=3, 9356/1.8=2...(5) H ALA 95 - HB3 GLN 49 poor 9 65 - 14 - 2.9/1365=2, 7196/3.0=2...(4) H ARG 44 - HB3 GLN 49 lone 5 91 - 5 - Peak 9359 from cnoeabs.peaks (7.27, 2.25, 28.17 ppm; 4.75 A): 6 out of 11 assignments used, quality = 0.84: HE22 GLN 86 + HB3 GLN 49 OK 50 100 - 51 - 9357/1.8=9, ~1378=6...(17) HE3 TRP 48 + HB3 GLN 49 OK 39 100 - 40 - 9296/3.0=15...(6) QD PHE 99 + HB3 GLN 49 OK 19 70 - 27 - 9357/1.8=4, 10729=3...(13) H PHE 99 + HB3 GLN 49 OK 14 99 - 14 - 8316/3.0=3, 9357/1.8=2...(4) HE3 TRP 80 + HB3 GLN 49 OK 12 70 - 18 - 11240/4.5=7, 11172/3.0=3...(5) QE PHE 10 + HB3 GLN 49 OK 11 95 - 12 - 10929/1.8=4, ~10728=2...(4) HH2 TRP 60 - HB3 GLN 49 lone 9 99 - 9 - 11083/4.5=2, 9357/1.8=2...(5) HZ PHE 79 - HB3 GLN 49 lone 8 94 - 8 - 9357/1.8=2, 8316/3.0=1 HH2 TRP 42 - HB3 GLN 49 lone 7 99 - 7 - 9357/1.8=1, 7.3/9373=1 HE3 TRP 60 - HB3 GLN 49 lone 6 71 - 8 - 9352/3.9=2, 9296/3.0=2...(4) QE PHE 79 - HB3 GLN 49 lone 5 59 - 8 - 9352/3.9=1, ~9357=1 Peak 9360 from cnoeabs.peaks (7.58, 2.30, 33.25 ppm; 4.31 A): 3 out of 6 assignments used, quality = 0.95: H GLN 49 + HG2 GLN 49 OK 89 99 - 90 - 4.9=69, 9361/1.8=18...(11) H GLN 86 + HG2 GLN 49 OK 38 92 - 41 - 9358/2.9=6, 9361/1.8=6...(16) HD21 ASN 78 + HG2 GLN 49 OK 31 96 - 32 - 9361/1.8=6, 1.7/1378=6...(11) H ASN 68 - HG2 GLN 49 OK 21 97 - 21 - 6891/3.5=7, 9361/1.8=4...(6) HD22 ASN 87 - HG2 GLN 49 lone 7 75 - 10 - 9358/2.9=2, 5.7/7526=1...(5) H ARG 44 - HG2 GLN 49 lone 4 97 - 4 - Peak 9361 from cnoeabs.peaks (7.58, 2.45, 33.25 ppm; 4.19 A): 3 out of 12 assignments used, quality = 0.93: H GLN 49 + HG3 GLN 49 OK 87 99 - 88 - 4.9=63, 9356/2.9=17...(11) HD21 ASN 78 + HG3 GLN 49 OK 29 96 - 30 - 9360/1.8=6, 1.7/1386=5...(10) H GLN 86 + HG3 GLN 49 OK 29 92 - 31 - 9360/1.8=7, 9358/2.9=6...(11) H ASN 68 - HG3 GLN 49 OK 20 97 - 21 - 6891/3.5=7, 9360/1.8=4...(6) H GLN 49 - HG2 GLN 19 OK 11 49 - 22 - 9366=4, 3.9/1369=3...(9) HD22 ASN 87 - HG3 GLN 49 lone 5 75 - 7 - 9358/2.9=1, 9360/1.8=1 H ARG 44 - HG3 GLN 49 lone 4 97 - 4 - H GLN 86 - HG2 GLN 19 lone 2 42 - 5 - H ASN 68 - HG2 GLN 19 lone 2 47 - 4 - 6900/3.8=1 HD21 ASN 78 - HG2 GLN 19 lone 1 45 - 2 - H ARG 44 - HG2 GLN 19 lone 0 47 - 1 - HD22 ASN 87 - HG2 GLN 19 lone 0 32 - 1 - Peak 9369 from cnoeabs.peaks (3.17, 3.46, 57.68 ppm; 5.09 A): 3 out of 16 assignments used, quality = 0.95: HB3 ASP 46 + HA GLN 49 OK 73 100 - 73 - 9280/3.0=23, ~9277=18...(11) HA LYS 52 + HA GLN 49 OK 58 97 - 60 - 3.0/1354=10, 9420=9...(13) HA LYS 52 + HA LEU 51 OK 56 66 - 85 - 9420=13, ~1465=13...(21) HB3 ASN 85 - HA GLN 49 OK 19 92 - 21 - 9280/3.0=4, 4.4/9355=4...(6) HB3 TRP 42 - HA GLN 49 OK 19 100 - 18 - 9373/3.0=3, 9371/3.0=3...(6) HB2 TRP 42 - HA GLN 49 OK 19 100 - 18 - 9373/3.0=3, 9371/3.0=3...(6) HB2 HIS 59 - HA GLN 49 OK 12 98 - 12 - 9373/3.0=2, 9371/3.0=2...(6) HB3 HIS 59 - HA GLN 49 OK 12 96 - 12 - 9373/3.0=2, ~9373=2...(6) HB3 ASP 46 - HA LEU 51 poor 8 72 - 12 - 6644/3.6=2, 9280/1357=2 HB2 TRP 42 - HA LEU 51 lone 7 72 - 10 - 6644/3.6=3 HB3 TRP 42 - HA LEU 51 lone 7 72 - 10 - 6644/3.6=3 HB2 TRP 16 - HA LEU 51 poor 7 47 - 15 - 6644/3.6=4, 7.3/10983=2...(4) HB2 TRP 16 - HA GLN 49 lone 6 75 - 7 - HB2 HIS 59 - HA LEU 51 lone 5 67 - 8 - ~11081=3 HB3 HIS 59 - HA LEU 51 lone 5 66 - 7 - ~11081=3 HB3 ASN 85 - HA LEU 51 lone 3 61 - 5 - Peak 9370 from cnoeabs.peaks (2.57, 2.06, 28.17 ppm; 4.67 A): 4 out of 4 assignments used, quality = 0.87: HB2 ASP 46 + HB2 GLN 49 OK 73 98 - 75 - 9277=29, 1.8/9280=25...(11) HG3 GLU 75 + HB2 GLN 49 OK 30 95 - 32 - 9372/1.8=8, 3.0/1360=4...(13) HB3 ASP 53 + HB2 GLN 49 OK 25 99 - 25 - 9372/1.8=6, 10437=4...(9) HE2 LYS 13 + HB2 GLN 49 OK 12 87 - 13 - 9372/1.8=3, 1.8/1361=2...(5) Peak 9371 from cnoeabs.peaks (3.15, 2.06, 28.17 ppm; 4.69 A): 6 out of 9 assignments used, quality = 0.91: HB3 ASP 46 + HB2 GLN 49 OK 72 96 - 75 - 9280=29, 1.8/9277=26...(11) HA LYS 52 + HB2 GLN 49 OK 41 100 - 41 - 9373/1.8=7, 9420/3.0=6...(12) HB2 TRP 42 + HB2 GLN 49 OK 17 95 - 17 - 9373/1.8=3, ~9373=3...(7) HB3 TRP 42 + HB2 GLN 49 OK 17 95 - 17 - 9373/1.8=3, ~9373=3...(7) HB3 ASN 85 + HB2 GLN 49 OK 14 68 - 21 - 9280=6, 4.4/9356=5...(7) HB3 PHE 99 + HB2 GLN 49 OK 13 71 - 18 - 2.7/9357=3, ~9359=3...(9) HB2 HIS 59 - HB2 GLN 49 poor 10 81 - 12 - 9373/1.8=2, ~9373=2...(6) HB3 HIS 59 - HB2 GLN 49 poor 10 77 - 12 - 9373/1.8=2, ~9373=2...(6) HB2 TRP 16 - HB2 GLN 49 lone 3 96 - 3 - Peak 9372 from cnoeabs.peaks (2.57, 2.25, 28.17 ppm; 5.18 A): 4 out of 4 assignments used, quality = 0.92: HB2 ASP 46 + HB3 GLN 49 OK 79 98 - 81 - 9277/1.8=29, 9278=22...(12) HG3 GLU 75 + HB3 GLN 49 OK 39 95 - 41 - 9370/1.8=10, 3.0/1368=4...(16) HB3 ASP 53 + HB3 GLN 49 OK 28 99 - 28 - 9370/1.8=8, 1.8/1369=4...(10) HE2 LYS 13 + HB3 GLN 49 OK 13 87 - 14 - 9370/1.8=4, 1.8/1369=2...(6) Peak 9373 from cnoeabs.peaks (3.17, 2.25, 28.17 ppm; 4.88 A): 7 out of 8 assignments used, quality = 0.95: HB3 ASP 46 + HB3 GLN 49 OK 76 100 - 76 - 9280/1.8=26, ~9277=21...(11) HA LYS 52 + HB3 GLN 49 OK 42 97 - 44 - 9371/1.8=8, 9420/3.0=6...(12) HB3 ASN 85 + HB3 GLN 49 OK 21 92 - 23 - 4.4/9358=6, 9280/1.8=5...(8) HB2 TRP 42 + HB3 GLN 49 OK 19 100 - 19 - 9371/1.8=3, ~9371=3...(8) HB3 TRP 42 + HB3 GLN 49 OK 19 100 - 19 - 9371/1.8=3, ~9371=3...(8) HB2 HIS 59 + HB3 GLN 49 OK 13 98 - 13 - 9371/1.8=2, ~9375=2...(7) HB3 HIS 59 + HB3 GLN 49 OK 13 96 - 13 - 9371/1.8=2, ~9375=2...(7) HB2 TRP 16 - HB3 GLN 49 lone 2 75 - 3 - Peak 9374 from cnoeabs.peaks (3.15, 2.30, 33.25 ppm; 5.05 A): 7 out of 9 assignments used, quality = 0.90: HB3 ASP 46 + HG2 GLN 49 OK 72 96 - 75 - 9280/2.9=22, ~9277=18...(14) HA LYS 52 + HG2 GLN 49 OK 30 100 - 30 - 9371/2.9=8, 9373/2.9=7...(5) HB2 TRP 42 + HG2 GLN 49 OK 16 95 - 17 - 9371/2.9=3, 9373/2.9=3...(6) HB3 TRP 42 + HG2 GLN 49 OK 16 95 - 17 - 9371/2.9=3, 9373/2.9=3...(6) HB3 ASN 85 + HG2 GLN 49 OK 15 68 - 22 - 4.4/9360=6, 9280/2.9=4...(7) HB3 PHE 99 + HG2 GLN 49 OK 11 71 - 16 - 9371/2.9=3, ~9359=2...(7) HB2 HIS 59 + HG2 GLN 49 OK 10 81 - 12 - ~9375=2, 9373/2.9=2...(6) HB3 HIS 59 - HG2 GLN 49 poor 10 77 - 12 - ~9375=2, 9373/2.9=2...(6) HB2 TRP 16 - HG2 GLN 49 lone 3 96 - 3 - Peak 9375 from cnoeabs.peaks (3.19, 2.45, 33.25 ppm; 5.18 A): 6 out of 12 assignments used, quality = 0.79: HB3 ASP 46 + HG3 GLN 49 OK 60 82 - 73 - 9280/2.9=20, ~9277=19...(13) HB3 ASN 85 + HG3 GLN 49 OK 18 100 - 18 - 4.4/9361=5, 9280/2.9=4...(7) HB3 TRP 42 + HG3 GLN 49 OK 12 85 - 14 - ~9374=3, ~9373=3...(5) HB2 TRP 42 + HG3 GLN 49 OK 12 85 - 14 - ~9374=3, ~9373=3...(5) HB3 HIS 59 + HG3 GLN 49 OK 11 98 - 11 - ~9374=2, ~9373=2...(4) HB2 HIS 59 + HG3 GLN 49 OK 10 97 - 11 - ~9373=2, ~9374=2...(4) HB3 ASP 46 - HG2 GLN 19 lone 2 36 - 6 - HB3 HIS 59 - HG2 GLN 19 lone 2 48 - 3 - HB2 HIS 59 - HG2 GLN 19 lone 2 47 - 3 - HB3 ASN 85 - HG2 GLN 19 lone 1 50 - 3 - HB3 TRP 42 - HG2 GLN 19 lone 1 38 - 2 - HB2 TRP 42 - HG2 GLN 19 lone 1 38 - 2 - Peak 9385 from cnoeabs.peaks (7.08, 1.63, 28.67 ppm; 4.57 A): 10 out of 40 assignments used, quality = 0.95: QE PHE 40 + HB2 GLN 50 OK 48 93 - 52 - ~10754=11, 9386/1.8=8...(11) HZ PHE 40 + HB2 GLN 50 OK 39 100 - 39 - 9386/1.8=8, ~9386=6...(11) H LYS 98 + HB2 GLN 50 OK 26 88 - 30 - 9386/1.8=5, 9383/4.0=5...(8) HH2 TRP 48 + HD3 LYS 31 OK 26 99 - 26 - 9335/3.0=5, 9335/3.0=5...(10) HH2 TRP 48 + HD2 LYS 31 OK 26 99 - 26 - 9335/3.0=5, 9335/3.0=5...(10) HD21 ASN 68 + HD3 LYS 31 OK 19 77 - 24 - ~877=7, ~866=5...(6) HD21 ASN 68 + HD2 LYS 31 OK 19 77 - 24 - ~877=7, ~866=5...(6) HD21 ASN 68 + HG13 ILE 67 OK 16 56 - 28 - ~8448=7, 8447/3.2=5...(7) HH2 TRP 48 + HB2 GLN 50 OK 16 99 - 16 - 9386/1.8=3, 10416/4.6=2...(7) HH2 TRP 48 + HG13 ILE 67 OK 10 80 - 13 - 10823/1.8=3, 2.5/9332=2...(6) HD21 ASN 68 - HD2 LYS 58 poor 10 72 - 13 - 9770/1.8=3, ~9775=2, 6911/3.0=1 HD2 HIS 59 - HB2 GLN 50 poor 8 59 - 13 - 9389/4.5=2, 9390/4.5=2...(6) HE22 GLN 72 - HG13 ILE 67 poor 7 65 - 11 - 9870/3.2=2, 9886/2.1=2...(4) QE PHE 40 - HD3 LYS 31 lone 7 93 - 7 - 2.2/10752=1 QE PHE 40 - HD2 LYS 31 lone 7 93 - 7 - 2.2/10752=1 H LYS 98 - HD2 LYS 58 lone 6 83 - 7 - 7248/3.0=1 QE PHE 99 - HD2 LYS 58 poor 6 60 - 10 - ~10731=2, ~10157=1, ~10157=1 HH2 TRP 48 - HD2 LYS 58 lone 5 96 - 6 - HD21 ASN 68 - HB2 GLN 50 lone 5 77 - 7 - 9780/4.6=3 HZ PHE 40 - HD3 LYS 31 lone 4 100 - 4 - HZ PHE 40 - HD2 LYS 31 lone 4 100 - 4 - QE PHE 40 - HD2 LYS 58 lone 4 88 - 5 - 2.2/10752=1 HZ PHE 40 - HD2 LYS 58 lone 4 97 - 4 - HE22 GLN 72 - HD2 LYS 31 lone 3 87 - 4 - HE22 GLN 72 - HD3 LYS 31 lone 3 87 - 4 - QE PHE 40 - HG13 ILE 67 lone 3 71 - 5 - QE PHE 99 - HB2 GLN 50 lone 3 65 - 5 - 11246/4.6=1 H LYS 98 - HD3 LYS 31 lone 3 88 - 3 - H LYS 98 - HD2 LYS 31 lone 3 88 - 3 - HZ PHE 40 - HG13 ILE 67 lone 3 81 - 3 - HE22 GLN 72 - HB2 GLN 50 lone 3 87 - 3 - QE PHE 99 - HD3 LYS 31 lone 3 65 - 4 - QE PHE 99 - HD2 LYS 31 lone 3 65 - 4 - QE PHE 99 - HG13 ILE 67 lone 3 47 - 5 - ~10705=1 H LYS 98 - HG13 ILE 67 lone 2 66 - 4 - HE22 GLN 72 - HD2 LYS 58 lone 2 81 - 2 - HD2 HIS 59 - HD2 LYS 58 lone 1 55 - 2 - HD2 HIS 59 - HD2 LYS 31 lone 1 59 - 1 - HD2 HIS 59 - HD3 LYS 31 lone 1 59 - 1 - HD2 HIS 59 - HG13 ILE 67 lone 1 42 - 1 - Peak 9386 from cnoeabs.peaks (7.09, 1.03, 28.67 ppm; 5.13 A): 6 out of 9 assignments used, quality = 0.94: HZ PHE 40 + HB3 GLN 50 OK 53 100 - 53 - 3.8/10754=13, 10767=9...(12) QE PHE 40 + HB3 GLN 50 OK 53 90 - 59 - 2.2/10754=17, ~9388=10...(11) QD PHE 40 + HB3 GLN 50 OK 40 61 - 66 - 10754=12, 9389/4.5=10...(15) H LYS 98 + HB3 GLN 50 OK 33 92 - 35 - 9383/4.0=6, 9389/4.5=6...(9) HH2 TRP 48 + HB3 GLN 50 OK 19 99 - 19 - 10416/4.6=3, 9385/1.8=2...(10) HD2 HIS 59 + HB3 GLN 50 OK 11 65 - 17 - 9389/4.5=3, 9390/4.5=3...(7) HD21 ASN 68 - HB3 GLN 50 lone 5 71 - 7 - 9780/4.6=4 QE PHE 99 - HB3 GLN 50 lone 4 59 - 7 - 11246/4.6=2 HE22 GLN 72 - HB3 GLN 50 lone 3 82 - 4 - Peak 9387 from cnoeabs.peaks (7.11, 2.39, 34.36 ppm; 5.36 A): 5 out of 5 assignments used, quality = 0.93: QD PHE 40 + HG2 GLN 50 OK 72 99 - 73 - 9388/1.8=18, 9389/3.5=17...(14) H LYS 98 + HG2 GLN 50 OK 40 100 - 40 - 9389/3.5=10, 9388/1.8=10...(8) HZ PHE 40 + HG2 GLN 50 OK 37 85 - 44 - 9388/1.8=9, 10767/3.0=7...(9) HD2 HIS 59 + HG2 GLN 50 OK 22 99 - 21 - 9388/1.8=5, 9389/3.5=5...(6) HH2 TRP 48 + HG2 GLN 50 OK 10 61 - 17 - 2.5/1428=3, 9388/1.8=2...(8) Peak 9388 from cnoeabs.peaks (7.11, 2.04, 34.36 ppm; 5.00 A): 4 out of 5 assignments used, quality = 0.90: QD PHE 40 + HG3 GLN 50 OK 68 99 - 70 - 9389/3.5=16...(14) H LYS 98 + HG3 GLN 50 OK 37 100 - 37 - 9389/3.5=9, 9390/3.5=8...(8) HZ PHE 40 + HG3 GLN 50 OK 35 85 - 41 - 9387/1.8=7, 10767/3.0=7...(10) HD2 HIS 59 + HG3 GLN 50 OK 20 99 - 19 - 9389/3.5=5, 9387/1.8=4...(6) HH2 TRP 48 - HG3 GLN 50 poor 9 61 - 15 - 2.5/1437=3, 9387/1.8=2...(7) Peak 9391 from cnoeabs.peaks (1.46, 2.39, 34.36 ppm; 4.48 A): 4 out of 14 assignments used, quality = 0.91: QB ALA 45 + HG2 GLN 50 OK 74 100 - 75 - 8296/3.5=33, 8299=23...(9) HG3 LYS 58 + HG2 GLN 50 OK 32 100 - 32 - 9392/1.8=4, 9564/3.9=3...(13) HG13 ILE 11 + HG2 GLN 50 OK 30 59 - 52 - 1.8/1424=12, ~1433=9...(16) QB ALA 47 + HG2 GLN 50 OK 27 70 - 40 - 2.1/10414=9, 8306/3.0=7...(11) HB3 LEU 51 - HG2 GLN 50 OK 17 88 - 19 - 4.0/1429=8, 9395/4.9=3...(6) HD3 LYS 13 - HG2 GLN 50 OK 16 95 - 17 - 9393/3.5=4, 9394/3.5=4...(5) HD2 LYS 13 - HG2 GLN 50 OK 16 95 - 17 - 9393/3.5=4, 9394/3.5=4...(5) HB2 LEU 36 - HG2 GLN 50 OK 15 100 - 14 - ~10351=2, ~8254=2...(5) HG2 PRO 43 - HG2 GLN 50 OK 14 93 - 14 - 9392/1.8=2, 9394/3.5=2...(5) HG2 LYS 31 - HG2 GLN 50 OK 11 61 - 17 - 3.0/1423=2, 3.0/1423=2...(6) QB ALA 57 - HG2 GLN 50 poor 9 92 - 10 - 2.9/6737=2, 9537/3.9=2 HB2 LEU 109 - HG2 GLN 50 lone 8 96 - 8 - 3.0/10414=1 HG LEU 70 - HG2 GLN 50 lone 6 70 - 8 - 2.9/1423=1 HB ILE 77 - HG2 GLN 50 lone 4 100 - 4 - Peak 9392 from cnoeabs.peaks (1.46, 2.04, 34.36 ppm; 4.81 A): 4 out of 14 assignments used, quality = 0.94: QB ALA 45 + HG3 GLN 50 OK 78 99 - 79 - 8296/3.5=36, 9271=28...(9) HG13 ILE 11 + HG3 GLN 50 OK 38 68 - 57 - 1.8/1433=13, ~1424=10...(16) QB ALA 47 + HG3 GLN 50 OK 35 77 - 46 - 2.1/10415=10, 8306/3.0=8...(12) HG3 LYS 58 + HG3 GLN 50 OK 34 99 - 35 - 9391/1.8=5, 9564/3.9=4...(13) HB2 LEU 36 - HG3 GLN 50 OK 20 100 - 19 - 3.1/8254=4, 3.1/10351=4...(5) HB3 LEU 51 - HG3 GLN 50 OK 19 82 - 23 - 4.0/1438=9, 9395/4.9=3...(6) HD2 LYS 13 - HG3 GLN 50 OK 18 91 - 20 - 9393/3.5=4, 9394/3.5=4...(5) HD3 LYS 13 - HG3 GLN 50 OK 18 91 - 20 - 9393/3.5=4, 9394/3.5=4...(5) HG2 PRO 43 - HG3 GLN 50 OK 14 88 - 16 - 9391/1.8=2, 9394/3.5=2...(6) HG2 LYS 31 - HG3 GLN 50 OK 14 70 - 19 - 3.0/1432=3, 3.0/1432=3...(7) QB ALA 57 - HG3 GLN 50 poor 10 96 - 10 - 9537/3.9=2, ~6737=2, 9391/1.8=1 HB2 LEU 109 - HG3 GLN 50 lone 9 92 - 9 - 9391/1.8=1, 9395/4.9=1 HG LEU 70 - HG3 GLN 50 lone 8 77 - 10 - 2.9/1432=1 HB ILE 77 - HG3 GLN 50 lone 5 100 - 5 - Peak 9396 from cnoeabs.peaks (0.09, 1.62, 28.83 ppm; 3.79 A): 2 out of 15 assignments used, quality = 0.92: QD1 ILE 61 + HD2 LYS 58 OK 87 99 - 88 - 9551/1.8=24, 9549/3.0=17...(32) QD1 LEU 15 + HD2 LYS 58 OK 39 81 - 48 - 9551/1.8=12, 9549/3.0=8...(12) QD1 ILE 61 - HG13 ILE 67 OK 22 81 - 28 - 8374/2.1=4, 1941/1.8=3...(8) QD1 LEU 15 - HG13 ILE 67 OK 17 61 - 27 - ~8429=4, ~9754=4...(9) QD1 ILE 61 - HD2 LYS 31 OK 14 95 - 15 - 8375/3.0=2, 2.1/10762=1...(4) QD1 ILE 61 - HD3 LYS 31 OK 14 95 - 15 - 8375/3.0=2, 2.1/10762=1...(4) QD1 ILE 61 - HB2 GLN 50 OK 10 94 - 11 - 8380/3.0=2 QB ALA 22 - HB2 GLN 50 poor 6 58 - 10 - 8129/3.0=3, 11150/3.0=2...(4) QB ALA 22 - HD2 LYS 58 lone 5 63 - 7 - 9551/1.8=1 QD1 LEU 15 - HD3 LYS 31 lone 5 76 - 6 - QD1 LEU 15 - HD2 LYS 31 lone 5 76 - 6 - QD1 LEU 15 - HB2 GLN 50 lone 3 75 - 4 - QB ALA 22 - HG13 ILE 67 lone 3 47 - 6 - 8128/1.8=1 QB ALA 22 - HD3 LYS 31 lone 1 59 - 2 - QB ALA 22 - HD2 LYS 31 lone 1 59 - 2 - Peak 9398 from cnoeabs.peaks (0.76, 1.10, 40.21 ppm; 4.19 A): 4 out of 11 assignments used, quality = 0.97: QG2 VAL 69 + HB2 LEU 51 OK 76 94 - 81 - 11169/3.1=18, 10474=16...(26) QD1 ILE 23 + HB2 LEU 51 OK 50 100 - 50 - 8144/3.1=7, 9399/1.8=6...(21) HG2 LYS 52 + HB2 LEU 51 OK 47 73 - 65 - 4.9/6639=8, 9413/9407=7...(26) QD2 LEU 109 + HB2 LEU 51 OK 46 100 - 47 - 3029/1.8=6, 3.1/1453=5...(21) HB3 LEU 55 - HB2 LEU 51 OK 41 99 - 42 - 9399/1.8=4, 9400/3.0=3...(23) QD1 ILE 11 - HB2 LEU 51 OK 35 100 - 35 - 8935/9407=6, 8144/3.1=4...(10) QG1 VAL 29 - HB2 LEU 51 OK 32 99 - 32 - 11211/3.1=4, 2.1/8196=4...(13) QD2 LEU 36 - HB2 LEU 51 OK 28 79 - 35 - 9401/3.1=3, 3.1/1453=3...(13) QG2 VAL 29 - HB2 LEU 51 OK 17 65 - 26 - 2.1/9061=3, 8196=3...(11) QG2 ILE 28 - HB2 LEU 51 OK 11 91 - 12 - 6647/4.2=1, 9401/3.1=1 QG2 ILE 90 - HB2 LEU 51 OK 10 92 - 11 - ~1449=1, ~10681=1, 9399/1.8=1 Peak 9399 from cnoeabs.peaks (0.75, 1.48, 40.21 ppm; 4.36 A): 4 out of 10 assignments used, quality = 0.95: QG2 VAL 69 + HB3 LEU 51 OK 65 84 - 77 - 11169/3.1=17...(25) QD1 ILE 23 + HB3 LEU 51 OK 53 100 - 53 - 8144/3.1=8, 9398/1.8=5...(21) QD2 LEU 109 + HB3 LEU 51 OK 51 100 - 51 - 3029=6, 2.1/3037=6...(24) HB3 LEU 55 + HB3 LEU 51 OK 38 96 - 39 - 9398/1.8=4, 9400/3.0=3...(21) QD1 ILE 11 - HB3 LEU 51 OK 36 98 - 37 - 8935/9408=5, 8144/3.1=4...(12) QG1 VAL 29 - HB3 LEU 51 OK 27 100 - 27 - 9061/1.8=5, 11211/3.1=5...(9) QD2 LEU 36 - HB3 LEU 51 OK 22 63 - 35 - ~8324=3, 9398/1.8=3...(17) QG2 VAL 29 - HB3 LEU 51 OK 21 81 - 25 - 8196/1.8=4, 11210/3.1=4...(9) QG2 ILE 90 - HB3 LEU 51 poor 9 81 - 11 - ~1449=1, ~10681=1, 9398/1.8=1 QG2 ILE 28 - HB3 LEU 51 poor 9 79 - 11 - 6647/4.2=1, 9398/1.8=1 Peak 9400 from cnoeabs.peaks (0.76, 1.11, 26.59 ppm; 4.45 A): 4 out of 11 assignments used, quality = 0.96: QG2 VAL 69 + HG LEU 51 OK 70 90 - 78 - 11169/2.1=21, 10474=13...(22) QD1 ILE 23 + HG LEU 51 OK 57 100 - 57 - 8144/2.1=9, ~8324=7...(19) QD2 LEU 109 + HG LEU 51 OK 49 100 - 49 - 3029/3.0=6, 3.1/1469=5...(23) HB3 LEU 55 + HG LEU 51 OK 45 98 - 46 - 3.1/10429=6, ~8324=5...(22) HG2 LYS 52 - HG LEU 51 OK 38 65 - 58 - 9413/9409=8, ~10911=7...(19) QD1 ILE 11 - HG LEU 51 OK 37 99 - 37 - 8935/9409=8, 8144/2.1=5...(12) QG1 VAL 29 - HG LEU 51 OK 33 100 - 33 - 11211/2.1=5, 9061/3.0=4...(11) QD2 LEU 36 - HG LEU 51 OK 28 71 - 39 - ~8324=4, 3.1/1469=3...(15) QG2 VAL 29 - HG LEU 51 OK 22 73 - 30 - 11210/2.1=4, ~11211=4...(12) QG2 ILE 28 - HG LEU 51 poor 10 85 - 11 - 9401/2.1=1 QG2 ILE 90 - HG LEU 51 lone 7 87 - 8 - Peak 9401 from cnoeabs.peaks (0.78, 0.48, 25.53 ppm; 2.59 A): 9 out of 12 assignments used, quality = 0.93: QG2 VAL 69 + QD2 LEU 51 OK 49 100 - 49 - 11169=19, 8577/9410=6...(14) HG2 LYS 52 + QD2 LEU 51 OK 33 95 - 35 - 1530=4, 1.8/10911=4...(13) QD1 ILE 23 + QD2 LEU 51 OK 30 90 - 33 - 8144=7, 2.1/8324=4...(12) QG2 ILE 23 + QD2 LEU 51 OK 24 82 - 29 - 8140=5, 2.1/8324=4...(9) QD1 ILE 11 + QD2 LEU 51 OK 20 99 - 20 - 8144=4, 8935/9410=3, 188/2.1=1 QD2 LEU 109 + QD2 LEU 51 OK 19 90 - 21 - 3033/2.1=2, 3.1/1477=2...(7) HB3 LEU 55 + QD2 LEU 51 OK 18 100 - 18 - 3.0/8324=3, 9402/2.1=1 QD2 LEU 36 + QD2 LEU 51 OK 17 97 - 18 - 3.1/8324=3, 3.1/1477=1 QG1 VAL 29 + QD2 LEU 51 OK 10 87 - 12 - 11211/2.1=2, 9061/3.1=1 QD1 ILE 67 - QD2 LEU 51 lone 8 85 - 10 - 10468/9410=3, 4.2/9405=1 QG2 ILE 28 - QD2 LEU 51 lone 7 100 - 7 - 8140=1 QG2 ILE 90 - QD2 LEU 51 lone 5 100 - 5 - Peak 9402 from cnoeabs.peaks (0.78, 0.86, 23.70 ppm; 2.40 A): 9 out of 36 assignments used, quality = 0.89: QG2 VAL 69 + QD1 LEU 51 OK 37 100 - 37 - 11169/2.1=11, 2186=4...(10) QD2 LEU 36 + QG2 VAL 25 OK 23 77 - 31 - 8247/2.1=6, ~9170=3...(12) HG2 LYS 52 + QD1 LEU 51 OK 21 95 - 23 - 9401/2.1=3, 9413/10428=2...(7) QD1 ILE 11 + QD1 LEU 12 OK 21 91 - 23 - 188=3, 8546/2.1=2...(11) QG2 VAL 69 + QD1 LEU 12 OK 21 94 - 22 - 8449/2.1=4, ~9814=2...(9) QD1 ILE 23 + QD1 LEU 51 OK 20 90 - 23 - 8144/2.1=4, 188=3...(8) QD2 LEU 109 + QD1 LEU 51 OK 17 90 - 19 - 3033=4, 9401/2.1=2...(5) QG2 ILE 23 + QD1 LEU 51 OK 16 82 - 19 - 8140/2.1=3, ~8324=2...(6) QD2 LEU 109 + QD1 LEU 12 OK 15 80 - 19 - 3033=4, 3.1/3017=2...(6) QD1 ILE 23 - QD1 LEU 12 OK 15 80 - 19 - 188=3, 8546/2.1=2...(8) QG2 ILE 90 - QD1 LEU 12 OK 14 93 - 15 - 8931/2.1=1, 2564/2.1=1 QD1 ILE 11 - QD1 LEU 51 OK 14 99 - 14 - 8144/2.1=2, 188=2...(4) QD2 LEU 36 - QD1 LEU 12 OK 14 88 - 16 - 1050/3.8=2, ~8777=1...(4) HB3 LEU 55 - QD1 LEU 51 OK 14 100 - 14 - 9401/2.1=2, 3.1/8071=2...(4) QG2 ILE 23 - QD1 LEU 12 OK 13 72 - 18 - ~8930=2, 3.2/8155=2...(6) QD2 LEU 36 - QD1 LEU 51 OK 13 97 - 13 - 9401/2.1=2 HB3 LEU 55 - QG2 VAL 25 OK 11 81 - 13 - 3.1/8071=2, ~8947=1...(5) QG1 VAL 29 - QD1 LEU 51 OK 11 87 - 12 - 11211=3, 2.1/11210=2...(4) QD1 ILE 11 - QG2 VAL 25 OK 10 80 - 13 - 188=2, 185/4.1=1...(4) HG2 LYS 52 - QD1 LEU 12 poor 10 86 - 11 - ~8074=1 QG2 ILE 23 - QG2 VAL 25 poor 10 61 - 16 - 3.2/8155=3, ~8961=2...(5) QD1 ILE 23 - QG2 VAL 25 poor 9 68 - 13 - 188=2, 4.2/8155=2, 647/2.1=1 HG2 LYS 52 - QG2 VAL 25 lone 7 74 - 9 - QG2 ILE 28 - QG2 VAL 25 lone 6 82 - 8 - 10322/4.1=1 HB3 LEU 55 - QD1 LEU 12 lone 6 93 - 7 - QG2 ILE 28 - QD1 LEU 12 lone 5 93 - 6 - QG2 VAL 69 - QG2 VAL 25 lone 5 83 - 6 - QG1 VAL 29 - QD1 LEU 12 lone 5 77 - 6 - 11211=2, 2.1/11210=1 QD1 ILE 67 - QD1 LEU 51 lone 5 85 - 6 - 10468/10428=1 QG2 ILE 28 - QD1 LEU 51 lone 4 100 - 4 - QD2 LEU 109 - QG2 VAL 25 lone 4 68 - 5 - 3033=1 QG2 ILE 90 - QG2 VAL 25 lone 3 82 - 4 - QG2 ILE 90 - QD1 LEU 51 lone 3 100 - 3 - QG1 VAL 29 - QG2 VAL 25 lone 3 66 - 5 - 11211=1, 2.1/11210=1 QD1 ILE 67 - QD1 LEU 12 lone 2 75 - 3 - QD1 ILE 67 - QG2 VAL 25 lone 2 64 - 2 - Peak 9403 from cnoeabs.peaks (3.59, 1.48, 40.21 ppm; 4.76 A): 3 out of 5 assignments used, quality = 0.84: HA TRP 48 + HB3 LEU 51 OK 75 99 - 75 - 9405/3.1=21, 9316/1.8=14...(15) HA ILE 67 + HB3 LEU 51 OK 24 82 - 29 - 9424/4.2=9, 9404/4.0=6...(7) HA2 GLY 30 + HB3 LEU 51 OK 18 88 - 20 - ~10425=5, 9405/3.1=4...(6) HB3 TRP 60 - HB3 LEU 51 lone 8 97 - 8 - 9405/3.1=2, 9404/4.0=1 HD3 PRO 100 - HB3 LEU 51 lone 1 65 - 2 - Peak 9405 from cnoeabs.peaks (3.58, 0.48, 25.53 ppm; 4.08 A): 4 out of 6 assignments used, quality = 0.83: HA TRP 48 + QD2 LEU 51 OK 72 100 - 73 - 9320=16, 9403/3.1=14...(16) HA ILE 67 + QD2 LEU 51 OK 20 93 - 21 - 8463/9410=4, 9403/3.1=4...(5) HA2 GLY 30 + QD2 LEU 51 OK 14 75 - 19 - 1.8/10425=8, 9403/3.1=3...(5) HA THR 74 + QD2 LEU 51 OK 12 63 - 19 - 4.4/8495=6, 9914/10423=3...(5) HB3 TRP 60 - QD2 LEU 51 lone 5 100 - 5 - 9403/3.1=1 HA GLU 56 - QD2 LEU 51 lone 3 63 - 5 - 8463/9410=2 Peak 9407 from cnoeabs.peaks (-0.13, 1.10, 40.21 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 70 + HB2 LEU 51 OK 96 100 - 96 - 9410/3.1=44, 9409/3.0=36...(23) Peak 9408 from cnoeabs.peaks (-0.15, 1.48, 40.21 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 70 + HB3 LEU 51 OK 92 97 - 95 - 9410/3.1=42, 9407/1.8=35...(22) Peak 9409 from cnoeabs.peaks (-0.13, 1.11, 26.59 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 70 + HG LEU 51 OK 90 100 - 90 - 9410/2.1=46, 9407/3.0=26...(19) Peak 9410 from cnoeabs.peaks (-0.14, 0.48, 25.53 ppm; 3.02 A): 1 out of 1 assignment used, quality = 0.71: QD2 LEU 70 + QD2 LEU 51 OK 71 100 - 71 - 9409/2.1=19...(20) Peak 9411 from cnoeabs.peaks (-0.14, 1.40, 31.50 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HB3 LYS 52 OK 100 100 - 100 - 8330/3.0=46, 8332/1.8=46...(46) Peak 9412 from cnoeabs.peaks (0.42, 3.15, 60.30 ppm; 3.18 A): 3 out of 3 assignments used, quality = 0.93: QD1 LEU 70 + HA LYS 52 OK 80 100 - 80 - 2.1/8330=28, 9502=15...(23) QD1 LEU 55 + HA LYS 52 OK 49 98 - 50 - 9502=9, 10431/3.0=6...(17) QD2 LEU 15 + HA LYS 52 OK 35 88 - 40 - 10431/3.0=5, 10430/3.0=5...(22) Peak 9413 from cnoeabs.peaks (-0.14, 0.79, 23.91 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 70 + HG2 LYS 52 OK 99 100 - 99 - 9414/1.8=36, 8330/3.8=35...(39) Peak 9414 from cnoeabs.peaks (-0.13, 0.94, 23.91 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 70 + HG3 LYS 52 OK 99 100 - 99 - 9413/1.8=42, 8330/3.8=38...(35) Peak 9415 from cnoeabs.peaks (-0.14, 1.24, 30.05 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HD2 LYS 52 OK 100 100 - 100 - 9416/1.8=39, 9413/2.9=38...(51) Peak 9416 from cnoeabs.peaks (-0.14, 1.16, 30.05 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 70 + HD3 LYS 52 OK 99 100 - 100 - 9415/1.8=41, 9413/2.9=39...(50) Peak 9417 from cnoeabs.peaks (-0.15, 2.94, 41.80 ppm; 5.07 A): 3 out of 3 assignments used, quality = 0.99: QD2 LEU 70 + HE2 LYS 52 OK 95 97 - 98 - 9416/3.0=33, 9415/3.0=32...(27) QD2 LEU 70 + HE3 LYS 31 OK 54 95 - 58 - 2.1/9442=6, ~9442=5...(29) QD2 LEU 70 + HE2 LYS 31 OK 54 95 - 58 - 2.1/9442=6, ~9442=5...(29) Peak 9418 from cnoeabs.peaks (-0.14, 2.80, 41.80 ppm; 5.31 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 70 + HE3 LYS 52 OK 99 100 - 99 - 9415/3.0=36, 9416/3.0=36...(37) QD2 LEU 70 + HB2 PHE 10 OK 51 91 - 57 - 2230/4.0=8, 9820/8453=7...(20) QD2 LEU 70 - HE3 LYS 84 OK 29 98 - 30 - 9413/1537=2, 9416/1570=2...(14) Peak 9419 from cnoeabs.peaks (0.42, 2.80, 41.80 ppm; 3.64 A): 3 out of 9 assignments used, quality = 0.94: QD1 LEU 70 + HE3 LYS 52 OK 78 100 - 78 - 8333/3.0=13, ~9415=11...(24) QD1 LEU 55 + HE3 LYS 52 OK 50 98 - 52 - 8333/3.0=8, 10434/3.0=7...(14) QD2 LEU 15 + HE3 LYS 52 OK 41 88 - 47 - 10434/3.0=7, 10433/3.8=5...(18) QD1 LEU 70 - HB2 PHE 10 OK 27 92 - 29 - 2.1/9418=5, 8451/8453=4...(11) QD1 LEU 55 - HB2 PHE 10 OK 25 87 - 28 - ~11042=3, ~10792=3...(9) QD2 LEU 15 - HE3 LYS 84 OK 24 86 - 28 - 407/3.0=2, 407/3.8=2...(12) QD2 LEU 15 - HB2 PHE 10 OK 15 77 - 19 - ~11041=3, ~8723=2...(6) QD1 LEU 70 - HE3 LYS 84 OK 11 99 - 11 - 2.1/9418=3, 9504=1 QD1 LEU 55 - HE3 LYS 84 lone 7 96 - 7 - Peak 9420 from cnoeabs.peaks (3.47, 3.15, 60.30 ppm; 5.33 A): 3 out of 6 assignments used, quality = 0.98: HA LEU 51 + HA LYS 52 OK 86 100 - 86 - ~1465=14, ~6631=13...(22) HA ARG 66 + HA LYS 52 OK 66 99 - 67 - 9421/3.8=12, 1516/3.0=11...(17) HA GLN 49 + HA LYS 52 OK 61 98 - 62 - 1354/3.0=11, 1516/3.0=9...(13) HA ALA 95 - HA LYS 52 OK 28 100 - 28 - 10123/5.1=4, 6638/3.0=4...(8) HB3 TRP 80 - HA LYS 52 OK 22 100 - 22 - 1504/3.0=3, 1516/3.0=3...(8) HB2 SER 38 - HA LYS 52 OK 12 91 - 13 - 6638/3.0=2, 6659/3.6=2...(6) Peak 9421 from cnoeabs.peaks (3.46, 0.79, 23.91 ppm; 4.43 A): 5 out of 6 assignments used, quality = 0.95: HA ARG 66 + HG2 LYS 52 OK 69 100 - 69 - 1516/2.9=9, 1504/2.9=8...(27) HA LEU 51 + HG2 LYS 52 OK 59 98 - 61 - 1516/2.9=9, 3.6/6647=8...(17) HA GLN 49 + HG2 LYS 52 OK 37 100 - 37 - 1516/2.9=7, 1504/2.9=6...(8) HA ALA 95 + HG2 LYS 52 OK 20 94 - 22 - 10123/2.9=4, 1516/2.9=3...(7) HB3 TRP 80 + HG2 LYS 52 OK 16 95 - 17 - 1504/2.9=2, 1516/2.9=2...(8) HB2 SER 38 - HG2 LYS 52 lone 7 73 - 9 - 6638/4.9=1, 6659/4.8=1...(4) Peak 9422 from cnoeabs.peaks (3.48, 1.24, 30.05 ppm; 4.81 A): 3 out of 6 assignments used, quality = 0.94: HA ARG 66 + HD2 LYS 52 OK 66 94 - 70 - 3.0/9427=10, 9421/2.9=10...(27) HA LEU 51 + HD2 LYS 52 OK 65 100 - 65 - 3.6/1550=16, 9421/2.9=9...(15) HA GLN 49 + HD2 LYS 52 OK 51 92 - 55 - 5.5/8318=15, 5.5/8319=11...(12) HA ALA 95 - HD2 LYS 52 OK 23 100 - 23 - 10123/1.8=6, 9421/2.9=3...(6) HB3 TRP 80 - HD2 LYS 52 OK 20 100 - 20 - 3.0/9999=3, 9423/1.8=3...(8) HB2 SER 38 - HD2 LYS 52 lone 10 98 - 10 - 9423/1.8=1, 6638/6.0=1 Peak 9423 from cnoeabs.peaks (3.48, 1.16, 30.05 ppm; 5.62 A): 3 out of 8 assignments used, quality = 0.95: HA LEU 51 + HD3 LYS 52 OK 70 97 - 73 - 3.6/1561=19, 9422/1.8=13...(23) HA ARG 66 + HD3 LYS 52 OK 64 84 - 77 - 9422/1.8=13, 3.0/9432=13...(28) HA GLN 49 + HD3 LYS 52 OK 49 81 - 60 - 5.5/9436=18, 5.5/9432=11...(11) HA VAL 76 - HD3 LYS 52 OK 32 63 - 51 - 3.2/10930=7, ~10929=4...(21) HA ALA 95 - HD3 LYS 52 OK 28 99 - 28 - 10123=6, 9422/1.8=5...(7) HB3 TRP 80 - HD3 LYS 52 OK 25 99 - 25 - 9422/1.8=4, ~9999=3...(9) HB2 SER 38 - HD3 LYS 52 OK 13 100 - 13 - 9422/1.8=2, 6638/6.0=2 HA PRO 43 - HD3 LYS 52 poor 9 73 - 13 - 4.7/1562=5, 4.7/1562=5 Peak 9425 from cnoeabs.peaks (4.50, 2.80, 41.80 ppm; 3.96 A): 5 out of 33 assignments used, quality = 0.74: HA LYS 88 + HE3 LYS 84 OK 42 99 - 42 - 3395/3.0=6, 3395/3.8=5...(18) HA SER 9 + HB2 PHE 10 OK 26 66 - 40 - 6069/4.0=16, 8703/3.0=9...(7) HA ASN 68 + HB2 PHE 10 OK 20 89 - 23 - 10471/4.0=4, 2144/2.5=4...(7) HA LYS 88 + HE3 LYS 52 OK 15 100 - 14 - 3395/3.0=1, 3393/4.7=1...(4) HA ASN 68 + HE3 LYS 52 OK 12 99 - 13 - 2148/1.8=3, ~6897=2, 9764/3.8=2 HA TRP 60 - HE3 LYS 52 lone 7 99 - 7 - HA GLN 19 - HE3 LYS 52 lone 7 100 - 7 - 3141/1.8=4 HA PRO 100 - HB2 PHE 10 lone 6 92 - 6 - 11047/2.5=2 HA SER 9 - HE3 LYS 52 lone 6 77 - 7 - 3.6/6073=4 HA TRP 60 - HB2 PHE 10 lone 5 89 - 6 - 11047/2.5=2 HA GLN 89 - HE3 LYS 84 lone 5 99 - 5 - ~7570=2, ~7568=1 HA ASN 68 - HE3 LYS 84 lone 5 97 - 5 - HA LYS 88 - HB2 PHE 10 lone 4 92 - 4 - HA GLN 19 - HB2 PHE 10 lone 4 92 - 4 - 11047/2.5=1 HA TRP 60 - HE3 LYS 84 lone 4 97 - 4 - 10513/11007=1 HA SER 9 - HE3 LYS 84 lone 4 75 - 5 - 3.6/6073=3 HA GLN 89 - HE3 LYS 52 lone 3 100 - 3 - HA GLN 19 - HE3 LYS 84 lone 3 99 - 3 - HA SER 107 - HB2 PHE 10 lone 2 83 - 3 - HA SER 4 - HB2 PHE 10 lone 2 91 - 2 - HA GLN 89 - HB2 PHE 10 lone 2 92 - 2 - HA PRO 100 - HE3 LYS 52 lone 2 100 - 2 - HA PRO 100 - HE3 LYS 84 lone 2 99 - 2 - HA SER 107 - HE3 LYS 84 lone 1 92 - 2 - HA TYR 39 - HB2 PHE 10 lone 1 74 - 2 - HA SER 4 - HE3 LYS 84 lone 1 98 - 1 - HA SER 4 - HE3 LYS 52 lone 1 99 - 1 - HA SER 107 - HE3 LYS 52 lone 1 94 - 1 - HA ALA 45 - HB2 PHE 10 lone 1 87 - 1 - HA ALA 45 - HE3 LYS 52 lone 1 98 - 1 - HA TYR 39 - HE3 LYS 52 lone 1 85 - 1 - HA ALA 45 - HE3 LYS 84 lone 1 96 - 1 - HA TYR 39 - HE3 LYS 84 lone 1 83 - 1 - Peak 9426 from cnoeabs.peaks (7.67, 3.15, 60.30 ppm; 5.23 A): 6 out of 11 assignments used, quality = 0.94: H LEU 51 + HA LYS 52 OK 54 82 - 66 - 6631/3.0=19, 2.9/9420=10...(15) H LYS 84 + HA LYS 52 OK 41 99 - 42 - 6654/3.0=14, ~10663=5...(13) H VAL 69 + HA LYS 52 OK 39 96 - 41 - 4.7/9825=8, 6637/3.0=7...(11) H GLU 54 + HA LYS 52 OK 32 75 - 43 - 6673/3.6=15, 6654/3.0=13...(7) HE3 TRP 16 + HA LYS 52 OK 29 98 - 30 - 8653=5, 8839/3.8=5...(8) QD PHE 79 + HA LYS 52 OK 19 94 - 21 - 6637/3.0=4, 10836/3.8=3...(5) H GLU 94 - HA LYS 52 lone 7 90 - 8 - 6654/3.0=2, 6673/3.6=1 HD21 ASN 108 - HA LYS 52 lone 6 82 - 7 - 7333/6.3=2, 6654/3.0=2 HE22 GLN 96 - HA LYS 52 lone 6 81 - 7 - 6654/3.0=2, 6673/3.6=1 HD21 ASN 20 - HA LYS 52 lone 3 70 - 5 - 6654/3.0=1 HE21 GLN 19 - HA LYS 52 lone 3 63 - 4 - 6654/3.0=1 Peak 9427 from cnoeabs.peaks (7.83, 1.24, 30.05 ppm; 4.71 A): 2 out of 5 assignments used, quality = 0.94: HE22 GLN 49 + HD2 LYS 52 OK 84 100 - 84 - 1.7/8318=29, 8319=22...(12) H ARG 66 + HD2 LYS 52 OK 64 100 - 65 - 9432/1.8=12, 3.0/9422=9...(20) H ALA 47 - HD2 LYS 52 OK 32 77 - 42 - 2.9/8305=12, 7420/3.0=5...(13) H THR 37 - HD2 LYS 52 OK 17 99 - 18 - 9432/1.8=5, 6452/2.9=3 HD22 ASN 71 - HD2 LYS 52 OK 14 61 - 22 - ~11007=3, 9432/1.8=3...(9) Peak 9428 from cnoeabs.peaks (7.31, 1.24, 30.05 ppm; 4.86 A): 3 out of 13 assignments used, quality = 0.95: HZ2 TRP 48 + HD2 LYS 52 OK 79 97 - 82 - 2.5/10823=14...(25) QD PHE 99 + HD2 LYS 52 OK 58 100 - 58 - 9433/1.8=8, 2.2/9429=7...(23) HE3 TRP 48 + HD2 LYS 52 OK 47 70 - 68 - 2.5/9430=17, ~9435=12...(15) HZ PHE 10 - HD2 LYS 52 OK 41 97 - 42 - ~11139=7, 3.8/9429=6...(12) QE PHE 104 - HD2 LYS 52 OK 28 100 - 28 - 9433/1.8=4, ~11119=3...(14) HE22 GLN 86 - HD2 LYS 52 OK 18 70 - 25 - 1.7/9431=7, ~9436=5...(7) QE PHE 79 - HD2 LYS 52 OK 16 100 - 16 - ~10836=2, 9433/1.8=2...(5) HE3 TRP 80 - HD2 LYS 52 OK 15 100 - 15 - 11240/8318=3, 4.7/9999=3...(4) HE3 TRP 60 - HD2 LYS 52 OK 11 100 - 11 - 9433/1.8=2, ~9611=2, 8656/3.0=1 HZ3 TRP 42 - HD2 LYS 52 poor 9 77 - 12 - 6.4/1551=2, 6.4/1551=2 HH2 TRP 42 - HD2 LYS 52 lone 7 77 - 9 - 7.3/1551=2, 7.3/1551=2 H ASN 20 - HD2 LYS 52 lone 6 100 - 6 - HE22 GLN 81 - HD2 LYS 52 lone 5 82 - 7 - Peak 9429 from cnoeabs.peaks (7.07, 1.24, 30.05 ppm; 4.07 A): 4 out of 8 assignments used, quality = 0.94: HH2 TRP 48 + HD2 LYS 52 OK 75 100 - 75 - 2.4/9430=13, 9333/1.8=13...(23) QD PHE 10 + HD2 LYS 52 OK 47 77 - 61 - 2.5/1559=7, 9434/1.8=7...(28) QE PHE 99 + HD2 LYS 52 OK 40 87 - 46 - 2.2/9430=6, 9434/1.8=6...(20) HE22 GLN 72 + HD2 LYS 52 OK 24 98 - 24 - 1.7/9430=5, 9434/1.8=4...(9) HD21 ASN 68 - HD2 LYS 52 OK 21 94 - 22 - 9770/3.4=3, 9772/2.9=3...(9) QE PHE 40 - HD2 LYS 52 OK 19 100 - 19 - 9434/1.8=3, ~10759=2...(6) H LYS 98 - HD2 LYS 52 OK 13 68 - 19 - 3.8/1557=3, 9434/1.8=3...(7) HZ PHE 40 - HD2 LYS 52 OK 13 95 - 13 - 9434/1.8=2, ~9434=2, 9439/3.0=1 Peak 9430 from cnoeabs.peaks (6.94, 1.24, 30.05 ppm; 4.08 A): 5 out of 10 assignments used, quality = 0.92: HZ3 TRP 48 + HD2 LYS 52 OK 76 100 - 76 - 10819=13, 9435/1.8=12...(29) HZ PHE 99 + HD2 LYS 52 OK 33 99 - 34 - 2.2/9429=6, 9435/1.8=5...(13) HE21 GLN 72 + HD2 LYS 52 OK 23 96 - 24 - 9435/1.8=4, 1.7/9429=4...(8) HD22 ASN 108 + HD2 LYS 52 OK 23 98 - 23 - 9435/1.8=4, 7339/3.0=4...(8) H LEU 17 + HD2 LYS 52 OK 15 92 - 17 - 6186/3.4=2, 4.6/1560=2...(8) H ILE 61 - HD2 LYS 52 poor 9 77 - 11 - 9435/1.8=2, 4.0/1917=1...(4) QE PHE 41 - HD2 LYS 52 lone 6 85 - 7 - 9435/1.8=1 H ALA 57 - HD2 LYS 52 lone 3 65 - 5 - HE22 GLN 19 - HD2 LYS 52 lone 3 100 - 3 - HD2 HIS 7 - HD2 LYS 52 lone 3 97 - 3 - Peak 9431 from cnoeabs.peaks (6.76, 1.24, 30.05 ppm; 4.35 A): 3 out of 4 assignments used, quality = 0.87: HE21 GLN 49 + HD2 LYS 52 OK 79 99 - 80 - 8318=29, 9436/1.8=22...(12) HD22 ASN 78 + HD2 LYS 52 OK 23 98 - 23 - 9436/1.8=7, 8473/2.9=5...(7) HE21 GLN 86 + HD2 LYS 52 OK 20 100 - 20 - 9436/1.8=5, 10435/3.0=3...(6) HE21 GLN 89 - HD2 LYS 52 lone 4 91 - 5 - 9436/1.8=2 Peak 9432 from cnoeabs.peaks (7.82, 1.16, 30.05 ppm; 4.73 A): 2 out of 5 assignments used, quality = 0.94: HE22 GLN 49 + HD3 LYS 52 OK 84 99 - 85 - 1.7/9436=27, ~8318=23...(12) H ARG 66 + HD3 LYS 52 OK 64 99 - 64 - 9427/1.8=12, 9725/3.4=8...(21) H ALA 47 - HD3 LYS 52 OK 26 68 - 39 - ~8305=9, 9427/1.8=6...(14) H THR 37 - HD3 LYS 52 OK 26 100 - 26 - 6453=5, 9427/1.8=3...(8) HD22 ASN 71 - HD3 LYS 52 OK 16 71 - 22 - ~11007=3, 9427/1.8=3...(8) Peak 9433 from cnoeabs.peaks (7.30, 1.16, 30.05 ppm; 4.42 A): 4 out of 13 assignments used, quality = 0.95: HZ2 TRP 48 + HD3 LYS 52 OK 69 94 - 74 - 2.5/9333=14, 4.3/9435=10...(25) QD PHE 99 + HD3 LYS 52 OK 55 100 - 55 - 10162=6, 2.2/9434=6...(23) HE3 TRP 48 + HD3 LYS 52 OK 49 77 - 64 - 2.5/9435=14, ~9430=10...(16) HZ PHE 10 + HD3 LYS 52 OK 33 94 - 36 - ~11139=6, 3.8/9434=5...(11) QE PHE 104 - HD3 LYS 52 OK 26 99 - 26 - 9428/1.8=3, 10507/2.9=2...(15) HE22 GLN 86 - HD3 LYS 52 OK 17 77 - 22 - 1.7/9436=6, ~9431=5...(7) HE3 TRP 60 - HD3 LYS 52 OK 15 100 - 15 - 4.3/9587=2, 5.0/9606=2...(7) QE PHE 79 - HD3 LYS 52 OK 14 100 - 14 - ~10836=2, 9428/1.8=2 HE3 TRP 80 - HD3 LYS 52 OK 13 100 - 13 - 4.3/11244=3...(4) HZ3 TRP 42 - HD3 LYS 52 lone 7 70 - 10 - 6.4/1562=2, 6.4/1562=2 HH2 TRP 42 - HD3 LYS 52 lone 6 84 - 7 - 7.3/1562=1, 7.3/1562=1 H ASN 20 - HD3 LYS 52 lone 5 99 - 5 - HE22 GLN 81 - HD3 LYS 52 lone 4 75 - 6 - Peak 9434 from cnoeabs.peaks (7.08, 1.16, 30.05 ppm; 4.08 A): 4 out of 8 assignments used, quality = 0.93: HH2 TRP 48 + HD3 LYS 52 OK 75 100 - 75 - 9333=14, 2.4/9435=12...(22) QD PHE 10 + HD3 LYS 52 OK 42 70 - 61 - 9429/1.8=7, 2.5/1570=7...(28) QE PHE 99 + HD3 LYS 52 OK 36 81 - 45 - 9429/1.8=6, 2.2/9433=5...(19) HE22 GLN 72 + HD3 LYS 52 OK 24 96 - 25 - 1.7/9435=5, 9429/1.8=4...(9) HD21 ASN 68 - HD3 LYS 52 OK 18 90 - 20 - 9770/3.4=3, 9429/1.8=3...(8) H LYS 98 - HD3 LYS 52 OK 18 75 - 24 - 4.9/1563=3, 2.9/2688=3...(10) QE PHE 40 - HD3 LYS 52 OK 17 99 - 17 - 9429/1.8=3, ~10759=2...(5) HZ PHE 40 - HD3 LYS 52 OK 12 98 - 13 - 9429/1.8=2, ~9429=2, 9439/3.0=1 Peak 9435 from cnoeabs.peaks (6.96, 1.16, 30.05 ppm; 4.08 A): 5 out of 10 assignments used, quality = 0.86: HZ3 TRP 48 + HD3 LYS 52 OK 64 90 - 72 - 9430/1.8=13, 2.4/9333=12...(27) HZ PHE 99 + HD3 LYS 52 OK 26 79 - 33 - 9430/1.8=6, 2.2/9434=5...(12) HE21 GLN 72 + HD3 LYS 52 OK 24 100 - 24 - 9430/1.8=4, 1.7/9434=4...(8) HD22 ASN 108 + HD3 LYS 52 OK 23 100 - 23 - 9430/1.8=4, 7339/3.0=4...(8) H ILE 61 + HD3 LYS 52 OK 12 99 - 12 - 5.0/8376=2, 4.0/8369=2...(5) H LEU 17 - HD3 LYS 52 poor 9 59 - 16 - 9430/1.8=2, 4.6/1571=2...(5) QE PHE 41 - HD3 LYS 52 lone 6 100 - 6 - 9430/1.8=1 H ALA 57 - HD3 LYS 52 lone 4 95 - 5 - HD2 HIS 7 - HD3 LYS 52 lone 3 100 - 3 - HE22 GLN 19 - HD3 LYS 52 lone 2 85 - 3 - Peak 9436 from cnoeabs.peaks (6.74, 1.16, 30.05 ppm; 4.33 A): 3 out of 4 assignments used, quality = 0.87: HE21 GLN 49 + HD3 LYS 52 OK 79 100 - 79 - 8318/1.8=28, 9376=20...(12) HD22 ASN 78 + HD3 LYS 52 OK 23 100 - 23 - 9431/1.8=6, 8473/2.9=5...(7) HE21 GLN 86 + HD3 LYS 52 OK 19 94 - 21 - 9431/1.8=6, 10435/3.0=3...(6) HE21 GLN 89 - HD3 LYS 52 lone 5 100 - 5 - 9431/1.8=1 Peak 9437 from cnoeabs.peaks (7.82, 2.94, 41.80 ppm; 4.65 A): 4 out of 15 assignments used, quality = 0.89: HE22 GLN 49 + HE2 LYS 52 OK 73 98 - 75 - 8319/3.0=17, ~8318=17...(9) H ARG 66 + HE2 LYS 52 OK 43 98 - 43 - 9427/3.0=10, 9432/3.0=9...(12) HD22 ASN 71 + HE2 LYS 52 OK 20 77 - 25 - ~11007=4, 1.7/6976=4...(8) H ALA 47 + HE2 LYS 52 OK 16 61 - 25 - ~8305=6, 9427/3.0=5...(9) H THR 37 - HE2 LYS 52 OK 12 100 - 12 - 9432/3.0=4, 9427/3.0=3 HD22 ASN 71 - HE2 LYS 31 OK 12 74 - 17 - 1.7/6976=2, 5.7/6967=2...(7) HD22 ASN 71 - HE3 LYS 31 OK 12 74 - 17 - 1.7/6976=2, 5.7/6967=2...(7) H ARG 66 - HE2 LYS 31 OK 11 96 - 12 - 9725/3.9=1 H ARG 66 - HE3 LYS 31 OK 11 96 - 12 - 9725/3.9=1 HE22 GLN 49 - HE2 LYS 31 OK 10 95 - 11 - 1.7/9441=2, ~9441=2...(4) HE22 GLN 49 - HE3 LYS 31 OK 10 95 - 11 - 1.7/9441=2, ~9441=2...(4) H ALA 47 - HE2 LYS 31 OK 10 59 - 17 - 7420/1.8=3, 7420=3...(6) H ALA 47 - HE3 LYS 31 OK 10 59 - 17 - 7420/1.8=3, 7420=3...(6) H THR 37 - HE2 LYS 31 lone 4 99 - 5 - H THR 37 - HE3 LYS 31 lone 4 99 - 5 - Peak 9438 from cnoeabs.peaks (7.31, 2.94, 41.80 ppm; 4.35 A): 5 out of 39 assignments used, quality = 0.93: HZ2 TRP 48 + HE2 LYS 52 OK 62 97 - 64 - 2.5/9335=11, ~9333=7...(18) HE3 TRP 48 + HE2 LYS 52 OK 42 70 - 61 - 2.5/9440=10, 4.3/9335=8...(17) QD PHE 99 + HE2 LYS 52 OK 40 100 - 40 - 9433/3.0=5, 9428/3.0=5...(16) HZ2 TRP 48 + HE3 LYS 31 OK 26 95 - 28 - 2.5/9335=5, ~9335=3...(11) HZ2 TRP 48 + HE2 LYS 31 OK 26 95 - 28 - 2.5/9335=5, ~9335=3...(11) HZ PHE 10 - HE2 LYS 52 OK 25 97 - 26 - 2.2/11139=8, 3.8/9439=3...(8) QE PHE 104 - HE2 LYS 52 OK 15 100 - 15 - 9433/3.0=3, 9428/3.0=2...(6) HE22 GLN 86 - HE2 LYS 52 OK 14 70 - 20 - 1.7/9441=4, ~9431=3...(8) HE3 TRP 48 - HE2 LYS 31 poor 10 67 - 15 - 4.3/9335=3, 2.5/9440=3...(6) HE3 TRP 48 - HE3 LYS 31 poor 10 67 - 15 - 4.3/9335=3, 2.5/9440=3...(6) HE3 TRP 60 - HE2 LYS 52 lone 9 100 - 9 - 9433/3.0=1, 8656=1, ~9611=1 QE PHE 79 - HE2 LYS 52 lone 9 100 - 9 - 9433/3.0=1, 9428/3.0=1 H ASN 20 - HE2 LYS 52 lone 8 100 - 7 - 3.6/3141=4 HE3 TRP 80 - HE2 LYS 52 lone 7 100 - 7 - 11240/9441=2, 9433/3.0=1 HZ PHE 10 - HE2 LYS 31 lone 6 95 - 6 - 2.2/11139=1, ~11139=1 HZ PHE 10 - HE3 LYS 31 lone 6 95 - 6 - 2.2/11139=1, ~11139=1 QD PHE 99 - HE2 LYS 31 lone 5 98 - 6 - QD PHE 99 - HE3 LYS 31 lone 5 98 - 6 - H ASN 20 - HE3 LYS 31 lone 5 98 - 5 - 3.6/3141=3 H ASN 20 - HE2 LYS 31 lone 5 98 - 5 - 3.6/3141=3 HZ3 TRP 42 - HE2 LYS 52 lone 5 77 - 6 - QE PHE 104 - HE2 LYS 31 lone 4 98 - 4 - QE PHE 104 - HE3 LYS 31 lone 4 98 - 4 - HE3 TRP 60 - HE3 LYS 31 lone 4 98 - 4 - HE3 TRP 60 - HE2 LYS 31 lone 4 98 - 4 - HE22 GLN 86 - HE2 LYS 31 lone 4 67 - 6 - HE22 GLN 86 - HE3 LYS 31 lone 4 67 - 6 - HE22 GLN 81 - HE2 LYS 52 lone 4 82 - 5 - HH2 TRP 42 - HE2 LYS 52 lone 3 77 - 4 - QE PHE 79 - HE2 LYS 31 lone 2 99 - 2 - QE PHE 79 - HE3 LYS 31 lone 2 99 - 2 - HE3 TRP 80 - HE2 LYS 31 lone 2 98 - 2 - HE3 TRP 80 - HE3 LYS 31 lone 2 98 - 2 - HZ3 TRP 42 - HE2 LYS 31 lone 2 74 - 2 - HZ3 TRP 42 - HE3 LYS 31 lone 2 74 - 2 - HE22 GLN 81 - HE3 LYS 31 lone 1 79 - 1 - HE22 GLN 81 - HE2 LYS 31 lone 1 79 - 1 - HH2 TRP 42 - HE3 LYS 31 lone 1 74 - 1 - HH2 TRP 42 - HE2 LYS 31 lone 1 74 - 1 - Peak 9439 from cnoeabs.peaks (7.08, 2.94, 41.80 ppm; 3.63 A): 7 out of 24 assignments used, quality = 0.91: HH2 TRP 48 + HE2 LYS 52 OK 63 100 - 63 - 9333/3.0=8, 2.4/9440=7...(23) QD PHE 10 + HE2 LYS 52 OK 26 70 - 38 - 2.2/11139=5, 9429/3.0=4...(18) QE PHE 99 + HE2 LYS 52 OK 24 81 - 30 - 9429/3.0=4, 9434/3.0=4...(14) HH2 TRP 48 + HE2 LYS 31 OK 22 99 - 22 - 9335/1.8=3, 9335=3...(10) HH2 TRP 48 + HE3 LYS 31 OK 22 99 - 22 - 9335/1.8=3, 9335=3...(10) HE22 GLN 72 + HE2 LYS 52 OK 17 96 - 17 - 1.7/9440=3, 9434/3.0=2...(8) HD21 ASN 68 + HE2 LYS 52 OK 10 90 - 12 - 9429/3.0=2, 9770/4.7=2...(6) QE PHE 40 - HE2 LYS 52 lone 9 99 - 9 - 9429/3.0=2, 9434/3.0=2 H LYS 98 - HE2 LYS 52 poor 8 75 - 10 - 9434/3.0=2, 3.8/1579=1...(5) HZ PHE 40 - HE2 LYS 52 lone 8 98 - 8 - 9434/3.0=1, 9429/3.0=1, ~9429=1 HD21 ASN 68 - HE2 LYS 31 lone 6 87 - 7 - 9770/3.9=3, 9385/3.0=1 HD21 ASN 68 - HE3 LYS 31 lone 6 87 - 7 - 9770/3.9=3, 9385/3.0=1 QD PHE 10 - HE3 LYS 31 lone 4 67 - 6 - QD PHE 10 - HE2 LYS 31 lone 4 67 - 6 - HE22 GLN 72 - HE2 LYS 31 lone 3 93 - 3 - HE22 GLN 72 - HE3 LYS 31 lone 3 93 - 3 - QE PHE 40 - HE2 LYS 31 lone 3 96 - 3 - QE PHE 40 - HE3 LYS 31 lone 3 96 - 3 - QE PHE 99 - HE2 LYS 31 lone 3 78 - 4 - QE PHE 99 - HE3 LYS 31 lone 3 78 - 4 - HZ PHE 40 - HE3 LYS 31 lone 2 95 - 2 - HZ PHE 40 - HE2 LYS 31 lone 2 95 - 2 - H LYS 98 - HE2 LYS 31 lone 1 72 - 2 - H LYS 98 - HE3 LYS 31 lone 1 72 - 2 - Peak 9440 from cnoeabs.peaks (6.95, 2.94, 41.80 ppm; 3.95 A): 6 out of 30 assignments used, quality = 0.90: HZ3 TRP 48 + HE2 LYS 52 OK 66 99 - 67 - 9430/3.0=11, 9435/3.0=10...(22) HZ PHE 99 + HE2 LYS 52 OK 26 94 - 28 - 9430/3.0=5, 9435/3.0=4...(11) HD22 ASN 108 + HE2 LYS 52 OK 23 100 - 23 - 7339/1.8=4, 9435/3.0=4...(10) HE21 GLN 72 + HE2 LYS 52 OK 21 100 - 21 - 9435/3.0=4, 9430/3.0=3...(8) HZ3 TRP 48 + HE2 LYS 31 OK 21 96 - 22 - 2.4/9335=4, ~9335=3...(7) HZ3 TRP 48 + HE3 LYS 31 OK 21 96 - 22 - 2.4/9335=4, ~9335=3...(7) H LEU 17 - HE2 LYS 52 poor 8 81 - 11 - 9430/3.0=2, 4.3/11230=2...(5) H ILE 61 - HE2 LYS 52 lone 8 90 - 8 - 9435/3.0=2, 9430/3.0=1, 6792=1 QE PHE 41 - HE2 LYS 52 lone 5 95 - 5 - ~11007=1 HE22 GLN 19 - HE2 LYS 52 lone 4 97 - 4 - 5.1/3141=2 HD2 HIS 7 - HE2 LYS 52 lone 4 100 - 4 - 4.0/3160=1 HE21 GLN 72 - HE2 LYS 31 lone 4 98 - 4 - HE21 GLN 72 - HE3 LYS 31 lone 4 98 - 4 - HZ PHE 99 - HE3 LYS 31 lone 3 91 - 3 - HZ PHE 99 - HE2 LYS 31 lone 3 91 - 3 - H ILE 61 - HE2 LYS 31 lone 3 87 - 3 - H ILE 61 - HE3 LYS 31 lone 3 87 - 3 - HE22 GLN 19 - HE3 LYS 31 lone 3 95 - 3 - 5.1/3141=1 HE22 GLN 19 - HE2 LYS 31 lone 3 95 - 3 - 5.1/3141=1 H ALA 57 - HE2 LYS 52 lone 2 81 - 3 - HD2 HIS 7 - HE3 LYS 31 lone 2 98 - 2 - HD2 HIS 7 - HE2 LYS 31 lone 2 98 - 2 - HD22 ASN 108 - HE3 LYS 31 lone 2 98 - 2 - HD22 ASN 108 - HE2 LYS 31 lone 2 98 - 2 - H LEU 17 - HE3 LYS 31 lone 1 78 - 2 - H LEU 17 - HE2 LYS 31 lone 1 78 - 2 - H ALA 57 - HE2 LYS 31 lone 1 78 - 2 - H ALA 57 - HE3 LYS 31 lone 1 78 - 2 - QE PHE 41 - HE2 LYS 31 lone 1 92 - 1 - QE PHE 41 - HE3 LYS 31 lone 1 92 - 1 - Peak 9441 from cnoeabs.peaks (6.74, 2.94, 41.80 ppm; 4.43 A): 6 out of 15 assignments used, quality = 0.87: HE21 GLN 49 + HE2 LYS 52 OK 72 99 - 73 - 8318/3.0=23, 9436/3.0=20...(10) HD22 ASN 78 + HE2 LYS 52 OK 20 100 - 19 - 9436/3.0=6, 9431/3.0=5...(4) HE21 GLN 86 + HE2 LYS 52 OK 19 91 - 21 - 9436/3.0=5, 9431/3.0=4...(7) HD1 TRP 48 + HE2 LYS 52 OK 15 61 - 24 - 6.6/9335=5, 6.6/9440=4...(9) HE21 GLN 49 + HE3 LYS 31 OK 10 98 - 11 - 8318/1558=2, 9436/1569=2...(4) HE21 GLN 49 + HE2 LYS 31 OK 10 98 - 11 - 8318/1558=2, 9436/1569=2...(4) HD1 TRP 48 - HE3 LYS 31 lone 5 59 - 9 - 6.6/9335=2, 6.6/10821=2...(5) HD1 TRP 48 - HE2 LYS 31 lone 5 59 - 9 - 6.6/9335=2, 6.6/10821=2...(5) HE21 GLN 89 - HE2 LYS 52 lone 5 100 - 5 - 9436/3.0=1, 10435/1.8=1 HE21 GLN 86 - HE3 LYS 31 lone 5 88 - 5 - 1.7/10031=1 HE21 GLN 86 - HE2 LYS 31 lone 5 88 - 5 - 1.7/10031=1 HD22 ASN 78 - HE2 LYS 31 lone 4 98 - 4 - HD22 ASN 78 - HE3 LYS 31 lone 4 98 - 4 - HE21 GLN 89 - HE3 LYS 31 lone 2 99 - 2 - HE21 GLN 89 - HE2 LYS 31 lone 2 99 - 2 - Peak 9442 from cnoeabs.peaks (0.42, 2.94, 41.80 ppm; 4.07 A): 3 out of 9 assignments used, quality = 0.97: QD1 LEU 70 + HE2 LYS 52 OK 83 100 - 83 - ~9415=15, ~9416=14...(24) QD1 LEU 55 + HE2 LYS 52 OK 57 100 - 57 - 10434/3.0=9, 8333/3.0=8...(18) QD2 LEU 15 + HE2 LYS 52 OK 53 95 - 56 - 10434/3.0=8, 9419/1.8=6...(21) QD1 LEU 70 - HE3 LYS 31 OK 43 99 - 44 - 2.1/9417=6, ~9417=5...(17) QD1 LEU 70 - HE2 LYS 31 OK 43 99 - 44 - 2.1/9417=6, ~9417=5...(17) QD1 LEU 55 - HE2 LYS 31 OK 13 98 - 13 - 8566/9417=1 QD1 LEU 55 - HE3 LYS 31 OK 13 98 - 13 - 8566/9417=1 QD2 LEU 15 - HE2 LYS 31 lone 6 92 - 7 - QD2 LEU 15 - HE3 LYS 31 lone 6 92 - 7 - Peak 9444 from cnoeabs.peaks (6.93, 2.80, 41.80 ppm; 3.90 A): 12 out of 27 assignments used, quality = 0.94: HZ3 TRP 48 + HE3 LYS 52 OK 65 99 - 66 - 9430/3.0=10, 9440/1.8=8...(24) HZ PHE 99 + HE3 LYS 52 OK 25 100 - 25 - 9430/3.0=5, 9440/1.8=3...(10) HD22 ASN 108 + HE3 LYS 52 OK 18 85 - 20 - 7338=4, 1.7/7333=3...(7) HZ3 TRP 48 + HE3 LYS 84 OK 17 98 - 17 - 2.4/9334=2, ~10824=1...(10) HE21 GLN 72 + HE3 LYS 52 OK 15 82 - 19 - 9430/3.0=3, 9440/1.8=3...(8) HZ3 TRP 48 + HB2 PHE 10 OK 15 90 - 17 - 5621/2.5=3, 2.4/9334=2...(6) HE21 GLN 72 + HB2 PHE 10 OK 15 71 - 21 - ~7019=4, 7011/1.8=4...(8) HZ PHE 99 + HB2 PHE 10 OK 12 92 - 13 - 5715/2.5=3, 2.2/133=2...(4) H LEU 17 + HE3 LYS 84 OK 12 98 - 12 - 6186/3.0=2, 6186/3.8=2 HD22 ASN 108 + HE3 LYS 84 OK 12 83 - 14 - 1.7/7332=3, 7338=3...(5) H LEU 17 + HE3 LYS 52 OK 11 99 - 11 - 9430/3.0=2, 6186/4.7=2...(4) H LEU 17 + HB2 PHE 10 OK 10 91 - 11 - ~10284=2, ~10284=1...(5) HD22 ASN 108 - HB2 PHE 10 lone 6 74 - 8 - 7339=2, 1.7/7333=1 HZ PHE 99 - HE3 LYS 84 lone 5 99 - 5 - QD PHE 41 - HE3 LYS 52 lone 4 79 - 5 - 3.8/11007=1 QE PHE 41 - HE3 LYS 52 lone 3 63 - 5 - 2.2/11007=2 HE22 GLN 19 - HE3 LYS 52 lone 3 100 - 3 - HE21 GLN 72 - HE3 LYS 84 lone 3 80 - 3 - QE PHE 41 - HE3 LYS 84 lone 2 61 - 3 - QD PHE 41 - HE3 LYS 84 lone 2 76 - 3 - HD2 HIS 7 - HE3 LYS 52 lone 2 84 - 2 - HE22 GLN 19 - HE3 LYS 84 lone 2 98 - 2 - HE22 GLN 19 - HB2 PHE 10 lone 1 91 - 2 - QD PHE 41 - HB2 PHE 10 lone 1 67 - 2 - QE PHE 41 - HB2 PHE 10 lone 1 53 - 2 - HD2 HIS 7 - HE3 LYS 84 lone 1 81 - 1 - HD2 HIS 7 - HB2 PHE 10 lone 1 72 - 1 - Peak 9445 from cnoeabs.peaks (7.07, 2.80, 41.80 ppm; 3.64 A): 3 out of 24 assignments used, quality = 0.94: QD PHE 10 + HB2 PHE 10 OK 72 72 - 100 - 2.5=100 HH2 TRP 48 + HE3 LYS 52 OK 63 99 - 64 - 9439/1.8=9, 9333/3.0=8...(23) QD PHE 10 + HE3 LYS 52 OK 39 84 - 46 - 9429/3.0=5, ~11139=4...(19) QE PHE 99 - HE3 LYS 52 OK 30 92 - 32 - 9429/3.0=4, 9434/3.0=4...(14) QD PHE 10 - HE3 LYS 84 OK 24 81 - 29 - 3.7/123=3, 5509=3...(9) HE22 GLN 72 - HB2 PHE 10 OK 20 91 - 22 - 7019/1.8=6, ~7011=3...(9) QE PHE 40 - HB2 PHE 10 OK 20 92 - 22 - ~5556=3, ~5556=3...(10) HE22 GLN 72 - HE3 LYS 52 OK 19 99 - 19 - 9439/1.8=2, 9434/3.0=2...(8) QE PHE 99 - HB2 PHE 10 OK 18 81 - 22 - ~5709=2, ~5709=2...(10) HH2 TRP 48 - HE3 LYS 84 OK 18 98 - 18 - 2.4/9444=2, 9334=2...(7) HH2 TRP 48 - HB2 PHE 10 OK 16 91 - 18 - 2.4/9444=2, 9334=2...(5) HD21 ASN 68 - HB2 PHE 10 OK 14 87 - 16 - 9771/1.8=3, 6075/4.0=2...(7) HD21 ASN 68 - HE3 LYS 52 OK 13 97 - 14 - 9429/3.0=2, 9770/4.7=2...(6) QE PHE 40 - HE3 LYS 52 OK 11 100 - 11 - 9429/3.0=2, 9434/3.0=2 HZ PHE 40 - HE3 LYS 52 lone 8 91 - 9 - 9434/3.0=1, 9429/3.0=1...(4) H LYS 98 - HE3 LYS 52 poor 7 59 - 12 - 9434/3.0=2, 3.8/1590=1...(6) HD21 ASN 68 - HE3 LYS 84 lone 6 95 - 6 - HZ PHE 40 - HB2 PHE 10 lone 5 79 - 7 - ~141=2, ~125=2 QE PHE 40 - HE3 LYS 84 lone 4 99 - 4 - QE PHE 99 - HE3 LYS 84 lone 4 89 - 5 - HE22 GLN 72 - HE3 LYS 84 lone 3 98 - 3 - H LYS 98 - HE3 LYS 84 lone 3 57 - 5 - H LYS 98 - HB2 PHE 10 lone 3 50 - 5 - 10142/4.4=1 HZ PHE 40 - HE3 LYS 84 lone 2 88 - 2 - Peak 9446 from cnoeabs.peaks (7.29, 2.80, 41.80 ppm; 4.18 A): 5 out of 42 assignments used, quality = 0.93: HE3 TRP 48 + HE3 LYS 52 OK 55 90 - 62 - 2.5/9444=9, ~10819=7...(19) HZ2 TRP 48 + HE3 LYS 52 OK 54 84 - 65 - ~9335=7, ~9335=7...(20) QD PHE 99 + HE3 LYS 52 OK 38 100 - 38 - 9433/3.0=5, 10917/3.8=4...(15) HZ PHE 10 + HB2 PHE 10 OK 30 72 - 42 - 5.8=38, 8.2/6073=4 HZ PHE 10 + HE3 LYS 52 OK 21 84 - 26 - ~11139=6, 3.8/5509=5...(8) HE22 GLN 86 - HE3 LYS 84 OK 18 87 - 21 - 10032/1.8=7, ~10033=6...(5) HE22 GLN 86 - HE3 LYS 52 OK 18 90 - 19 - 1.7/10435=4, ~9431=3...(7) QD PHE 99 - HB2 PHE 10 OK 17 91 - 19 - 5709/2.5=5, 5516/4.4=2...(6) QE PHE 104 - HE3 LYS 52 OK 17 95 - 17 - 2.2/11007=3, 9433/3.0=2...(9) HE3 TRP 48 - HE3 LYS 84 OK 15 87 - 17 - 2.5/9444=2, 4.3/9334=2...(9) HZ2 TRP 48 - HE3 LYS 84 OK 14 81 - 17 - 2.5/9334=3, ~10824=2...(10) HE3 TRP 80 - HE3 LYS 84 OK 14 98 - 14 - 5.0/11007=6, 4.3/11242=5 QE PHE 79 - HB2 PHE 10 OK 13 88 - 15 - ~11098=3, ~10841=3...(5) HZ2 TRP 48 - HB2 PHE 10 OK 13 72 - 17 - 2.5/9334=2, 5626/2.5=2...(6) HE3 TRP 48 - HB2 PHE 10 OK 11 78 - 15 - 2.5/9444=2, 4.3/9334=2...(5) HE3 TRP 80 - HE3 LYS 52 lone 9 100 - 9 - 11240/10435=1...(5) H PHE 99 - HE3 LYS 52 poor 9 63 - 14 - 7883/3.0=2, 4.2/1590=2...(7) QE PHE 79 - HE3 LYS 52 lone 8 98 - 9 - 9433/3.0=1, 9428/3.0=1 QD PHE 99 - HE3 LYS 84 lone 8 98 - 8 - 10734/6.0=1 QE PHE 79 - HE3 LYS 84 lone 8 96 - 9 - ~10899=1, 4.4/3294=1 HE22 GLN 86 - HB2 PHE 10 lone 8 78 - 10 - 10032/1.8=3, ~10033=2 HE3 TRP 60 - HE3 LYS 52 lone 8 100 - 8 - 9433/3.0=1, 8656/1.8=1 HE3 TRP 60 - HB2 PHE 10 lone 7 91 - 8 - ~5512=2, 5516/4.4=1...(4) HZ PHE 10 - HE3 LYS 84 lone 7 81 - 9 - 3.8/5509=3, 7.2/123=1 HE22 GLN 81 - HB2 PHE 10 poor 7 50 - 14 - 10969/2.5=2, 1.7/10974=2...(9) HH2 TRP 60 - HE3 LYS 52 poor 7 65 - 11 - 9587/3.0=2, ~9606=2...(4) HE3 TRP 80 - HB2 PHE 10 lone 7 91 - 7 - 4.3/11242=1, 10933/1.8=1 HH2 TRP 42 - HE3 LYS 52 lone 6 94 - 6 - HH2 TRP 60 - HB2 PHE 10 poor 6 55 - 11 - ~5512=2, 5664/4.4=1...(5) H ASN 20 - HE3 LYS 52 lone 5 95 - 6 - H ASN 20 - HE3 LYS 84 lone 5 93 - 6 - 8114/11007=3 H PHE 99 - HB2 PHE 10 lone 5 53 - 9 - 5512/2.5=1 HH2 TRP 42 - HB2 PHE 10 lone 4 83 - 4 - QE PHE 104 - HE3 LYS 84 lone 4 93 - 4 - HE22 GLN 81 - HE3 LYS 84 lone 3 57 - 6 - HE22 GLN 81 - HE3 LYS 52 lone 3 59 - 5 - QE PHE 104 - HB2 PHE 10 lone 3 84 - 4 - H ASN 20 - HB2 PHE 10 lone 3 84 - 3 - HE3 TRP 60 - HE3 LYS 84 lone 3 98 - 3 - H PHE 99 - HE3 LYS 84 lone 3 61 - 4 - HH2 TRP 60 - HE3 LYS 84 lone 2 63 - 3 - HH2 TRP 42 - HE3 LYS 84 lone 2 92 - 2 - Peak 9447 from cnoeabs.peaks (6.99, 4.10, 57.09 ppm; 5.16 A): 4 out of 16 assignments used, quality = 0.83: H ALA 57 + HA ASP 53 OK 54 99 - 55 - 9453/3.6=14, 4.5/1599=13...(10) H LYS 58 + HA ASP 53 OK 41 90 - 46 - 4.5/6729=8, 3.7/9449=6...(14) H ALA 57 + HA GLU 110 OK 26 55 - 47 - 4.3/1718=10, 4.3/1710=10...(10) H LYS 58 + HA GLU 110 OK 16 46 - 36 - 4.5/6729=6, 3.7/1761=4...(16) H ILE 61 - HA ASP 53 lone 9 96 - 10 - 5.0/9632=2, 9453/3.6=2 HD22 ASN 108 - HA ASP 53 poor 8 71 - 11 - 1.7/1598=2, 9453/3.6=2...(5) QE PHE 41 - HA ASP 53 lone 7 91 - 7 - 10406/3.0=2, 9453/3.6=1 HE21 GLN 72 - HA ASP 53 lone 5 75 - 6 - 9453/3.6=4 H ILE 61 - HA GLU 110 lone 3 52 - 7 - 5.0/9632=1 HE21 GLN 81 - HA ASP 53 lone 3 63 - 5 - ~10977=1 HD2 HIS 7 - HA ASP 53 lone 3 73 - 4 - 5.9/6037=1 QE PHE 41 - HA GLU 110 lone 2 47 - 4 - HD22 ASN 108 - HA GLU 110 lone 1 34 - 3 - HE21 GLN 72 - HA GLU 110 lone 1 37 - 2 - HD2 HIS 7 - HA GLU 110 lone 1 36 - 2 - HE21 GLN 81 - HA GLU 110 lone 1 30 - 2 - Peak 9449 from cnoeabs.peaks (1.43, 4.10, 57.09 ppm; 4.96 A): 9 out of 20 assignments used, quality = 0.82: QB ALA 57 + HA ASP 53 OK 38 97 - 39 - 9532/3.6=18, 2.9/6729=10...(6) HB3 LYS 52 + HA ASP 53 OK 24 73 - 33 - 1527/3.0=9, ~6662=9...(6) HG3 LYS 58 + HA ASP 53 OK 17 59 - 29 - 1.8/1783=5, 5.0/9447=5...(7) HG LEU 70 + HA ASP 53 OK 16 100 - 16 - ~9843=8, ~9451=3...(4) QB ALA 57 + HA GLU 110 OK 13 53 - 25 - 2.9/6729=7, 3.7/6746=4...(8) HB ILE 77 + HA ASP 53 OK 13 70 - 19 - ~11125=3, 4.5/6695=3...(9) HG13 ILE 11 + HA ASP 53 OK 11 100 - 11 - ~8736=3, ~8744=2...(4) HB ILE 77 + HA GLU 110 OK 10 33 - 30 - 2430/2.9=5, ~2438=4...(13) HB2 LYS 88 + HA GLU 110 OK 10 31 - 32 - ~3423=4, 3412/2.9=4...(13) HG3 LYS 58 - HA GLU 110 poor 8 28 - 30 - 1.8/1783=5, 3.0/1761=5...(9) HG13 ILE 11 - HA GLU 110 poor 7 57 - 12 - ~8736=3, 8753/4.8=2, ~7361=1 QB ALA 47 - HA ASP 53 lone 6 100 - 6 - ~9448=2, 6663/3.0=1 HB3 LYS 52 - HA GLU 110 poor 5 36 - 15 - 4.7/6670=4, ~1515=1...(5) HG LEU 70 - HA GLU 110 lone 5 58 - 8 - ~9902=4, ~9843=1 HG2 LYS 31 - HA ASP 53 lone 5 100 - 5 - HB2 LEU 36 - HA ASP 53 lone 4 75 - 6 - ~6667=1 QB ALA 47 - HA GLU 110 lone 3 58 - 5 - 1344/4.8=1 HB2 LYS 88 - HA ASP 53 lone 2 65 - 4 - 6663/3.0=1 HB2 LEU 36 - HA GLU 110 lone 2 37 - 6 - HG2 LYS 31 - HA GLU 110 lone 2 58 - 3 - Peak 9454 from cnoeabs.peaks (7.08, 4.04, 58.78 ppm; 4.55 A): 5 out of 8 assignments used, quality = 0.86: HZ PHE 40 + HA GLU 54 OK 52 98 - 54 - 10764/3.9=12...(13) QE PHE 40 + HA GLU 54 OK 48 99 - 49 - 8337/3.9=11, 8338/3.9=9...(11) HE22 GLN 72 + HA GLU 54 OK 29 96 - 30 - 1.7/1621=6, 8337/3.9=4...(12) QE PHE 99 + HA GLU 54 OK 11 81 - 14 - 8337/3.9=2, 10885/3.0=2...(5) HH2 TRP 48 + HA GLU 54 OK 10 100 - 10 - 9452/3.0=2, 8337/3.9=2...(4) HD21 ASN 68 - HA GLU 54 lone 4 90 - 4 - QD PHE 10 - HA GLU 54 lone 4 70 - 6 - H LYS 98 - HA GLU 54 lone 4 75 - 5 - 9452/3.0=1 Peak 9460 from cnoeabs.peaks (3.48, 2.35, 35.99 ppm; 4.85 A): 8 out of 16 assignments used, quality = 0.86: HA LEU 51 + HG2 GLU 54 OK 31 98 - 31 - 1449/3.0=7, 1447/5.2=7...(9) HA ALA 95 + HG2 GLU 54 OK 27 100 - 28 - 9461/1.8=6, 1631/3.0=3...(12) HA VAL 76 + HG2 GLU 75 OK 26 40 - 65 - ~2389=17, 4.8/2354=15...(17) HA GLN 49 + HG2 GLU 54 OK 23 84 - 28 - 9461/1.8=6, 1449/3.0=5...(7) HB2 SER 38 + HG2 GLU 54 OK 19 100 - 19 - 9461/1.8=4, 9185/8264=4...(8) HA GLN 49 + HG2 GLU 75 OK 19 60 - 31 - ~9372=5, ~9370=5...(12) HA ARG 66 + HG2 GLU 54 OK 15 87 - 18 - 9461/1.8=3, 6677/5.2=3...(5) HA ALA 95 + HG2 GLU 75 OK 11 78 - 14 - 2626/5.0=3, ~2383=2...(5) HA VAL 76 - HG2 GLU 54 poor 9 59 - 15 - 4.8/2354=5, 3.0/2382=2...(4) HB3 TRP 80 - HG2 GLU 54 lone 8 99 - 8 - 9461/1.8=2, 4.6/10627=1 HA LEU 51 - HG2 GLU 75 lone 5 75 - 6 - HB3 TRP 80 - HG2 GLU 75 lone 3 78 - 4 - 4.6/10627=2 HB2 SER 38 - HG2 GLU 75 lone 3 78 - 4 - HA ARG 66 - HG2 GLU 75 lone 3 63 - 5 - HA PRO 43 - HG2 GLU 54 lone 2 70 - 3 - HA PRO 43 - HG2 GLU 75 lone 2 48 - 3 - 7078/5.0=1 Peak 9461 from cnoeabs.peaks (3.47, 2.26, 35.99 ppm; 5.89 A): 6 out of 6 assignments used, quality = 0.89: HA LEU 51 + HG3 GLU 54 OK 42 100 - 43 - 1447/5.2=10, 1449/3.0=9...(10) HA GLN 49 + HG3 GLU 54 OK 38 94 - 41 - 1449/3.0=6, 9460/1.8=6...(12) HA ALA 95 + HG3 GLU 54 OK 38 100 - 38 - 9460/1.8=6, 6677/5.2=4...(12) HB2 SER 38 + HG3 GLU 54 OK 25 96 - 26 - 9181/9466=6, 9185/8343=5...(8) HA ARG 66 + HG3 GLU 54 OK 22 96 - 24 - 6677/5.2=4, 9460/1.8=4...(7) HB3 TRP 80 + HG3 GLU 54 OK 11 100 - 10 - 9460/1.8=2, 6677/5.2=1 Peak 9465 from cnoeabs.peaks (2.86, 2.35, 35.99 ppm; 4.14 A): 5 out of 12 assignments used, quality = 0.64: HB2 ASN 78 + HG2 GLU 54 OK 25 95 - 26 - 8347/1.8=9, 2477/3.9=7...(6) HB2 ASN 78 + HG2 GLU 75 OK 24 71 - 34 - 2358/3.8=19, 2482/4.9=5...(8) HE2 LYS 88 + HG2 GLU 54 OK 16 93 - 17 - 8347/1.8=8, ~8347=5, ~10083=2 HE3 LYS 88 + HG2 GLU 54 OK 14 88 - 16 - 8347/1.8=7, ~8347=6, ~10083=2 HE2 LYS 58 + HG2 GLU 54 OK 13 100 - 13 - 8347/1.8=5, 9187/8264=4 HE2 LYS 88 - HG2 GLU 75 lone 5 69 - 8 - 2358/3.8=2 HB3 ASN 108 - HG2 GLU 54 lone 5 71 - 7 - 8347/1.8=2 HE3 LYS 88 - HG2 GLU 75 lone 4 64 - 6 - 10083/3.0=1, 10083/3.0=1 HE2 LYS 58 - HG2 GLU 75 lone 4 79 - 5 - 2358/3.8=1 HB2 ASN 85 - HG2 GLU 75 lone 3 40 - 6 - 2485/3.8=1 HB2 ASN 85 - HG2 GLU 54 lone 2 59 - 3 - HB3 ASN 108 - HG2 GLU 75 lone 1 50 - 2 - 2358/3.8=1 Peak 9466 from cnoeabs.peaks (4.60, 2.26, 35.99 ppm; 4.73 A): 3 out of 5 assignments used, quality = 0.87: HB THR 37 + HG3 GLU 54 OK 79 100 - 79 - 2.1/8343=33, ~8264=22...(11) HA ILE 11 + HG3 GLU 54 OK 29 79 - 37 - 9467/1.8=8, 3.2/8344=7...(12) HA ASN 71 + HG3 GLU 54 OK 12 100 - 12 - 9467/1.8=3, 3.6/6998=1 HA PHE 41 - HG3 GLU 54 lone 8 96 - 9 - 9467/1.8=2, 3.0/11055=2 HA THR 8 - HG3 GLU 54 lone 6 100 - 6 - 9467/1.8=2 Peak 9467 from cnoeabs.peaks (4.60, 2.35, 35.99 ppm; 4.41 A): 4 out of 10 assignments used, quality = 0.86: HB THR 37 + HG2 GLU 54 OK 74 100 - 74 - 2.1/8264=27, ~8343=22...(10) HA ILE 11 + HG2 GLU 54 OK 30 79 - 38 - 9466/1.8=8, 3.2/11205=5...(12) HA ASN 71 + HG2 GLU 75 OK 15 79 - 19 - 10487/4.9=7, 9853/1.8=7 HA ASN 71 + HG2 GLU 54 OK 10 100 - 10 - 9466/1.8=3 HA PHE 41 - HG2 GLU 54 lone 8 96 - 8 - 9466/1.8=2, ~11055=1 HB THR 37 - HG2 GLU 75 lone 6 78 - 8 - 2.1/8264=3 HA THR 8 - HG2 GLU 54 lone 6 100 - 6 - 9466/1.8=2 HA PHE 41 - HG2 GLU 75 lone 4 73 - 5 - HA ILE 11 - HG2 GLU 75 lone 4 56 - 7 - HA THR 8 - HG2 GLU 75 lone 3 79 - 3 - Peak 9472 from cnoeabs.peaks (1.42, 1.96, 29.33 ppm; 4.55 A): 4 out of 60 assignments used, quality = 0.97: QB ALA 57 + HB2 GLU 54 OK 69 94 - 73 - 1744/3.0=34, 9532/4.0=14...(12) HG13 ILE 11 + HG13 ILE 90 OK 68 100 - 68 - 8764/2.1=15, ~8763=12...(26) HG LEU 70 + HG13 ILE 90 OK 45 100 - 46 - 2225=5, 2.1/2233=4...(18) HG13 ILE 11 + HB2 GLU 54 OK 38 100 - 38 - 8755/3.0=4, 9473/1.8=4...(19) HG13 ILE 11 - HB3 GLU 101 OK 37 99 - 38 - 10285/4.0=4, 11207/3.0=3...(17) HB2 LEU 36 - HG13 ILE 90 OK 29 67 - 44 - 10682/3.0=5, 1.8/9168=3...(22) QB ALA 57 - HB3 GLU 63 OK 26 88 - 29 - ~9672=5, 9537/3.0=5...(9) HG2 LYS 31 - HG13 ILE 90 OK 17 100 - 17 - 10682/3.0=2, 10823/4.7=1...(5) HG13 ILE 11 - HB2 GLN 72 OK 16 67 - 25 - ~8050=3, 11207/1.8=3...(11) HG LEU 70 - HB3 GLU 63 OK 15 96 - 16 - 2.9/2208=2, 2225=2...(4) HB2 LEU 36 - HB3 GLU 63 OK 15 62 - 24 - ~1964=3, 3.1/8253=2...(13) HG LEU 70 - HB2 GLU 54 OK 14 100 - 14 - 1622/3.0=2, 2225=1...(6) HB3 LYS 52 - HG13 ILE 90 OK 14 80 - 17 - 10823/4.7=1, 9473/1.8=1 QB ALA 47 - HG13 ILE 90 OK 13 100 - 13 - 9284/4.7=3, 8303/3.2=2...(5) QB ALA 57 - HB2 GLN 72 OK 13 58 - 22 - ~2313=3, ~2304=2...(13) QB ALA 57 - HG13 ILE 90 OK 11 93 - 12 - 1744/1616=2, 8357=1, 9473/1.8=1 HB2 LYS 88 - HB3 GLU 63 poor 10 67 - 14 - ~1964=3, 10061/3.0=3...(5) HB2 LYS 88 - HB2 GLU 94 poor 10 54 - 18 - ~10116=3, ~10113=3...(7) QB ALA 47 - HB2 GLU 54 lone 9 100 - 9 - 9283/4.6=3, 1622/3.0=1 HB2 LYS 88 - HG13 ILE 90 poor 8 72 - 11 - 10823/4.7=3, 4.4/7578=1 HG2 LYS 31 - HB3 GLU 63 lone 8 97 - 8 - ~9677=1 HG13 ILE 11 - HB3 GLU 63 lone 8 97 - 8 - 10285/4.4=2 HB2 LEU 36 - HB2 GLU 54 poor 8 68 - 12 - 1622/3.0=2, 8244/9192=1...(5) QB ALA 57 - HB2 GLU 94 poor 8 73 - 10 - 9532/3.9=3, 1744/1616=2 HB3 LYS 52 - HB2 GLU 54 lone 7 81 - 9 - 4.7/9451=2 QB ALA 47 - HB3 GLU 63 lone 7 96 - 7 - 9284/4.0=2, ~1962=1 HG13 ILE 11 - HB2 GLU 94 lone 6 83 - 8 - HB3 LYS 52 - HB3 GLU 63 lone 6 74 - 8 - HB2 LYS 88 - HB2 GLU 54 lone 6 73 - 8 - 10078/3.0=1 HG2 LYS 31 - HB2 GLU 54 lone 6 100 - 6 - QB ALA 57 - HB3 GLU 101 lone 6 91 - 6 - 1744/1616=1 HG LEU 70 - HB3 GLU 101 lone 6 99 - 6 - HG LEU 70 - HB2 GLU 94 lone 6 83 - 7 - HB ILE 77 - HB2 GLU 54 lone 6 61 - 9 - 4.5/6698=3, 1622/3.0=2 HG2 LYS 31 - HB2 GLU 94 lone 4 83 - 4 - HB3 LYS 52 - HB2 GLN 72 lone 3 47 - 7 - 1527/4.6=4 HB2 LEU 36 - HB2 GLU 94 lone 3 49 - 6 - HB ILE 77 - HG13 ILE 90 lone 3 60 - 5 - HG LEU 70 - HB2 GLN 72 lone 3 66 - 4 - 5.0/6943=2 HB2 LYS 88 - HB3 GLU 101 lone 3 70 - 4 - HG2 LYS 31 - HB2 GLN 72 lone 3 67 - 4 - HB3 LYS 52 - HB2 GLU 94 lone 3 60 - 4 - QB ALA 47 - HB2 GLN 72 lone 2 66 - 4 - QB ALA 47 - HB3 GLU 101 lone 2 99 - 2 - HG2 LYS 31 - HB3 GLU 101 lone 2 99 - 2 - QB ALA 47 - HB2 GLU 94 lone 2 83 - 3 - HB ILE 77 - HB2 GLN 72 lone 2 34 - 7 - 2430/4.6=3 HB3 LYS 52 - HB3 GLU 101 lone 2 77 - 3 - HB2 LEU 36 - HB3 GLU 101 lone 2 65 - 3 - HB2 LYS 88 - HB2 GLN 72 lone 2 42 - 4 - HB ILE 77 - HB3 GLU 63 lone 2 56 - 3 - HB2 LEU 36 - HB2 GLN 72 lone 2 38 - 4 - HB ILE 77 - HB3 GLU 101 lone 1 59 - 2 - HB ILE 77 - HB2 GLU 94 lone 1 44 - 2 - QB ALA 3 - HG13 ILE 90 lone 1 60 - 1 - QB ALA 3 - HB3 GLU 63 lone 1 56 - 1 - QB ALA 3 - HB2 GLU 54 lone 1 61 - 1 - QB ALA 3 - HB3 GLU 101 lone 1 59 - 1 - QB ALA 3 - HB2 GLU 94 lone 0 44 - 1 - QB ALA 3 - HB2 GLN 72 lone 0 34 - 1 - Peak 9473 from cnoeabs.peaks (1.43, 2.14, 29.33 ppm; 4.39 A): 4 out of 30 assignments used, quality = 0.95: QB ALA 57 + HB3 GLU 54 OK 68 97 - 70 - 1744/3.0=33, 9532/4.0=13...(12) HG13 ILE 11 + HG12 ILE 90 OK 64 99 - 65 - 8764/2.1=15, ~8763=12...(26) HG13 ILE 11 + HB3 GLU 54 OK 36 100 - 36 - 8755/3.0=4, ~8344=3...(16) HG LEU 70 + HG12 ILE 90 OK 33 99 - 34 - 2225/1.8=4, 10682/3.0=3...(14) HB2 LEU 36 - HG12 ILE 90 OK 26 73 - 36 - 10682/3.0=5, 8255/1.8=3...(16) HG2 LYS 31 - HG12 ILE 90 OK 12 99 - 12 - 10682/3.0=2, 858/1.8=1 QB ALA 47 - HG12 ILE 90 OK 11 99 - 11 - 9284/4.7=3, 8303/3.2=2 HG LEU 70 - HB3 GLU 54 OK 10 100 - 10 - 1622/3.0=2, 2225/1.8=1 HB2 LYS 88 - HB3 GLU 94 OK 10 59 - 18 - 3.0/9474=3, ~10116=3...(6) HB3 LYS 52 - HG12 ILE 90 OK 10 71 - 14 - 10823/4.7=1 QB ALA 57 - HB3 GLU 94 OK 10 91 - 11 - 1744/1617=3, 9532/3.9=3 QB ALA 57 - HG12 ILE 90 OK 10 95 - 11 - 1744/1617=3, 8357/1.8=1 QB ALA 47 - HB3 GLU 54 lone 9 100 - 9 - 9283/4.6=3, 1622/3.0=1 HB2 LEU 36 - HB3 GLU 54 poor 9 75 - 12 - 1622/3.0=2, 8244/9189=2 HG13 ILE 11 - HB3 GLU 94 lone 8 96 - 8 - HB ILE 77 - HB3 GLU 54 poor 8 70 - 11 - 4.5/6699=3, 3.9/9486=2...(4) HB2 LYS 88 - HG12 ILE 90 poor 7 63 - 11 - 10823/4.7=3, 4.4/9486=2 HB3 LYS 52 - HB3 GLU 54 lone 6 73 - 8 - 4.7/9486=2 HB2 LYS 88 - HB3 GLU 54 lone 5 65 - 8 - 4.4/9486=1, 3.0/9474=1 HG2 LYS 31 - HB3 GLU 54 lone 5 100 - 5 - HG3 LYS 58 - HB3 GLU 54 lone 5 59 - 8 - 1622/3.0=2, 7109/4.6=1 HG LEU 70 - HB3 GLU 94 lone 4 96 - 5 - HB2 LEU 36 - HB3 GLU 94 lone 4 69 - 6 - HB ILE 77 - HG12 ILE 90 lone 3 67 - 5 - HG2 LYS 31 - HB3 GLU 94 lone 3 96 - 3 - HG3 LYS 58 - HG12 ILE 90 lone 3 57 - 5 - QB ALA 47 - HB3 GLU 94 lone 3 96 - 3 - HB3 LYS 52 - HB3 GLU 94 lone 3 67 - 4 - HG3 LYS 58 - HB3 GLU 94 lone 3 54 - 5 - HB ILE 77 - HB3 GLU 94 lone 2 63 - 3 - Peak 9474 from cnoeabs.peaks (1.31, 2.14, 29.33 ppm; 4.32 A): 5 out of 24 assignments used, quality = 0.92: QB ALA 93 + HB3 GLU 94 OK 76 96 - 79 - 10095/3.0=28...(12) QB ALA 93 + HB3 GLU 54 OK 40 100 - 40 - 8518=8, 3.6/7183=6...(13) HG3 LYS 88 + HB3 GLU 94 OK 25 94 - 27 - 10116/3.0=6, 10113/3.0=6...(6) QB ALA 93 + HG12 ILE 90 OK 20 99 - 20 - 3.6/7183=5, 4.9/2592=4...(7) HB3 LYS 98 + HB3 GLU 94 OK 12 96 - 12 - 10113/3.0=2, 10116/3.0=2...(4) HG3 LYS 88 - HB3 GLU 54 lone 9 99 - 9 - 10081/3.0=2, ~10080=1 HG3 LYS 88 - HG12 ILE 90 lone 8 98 - 8 - 10076/3.2=1 HG2 ARG 66 - HB3 GLU 94 lone 7 84 - 9 - 10111/3.0=2, 10113/3.0=1...(4) HG2 ARG 66 - HG12 ILE 90 lone 7 88 - 8 - 3.8/1631=1 HB2 LYS 13 - HB3 GLU 94 lone 6 96 - 6 - 10113/3.0=1, 10111/3.0=1...(4) HB3 LYS 98 - HB3 GLU 54 lone 6 100 - 6 - HG LEU 83 - HB3 GLU 94 poor 6 54 - 11 - 10113/3.0=2, 10116/3.0=2...(6) HG2 ARG 66 - HB3 GLU 54 lone 5 91 - 6 - 3.8/1631=2 HB3 LYS 98 - HG12 ILE 90 lone 5 99 - 5 - HG2 LYS 58 - HB3 GLU 54 lone 5 75 - 6 - ~1622=2 HG2 LYS 58 - HB3 GLU 94 lone 4 69 - 6 - 10111/3.0=1 HB ILE 61 - HB3 GLU 94 lone 4 54 - 7 - 10111/3.0=1 HG LEU 83 - HG12 ILE 90 lone 4 57 - 7 - ~10574=1, ~10569=1 HG2 LYS 58 - HG12 ILE 90 lone 4 73 - 5 - HG LEU 83 - HB3 GLU 54 lone 3 59 - 5 - 10592/4.0=1 HB2 LYS 13 - HG12 ILE 90 lone 3 99 - 3 - HB2 LYS 13 - HB3 GLU 54 lone 2 100 - 2 - HB ILE 61 - HG12 ILE 90 lone 2 57 - 3 - HB ILE 61 - HB3 GLU 54 lone 1 59 - 2 - Peak 9475 from cnoeabs.peaks (0.99, 2.14, 29.33 ppm; 4.12 A): 4 out of 21 assignments used, quality = 0.91: QG2 THR 37 + HB3 GLU 54 OK 73 99 - 74 - 9189=27, 8264/3.0=21...(10) HG13 ILE 28 + HG12 ILE 90 OK 43 71 - 60 - 781/2.1=8, ~773=8...(32) QG1 VAL 25 + HB3 GLU 54 OK 30 99 - 31 - 8345/3.0=5, 8343/3.0=5...(10) QG2 THR 33 + HG12 ILE 90 OK 21 73 - 28 - 9104/2.1=5, ~9103=5...(11) QG2 THR 37 - HB3 GLU 94 OK 20 93 - 21 - 9189=6, 9189/3.0=4...(6) QG2 THR 37 - HG12 ILE 90 OK 18 97 - 19 - 9189=6, 9192/1.8=3...(5) HG13 ILE 28 - HB3 GLU 94 OK 16 67 - 24 - ~10115=4, ~10118=4...(7) QG2 THR 74 - HB3 GLU 54 OK 16 87 - 19 - 8339/3.0=4, 8345/3.0=2...(7) QG1 VAL 25 - HG12 ILE 90 OK 11 97 - 12 - 8340/1.8=1, 8952/3.0=1 QG2 THR 33 - HB3 GLU 54 poor 9 75 - 12 - 8345/3.0=3, 8343/3.0=3...(4) HG13 ILE 28 - HB3 GLU 54 poor 9 73 - 12 - 8339/3.0=2, 9949/3.0=1 HB2 LEU 15 - HB3 GLU 54 lone 6 79 - 8 - 8339/3.0=1, 9988/4.6=1 QG1 VAL 25 - HB3 GLU 94 lone 5 93 - 5 - QG2 THR 74 - HB3 GLU 94 lone 5 80 - 6 - 4.2/2608=1 QG2 THR 74 - HG12 ILE 90 lone 3 84 - 4 - QG1 VAL 14 - HB3 GLU 54 lone 3 61 - 5 - 8339/3.0=2 QG1 VAL 14 - HG12 ILE 90 lone 3 59 - 4 - QG2 THR 33 - HB3 GLU 94 lone 2 69 - 3 - HB2 LEU 15 - HG12 ILE 90 lone 2 76 - 3 - HB2 LEU 15 - HB3 GLU 94 lone 1 72 - 2 - QG1 VAL 14 - HB3 GLU 94 lone 1 55 - 2 - Peak 9483 from cnoeabs.peaks (6.98, 1.96, 29.33 ppm; 4.38 A): 5 out of 42 assignments used, quality = 0.92: H ALA 57 + HB2 GLU 54 OK 65 100 - 66 - 6730/3.0=27, ~1744=15...(10) HE21 GLN 72 + HB2 GLN 72 OK 49 51 - 97 - 4.5=89, ~7019=17...(14) HE21 GLN 72 + HB2 GLU 54 OK 27 85 - 32 - 1621/3.0=5, ~9454=4...(14) H ALA 57 + HB3 GLU 63 OK 25 96 - 26 - 6732/3.0=4, ~9672=4...(9) H LYS 58 + HB2 GLU 54 OK 21 81 - 26 - 1621/3.0=8, 3.7/8357=6...(5) HE21 GLN 72 - HB2 GLU 94 OK 15 65 - 23 - 9874/3.0=4, ~9876=3...(10) H ALA 57 - HB2 GLN 72 OK 13 66 - 19 - 6739/3.0=3, 2318/3.0=2...(10) HE21 GLN 72 - HG13 ILE 90 OK 12 84 - 15 - 9885/3.2=2, 5.4/9673=2...(6) HE21 GLN 72 - HB3 GLU 101 OK 12 82 - 15 - 5.4/9673=2, 6.8/2856=2...(8) HD22 ASN 108 - HB2 GLU 54 poor 9 82 - 11 - 1621/3.0=2, 9453/4.0=1, ~1614=1 H ALA 57 - HG13 ILE 90 lone 9 100 - 9 - 6730/1616=2, 2.9/8357=1 H LYS 58 - HB3 GLU 63 poor 8 74 - 11 - 3.7/8357=2, 3.6/9673=2 H ILE 61 - HB2 GLN 72 poor 8 64 - 12 - 9628/3.0=3, 2318/3.0=2...(4) H ILE 61 - HB2 GLU 54 lone 7 99 - 8 - 6709/4.6=2, 1621/3.0=1 H ALA 57 - HB2 GLU 94 lone 6 83 - 8 - 9535/3.9=2, 6730/1616=2 H ALA 57 - HB3 GLU 101 lone 6 99 - 6 - 6737/1.8=1 H ILE 61 - HB3 GLU 63 lone 6 94 - 7 - 9618/9657=2, 9628/8572=1 H LYS 58 - HG13 ILE 90 lone 4 80 - 5 - QE PHE 41 - HB2 GLU 54 lone 4 96 - 4 - H ILE 61 - HB2 GLU 94 lone 4 80 - 5 - 6799/3.0=1 H ILE 61 - HG13 ILE 90 lone 3 98 - 3 - HE21 GLN 72 - HB3 GLU 63 lone 3 79 - 3 - H ILE 61 - HB3 GLU 101 lone 2 97 - 2 - QE PHE 41 - HB3 GLU 63 lone 2 91 - 3 - ~9668=1 H LYS 58 - HB3 GLU 101 lone 2 77 - 3 - QE PHE 41 - HB2 GLN 72 lone 2 61 - 4 - QE PHE 41 - HB3 GLU 101 lone 2 94 - 2 - HD22 ASN 108 - HB2 GLU 94 lone 2 62 - 3 - HD2 HIS 7 - HB2 GLU 54 lone 2 84 - 2 - H LYS 58 - HB2 GLN 72 lone 2 47 - 4 - 6744/3.0=1 H LYS 58 - HB2 GLU 94 lone 2 60 - 3 - HD22 ASN 108 - HG13 ILE 90 lone 1 81 - 2 - HD22 ASN 108 - HB2 GLN 72 lone 1 48 - 3 - HD2 HIS 7 - HB2 GLN 72 lone 1 49 - 3 - HD22 ASN 108 - HB3 GLU 101 lone 1 79 - 2 - QE PHE 41 - HG13 ILE 90 lone 1 96 - 1 - HD2 HIS 7 - HB3 GLU 101 lone 1 81 - 1 - HD2 HIS 7 - HG13 ILE 90 lone 1 83 - 1 - QE PHE 41 - HB2 GLU 94 lone 1 76 - 1 - HD22 ASN 108 - HB3 GLU 63 lone 1 76 - 1 - HD2 HIS 7 - HB3 GLU 63 lone 1 78 - 1 - HD2 HIS 7 - HB2 GLU 94 lone 1 63 - 1 - Peak 9484 from cnoeabs.peaks (7.28, 2.14, 29.33 ppm; 4.94 A): 4 out of 45 assignments used, quality = 0.56: QD PHE 99 + HB3 GLU 54 OK 25 95 - 26 - 10729/3.0=3, 2.2/10885=3...(13) QE PHE 79 + HG12 ILE 90 OK 19 87 - 22 - 10509/2.1=10, ~10835=4...(5) HZ PHE 79 + HG12 ILE 90 OK 15 65 - 24 - ~10509=8, ~10509=7...(4) QD PHE 99 + HG12 ILE 90 OK 15 93 - 16 - 10914/2.1=7, 2.2/10885=2 QD PHE 99 - HB3 GLU 94 poor 10 89 - 11 - 2.2/10885=1, 10729/3.0=1 HE3 TRP 48 - HB3 GLU 54 lone 8 98 - 9 - 11078/4.6=2, 9327/3.0=1 HZ2 TRP 48 - HG12 ILE 90 poor 8 63 - 13 - 10685/2.1=3, ~9343=2...(4) QE PHE 10 - HG12 ILE 90 poor 8 67 - 11 - ~10685=2 HH2 TRP 42 - HG12 ILE 90 lone 7 98 - 8 - ~10686=2, 10685/2.1=2 HZ2 TRP 48 - HB3 GLU 54 poor 7 65 - 11 - ~9454=1, 2.5/8336=1...(5) QE PHE 104 - HG12 ILE 90 lone 7 80 - 9 - 10509/2.1=5 HE3 TRP 48 - HB3 GLU 94 lone 7 93 - 7 - 9297/3.0=2, 11077/4.2=1 HH2 TRP 60 - HG12 ILE 90 lone 6 81 - 8 - ~10686=3, 9609/3.2=1 HH2 TRP 42 - HB3 GLU 94 lone 5 95 - 5 - 5605/4.2=2 H PHE 99 - HB3 GLU 54 lone 5 82 - 6 - 6.5/10885=1 HE3 TRP 80 - HG12 ILE 90 lone 5 93 - 5 - 10685/2.1=2 QE PHE 10 - HB3 GLU 54 lone 5 70 - 7 - HZ PHE 10 - HG12 ILE 90 lone 5 63 - 8 - 10685/2.1=2 HE3 TRP 48 - HG12 ILE 90 lone 5 96 - 5 - QE PHE 104 - HB3 GLU 94 lone 5 75 - 6 - ~10860=1 HE3 TRP 60 - HB3 GLU 94 lone 4 90 - 5 - 10891/3.0=1 H ASN 20 - HG12 ILE 90 lone 4 80 - 5 - 10685/2.1=2 HE22 GLN 86 - HB3 GLU 94 lone 4 93 - 4 - HE22 GLN 86 - HB3 GLU 54 lone 4 98 - 4 - H PHE 99 - HB3 GLU 94 lone 4 75 - 5 - 4.2/9474=1 QE PHE 79 - HB3 GLU 94 lone 4 83 - 4 - H PHE 99 - HG12 ILE 90 lone 4 80 - 5 - HE3 TRP 60 - HG12 ILE 90 lone 4 93 - 4 - 10685/2.1=1 H ASN 20 - HB3 GLU 54 lone 3 82 - 4 - QE PHE 104 - HB3 GLU 54 lone 3 82 - 4 - QE PHE 79 - HB3 GLU 54 lone 3 90 - 3 - HE22 GLN 86 - HG12 ILE 90 lone 3 96 - 3 - HE3 TRP 80 - HB3 GLU 54 lone 3 95 - 3 - H ASN 20 - HB3 GLU 94 lone 3 75 - 4 - HE3 TRP 60 - HB3 GLU 54 lone 3 96 - 3 - HE3 TRP 80 - HB3 GLU 94 lone 3 89 - 3 - HH2 TRP 60 - HB3 GLU 94 lone 3 77 - 3 - QE PHE 10 - HB3 GLU 94 lone 3 63 - 4 - HZ2 TRP 48 - HB3 GLU 94 lone 2 59 - 4 - HH2 TRP 42 - HB3 GLU 54 lone 2 99 - 2 - HZ PHE 79 - HB3 GLU 94 lone 2 61 - 3 - HZ PHE 10 - HB3 GLU 94 lone 2 59 - 3 - HZ PHE 10 - HB3 GLU 54 lone 2 65 - 2 - HH2 TRP 60 - HB3 GLU 54 lone 1 84 - 2 - HZ PHE 79 - HB3 GLU 54 lone 1 68 - 2 - Peak 9486 from cnoeabs.peaks (8.35, 2.14, 29.33 ppm; 4.63 A): 0 out of 18 assignments used, low quality = 0.40: H ASP 53 - HB3 GLU 54 OK 14 61 - 22 - 4.6/6686=11, 6674/4.6=6...(4) H GLN 89 - HG12 ILE 90 OK 13 86 - 16 - 4.6/3556=7, 7578/1.8=2, ~3493=1 H ILE 77 - HB3 GLU 54 OK 11 100 - 11 - 7100/4.6=4, 4.7/6699=4 H ALA 73 - HB3 GLU 94 OK 10 63 - 16 - 7022/3.0=3, 7028/1.8=3...(4) H ALA 73 - HG12 ILE 90 poor 9 67 - 14 - 7028/3.0=2, 10492/3.2=1...(4) H ALA 73 - HB3 GLU 54 poor 9 70 - 13 - 6680/4.0=1, 7107/4.6=1...(5) H GLN 89 - HB3 GLU 94 poor 8 82 - 10 - 4.6/7612=3, 7578/1.8=1 H GLN 89 - HB3 GLU 54 lone 8 88 - 9 - 4.6/7612=2, 7578/1.8=1 H GLU 110 - HB3 GLU 54 lone 7 99 - 7 - 7107/4.6=1, 6680/4.0=1 H GLU 110 - HB3 GLU 94 lone 6 94 - 6 - H ASP 53 - HB3 GLU 94 lone 5 55 - 10 - 4.6/6686=5 H ASP 53 - HG12 ILE 90 lone 5 59 - 9 - 4.6/6686=3 H GLU 110 - HG12 ILE 90 lone 5 98 - 5 - H ILE 77 - HG12 ILE 90 lone 4 99 - 4 - H VAL 103 - HB3 GLU 54 lone 3 82 - 4 - H ILE 77 - HB3 GLU 94 lone 3 96 - 3 - H VAL 103 - HB3 GLU 94 lone 2 75 - 3 - H VAL 103 - HG12 ILE 90 lone 2 80 - 3 - Peak 9487 from cnoeabs.peaks (8.15, 0.43, 25.67 ppm; 3.70 A): 7 out of 14 assignments used, quality = 0.94: H LEU 70 + QD1 LEU 70 OK 66 70 - 94 - 4.4=60, 6950/2.1=33...(18) H LEU 70 + QD1 LEU 55 OK 58 90 - 65 - 6951=15, 4.4/8566=10...(20) H PHE 10 + QD1 LEU 70 OK 25 70 - 35 - 2230/2.1=5, 2222/2.1=5...(12) HE3 TRP 42 + QD1 LEU 70 OK 19 81 - 24 - 2230/2.1=4, 2222/2.1=3...(10) H PHE 10 + QD1 LEU 55 OK 17 90 - 19 - 4.0/9419=2, 2193/8451=1...(4) H PHE 79 + QD1 LEU 70 OK 11 83 - 14 - 2230/2.1=2, 2222/2.1=1...(6) H PHE 79 + QD1 LEU 55 OK 10 99 - 10 - 4.6/6706=3, 7119/4.5=1 HE3 TRP 42 - QD1 LEU 55 lone 8 98 - 8 - 10505/2.1=1 H VAL 6 - QD1 LEU 70 lone 4 82 - 4 - H VAL 6 - QD1 LEU 55 lone 3 99 - 3 - H LEU 109 - QD1 LEU 55 lone 2 85 - 3 - H HIS 111 - QD1 LEU 70 lone 2 76 - 2 - H HIS 111 - QD1 LEU 55 lone 1 95 - 2 - H LEU 109 - QD1 LEU 70 lone 1 66 - 2 - Peak 9488 from cnoeabs.peaks (7.82, 0.43, 25.67 ppm; 4.59 A): 2 out of 10 assignments used, quality = 0.95: H ARG 66 + QD1 LEU 55 OK 88 98 - 90 - 9702=22, 3.0/8421=19...(28) H ARG 66 + QD1 LEU 70 OK 60 81 - 75 - 9702=18, 3.0/8421=15...(22) H THR 37 - QD1 LEU 55 OK 35 100 - 35 - 4.1/8259=11, 6450/2.1=5...(10) HE22 GLN 49 - QD1 LEU 70 OK 17 80 - 21 - ~9842=3, 8319/10434=3...(10) HE22 GLN 49 - QD1 LEU 55 OK 17 98 - 17 - 2021/8421=2...(5) H THR 37 - QD1 LEU 70 OK 16 85 - 19 - 4.1/8259=3, 6449/2.1=1...(4) H ALA 47 - QD1 LEU 55 OK 15 61 - 24 - ~9293=6, ~8303=2...(7) HD22 ASN 71 - QD1 LEU 70 OK 13 59 - 22 - 5.7/6965=10, 8475/9753=3...(6) HD22 ASN 71 - QD1 LEU 55 OK 12 77 - 15 - 5.7/6965=6, 8475/9753=2...(4) H ALA 47 - QD1 LEU 70 OK 11 46 - 24 - 9263/4.4=3, ~2234=3...(9) Peak 9489 from cnoeabs.peaks (7.66, 0.43, 25.67 ppm; 4.44 A): 10 out of 22 assignments used, quality = 0.94: H VAL 69 + QD1 LEU 70 OK 44 65 - 68 - 4.0/8451=22, 4.7/6951=16...(12) H VAL 69 + QD1 LEU 55 OK 39 84 - 47 - 4.0/8451=11, 4.7/6951=9...(13) H GLU 54 + QD1 LEU 55 OK 32 92 - 35 - 4.6/6706=11, 6713/4.7=9...(6) H LEU 51 + QD1 LEU 70 OK 24 46 - 53 - ~9826=8, 4.6/10482=7...(16) H LYS 84 + QD1 LEU 55 OK 21 100 - 21 - 6696/4.5=3, 6713/4.7=3...(7) H LEU 51 + QD1 LEU 55 OK 21 61 - 34 - 2.9/9495=5, 4.6/10482=4...(13) H GLU 54 + QD1 LEU 70 OK 15 73 - 21 - 4.6/6706=6, 9471=3...(5) HE22 GLN 96 + QD1 LEU 55 OK 14 95 - 14 - 5.4/1658=3, 6713/4.7=2...(6) H LYS 84 + QD1 LEU 70 OK 14 85 - 16 - 6654/10482=2, 6941/4.4=1...(4) QD PHE 79 + QD1 LEU 70 OK 12 60 - 20 - 6941/4.4=4, ~9840=2...(8) H GLU 94 - QD1 LEU 55 lone 9 99 - 9 - 6696/4.5=3, 6713/4.7=2 QD PHE 79 - QD1 LEU 55 poor 9 79 - 11 - 10837/2.1=1, 4.6/9487=1 HE3 TRP 16 - QD1 LEU 70 lone 7 69 - 9 - 6941/4.4=1, 6.0/6163=1 HE3 TRP 16 - QD1 LEU 55 lone 6 88 - 7 - 6.0/6163=2 HD21 ASN 108 - QD1 LEU 55 lone 6 96 - 6 - 6713/4.7=2 H GLU 94 - QD1 LEU 70 lone 6 81 - 7 - 6941/4.4=1 HE22 GLN 96 - QD1 LEU 70 lone 3 76 - 4 - HE21 GLN 19 - QD1 LEU 55 lone 3 84 - 3 - HD21 ASN 20 - QD1 LEU 55 lone 2 88 - 3 - HD21 ASN 108 - QD1 LEU 70 lone 2 77 - 3 - HE21 GLN 19 - QD1 LEU 70 lone 1 65 - 2 - HD21 ASN 20 - QD1 LEU 70 lone 1 69 - 2 - Peak 9493 from cnoeabs.peaks (7.27, 0.33, 21.38 ppm; 4.54 A): 10 out of 22 assignments used, quality = 0.86: QE PHE 10 + QD2 LEU 55 OK 34 95 - 36 - 2.2/11042=7, 10793=5...(12) HH2 TRP 60 + QD2 LEU 55 OK 29 99 - 29 - 9610/8351=5, 9609/3.1=3...(11) QD PHE 99 + QG2 VAL 76 OK 19 37 - 51 - 10168=12, ~9922=8...(14) QD PHE 99 + QD2 LEU 55 OK 16 70 - 23 - 10168=3, 2.2/8353=3...(6) H PHE 99 + QD2 LEU 55 OK 16 99 - 16 - 3.3/9498=2, 4.5/10168=2...(5) H PHE 99 + QG2 VAL 76 OK 15 60 - 25 - 4.5/10168=8, 3.3/11115=4...(8) QE PHE 10 + QG2 VAL 76 OK 12 55 - 22 - 2.2/10792=5, 10793=3...(7) HZ PHE 79 + QG2 VAL 76 OK 12 54 - 23 - 3.8/10837=7, ~10507=4...(6) QE PHE 79 + QG2 VAL 76 OK 11 30 - 37 - 2.2/10837=8, ~8483=6...(9) HE3 TRP 48 + QD2 LEU 55 OK 10 100 - 10 - 11078/4.5=2, 6.0/1695=1 HE3 TRP 60 - QD2 LEU 55 poor 10 71 - 14 - 5.1/10780=3, 5.3/9600=2...(5) HE3 TRP 80 - QG2 VAL 76 poor 9 37 - 25 - 2.5/10783=6, 5.9/10003=6...(6) HH2 TRP 42 - QG2 VAL 76 poor 9 61 - 15 - 6.6/10714=3, 2.5/11257=2...(5) HE3 TRP 48 - QG2 VAL 76 poor 7 62 - 12 - ~10985=2, ~9923=2...(4) HE22 GLN 86 - QG2 VAL 76 poor 7 62 - 11 - 7517/2.1=3, ~7509=2, ~8482=1 HH2 TRP 42 - QD2 LEU 55 lone 6 99 - 6 - HE22 GLN 86 - QD2 LEU 55 lone 5 100 - 5 - 10030/3.9=1 HE3 TRP 80 - QD2 LEU 55 lone 5 70 - 7 - 5.9/10003=2, 4.2/9496=1 HZ PHE 79 - QD2 LEU 55 lone 5 94 - 5 - 3.8/10837=1 QE PHE 79 - QD2 LEU 55 lone 4 59 - 7 - 2.2/10837=1 HH2 TRP 60 - QG2 VAL 76 lone 4 61 - 6 - ~9915=1 HE3 TRP 60 - QG2 VAL 76 lone 2 38 - 5 - Peak 9494 from cnoeabs.peaks (7.00, 3.71, 57.04 ppm; 4.32 A): 5 out of 12 assignments used, quality = 0.92: H LYS 58 + HA LEU 55 OK 70 100 - 70 - 9561=24, 9577/3.6=15...(18) H ALA 57 + HA LEU 55 OK 53 82 - 64 - 6733/3.6=16, 6732=15...(10) H ILE 61 + HA LEU 55 OK 21 71 - 30 - 5.0/8380=10, 4.0/1659=6...(7) H LYS 58 + HA GLN 96 OK 20 88 - 23 - 9561=6, 4.5/6732=3...(7) H ALA 57 + HA GLN 96 OK 14 67 - 21 - 6732=5, 3.6/9527=3...(7) QD PHE 10 - HA LEU 55 poor 10 63 - 16 - 10792/3.9=4, 8724/3.0=2...(4) H ILE 61 - HA GLN 96 lone 4 57 - 7 - 5.0/8380=2, 4.0/9625=2 QE PHE 41 - HA LEU 55 lone 3 61 - 4 - 6727/3.6=1 HE21 GLN 81 - HA LEU 55 lone 3 92 - 3 - QD PHE 10 - HA GLN 96 lone 2 50 - 4 - HE21 GLN 81 - HA GLN 96 lone 2 77 - 2 - QE PHE 41 - HA GLN 96 lone 1 48 - 1 - Peak 9495 from cnoeabs.peaks (3.45, 0.43, 25.67 ppm; 3.56 A): 3 out of 12 assignments used, quality = 0.96: HA ARG 66 + QD1 LEU 55 OK 82 100 - 82 - 8421=23, 9496/2.1=12...(34) HA ARG 66 + QD1 LEU 70 OK 58 85 - 69 - 8421=18, 9826/2.1=9...(19) HA LEU 51 + QD1 LEU 70 OK 48 78 - 62 - ~9408=12, ~9407=12...(18) HA LEU 51 - QD1 LEU 55 OK 32 96 - 33 - 9496/2.1=4, 3.6/10482=4...(12) HA GLN 49 - QD1 LEU 70 OK 13 85 - 15 - 9826/2.1=3 HA GLN 49 - QD1 LEU 55 OK 12 100 - 12 - 9496/2.1=1 HA ALA 95 - QD1 LEU 55 lone 8 92 - 8 - 9496/2.1=1 HA ALA 95 - QD1 LEU 70 lone 7 73 - 9 - 9826/2.1=2 HB2 SER 38 - QD1 LEU 55 lone 6 70 - 9 - 9496/2.1=1, 1.8/1688=1 HB3 TRP 80 - QD1 LEU 55 lone 6 93 - 6 - 9496/2.1=1 HB3 TRP 80 - QD1 LEU 70 lone 5 74 - 6 - 9826/2.1=1 HB2 SER 38 - QD1 LEU 70 lone 2 52 - 4 - Peak 9496 from cnoeabs.peaks (3.46, 0.33, 21.38 ppm; 4.14 A): 4 out of 12 assignments used, quality = 0.93: HA ARG 66 + QD2 LEU 55 OK 87 100 - 87 - 8421/2.1=20, 8422=18...(34) HA LEU 51 + QD2 LEU 55 OK 32 99 - 33 - 9495/2.1=5, 3.9/8071=4...(12) HB3 TRP 80 + QG2 VAL 76 OK 15 57 - 26 - 3.6/10003=9, 3.0/11103=5...(7) HA GLN 49 + QD2 LEU 55 OK 11 100 - 11 - 9495/2.1=2, 6692/4.5=1 HA ARG 66 - QG2 VAL 76 poor 9 63 - 15 - 8422=2, 3.0/8418=1...(5) HA LEU 51 - QG2 VAL 76 poor 9 60 - 15 - 3.9/8071=2, 8317/4.2=1, ~8483=1 HB2 SER 38 - QD2 LEU 55 poor 9 77 - 11 - 1.8/1696=2, 9185/8258=2 HB3 TRP 80 - QD2 LEU 55 lone 9 96 - 9 - 3.6/10003=2 HA ALA 95 - QD2 LEU 55 lone 8 96 - 9 - 9495/2.1=1 HA ALA 95 - QG2 VAL 76 poor 7 56 - 12 - 2626/3.9=2, 3.6/2406=1...(4) HA GLN 49 - QG2 VAL 76 lone 4 63 - 7 - HB2 SER 38 - QG2 VAL 76 lone 2 41 - 4 - Peak 9498 from cnoeabs.peaks (3.00, 0.33, 21.38 ppm; 5.21 A): 6 out of 16 assignments used, quality = 0.91: HE3 LYS 58 + QD2 LEU 55 OK 76 99 - 76 - 1.8/9499=19, 3.0/1817=10...(25) HB2 PHE 99 + QG2 VAL 76 OK 22 47 - 46 - 2.7/10168=14, ~10917=7...(11) HB2 PHE 99 + QD2 LEU 55 OK 18 85 - 21 - 2.7/10168=4, ~11008=3...(7) HB2 TRP 60 + QD2 LEU 55 OK 17 77 - 23 - 4.3/6801=7, 3.9/10780=4...(6) HB3 ASN 68 + QD2 LEU 55 OK 15 99 - 15 - 8442/4.7=2, 3.5/8353=1 HB2 ASN 68 + QD2 LEU 55 OK 15 99 - 15 - 8442/4.7=2, 3.5/8353=1 HB3 PHE 41 - QD2 LEU 55 poor 9 73 - 13 - 4.6/9235=2, 9186/8258=2 HD3 ARG 44 - QD2 LEU 55 lone 6 84 - 7 - HD2 ARG 44 - QD2 LEU 55 lone 6 82 - 7 - HE3 LYS 58 - QG2 VAL 76 lone 5 61 - 8 - 1.8/9499=1 HB3 ASN 68 - QG2 VAL 76 lone 4 61 - 7 - HB2 ASN 68 - QG2 VAL 76 lone 4 61 - 7 - HB3 PHE 41 - QG2 VAL 76 lone 4 39 - 9 - 4.6/9235=3, ~9918=1 HB2 TRP 60 - QG2 VAL 76 lone 3 41 - 6 - 10859/10863=1 HD3 ARG 44 - QG2 VAL 76 lone 1 46 - 3 - HD2 ARG 44 - QG2 VAL 76 lone 1 45 - 3 - Peak 9499 from cnoeabs.peaks (2.86, 0.33, 21.38 ppm; 4.74 A): 5 out of 12 assignments used, quality = 0.84: HE2 LYS 58 + QD2 LEU 55 OK 68 100 - 68 - 1.8/9498=12, 3.0/1817=9...(25) HE2 LYS 88 + QD2 LEU 55 OK 20 93 - 21 - 4.8/8150=2, ~11010=2...(6) HE3 LYS 88 + QD2 LEU 55 OK 18 88 - 20 - 4.8/8150=2, ~11010=2...(6) HB2 ASN 78 + QD2 LEU 55 OK 16 95 - 16 - 4.1/1695=5, 2478/4.5=4...(5) HB2 ASN 78 + QG2 VAL 76 OK 14 55 - 26 - 9990/2.1=5, ~9991=4...(9) HE2 LYS 88 - QG2 VAL 76 poor 6 54 - 12 - ~9957=2, 10089/2.1=1...(5) HE3 LYS 88 - QG2 VAL 76 poor 6 49 - 12 - ~9957=2, 10089/2.1=1...(5) HE2 LYS 58 - QG2 VAL 76 lone 4 63 - 6 - HB3 ASN 108 - QD2 LEU 55 lone 3 71 - 4 - HB2 ASN 85 - QD2 LEU 55 lone 2 59 - 3 - HB3 ASN 108 - QG2 VAL 76 lone 2 38 - 4 - 4.2/10505=1 HB2 ASN 85 - QG2 VAL 76 lone 1 30 - 3 - Peak 9502 from cnoeabs.peaks (3.15, 0.42, 25.38 ppm; 3.42 A): 4 out of 18 assignments used, quality = 0.95: HA LYS 52 + QD1 LEU 70 OK 86 100 - 86 - 8330/2.1=32, 9412=24...(23) HA LYS 52 + QD1 LEU 55 OK 49 85 - 58 - 9412=15, 3.0/10431=7...(17) HB3 TRP 42 + QD1 LEU 70 OK 13 96 - 14 - 8464/2.1=3, ~8464=2...(4) HB2 TRP 42 + QD1 LEU 70 OK 13 96 - 14 - 8464/2.1=3, ~8464=2...(4) HB3 PHE 99 - QD1 LEU 70 poor 10 70 - 14 - 8464/2.1=2, 2.7/10480=2...(4) HB2 TRP 16 - QD1 LEU 70 lone 8 95 - 8 - 8464/2.1=2 HB3 TRP 42 - QD1 LEU 55 poor 8 77 - 10 - 9239/2.1=1, 6711/4.7=1, ~9239=1 HB2 TRP 42 - QD1 LEU 55 poor 8 77 - 10 - 9239/2.1=1, 6711/4.7=1, ~9239=1 HB3 ASP 46 - QD1 LEU 70 lone 7 97 - 8 - 8464/2.1=2 HB3 PHE 99 - QD1 LEU 55 poor 6 52 - 12 - ~10168=1, 2.7/10480=1...(5) HB2 TRP 16 - QD1 LEU 55 lone 5 76 - 6 - 4.0/6163=2 HB3 ASP 46 - QD1 LEU 55 lone 4 79 - 5 - HB2 HIS 59 - QD1 LEU 70 lone 2 82 - 3 - HB3 HIS 59 - QD1 LEU 70 lone 2 79 - 3 - HB2 HIS 59 - QD1 LEU 55 lone 1 64 - 2 - HB3 HIS 59 - QD1 LEU 55 lone 1 60 - 2 - HB3 ASN 85 - QD1 LEU 70 lone 1 70 - 1 - HB3 ASN 85 - QD1 LEU 55 lone 1 52 - 2 - Peak 9503 from cnoeabs.peaks (2.92, 0.42, 25.38 ppm; 4.54 A): 6 out of 24 assignments used, quality = 1.00: HE2 LYS 52 + QD1 LEU 70 OK 80 88 - 90 - 3.0/8333=20, ~9415=19...(23) HD3 ARG 66 + QD1 LEU 55 OK 73 76 - 95 - 9718=22, 1.8/9715=21...(48) HD3 ARG 66 + QD1 LEU 70 OK 72 95 - 77 - 9718=16, 1.8/9715=16...(22) HE3 LYS 31 + QD1 LEU 70 OK 48 93 - 52 - 9417/2.1=7, ~9417=6...(22) HE2 LYS 31 + QD1 LEU 70 OK 48 93 - 52 - 9417/2.1=7, ~9417=6...(22) HE2 LYS 52 + QD1 LEU 55 OK 47 69 - 68 - 3.0/8333=12...(20) HB2 ASN 71 - QD1 LEU 70 OK 20 88 - 23 - 2256/4.9=15, 9855/9753=2 HE3 LYS 31 - QD1 LEU 55 OK 13 74 - 17 - 1.8/9442=2, 9442=2, 9417/2243=1 HE2 LYS 31 - QD1 LEU 55 OK 13 74 - 17 - 1.8/9442=2, 9442=2, 9417/2243=1 HB2 ASN 71 - QD1 LEU 55 OK 10 69 - 15 - 4.1/6965=9, 9855/9753=2 HB3 ASN 78 - QD1 LEU 55 OK 10 74 - 13 - 4.1/6706=4, ~9499=3, 2486/4.5=3 HB3 ASN 78 - QD1 LEU 70 lone 8 93 - 8 - 4.1/6706=2, 4.6/2238=1 HE3 LYS 88 - QD1 LEU 55 poor 7 46 - 16 - ~9499=3, ~11010=2...(4) HB2 PHE 104 - QD1 LEU 70 lone 5 99 - 5 - HB3 PHE 104 - QD1 LEU 70 lone 5 98 - 5 - HB3 ASP 82 - QD1 LEU 55 lone 5 75 - 6 - HE3 LYS 88 - QD1 LEU 70 lone 4 61 - 7 - HB2 PHE 104 - QD1 LEU 55 lone 4 81 - 5 - HB3 PHE 104 - QD1 LEU 55 lone 4 80 - 5 - HB3 ASP 82 - QD1 LEU 70 lone 3 94 - 3 - HB2 ASN 85 - QD1 LEU 70 lone 3 90 - 3 - HB2 ASN 85 - QD1 LEU 55 lone 2 70 - 3 - HB3 HIS 111 - QD1 LEU 70 lone 1 84 - 1 - HB3 HIS 111 - QD1 LEU 55 lone 1 65 - 1 - Peak 9504 from cnoeabs.peaks (2.80, 0.42, 25.38 ppm; 4.24 A): 5 out of 16 assignments used, quality = 1.00: HE3 LYS 52 + QD1 LEU 70 OK 89 100 - 89 - 3.0/8333=18, ~9415=16...(31) HD2 ARG 66 + QD1 LEU 55 OK 79 84 - 94 - 9715=24, 2.8/9710=19...(48) HD2 ARG 66 + QD1 LEU 70 OK 74 100 - 74 - 9715=18, 1.8/9718=14...(25) HE3 LYS 52 + QD1 LEU 55 OK 55 85 - 65 - 3.0/8333=11...(21) HB2 TRP 48 + QD1 LEU 70 OK 53 96 - 56 - ~9328=16, 5.3/9846=11...(11) HB2 PHE 10 - QD1 LEU 70 OK 37 92 - 40 - 9418/2.1=7, 9419=5...(16) HB2 PHE 10 - QD1 LEU 55 OK 28 73 - 38 - 9419=4, ~11042=4...(13) HB2 TRP 48 - QD1 LEU 55 OK 19 77 - 25 - 5.3/9846=6, 6.5/9330=3...(9) HE3 LYS 84 - QD1 LEU 70 OK 17 100 - 17 - 9418/2.1=4, 9419=2...(4) HE3 LYS 84 - QD1 LEU 55 poor 9 85 - 11 - 9419=1 HB2 ASN 108 - QD1 LEU 70 lone 6 90 - 6 - HG2 GLN 81 - QD1 LEU 70 lone 5 91 - 5 - HB3 ASN 108 - QD1 LEU 70 lone 4 79 - 6 - HB2 ASN 108 - QD1 LEU 55 lone 4 70 - 6 - HB3 ASN 108 - QD1 LEU 55 lone 3 60 - 5 - HG2 GLN 81 - QD1 LEU 55 lone 3 72 - 4 - Peak 9506 from cnoeabs.peaks (0.08, 3.71, 57.04 ppm; 5.80 A): 3 out of 4 assignments used, quality = 0.88: QD1 ILE 61 + HA LEU 55 OK 77 91 - 85 - 8351/3.9=30, 8380=21...(27) QD1 LEU 15 + HA LEU 55 OK 37 61 - 60 - 8351/3.9=14, 2.1/1658=8...(17) QD1 ILE 61 + HA GLN 96 OK 19 75 - 26 - 8380=5, 3.3/9625=3...(9) QD1 LEU 15 - HA GLN 96 lone 4 48 - 9 - Peak 9508 from cnoeabs.peaks (1.14, 0.33, 21.38 ppm; 3.71 A): 3 out of 22 assignments used, quality = 0.98: HG3 ARG 66 + QD2 LEU 55 OK 89 100 - 89 - 9712/2.1=17, 9713=16...(46) QD1 LEU 36 + QD2 LEU 55 OK 70 97 - 72 - 8250=15, 2.1/8248=14...(38) HD3 LYS 52 + QD2 LEU 55 OK 50 90 - 56 - 8333/2.1=11, ~10434=6...(21) HG LEU 51 - QD2 LEU 55 OK 32 85 - 37 - 2.1/8071=6, 10429/2.1=5...(16) HB VAL 14 - QG2 VAL 76 OK 26 58 - 45 - 2.1/10854=11...(11) HB2 LEU 51 - QD2 LEU 55 OK 26 73 - 35 - 3.1/8071=4, 3.0/9496=4...(16) HG3 LYS 13 - QD2 LEU 55 OK 18 98 - 18 - 5.0/1702=1, 8803/3.1=1 HG2 LYS 13 - QD2 LEU 55 OK 18 98 - 18 - 5.0/1702=1, 8803/3.1=1 HB2 LYS 98 - QD2 LEU 55 OK 18 99 - 18 - 10152/9496=1, 4.2/9493=1 HD3 LYS 98 - QD2 LEU 55 OK 16 90 - 18 - 9713=2, 9712/2.1=2...(4) HD3 LYS 52 - QG2 VAL 76 OK 15 51 - 31 - 10930/2.1=6, ~10929=3...(15) HB VAL 14 - QD2 LEU 55 OK 14 98 - 14 - ~10852=2, 2.1/8947=2...(4) HB2 LYS 98 - QG2 VAL 76 OK 12 60 - 21 - 10930/2.1=3, 3.0/8505=3...(7) QD1 LEU 36 - QG2 VAL 76 OK 10 58 - 17 - 10930/2.1=3, 2.1/8248=2...(4) HG3 ARG 66 - QG2 VAL 76 poor 9 63 - 14 - 9713=2, 10930/2.1=2...(4) HD3 LYS 98 - QG2 VAL 76 poor 9 51 - 17 - 3.0/8505=3, 10930/2.1=2...(6) HG LEU 51 - QG2 VAL 76 poor 8 47 - 17 - 2.1/8071=2, 10930/2.1=2...(6) HB2 LEU 51 - QG2 VAL 76 poor 6 39 - 15 - 3.1/8071=2, 10930/2.1=2...(5) HG2 LYS 13 - QG2 VAL 76 lone 5 58 - 9 - 10930/2.1=2, ~10930=1 HG3 LYS 13 - QG2 VAL 76 lone 5 58 - 9 - 10930/2.1=2, ~10930=1 QG2 THR 5 - QD2 LEU 55 lone 1 100 - 1 - QG2 THR 5 - QG2 VAL 76 lone 1 63 - 2 - Peak 9509 from cnoeabs.peaks (0.97, 0.33, 21.38 ppm; 2.98 A): 10 out of 16 assignments used, quality = 0.94: QG1 VAL 76 + QG2 VAL 76 OK 46 46 - 100 - 2.1=100 QG1 VAL 25 + QD2 LEU 55 OK 32 99 - 32 - 8947=7, 2.1/8071=5...(9) HB2 LEU 15 + QD2 LEU 55 OK 31 99 - 31 - 3.1/8351=6, 3.1/1700=4...(13) HG3 LYS 52 + QD2 LEU 55 OK 29 82 - 36 - 10433/2.1=5, ~10432=4...(11) QG2 THR 37 + QD2 LEU 55 OK 27 77 - 36 - 8258=15, 8259/2.1=6...(6) QG2 THR 74 + QG2 VAL 76 OK 20 62 - 32 - 2415=4, 3.2/2393=3...(14) QG1 VAL 14 + QG2 VAL 76 OK 19 54 - 36 - 2.1/10854=8, ~8091=4...(13) HG13 ILE 28 + QD2 LEU 55 OK 15 98 - 15 - 777/3.1=1, 778/3.1=1 HG3 LYS 52 + QG2 VAL 76 OK 10 45 - 23 - ~10929=2, 2404/2.1=2...(8) QG1 VAL 14 + QD2 LEU 55 OK 10 93 - 11 - 8947=1, ~10852=1 QG1 VAL 76 - QD2 LEU 55 poor 10 84 - 12 - 2.1/2403=1, 2415=1 QG1 VAL 25 - QG2 VAL 76 poor 9 61 - 14 - 8947=2, 2.1/8071=2, 2.1/8150=1 HG13 ILE 28 - QG2 VAL 76 poor 9 58 - 15 - ~8500=3, 3.2/8141=2...(5) HB2 LEU 15 - QG2 VAL 76 poor 7 60 - 11 - QG2 THR 74 - QD2 LEU 55 lone 5 100 - 5 - QG2 THR 37 - QG2 VAL 76 lone 2 41 - 4 - 8258=1 Peak 9510 from cnoeabs.peaks (0.83, 0.33, 21.38 ppm; 2.85 A): 11 out of 34 assignments used, quality = 0.92: HG LEU 15 + QD2 LEU 55 OK 32 99 - 32 - 2.1/8351=7, 2.1/1700=5...(13) QD1 LEU 12 + QG2 VAL 76 OK 28 58 - 48 - 2.1/8072=14, 8071=11...(15) QG2 VAL 25 + QD2 LEU 55 OK 28 97 - 29 - 8071=7, 2.1/8947=6...(8) QD1 LEU 51 + QD2 LEU 55 OK 23 87 - 26 - 8071=6, ~8324=2...(10) QD1 ILE 67 + QD2 LEU 55 OK 22 73 - 30 - 8429/2.1=6, ~9754=3...(8) QG2 VAL 102 + QG2 VAL 76 OK 21 62 - 34 - 10211=13, 2.1/8505=8...(7) QG2 ILE 23 + QD2 LEU 55 OK 21 77 - 27 - 3.2/1685=2, 2.1/1699=2...(11) HG2 LYS 52 + QD2 LEU 55 OK 16 57 - 28 - 10432/2.1=4, ~10433=4...(9) QG2 ILE 11 + QD2 LEU 55 OK 13 94 - 14 - 8471/2.1=1 QD1 LEU 12 + QD2 LEU 55 OK 13 98 - 13 - 8071=3, 2.1/8072=2...(4) QD2 LEU 17 + QG2 VAL 76 OK 10 60 - 17 - 10211=5, 10212/8072=2 QD1 LEU 17 - QG2 VAL 76 poor 9 63 - 14 - 2.1/10211=4, 390/2.1=2 QG2 VAL 25 - QG2 VAL 76 poor 7 58 - 11 - 8071=2, 2.1/8947=2 QD2 LEU 17 - QD2 LEU 55 lone 6 99 - 6 - 10211=1 HD2 LYS 98 - QD2 LEU 55 lone 6 70 - 8 - QD1 LEU 51 - QG2 VAL 76 poor 6 48 - 12 - 8071=3, ~10911=1, ~9951=1 QD1 LEU 17 - QD2 LEU 55 lone 6 100 - 6 - QG2 VAL 102 - QD2 LEU 55 lone 6 100 - 5 - 10211=2 HG LEU 15 - QG2 VAL 76 lone 5 61 - 9 - 2.1/8351=1, 390/2.1=1 HG2 LYS 52 - QG2 VAL 76 poor 5 29 - 16 - 10929/2.1=2, ~2404=2...(6) QD1 LEU 109 - QD2 LEU 55 lone 4 99 - 4 - HB2 LYS 84 - QG2 VAL 76 lone 4 62 - 6 - QG2 ILE 11 - QG2 VAL 76 lone 4 54 - 7 - 8055/2.1=2 QD1 LEU 109 - QG2 VAL 76 lone 3 61 - 5 - 3042/4.2=1 HD2 LYS 98 - QG2 VAL 76 lone 3 37 - 8 - 3.0/8505=2 HB2 LYS 84 - QD2 LEU 55 lone 2 100 - 2 - QG2 ILE 23 - QG2 VAL 76 lone 2 41 - 5 - 8141=1 QG2 VAL 6 - QD2 LEU 55 lone 2 100 - 2 - QG1 VAL 6 - QD2 LEU 55 lone 2 99 - 2 - QG1 VAL 103 - QD2 LEU 55 lone 2 61 - 3 - QD1 ILE 67 - QG2 VAL 76 lone 1 39 - 3 - QG1 VAL 103 - QG2 VAL 76 lone 1 32 - 3 - QG2 VAL 6 - QG2 VAL 76 lone 1 62 - 1 - QG1 VAL 6 - QG2 VAL 76 lone 1 60 - 1 - Peak 9511 from cnoeabs.peaks (0.11, 0.43, 25.67 ppm; 4.48 A): 3 out of 6 assignments used, quality = 0.95: QD1 ILE 61 + QD1 LEU 55 OK 80 100 - 81 - 8351/2.1=22, 8380/3.9=14...(24) QD1 LEU 15 + QD1 LEU 55 OK 63 99 - 64 - 8351/2.1=10, 402=8...(20) QB ALA 22 + QD1 LEU 55 OK 36 92 - 39 - 8125=9, ~8909=5...(12) QD1 LEU 15 - QD1 LEU 70 OK 30 81 - 37 - ~2236=4, ~2228=4, 402=3...(14) QD1 ILE 61 - QD1 LEU 70 OK 19 84 - 23 - 8351/1700=3, 2.1/11009=2...(8) QB ALA 22 - QD1 LEU 70 lone 7 73 - 10 - 8125=2 Peak 9515 from cnoeabs.peaks (0.94, 2.38, 37.44 ppm; 4.96 A): 7 out of 8 assignments used, quality = 0.81: QG2 ILE 67 + HG2 GLU 56 OK 42 57 - 73 - 3.1/9516=13, 4.0/1726=12...(22) QG1 VAL 76 + HG2 GLU 56 OK 26 100 - 26 - 9930=3, 3.2/1727=3...(12) HG3 LYS 52 + HG2 GLU 56 OK 21 100 - 22 - 1.8/9516=5, 3.8/9521=4...(7) QG2 THR 74 + HG2 GLU 56 OK 16 90 - 18 - 2.1/9929=3, 9930=2...(6) HB2 LEU 15 + HG2 GLU 56 OK 15 95 - 16 - 3.1/9517=7, ~9520=4 HG13 ILE 28 + HG2 GLU 56 OK 12 97 - 12 - 3.2/9516=2, 4.8/1726=2...(4) QG1 VAL 14 + HG2 GLU 56 OK 10 99 - 10 - 4.0/1726=3, 358/5.2=2, ~8091=1 QG1 VAL 25 - HG2 GLU 56 lone 3 68 - 5 - Peak 9516 from cnoeabs.peaks (0.79, 2.38, 37.44 ppm; 4.64 A): 5 out of 12 assignments used, quality = 0.87: QD1 ILE 67 + HG2 GLU 56 OK 65 97 - 67 - 2134/3.0=10, 2133/4.0=10...(18) HB3 LEU 55 + HG2 GLU 56 OK 37 94 - 39 - 4.6/6725=15, 3.1/9517=12...(8) HG2 LYS 52 + HG2 GLU 56 OK 22 100 - 22 - 1.8/9515=5, 3.8/9521=4...(8) QG2 ILE 28 + HG2 GLU 56 OK 13 100 - 13 - 3.2/9515=2, 4.0/1726=2...(4) QG2 VAL 69 + HG2 GLU 56 OK 12 99 - 12 - ~9814=2, 8450/9517=2, 6718/5.2=1 QD1 ILE 11 - HG2 GLU 56 lone 9 91 - 10 - 8743/5.2=1, 8058/4.0=1 QD2 LEU 36 - HG2 GLU 56 lone 8 100 - 8 - 6718/5.2=1, 9717/9522=1 QG2 ILE 23 - HG2 GLU 56 lone 5 96 - 5 - QD1 ILE 23 - HG2 GLU 56 lone 5 71 - 7 - 8743/5.2=1 QG1 VAL 29 - HG2 GLU 56 lone 4 68 - 6 - QG2 ILE 90 - HG2 GLU 56 lone 3 100 - 3 - QD2 LEU 109 - HG2 GLU 56 lone 1 71 - 2 - Peak 9517 from cnoeabs.peaks (0.43, 2.38, 37.44 ppm; 5.10 A): 3 out of 3 assignments used, quality = 0.79: QD1 LEU 55 + HG2 GLU 56 OK 51 100 - 51 - 4.7/6725=17, 9520/1.8=16...(11) QD1 LEU 70 + HG2 GLU 56 OK 42 100 - 43 - 9520/1.8=13, 6720/5.2=8...(13) QD2 LEU 15 + HG2 GLU 56 OK 25 97 - 26 - 9520/1.8=8, 6720/5.2=5...(7) Peak 9520 from cnoeabs.peaks (0.43, 1.90, 37.44 ppm; 5.37 A): 3 out of 3 assignments used, quality = 0.78: QD1 LEU 55 + HG3 GLU 56 OK 51 100 - 51 - 9517/1.8=19, 4.7/1733=18...(11) QD1 LEU 70 + HG3 GLU 56 OK 42 100 - 42 - 9517/1.8=16, 6720/5.2=9...(11) QD2 LEU 15 + HG3 GLU 56 OK 24 97 - 24 - 9517/1.8=9, 6720/5.2=5...(7) Peak 9521 from cnoeabs.peaks (2.79, 2.38, 37.44 ppm; 4.47 A): 5 out of 8 assignments used, quality = 0.85: HD2 ARG 66 + HG2 GLU 56 OK 72 100 - 72 - 1.8/9522=25, 9523/1.8=17...(11) HE3 LYS 52 + HG2 GLU 56 OK 19 99 - 19 - 3.8/9515=3, 1.8/9522=3...(7) HB2 ASN 108 + HG2 GLU 56 OK 14 95 - 15 - 9523/1.8=3, 9525/4.0=2...(5) HG2 GLN 81 + HG2 GLU 56 OK 13 96 - 13 - 9523/1.8=3, 9525/4.0=2...(4) HB2 TRP 48 + HG2 GLU 56 OK 11 99 - 11 - 9525/4.0=3, 9523/1.8=3 HB3 ASN 108 - HG2 GLU 56 poor 9 70 - 13 - 9523/1.8=3, ~9523=2...(5) HB2 PHE 10 - HG2 GLU 56 lone 5 85 - 6 - 9523/1.8=1 HE3 LYS 84 - HG2 GLU 56 lone 4 100 - 4 - Peak 9522 from cnoeabs.peaks (2.91, 2.38, 37.44 ppm; 4.10 A): 2 out of 12 assignments used, quality = 0.69: HD3 ARG 66 + HG2 GLU 56 OK 65 100 - 65 - 1.8/9521=16, 9721=16...(10) HE3 LYS 88 + HG2 GLU 56 OK 11 87 - 12 - 9524/1.8=3, ~9524=3...(4) HE2 LYS 88 - HG2 GLU 56 poor 10 81 - 12 - 9524/1.8=3, ~9524=3...(5) HE2 LYS 52 - HG2 GLU 56 poor 9 63 - 14 - 1.8/9521=4, 3.8/9515=3...(4) HB3 ASN 78 - HG2 GLU 56 lone 4 100 - 4 - 9526/4.0=1, 9524/1.8=1 HB2 ASN 85 - HG2 GLU 56 lone 3 99 - 2 - HE3 LYS 31 - HG2 GLU 56 lone 2 71 - 2 - HE2 LYS 31 - HG2 GLU 56 lone 2 71 - 2 - HB2 PHE 104 - HG2 GLU 56 lone 2 85 - 2 - HB3 PHE 104 - HG2 GLU 56 lone 1 82 - 2 - HB3 ASP 82 - HG2 GLU 56 lone 1 73 - 2 - HB2 ASN 71 - HG2 GLU 56 lone 1 63 - 1 - Peak 9523 from cnoeabs.peaks (2.80, 1.90, 37.44 ppm; 4.93 A): 6 out of 8 assignments used, quality = 0.91: HD2 ARG 66 + HG3 GLU 56 OK 81 100 - 81 - 1.8/9524=24, 9521/1.8=22...(13) HE3 LYS 52 + HG3 GLU 56 OK 16 100 - 16 - 9521/1.8=6, ~9522=3...(6) HB2 ASN 108 + HG3 GLU 56 OK 15 87 - 17 - 9521/1.8=4, 3.5/1739=3...(7) HB3 ASN 108 + HG3 GLU 56 OK 13 82 - 16 - ~9521=3, 3.5/1739=3...(7) HG2 GLN 81 + HG3 GLU 56 OK 12 88 - 14 - 9521/1.8=4, 9525/4.0=2...(4) HB2 TRP 48 + HG3 GLU 56 OK 12 94 - 12 - 9525/4.0=4, 9521/1.8=3 HB2 PHE 10 - HG3 GLU 56 lone 5 94 - 6 - 9521/1.8=1 HE3 LYS 84 - HG3 GLU 56 lone 4 100 - 4 - 9521/1.8=1 Peak 9524 from cnoeabs.peaks (2.90, 1.90, 37.44 ppm; 4.85 A): 4 out of 8 assignments used, quality = 0.87: HD3 ARG 66 + HG3 GLU 56 OK 79 99 - 79 - 9522/1.8=27, 1.8/9523=20...(13) HE3 LYS 88 + HG3 GLU 56 OK 16 98 - 17 - 9522/1.8=5, ~9522=3...(5) HE2 LYS 88 + HG3 GLU 56 OK 16 95 - 16 - 9522/1.8=4, ~9522=4...(5) HE2 LYS 58 + HG3 GLU 56 OK 13 71 - 19 - 6.1/9529=6, 9526/4.0=4...(4) HB3 ASN 78 - HG3 GLU 56 lone 5 100 - 5 - 9522/1.8=2, 9526/4.0=2 HB2 ASN 85 - HG3 GLU 56 lone 4 100 - 4 - 9522/1.8=1 HB2 PHE 104 - HG3 GLU 56 lone 2 65 - 3 - HB3 PHE 104 - HG3 GLU 56 lone 2 61 - 3 - Peak 9525 from cnoeabs.peaks (2.79, 3.54, 58.74 ppm; 4.20 A): 3 out of 8 assignments used, quality = 0.75: HD2 ARG 66 + HA GLU 56 OK 68 100 - 68 - 1.8/9526=22, 9726=11...(15) HB2 TRP 48 + HA GLU 56 OK 13 99 - 13 - 9521/4.0=2, 8622=2...(5) HB2 ASN 108 + HA GLU 56 OK 11 97 - 11 - 9521/4.0=2, 3.5/1709=2 HE3 LYS 52 - HA GLU 56 lone 9 98 - 9 - 9521/4.0=3, 9523/4.0=2 HG2 GLN 81 - HA GLU 56 lone 9 98 - 9 - 9521/4.0=2, 9523/4.0=2 HB3 ASN 108 - HA GLU 56 lone 6 63 - 10 - 3.5/1709=2, 9523/4.0=2 HB2 PHE 10 - HA GLU 56 lone 4 81 - 4 - HE3 LYS 84 - HA GLU 56 lone 3 100 - 3 - Peak 9526 from cnoeabs.peaks (2.89, 3.54, 58.74 ppm; 4.33 A): 4 out of 6 assignments used, quality = 0.80: HD3 ARG 66 + HA GLU 56 OK 70 98 - 71 - 1.8/9525=22, 9522/4.0=14...(15) HE2 LYS 58 + HA GLU 56 OK 15 81 - 18 - 7.0/9560=4, 1826/3.6=2...(8) HE3 LYS 88 + HA GLU 56 OK 12 99 - 12 - 9524/4.0=3, 9522/4.0=2...(4) HE2 LYS 88 + HA GLU 56 OK 11 98 - 11 - 9524/4.0=3, 9522/4.0=2...(4) HB3 ASN 78 - HA GLU 56 lone 7 99 - 7 - 4.1/7106=1, 4.6/7135=1 HB2 ASN 85 - HA GLU 56 lone 4 99 - 3 - Peak 9527 from cnoeabs.peaks (3.68, 3.54, 58.74 ppm; 4.08 A): 5 out of 12 assignments used, quality = 0.66: HA LEU 55 + HA GLU 56 OK 32 87 - 37 - 6732/3.6=8, ~6715=7...(12) HD2 PRO 35 + HA GLU 56 OK 19 98 - 19 - 6716/3.0=3, 6732/3.6=2...(7) HA GLU 63 + HA GLU 56 OK 16 99 - 16 - 10457/3.0=5, 6732/3.6=3...(6) HA GLN 96 + HA GLU 56 OK 14 98 - 15 - 6716/3.0=3, 6732/3.6=3...(4) HA GLN 50 + HA GLU 56 OK 13 96 - 14 - 6716/3.0=2, 6732/3.6=2...(4) HA LEU 83 - HA GLU 56 lone 8 100 - 8 - 6732/3.6=2, 6716/3.0=2 HB3 PHE 79 - HA GLU 56 lone 7 95 - 8 - 2510=1, 1.8/2501=1, 4.1/7135=1 HB3 SER 9 - HA GLU 56 lone 4 68 - 5 - HB2 SER 9 - HA GLU 56 lone 3 63 - 5 - HB3 SER 38 - HA GLU 56 lone 3 95 - 3 - HB3 SER 34 - HA GLU 56 lone 3 75 - 4 - HA2 GLY 97 - HA GLU 56 lone 2 94 - 2 - Peak 9528 from cnoeabs.peaks (4.10, 2.38, 37.44 ppm; 5.02 A): 5 out of 5 assignments used, quality = 0.91: HA LYS 58 + HG2 GLU 56 OK 56 100 - 57 - 9529/1.8=15, 1718/3.0=13...(9) HA GLU 110 + HG2 GLU 56 OK 53 88 - 60 - 9529/1.8=14, 1718/3.0=12...(14) HA ASP 53 + HG2 GLU 56 OK 42 100 - 42 - 9529/1.8=11, 1599/5.2=10...(8) HA VAL 6 + HG2 GLU 56 OK 12 100 - 12 - 9529/1.8=3, 1718/3.0=3...(4) HB THR 8 + HG2 GLU 56 OK 10 90 - 11 - 9529/1.8=3, 1718/3.0=2...(4) Peak 9529 from cnoeabs.peaks (4.10, 1.90, 37.44 ppm; 4.53 A): 4 out of 5 assignments used, quality = 0.86: HA LYS 58 + HG3 GLU 56 OK 51 99 - 52 - 1718/3.0=11, 1710/3.0=11...(11) HA GLU 110 + HG3 GLU 56 OK 48 81 - 60 - 1718/3.0=10, 1710/3.0=10...(19) HA ASP 53 + HG3 GLU 56 OK 38 100 - 39 - 1599/5.2=9, 1718/3.0=8...(8) HA VAL 6 + HG3 GLU 56 OK 11 100 - 10 - 9528/1.8=2, 1718/3.0=2...(4) HB THR 8 - HG3 GLU 56 lone 9 95 - 9 - 9528/1.8=2, 1718/3.0=2...(4) Peak 9532 from cnoeabs.peaks (7.65, 1.44, 18.21 ppm; 4.45 A): 3 out of 9 assignments used, quality = 0.79: H GLU 54 + QB ALA 57 OK 71 99 - 72 - 3.0/1744=35, ~6730=13...(11) H GLU 94 + QB ALA 57 OK 14 100 - 14 - 1614/1744=3, 3.6/1744=2...(4) H LYS 84 + QB ALA 57 OK 14 98 - 14 - 9535/2.9=3, 3.6/9537=2...(6) HE22 GLN 96 - QB ALA 57 lone 9 100 - 9 - 9535/2.9=2, 5.4/9537=2 HD21 ASN 108 - QB ALA 57 lone 6 100 - 6 - 9535/2.9=1 H VAL 69 - QB ALA 57 lone 5 61 - 8 - 9535/2.9=2 HE21 GLN 19 - QB ALA 57 lone 3 97 - 3 - HD21 ASN 20 - QB ALA 57 lone 2 99 - 2 - HE3 TRP 16 - QB ALA 57 lone 2 68 - 2 - Peak 9533 from cnoeabs.peaks (8.46, 1.44, 18.21 ppm; 4.32 A): 3 out of 6 assignments used, quality = 0.81: H LEU 55 + QB ALA 57 OK 70 93 - 76 - 3.6/1744=30, 6731/2.9=15...(15) H ASN 78 + QB ALA 57 OK 21 99 - 21 - 6731/2.9=5, 1620/1744=3...(7) H THR 74 + QB ALA 57 OK 18 98 - 18 - 7042/2.1=7, 6731/2.9=3...(5) H ALA 22 - QB ALA 57 lone 10 100 - 10 - 6731/2.9=3, 4.3/9544=1, ~11151=1 H ASP 82 - QB ALA 57 lone 6 100 - 6 - 6731/2.9=1 H HIS 7 - QB ALA 57 lone 5 98 - 5 - 6731/2.9=1 Peak 9534 from cnoeabs.peaks (8.56, 1.44, 18.21 ppm; 3.71 A): 3 out of 4 assignments used, quality = 0.70: H GLU 56 + QB ALA 57 OK 56 97 - 58 - 6733/2.9=18, 9577/3.7=11...(12) H ILE 67 + QB ALA 57 OK 24 93 - 26 - 6733/2.9=9, 9577/3.7=5...(6) H VAL 14 + QB ALA 57 OK 10 96 - 10 - 6733/2.9=3, 9577/3.7=2 H ILE 28 - QB ALA 57 lone 5 57 - 8 - 6733/2.9=2, 9577/3.7=1 Peak 9537 from cnoeabs.peaks (3.69, 1.44, 18.21 ppm; 5.10 A): 7 out of 10 assignments used, quality = 0.92: HA LEU 55 + QB ALA 57 OK 69 95 - 73 - 3.6/9534=24, 3.0/9533=22...(14) HA GLU 63 + QB ALA 57 OK 36 95 - 39 - 9670/2.1=8, 6732/2.9=5...(11) HA LEU 83 + QB ALA 57 OK 20 100 - 20 - 3.6/9532=4, 6732/2.9=4...(6) HA GLN 96 + QB ALA 57 OK 20 100 - 20 - 6732/2.9=5, 9561/3.7=4...(5) HA GLN 50 + QB ALA 57 OK 18 99 - 18 - 6732/2.9=4, 9561/3.7=4...(4) HD2 PRO 35 + QB ALA 57 OK 18 100 - 18 - 6732/2.9=4, 9561/3.7=2...(6) HB3 PHE 79 + QB ALA 57 OK 11 87 - 12 - 11094/3.7=2, ~10840=2...(5) HB3 SER 38 - QB ALA 57 lone 6 99 - 6 - 6732/2.9=1, 9561/3.7=1 HA2 GLY 97 - QB ALA 57 lone 2 85 - 2 - HB3 SER 34 - QB ALA 57 lone 2 61 - 3 - Peak 9543 from cnoeabs.peaks (1.27, 1.44, 18.21 ppm; 3.28 A): 4 out of 10 assignments used, quality = 0.72: HG2 LYS 58 + QB ALA 57 OK 43 100 - 44 - 1782/3.7=8, 9539/2.9=5...(17) HB ILE 61 + QB ALA 57 OK 36 100 - 36 - 6749/3.7=6, 2.1/9544=6...(13) HG12 ILE 67 + QB ALA 57 OK 12 84 - 15 - 5.1/9534=3, 9539/2.9=2...(7) HG2 ARG 66 + QB ALA 57 OK 12 95 - 12 - 6749/3.7=2, 1753/4.4=2...(4) HG12 ILE 28 - QB ALA 57 lone 6 100 - 6 - 6749/3.7=1 HB2 LYS 13 - QB ALA 57 lone 5 70 - 7 - 4.6/9534=1, 6749/3.7=1 QB ALA 93 - QB ALA 57 lone 5 61 - 7 - 2.1/1744=2, 3.6/9532=2 HB2 LEU 83 - QB ALA 57 lone 4 65 - 5 - 4.2/9532=1, 3.0/9537=1 HD2 LYS 52 - QB ALA 57 lone 3 77 - 3 - HB3 LYS 98 - QB ALA 57 lone 1 65 - 2 - Peak 9544 from cnoeabs.peaks (0.32, 1.44, 18.21 ppm; 4.37 A): 5 out of 5 assignments used, quality = 0.94: HB2 LYS 58 + QB ALA 57 OK 59 84 - 70 - 3.7/1748=18, 3.0/9543=14...(23) QG2 ILE 61 + QB ALA 57 OK 57 98 - 58 - 2.1/9543=13, 6747/3.7=10...(17) QD2 LEU 55 + QB ALA 57 OK 53 100 - 54 - 4.7/9534=15, 4.5/9533=12...(12) QG2 VAL 76 + QB ALA 57 OK 12 75 - 16 - ~9923=2, ~6736=2...(8) QG1 VAL 21 + QB ALA 57 OK 12 96 - 12 - 8867=3, 4.3/9533=2, 9540/2.9=1 Peak 9546 from cnoeabs.peaks (0.10, 4.11, 53.53 ppm; 4.60 A): 2 out of 3 assignments used, quality = 0.98: QD1 ILE 61 + HA LYS 58 OK 95 100 - 95 - 9545/3.0=27, 9632=27...(37) QD1 LEU 15 + HA LYS 58 OK 50 95 - 52 - 9545/3.0=10, 9547/3.0=10...(12) QB ALA 22 - HA LYS 58 lone 8 84 - 10 - 11151/3.0=1, 8135/10752=1 Peak 9547 from cnoeabs.peaks (0.09, 0.35, 29.76 ppm; 4.29 A): 2 out of 2 assignments used, quality = 0.95: QD1 ILE 61 + HB2 LYS 58 OK 92 96 - 95 - 9545/3.7=21, 9549/3.0=21...(38) QD1 LEU 15 + HB2 LYS 58 OK 40 73 - 54 - 9549/3.0=10, 9551/3.6=9...(12) Peak 9548 from cnoeabs.peaks (0.08, 1.55, 29.76 ppm; 4.15 A): 3 out of 8 assignments used, quality = 0.95: QD1 ILE 61 + HB3 LYS 58 OK 87 93 - 93 - 9547/1.8=25, 9545/3.7=20...(35) QD1 ILE 61 + HB2 ARG 66 OK 40 55 - 73 - 10768/2.9=8, ~9624=8...(32) QD1 LEU 15 + HB3 LYS 58 OK 33 65 - 51 - 9547/1.8=11, 9549/3.0=9...(9) QD1 LEU 15 - HB3 LYS 84 poor 9 26 - 36 - 8830/3.0=3, 399/3.0=2...(22) QD1 LEU 15 - HB2 ARG 66 poor 9 35 - 25 - ~9708=4, ~8421=3...(7) QD1 ILE 61 - HG13 ILE 77 poor 8 54 - 14 - 8377=1, 9622/3.0=1 QD1 ILE 61 - HB3 LYS 84 lone 2 41 - 5 - QD1 LEU 15 - HG13 ILE 77 lone 1 34 - 4 - Peak 9549 from cnoeabs.peaks (0.09, 1.28, 23.86 ppm; 4.29 A): 2 out of 2 assignments used, quality = 0.95: QD1 ILE 61 + HG2 LYS 58 OK 92 97 - 95 - 9551/3.0=23, 9547/3.0=22...(39) QD1 LEU 15 + HG2 LYS 58 OK 42 75 - 55 - 9551/3.0=11, 9550/1.8=10...(13) Peak 9550 from cnoeabs.peaks (0.09, 1.47, 23.86 ppm; 4.45 A): 2 out of 6 assignments used, quality = 0.98: QD1 ILE 61 + HG3 LYS 58 OK 96 99 - 96 - 9549/1.8=28, 9551/3.0=25...(45) QD1 LEU 15 + HG3 LYS 58 OK 50 85 - 59 - 9549/1.8=13, 9551/3.0=12...(14) QD1 ILE 61 - HG2 PRO 43 OK 19 89 - 22 - 9622=3, 1940/2.3=2...(9) QB ALA 22 - HG3 LYS 58 lone 6 70 - 9 - 9551/3.0=1, 9546/4.0=1 QD1 LEU 15 - HG2 PRO 43 lone 4 72 - 6 - QB ALA 22 - HG2 PRO 43 lone 1 57 - 2 - Peak 9551 from cnoeabs.peaks (0.09, 1.36, 28.83 ppm; 3.77 A): 2 out of 3 assignments used, quality = 0.94: QD1 ILE 61 + HD3 LYS 58 OK 89 99 - 89 - 8375=21, 9549/3.0=17...(37) QD1 LEU 15 + HD3 LYS 58 OK 42 85 - 49 - 9549/3.0=7, 9550/3.0=6...(16) QB ALA 22 - HD3 LYS 58 lone 5 70 - 8 - Peak 9552 from cnoeabs.peaks (0.79, 1.36, 28.83 ppm; 4.27 A): 3 out of 11 assignments used, quality = 0.99: QD2 LEU 36 + HD3 LYS 58 OK 92 100 - 93 - 2.1/10873=25, 10874=22...(39) QD1 ILE 67 + HD3 LYS 58 OK 63 99 - 64 - 11166/3.0=7, 8431=6...(32) HB3 LEU 55 + HD3 LYS 58 OK 62 87 - 72 - 3.0/9565=9, 3.1/1817=8...(37) QG2 ILE 28 - HD3 LYS 58 OK 38 99 - 38 - 9053/3.0=4, 3.2/1819=3...(17) HG2 LYS 52 - HD3 LYS 58 OK 36 100 - 36 - 2.9/10441=4, 9554/3.0=2...(10) QG2 VAL 69 - HD3 LYS 58 OK 23 97 - 24 - 2.1/11217=3, 9805/3.0=3...(7) QD1 ILE 11 - HD3 LYS 58 OK 15 82 - 19 - ~8053=1, ~8766=1...(4) QD2 LEU 109 - HD3 LYS 58 OK 13 59 - 22 - 3.1/1820=2, 3.1/1818=2...(8) QG2 ILE 23 - HD3 LYS 58 OK 13 99 - 13 - 9053/3.0=1 QG2 ILE 90 - HD3 LYS 58 OK 10 98 - 10 - QD1 ILE 23 - HD3 LYS 58 poor 6 59 - 10 - Peak 9553 from cnoeabs.peaks (0.10, 3.00, 42.32 ppm; 4.40 A): 3 out of 6 assignments used, quality = 0.97: QD1 ILE 61 + HE3 LYS 58 OK 87 100 - 88 - 9551/3.0=23, 9549/3.9=16...(26) QD1 LEU 15 + HE3 LYS 58 OK 51 98 - 52 - 9551/3.0=11, 9549/3.9=7...(17) QB ALA 22 + HB3 PHE 41 OK 51 64 - 80 - 8132/3.0=25, 8135/2.5=23...(9) QD1 LEU 15 - HB3 PHE 41 OK 35 73 - 48 - 8821/5.8=9, 10408/4.4=7...(13) QD1 ILE 61 - HB3 PHE 41 OK 26 77 - 34 - 1946/4.0=5, 11092/2.5=5...(10) QB ALA 22 - HE3 LYS 58 poor 10 90 - 11 - 9551/3.0=1, 8132/1143=1 Peak 9554 from cnoeabs.peaks (0.78, 3.00, 42.32 ppm; 3.90 A): 3 out of 24 assignments used, quality = 0.95: QD2 LEU 36 + HE3 LYS 58 OK 83 99 - 84 - 2.1/8242=20...(28) HB3 LEU 55 + HE3 LYS 58 OK 49 98 - 50 - 3.1/9498=7, ~9499=6...(21) QD1 ILE 67 + HE3 LYS 58 OK 45 93 - 49 - 8431/3.0=5, 3.1/8434=5...(22) QG2 ILE 28 - HE3 LYS 58 OK 27 100 - 27 - 9053/1.8=4, 3.2/9555=3...(9) HG2 LYS 52 - HE3 LYS 58 OK 23 99 - 23 - 2.9/9556=3, 9552/3.0=2...(6) QG2 VAL 69 - HE3 LYS 58 OK 20 100 - 20 - 9805=4, 2.1/9804=3...(7) QD2 LEU 36 - HB3 PHE 41 OK 17 76 - 23 - 2.1/8242=5, 1049/4.0=3...(6) QD2 LEU 109 - HE3 LYS 58 OK 11 81 - 13 - 2.1/9167=2, 3029/3.9=1...(4) QD1 ILE 11 - HE3 LYS 58 OK 11 96 - 11 - 9552/3.0=1 QG2 ILE 23 - HE3 LYS 58 lone 8 91 - 8 - 9053/1.8=1 QG2 ILE 90 - HE3 LYS 58 lone 7 100 - 7 - QD1 ILE 23 - HE3 LYS 58 lone 6 81 - 7 - QD1 ILE 67 - HB3 PHE 41 lone 3 67 - 4 - HB3 LEU 55 - HB3 PHE 41 lone 3 73 - 4 - QG2 VAL 69 - HB3 PHE 41 lone 3 78 - 3 - QG2 ILE 28 - HB3 PHE 41 lone 2 78 - 3 - HG2 LYS 52 - HB3 PHE 41 lone 2 74 - 3 - QD1 ILE 11 - HB3 PHE 41 lone 2 70 - 2 - QG1 VAL 29 - HE3 LYS 58 lone 2 77 - 2 - QD2 LEU 109 - HB3 PHE 41 lone 1 56 - 2 - QG2 ILE 23 - HB3 PHE 41 lone 1 65 - 2 - QD1 ILE 23 - HB3 PHE 41 lone 1 56 - 2 - QG2 ILE 90 - HB3 PHE 41 lone 1 78 - 1 - QG1 VAL 29 - HB3 PHE 41 lone 1 53 - 1 - Peak 9555 from cnoeabs.peaks (0.99, 3.00, 42.32 ppm; 3.69 A): 6 out of 12 assignments used, quality = 0.76: QG2 THR 37 + HE3 LYS 58 OK 46 99 - 47 - 9186=21, 9187/1.8=14...(10) QG1 VAL 25 + HE3 LYS 58 OK 18 98 - 19 - 9557/1.8=4, 9170/8242=3...(5) HG13 ILE 28 + HE3 LYS 58 OK 16 70 - 23 - 1.8/1841=3, 3.2/9554=2...(9) QG2 THR 37 + HB3 PHE 41 OK 15 75 - 20 - 9186=8, ~1149=2...(6) HB2 LEU 15 + HE3 LYS 58 OK 15 75 - 19 - 3.1/9553=4, ~9551=3...(7) HB2 LEU 15 + HB3 PHE 41 OK 12 51 - 23 - ~9231=4, ~9231=3...(10) QG2 THR 33 - HE3 LYS 58 lone 5 79 - 6 - 9557/1.8=1 QG1 VAL 25 - HB3 PHE 41 lone 3 73 - 4 - QG2 THR 74 - HE3 LYS 58 lone 2 84 - 2 - QG2 THR 74 - HB3 PHE 41 lone 2 58 - 3 - HG13 ILE 28 - HB3 PHE 41 lone 1 47 - 2 - QG2 THR 33 - HB3 PHE 41 lone 1 54 - 1 - Peak 9556 from cnoeabs.peaks (1.14, 3.00, 42.32 ppm; 3.51 A): 4 out of 24 assignments used, quality = 0.93: QD1 LEU 36 + HE3 LYS 58 OK 81 100 - 81 - 8242=25, 10873/3.0=16...(27) HG3 ARG 66 + HE3 LYS 58 OK 32 98 - 32 - 10441/3.0=4, 1.8/1841=4...(10) HG3 LYS 13 + HE3 LYS 58 OK 29 100 - 29 - 10441/3.0=4, ~10441=3...(10) HG2 LYS 13 + HE3 LYS 58 OK 29 100 - 29 - 10441/3.0=4, ~10441=3...(10) HD3 LYS 52 - HE3 LYS 58 OK 19 97 - 20 - 10441/3.0=3, 2.9/9554=2...(5) QD1 LEU 36 - HB3 PHE 41 OK 17 77 - 22 - 8242=6, 1057/4.0=3...(5) HB2 LYS 98 - HE3 LYS 58 lone 8 100 - 8 - 10441/3.0=1 HD3 LYS 98 - HE3 LYS 58 lone 4 77 - 5 - HG3 ARG 66 - HB3 PHE 41 lone 3 73 - 4 - HG LEU 51 - HE3 LYS 58 lone 3 71 - 4 - HB2 LEU 12 - HE3 LYS 58 lone 3 63 - 4 - HB VAL 14 - HE3 LYS 58 lone 2 91 - 3 - HB2 LEU 51 - HE3 LYS 58 lone 2 57 - 4 - HD3 LYS 52 - HB3 PHE 41 lone 2 72 - 3 - HG2 LYS 13 - HB3 PHE 41 lone 2 77 - 2 - HG3 LYS 13 - HB3 PHE 41 lone 2 77 - 2 - QG2 THR 5 - HE3 LYS 58 lone 1 99 - 1 - HB2 LYS 98 - HB3 PHE 41 lone 1 78 - 1 - HG LEU 51 - HB3 PHE 41 lone 1 48 - 1 - HB VAL 14 - HB3 PHE 41 lone 1 65 - 1 - HB2 LEU 12 - HB3 PHE 41 lone 1 42 - 2 - HD3 LYS 98 - HB3 PHE 41 lone 1 53 - 1 - HB2 LEU 51 - HB3 PHE 41 lone 0 38 - 1 - QG2 THR 5 - HB3 PHE 41 lone 0 75 - 1 - Peak 9557 from cnoeabs.peaks (1.00, 2.86, 42.32 ppm; 3.87 A): 6 out of 18 assignments used, quality = 0.74: QG2 THR 37 + HE2 LYS 58 OK 50 100 - 50 - 9186/1.8=19, 9187=18...(10) QG1 VAL 25 + HE2 LYS 58 OK 17 91 - 18 - 9555/1.8=5, 9170/8243=2...(7) HB3 GLN 50 + HE2 LYS 58 OK 12 70 - 18 - 1.8/1812=2, 1414/3.0=2...(9) HB2 LEU 15 + HE2 LYS 58 OK 12 59 - 20 - 9555/1.8=4, ~9551=4...(7) QG1 VAL 25 + HE2 LYS 88 OK 11 50 - 23 - 8944/3.0=3, 8944/3.0=3...(11) QG1 VAL 25 + HE3 LYS 88 OK 11 47 - 23 - 8944/3.0=3, 8944/3.0=3...(11) QG2 THR 37 - HE2 LYS 88 poor 9 61 - 15 - 9187=4, 9187/1.8=3...(4) QG2 THR 37 - HE3 LYS 88 poor 9 58 - 15 - 9187/1.8=4, 9187=4, 8343/8347=2 QG2 THR 33 - HE2 LYS 58 lone 6 91 - 7 - 9555/1.8=1, 9105/3.9=1 HB3 GLN 50 - HE2 LYS 88 lone 2 35 - 7 - ~10067=1, ~10066=1 QG2 THR 74 - HE2 LYS 58 lone 2 70 - 3 - HB3 GLN 50 - HE3 LYS 88 lone 2 33 - 7 - ~10067=1, ~10066=1 QG2 THR 33 - HE2 LYS 88 lone 1 50 - 2 - QG2 THR 74 - HE2 LYS 88 lone 1 35 - 3 - QG2 THR 33 - HE3 LYS 88 lone 1 47 - 2 - HB2 LEU 15 - HE2 LYS 88 lone 1 29 - 3 - QG2 THR 74 - HE3 LYS 88 lone 1 33 - 3 - HB2 LEU 15 - HE3 LYS 88 lone 1 27 - 3 - Peak 9558 from cnoeabs.peaks (0.79, 2.86, 42.32 ppm; 3.96 A): 3 out of 33 assignments used, quality = 0.96: QD2 LEU 36 + HE2 LYS 58 OK 84 100 - 85 - 2.1/8243=18, 9166=16...(27) QD1 ILE 67 + HE2 LYS 58 OK 46 99 - 47 - 8431/3.0=5, 9554/1.8=5...(21) HB3 LEU 55 + HE2 LYS 58 OK 46 87 - 54 - 3.1/9499=10, 9554/1.8=6...(21) QG2 ILE 28 - HE2 LYS 58 OK 27 99 - 27 - 9053=4, 9554/1.8=3...(10) HG2 LYS 52 - HE2 LYS 58 OK 21 100 - 21 - 9552/3.0=3, 9554/1.8=3...(5) QG2 ILE 23 - HE2 LYS 88 OK 21 59 - 36 - 10076/3.8=6, 9053=4...(11) QG2 ILE 23 - HE3 LYS 88 OK 20 55 - 36 - 10076/3.8=6, 9053=4...(11) QD2 LEU 36 - HE2 LYS 88 OK 17 61 - 27 - 2.1/8243=4, 9166=4...(8) QD2 LEU 36 - HE3 LYS 88 OK 15 57 - 27 - 2.1/8243=4, 9166/1.8=4...(8) QG2 VAL 69 - HE2 LYS 58 OK 15 97 - 15 - 9805/1.8=3, ~9804=2...(5) QD1 ILE 23 - HE2 LYS 88 poor 9 29 - 31 - 3.3/9053=3, 10076/3.8=3...(19) QG2 ILE 23 - HE2 LYS 58 lone 9 99 - 9 - 9053=1 QD1 ILE 11 - HE2 LYS 58 poor 9 82 - 10 - 9554/1.8=1, 9552/3.0=1 QD1 ILE 23 - HE3 LYS 88 poor 9 27 - 31 - 3.3/9053=3, 10076/3.8=3...(19) HB3 LEU 55 - HE2 LYS 88 poor 8 47 - 18 - 3.1/9499=3, ~9499=2...(6) QD2 LEU 109 - HE2 LYS 58 poor 8 59 - 13 - 2.1/8560=1, 9554/1.8=1...(5) HB3 LEU 55 - HE3 LYS 88 poor 7 44 - 17 - 3.1/9499=2, ~9499=2...(7) HG2 LYS 52 - HE2 LYS 88 poor 7 61 - 11 - 10076/3.8=3, 1531/4.8=1...(4) QG2 ILE 90 - HE2 LYS 58 lone 7 98 - 7 - QD1 ILE 67 - HE2 LYS 88 poor 7 60 - 11 - 10076/3.8=2, 8431/4.8=1 HG2 LYS 52 - HE3 LYS 88 poor 6 58 - 11 - 10076/3.8=3, 1531/4.8=1...(4) QD1 ILE 67 - HE3 LYS 88 poor 6 56 - 11 - 10076/3.8=2, 8431/4.8=1 QG2 VAL 69 - HE2 LYS 88 lone 6 56 - 10 - 8449/3.0=2, 8449/3.0=2 QG2 VAL 69 - HE3 LYS 88 lone 5 53 - 10 - 8449/3.0=2, 8449/3.0=2 QG2 ILE 28 - HE2 LYS 88 lone 5 58 - 8 - 9053=1, 10076/3.8=1, 9053/1.8=1 QG2 ILE 28 - HE3 LYS 88 lone 5 54 - 8 - 9053=1, 10076/3.8=1, 9053/1.8=1 QD1 ILE 23 - HE2 LYS 58 lone 4 59 - 7 - QG2 ILE 90 - HE2 LYS 88 lone 3 58 - 6 - 10076/3.8=1 QG2 ILE 90 - HE3 LYS 88 lone 3 54 - 6 - 10076/3.8=1 QD1 ILE 11 - HE2 LYS 88 lone 2 44 - 5 - QD1 ILE 11 - HE3 LYS 88 lone 2 41 - 5 - QD2 LEU 109 - HE2 LYS 88 lone 2 29 - 6 - QD2 LEU 109 - HE3 LYS 88 lone 2 27 - 6 - Peak 9562 from cnoeabs.peaks (3.19, 4.11, 53.53 ppm; 5.21 A): 0 out of 7 assignments used, low quality = 0.37: HB3 HIS 59 - HA LYS 58 OK 21 99 - 21 - 4.6/10752=11...(4) HB2 HIS 59 - HA LYS 58 OK 20 99 - 21 - 4.6/10752=11...(4) HA LYS 52 - HA LYS 58 poor 9 63 - 15 - 3.6/6670=3, 3.0/1756=2, ~1767=1 HB3 ASN 85 - HA LYS 58 lone 4 100 - 4 - HB3 ASP 46 - HA LYS 58 lone 3 88 - 3 - HB2 TRP 42 - HA LYS 58 lone 2 91 - 3 - HB3 TRP 42 - HA LYS 58 lone 2 91 - 3 - Peak 9563 from cnoeabs.peaks (3.71, 1.28, 23.86 ppm; 4.67 A): 6 out of 10 assignments used, quality = 0.93: HA LEU 55 + HG2 LYS 58 OK 70 100 - 70 - 9561/5.0=11, 9565/3.0=10...(29) HA GLN 50 + HG2 LYS 58 OK 37 100 - 37 - 9565/3.0=6, 9564/1.8=5...(14) HA LEU 83 + HG2 LYS 58 OK 34 94 - 36 - 9565/3.0=6, 9564/1.8=4...(15) HA GLN 96 + HG2 LYS 58 OK 22 99 - 22 - 9565/3.0=3, 9561/5.0=3...(9) HA GLU 63 + HG2 LYS 58 OK 21 75 - 28 - 9662=4, 9565/3.0=3...(8) HD2 PRO 35 + HG2 LYS 58 OK 12 99 - 13 - 9565/3.0=2, 9561/5.0=2 HB3 SER 38 - HG2 LYS 58 lone 7 100 - 7 - 9565/3.0=1, 9564/1.8=1 HB3 PHE 79 - HG2 LYS 58 lone 6 61 - 9 - ~10899=1, 9565/3.0=1...(4) HA2 GLY 97 - HG2 LYS 58 lone 4 59 - 7 - ~9574=1, 3.0/10139=1, 3.6/7248=1 HB2 SER 34 - HG2 LYS 58 lone 1 68 - 2 - Peak 9564 from cnoeabs.peaks (3.69, 1.47, 23.86 ppm; 4.60 A): 5 out of 18 assignments used, quality = 0.93: HA LEU 55 + HG3 LYS 58 OK 67 96 - 70 - 9563/1.8=12, 9565/3.0=10...(29) HA GLN 50 + HG3 LYS 58 OK 43 100 - 43 - 9563/1.8=6, 9565/3.0=6...(18) HA LEU 83 + HG3 LYS 58 OK 37 100 - 37 - 9563/1.8=6, 9565/3.0=6...(15) HA LEU 83 + HG2 PRO 43 OK 23 89 - 26 - 10536/2.3=4, ~11176=3...(11) HA GLU 63 + HG3 LYS 58 OK 23 93 - 24 - 9662/1.8=4, 9565/3.0=3...(8) HA GLN 96 - HG3 LYS 58 OK 21 100 - 21 - 9563/1.8=4, 9565/3.0=3...(8) HB3 PHE 79 - HG2 PRO 43 OK 16 70 - 23 - 2510/2.3=4, 11096/2.3=4...(7) HD2 PRO 35 - HG3 LYS 58 OK 14 100 - 14 - 9563/1.8=2, 9565/3.0=2 HA GLN 50 - HG2 PRO 43 OK 14 89 - 15 - 1391/2.3=1, 3.9/9391=1...(4) HA LEU 55 - HG2 PRO 43 poor 10 84 - 12 - 3.6/9512=2 HB3 PHE 79 - HG3 LYS 58 poor 9 84 - 11 - 11094/5.0=1, ~10899=1...(4) HB3 SER 38 - HG3 LYS 58 lone 8 99 - 8 - 9563/1.8=1, 9565/3.0=1 HD2 PRO 35 - HG2 PRO 43 lone 8 90 - 9 - HB3 SER 38 - HG2 PRO 43 lone 6 89 - 7 - HA2 GLY 97 - HG3 LYS 58 lone 5 82 - 6 - ~10139=1, ~9574=1 HA GLU 63 - HG2 PRO 43 lone 5 80 - 6 - HA GLN 96 - HG2 PRO 43 lone 3 90 - 4 - HA2 GLY 97 - HG2 PRO 43 lone 1 69 - 2 - Peak 9565 from cnoeabs.peaks (3.71, 1.36, 28.83 ppm; 4.42 A): 6 out of 10 assignments used, quality = 0.92: HA LEU 55 + HD3 LYS 58 OK 65 100 - 65 - 9563/3.0=10, 9561/5.5=9...(25) HA LEU 83 + HD3 LYS 58 OK 37 94 - 39 - 10534=5, 9563/3.0=5...(15) HA GLN 50 + HD3 LYS 58 OK 37 100 - 37 - 9563/3.0=5, 1391/1.8=5...(12) HA GLU 63 + HD3 LYS 58 OK 21 75 - 28 - 3.0/9659=3, 3.0/9677=3...(9) HA GLN 96 + HD3 LYS 58 OK 21 99 - 21 - 9563/3.0=3, 9561/5.5=2...(8) HD2 PRO 35 + HD3 LYS 58 OK 14 99 - 14 - 9163/10873=2, 9563/3.0=2...(5) HB3 PHE 79 - HD3 LYS 58 poor 7 61 - 11 - ~11097=2, 2.4/10899=2 HB3 SER 38 - HD3 LYS 58 lone 7 100 - 7 - 9563/3.0=1 HA2 GLY 97 - HD3 LYS 58 lone 4 59 - 7 - 3.0/9574=2 HB2 SER 34 - HD3 LYS 58 lone 1 68 - 2 - Peak 9568 from cnoeabs.peaks (7.23, 4.11, 53.53 ppm; 4.57 A): 5 out of 8 assignments used, quality = 0.85: HD1 TRP 60 + HA LYS 58 OK 52 73 - 71 - 2.6/9585=26, ~10755=14...(14) QE PHE 10 + HA LYS 58 OK 34 88 - 39 - 10793/3.0=4, 2.2/1749=4...(15) HZ3 TRP 60 + HA LYS 58 OK 31 100 - 31 - 5.9/10754=14, 9573/5.0=4...(8) HH2 TRP 60 + HA LYS 58 OK 25 75 - 33 - 5.0/10754=16, 9573/5.0=6...(6) HZ3 TRP 80 + HA LYS 58 OK 10 99 - 10 - 2.4/10752=3, ~10753=1 H PHE 99 - HA LYS 58 lone 7 77 - 9 - 9573/5.0=2, 7884/4.0=2 HD21 ASN 85 - HA LYS 58 lone 4 95 - 4 - 3.5/9562=2 HZ PHE 79 - HA LYS 58 lone 3 90 - 3 - Peak 9570 from cnoeabs.peaks (7.24, 1.55, 29.76 ppm; 5.41 A): 9 out of 40 assignments used, quality = 0.95: QE PHE 10 + HB3 LYS 58 OK 58 99 - 59 - 9568/3.0=8, 10793/1.8=8...(17) HH2 TRP 60 + HB3 LYS 58 OK 50 93 - 54 - 5.0/10756=16...(12) HZ3 TRP 60 + HB3 LYS 58 OK 41 93 - 44 - 5.9/10756=13, 9573/3.6=8...(9) H PHE 99 + HB3 LYS 58 OK 17 94 - 17 - 9573/3.6=4, 7884/3.0=3...(6) HH2 TRP 42 + HG13 ILE 77 OK 15 33 - 46 - ~10817=20, ~11062=20...(4) HZ3 TRP 80 + HB3 LYS 58 OK 15 88 - 17 - ~10752=3, 9568/3.0=2...(5) HH2 TRP 60 + HB2 ARG 66 OK 14 55 - 25 - 5.0/10756=4, 11086=3...(9) QE PHE 10 + HB2 ARG 66 OK 12 61 - 20 - 10879/2.9=2, ~5509=2...(7) HZ3 TRP 60 + HB2 ARG 66 OK 12 55 - 21 - 5.9/10756=4, 2.4/11086=2...(7) HZ3 TRP 80 - HB2 ARG 66 poor 10 51 - 19 - ~11244=4, ~11242=3...(7) HZ PHE 79 - HG13 ILE 77 poor 9 61 - 15 - ~10510=4, ~9969=4...(4) H PHE 99 - HB2 ARG 66 poor 8 56 - 15 - 7884/2.9=6, 7883/2.9=3...(4) HE3 TRP 48 - HB2 ARG 66 poor 8 39 - 20 - 9296/3.0=3, ~11072=3...(7) QE PHE 10 - HB3 LYS 84 poor 7 46 - 15 - ~8723=3, ~8723=2...(7) HE3 TRP 48 - HG13 ILE 77 poor 6 38 - 16 - 8654/4.1=5, 5.3/9345=5 HZ PHE 79 - HB3 LYS 58 lone 6 99 - 6 - 9573/3.6=1 HZ3 TRP 80 - HG13 ILE 77 poor 5 50 - 11 - 6.8/9997=2, 10783/8868=2...(5) HE3 TRP 48 - HB3 LYS 58 lone 5 71 - 7 - HZ3 TRP 80 - HB3 LYS 84 poor 5 38 - 13 - ~10665=6, 2.4/10753=3 HE22 GLN 86 - HB3 LYS 84 poor 5 29 - 17 - 10032/5.0=5, 1.7/10044=3...(4) HH2 TRP 60 - HG13 ILE 77 lone 4 54 - 8 - 5.0/10756=2 HZ3 TRP 60 - HG13 ILE 77 lone 4 54 - 7 - 5.9/10756=1 HE22 GLN 86 - HB3 LYS 58 lone 4 71 - 6 - 9573/3.6=1 HZ PHE 79 - HB3 LYS 84 lone 4 47 - 8 - ~10508=2, ~10508=2, 10822/4.7=1 H PHE 99 - HB3 LYS 84 lone 4 42 - 8 - 7882/3.0=3 HZ PHE 79 - HB2 ARG 66 lone 4 62 - 6 - ~11099=1 HD21 ASN 85 - HB3 LYS 58 lone 3 79 - 4 - 9568/3.0=1 QE PHE 10 - HG13 ILE 77 lone 3 60 - 6 - HE22 GLN 86 - HG13 ILE 77 lone 3 38 - 8 - 10049/2.1=3, ~10046=2 HE3 TRP 48 - HB3 LYS 84 poor 3 29 - 11 - ~11071=2, ~10819=2...(5) HD21 ASN 85 - HB3 LYS 84 lone 3 33 - 10 - 5.6/7465=8 HH2 TRP 60 - HB3 LYS 84 lone 3 41 - 6 - 5.0/10756=1 HZ3 TRP 60 - HB3 LYS 84 lone 2 41 - 5 - 10822/4.7=1 H PHE 99 - HG13 ILE 77 lone 2 55 - 3 - HH2 TRP 42 - HB3 LYS 58 lone 2 63 - 3 - HE22 GLN 86 - HB2 ARG 66 lone 2 39 - 4 - HD21 ASN 85 - HB2 ARG 66 lone 2 44 - 3 - HD21 ASN 85 - HG13 ILE 77 lone 1 43 - 2 - HH2 TRP 42 - HB2 ARG 66 lone 1 34 - 2 - HH2 TRP 42 - HB3 LYS 84 lone 1 25 - 2 - Peak 9571 from cnoeabs.peaks (7.24, 1.62, 28.83 ppm; 4.53 A): 5 out of 50 assignments used, quality = 0.90: HH2 TRP 60 + HD2 LYS 58 OK 63 93 - 67 - ~9574=14, 9573/1.8=12...(15) QE PHE 10 + HD2 LYS 58 OK 38 99 - 39 - 9573/1.8=7, 10793/3.6=4...(14) HZ3 TRP 60 + HD2 LYS 58 OK 36 93 - 38 - 4.3/9572=8, 9573/1.8=8...(8) HH2 TRP 60 + HD2 LYS 31 OK 19 88 - 22 - 2.5/9588=4, 5.0/10757=3...(7) HH2 TRP 60 + HD3 LYS 31 OK 19 88 - 22 - 2.5/9588=4, 5.0/10757=3...(7) H PHE 99 - HD2 LYS 58 OK 17 94 - 18 - 9573/1.8=4, 7884/3.0=2...(5) HH2 TRP 60 - HG13 ILE 67 OK 12 73 - 17 - 9609/2.1=3, 5.0/10757=2...(5) QE PHE 10 - HG13 ILE 67 OK 12 81 - 15 - 8733/2.1=2, 5.6/8712=1...(6) QE PHE 10 - HD3 LYS 31 OK 10 95 - 11 - 11139/3.0=1, 11139/3.0=1 QE PHE 10 - HD2 LYS 31 OK 10 95 - 11 - 11139/3.0=1, 11139/3.0=1 HZ3 TRP 60 - HG13 ILE 67 poor 9 73 - 13 - ~9609=2, 5.9/10757=2...(5) QE PHE 10 - HB2 GLN 50 lone 9 94 - 10 - 10929/3.0=2 HZ3 TRP 60 - HD2 LYS 31 lone 8 88 - 9 - 5.9/10757=3, 4.3/9588=3 HZ3 TRP 60 - HD3 LYS 31 lone 8 88 - 9 - 5.9/10757=3, 4.3/9588=3 HZ3 TRP 80 - HD2 LYS 58 lone 7 88 - 8 - ~10908=2, 9573/1.8=1, 9568/5.0=1 HE3 TRP 48 - HD3 LYS 31 lone 6 67 - 10 - ~10821=2, ~9440=2...(5) HE3 TRP 48 - HD2 LYS 31 lone 6 67 - 10 - ~10821=2, ~9440=2...(5) HZ PHE 79 - HD2 LYS 58 lone 5 99 - 5 - 9573/1.8=1 H PHE 99 - HG13 ILE 67 lone 5 75 - 7 - ~9746=1 HE3 TRP 48 - HG13 ILE 67 lone 5 53 - 9 - 5.3/9344=1, ~10819=1...(5) HH2 TRP 60 - HB2 GLN 50 lone 4 88 - 5 - HE22 GLN 86 - HD3 LYS 31 lone 4 67 - 6 - 7515/4.7=1 HE22 GLN 86 - HD2 LYS 31 lone 4 67 - 6 - 7515/4.7=1 HE22 GLN 86 - HB2 GLN 50 lone 4 66 - 6 - 10030/3.0=2, ~10138=2 HE22 GLN 86 - HG13 ILE 67 lone 4 53 - 7 - ~9735=1, 7517/3.0=1 H PHE 99 - HB2 GLN 50 lone 4 89 - 4 - 4.7/9385=2 HZ PHE 79 - HB2 GLN 50 lone 4 95 - 4 - 3.8/1410=1 HE3 TRP 48 - HD2 LYS 58 lone 4 71 - 5 - HE22 GLN 86 - HD2 LYS 58 lone 4 71 - 5 - 9573/1.8=1 HZ3 TRP 60 - HB2 GLN 50 lone 3 88 - 4 - HE3 TRP 48 - HB2 GLN 50 lone 3 66 - 4 - 4.3/9385=1 HH2 TRP 42 - HB2 GLN 50 lone 3 58 - 5 - HD21 ASN 85 - HD2 LYS 58 lone 3 79 - 3 - H PHE 99 - HD3 LYS 31 lone 3 90 - 3 - H PHE 99 - HD2 LYS 31 lone 3 90 - 3 - HZ PHE 79 - HG13 ILE 67 lone 2 81 - 3 - HH2 TRP 42 - HD2 LYS 58 lone 2 63 - 3 - HZ PHE 79 - HD3 LYS 31 lone 2 96 - 2 - HZ PHE 79 - HD2 LYS 31 lone 2 96 - 2 - HD21 ASN 85 - HD3 LYS 31 lone 2 74 - 2 - HD21 ASN 85 - HD2 LYS 31 lone 2 74 - 2 - HZ3 TRP 80 - HD2 LYS 31 lone 2 83 - 2 - HZ3 TRP 80 - HD3 LYS 31 lone 2 83 - 2 - HH2 TRP 42 - HD2 LYS 31 lone 1 59 - 2 - HH2 TRP 42 - HD3 LYS 31 lone 1 59 - 2 - HZ3 TRP 80 - HG13 ILE 67 lone 1 69 - 2 - HZ3 TRP 80 - HB2 GLN 50 lone 1 83 - 1 - HD21 ASN 85 - HB2 GLN 50 lone 1 73 - 1 - HD21 ASN 85 - HG13 ILE 67 lone 1 60 - 1 - HH2 TRP 42 - HG13 ILE 67 lone 1 47 - 2 - Peak 9572 from cnoeabs.peaks (7.46, 1.62, 28.83 ppm; 4.16 A): 7 out of 30 assignments used, quality = 0.95: HZ2 TRP 60 + HD2 LYS 58 OK 81 100 - 81 - 9574/1.8=18, ~10758=16...(21) HZ2 TRP 60 + HD3 LYS 31 OK 25 98 - 26 - 2.8/10757=4, 9588=4...(10) HZ2 TRP 60 + HD2 LYS 31 OK 25 98 - 26 - 2.8/10757=4, 9588=4...(10) HZ2 TRP 16 + HD2 LYS 58 OK 22 99 - 22 - 9574/1.8=6, 11238/3.0=5...(6) HZ2 TRP 60 + HG13 ILE 67 OK 16 84 - 19 - 9607/2.1=3, 2.8/10757=3...(6) H VAL 25 + HD2 LYS 58 OK 14 98 - 15 - 9574/1.8=3, 9576/3.0=3...(4) HZ3 TRP 16 + HB2 GLN 50 OK 13 88 - 15 - ~1396=2, ~1428=2...(9) HZ2 TRP 16 - HB2 GLN 50 lone 9 95 - 10 - ~1396=2, ~1428=2...(4) HZ3 TRP 16 - HD2 LYS 58 lone 7 93 - 7 - 9574/1.8=2, 9576/3.0=1 HZ2 TRP 60 - HB2 GLN 50 lone 5 97 - 6 - 2.8/10757=1 H GLY 97 - HD2 LYS 58 lone 5 68 - 7 - 9574/1.8=2 H VAL 25 - HG13 ILE 67 lone 5 80 - 6 - 4.6/8941=1 H VAL 25 - HB2 GLN 50 lone 4 94 - 5 - H VAL 25 - HD2 LYS 31 lone 4 94 - 4 - H VAL 25 - HD3 LYS 31 lone 4 94 - 4 - H GLY 97 - HB2 GLN 50 lone 4 62 - 6 - 4.5/9385=1 HE22 GLN 89 - HD2 LYS 58 lone 3 79 - 4 - HZ2 TRP 16 - HG13 ILE 67 lone 3 81 - 3 - HZ2 TRP 16 - HD3 LYS 31 lone 2 96 - 3 - HZ2 TRP 16 - HD2 LYS 31 lone 2 96 - 3 - HZ3 TRP 16 - HG13 ILE 67 lone 2 73 - 3 - HZ3 TRP 16 - HD3 LYS 31 lone 2 88 - 2 - HZ3 TRP 16 - HD2 LYS 31 lone 2 88 - 2 - H GLY 97 - HG13 ILE 67 lone 1 50 - 2 - H GLY 97 - HD2 LYS 31 lone 1 63 - 2 - H GLY 97 - HD3 LYS 31 lone 1 63 - 2 - HE22 GLN 89 - HD3 LYS 31 lone 1 74 - 1 - HE22 GLN 89 - HD2 LYS 31 lone 1 74 - 1 - HE22 GLN 89 - HB2 GLN 50 lone 1 73 - 1 - HE22 GLN 89 - HG13 ILE 67 lone 1 60 - 1 - Peak 9573 from cnoeabs.peaks (7.24, 1.36, 28.83 ppm; 4.78 A): 4 out of 10 assignments used, quality = 0.93: HH2 TRP 60 + HD3 LYS 58 OK 71 93 - 76 - 2.5/9574=21...(19) HZ3 TRP 60 + HD3 LYS 58 OK 47 93 - 51 - 5.9/10758=16...(12) QE PHE 10 + HD3 LYS 58 OK 44 99 - 45 - 2.2/1815=5, 10793/3.6=5...(15) H PHE 99 + HD3 LYS 58 OK 21 94 - 22 - 7884/3.0=3, 3.3/1824=2...(8) HZ3 TRP 80 - HD3 LYS 58 lone 9 88 - 10 - ~10908=2, 9568/5.0=1, 9570/3.6=1 HZ PHE 79 - HD3 LYS 58 lone 7 99 - 7 - 3.8/10899=2 HE22 GLN 86 - HD3 LYS 58 lone 7 71 - 10 - 3.5/10042=1 HE3 TRP 48 - HD3 LYS 58 lone 4 71 - 6 - HD21 ASN 85 - HD3 LYS 58 lone 3 79 - 4 - HH2 TRP 42 - HD3 LYS 58 lone 2 63 - 3 - Peak 9574 from cnoeabs.peaks (7.46, 1.36, 28.83 ppm; 4.66 A): 4 out of 6 assignments used, quality = 0.94: HZ2 TRP 60 + HD3 LYS 58 OK 89 100 - 89 - 2.8/10758=27...(23) HZ2 TRP 16 + HD3 LYS 58 OK 28 97 - 29 - 11238/3.0=6, 9576/3.0=4...(7) H VAL 25 + HD3 LYS 58 OK 17 99 - 17 - 9576/3.0=4, 8239/10873=3...(6) HZ3 TRP 16 + HD3 LYS 58 OK 11 96 - 11 - 4.3/10295=2, 9576/3.0=1...(4) H GLY 97 - HD3 LYS 58 poor 9 75 - 12 - 3.6/9565=3, 4.1/10137=1 HE22 GLN 89 - HD3 LYS 58 lone 4 85 - 5 - Peak 9575 from cnoeabs.peaks (7.48, 2.86, 42.32 ppm; 4.77 A): 5 out of 15 assignments used, quality = 0.88: HZ2 TRP 60 + HE2 LYS 58 OK 76 97 - 78 - 2.8/10759=19, ~10758=17...(15) HZ2 TRP 16 + HE2 LYS 58 OK 25 100 - 25 - 11238/3.9=6, 9576/1.8=5...(6) H VAL 25 + HE2 LYS 58 OK 16 82 - 20 - 9576/1.8=4, 4.0/9557=4...(7) HZ2 TRP 60 + HE2 LYS 88 OK 11 56 - 20 - 2.8/9592=5, ~9592=3...(5) HZ2 TRP 60 + HE3 LYS 88 OK 10 53 - 20 - 2.8/9592=4, ~9592=4...(5) HZ3 TRP 16 - HE2 LYS 58 lone 6 70 - 9 - 9574/3.0=2, 9576/1.8=2, ~11284=1 HZ2 TRP 16 - HE2 LYS 88 lone 6 61 - 10 - 10588/10578=3, 10295/3.8=3 HZ2 TRP 16 - HE3 LYS 88 lone 5 57 - 10 - 10588/10578=3, 10295/3.8=3 H VAL 25 - HE2 LYS 88 lone 4 44 - 10 - 4.0/9557=3, 3.8/3421=2 H VAL 25 - HE3 LYS 88 lone 4 41 - 9 - 4.0/9557=2, 3.8/3421=2 HZ3 TRP 16 - HE2 LYS 88 lone 2 35 - 4 - 10588/10578=2 HZ3 TRP 16 - HE3 LYS 88 lone 1 33 - 4 - 10588/10578=2 HZ2 TRP 42 - HE2 LYS 58 lone 1 70 - 2 - HZ2 TRP 42 - HE2 LYS 88 lone 1 35 - 2 - HZ2 TRP 42 - HE3 LYS 88 lone 1 33 - 2 - Peak 9576 from cnoeabs.peaks (7.46, 3.00, 42.32 ppm; 5.18 A): 4 out of 12 assignments used, quality = 0.94: HZ2 TRP 60 + HE3 LYS 58 OK 88 100 - 88 - 9574/3.0=21, ~10758=20...(19) HZ2 TRP 16 + HE3 LYS 58 OK 30 100 - 30 - 11238/3.9=7, 9574/3.0=7...(6) H VAL 25 + HE3 LYS 58 OK 24 96 - 25 - 4.0/9555=5, 8266/9186=5...(7) HZ2 TRP 60 + HB3 PHE 41 OK 11 78 - 14 - ~9582=4, 2.8/9591=3...(4) HZ3 TRP 16 - HE3 LYS 58 poor 9 90 - 10 - 9574/3.0=3, 9575/1.8=2...(4) H GLY 97 - HE3 LYS 58 lone 6 61 - 9 - 9574/3.0=2 HE22 GLN 89 - HE3 LYS 58 lone 5 73 - 7 - 8266/9186=1, 9574/3.0=1 H VAL 25 - HB3 PHE 41 lone 4 71 - 6 - 8266/9186=2 HE22 GLN 89 - HB3 PHE 41 lone 2 50 - 5 - HZ2 TRP 16 - HB3 PHE 41 lone 2 76 - 3 - HZ3 TRP 16 - HB3 PHE 41 lone 1 64 - 2 - H GLY 97 - HB3 PHE 41 lone 1 41 - 3 - Peak 9578 from cnoeabs.peaks (7.01, 7.19, 127.30 ppm; 4.37 A): 4 out of 5 assignments used, quality = 0.84: H LYS 58 + HD1 TRP 60 OK 62 100 - 62 - 9581/2.6=13, ~10754=13...(17) H ILE 61 + HD1 TRP 60 OK 47 67 - 69 - 6794=13, 5.0/9603=13...(12) H ALA 57 + HD1 TRP 60 OK 14 79 - 18 - 9581/2.6=4, 2.9/9604=2...(7) QD PHE 10 + HD1 TRP 60 OK 10 67 - 15 - 9581/2.6=3, ~9583=2...(6) HE21 GLN 81 - HD1 TRP 60 lone 4 94 - 5 - 9581/2.6=1 Peak 9579 from cnoeabs.peaks (6.88, 7.19, 127.30 ppm; 3.70 A): 5 out of 5 assignments used, quality = 0.86: H TRP 60 + HD1 TRP 60 OK 64 100 - 64 - 5.5=30, 10270/2.6=12...(10) HH2 TRP 80 + HD1 TRP 60 OK 28 100 - 29 - 1879/3.9=5, 5704=5...(9) H ASP 65 + HD1 TRP 60 OK 24 100 - 24 - 6783=5, 10270/2.6=4...(8) HZ PHE 104 + HD1 TRP 60 OK 15 90 - 17 - 10859/3.9=4, 2.2/5723=3...(6) QD PHE 41 + HD1 TRP 60 OK 13 91 - 14 - 9582/2.6=3, 1879/3.9=2...(5) Peak 9587 from cnoeabs.peaks (1.15, 7.26, 125.17 ppm; 4.38 A): 4 out of 10 assignments used, quality = 0.93: QD1 LEU 36 + HH2 TRP 60 OK 81 100 - 82 - 8239/2.5=24...(17) HG3 LYS 13 + HH2 TRP 60 OK 28 100 - 28 - 9606/2.5=6, ~9606=4...(11) HG2 LYS 13 + HH2 TRP 60 OK 28 100 - 28 - 9606/2.5=6, ~9606=4...(11) HB2 LYS 98 + HH2 TRP 60 OK 24 100 - 24 - 9606/2.5=3, 3.8/10142=3...(12) HD3 LYS 52 - HH2 TRP 60 OK 23 100 - 23 - 9606/2.5=4, 2.9/9609=3...(8) HG3 ARG 66 - HH2 TRP 60 OK 15 90 - 17 - 9606/2.5=3, 9598/5.0=2...(6) HD3 LYS 98 - HH2 TRP 60 OK 11 57 - 19 - 3.5/10144=2, 6.3/10142=2...(12) HB VAL 14 - HH2 TRP 60 poor 8 75 - 11 - ~8818=3, 2.1/8817=1...(4) HB2 LEU 12 - HH2 TRP 60 lone 4 82 - 4 - QG2 THR 5 - HH2 TRP 60 lone 2 92 - 2 - Peak 9588 from cnoeabs.peaks (1.63, 7.46, 114.23 ppm; 4.58 A): 3 out of 13 assignments used, quality = 0.94: HD2 LYS 58 + HZ2 TRP 60 OK 87 100 - 88 - 1.8/9574=22, ~10758=19...(21) HD2 LYS 31 + HZ2 TRP 60 OK 31 100 - 31 - 10757/2.8=5, 9572=5...(10) HD3 LYS 31 + HZ2 TRP 60 OK 31 100 - 31 - 10757/2.8=5, 9572=5...(10) HB3 LYS 13 - HZ2 TRP 60 OK 26 85 - 30 - 3.0/9606=6, 3.0/9606=6...(9) HB2 LEU 55 - HZ2 TRP 60 OK 23 91 - 25 - 1.8/9607=4, ~9599=3...(11) HG13 ILE 67 - HZ2 TRP 60 OK 19 82 - 23 - 2.1/9607=4, 10757/2.8=4...(7) HB ILE 28 - HZ2 TRP 60 OK 17 100 - 17 - 3.2/10686=3, 2.1/9607=3...(6) HB2 ARG 66 - HZ2 TRP 60 OK 12 65 - 18 - 2.9/9606=3, ~9597=2...(8) HB3 PRO 43 - HZ2 TRP 60 poor 10 96 - 10 - ~11091=3, 2.3/10895=1...(4) HB ILE 11 - HZ2 TRP 60 lone 9 100 - 9 - 8757/8239=1 HB2 GLN 50 - HZ2 TRP 60 lone 7 100 - 7 - 10757/2.8=1, 9572=1 HB2 ARG 44 - HZ2 TRP 60 lone 6 100 - 6 - HB2 LEU 70 - HZ2 TRP 60 lone 6 93 - 6 - Peak 9603 from cnoeabs.peaks (0.09, 7.19, 127.30 ppm; 5.02 A): 2 out of 3 assignments used, quality = 0.88: QD1 ILE 61 + HD1 TRP 60 OK 84 98 - 86 - 10456/2.6=33...(22) QD1 LEU 15 + HD1 TRP 60 OK 27 77 - 35 - 9601/2.6=10, 9608/5.0=5...(10) QB ALA 22 - HD1 TRP 60 lone 6 59 - 10 - 9601/2.6=2, 10455/5.5=2 Peak 9604 from cnoeabs.peaks (1.47, 7.19, 127.30 ppm; 5.95 A): 2 out of 10 assignments used, quality = 0.98: HG3 LYS 58 + HD1 TRP 60 OK 94 100 - 95 - 11091/2.6=31, ~10758=28...(20) HB2 LEU 36 + HD1 TRP 60 OK 70 96 - 72 - ~10352=31, ~9598=14...(12) QB ALA 57 - HD1 TRP 60 OK 31 73 - 43 - 3.7/9578=19, 4.4/9568=9...(9) HD2 LYS 13 - HD1 TRP 60 OK 24 100 - 24 - ~9598=5, 9595/2.6=5...(5) HD3 LYS 13 - HD1 TRP 60 OK 24 100 - 24 - ~9598=5, 9595/2.6=5...(5) HG2 PRO 43 - HD1 TRP 60 OK 21 100 - 21 - 11091/2.6=7, 2.3/9248=4...(5) HB ILE 77 - HD1 TRP 60 OK 12 98 - 12 - ~10756=2, 9595/2.6=1 HB2 LEU 109 - HD1 TRP 60 OK 12 100 - 12 - 3.1/11239=2, 9595/2.6=1 HB3 LEU 51 - HD1 TRP 60 OK 11 98 - 11 - 9403/3.9=2, 9595/2.6=1 QB ALA 45 - HD1 TRP 60 lone 8 100 - 8 - 2.1/5639=1 Peak 9605 from cnoeabs.peaks (1.36, 7.46, 114.23 ppm; 5.42 A): 1 out of 10 assignments used, quality = 0.96: HD3 LYS 58 + HZ2 TRP 60 OK 96 100 - 96 - 10758/2.8=36, 9574=28...(24) HG3 LYS 31 - HZ2 TRP 60 OK 31 100 - 31 - 9596/2.8=5, 3.0/9588=4...(10) HB3 LYS 52 - HZ2 TRP 60 OK 23 77 - 29 - 2.9/9607=5, 3.4/9606=4...(10) HG LEU 83 - HZ2 TRP 60 OK 22 97 - 22 - 2.1/10588=4, 9596/2.8=3...(10) QB ALA 64 - HZ2 TRP 60 OK 17 99 - 18 - 9596/2.8=4, 10779/5.0=3...(7) HB2 LYS 88 - HZ2 TRP 60 OK 14 84 - 16 - 9596/2.8=2, 4.8/9575=2...(6) HG3 LYS 84 - HZ2 TRP 60 lone 9 99 - 9 - 9596/2.8=2, 10779/5.0=1, ~9596=1 HG LEU 17 - HZ2 TRP 60 lone 9 94 - 9 - 9596/2.8=2, 10779/5.0=1 HD3 LYS 84 - HZ2 TRP 60 lone 9 100 - 8 - 9596/2.8=2, ~9596=1, 10779/5.0=1 QB ALA 3 - HZ2 TRP 60 lone 2 92 - 3 - Peak 9606 from cnoeabs.peaks (1.16, 7.46, 114.23 ppm; 3.68 A): 6 out of 9 assignments used, quality = 0.92: QD1 LEU 36 + HZ2 TRP 60 OK 77 100 - 77 - 8239=26, 10352/2.8=22...(18) HG3 LYS 13 + HZ2 TRP 60 OK 25 100 - 25 - 9598/2.8=4, 9587/2.5=3...(10) HG2 LYS 13 + HZ2 TRP 60 OK 25 100 - 25 - 9598/2.8=4, 9587/2.5=3...(10) HD3 LYS 52 + HZ2 TRP 60 OK 17 100 - 17 - 9598/2.8=3, 9587/2.5=2...(7) HB2 LYS 98 + HZ2 TRP 60 OK 15 99 - 15 - 9587/2.5=3, 9598/2.8=2 HG3 ARG 66 + HZ2 TRP 60 OK 14 88 - 17 - 9598/2.8=3, ~9597=2...(6) HB VAL 14 - HZ2 TRP 60 lone 5 73 - 6 - HB2 LEU 12 - HZ2 TRP 60 lone 3 84 - 4 - QG2 THR 5 - HZ2 TRP 60 lone 1 91 - 1 - Peak 9607 from cnoeabs.peaks (0.79, 7.46, 114.23 ppm; 4.77 A): 3 out of 12 assignments used, quality = 0.94: QD2 LEU 36 + HZ2 TRP 60 OK 90 100 - 90 - 2.1/8239=26, ~10352=24...(21) HG2 LYS 52 + HZ2 TRP 60 OK 27 100 - 27 - 2.9/9606=4, 9609/2.5=4...(9) HB3 LEU 55 + HZ2 TRP 60 OK 26 90 - 29 - 9599/2.8=4, 9609/2.5=4...(12) QD1 ILE 67 - HZ2 TRP 60 OK 26 99 - 26 - 9599/2.8=4, 9609/2.5=3...(11) QG2 ILE 28 - HZ2 TRP 60 OK 19 99 - 19 - 3.2/10686=4, 9599/2.8=3...(5) QG2 ILE 90 - HZ2 TRP 60 OK 11 99 - 11 - 3.2/10686=4, 9609/2.5=1 QG2 VAL 69 - HZ2 TRP 60 OK 11 98 - 11 - 9609/2.5=2, 9599/2.8=2 QG2 ILE 23 - HZ2 TRP 60 poor 10 98 - 10 - 9599/2.8=1, 9609/2.5=1 QD1 ILE 11 - HZ2 TRP 60 lone 7 85 - 9 - 9609/2.5=1, 9599/2.8=1 QD1 ILE 23 - HZ2 TRP 60 lone 5 63 - 8 - QD2 LEU 109 - HZ2 TRP 60 lone 4 63 - 6 - QG1 VAL 29 - HZ2 TRP 60 lone 3 59 - 4 - 9609/2.5=1 Peak 9608 from cnoeabs.peaks (0.08, 7.46, 114.23 ppm; 5.61 A): 2 out of 2 assignments used, quality = 0.90: QD1 ILE 61 + HZ2 TRP 60 OK 86 95 - 91 - 10456/2.8=37, 9640=32...(18) QD1 LEU 15 + HZ2 TRP 60 OK 26 70 - 37 - 9601/2.8=11, 9610/2.5=8...(10) Peak 9609 from cnoeabs.peaks (0.79, 7.26, 125.17 ppm; 6.00 A): 2 out of 12 assignments used, quality = 0.95: QD2 LEU 36 + HH2 TRP 60 OK 92 100 - 92 - ~8239=24, 9146/2.5=24...(22) HG2 LYS 52 + HH2 TRP 60 OK 34 100 - 34 - 9607/2.5=5, 2.9/9587=5...(11) HB3 LEU 55 - HH2 TRP 60 OK 32 94 - 34 - 3.1/9493=5, 9607/2.5=5...(11) QD1 ILE 67 - HH2 TRP 60 OK 29 97 - 30 - 9607/2.5=5, 9599/5.0=4...(9) QG2 ILE 28 - HH2 TRP 60 OK 22 100 - 22 - 9607/2.5=4, ~10686=4...(6) QG2 VAL 69 - HH2 TRP 60 OK 18 99 - 18 - 9607/2.5=2, ~11085=2...(5) QG2 ILE 90 - HH2 TRP 60 OK 14 100 - 13 - ~10686=4, 9607/2.5=2, 9599/5.0=1 QG2 ILE 23 - HH2 TRP 60 OK 12 96 - 12 - 9607/2.5=2, 9599/5.0=1 QD1 ILE 11 - HH2 TRP 60 OK 11 91 - 13 - 9607/2.5=1, 9599/5.0=1...(5) QG1 VAL 29 - HH2 TRP 60 OK 10 68 - 15 - 9077/10832=5...(4) QD1 ILE 23 - HH2 TRP 60 poor 9 71 - 12 - ~9607=1, ~9607=1, 9607/2.5=1 QD2 LEU 109 - HH2 TRP 60 lone 5 71 - 7 - Peak 9610 from cnoeabs.peaks (0.08, 7.26, 125.17 ppm; 5.78 A): 2 out of 2 assignments used, quality = 0.86: QD1 ILE 61 + HH2 TRP 60 OK 82 95 - 86 - 9608/2.5=31...(20) QD1 LEU 15 + HH2 TRP 60 OK 23 70 - 33 - 9608/2.5=9, 9601/5.0=8...(7) Peak 9611 from cnoeabs.peaks (1.12, 7.22, 122.45 ppm; 6.00 A): 8 out of 11 assignments used, quality = 0.90: QD1 LEU 36 + HZ3 TRP 60 OK 54 71 - 77 - 10352/5.9=22...(14) QG2 THR 8 + HZ3 TRP 60 OK 26 71 - 36 - 2.1/8021=8, 8024=6...(10) HD3 LYS 98 + HZ3 TRP 60 OK 24 100 - 24 - ~9587=3, ~9587=3...(8) HB2 LYS 98 + HZ3 TRP 60 OK 19 77 - 24 - ~10143=2, ~10145=2...(13) HB VAL 14 + HZ3 TRP 60 OK 17 100 - 17 - 2.1/8818=5, ~8817=3...(5) HG3 ARG 66 + HZ3 TRP 60 OK 16 96 - 17 - ~11086=2, 9598/5.9=2...(6) HG3 LYS 13 + HZ3 TRP 60 OK 16 73 - 22 - ~9587=5, ~9587=5...(6) HG2 LYS 13 + HZ3 TRP 60 OK 16 73 - 22 - ~9587=5, ~9587=5...(6) HB2 LEU 51 - HZ3 TRP 60 lone 9 97 - 9 - 10325/10833=2, 8168/10811=1 HG LEU 51 - HZ3 TRP 60 lone 7 100 - 7 - 10325/10833=2, 8168/10811=1 QG2 THR 5 - HZ3 TRP 60 lone 3 94 - 3 - Peak 9612 from cnoeabs.peaks (0.82, 4.51, 55.39 ppm; 5.45 A): 10 out of 38 assignments used, quality = 0.84: QD1 ILE 67 + HA TRP 60 OK 42 95 - 44 - 3.1/8436=7, 4.2/1872=6...(14) QD2 LEU 36 + HA TRP 60 OK 26 81 - 32 - 9149/4.5=8, 9146/7.7=7...(7) HG LEU 15 + HA TRP 60 OK 16 88 - 18 - ~10455=4, ~8821=3...(5) HG2 LYS 52 + HA TRP 60 OK 13 85 - 15 - 9599/6.4=2, 3.8/9425=1...(5) QG2 VAL 69 + HA TRP 60 OK 12 59 - 20 - 4.2/6940=3, 4.0/6925=3...(7) QG2 ILE 23 + HA GLN 89 OK 11 69 - 16 - 619/3.6=4, ~7570=2...(5) QG2 VAL 102 + HA TRP 60 OK 11 91 - 12 - 10829/4.5=2, 11147/3.0=1...(4) QD1 LEU 12 + HA GLN 89 OK 11 54 - 20 - ~7570=2, ~7573=2...(8) QD2 LEU 17 + HA TRP 60 OK 11 85 - 13 - 10829/4.5=2, 11147/3.0=2 QD1 LEU 17 + HA TRP 60 OK 10 94 - 11 - 11239/4.5=2, ~11147=2...(4) HB2 LYS 84 - HA GLN 89 poor 10 64 - 15 - ~7570=3, ~7573=3...(4) QG2 ILE 90 - HA GLN 89 poor 10 41 - 24 - 619/3.6=9, ~9486=2...(5) QG2 ILE 23 - HA TRP 60 lone 8 96 - 8 - QG2 VAL 25 - HA GLN 89 poor 6 52 - 12 - ~3423=3, ~7569=3, 2.1/3414=1 QD1 ILE 67 - HA GLN 89 lone 6 67 - 9 - 3.1/8436=1 HB2 LYS 84 - HA TRP 60 lone 5 92 - 5 - 11239/4.5=1 QD1 LEU 109 - HA GLN 89 lone 5 60 - 8 - 3042/2.9=1 QD1 LEU 109 - HA TRP 60 lone 5 88 - 6 - 10741/3.6=2, 11239/4.5=1 QD1 LEU 17 - HA GLN 89 lone 5 66 - 7 - QD2 LEU 17 - HA GLN 89 lone 5 58 - 8 - QG2 ILE 28 - HA TRP 60 lone 5 65 - 7 - 9599/6.4=1 QD2 LEU 36 - HA GLN 89 lone 5 54 - 8 - 7611/3.6=2 QG2 VAL 69 - HA GLN 89 poor 5 38 - 12 - ~9814=2, 4.2/6940=1...(4) QG2 ILE 90 - HA TRP 60 lone 4 63 - 7 - 4.0/7602=2 HG2 LYS 52 - HA GLN 89 lone 4 58 - 7 - QG2 VAL 25 - HA TRP 60 lone 4 79 - 5 - 11239/4.5=1 QD1 LEU 51 - HA TRP 60 lone 4 59 - 6 - ~9403=1, ~9405=1 QG2 VAL 102 - HA GLN 89 lone 4 63 - 6 - QG2 ILE 11 - HA GLN 89 lone 4 47 - 7 - QG2 ILE 11 - HA TRP 60 lone 3 71 - 4 - QD1 LEU 12 - HA TRP 60 lone 3 81 - 4 - QG2 ILE 28 - HA GLN 89 lone 3 42 - 7 - 7611/3.6=2 QG2 VAL 6 - HA TRP 60 lone 2 92 - 3 - QG1 VAL 6 - HA TRP 60 lone 2 85 - 3 - HG LEU 15 - HA GLN 89 lone 2 60 - 3 - QG2 VAL 6 - HA GLN 89 lone 1 64 - 2 - QG1 VAL 6 - HA GLN 89 lone 1 58 - 2 - QD1 LEU 51 - HA GLN 89 lone 1 38 - 3 - Peak 9616 from cnoeabs.peaks (0.79, 0.34, 15.66 ppm; 3.89 A): 3 out of 12 assignments used, quality = 0.94: QD2 LEU 36 + QG2 ILE 61 OK 73 100 - 73 - 8249/3.3=25, 8248=14...(22) HB3 LEU 55 + QG2 ILE 61 OK 67 92 - 73 - 1677=12, 1.8/1668=10...(28) QD1 ILE 67 + QG2 ILE 61 OK 33 98 - 34 - 11166/2.1=4, 8374/3.3=3...(10) HG2 LYS 52 - QG2 ILE 61 OK 29 100 - 29 - 8374/3.3=3, 2.9/8369=3...(9) QG2 VAL 69 - QG2 ILE 61 OK 23 99 - 24 - 8455/9624=2, 8460/4.0=2...(7) QG2 ILE 28 - QG2 ILE 61 OK 17 100 - 17 - 8374/3.3=2, 3.2/1917=1 QG2 ILE 23 - QG2 ILE 61 OK 11 97 - 11 - 3.2/8370=1, 8374/3.3=1 QD1 ILE 11 - QG2 ILE 61 lone 8 88 - 9 - QD1 ILE 23 - QG2 ILE 61 lone 6 68 - 9 - 2.1/8370=2 QG2 ILE 90 - QG2 ILE 61 lone 6 99 - 6 - QD2 LEU 109 - QG2 ILE 61 lone 3 68 - 5 - QG1 VAL 29 - QG2 ILE 61 lone 2 63 - 3 - Peak 9617 from cnoeabs.peaks (0.79, 0.04, 25.69 ppm; 5.55 A): 4 out of 24 assignments used, quality = 1.00: QD2 LEU 36 + HG12 ILE 61 OK 84 100 - 84 - 8249/2.1=36, ~8251=32...(16) QD2 LEU 36 + HG13 ILE 61 OK 84 100 - 84 - 8249/2.1=36, ~8251=32...(16) HB3 LEU 55 + HG12 ILE 61 OK 82 90 - 91 - ~8351=23, 3.1/11009=17...(30) HB3 LEU 55 + HG13 ILE 61 OK 81 89 - 91 - ~8351=23, 3.1/11009=17...(30) QD1 ILE 67 - HG12 ILE 61 OK 43 99 - 44 - 9616/3.2=5, 8374/2.1=5...(20) QD1 ILE 67 - HG13 ILE 61 OK 43 99 - 44 - 9616/3.2=5, 8374/2.1=5...(20) HG2 LYS 52 - HG12 ILE 61 OK 35 100 - 35 - 9616/3.2=5, 8374/2.1=4...(17) HG2 LYS 52 - HG13 ILE 61 OK 35 100 - 35 - 9616/3.2=5, 8374/2.1=4...(17) QG2 VAL 69 - HG12 ILE 61 OK 21 98 - 21 - 9616/3.2=4, 8460/4.6=3...(9) QG2 VAL 69 - HG13 ILE 61 OK 21 98 - 21 - 9616/3.2=4, 8460/4.6=3...(9) QG2 ILE 28 - HG12 ILE 61 OK 20 99 - 20 - 9616/3.2=3, ~9621=3...(6) QG2 ILE 28 - HG13 ILE 61 OK 20 99 - 20 - 9616/3.2=3, ~9621=3...(6) QG2 ILE 23 - HG12 ILE 61 OK 13 98 - 14 - 8374/2.1=2, ~8926=2...(5) QG2 ILE 23 - HG13 ILE 61 OK 13 98 - 14 - 8374/2.1=2, ~8926=2...(5) QD1 ILE 23 - HG12 ILE 61 poor 7 63 - 12 - ~8370=2, ~10913=2...(5) QD1 ILE 23 - HG13 ILE 61 poor 7 63 - 12 - ~8370=2, ~10913=2...(5) QD1 ILE 11 - HG12 ILE 61 lone 7 85 - 8 - 9616/3.2=1, 8374/2.1=1 QD1 ILE 11 - HG13 ILE 61 lone 7 85 - 8 - 9616/3.2=1, 8374/2.1=1 QG2 ILE 90 - HG12 ILE 61 lone 6 99 - 6 - QG2 ILE 90 - HG13 ILE 61 lone 6 99 - 6 - QD2 LEU 109 - HG12 ILE 61 lone 4 63 - 6 - QD2 LEU 109 - HG13 ILE 61 lone 4 63 - 6 - QG1 VAL 29 - HG12 ILE 61 lone 2 59 - 3 - QG1 VAL 29 - HG13 ILE 61 lone 2 59 - 3 - Peak 9619 from cnoeabs.peaks (1.57, 1.27, 37.07 ppm; 4.30 A): 5 out of 14 assignments used, quality = 1.00: QB ALA 62 + HB ILE 61 OK 93 100 - 93 - 1951/4.4=30, 8389/3.0=30...(21) HB3 LYS 58 + HB ILE 61 OK 85 91 - 93 - 1.8/1910=16, ~9547=14...(38) HB2 ARG 66 + HB ILE 61 OK 79 96 - 82 - ~9624=13, ~8370=10...(33) HG LEU 36 + HB ILE 61 OK 70 99 - 70 - ~8249=16, ~8251=15...(18) HB2 LEU 55 + HB ILE 61 OK 59 77 - 77 - ~8351=9, 3.1/1910=9...(30) HG13 ILE 67 - HB ILE 61 OK 26 87 - 30 - 2.1/11166=4, ~9616=3...(16) HB3 LYS 13 - HB ILE 61 OK 17 84 - 20 - ~10768=3, 8371/2.1=2...(5) HB3 LEU 83 - HB ILE 61 OK 16 95 - 17 - ~9625=2, ~8380=2...(6) HG13 ILE 77 - HB ILE 61 OK 13 100 - 12 - ~9976=1, 8371/2.1=1...(4) HG3 ARG 44 - HB ILE 61 lone 8 100 - 8 - HG2 ARG 44 - HB ILE 61 lone 8 100 - 8 - HB2 LEU 70 - HB ILE 61 lone 7 73 - 9 - ~9511=1 HB3 LEU 109 - HB ILE 61 lone 6 93 - 7 - HG LEU 109 - HB ILE 61 lone 3 59 - 5 - Peak 9621 from cnoeabs.peaks (0.98, 0.10, 14.62 ppm; 5.24 A): 6 out of 9 assignments used, quality = 0.89: QG1 VAL 25 + QD1 ILE 61 OK 50 100 - 50 - 8949=14, 8947/3.3=6...(14) HB2 LEU 15 + QD1 ILE 61 OK 37 90 - 41 - 377=5, ~1913=5, ~1921=5...(14) QG2 THR 37 + QD1 ILE 61 OK 37 94 - 39 - 8258/3.3=8, 8258/8351=6...(13) HG3 LYS 52 + QD1 ILE 61 OK 21 59 - 35 - 2.9/8376=5, 2.9/8375=5...(14) HG13 ILE 28 + QD1 ILE 61 OK 20 85 - 23 - 3.2/8374=2, 8247/8249=2...(9) QG1 VAL 14 + QD1 ILE 61 OK 12 75 - 16 - 4.2/11187=2, 8949=2...(5) QG1 VAL 76 - QD1 ILE 61 lone 6 61 - 10 - 2.1/8351=1 QG2 THR 74 - QD1 ILE 61 lone 6 95 - 6 - QG2 THR 33 - QD1 ILE 61 lone 4 61 - 6 - Peak 9622 from cnoeabs.peaks (1.47, 0.10, 14.62 ppm; 4.07 A): 3 out of 10 assignments used, quality = 0.99: HG3 LYS 58 + QD1 ILE 61 OK 94 100 - 94 - 1.8/9549=24, 3.0/9551=21...(42) HB2 LEU 36 + QD1 ILE 61 OK 67 99 - 68 - 3.1/8249=27, 3.1/8251=27...(18) QB ALA 57 + QD1 ILE 61 OK 48 81 - 59 - 3.7/9545=19, 4.4/9632=12...(18) HD2 LYS 13 - QD1 ILE 61 OK 24 99 - 24 - 3.8/10768=3, 3.0/8376=3...(7) HD3 LYS 13 - QD1 ILE 61 OK 24 99 - 24 - 3.8/10768=3, 3.0/8376=3...(7) HG2 PRO 43 - QD1 ILE 61 OK 20 99 - 20 - 9550=4, 2.3/1940=2...(6) HB ILE 77 - QD1 ILE 61 OK 12 99 - 12 - 3.0/9548=1 HB2 LEU 109 - QD1 ILE 61 lone 9 99 - 9 - HB3 LEU 51 - QD1 ILE 61 lone 8 96 - 8 - ~9624=1 QB ALA 45 - QD1 ILE 61 lone 6 100 - 6 - Peak 9623 from cnoeabs.peaks (2.80, 0.34, 15.66 ppm; 5.08 A): 2 out of 8 assignments used, quality = 0.93: HD2 ARG 66 + QG2 ILE 61 OK 87 100 - 87 - 5.3/9624=18, 5.8/8384=16...(30) HB2 PHE 10 + QG2 ILE 61 OK 47 94 - 50 - 1.8/8373=12...(8) HE3 LYS 52 - QG2 ILE 61 OK 25 100 - 25 - 3.8/9616=4, 3.0/8369=4...(6) HG2 GLN 81 - QG2 ILE 61 OK 18 88 - 21 - 3.0/8373=5, 1.8/8372=3...(6) HB2 TRP 48 - QG2 ILE 61 poor 9 94 - 10 - 4.2/8383=3, 6.5/11038=1 HE3 LYS 84 - QG2 ILE 61 lone 6 100 - 6 - HB2 ASN 108 - QG2 ILE 61 lone 4 87 - 5 - HB3 ASN 108 - QG2 ILE 61 lone 4 82 - 5 - Peak 9624 from cnoeabs.peaks (3.45, 0.34, 15.66 ppm; 4.00 A): 3 out of 6 assignments used, quality = 0.77: HA ARG 66 + QG2 ILE 61 OK 70 100 - 70 - 3.0/8384=21, 8422=15...(19) HA GLN 49 + QG2 ILE 61 OK 14 100 - 14 - 4.0/8372=3, 5.5/8384=3 HA LEU 51 + QG2 ILE 61 OK 12 96 - 13 - 6858/8384=2, 3.0/8369=1 HB3 TRP 80 - QG2 ILE 61 lone 6 92 - 7 - 4.2/11038=2 HA ALA 95 - QG2 ILE 61 lone 4 91 - 5 - HB2 SER 38 - QG2 ILE 61 lone 3 68 - 5 - 1.8/9625=1 Peak 9625 from cnoeabs.peaks (3.68, 0.34, 15.66 ppm; 4.72 A): 6 out of 12 assignments used, quality = 0.81: HA LEU 55 + QG2 ILE 61 OK 50 75 - 67 - 8380/3.3=12, 3.0/1677=11...(22) HA GLU 63 + QG2 ILE 61 OK 30 100 - 30 - 1962/8384=6, 9662/2.1=3...(8) HA LEU 83 + QG2 ILE 61 OK 17 99 - 17 - 8380/3.3=3, 3.0/8371=1 HA GLN 96 + QG2 ILE 61 OK 15 93 - 16 - 8380/3.3=3, 3.0/8370=2, 1659=1 HA GLN 50 + QG2 ILE 61 OK 12 90 - 13 - 8380/3.3=2 HB3 PHE 79 + QG2 ILE 61 OK 11 99 - 11 - 4.4/11038=2, 9992/4.0=1 HD2 PRO 35 - QG2 ILE 61 poor 9 93 - 10 - 8380/3.3=2, 9163/8250=1 HB3 SER 38 - QG2 ILE 61 lone 7 87 - 8 - 1.8/9624=1 HB3 SER 9 - QG2 ILE 61 lone 6 81 - 8 - HB2 SER 9 - QG2 ILE 61 lone 6 77 - 7 - HA2 GLY 97 - QG2 ILE 61 lone 4 99 - 4 - HB3 SER 34 - QG2 ILE 61 lone 2 87 - 3 - Peak 9626 from cnoeabs.peaks (4.20, 0.34, 15.66 ppm; 5.37 A): 2 out of 10 assignments used, quality = 0.97: HA ALA 62 + QG2 ILE 61 OK 93 96 - 97 - 3.0/1922=40, 2.1/8393=28...(20) HA ALA 57 + QG2 ILE 61 OK 50 70 - 72 - 3.6/6747=15, 2.1/9544=13...(17) HA HIS 59 - QG2 ILE 61 OK 37 99 - 38 - 10443/4.0=17...(4) HA GLN 72 - QG2 ILE 61 OK 18 88 - 21 - 4.1/8373=4, 9633/3.2=3...(5) HA ALA 47 - QG2 ILE 61 lone 6 82 - 7 - 2.9/8384=2 HB THR 5 - QG2 ILE 61 lone 5 98 - 5 - HA SER 38 - QG2 ILE 61 lone 4 59 - 7 - 3.0/9625=2, 3.0/9624=1 HB THR 74 - QG2 ILE 61 lone 4 84 - 5 - 9628/4.0=1 HA VAL 29 - QG2 ILE 61 lone 4 70 - 5 - ~6370=1 HA3 GLY 106 - QG2 ILE 61 lone 2 71 - 2 - Peak 9627 from cnoeabs.peaks (4.54, 0.34, 15.66 ppm; 4.86 A): 3 out of 9 assignments used, quality = 0.82: HA ASP 65 + QG2 ILE 61 OK 64 99 - 65 - 3.6/8384=24, 3.0/8373=18...(9) HA TRP 60 + QG2 ILE 61 OK 45 79 - 57 - 3.6/6801=22, 3.0/8382=11...(10) HA TYR 39 + QG2 ILE 61 OK 10 96 - 10 - 9200/3.3=3, ~9201=2...(4) HA ASN 68 - QG2 ILE 61 lone 6 77 - 8 - 6855/8384=1 HA ILE 11 - QG2 ILE 61 lone 5 75 - 6 - HA ASP 18 - QG2 ILE 61 lone 4 96 - 4 - HA ALA 45 - QG2 ILE 61 lone 3 82 - 4 - HA GLN 89 - QG2 ILE 61 lone 2 65 - 3 - HA PRO 100 - QG2 ILE 61 lone 1 59 - 2 - Peak 9632 from cnoeabs.peaks (4.09, 0.10, 14.62 ppm; 4.97 A): 1 out of 5 assignments used, quality = 0.94: HA LYS 58 + QD1 ILE 61 OK 94 96 - 98 - 9546=30, 3.0/9545=30...(40) HB THR 8 - QD1 ILE 61 OK 14 99 - 14 - 8021/11040=3...(4) HA ASP 53 - QD1 ILE 61 OK 11 99 - 12 - 9447/9545=2, 1761/9547=1...(5) HA VAL 6 - QD1 ILE 61 OK 10 100 - 10 - 1816/9551=2, 1783/9549=1...(4) HA GLU 110 - QD1 ILE 61 lone 6 68 - 9 - 6746/9545=1, 1761/9547=1...(4) Peak 9633 from cnoeabs.peaks (4.20, 3.90, 61.22 ppm; 4.33 A): 4 out of 10 assignments used, quality = 0.93: HA ALA 62 + HA ILE 61 OK 85 96 - 89 - 3.0/1906=39, 2.1/8389=35...(14) HA ALA 57 + HA ILE 61 OK 31 70 - 45 - ~9543=7, 3.0/1899=6...(15) HA HIS 59 + HA ILE 61 OK 25 99 - 25 - 10443/2.9=15, 9626/3.2=4...(4) HA GLN 72 + HA ILE 61 OK 12 88 - 14 - 9628/2.9=3, 6814/3.6=2 HB THR 74 - HA ILE 61 lone 3 84 - 3 - HB THR 5 - HA ILE 61 lone 3 98 - 3 - HA ALA 47 - HA ILE 61 lone 3 82 - 3 - HA VAL 29 - HA ILE 61 lone 2 70 - 3 - HA SER 38 - HA ILE 61 lone 2 59 - 3 - HA3 GLY 106 - HA ILE 61 lone 1 71 - 1 - Peak 9634 from cnoeabs.peaks (7.30, 3.90, 61.22 ppm; 4.08 A): 6 out of 13 assignments used, quality = 0.84: HZ PHE 10 + HA ILE 61 OK 48 96 - 50 - 10798/3.2=9, 11045/4.2=9...(11) HE3 TRP 60 + HA ILE 61 OK 47 100 - 47 - 6795/2.9=8, 9639/4.2=7...(11) HE3 TRP 80 + HA ILE 61 OK 17 100 - 17 - 2.5/9635=4, 6795/2.9=4...(7) QD PHE 99 + HA ILE 61 OK 12 100 - 12 - 6795/2.9=2, 10731/3.0=2...(6) QE PHE 104 + HA ILE 61 OK 12 100 - 12 - 6795/2.9=3, ~6794=2...(6) HZ2 TRP 48 + HA ILE 61 OK 12 96 - 12 - 5.0/9297=3, 6795/2.9=2...(6) QE PHE 79 - HA ILE 61 lone 10 100 - 10 - 6795/2.9=2, 2.2/9635=2...(6) HE3 TRP 48 - HA ILE 61 poor 9 73 - 13 - 9297=2, 6795/2.9=2...(6) HE22 GLN 81 - HA ILE 61 lone 6 79 - 8 - 9643/3.6=1, 11038/3.2=1 H ASN 20 - HA ILE 61 lone 4 100 - 4 - 6795/2.9=1 HZ3 TRP 42 - HA ILE 61 lone 3 73 - 4 - HH2 TRP 42 - HA ILE 61 lone 2 81 - 2 - HE22 GLN 86 - HA ILE 61 lone 1 73 - 1 - Peak 9635 from cnoeabs.peaks (7.24, 3.90, 61.22 ppm; 4.48 A): 7 out of 9 assignments used, quality = 0.92: QE PHE 10 + HA ILE 61 OK 56 96 - 58 - 11040/4.2=11...(13) HZ3 TRP 60 + HA ILE 61 OK 47 96 - 49 - 2.5/9634=10, 8381/4.2=8...(14) HH2 TRP 60 + HA ILE 61 OK 39 88 - 45 - 9610/4.2=12, 8383/3.2=8...(10) HZ3 TRP 80 + HA ILE 61 OK 25 93 - 27 - ~6790=4, 6794/2.9=4...(10) HE3 TRP 48 + HA ILE 61 OK 11 63 - 17 - 9297=3, 8383/3.2=2...(8) H PHE 99 + HA ILE 61 OK 11 90 - 12 - 8383/3.2=2, 9644/3.6=2...(5) HZ PHE 79 + HA ILE 61 OK 11 97 - 11 - 2.2/9634=2, 9644/3.6=1...(5) HD21 ASN 85 - HA ILE 61 lone 2 85 - 2 - HE22 GLN 86 - HA ILE 61 lone 2 63 - 3 - Peak 9637 from cnoeabs.peaks (7.25, 0.03, 25.69 ppm; 5.17 A): 6 out of 20 assignments used, quality = 1.00: QE PHE 10 + HG12 ILE 61 OK 80 100 - 80 - 11040/2.1=21, ~11045=16...(16) QE PHE 10 + HG13 ILE 61 OK 80 100 - 80 - 11040/2.1=21, ~11045=16...(16) HH2 TRP 60 + HG13 ILE 61 OK 75 98 - 77 - 9610/2.1=25, ~9640=20...(12) HH2 TRP 60 + HG12 ILE 61 OK 75 98 - 77 - 9610/2.1=25, ~9640=20...(12) HZ3 TRP 60 + HG13 ILE 61 OK 65 84 - 78 - ~9610=18, ~9610=17...(16) HZ3 TRP 60 + HG12 ILE 61 OK 64 83 - 77 - ~9610=18, ~9610=17...(17) HE3 TRP 48 - HG13 ILE 61 OK 17 84 - 21 - 9297/3.8=4, 8383/3.2=3...(8) HE3 TRP 48 - HG12 ILE 61 OK 17 83 - 21 - 9297/3.8=4, 8383/3.2=3...(8) HZ3 TRP 80 - HG13 ILE 61 OK 16 77 - 21 - 9635/3.8=4, ~11092=4...(7) HZ3 TRP 80 - HG12 ILE 61 OK 16 77 - 21 - 9635/3.8=4, ~11092=4...(7) H PHE 99 - HG13 ILE 61 OK 14 99 - 14 - 8383/3.2=3, 8381/2.1=2...(5) H PHE 99 - HG12 ILE 61 OK 14 98 - 14 - 8383/3.2=3, 8381/2.1=2...(5) HZ PHE 79 - HG12 ILE 61 OK 11 100 - 11 - 8383/3.2=2, 9635/3.8=2...(5) HZ PHE 79 - HG13 ILE 61 OK 11 100 - 11 - 8383/3.2=2, 9635/3.8=2...(5) HH2 TRP 42 - HG13 ILE 61 lone 3 77 - 4 - HH2 TRP 42 - HG12 ILE 61 lone 3 77 - 4 - HE22 GLN 86 - HG13 ILE 61 lone 3 84 - 3 - HE22 GLN 86 - HG12 ILE 61 lone 3 83 - 3 - HD21 ASN 85 - HG13 ILE 61 lone 2 65 - 3 - HD21 ASN 85 - HG12 ILE 61 lone 2 65 - 3 - Peak 9639 from cnoeabs.peaks (7.32, 0.10, 14.62 ppm; 3.72 A): 4 out of 12 assignments used, quality = 0.81: HE3 TRP 60 + QD1 ILE 61 OK 54 93 - 58 - 5.3/10456=11, 5.0/9640=9...(15) HZ PHE 10 + QD1 ILE 61 OK 48 100 - 48 - 11045=8, 2.2/11040=8...(13) QD PHE 99 + QD1 ILE 61 OK 12 94 - 12 - 11038/3.3=1, 10731/3.2=1 HE3 TRP 80 + QD1 ILE 61 OK 10 94 - 11 - 2.5/8381=2, 4.3/11092=2...(5) HZ2 TRP 48 - QD1 ILE 61 lone 10 100 - 10 - 11038/3.3=2, 9634/4.2=1 QE PHE 104 - QD1 ILE 61 lone 9 99 - 9 - 6795/5.0=2, 11038/3.3=1...(4) QE PHE 79 - QD1 ILE 61 lone 8 98 - 8 - 11038/3.3=1, 2.2/8381=1 HE22 GLN 81 - QD1 ILE 61 lone 5 97 - 5 - 11038/3.3=2 H ASN 20 - QD1 ILE 61 lone 4 99 - 4 - HZ3 TRP 42 - QD1 ILE 61 lone 3 95 - 4 - HE22 GLN 50 - QD1 ILE 61 lone 3 73 - 4 - 5.7/8380=1 HH2 TRP 16 - QD1 ILE 61 lone 3 63 - 4 - 2.5/9640=2 Peak 9640 from cnoeabs.peaks (7.47, 0.10, 14.62 ppm; 4.77 A): 3 out of 5 assignments used, quality = 0.87: HZ2 TRP 60 + QD1 ILE 61 OK 82 100 - 82 - 2.8/9601=30, 9608=22...(17) H VAL 25 + QD1 ILE 61 OK 18 93 - 19 - 4.0/8949=7, 8239/8251=4...(4) HZ2 TRP 16 + QD1 ILE 61 OK 12 100 - 12 - 9574/9551=2, 11238/9550=1 HZ3 TRP 16 - QD1 ILE 61 lone 5 84 - 6 - HE22 GLN 89 - QD1 ILE 61 lone 2 65 - 4 - Peak 9646 from cnoeabs.peaks (7.83, 1.58, 18.56 ppm; 3.94 A): 3 out of 4 assignments used, quality = 0.69: H ARG 66 + QB ALA 62 OK 58 100 - 58 - 4.6/8386=13, 3.6/9651=11...(13) HE22 GLN 49 + QB ALA 62 OK 16 100 - 16 - 3.5/9652=3, 6838/10459=2...(7) H THR 37 + QB ALA 62 OK 13 98 - 13 - 6451=3, 6838/10459=2...(5) H ALA 47 - QB ALA 62 lone 5 82 - 6 - Peak 9647 from cnoeabs.peaks (7.25, 1.58, 18.56 ppm; 5.58 A): 4 out of 10 assignments used, quality = 0.75: QE PHE 10 + QB ALA 62 OK 34 100 - 34 - 9644/2.9=9, ~9643=8...(7) HZ3 TRP 60 + QB ALA 62 OK 33 84 - 40 - 9644/2.9=8, ~9643=7...(9) HH2 TRP 60 + QB ALA 62 OK 33 98 - 34 - 9644/2.9=8, 11086=6...(10) HZ3 TRP 80 + QB ALA 62 OK 17 77 - 22 - 9644/2.9=5, 2.4/8386=4...(6) HE3 TRP 48 - QB ALA 62 poor 9 84 - 11 - 9644/2.9=2, 9297/8389=2 H PHE 99 - QB ALA 62 lone 9 99 - 9 - 9644/2.9=3 HZ PHE 79 - QB ALA 62 lone 8 100 - 8 - 9644/2.9=2, ~9643=2 HE22 GLN 86 - QB ALA 62 lone 4 84 - 5 - HH2 TRP 42 - QB ALA 62 lone 3 77 - 4 - HD21 ASN 85 - QB ALA 62 lone 2 65 - 4 - Peak 9649 from cnoeabs.peaks (3.66, 4.19, 51.92 ppm; 4.54 A): 4 out of 24 assignments used, quality = 0.92: HA GLU 63 + HA ALA 62 OK 87 99 - 89 - 3.0/1950=34, 9670=27...(14) HA GLU 63 + HA ALA 57 OK 15 46 - 33 - 9670=9, 3.0/9672=6...(10) HD2 PRO 35 + HA ALA 62 OK 11 71 - 16 - 6821/3.6=5, 2.3/8573=3...(6) HA LEU 83 + HA ALA 62 OK 11 87 - 13 - 6821/3.6=4, 3.0/7053=1...(4) HB3 PHE 79 - HA ALA 57 lone 5 48 - 10 - 11094/3.6=2, ~10840=2...(5) HB3 SER 34 - HA ALA 62 lone 4 99 - 4 - 6821/3.6=2 HB3 PHE 79 - HA ALA 62 lone 4 100 - 4 - 6821/3.6=1 HA GLN 96 - HA ALA 62 lone 4 71 - 5 - 6821/3.6=1 HA LEU 83 - HA ALA 57 lone 3 37 - 9 - 9537/2.1=2, 3.0/7053=1 HD2 PRO 35 - HA ALA 57 lone 3 28 - 9 - 9537/2.1=2, 6732/3.0=2...(4) HD3 PRO 100 - HA ALA 62 lone 3 63 - 4 - HA GLN 96 - HA ALA 57 lone 3 28 - 9 - 6732/3.0=2, 9537/2.1=2 HB3 SER 9 - HA ALA 62 lone 2 97 - 3 - HB2 SER 9 - HA ALA 62 lone 2 96 - 2 - HA2 GLY 97 - HA ALA 62 lone 2 100 - 2 - HA GLN 50 - HA ALA 62 lone 2 65 - 3 - HA GLN 50 - HA ALA 57 lone 2 25 - 7 - 9537/2.1=2, 6732/3.0=2 HB3 SER 9 - HA ALA 57 lone 1 44 - 2 - HB2 SER 9 - HA ALA 57 lone 1 43 - 2 - HB3 SER 38 - HA ALA 62 lone 1 61 - 2 - HB3 SER 34 - HA ALA 57 lone 1 46 - 2 - HA2 GLY 97 - HA ALA 57 lone 1 48 - 1 - HD3 PRO 100 - HA ALA 57 lone 1 24 - 2 - HB3 SER 38 - HA ALA 57 lone 1 24 - 2 - Peak 9651 from cnoeabs.peaks (4.53, 1.58, 18.56 ppm; 4.37 A): 2 out of 11 assignments used, quality = 0.84: HA ASP 65 + QB ALA 62 OK 74 95 - 78 - 3.0/8386=23, 3.6/9646=19...(13) HA TRP 60 + QB ALA 62 OK 39 92 - 43 - 3.0/8386=11, 3.6/9618=9...(13) HA GLN 89 - QB ALA 62 poor 8 82 - 10 - 3.6/1954=3, 3498/3.7=2 HA ALA 45 - QB ALA 62 lone 7 94 - 7 - ~9261=1, ~9260=1, 3.0/6545=1 HA ASN 68 - QB ALA 62 lone 7 91 - 8 - 10465/8392=2...(3) HA TYR 39 - QB ALA 62 lone 6 100 - 6 - 10354/3.7=2 HA PRO 100 - QB ALA 62 lone 6 77 - 8 - 3.5/10459=3, 2803/10459=1 HA ASP 18 - QB ALA 62 lone 3 87 - 4 - HA LYS 88 - QB ALA 62 lone 3 73 - 4 - 3.0/8392=2 HA GLN 19 - QB ALA 62 lone 2 70 - 3 - HA SER 4 - QB ALA 62 lone 1 59 - 2 - Peak 9652 from cnoeabs.peaks (2.47, 1.58, 18.56 ppm; 4.04 A): 2 out of 9 assignments used, quality = 0.68: HB2 ASP 65 + QB ALA 62 OK 62 99 - 63 - 1.8/8390=21, 4.0/8386=16...(9) HG3 GLN 49 + QB ALA 62 OK 15 96 - 15 - 3.5/9646=5, 9654/2.9=3...(4) HE3 LYS 13 - QB ALA 62 lone 9 95 - 9 - 9654/2.9=2 HE3 LYS 98 - QB ALA 62 lone 8 91 - 9 - 9654/2.9=2, ~9654=1, 8372/8393=1 HE2 LYS 98 - QB ALA 62 lone 8 87 - 9 - 9654/2.9=2, ~9654=1 HG3 GLN 81 - QB ALA 62 lone 7 77 - 9 - 3.0/8390=3, 3.7/8389=2 HB3 ASN 20 - QB ALA 62 lone 3 93 - 3 - 9654/2.9=1 HB2 ASP 53 - QB ALA 62 lone 2 98 - 2 - HG3 GLN 86 - QB ALA 62 lone 2 61 - 3 - Peak 9655 from cnoeabs.peaks (2.09, 1.58, 18.56 ppm; 4.89 A): 5 out of 5 assignments used, quality = 0.92: HB2 GLU 63 + QB ALA 62 OK 86 99 - 87 - 4.0/1954=33...(13) HB2 GLN 49 + QB ALA 62 OK 15 79 - 19 - 4.5/9646=5, 2.9/9652=5...(5) HG2 GLN 27 + QB ALA 62 OK 15 95 - 16 - 6822/3.7=4, 8573/2.1=3...(5) HG2 PRO 35 + QB ALA 62 OK 15 84 - 18 - 6822/3.7=6, 8573/2.1=3...(6) HG3 GLU 110 + QB ALA 62 OK 12 100 - 12 - 6822/3.7=4, 8573/2.1=3 Peak 9657 from cnoeabs.peaks (1.94, 1.58, 18.56 ppm; 4.25 A): 3 out of 17 assignments used, quality = 0.85: HB3 GLU 63 + QB ALA 62 OK 80 100 - 80 - 4.0/1954=26...(13) HG13 ILE 90 + QB ALA 62 OK 19 98 - 19 - 6823/3.7=5, 4.7/1954=2...(7) HB3 GLN 89 + QB ALA 62 OK 11 98 - 11 - 3516/3.7=4, 4.7/1954=2...(4) HB3 GLU 101 - QB ALA 62 lone 8 100 - 8 - 4.0/10459=2, 6823/3.7=1 HG3 PRO 43 - QB ALA 62 lone 8 96 - 8 - 2.3/8389=2, ~8388=1, 8572/2.1=1 HG3 PRO 35 - QB ALA 62 poor 8 61 - 13 - 1.8/9655=3, 6823/3.7=3...(5) HB2 GLN 27 - QB ALA 62 poor 8 71 - 11 - 3.0/9655=3, 6823/3.7=2, ~8573=1 HB3 LEU 70 - QB ALA 62 lone 7 100 - 7 - 6823/3.7=1 HB3 GLN 27 - QB ALA 62 poor 7 65 - 10 - 3.0/9655=3, 6823/3.7=1, ~8573=1 HB2 GLU 56 - QB ALA 62 lone 7 81 - 8 - 4.3/9538=3 HG3 PRO 100 - QB ALA 62 lone 7 92 - 7 - 6832/10459=2 HG2 PRO 100 - QB ALA 62 lone 7 92 - 7 - 6832/10459=2 HB2 GLU 54 - QB ALA 62 lone 7 96 - 7 - 6823/3.7=1 HB VAL 69 - QB ALA 62 lone 5 77 - 7 - 3.0/8389=1 HB2 GLU 94 - QB ALA 62 lone 4 61 - 6 - 3.0/8389=1 HB2 LYS 31 - QB ALA 62 lone 3 63 - 4 - 3.0/8392=1 HB3 GLN 19 - QB ALA 62 lone 1 61 - 2 - Peak 9658 from cnoeabs.peaks (0.34, 4.19, 51.92 ppm; 4.71 A): 2 out of 8 assignments used, quality = 0.96: QG2 ILE 61 + HA ALA 62 OK 93 100 - 93 - 1922/3.0=36, 8393/2.1=26...(19) HB2 LYS 58 + HA ALA 62 OK 41 97 - 43 - 8393/2.1=12, 6810/3.0=11...(11) HB2 LYS 58 - HA ALA 57 OK 32 44 - 73 - 3.7/6744=29, 9544/2.1=12...(18) QG2 ILE 61 - HA ALA 57 OK 31 48 - 65 - 6747/3.6=13, 9544/2.1=11...(16) QD2 LEU 55 - HA ALA 62 OK 24 100 - 25 - 8393/2.1=7, 6810/3.0=7...(7) QD2 LEU 55 - HA ALA 57 OK 18 48 - 39 - 9544/2.1=11, 8353/3.6=9...(9) QG1 VAL 21 - HA ALA 62 lone 4 81 - 5 - 8393/2.1=1 QG1 VAL 21 - HA ALA 57 lone 2 33 - 7 - 9544/2.1=2, 9540/3.0=2 Peak 9662 from cnoeabs.peaks (1.27, 3.67, 60.07 ppm; 4.71 A): 8 out of 10 assignments used, quality = 0.95: HG12 ILE 67 + HA GLU 63 OK 54 82 - 66 - 2.1/9750=17, 9748/4.1=9...(17) HG2 ARG 66 + HA GLU 63 OK 45 96 - 48 - 4.6/1962=16, 2.9/1964=13...(9) HG12 ILE 28 + HA GLU 63 OK 39 100 - 39 - 9050=6, 4.8/10457=6...(9) HB2 LEU 83 + HA GLU 63 OK 29 63 - 46 - ~11200=6, 1.8/10542=6...(17) HG2 LYS 58 + HA GLU 63 OK 28 100 - 29 - 9563=4, 1.8/9564=3...(10) HB ILE 61 + HA GLU 63 OK 17 100 - 18 - 2.1/9625=7, 3.2/8380=3 HB2 LYS 13 + HA GLU 63 OK 14 71 - 19 - 4.0/1961=4, 252/3.6=4...(5) HD2 LYS 52 + HA GLU 63 OK 11 75 - 14 - 9427/1962=2, 2.9/9663=1 QB ALA 93 - HA GLU 63 lone 6 63 - 9 - 2.1/9669=3 HB3 LYS 98 - HA GLU 63 lone 4 68 - 6 - 6861/1962=1 Peak 9663 from cnoeabs.peaks (0.82, 3.67, 60.07 ppm; 4.96 A): 4 out of 18 assignments used, quality = 0.94: QD1 ILE 67 + HA GLU 63 OK 75 93 - 81 - 8441/3.6=19, 9750=18...(16) QG2 ILE 23 + HA GLU 63 OK 42 95 - 44 - 3.2/1964=8, ~611=5...(14) QG2 ILE 90 + HA GLU 63 OK 37 59 - 62 - 3.2/1958=6, 4.0/1955=6...(35) QD2 LEU 36 + HA GLU 63 OK 31 77 - 40 - 2.1/9163=5, 3.1/1964=5...(15) QG2 ILE 28 - HA GLU 63 OK 24 61 - 39 - 4.0/10457=7, 3.2/9662=5...(15) HG2 LYS 52 - HA GLU 63 OK 14 82 - 17 - 8407/5.0=2, 2.9/9662=2...(5) QD2 LEU 17 - HA GLU 63 OK 13 88 - 15 - 10301/3.6=3, 486/5.0=1...(4) QD1 LEU 17 - HA GLU 63 OK 13 96 - 13 - 9682/3.6=3, 8407/5.0=2...(4) QG2 VAL 102 - HA GLU 63 OK 12 93 - 13 - 10301/3.6=2, 2891/4.1=1 HB2 LYS 84 - HA GLU 63 OK 11 94 - 12 - ~3237=2, ~3215=2...(5) QG2 ILE 11 - HA GLU 63 OK 10 75 - 14 - 8739/3.6=2 QG2 VAL 25 - HA GLU 63 poor 9 82 - 11 - 2.1/1964=3, 9682/3.6=1 QD1 LEU 12 - HA GLU 63 lone 8 84 - 10 - 9682/3.6=2 HG LEU 15 - HA GLU 63 lone 5 91 - 6 - QD1 LEU 109 - HA GLU 63 lone 4 91 - 5 - QD1 LEU 51 - HA GLU 63 lone 4 63 - 6 - QG2 VAL 6 - HA GLU 63 lone 3 94 - 3 - QG1 VAL 6 - HA GLU 63 lone 3 88 - 3 - Peak 9665 from cnoeabs.peaks (8.54, 2.17, 35.50 ppm; 4.40 A): 4 out of 12 assignments used, quality = 0.92: H ILE 67 + HG2 GLU 63 OK 56 100 - 56 - 4.0/8394=11, 5.0/8433=9...(15) H ILE 67 + HG3 GLU 63 OK 56 100 - 56 - 4.0/8394=11, 5.0/8433=9...(15) H ILE 28 + HG2 GLU 63 OK 37 95 - 40 - 6355=6, 6355/1.8=6...(14) H ILE 28 + HG3 GLU 63 OK 37 95 - 39 - 6355=6, 6355/1.8=6...(14) H GLU 56 - HG3 GLU 63 OK 22 99 - 22 - 10457/4.1=4, 6723/3.0=2...(7) H GLU 56 - HG2 GLU 63 OK 22 99 - 22 - 10457/4.1=4, 6723/3.0=2...(7) H VAL 14 - HG2 GLU 63 OK 11 99 - 11 - 10457/4.1=3, 4.6/1985=1 H VAL 14 - HG3 GLU 63 OK 11 99 - 11 - 10457/4.1=3, 4.6/1985=1 H ASP 46 - HG3 GLU 63 lone 8 90 - 9 - 10457/4.1=2 H ASP 46 - HG2 GLU 63 lone 8 90 - 9 - 10457/4.1=2 H SER 9 - HG2 GLU 63 lone 7 79 - 8 - 4.1/8693=2, 10457/4.1=1 H SER 9 - HG3 GLU 63 lone 7 79 - 8 - 4.1/8693=2, 10457/4.1=1 Peak 9666 from cnoeabs.peaks (7.82, 2.17, 35.50 ppm; 5.01 A): 6 out of 10 assignments used, quality = 0.90: H ARG 66 + HG2 GLU 63 OK 46 99 - 47 - 1962/4.1=19, 4.6/9665=6...(13) H ARG 66 + HG3 GLU 63 OK 46 99 - 47 - 1962/4.1=19, 4.6/9665=6...(13) H THR 37 + HG3 GLU 63 OK 28 100 - 28 - 1962/4.1=6, 8256/1.8=5...(9) H THR 37 + HG2 GLU 63 OK 28 100 - 28 - 1962/4.1=6, 8256/1.8=5...(9) HE22 GLN 49 + HG2 GLU 63 OK 20 99 - 20 - 1962/4.1=6, 6575/3.0=3...(5) HE22 GLN 49 + HG3 GLU 63 OK 20 99 - 20 - 1962/4.1=6, 6575/3.0=3...(5) HD22 ASN 71 - HG3 GLU 63 lone 7 71 - 9 - 8475/8394=3, 9734/8433=2 HD22 ASN 71 - HG2 GLU 63 lone 7 71 - 9 - 8475/8394=3, 9734/8433=2 H ALA 47 - HG2 GLU 63 lone 5 67 - 7 - 1962/4.1=2 H ALA 47 - HG3 GLU 63 lone 5 68 - 7 - 1962/4.1=2 Peak 9668 from cnoeabs.peaks (6.91, 3.67, 60.07 ppm; 4.69 A): 2 out of 8 assignments used, quality = 0.70: H ASP 65 + HA GLU 63 OK 59 84 - 71 - 6837/3.6=22, 3.6/9669=21...(10) H TRP 60 + HA GLU 63 OK 27 81 - 33 - 6837/3.6=9, 6840/3.0=7...(9) QD PHE 41 - HA GLU 63 lone 7 100 - 7 - 6837/3.6=2, 2002/5.0=1 H LEU 17 - HA GLU 63 lone 5 96 - 5 - 6186/5.0=1 HH2 TRP 80 - HA GLU 63 lone 5 75 - 6 - 6837/3.6=1 HZ PHE 99 - HA GLU 63 lone 3 85 - 3 - HE22 GLN 19 - HA GLU 63 lone 1 79 - 2 - HZ3 TRP 48 - HA GLU 63 lone 1 73 - 2 - Peak 9669 from cnoeabs.peaks (3.97, 3.67, 60.07 ppm; 4.51 A): 2 out of 5 assignments used, quality = 0.84: HA ALA 64 + HA GLU 63 OK 82 94 - 87 - 6835/3.6=34, ~6829=16...(20) HA LEU 70 + HA GLU 63 OK 14 87 - 16 - 2.9/1958=2, 2.9/1963=2...(5) HA ALA 93 - HA GLU 63 poor 10 61 - 16 - 6835/3.6=4, 2000/5.0=2...(6) HB THR 33 - HA GLU 63 lone 6 88 - 6 - 4.4/6430=2 HA2 GLY 106 - HA GLU 63 lone 5 71 - 6 - 6835/3.6=2 Peak 9670 from cnoeabs.peaks (4.18, 3.67, 60.07 ppm; 4.66 A): 4 out of 5 assignments used, quality = 0.95: HA ALA 62 + HA GLU 63 OK 89 100 - 90 - 1950/3.0=35, 9649=25...(14) HA ALA 57 + HA GLU 63 OK 31 96 - 32 - 9672/3.0=6, 6819/3.0=6...(10) HA HIS 59 + HA GLU 63 OK 14 82 - 18 - 3.6/9668=7, 9692/3.6=4...(4) HA GLN 72 + HA GLU 63 OK 13 100 - 13 - 9692/3.6=3, 6819/3.0=3...(4) HB THR 5 - HA GLU 63 lone 5 100 - 4 - Peak 9672 from cnoeabs.peaks (4.18, 2.10, 29.37 ppm; 4.47 A): 5 out of 10 assignments used, quality = 0.90: HA ALA 62 + HB2 GLU 63 OK 78 100 - 79 - 1950/4.0=27, 8573=26...(10) HA ALA 57 + HB2 GLU 63 OK 29 96 - 30 - 9670/3.0=6, 8573=5...(11) HA GLN 72 + HG12 ILE 90 OK 19 59 - 32 - 9878/2.1=7, 9673/1.8=4...(10) HA GLN 72 + HB2 GLU 63 OK 12 100 - 12 - 9670/3.0=3, 9692/4.4=2...(4) HA ALA 62 + HG12 ILE 90 OK 11 59 - 19 - 3.6/6822=5, 8573=4...(5) HA HIS 59 - HB2 GLU 63 poor 9 82 - 10 - 9692/4.4=3, 9670/3.0=3...(4) HB THR 5 - HB2 GLU 63 lone 4 100 - 4 - HA ALA 57 - HG12 ILE 90 lone 3 54 - 6 - ~8357=1 HB THR 5 - HG12 ILE 90 lone 1 58 - 2 - HA HIS 59 - HG12 ILE 90 lone 1 42 - 2 - Peak 9673 from cnoeabs.peaks (4.19, 1.94, 29.37 ppm; 3.81 A): 5 out of 35 assignments used, quality = 0.93: HA ALA 62 + HB3 GLU 63 OK 66 100 - 67 - 1950/4.0=20, 8573/1.8=16...(10) HA ALA 57 + HB2 GLU 54 OK 41 83 - 49 - ~1744=14, ~1622=11...(11) HA GLN 72 + HB3 GLU 101 OK 35 98 - 36 - 10922/1.8=6, 2.9/2856=5...(11) HA GLN 72 + HG13 ILE 90 OK 27 94 - 28 - 9878/2.1=5, 9672/1.8=3...(7) HA ALA 57 + HB3 GLU 63 OK 21 90 - 23 - 9672/1.8=5, 9670/3.0=4...(9) HA GLN 72 - HB2 GLU 54 OK 20 94 - 22 - 9942/3.0=3, 2.9/2856=2...(4) HA ALA 62 - HG13 ILE 90 OK 15 97 - 16 - 3.6/6823=5, 2.1/9657=3...(5) HA GLN 72 - HB2 GLU 94 OK 14 53 - 26 - 9871/3.0=3, 2280/4.2=2...(9) HA GLN 72 - HB3 GLU 63 OK 10 99 - 10 - 9672/1.8=2, 9670/3.0=2...(4) HB THR 74 - HB2 GLU 54 poor 8 56 - 15 - ~8339=3, ~9925=2...(8) HA HIS 59 - HB3 GLU 63 lone 8 92 - 9 - 9692/4.4=2, 9670/3.0=2...(4) HA HIS 59 - HB3 GLU 101 lone 6 91 - 6 - 11081/4.1=5 HA ALA 62 - HB2 GLU 54 lone 5 97 - 5 - 3.6/6823=1, 2.1/9657=1 HA ALA 57 - HG13 ILE 90 lone 5 84 - 6 - 2.1/8357=1 HA ALA 62 - HB3 GLU 101 lone 5 100 - 5 - 2.1/9657=1, 3.6/6823=1 HB THR 5 - HB3 GLU 63 lone 3 100 - 3 - HA ALA 57 - HB3 GLU 101 lone 3 89 - 3 - HB THR 74 - HB3 GLU 101 lone 3 61 - 4 - HA ALA 62 - HB2 GLU 94 lone 2 56 - 4 - HA ALA 47 - HG13 ILE 90 lone 2 55 - 4 - HA ALA 47 - HB3 GLU 63 lone 2 59 - 3 - HA HIS 59 - HG13 ILE 90 lone 2 87 - 2 - HA HIS 59 - HB2 GLU 54 lone 1 86 - 2 - HB THR 5 - HG13 ILE 90 lone 1 97 - 1 - HB THR 74 - HG13 ILE 90 lone 1 56 - 3 - HB THR 5 - HB2 GLU 54 lone 1 97 - 1 - HA ALA 47 - HB2 GLU 54 lone 1 54 - 3 - HA ALA 57 - HB2 GLU 94 lone 1 45 - 3 - HB THR 5 - HB3 GLU 101 lone 1 100 - 1 - HB THR 74 - HB3 GLU 63 lone 1 61 - 1 - HB THR 74 - HB2 GLU 94 lone 1 28 - 3 - HB THR 5 - HB2 GLU 94 lone 1 56 - 1 - HA ALA 47 - HB3 GLU 101 lone 1 59 - 1 - HA HIS 59 - HB2 GLU 94 lone 0 47 - 1 - HA ALA 47 - HB2 GLU 94 lone 0 27 - 1 - Peak 9674 from cnoeabs.peaks (3.97, 2.17, 35.50 ppm; 4.01 A): 2 out of 10 assignments used, quality = 0.94: HA ALA 64 + HG2 GLU 63 OK 76 94 - 82 - 9669/4.1=14, 3.0/1992=13...(26) HA ALA 64 + HG3 GLU 63 OK 76 94 - 82 - 9669/4.1=14, 3.0/1992=13...(26) HA LEU 70 - HG2 GLU 63 OK 11 87 - 12 - 9669/4.1=3, 8435/8394=1 HA LEU 70 - HG3 GLU 63 OK 11 87 - 12 - 9669/4.1=3, 8435/8394=1 HA ALA 93 - HG3 GLU 63 poor 9 61 - 15 - 9669/4.1=2, 10689=1...(4) HA ALA 93 - HG2 GLU 63 poor 9 61 - 15 - 9669/4.1=2, 10689=1...(4) HB THR 33 - HG2 GLU 63 lone 4 88 - 4 - HB THR 33 - HG3 GLU 63 lone 4 88 - 4 - HA2 GLY 106 - HG2 GLU 63 lone 3 71 - 4 - HA2 GLY 106 - HG3 GLU 63 lone 3 71 - 4 - Peak 9676 from cnoeabs.peaks (1.58, 2.10, 29.37 ppm; 4.26 A): 3 out of 32 assignments used, quality = 0.97: QB ALA 62 + HB2 GLU 63 OK 82 99 - 82 - 1954/4.0=26...(13) HG13 ILE 67 + HB2 GLU 63 OK 70 97 - 72 - 2.1/10469=9, ~8433=8...(24) HB2 ARG 66 + HB2 GLU 63 OK 37 100 - 38 - ~1964=7, ~2042=5...(15) HG LEU 36 - HB2 GLU 63 OK 25 94 - 26 - ~9163=2, ~9164=2...(16) HB3 LEU 83 - HB2 GLU 63 OK 24 82 - 29 - 3.0/9677=4, 6820/4.0=3...(14) HB ILE 28 - HG12 ILE 90 OK 21 32 - 65 - 757/2.1=7, ~773=5...(37) HB2 LEU 55 - HB2 GLU 63 OK 18 92 - 20 - 1963/3.0=2, ~1964=2...(10) HB ILE 28 - HB2 GLU 63 OK 18 65 - 28 - 3.9/6354=4, 8171/3.0=3...(11) HG LEU 36 - HG12 ILE 90 OK 16 51 - 31 - ~8253=3, ~9169=2...(15) HB2 LEU 70 - HG12 ILE 90 OK 15 48 - 32 - 2208/1.8=4, ~2219=2...(16) HB2 LEU 70 - HB2 GLU 63 OK 15 90 - 17 - ~9669=2, 2208/1.8=2...(4) HB3 LYS 13 - HB2 GLU 63 OK 12 96 - 12 - 263/4.4=4, 4.0/1971=3...(4) HD2 LYS 58 - HB2 GLU 63 OK 11 63 - 18 - 1.8/9677=3, ~9565=2...(8) QB ALA 62 - HG12 ILE 90 OK 11 58 - 18 - 3.7/6822=4, 9657/1.8=4...(7) HB3 LYS 58 - HB2 GLU 63 poor 10 75 - 13 - 3.6/9677=3, ~9662=2...(6) HG13 ILE 67 - HG12 ILE 90 poor 8 55 - 14 - ~8432=1, ~9756=1 HG2 ARG 44 - HB2 GLU 63 lone 6 99 - 6 - HB2 ARG 66 - HG12 ILE 90 poor 6 59 - 11 - ~10681=2, ~2031=1 HG3 ARG 44 - HB2 GLU 63 lone 6 98 - 6 - HB2 LEU 55 - HG12 ILE 90 poor 6 50 - 11 - 4.0/6699=1 HB3 LEU 109 - HB2 GLU 63 lone 4 79 - 5 - 4.2/7367=3 HG13 ILE 77 - HB2 GLU 63 lone 3 99 - 3 - HB3 LEU 83 - HG12 ILE 90 lone 3 42 - 7 - ~10574=1 HB2 ARG 44 - HB2 GLU 63 lone 2 63 - 4 - HB3 LEU 109 - HG12 ILE 90 lone 2 40 - 5 - HB3 LYS 13 - HG12 ILE 90 lone 2 53 - 3 - HG13 ILE 77 - HG12 ILE 90 lone 2 56 - 3 - HD2 LYS 58 - HG12 ILE 90 lone 2 31 - 5 - HB3 LYS 58 - HG12 ILE 90 lone 1 38 - 3 - HG2 ARG 44 - HG12 ILE 90 lone 1 56 - 1 - HG3 ARG 44 - HG12 ILE 90 lone 1 55 - 1 - HB2 ARG 44 - HG12 ILE 90 lone 0 31 - 1 - Peak 9677 from cnoeabs.peaks (1.36, 2.10, 29.37 ppm; 4.76 A): 3 out of 20 assignments used, quality = 0.93: QB ALA 64 + HB2 GLU 63 OK 84 98 - 86 - 1999/4.4=31, ~9669=16...(19) HG LEU 83 + HB2 GLU 63 OK 35 99 - 36 - 10541/3.0=4, 9659/4.0=4...(16) HD3 LYS 58 + HB2 GLU 63 OK 28 100 - 28 - 9565/3.0=4, 9659/4.0=3...(12) HB2 LYS 88 - HB2 GLU 63 OK 16 79 - 20 - ~1964=3, 9659/4.0=3...(9) QB ALA 64 - HG12 ILE 90 OK 13 55 - 23 - 2.9/1971=4, 9683/1.8=4...(9) HG3 LYS 31 - HB2 GLU 63 OK 11 99 - 11 - 6836/4.4=1, 9679/1.8=1...(5) HG LEU 17 - HB2 GLU 63 lone 9 91 - 10 - 6836/4.4=2, 9659/4.0=1 HG3 LYS 84 - HB2 GLU 63 lone 8 98 - 8 - 9659/4.0=2, 6836/4.4=1 HB3 LYS 52 - HB2 GLU 63 poor 8 71 - 11 - 6836/4.4=2, 9659/4.0=1...(4) HG3 LYS 31 - HG12 ILE 90 poor 7 58 - 13 - 869/3.0=1, 9679/1.8=1...(4) HD3 LYS 84 - HB2 GLU 63 lone 7 99 - 7 - 9659/4.0=1, 6836/4.4=1 HG LEU 83 - HG12 ILE 90 lone 5 56 - 9 - ~10574=2, ~10569=1, ~10570=1 HD3 LYS 58 - HG12 ILE 90 lone 5 60 - 8 - HB3 LYS 52 - HG12 ILE 90 poor 5 36 - 13 - 9679/1.8=1 HB2 LYS 88 - HG12 ILE 90 lone 3 40 - 7 - 10823/4.7=1 HG LEU 17 - HG12 ILE 90 lone 3 49 - 5 - HG3 LYS 84 - HG12 ILE 90 lone 2 55 - 4 - QB ALA 3 - HB2 GLU 63 lone 2 88 - 2 - HD3 LYS 84 - HG12 ILE 90 lone 2 58 - 3 - QB ALA 3 - HG12 ILE 90 lone 1 47 - 1 - Peak 9678 from cnoeabs.peaks (1.58, 1.94, 29.37 ppm; 4.04 A): 3 out of 80 assignments used, quality = 0.96: QB ALA 62 + HB3 GLU 63 OK 79 99 - 80 - 1954/4.0=24...(13) HG13 ILE 67 + HB3 GLU 63 OK 69 97 - 71 - 2.1/8432=9, ~10469=8...(22) HB ILE 28 + HG13 ILE 90 OK 39 60 - 65 - 757/2.1=7, ~773=5...(37) HB2 ARG 66 - HB3 GLU 63 OK 35 100 - 35 - ~1964=7, 1963/3.0=5...(14) HB2 LEU 70 - HG13 ILE 90 OK 34 84 - 40 - 2208=4, 2.9/2225=3...(18) HG LEU 36 - HG13 ILE 90 OK 30 89 - 34 - 2.1/8253=3, 2.1/9169=3...(21) HG LEU 36 - HB3 GLU 63 OK 24 94 - 26 - 2.1/8253=2, ~9163=2...(14) HB3 LEU 83 - HB3 GLU 63 OK 23 82 - 27 - 6820/4.0=3, 10542/3.0=3...(14) HB2 LEU 55 - HB3 GLU 63 OK 20 92 - 22 - 1963/3.0=2, 9676/1.8=1...(10) QB ALA 62 - HG13 ILE 90 OK 19 96 - 20 - 3.7/6823=5, 9657=4...(7) HB2 LEU 70 - HB3 GLU 63 OK 18 90 - 20 - 2208=2, ~9669=2...(6) HB ILE 28 - HB3 GLU 63 OK 15 65 - 24 - 8171/3.0=2, ~9662=2...(11) HG13 ILE 67 - HG13 ILE 90 OK 15 92 - 16 - 2.1/8432=2, 1.8/9756=1 HB2 ARG 66 - HG13 ILE 90 OK 12 97 - 12 - ~10681=2, 3.0/2031=1 HB2 LEU 55 - HB2 GLU 54 OK 12 86 - 14 - 4.0/6698=6, 3.0/1973=1 HB2 LEU 55 - HG13 ILE 90 OK 11 87 - 13 - 4.0/6698=1 HD2 LYS 58 - HB3 GLU 63 OK 11 63 - 18 - ~9677=2, 1.8/9679=2...(6) HB3 LYS 13 - HB3 GLU 63 OK 11 96 - 11 - 263/4.4=3, 1963/3.0=1 HB2 LEU 70 - HB2 GLU 54 OK 11 83 - 13 - 6703/4.6=2, 2208=1 HB2 ARG 66 - HB2 GLU 54 OK 10 96 - 10 - 7112/4.6=2, 3.0/2031=2...(4) HB3 LYS 58 - HB3 GLU 63 poor 9 75 - 13 - ~9662=1, 3.6/9679=1...(4) HG13 ILE 67 - HB2 GLU 54 lone 9 92 - 10 - 2.1/8432=1 QB ALA 62 - HB3 GLU 101 lone 9 99 - 8 - 10459/4.0=2, 9657=2...(4) HG LEU 36 - HB2 GLU 54 lone 8 88 - 10 - 7112/4.6=1, 8262/9192=1 QB ALA 62 - HB2 GLU 54 lone 7 95 - 7 - 9657=1, 3.7/6823=1 HD2 LYS 58 - HB2 GLU 54 poor 7 58 - 12 - ~8347=2, 6703/4.6=2, ~9465=1 HG2 ARG 44 - HB3 GLU 63 lone 7 99 - 7 - HG3 ARG 44 - HB3 GLU 63 lone 6 98 - 6 - HB3 LEU 83 - HG13 ILE 90 lone 6 77 - 8 - 3.1/10574=1 HB ILE 28 - HB2 GLU 54 lone 6 60 - 10 - ~8339=1 HB ILE 28 - HB2 GLU 94 poor 6 30 - 20 - ~10115=3, ~10118=2...(9) HB3 LYS 58 - HB2 GLU 54 lone 6 69 - 8 - 7112/4.6=2, 3.7/9483=1 HB3 LEU 83 - HB2 GLU 54 lone 5 76 - 7 - 4.2/6685=1 HB2 LEU 70 - HB3 GLU 101 lone 5 89 - 6 - HG13 ILE 67 - HB2 GLU 94 lone 5 51 - 10 - ~10114=1, ~9748=1 HB3 LYS 13 - HB3 GLU 101 lone 4 95 - 4 - 263/4.0=2 HB3 LEU 109 - HG13 ILE 90 lone 4 73 - 5 - HG13 ILE 77 - HB2 GLU 54 lone 4 94 - 4 - 7112/4.6=1 HD2 LYS 58 - HG13 ILE 90 lone 4 58 - 7 - HB3 LEU 83 - HB2 GLU 94 lone 4 40 - 10 - 10555/4.2=1, 10558/3.9=1 HB3 LEU 109 - HB2 GLU 54 lone 4 73 - 5 - HG13 ILE 77 - HB3 GLU 63 lone 4 99 - 4 - HG13 ILE 67 - HB3 GLU 101 lone 3 97 - 4 - HG13 ILE 77 - HG13 ILE 90 lone 3 94 - 4 - HB3 LYS 13 - HG13 ILE 90 lone 3 91 - 4 - HB3 LYS 58 - HG13 ILE 90 lone 3 70 - 5 - QB ALA 62 - HB2 GLU 94 lone 3 55 - 6 - 8389/3.0=1 HB2 ARG 66 - HB3 GLU 101 lone 3 100 - 3 - HB2 LEU 55 - HB3 GLU 101 lone 3 91 - 3 - HB2 ARG 66 - HB2 GLU 94 lone 3 56 - 5 - HB2 ARG 44 - HB3 GLU 63 lone 2 63 - 4 - HG LEU 36 - HB2 GLU 94 lone 2 48 - 5 - HB3 LEU 109 - HB3 GLU 63 lone 2 79 - 3 - HG LEU 36 - HB3 GLU 101 lone 2 93 - 2 - HB3 LYS 13 - HB2 GLU 54 lone 2 90 - 3 - HB2 LEU 55 - HB2 GLU 94 lone 2 47 - 5 - 4.0/6698=1 HB2 LEU 70 - HB2 GLU 94 lone 2 45 - 5 - HG2 ARG 44 - HB2 GLU 54 lone 2 94 - 2 - HG3 ARG 44 - HB2 GLU 54 lone 2 93 - 2 - HB ILE 28 - HB3 GLU 101 lone 2 65 - 3 - HB3 LEU 83 - HB3 GLU 101 lone 2 82 - 2 - HB3 LYS 13 - HB2 GLU 94 lone 2 50 - 4 - HG2 ARG 44 - HB3 GLU 101 lone 2 98 - 2 - HG3 ARG 44 - HB3 GLU 101 lone 2 97 - 2 - HG2 ARG 44 - HG13 ILE 90 lone 2 94 - 2 - HG3 ARG 44 - HG13 ILE 90 lone 2 93 - 2 - HB3 LEU 109 - HB3 GLU 101 lone 2 78 - 2 - HB3 LYS 58 - HB3 GLU 101 lone 1 75 - 2 - HB3 LYS 58 - HB2 GLU 94 lone 1 35 - 3 - HG13 ILE 77 - HB3 GLU 101 lone 1 98 - 1 - HD2 LYS 58 - HB2 GLU 94 lone 1 29 - 4 - HD2 LYS 58 - HB3 GLU 101 lone 1 63 - 2 - HB2 ARG 44 - HB2 GLU 54 lone 1 58 - 2 - HB2 ARG 44 - HB3 GLU 101 lone 1 63 - 2 - HB2 ARG 44 - HG13 ILE 90 lone 1 58 - 2 - HG13 ILE 77 - HB2 GLU 94 lone 1 53 - 1 - HG2 ARG 44 - HB2 GLU 94 lone 1 53 - 1 - HG3 ARG 44 - HB2 GLU 94 lone 1 52 - 1 - HB3 LEU 109 - HB2 GLU 94 lone 1 38 - 2 - HB2 ARG 44 - HB2 GLU 94 lone 0 29 - 1 - Peak 9679 from cnoeabs.peaks (1.37, 1.94, 29.37 ppm; 4.30 A): 4 out of 50 assignments used, quality = 0.94: QB ALA 64 + HB3 GLU 63 OK 85 100 - 85 - 1999/4.4=27, ~6831=15...(19) HG LEU 83 + HB3 GLU 63 OK 28 90 - 32 - 9677/1.8=4, 9659/4.0=4...(16) QB ALA 64 + HG13 ILE 90 OK 26 97 - 27 - 9683=4, 2.9/6832=3...(8) HD3 LYS 58 + HB3 GLU 63 OK 26 98 - 26 - 9677/1.8=3, 9565/3.0=3...(10) HG LEU 17 - HB3 GLU 101 OK 23 99 - 23 - ~10204=3, 469/1.8=2...(11) HG LEU 17 - HB2 GLU 54 OK 18 94 - 19 - ~8344=2, ~8346=2...(9) HB2 LYS 88 - HB3 GLU 63 OK 18 94 - 19 - 10061/3.0=3, 9659/4.0=3...(8) QB ALA 64 - HB3 GLU 101 OK 16 100 - 16 - 2.9/6832=3, 9683=3...(6) HG3 LYS 31 - HG13 ILE 90 OK 14 97 - 14 - 869/3.0=1, ~10682=1 HD3 LYS 58 - HB2 GLU 54 OK 12 93 - 13 - ~8347=2, ~9465=2...(4) HB3 LYS 52 - HG13 ILE 90 OK 11 84 - 14 - HG3 LYS 31 - HB3 GLU 63 OK 11 100 - 11 - 9677/1.8=1, 6836/4.4=1 HB3 LYS 52 - HB3 GLU 63 OK 10 90 - 11 - 6836/4.4=1, 8400/3.0=1 HG LEU 17 - HB3 GLU 63 lone 9 99 - 9 - 6836/4.4=2, 9677/1.8=1 HD3 LYS 58 - HG13 ILE 90 lone 9 94 - 10 - QB ALA 64 - HB2 GLU 54 lone 9 97 - 9 - 9683=2, 2.9/6832=1 HG3 LYS 84 - HB3 GLU 63 lone 9 100 - 8 - 9659/4.0=1, 9677/1.8=1 HG LEU 83 - HG13 ILE 90 lone 8 84 - 9 - 2.1/10574=2, ~10574=1, ~10569=1 HB2 LYS 88 - HG13 ILE 90 lone 8 89 - 9 - 10823/4.7=2, 4.4/7578=1 HB2 LYS 88 - HB2 GLU 94 poor 7 48 - 15 - ~10116=3, ~10113=3...(6) HD3 LYS 84 - HB3 GLU 63 lone 7 100 - 7 - 9659/4.0=1 HB2 LYS 88 - HB2 GLU 54 lone 7 88 - 7 - 10078/3.0=1 HB3 LYS 52 - HB2 GLU 54 lone 6 83 - 8 - 4.7/9451=2, 7455/4.0=1 HG LEU 17 - HG13 ILE 90 lone 6 95 - 6 - HG LEU 83 - HB2 GLU 54 lone 5 83 - 6 - 10592/4.0=2 HG3 LYS 31 - HB2 GLU 54 lone 4 97 - 4 - HG3 LYS 84 - HB2 GLU 54 lone 4 97 - 4 - QB ALA 64 - HB2 GLU 94 lone 4 56 - 7 - HG3 LYS 84 - HG13 ILE 90 lone 4 97 - 4 - HG3 LYS 84 - HB2 GLU 94 lone 4 56 - 7 - ~11179=2, ~11178=1 HB2 LYS 88 - HB3 GLU 101 lone 4 93 - 4 - HG LEU 83 - HB2 GLU 94 lone 3 45 - 7 - 10592/3.9=2, 2.1/10574=1 HD3 LYS 84 - HG13 ILE 90 lone 3 97 - 3 - HD3 LYS 84 - HB2 GLU 54 lone 3 97 - 3 - HD3 LYS 58 - HB2 GLU 94 lone 2 53 - 5 - HD3 LYS 58 - HB3 GLU 101 lone 2 98 - 2 - HG LEU 83 - HB3 GLU 101 lone 2 89 - 2 - HG3 LYS 84 - HB3 GLU 101 lone 2 100 - 2 - HB3 LYS 52 - HB3 GLU 101 lone 2 89 - 2 - HG3 LYS 31 - HB3 GLU 101 lone 2 100 - 2 - HG3 LYS 31 - HB2 GLU 94 lone 2 56 - 3 - QB ALA 3 - HB3 GLU 63 lone 2 98 - 2 - HG LEU 17 - HB2 GLU 94 lone 2 54 - 3 - HD3 LYS 84 - HB3 GLU 101 lone 2 100 - 2 - HB3 LYS 52 - HB2 GLU 94 lone 2 45 - 3 - HD3 LYS 84 - HB2 GLU 94 lone 1 56 - 2 - QB ALA 3 - HG13 ILE 90 lone 1 94 - 1 - QB ALA 3 - HB2 GLU 54 lone 1 93 - 1 - QB ALA 3 - HB3 GLU 101 lone 1 98 - 1 - QB ALA 3 - HB2 GLU 94 lone 0 53 - 1 - Peak 9680 from cnoeabs.peaks (0.82, 1.94, 29.37 ppm; 3.62 A): 4 out of 95 assignments used, quality = 0.93: QD1 ILE 67 + HB3 GLU 63 OK 64 95 - 68 - 8433/3.0=11, 8433/3.0=11...(21) QG2 ILE 90 + HG13 ILE 90 OK 58 58 - 100 - 3.2=100 QG2 ILE 11 + HG13 ILE 90 OK 30 66 - 46 - 8762/2.1=10, ~8761=7...(16) QG2 ILE 28 + HG13 ILE 90 OK 30 60 - 50 - ~757=5, 3555/2.1=4...(29) QD1 LEU 12 - HG13 ILE 90 OK 23 75 - 31 - 231/2.1=3, ~207=2...(16) QG2 ILE 90 - HB2 GLU 54 OK 22 58 - 38 - 3.2/10462=3, ~3546=3...(18) QD1 LEU 17 - HB3 GLU 101 OK 21 93 - 23 - 477/1.8=3, ~10204=2...(13) QD2 LEU 17 - HB3 GLU 101 OK 21 85 - 25 - 2889/4.1=3, 10301/4.0=2...(11) QG2 VAL 102 - HB3 GLU 101 OK 21 90 - 23 - 2889/4.1=9, 10301/4.0=3...(7) QD2 LEU 36 - HG13 ILE 90 OK 20 75 - 27 - 2.1/8253=3, 9169=2...(10) QG2 ILE 90 - HB3 GLU 63 OK 19 63 - 31 - 3.2/10462=2, 9663/3.0=2...(15) QG2 ILE 11 - HB3 GLU 101 OK 18 71 - 26 - 11205/1.8=3, 8739/4.0=3...(13) QG2 ILE 90 - HB2 GLU 94 OK 17 29 - 59 - 10114/3.0=7, ~10115=7...(26) QG2 ILE 11 - HB2 GLU 54 OK 17 66 - 26 - 8344/3.0=4, 8346/3.0=3...(11) QD1 LEU 17 - HB2 GLU 54 OK 16 88 - 18 - 8344/3.0=2, 8346/3.0=2...(7) QD2 LEU 36 - HB3 GLU 63 OK 16 81 - 20 - 2.1/8253=2, 9663/3.0=2...(10) QG2 VAL 25 - HB2 GLU 54 OK 16 73 - 22 - 8344/3.0=3, ~8343=3...(10) QG2 ILE 23 - HG13 ILE 90 OK 15 92 - 17 - 619/4.7=1, ~620=1...(4) QD1 ILE 67 - HG13 ILE 90 OK 14 90 - 15 - 8432=2, 2.1/9756=1 QD2 LEU 17 - HB2 GLU 54 OK 14 79 - 18 - 8344/3.0=2, 8346/3.0=2...(7) QG2 ILE 23 - HB3 GLU 63 OK 14 96 - 14 - 9663/3.0=2, 619/4.0=2...(4) QG2 ILE 28 - HB3 GLU 63 OK 12 65 - 19 - ~8171=2, ~9662=1...(7) QD1 LEU 12 - HB3 GLU 101 OK 12 80 - 15 - 7279/4.1=2, 232/4.0=2...(6) QG2 VAL 69 - HG13 ILE 90 OK 11 55 - 21 - ~9811=2, 2.1/2190=1...(6) QD1 ILE 67 - HB2 GLU 54 lone 8 89 - 9 - 8432=1 QG2 VAL 69 - HB2 GLU 94 poor 8 27 - 32 - 10114/3.0=4, 2183/3.0=3...(15) QG2 VAL 102 - HB3 GLU 63 lone 8 91 - 9 - 4.0/2856=1 HG2 LYS 52 - HG13 ILE 90 lone 8 80 - 10 - QD1 LEU 12 - HB2 GLU 54 poor 7 74 - 10 - 8344/3.0=2, 8346/3.0=1 QD2 LEU 17 - HB3 GLU 63 lone 6 85 - 7 - 10301/4.4=1 QD1 LEU 17 - HB3 GLU 63 lone 6 94 - 7 - 9682/4.4=1 HG2 LYS 52 - HB3 GLU 63 lone 6 85 - 7 - QG2 VAL 102 - HB2 GLU 54 lone 6 85 - 7 - 4.0/2856=1, 8344/3.0=1 QG2 VAL 25 - HB3 GLU 101 lone 6 78 - 8 - 232/4.0=1 QD1 LEU 109 - HB2 GLU 54 lone 6 82 - 7 - 10740/4.0=2 QG2 ILE 90 - HB3 GLU 101 lone 6 63 - 9 - QG2 VAL 25 - HG13 ILE 90 lone 6 73 - 8 - QD2 LEU 36 - HB2 GLU 54 lone 6 74 - 8 - 8257/9192=1 HG LEU 15 - HB2 GLU 54 lone 5 82 - 7 - 11190/4.6=2 HG2 LYS 52 - HB2 GLU 54 lone 5 79 - 7 - 4.8/9451=1, 9470/4.0=1 QG2 VAL 6 - HB2 GLU 54 lone 5 86 - 6 - QD1 ILE 67 - HB3 GLU 101 lone 5 94 - 5 - QG2 VAL 102 - HG13 ILE 90 lone 5 85 - 6 - QD2 LEU 17 - HG13 ILE 90 lone 5 80 - 6 - QG2 ILE 28 - HB2 GLU 94 poor 5 30 - 16 - 10114/3.0=3, ~10115=2...(4) QG1 VAL 6 - HB2 GLU 54 lone 5 79 - 6 - QD1 LEU 17 - HG13 ILE 90 lone 5 89 - 5 - QG2 ILE 28 - HB2 GLU 54 lone 4 60 - 7 - QG2 VAL 69 - HB3 GLU 63 lone 4 59 - 7 - HB2 LYS 84 - HB3 GLU 63 lone 4 92 - 4 - QG2 VAL 69 - HB2 GLU 54 lone 4 54 - 8 - QD1 ILE 67 - HB2 GLU 94 lone 4 49 - 8 - 10114/3.0=1, 8433/1.8=1 HB2 LYS 84 - HB2 GLU 54 lone 4 86 - 4 - QG2 VAL 69 - HB3 GLU 101 lone 4 59 - 7 - QD1 LEU 51 - HB2 GLU 54 lone 4 54 - 7 - 3.9/1623=1, 8344/3.0=1 QG2 VAL 25 - HB3 GLU 63 lone 4 79 - 5 - QD1 LEU 109 - HG13 ILE 90 lone 4 83 - 4 - QG2 ILE 11 - HB3 GLU 63 lone 3 71 - 5 - 8739/4.4=1 QD1 LEU 51 - HG13 ILE 90 lone 3 55 - 6 - QD1 LEU 12 - HB3 GLU 63 lone 3 81 - 4 - 9682/4.4=1 QG2 ILE 23 - HB2 GLU 54 lone 3 91 - 3 - HB2 LYS 84 - HB2 GLU 94 lone 3 47 - 7 - 11179/3.0=2, ~11178=1 HB2 LYS 84 - HG13 ILE 90 lone 3 87 - 3 - HG LEU 15 - HB3 GLU 101 lone 3 88 - 3 - QD1 LEU 109 - HB3 GLU 101 lone 3 88 - 3 - 7279/4.1=1 QG2 VAL 6 - HB3 GLU 101 lone 3 91 - 3 - QG1 VAL 6 - HB3 GLU 101 lone 2 85 - 3 - HG LEU 15 - HB3 GLU 63 lone 2 88 - 2 - HB2 LYS 84 - HB3 GLU 101 lone 2 91 - 2 - QD1 LEU 51 - HB3 GLU 101 lone 2 59 - 3 - QD2 LEU 36 - HB3 GLU 101 lone 2 80 - 2 - QD1 LEU 109 - HB3 GLU 63 lone 2 88 - 2 - QG2 ILE 23 - HB3 GLU 101 lone 2 96 - 2 - QG2 ILE 28 - HB3 GLU 101 lone 2 65 - 3 - HG LEU 15 - HG13 ILE 90 lone 2 83 - 2 - QG2 VAL 6 - HG13 ILE 90 lone 2 87 - 2 - QD2 LEU 36 - HB2 GLU 94 lone 2 39 - 5 - QD1 LEU 12 - HB2 GLU 94 lone 2 39 - 4 - HG2 LYS 52 - HB3 GLU 101 lone 2 85 - 2 - QG1 VAL 6 - HG13 ILE 90 lone 2 80 - 2 - QG2 VAL 102 - HB2 GLU 94 lone 2 46 - 3 - QG2 ILE 11 - HB2 GLU 94 lone 2 33 - 5 - QD1 LEU 17 - HB2 GLU 94 lone 1 48 - 3 - QD1 LEU 51 - HB3 GLU 63 lone 1 59 - 2 - QD2 LEU 17 - HB2 GLU 94 lone 1 42 - 3 - QG2 VAL 6 - HB3 GLU 63 lone 1 92 - 1 - HG2 LYS 52 - HB2 GLU 94 lone 1 42 - 3 - QG2 ILE 23 - HB2 GLU 94 lone 1 51 - 2 - QG1 VAL 6 - HB3 GLU 63 lone 1 85 - 1 - QG2 VAL 25 - HB2 GLU 94 lone 1 38 - 3 - QD1 LEU 109 - HB2 GLU 94 lone 1 44 - 2 - QG2 VAL 6 - HB2 GLU 94 lone 1 47 - 2 - QG1 VAL 6 - HB2 GLU 94 lone 1 42 - 2 - QD1 LEU 51 - HB2 GLU 94 lone 1 27 - 3 - HG LEU 15 - HB2 GLU 94 lone 1 44 - 1 - Peak 9683 from cnoeabs.peaks (1.94, 1.38, 18.12 ppm; 4.25 A): 4 out of 17 assignments used, quality = 0.93: HB3 GLU 63 + QB ALA 64 OK 83 100 - 83 - 4.4/1999=26, ~6831=15...(19) HG2 PRO 100 + QB ALA 64 OK 26 92 - 28 - 6832/2.9=4, ~2811=3...(12) HG3 PRO 100 + QB ALA 64 OK 26 92 - 28 - 6832/2.9=4, ~2811=3...(12) HG13 ILE 90 + QB ALA 64 OK 25 98 - 25 - 6832/2.9=3, 1958/5.0=3...(8) HB2 GLU 56 - QB ALA 64 OK 17 81 - 21 - 4.0/9693=5, 1.8/8406=4...(7) HB2 GLN 27 - QB ALA 64 OK 16 71 - 22 - 4.6/9693=3, 3.0/9684=2...(11) HB VAL 69 - QB ALA 64 OK 15 77 - 20 - 2.1/11217=6, ~8402=4...(6) HB3 GLU 101 - QB ALA 64 OK 15 100 - 15 - 6832/2.9=3, 4.0/1999=2...(6) HB3 GLN 27 - QB ALA 64 OK 14 65 - 22 - 4.6/9693=3, 3.0/9684=2...(11) HG3 PRO 35 - QB ALA 64 OK 11 61 - 18 - ~6831=2, 2.3/9684=2...(7) HB3 LEU 70 - QB ALA 64 lone 10 100 - 10 - 6832/2.9=1, 8432/8407=1...(4) HB2 GLU 54 - QB ALA 64 lone 9 96 - 9 - 6832/2.9=1, 9679=1 HB3 GLN 89 - QB ALA 64 lone 8 98 - 8 - 6832/2.9=1 HG3 PRO 43 - QB ALA 64 lone 6 96 - 6 - 4.8/9695=3 HB2 LYS 31 - QB ALA 64 lone 6 63 - 9 - 4.6/6407=1 HB2 GLU 94 - QB ALA 64 lone 4 61 - 7 - HB3 GLN 19 - QB ALA 64 lone 2 61 - 2 - Peak 9684 from cnoeabs.peaks (2.18, 1.38, 18.12 ppm; 4.25 A): 2 out of 11 assignments used, quality = 0.98: HG2 GLU 63 + QB ALA 64 OK 86 100 - 86 - 9674/2.1=14, 1985/2.9=14...(25) HG3 GLU 63 + QB ALA 64 OK 86 100 - 86 - 9674/2.1=14, 1985/2.9=14...(25) HG2 GLU 110 - QB ALA 64 OK 20 98 - 20 - 3.0/8406=4, ~6831=3...(7) HB2 PRO 35 - QB ALA 64 OK 18 100 - 19 - 6833/2.9=3, 1959/5.0=3...(6) HG3 GLN 96 - QB ALA 64 OK 18 88 - 20 - ~2640=4, ~2650=3...(7) HG3 GLN 27 - QB ALA 64 OK 17 100 - 18 - 6833/2.9=3, ~6831=2...(6) HB VAL 102 - QB ALA 64 OK 11 98 - 11 - 6833/2.9=2, ~10220=1...(5) HB3 GLU 94 - QB ALA 64 lone 6 82 - 7 - HB3 GLU 54 - QB ALA 64 lone 6 70 - 8 - 1.8/9683=1 HG2 GLU 94 - QB ALA 64 lone 6 75 - 7 - HB2 ASN 20 - QB ALA 64 lone 2 71 - 3 - Peak 9685 from cnoeabs.peaks (2.17, 3.99, 55.13 ppm; 3.88 A): 2 out of 22 assignments used, quality = 0.97: HG3 GLU 63 + HA ALA 64 OK 81 100 - 82 - 9674=16, 4.1/9669=13...(27) HG2 GLU 63 + HA ALA 64 OK 81 100 - 82 - 9674=16, 4.1/9669=13...(27) HB3 GLU 94 - HA ALA 93 OK 29 47 - 62 - ~10095=13, 7182/3.6=11...(13) HG2 GLU 94 - HA ALA 93 OK 26 44 - 59 - 10113/2.1=17...(11) HG2 GLU 110 - HA ALA 64 OK 18 100 - 18 - 3.0/1998=3, ~6831=3...(6) HG3 GLN 96 - HA ALA 93 OK 15 30 - 49 - 3.0/2650=10, 3.0/2640=9...(13) HG3 GLN 27 - HA ALA 64 OK 14 94 - 15 - 6833/3.0=2, ~6831=2...(5) HB2 PRO 35 - HA ALA 64 OK 14 95 - 14 - 6833/3.0=3, 9684/2.1=2...(5) HG3 GLN 96 - HA ALA 64 OK 13 70 - 19 - 3.0/2650=4, 3.0/2640=4...(7) HG12 ILE 90 - HA ALA 64 OK 11 75 - 15 - ~6832=2, ~9683=2...(8) HB3 GLU 54 - HA ALA 93 OK 10 41 - 25 - 7182/3.6=5, 8518/2.1=4...(10) HB VAL 102 - HA ALA 64 poor 9 88 - 10 - 6833/3.0=1, 9684/2.1=1...(4) HG3 GLU 63 - HA ALA 93 poor 8 52 - 15 - 9674=2, 4.1/9669=2...(4) HG2 GLU 63 - HA ALA 93 poor 8 52 - 15 - 9674=2, 4.1/9669=2...(4) HB3 GLU 94 - HA ALA 64 lone 7 96 - 8 - 3.9/7178=1 HG2 GLU 94 - HA ALA 64 lone 7 92 - 8 - HB3 GLU 54 - HA ALA 64 lone 6 88 - 7 - HG12 ILE 90 - HA ALA 93 poor 4 33 - 13 - 7182/3.6=4, 2603/4.7=3...(4) HG2 GLU 110 - HA ALA 93 lone 4 53 - 7 - HB2 PRO 35 - HA ALA 93 lone 2 46 - 5 - HG3 GLN 27 - HA ALA 93 lone 1 46 - 3 - HB VAL 102 - HA ALA 93 lone 1 41 - 2 - Peak 9686 from cnoeabs.peaks (1.95, 3.99, 55.13 ppm; 4.34 A): 4 out of 36 assignments used, quality = 0.92: HB3 GLU 63 + HA ALA 64 OK 81 99 - 83 - 4.4/6835=28, 3.0/9669=20...(17) HG2 PRO 100 + HA ALA 64 OK 27 99 - 27 - 6832/3.0=4, 9683/2.1=3...(11) HG3 PRO 100 + HA ALA 64 OK 27 99 - 27 - 6832/3.0=4, 9683/2.1=3...(11) HB2 GLU 94 + HA ALA 93 OK 24 37 - 64 - ~10095=16, ~10113=12...(12) HG13 ILE 90 - HA ALA 64 OK 21 100 - 21 - 6832/3.0=3, 9683/2.1=3...(9) HB VAL 69 - HA ALA 64 OK 19 93 - 21 - 2.1/8402=6, ~11217=4...(7) HB2 GLN 27 - HA ALA 64 OK 18 90 - 20 - 4.6/1997=2, 6832/3.0=2...(11) HB3 GLN 27 - HA ALA 64 OK 17 85 - 19 - 4.6/1997=2, 9683/2.1=2...(10) HB2 GLU 54 - HA ALA 93 OK 15 53 - 29 - ~8518=5, ~9474=4...(13) HB2 GLU 56 - HA ALA 64 OK 13 59 - 22 - 1.8/1998=4, 4.0/1997=4...(10) HB3 GLU 101 - HA ALA 64 OK 13 100 - 13 - 6832/3.0=3, ~2843=2...(5) HB3 LEU 70 - HA ALA 64 OK 12 100 - 12 - 8432/8439=2, 1.8/8408=1...(5) HB ILE 90 - HA ALA 64 OK 12 70 - 17 - 2.1/8403=2, ~9683=2...(10) HB2 LYS 31 - HA ALA 64 lone 7 84 - 9 - 3.0/1995=1, 3.6/11216=1 HB2 GLU 54 - HA ALA 64 lone 7 100 - 7 - 6832/3.0=1, 9683/2.1=1 HG13 ILE 90 - HA ALA 93 poor 7 53 - 13 - 7181/3.6=3, ~8518=2...(5) HB3 GLU 63 - HA ALA 93 poor 7 51 - 13 - 4.4/6835=3, 3.0/9669=2...(4) HB2 GLU 94 - HA ALA 64 lone 6 82 - 7 - 3.9/7178=1 HB3 GLN 89 - HA ALA 64 lone 5 100 - 5 - 6832/3.0=1 HG3 PRO 43 - HA ALA 64 lone 5 82 - 6 - 4.8/9696=3 HB VAL 69 - HA ALA 93 poor 5 45 - 11 - 2177/4.7=3, ~10095=2...(4) HB2 GLN 72 - HA ALA 64 lone 5 59 - 8 - ~10491=2, ~9691=2...(4) HB3 GLN 89 - HA ALA 93 lone 4 53 - 7 - ~10094=2 HB ILE 90 - HA ALA 93 poor 3 30 - 12 - 7181/3.6=4, 2590/4.7=2...(4) HB3 LEU 70 - HA ALA 93 lone 2 53 - 4 - HB2 GLU 56 - HA ALA 93 lone 2 25 - 6 - HB3 GLU 101 - HA ALA 93 lone 2 52 - 3 - HB3 GLN 19 - HA ALA 64 lone 1 82 - 2 - HB2 GLN 27 - HA ALA 93 lone 1 42 - 3 - HB2 GLN 72 - HA ALA 93 lone 1 25 - 5 - 7181/3.6=2, 2590/4.7=1 HB3 GLN 27 - HA ALA 93 lone 1 39 - 3 - HB3 GLN 19 - HA ALA 93 lone 1 37 - 3 - HG3 PRO 100 - HA ALA 93 lone 1 51 - 2 - HG2 PRO 100 - HA ALA 93 lone 1 51 - 2 - HG3 PRO 43 - HA ALA 93 lone 1 37 - 3 - HB2 LYS 31 - HA ALA 93 lone 1 38 - 2 - Peak 9687 from cnoeabs.peaks (1.24, 3.99, 55.13 ppm; 4.03 A): 5 out of 20 assignments used, quality = 0.95: HG12 ILE 67 + HA ALA 64 OK 88 98 - 91 - 2.1/8439=30, 8438=27...(23) HG12 ILE 67 + HA ALA 93 OK 21 49 - 43 - 8438=11, 2.1/8439=11...(8) HD2 LYS 52 + HA ALA 64 OK 21 99 - 21 - 2136/8439=2, 2.9/8403=2...(10) HG13 ILE 23 + HA ALA 64 OK 18 100 - 18 - ~9689=3, 3.2/8403=2...(7) HB2 LEU 83 + HA ALA 64 OK 16 100 - 16 - ~8409=2, 10548/2.1=2...(6) HG12 ILE 28 - HA ALA 64 poor 9 68 - 13 - 4.8/1997=2, 2136/8439=1...(4) HB3 LEU 15 - HA ALA 64 lone 8 99 - 8 - HG2 LYS 84 - HA ALA 64 lone 6 79 - 7 - 1.8/1995=1 HD2 LYS 84 - HA ALA 64 lone 5 70 - 7 - 1.8/1995=1, 2.9/1995=1 HG2 LYS 88 - HA ALA 64 lone 4 61 - 6 - 3.0/1995=1 HB ILE 61 - HA ALA 64 lone 3 61 - 5 - ~8375=1 HB2 LEU 83 - HA ALA 93 lone 3 53 - 5 - 10557/3.6=1 HD2 LYS 52 - HA ALA 93 lone 2 51 - 5 - HG13 ILE 23 - HA ALA 93 lone 2 52 - 3 - HG2 LYS 88 - HA ALA 93 lone 1 26 - 6 - ~7173=1 HG12 ILE 28 - HA ALA 93 lone 1 29 - 3 - HB3 LEU 15 - HA ALA 93 lone 1 51 - 2 - HB ILE 61 - HA ALA 93 lone 1 26 - 3 - HG2 LYS 84 - HA ALA 93 lone 0 35 - 1 - HD2 LYS 84 - HA ALA 93 lone 0 30 - 1 - Peak 9691 from cnoeabs.peaks (2.65, 1.38, 18.12 ppm; 4.55 A): 4 out of 7 assignments used, quality = 0.75: HB3 ASP 65 + QB ALA 64 OK 57 100 - 57 - 4.0/2002=24, 4.6/9694=14...(6) HB2 PHE 40 + QB ALA 64 OK 20 99 - 21 - 6847/3.6=5, 9690/2.9=5...(6) HB3 PHE 10 + QB ALA 64 OK 18 100 - 18 - 6847/3.6=4, 2006/4.6=4...(6) HG3 GLN 72 + QB ALA 64 OK 11 93 - 12 - 9690/2.9=3, ~10491=2...(5) HB2 ASP 82 - QB ALA 64 lone 8 84 - 10 - 9690/2.9=2, 10403=1, 6847/3.6=1 HB3 GLN 81 - QB ALA 64 lone 7 88 - 8 - 9690/2.9=1, 6847/3.6=1 HB2 ASN 87 - QB ALA 64 lone 2 59 - 3 - Peak 9693 from cnoeabs.peaks (8.54, 1.38, 18.12 ppm; 4.37 A): 5 out of 6 assignments used, quality = 0.91: H ILE 67 + QB ALA 64 OK 75 100 - 75 - 6869/2.1=22, 4.0/8406=16...(12) H GLU 56 + QB ALA 64 OK 33 100 - 33 - 1997/2.1=6, 9698/2.9=5...(12) H ILE 28 + QB ALA 64 OK 22 87 - 26 - 1997/2.1=4, 10457/5.0=4...(8) H VAL 14 + QB ALA 64 OK 22 100 - 22 - 9698/2.9=5, 1997/2.1=4...(7) H ASP 46 + QB ALA 64 OK 14 79 - 18 - 6869/2.1=4, 6870/3.6=3...(6) H SER 9 - QB ALA 64 lone 4 65 - 7 - 10457/5.0=1 Peak 9694 from cnoeabs.peaks (7.83, 1.38, 18.12 ppm; 4.31 A): 4 out of 4 assignments used, quality = 0.90: H ARG 66 + QB ALA 64 OK 80 100 - 80 - 6854/3.6=22, 6852/2.9=21...(15) HE22 GLN 49 + QB ALA 64 OK 28 100 - 28 - 6838/2.9=6, 6848/3.6=4...(10) H THR 37 + QB ALA 64 OK 20 98 - 21 - 6838/2.9=5, 1962/5.0=4...(5) H ALA 47 + QB ALA 64 OK 12 82 - 14 - 6838/2.9=3, 6848/3.6=2...(5) Peak 9695 from cnoeabs.peaks (7.60, 1.38, 18.12 ppm; 5.14 A): 3 out of 8 assignments used, quality = 0.83: H ASN 68 + QB ALA 64 OK 75 100 - 76 - 6889/2.1=30, 4.5/8406=19...(11) H ARG 44 + QB ALA 64 OK 19 100 - 19 - 9696/2.1=5, 2107/8406=2...(6) H GLN 49 + QB ALA 64 OK 13 79 - 16 - 6.8/9694=4, 9696/2.1=3...(7) H GLN 86 - QB ALA 64 poor 6 59 - 11 - 9696/2.1=2, 10021/5.0=2 H GLU 54 - QB ALA 64 lone 5 61 - 8 - 4.0/9683=1 HE21 GLN 19 - QB ALA 64 lone 3 73 - 4 - HD21 ASN 78 - QB ALA 64 lone 3 68 - 4 - HD21 ASN 20 - QB ALA 64 lone 2 68 - 3 - Peak 9696 from cnoeabs.peaks (7.59, 3.99, 55.13 ppm; 4.23 A): 3 out of 12 assignments used, quality = 0.79: H ASN 68 + HA ALA 64 OK 70 100 - 71 - 6889=31, 4.5/2099=17...(11) H ASN 68 + HA ALA 93 OK 16 52 - 31 - 6889=11, 4.5/2099=6...(8) H ARG 44 + HA ALA 64 OK 15 100 - 15 - 9695/2.1=4, 2139/8439=2...(6) H GLN 49 - HA ALA 64 poor 10 94 - 10 - 9695/2.1=3, 2139/8439=2...(5) H GLN 86 - HA ALA 64 lone 5 81 - 6 - 9695/2.1=1 H ARG 44 - HA ALA 93 lone 3 52 - 6 - HD21 ASN 78 - HA ALA 64 lone 2 87 - 3 - H GLN 49 - HA ALA 93 lone 2 46 - 4 - H GLN 86 - HA ALA 93 lone 1 36 - 4 - HD21 ASN 78 - HA ALA 93 lone 1 40 - 2 - HD22 ASN 87 - HA ALA 64 lone 0 59 - 1 - HD22 ASN 87 - HA ALA 93 lone 0 25 - 1 - Peak 9705 from cnoeabs.peaks (0.43, 1.59, 29.68 ppm; 4.52 A): 2 out of 15 assignments used, quality = 0.99: QD1 LEU 55 + HB2 ARG 66 OK 96 100 - 97 - 9710/2.9=19, 8421/3.0=18...(49) QD1 LEU 70 + HB2 ARG 66 OK 79 98 - 81 - 8421/3.0=15, 9708/1.8=15...(24) QD2 LEU 15 - HB2 ARG 66 OK 42 100 - 42 - 9708/1.8=7, 8421/3.0=6...(8) QD1 LEU 55 - HB3 LYS 58 OK 36 64 - 57 - ~1784=6, ~1668=5...(24) HG3 LYS 98 - HB2 ARG 66 OK 35 57 - 61 - ~2719=6, ~10152=5...(34) HB2 LYS 52 - HB2 ARG 66 OK 34 61 - 55 - ~1516=6, ~9421=6...(30) QD1 LEU 55 - HG13 ILE 77 OK 34 78 - 43 - ~9976=6, ~8513=5...(19) QD2 LEU 15 - HB3 LYS 58 OK 21 63 - 33 - ~9547=9, ~9549=7...(6) HB2 LYS 52 - HG13 ILE 77 OK 18 41 - 44 - ~10789=9, ~8508=8...(14) QD1 LEU 70 - HG13 ILE 77 OK 14 73 - 19 - ~10789=2 QD1 LEU 70 - HB3 LYS 58 poor 9 60 - 15 - 8470/3.0=2, 1693/1.8=1 HB2 LYS 52 - HB3 LYS 58 poor 5 32 - 16 - ~9562=2, ~1767=1...(6) QD2 LEU 15 - HG13 ILE 77 lone 4 77 - 5 - HG3 LYS 98 - HG13 ILE 77 lone 3 38 - 7 - ~2721=1, ~2701=1, ~2711=1 HG3 LYS 98 - HB3 LYS 58 lone 3 30 - 9 - ~2719=1 Peak 9706 from cnoeabs.peaks (0.33, 1.59, 29.68 ppm; 3.76 A): 5 out of 15 assignments used, quality = 1.00: QD2 LEU 55 + HB2 ARG 66 OK 90 100 - 90 - 9496/3.0=11, 9709/1.8=10...(51) QG2 ILE 61 + HB2 ARG 66 OK 74 99 - 75 - 9624/3.0=17, 8384/3.9=14...(25) QG2 ILE 61 + HB3 LYS 58 OK 53 62 - 86 - ~9547=10, 1917/3.0=9...(37) HB2 LYS 58 + HB3 LYS 58 OK 52 52 - 100 - 1.8=100 HB2 LYS 58 + HB2 ARG 66 OK 51 90 - 58 - 9711/2.9=6, 9709/1.8=6...(28) QG1 VAL 21 - HG13 ILE 77 OK 43 67 - 64 - 8865/3.1=22, 8119/1.8=15...(8) QD2 LEU 55 - HB3 LYS 58 OK 37 64 - 58 - 9499/4.8=6, 8353/3.7=6...(26) QD2 LEU 55 - HG13 ILE 77 OK 27 78 - 35 - 9976/2.1=5, ~8513=3...(15) QG2 VAL 76 - HG13 ILE 77 OK 27 46 - 60 - 9976/2.1=10, 4.2/7098=7...(20) QG1 VAL 21 - HB2 ARG 66 OK 20 92 - 21 - 8868=3, 11273/3.0=3...(9) HB2 LYS 58 - HG13 ILE 77 OK 16 64 - 25 - ~2457=2, ~2451=2...(12) QG2 VAL 76 - HB2 ARG 66 poor 10 68 - 14 - 9709/1.8=1, 4.2/7098=1...(5) QG2 ILE 61 - HG13 ILE 77 poor 10 76 - 12 - 9976/2.1=1, 8371=1 QG1 VAL 21 - HB3 LYS 58 lone 3 54 - 6 - QG2 VAL 76 - HB3 LYS 58 lone 2 36 - 6 - Peak 9708 from cnoeabs.peaks (0.43, 1.71, 29.68 ppm; 4.42 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 55 + HB3 ARG 66 OK 96 100 - 96 - 9710/2.9=20, 9712/2.9=18...(52) QD1 LEU 70 + HB3 ARG 66 OK 79 100 - 79 - 8421/3.0=14, 9710/2.9=14...(26) QD2 LEU 15 - HB3 ARG 66 OK 38 97 - 39 - 8421/3.0=6, 9710/2.9=6...(10) Peak 9709 from cnoeabs.peaks (0.33, 1.71, 29.68 ppm; 4.35 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 55 + HB3 ARG 66 OK 95 100 - 95 - 2.1/9708=16, 9496/3.0=14...(54) QG2 ILE 61 + HB3 ARG 66 OK 84 99 - 85 - 9624/3.0=22, 8384/3.9=19...(30) HB2 LYS 58 + HB3 ARG 66 OK 59 88 - 67 - 9711/2.9=8, 9713/2.9=7...(35) QG1 VAL 21 - HB3 ARG 66 OK 22 93 - 23 - 8868/1.8=4, 11273/3.0=4...(8) QG2 VAL 76 - HB3 ARG 66 OK 12 70 - 17 - 9496/3.0=2, 9711/2.9=1...(7) Peak 9710 from cnoeabs.peaks (0.42, 1.29, 28.16 ppm; 3.56 A): 2 out of 3 assignments used, quality = 0.94: QD1 LEU 55 + HG2 ARG 66 OK 84 99 - 85 - 9712/1.8=17, 9715/2.8=11...(42) QD1 LEU 70 + HG2 ARG 66 OK 60 100 - 60 - 9712/1.8=12, 9715/2.8=8...(16) QD2 LEU 15 - HG2 ARG 66 OK 24 91 - 27 - 9712/1.8=5, 9718/2.8=4...(7) Peak 9711 from cnoeabs.peaks (0.33, 1.29, 28.16 ppm; 3.97 A): 3 out of 5 assignments used, quality = 0.99: QD2 LEU 55 + HG2 ARG 66 OK 90 100 - 91 - 2.1/9710=20, 9713/1.8=13...(43) QG2 ILE 61 + HG2 ARG 66 OK 77 99 - 78 - 9624/3.8=15, 8384/4.6=13...(28) HB2 LYS 58 + HG2 ARG 66 OK 60 90 - 67 - 9713/1.8=8, 1764=6...(35) QG1 VAL 21 - HG2 ARG 66 OK 17 92 - 18 - 8868/2.9=3, 11273/3.8=3...(7) QG2 VAL 76 - HG2 ARG 66 OK 10 68 - 15 - 9713/1.8=1, ~10930=1...(6) Peak 9712 from cnoeabs.peaks (0.43, 1.13, 28.16 ppm; 3.40 A): 3 out of 6 assignments used, quality = 0.94: QD1 LEU 55 + HG3 ARG 66 OK 82 100 - 82 - 9710/1.8=17, 9715/2.8=10...(39) QD1 LEU 70 + HG3 ARG 66 OK 57 100 - 57 - 9710/1.8=12, 9715/2.8=8...(16) QD2 LEU 15 + HG3 ARG 66 OK 25 97 - 26 - 9710/1.8=5, 9718/2.8=4...(7) QD1 LEU 55 - HD3 LYS 98 poor 9 55 - 16 - 8349=2, 2.1/9713=1, 8348/1.8=1 QD1 LEU 70 - HD3 LYS 98 poor 7 55 - 13 - 2.1/8469=2, 8349=1, ~11287=1 QD2 LEU 15 - HD3 LYS 98 poor 7 50 - 13 - 408/1.8=1 Peak 9713 from cnoeabs.peaks (0.33, 1.13, 28.16 ppm; 3.74 A): 3 out of 10 assignments used, quality = 0.99: QD2 LEU 55 + HG3 ARG 66 OK 88 100 - 89 - 2.1/9712=17, 9711/1.8=12...(46) QG2 ILE 61 + HG3 ARG 66 OK 74 99 - 75 - 9624/3.8=14, 8369=14...(27) HB2 LYS 58 + HG3 ARG 66 OK 52 90 - 58 - 9711/1.8=8, 9719/2.8=5...(27) QG1 VAL 21 - HG3 ARG 66 OK 16 92 - 17 - 8868/2.9=3, 9711/1.8=2...(7) QG2 ILE 61 - HD3 LYS 98 OK 13 53 - 24 - 8369=4, 8372/3.0=4...(5) QD2 LEU 55 - HD3 LYS 98 OK 11 55 - 19 - 2.1/9712=2, 9508=2...(5) QG2 VAL 76 - HG3 ARG 66 poor 10 68 - 14 - 2.1/10930=2, 9711/1.8=1...(4) QG2 VAL 76 - HD3 LYS 98 poor 6 30 - 21 - 8505/3.0=5, 9955/3.0=2...(8) HB2 LYS 58 - HD3 LYS 98 poor 5 44 - 10 - QG1 VAL 21 - HD3 LYS 98 lone 3 46 - 7 - 8119/3.0=1 Peak 9714 from cnoeabs.peaks (0.76, 2.79, 42.68 ppm; 4.36 A): 2 out of 13 assignments used, quality = 0.96: HB3 LEU 55 + HD2 ARG 66 OK 91 100 - 91 - 3.1/9715=15, ~9718=10...(56) QD2 LEU 36 + HD2 ARG 66 OK 57 84 - 68 - ~8243=8, 11165/2.8=6...(36) HG2 LYS 52 - HD2 ARG 66 OK 41 79 - 52 - 1537=6, 1.8/1548=6...(23) QG2 VAL 69 - HD2 ARG 66 OK 36 96 - 37 - 8455/5.3=7, 9806=6...(11) QG2 ILE 28 - HD2 ARG 66 OK 35 94 - 37 - 9053/1.8=4, 11165/2.8=3...(17) QD1 ILE 23 - HD2 ARG 66 OK 33 99 - 34 - 2.1/2073=3, 647/3.4=2...(13) QD1 ILE 67 - HD2 ARG 66 OK 30 63 - 48 - 11166/2.8=6, 4.2/9726=6...(21) QG2 ILE 23 - HD2 ARG 66 OK 17 59 - 29 - 3.2/2073=3, 9053/1.8=3...(11) QD1 ILE 11 - HD2 ARG 66 OK 16 100 - 16 - 11165/2.8=1, ~8053=1...(4) QG2 ILE 90 - HD2 ARG 66 lone 8 95 - 8 - QD2 LEU 109 - HD2 ARG 66 lone 5 99 - 5 - QG1 VAL 29 - HD2 ARG 66 lone 4 98 - 4 - QG2 VAL 29 - HD2 ARG 66 lone 2 59 - 3 - Peak 9715 from cnoeabs.peaks (0.42, 2.79, 42.68 ppm; 4.14 A): 2 out of 3 assignments used, quality = 0.97: QD1 LEU 55 + HD2 ARG 66 OK 91 99 - 92 - 9710/2.8=18, 9718/1.8=17...(47) QD1 LEU 70 + HD2 ARG 66 OK 69 100 - 69 - 9710/2.8=13, 9718/1.8=13...(23) QD2 LEU 15 - HD2 ARG 66 OK 30 91 - 33 - 9718/1.8=6, 9710/2.8=5...(7) Peak 9716 from cnoeabs.peaks (0.33, 2.79, 42.68 ppm; 4.68 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 55 + HD2 ARG 66 OK 95 100 - 95 - 2.1/9715=21, ~9718=15...(47) QG2 ILE 61 + HD2 ARG 66 OK 83 99 - 84 - 9623=17, 9624/5.3=15...(28) HB2 LYS 58 + HD2 ARG 66 OK 60 90 - 67 - 9719/1.8=10, 9711/2.8=9...(30) QG1 VAL 21 - HD2 ARG 66 OK 20 92 - 22 - 8868/3.4=4, 9719/1.8=3...(7) QG2 VAL 76 - HD2 ARG 66 OK 13 68 - 18 - 3.2/9726=2, 9719/1.8=2...(9) Peak 9717 from cnoeabs.peaks (0.78, 2.90, 42.68 ppm; 4.43 A): 4 out of 12 assignments used, quality = 0.99: HB3 LEU 55 + HD3 ARG 66 OK 90 97 - 93 - 3.1/9718=16, ~9715=11...(59) QD2 LEU 36 + HD3 ARG 66 OK 68 100 - 68 - 2.1/8243=9, 11165/2.8=7...(34) HG2 LYS 52 + HD3 ARG 66 OK 53 99 - 54 - 9421/5.3=6, 1537/1.8=6...(23) QD1 ILE 67 + HD3 ARG 66 OK 51 94 - 55 - 11166/2.8=9, 8428/2.8=8...(21) QG2 ILE 28 - HD3 ARG 66 OK 41 100 - 41 - 11165/2.8=4, 9053=3...(19) QG2 VAL 69 - HD3 ARG 66 OK 36 100 - 37 - 8455/5.3=7, 9806/1.8=6...(11) QG2 ILE 23 - HD3 ARG 66 OK 29 92 - 32 - 3.2/2082=3, 11165/2.8=2...(13) QD1 ILE 23 - HD3 ARG 66 OK 27 79 - 34 - 2.1/2082=3, 9714/1.8=3...(16) QD1 ILE 11 - HD3 ARG 66 OK 13 95 - 14 - 9714/1.8=1, 11165/2.8=1, ~8053=1 QG2 ILE 90 - HD3 ARG 66 lone 10 100 - 10 - QD2 LEU 109 - HD3 ARG 66 lone 4 79 - 5 - QG1 VAL 29 - HD3 ARG 66 lone 3 75 - 4 - Peak 9718 from cnoeabs.peaks (0.43, 2.90, 42.68 ppm; 4.17 A): 2 out of 3 assignments used, quality = 0.97: QD1 LEU 55 + HD3 ARG 66 OK 92 100 - 92 - 9715/1.8=18, 9710/2.8=18...(47) QD1 LEU 70 + HD3 ARG 66 OK 67 99 - 68 - 9715/1.8=14, 9710/2.8=13...(22) QD2 LEU 15 - HD3 ARG 66 OK 33 99 - 33 - 9715/1.8=6, 9712/2.8=5...(8) Peak 9719 from cnoeabs.peaks (0.33, 2.90, 42.68 ppm; 4.55 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 55 + HD3 ARG 66 OK 94 100 - 94 - 2.1/9718=20, ~9715=14...(48) QG2 ILE 61 + HD3 ARG 66 OK 79 100 - 79 - 9623/1.8=14, 9624/5.3=14...(28) HB2 LYS 58 + HD3 ARG 66 OK 62 94 - 66 - 9711/2.8=9, 9716/1.8=8...(31) QG1 VAL 21 - HD3 ARG 66 OK 17 87 - 20 - 8868/3.4=3, 9716/1.8=3...(7) QG2 VAL 76 - HD3 ARG 66 OK 10 59 - 17 - 2.1/9926=2, 9716/1.8=2...(9) Peak 9720 from cnoeabs.peaks (1.91, 2.90, 42.68 ppm; 4.63 A): 2 out of 9 assignments used, quality = 0.95: HB2 GLU 56 + HD3 ARG 66 OK 79 100 - 79 - 3.0/9522=22, 3.0/9526=20...(14) HG3 GLU 56 + HD3 ARG 66 OK 77 99 - 77 - 1.8/9522=26, 9524=25...(11) HB3 GLN 96 - HD3 ARG 66 OK 25 75 - 34 - 9724/1.8=5, ~10136=4...(14) HB3 GLU 63 - HD3 ARG 66 OK 18 65 - 28 - ~1964=5, ~2042=4...(10) HB VAL 103 - HD3 ARG 66 OK 13 70 - 18 - 9724/1.8=2, 2.1/10834=2...(7) HG3 PRO 43 - HD3 ARG 66 poor 9 93 - 10 - 2.3/9727=2, 9724/1.8=1, ~9726=1 HB3 ARG 44 - HD3 ARG 66 lone 9 93 - 10 - 9724/1.8=2 HG3 PRO 35 - HD3 ARG 66 lone 6 100 - 6 - 9724/1.8=1 HB2 GLU 110 - HD3 ARG 66 lone 5 98 - 6 - 1.8/10028=1, 1731/9522=1 Peak 9721 from cnoeabs.peaks (2.37, 2.90, 42.68 ppm; 4.84 A): 2 out of 10 assignments used, quality = 0.82: HG2 GLU 56 + HD3 ARG 66 OK 77 98 - 80 - 9522=29, 1.8/9524=23...(12) HB2 GLN 81 + HD3 ARG 66 OK 22 96 - 23 - 9723/1.8=7, ~10608=3...(8) HG2 GLU 75 - HD3 ARG 66 lone 7 100 - 7 - 3.8/2359=2, 9723/1.8=1 HG2 GLN 50 - HD3 ARG 66 lone 7 93 - 8 - 9723/1.8=2 HB3 LEU 17 - HD3 ARG 66 lone 7 99 - 7 - 9723/1.8=2 HB2 PHE 41 - HD3 ARG 66 lone 6 98 - 6 - 9723/1.8=1 HG2 GLU 54 - HD3 ARG 66 lone 5 85 - 6 - 9723/1.8=2, 9460/5.3=1 HB2 PRO 100 - HD3 ARG 66 lone 4 100 - 4 - HB2 GLU 101 - HD3 ARG 66 lone 3 95 - 3 - 9723/1.8=1 HG3 GLN 19 - HD3 ARG 66 lone 3 90 - 3 - Peak 9723 from cnoeabs.peaks (2.36, 2.79, 42.68 ppm; 5.09 A): 2 out of 11 assignments used, quality = 0.78: HG2 GLU 56 + HD2 ARG 66 OK 69 87 - 80 - 9522/1.8=25, 1.8/9523=21...(11) HB2 GLN 81 + HD2 ARG 66 OK 30 100 - 30 - 9721/1.8=6, 10614=5...(11) HB3 LEU 17 - HD2 ARG 66 lone 8 100 - 8 - 9721/1.8=2 HG2 GLN 50 - HD2 ARG 66 lone 7 77 - 10 - 9721/1.8=2, 3.9/11162=1 HG2 GLU 54 - HD2 ARG 66 lone 6 97 - 7 - 9460/5.3=2, 9721/1.8=2 HG2 GLU 75 - HD2 ARG 66 lone 6 98 - 6 - 9721/1.8=2 HB2 PHE 41 - HD2 ARG 66 lone 6 88 - 7 - 9721/1.8=2, ~9729=1 HB2 GLU 101 - HD2 ARG 66 lone 4 100 - 4 - HB2 PRO 100 - HD2 ARG 66 lone 4 99 - 4 - 9721/1.8=1 HB3 ASP 26 - HD2 ARG 66 lone 3 68 - 5 - ~8161=1 HG3 GLN 19 - HD2 ARG 66 lone 2 71 - 3 - Peak 9724 from cnoeabs.peaks (1.90, 2.79, 42.68 ppm; 4.99 A): 2 out of 11 assignments used, quality = 0.97: HG3 GLU 56 + HD2 ARG 66 OK 82 100 - 82 - 9523=25, 9524/1.8=24...(12) HB2 GLU 56 + HD2 ARG 66 OK 82 97 - 84 - 3.0/9525=22, 3.0/9521=18...(14) HB3 GLN 96 - HD2 ARG 66 OK 34 87 - 39 - ~10136=5, 9720/1.8=5...(15) HB VAL 103 - HD2 ARG 66 OK 17 82 - 20 - 10714/3.4=3, 9720/1.8=2...(8) HB3 ARG 44 - HD2 ARG 66 OK 11 98 - 11 - 9720/1.8=2 HG3 PRO 43 - HD2 ARG 66 OK 11 84 - 13 - 2.3/9726=2, 9720/1.8=2, ~9727=2 HG3 PRO 35 - HD2 ARG 66 lone 8 100 - 8 - 2.3/11162=1, 9720/1.8=1 HB2 GLU 110 - HD2 ARG 66 lone 6 100 - 6 - 1708/9525=1, ~10028=1 HB2 LEU 17 - HD2 ARG 66 lone 4 61 - 7 - 1.8/9723=2, ~9721=2 HB3 LEU 12 - HD2 ARG 66 lone 4 70 - 5 - HB2 GLN 89 - HD2 ARG 66 lone 1 61 - 2 - Peak 9726 from cnoeabs.peaks (3.55, 2.79, 42.68 ppm; 5.00 A): 3 out of 8 assignments used, quality = 0.95: HA GLU 56 + HD2 ARG 66 OK 83 100 - 83 - 9526/1.8=27, 9525=27...(17) HA ILE 67 + HD2 ARG 66 OK 60 99 - 62 - 9727/1.8=11, 3.0/2078=7...(21) HA TRP 48 + HD2 ARG 66 OK 31 79 - 39 - 3.0/8603=5, 9727/1.8=5...(14) HD2 PRO 43 - HD2 ARG 66 OK 13 88 - 14 - 9727/1.8=2, 2.3/9724=2...(4) HA VAL 76 - HD2 ARG 66 OK 12 73 - 16 - 9727/1.8=2, 3.2/9716=2...(5) HA THR 74 - HD2 ARG 66 lone 9 100 - 9 - 9727/1.8=2, 9914/8636=1 HB3 TRP 60 - HD2 ARG 66 lone 5 87 - 6 - 9727/1.8=1 HA PRO 43 - HD2 ARG 66 lone 4 63 - 6 - 3.8/9724=1 Peak 9727 from cnoeabs.peaks (3.56, 2.90, 42.68 ppm; 5.13 A): 2 out of 7 assignments used, quality = 0.94: HA GLU 56 + HD3 ARG 66 OK 84 99 - 86 - 9526=29, 9525/1.8=26...(17) HA ILE 67 + HD3 ARG 66 OK 63 99 - 63 - 9726/1.8=12, 3.0/2087=8...(22) HA TRP 48 - HD3 ARG 66 OK 25 84 - 29 - 9726/1.8=6, ~8603=4...(9) HA VAL 76 - HD3 ARG 66 OK 12 68 - 18 - 9726/1.8=2, 3.2/9926=2...(6) HD2 PRO 43 - HD3 ARG 66 OK 12 84 - 14 - 9726/1.8=2, 2.3/9720=2...(5) HA THR 74 - HD3 ARG 66 lone 9 99 - 9 - 9726/1.8=2 HB3 TRP 60 - HD3 ARG 66 lone 6 91 - 7 - 5.3/9592=2 Peak 9729 from cnoeabs.peaks (6.88, 1.59, 29.68 ppm; 4.92 A): 7 out of 18 assignments used, quality = 0.86: H ASP 65 + HB2 ARG 66 OK 51 100 - 51 - 6854/3.9=25, 6870/4.7=12...(9) H TRP 60 + HB2 ARG 66 OK 27 100 - 27 - 6854/3.9=10, 6870/4.7=6...(6) H TRP 60 + HB3 LYS 58 OK 24 64 - 38 - 10752/3.0=11, 4.6/9618=6...(12) HH2 TRP 80 + HB2 ARG 66 OK 21 99 - 21 - 11244/2.9=5, 6854/3.9=3...(6) H ASP 65 + HB3 LYS 58 OK 20 64 - 31 - 10752/3.0=6, 8413/1.8=5...(11) QD PHE 41 + HB3 LYS 58 OK 11 57 - 19 - 10752/3.0=4, 5569/4.8=3...(5) QD PHE 41 + HB2 ARG 66 OK 10 95 - 11 - 6854/3.9=3, 6870/4.7=1 HH2 TRP 80 - HB3 LYS 58 poor 8 63 - 14 - 10752/3.0=3, 10908/3.0=3 HH2 TRP 80 - HG13 ILE 77 lone 7 76 - 9 - ~9967=2, 10908/3.0=2 HZ PHE 104 - HB2 ARG 66 lone 6 84 - 8 - 6870/4.7=1, 6854/3.9=1 H ASP 65 - HG13 ILE 77 lone 6 78 - 7 - 4.6/2033=1 HZ PHE 104 - HG13 ILE 77 lone 5 59 - 8 - ~9969=2, ~10510=1...(4) H TRP 60 - HG13 ILE 77 lone 4 78 - 5 - QD PHE 41 - HG13 ILE 77 lone 2 70 - 3 - HZ PHE 104 - HB3 LYS 58 lone 2 47 - 3 - H LEU 17 - HB2 ARG 66 lone 1 61 - 2 - H LEU 17 - HB3 LYS 58 lone 1 32 - 4 - 10752/3.0=1 H LEU 17 - HG13 ILE 77 lone 1 41 - 2 - Peak 9731 from cnoeabs.peaks (7.83, 1.81, 37.34 ppm; 5.17 A): 4 out of 5 assignments used, quality = 0.95: H ARG 66 + HB ILE 67 OK 73 100 - 73 - 6865/4.0=17, 6891/4.5=16...(14) HD22 ASN 71 + HB ILE 67 OK 54 63 - 85 - ~8437=37, ~8472=25...(10) HE22 GLN 49 + HB ILE 67 OK 38 100 - 38 - 6891/4.5=8, 8319/3.0=7...(10) H THR 37 + HB ILE 67 OK 30 99 - 30 - 9734/3.2=6, 6891/4.5=5...(8) H ALA 47 - HB ILE 67 OK 15 75 - 19 - 6891/4.5=4, 6560/4.0=2...(6) Peak 9732 from cnoeabs.peaks (8.18, 0.90, 17.00 ppm; 4.97 A): 3 out of 6 assignments used, quality = 0.97: H LEU 70 + QG2 ILE 67 OK 86 100 - 86 - 2096/3.2=19, 6939/4.3=17...(24) H VAL 29 + QG2 ILE 67 OK 58 96 - 60 - 6374/2.1=11, 2096/3.2=10...(17) H PHE 10 + QG2 ILE 67 OK 51 100 - 51 - 2096/3.2=7, 8708=7...(20) H PHE 79 - QG2 ILE 67 OK 15 93 - 16 - 9994/4.3=4, 2096/3.2=2...(4) HE3 TRP 42 - QG2 ILE 67 OK 12 96 - 12 - 2096/3.2=2, 6906/4.3=2 H VAL 6 - QG2 ILE 67 lone 3 63 - 5 - Peak 9734 from cnoeabs.peaks (7.82, 0.80, 12.36 ppm; 4.37 A): 4 out of 5 assignments used, quality = 0.94: H ARG 66 + QD1 ILE 67 OK 69 98 - 71 - 4.6/2132=10, 10470/2.1=9...(24) HD22 ASN 71 + QD1 ILE 67 OK 59 77 - 76 - 1.7/9735=27, ~8437=23...(11) H THR 37 + QD1 ILE 67 OK 34 100 - 33 - 6452=6, 10470/2.1=4...(11) HE22 GLN 49 + QD1 ILE 67 OK 33 98 - 34 - 8319/2.1=7, ~8318=5...(10) H ALA 47 - QD1 ILE 67 poor 9 61 - 14 - ~8305=2, 9731/3.2=2...(4) Peak 9735 from cnoeabs.peaks (6.80, 0.80, 12.36 ppm; 4.81 A): 1 out of 6 assignments used, quality = 0.79: HD21 ASN 71 + QD1 ILE 67 OK 79 100 - 79 - 8437/3.1=39, ~8440=19...(11) HE21 GLN 86 - QD1 ILE 67 lone 5 59 - 9 - 4.6/2134=1, ~7517=1...(4) HZ2 TRP 80 - QD1 ILE 67 lone 4 99 - 4 - 8437/3.1=1 HD21 ASN 87 - QD1 ILE 67 lone 4 91 - 4 - 8437/3.1=2 HZ PHE 41 - QD1 ILE 67 lone 3 75 - 4 - HD1 TRP 42 - QD1 ILE 67 lone 2 82 - 2 - Peak 9737 from cnoeabs.peaks (7.81, 1.60, 28.69 ppm; 4.48 A): 4 out of 25 assignments used, quality = 0.92: HD22 ASN 71 + HG13 ILE 67 OK 72 95 - 76 - ~8437=23, 8440/3.2=22...(11) H ARG 66 + HG13 ILE 67 OK 52 85 - 61 - 9734/2.1=12, 10470/1.8=9...(19) H THR 37 + HG13 ILE 67 OK 26 98 - 27 - 9734/2.1=6, 10470/1.8=4...(6) H ARG 66 + HD2 LYS 58 OK 24 66 - 36 - 9725/1.8=5, 8418/3.6=5...(16) HE22 GLN 49 - HG13 ILE 67 OK 23 84 - 27 - 8319/1.8=6, 9734/2.1=6...(5) H THR 37 - HD2 LYS 58 OK 12 80 - 15 - 6449/3.0=3, 6451/3.6=2...(4) HE22 GLN 49 - HB2 GLN 50 OK 10 62 - 17 - ~1399=4, 6575/3.0=3...(6) H GLN 72 - HG13 ILE 67 poor 10 59 - 17 - 8440/3.2=8, 4.7/6961=3 H ARG 66 - HD3 LYS 31 poor 9 65 - 13 - 9725/3.0=1, 9437/3.0=1 H ARG 66 - HD2 LYS 31 poor 9 65 - 13 - 9725/3.0=1, 9437/3.0=1 HD22 ASN 71 - HD3 LYS 31 poor 8 75 - 10 - 6982/3.0=2, 6982/3.0=2...(4) HD22 ASN 71 - HD2 LYS 31 poor 8 75 - 10 - 6982/3.0=2, 6982/3.0=2...(4) HE22 GLN 49 - HD2 LYS 58 lone 6 64 - 9 - 8319/3.0=1, 9381/1.8=1 H ARG 66 - HB2 GLN 50 lone 5 64 - 8 - 6851/3.0=2 HE22 GLN 49 - HD2 LYS 31 lone 5 64 - 8 - ~9441=1, 9437/3.0=1, 9437/3.0=1 HE22 GLN 49 - HD3 LYS 31 lone 5 64 - 8 - ~9441=1, 9437/3.0=1, 9437/3.0=1 H THR 37 - HB2 GLN 50 lone 5 78 - 6 - 6456/1.8=1, ~1068=1 H THR 37 - HD3 LYS 31 lone 4 79 - 5 - H THR 37 - HD2 LYS 31 lone 4 79 - 5 - HD22 ASN 71 - HD2 LYS 58 lone 3 76 - 4 - 8440/2127=1 H GLN 72 - HD3 LYS 31 lone 3 43 - 6 - 4.7/6961=2, 6992/3.0=1 H GLN 72 - HD2 LYS 31 lone 3 43 - 6 - 4.7/6961=2, 6992/3.0=1 HD22 ASN 71 - HB2 GLN 50 lone 2 73 - 2 - H GLN 72 - HD2 LYS 58 lone 1 44 - 3 - H GLN 72 - HB2 GLN 50 lone 1 42 - 3 - Peak 9741 from cnoeabs.peaks (8.94, 3.56, 64.10 ppm; 4.49 A): 4 out of 4 assignments used, quality = 0.84: H ASN 71 + HA ILE 67 OK 66 100 - 66 - 9742/3.2=17, 6955=16...(13) H ILE 11 + HA ILE 67 OK 29 87 - 33 - 9742/3.2=6, 4.7/2096=5...(11) H GLY 30 + HA ILE 67 OK 22 100 - 22 - 4.6/2096=6, 9742/3.2=5...(5) H ALA 24 + HA ILE 67 OK 17 87 - 19 - 9742/3.2=4, 4.4/2094=3...(6) Peak 9742 from cnoeabs.peaks (8.94, 0.90, 17.00 ppm; 4.32 A): 4 out of 4 assignments used, quality = 0.91: H ASN 71 + QG2 ILE 67 OK 78 100 - 78 - 5.7/8437=16, 9741/3.2=14...(19) H ILE 11 + QG2 ILE 67 OK 28 81 - 35 - 9741/3.2=6, 4.7/9732=4...(13) H GLY 30 + QG2 ILE 67 OK 24 100 - 24 - 4.6/9732=5, 9741/3.2=5...(7) H ALA 24 + QG2 ILE 67 OK 21 92 - 22 - 9741/3.2=4, 6293/2.1=3...(6) Peak 9744 from cnoeabs.peaks (3.00, 1.81, 37.34 ppm; 4.65 A): 3 out of 8 assignments used, quality = 0.97: HB2 ASN 68 + HB ILE 67 OK 73 99 - 74 - 3.8/6895=22, 9768=15...(15) HB3 ASN 68 + HB ILE 67 OK 73 99 - 74 - 3.8/6895=22, 9768=15...(15) HE3 LYS 58 + HB ILE 67 OK 59 99 - 60 - 8434/2.1=8, 3.0/9757=7...(27) HB2 TRP 60 - HB ILE 67 OK 26 77 - 34 - 1.8/2101=5, 8434/2.1=5...(12) HD3 ARG 44 - HB ILE 67 OK 21 84 - 25 - 6.0/2107=4, 8434/2.1=3...(8) HD2 ARG 44 - HB ILE 67 OK 21 82 - 25 - 6.0/2107=4, 8434/2.1=3...(8) HB2 PHE 99 - HB ILE 67 lone 9 85 - 10 - ~9746=3, 8434/2.1=1...(4) HB3 PHE 41 - HB ILE 67 lone 4 73 - 5 - Peak 9745 from cnoeabs.peaks (2.17, 1.81, 37.34 ppm; 4.75 A): 2 out of 12 assignments used, quality = 0.98: HG3 GLU 63 + HB ILE 67 OK 87 100 - 87 - 8394/2.1=17, 8433/3.2=15...(27) HG2 GLU 63 + HB ILE 67 OK 87 100 - 87 - 8394/2.1=17, 8433/3.2=15...(27) HG2 GLU 110 - HB ILE 67 OK 37 100 - 37 - 3067=4, 9747/2.1=4...(15) HG3 GLN 27 - HB ILE 67 OK 24 98 - 24 - ~10469=4, 8433/3.2=3...(6) HB2 PRO 35 - HB ILE 67 OK 23 98 - 24 - ~10469=3, 8433/3.2=3...(9) HB VAL 102 - HB ILE 67 OK 14 94 - 14 - 9747/2.1=2, 9748/3.0=2...(4) HB3 GLU 94 - HB ILE 67 OK 13 91 - 14 - 9747/2.1=2, 9748/3.0=1...(4) HG2 GLU 94 - HB ILE 67 OK 13 85 - 15 - 10114/3.2=2, 9747/2.1=2...(4) HG12 ILE 90 - HB ILE 67 OK 12 65 - 17 - 9747/2.1=1, ~8432=1...(5) HB3 GLU 54 - HB ILE 67 poor 9 81 - 11 - 9752/4.0=1, 9747/2.1=1 HG3 GLN 96 - HB ILE 67 lone 6 79 - 8 - HB2 ASN 20 - HB ILE 67 lone 2 59 - 3 - Peak 9746 from cnoeabs.peaks (3.12, 0.90, 17.00 ppm; 4.58 A): 4 out of 6 assignments used, quality = 0.92: HB3 ASN 71 + QG2 ILE 67 OK 80 99 - 82 - 3.5/8437=34, 3.5/8440=24...(17) HA LYS 52 + QG2 ILE 67 OK 43 77 - 56 - 3.0/8427=7, 3.8/2114=6...(24) HB3 PHE 99 + QG2 ILE 67 OK 18 100 - 18 - 10936/8440=2...(6) HB3 ASN 87 + QG2 ILE 67 OK 16 98 - 16 - 6977/8437=4, 9856=3...(6) HB2 HIS 7 - QG2 ILE 67 lone 7 94 - 8 - 6977/8437=2, 6983/8440=1 HB2 TRP 16 - QG2 ILE 67 lone 6 98 - 6 - Peak 9747 from cnoeabs.peaks (2.17, 0.90, 17.00 ppm; 4.23 A): 2 out of 12 assignments used, quality = 0.96: HG3 GLU 63 + QG2 ILE 67 OK 81 100 - 81 - 8394=18, 1.8/8394=15...(24) HG2 GLU 63 + QG2 ILE 67 OK 81 100 - 81 - 8394=18, 1.8/8394=15...(24) HG2 GLU 110 - QG2 ILE 67 OK 27 100 - 27 - 3067/2.1=4, 8433/3.1=3...(12) HG3 GLN 27 - QG2 ILE 67 OK 20 98 - 20 - ~10469=3, 8433/3.1=3...(8) HB2 PRO 35 - QG2 ILE 67 OK 17 98 - 17 - 8433/3.1=3, ~10469=3...(7) HB VAL 102 - QG2 ILE 67 OK 13 94 - 13 - 4.0/8440=2, 8433/3.1=1...(5) HB3 GLU 94 - QG2 ILE 67 OK 11 91 - 12 - 8433/3.1=1, 9745/2.1=1...(4) HG2 GLU 94 - QG2 ILE 67 OK 11 85 - 12 - 10114/3.1=2, 9745/2.1=1 HG12 ILE 90 - QG2 ILE 67 poor 9 65 - 14 - ~8432=1, 9745/2.1=1 HB3 GLU 54 - QG2 ILE 67 lone 7 81 - 9 - 9752/4.0=1 HG3 GLN 96 - QG2 ILE 67 lone 4 79 - 5 - HB2 ASN 20 - QG2 ILE 67 lone 2 59 - 3 - Peak 9748 from cnoeabs.peaks (2.17, 1.25, 28.69 ppm; 3.67 A): 2 out of 11 assignments used, quality = 0.94: HG2 GLU 63 + HG12 ILE 67 OK 76 100 - 76 - 8433/2.1=15, 8397=14...(23) HG3 GLU 63 + HG12 ILE 67 OK 76 100 - 76 - 8433/2.1=15, 8397=14...(23) HG2 GLU 110 - HG12 ILE 67 OK 22 99 - 22 - 8433/2.1=4, 3067/3.0=3...(9) HB2 PRO 35 - HG12 ILE 67 OK 16 99 - 16 - 8433/2.1=3, ~10469=3...(7) HG3 GLN 27 - HG12 ILE 67 OK 15 99 - 16 - ~10469=3, 8433/2.1=3...(6) HB VAL 102 - HG12 ILE 67 lone 8 97 - 9 - 8433/2.1=1, 9747/3.2=1 HB3 GLU 94 - HG12 ILE 67 lone 8 85 - 10 - 8433/2.1=1, ~10114=1 HG2 GLU 94 - HG12 ILE 67 lone 8 79 - 10 - 10114/2.1=2 HB3 GLU 54 - HG12 ILE 67 lone 5 73 - 7 - HG3 GLN 96 - HG12 ILE 67 lone 3 85 - 4 - HB2 ASN 20 - HG12 ILE 67 lone 1 68 - 2 - Peak 9749 from cnoeabs.peaks (2.17, 1.60, 28.69 ppm; 3.48 A): 2 out of 60 assignments used, quality = 0.93: HG3 GLU 63 + HG13 ILE 67 OK 73 100 - 73 - 8433/2.1=14, 9748/1.8=10...(25) HG2 GLU 63 + HG13 ILE 67 OK 73 100 - 73 - 8433/2.1=14, 9748/1.8=10...(25) HG2 GLU 110 - HG13 ILE 67 OK 21 100 - 21 - 8433/2.1=3, 9748/1.8=3...(9) HB2 PRO 35 - HB2 GLN 50 OK 18 78 - 22 - ~1417=2, ~1413=2...(12) HB2 PRO 35 - HG13 ILE 67 OK 16 98 - 16 - 8433/2.1=3, ~10469=2...(6) HG3 GLN 27 - HG13 ILE 67 OK 15 98 - 15 - ~10469=3, 8433/2.1=3...(6) HG3 GLU 63 - HD2 LYS 58 poor 9 84 - 11 - 8400/1.8=1, ~9677=1 HG2 GLU 63 - HD2 LYS 58 poor 9 84 - 11 - 8400/1.8=1, ~9677=1 HB3 GLU 94 - HG13 ILE 67 lone 8 91 - 9 - 8433/2.1=1, 9748/1.8=1 HG2 GLU 94 - HG13 ILE 67 lone 8 85 - 9 - 10114/2.1=2, 9748/1.8=1 HB VAL 102 - HG13 ILE 67 lone 8 94 - 8 - 8433/2.1=1, 9748/1.8=1 HG3 GLN 27 - HD2 LYS 31 lone 7 79 - 9 - HG3 GLN 27 - HD3 LYS 31 lone 7 79 - 9 - HG12 ILE 90 - HG13 ILE 67 poor 7 65 - 11 - HB3 GLU 54 - HG13 ILE 67 lone 6 81 - 7 - HG3 GLU 63 - HD3 LYS 31 lone 5 84 - 6 - HG3 GLU 63 - HD2 LYS 31 lone 5 84 - 6 - HG2 GLU 63 - HD2 LYS 31 lone 5 84 - 6 - HG2 GLU 63 - HD3 LYS 31 lone 5 84 - 6 - HG3 GLN 27 - HB2 GLN 50 lone 4 77 - 6 - HB3 GLU 54 - HD2 LYS 58 lone 4 61 - 7 - ~8347=1, 4.6/6703=1, ~9465=1 HB2 PRO 35 - HD2 LYS 58 lone 4 80 - 5 - HG2 GLU 110 - HD2 LYS 58 lone 4 83 - 5 - HG3 GLN 96 - HG13 ILE 67 lone 3 79 - 4 - HB VAL 102 - HB2 GLN 50 lone 3 72 - 4 - HG12 ILE 90 - HD3 LYS 31 lone 3 48 - 6 - HG12 ILE 90 - HD2 LYS 31 lone 3 48 - 6 - HG3 GLN 27 - HD2 LYS 58 lone 3 79 - 3 - HG3 GLU 63 - HB2 GLN 50 lone 2 82 - 3 - HG2 GLU 63 - HB2 GLN 50 lone 2 82 - 3 - HG3 GLN 96 - HD2 LYS 58 lone 2 60 - 3 - HB3 GLU 94 - HD2 LYS 58 lone 2 71 - 3 - HG12 ILE 90 - HD2 LYS 58 lone 2 49 - 4 - HG2 GLU 94 - HD2 LYS 58 lone 2 66 - 2 - HB3 GLU 54 - HB2 GLN 50 lone 2 59 - 3 - HG3 GLN 96 - HB2 GLN 50 lone 1 58 - 2 - HB3 GLU 54 - HD3 LYS 31 lone 1 61 - 2 - HB3 GLU 54 - HD2 LYS 31 lone 1 61 - 2 - HB2 PRO 35 - HD2 LYS 31 lone 1 79 - 2 - HB2 PRO 35 - HD3 LYS 31 lone 1 79 - 2 - HB VAL 102 - HD2 LYS 58 lone 1 75 - 2 - HB3 GLU 94 - HD3 LYS 31 lone 1 71 - 1 - HB3 GLU 94 - HD2 LYS 31 lone 1 71 - 1 - HG2 GLU 110 - HB2 GLN 50 lone 1 81 - 1 - HG2 GLU 110 - HD3 LYS 31 lone 1 83 - 1 - HG2 GLU 110 - HD2 LYS 31 lone 1 83 - 1 - HB2 ASN 20 - HG13 ILE 67 lone 1 59 - 2 - HG2 GLU 94 - HD2 LYS 31 lone 1 65 - 1 - HG2 GLU 94 - HD3 LYS 31 lone 1 65 - 1 - HB VAL 102 - HD2 LYS 31 lone 1 74 - 1 - HB VAL 102 - HD3 LYS 31 lone 1 74 - 1 - HG12 ILE 90 - HB2 GLN 50 lone 1 47 - 2 - HB3 GLU 94 - HB2 GLN 50 lone 1 69 - 1 - HG2 GLU 94 - HB2 GLN 50 lone 1 64 - 1 - HG3 GLN 96 - HD3 LYS 31 lone 1 59 - 1 - HG3 GLN 96 - HD2 LYS 31 lone 1 59 - 1 - HB2 ASN 20 - HB2 GLN 50 lone 0 42 - 1 - HB2 ASN 20 - HD3 LYS 31 lone 0 43 - 1 - HB2 ASN 20 - HD2 LYS 31 lone 0 43 - 1 - HB2 ASN 20 - HD2 LYS 58 lone 0 44 - 1 - Peak 9750 from cnoeabs.peaks (3.67, 0.80, 12.36 ppm; 3.93 A): 5 out of 11 assignments used, quality = 0.84: HA GLU 63 + QD1 ILE 67 OK 66 100 - 66 - 3.6/8441=13...(16) HA LEU 83 + QD1 ILE 67 OK 18 93 - 20 - 3.8/10570=3, 3.0/2136=2...(6) HB3 SER 9 + QD1 ILE 67 OK 18 93 - 20 - 8036/2.1=2, 10932/2.1=2...(10) HB2 SER 9 + QD1 ILE 67 OK 18 91 - 20 - 8036/2.1=2, 10932/2.1=2...(10) HD2 PRO 35 + QD1 ILE 67 OK 17 81 - 21 - 2.3/10469=5, 3.0/8433=3...(4) HB3 SER 34 - QD1 ILE 67 poor 10 96 - 10 - 9124/3.2=2, ~8231=1 HA GLN 50 - QD1 ILE 67 poor 9 75 - 11 - 3.9/10469=2 HB3 PHE 79 - QD1 ILE 67 lone 6 100 - 6 - HA GLN 96 - QD1 ILE 67 lone 6 81 - 7 - HA2 GLY 97 - QD1 ILE 67 lone 2 100 - 2 - HB3 SER 38 - QD1 ILE 67 lone 2 71 - 2 - Peak 9753 from cnoeabs.peaks (0.43, 0.90, 17.00 ppm; 4.60 A): 2 out of 3 assignments used, quality = 0.98: QD1 LEU 70 + QG2 ILE 67 OK 92 99 - 93 - ~10468=19, 8429/3.1=17...(42) QD1 LEU 55 + QG2 ILE 67 OK 75 100 - 75 - 8426/3.2=13, 8429/3.1=13...(40) QD2 LEU 15 - QG2 ILE 67 OK 44 99 - 44 - 8429/3.1=6, 9754/3.2=6...(15) Peak 9754 from cnoeabs.peaks (0.42, 1.25, 28.69 ppm; 4.43 A): 2 out of 3 assignments used, quality = 0.95: QD1 LEU 70 + HG12 ILE 67 OK 85 100 - 85 - ~10468=22, 8429/2.1=22...(34) QD1 LEU 55 + HG12 ILE 67 OK 68 96 - 71 - 8429/2.1=16, 8426/4.0=12...(30) QD2 LEU 15 - HG12 ILE 67 OK 38 85 - 44 - 8429/2.1=8, 9753/3.2=6...(15) Peak 9755 from cnoeabs.peaks (0.41, 1.60, 28.69 ppm; 4.65 A): 5 out of 15 assignments used, quality = 0.99: QD1 LEU 70 + HG13 ILE 67 OK 85 97 - 88 - ~10468=24, 8429/2.1=23...(27) QD1 LEU 55 + HG13 ILE 67 OK 66 88 - 75 - 8429/2.1=17, 9754/1.8=15...(31) QD1 LEU 55 + HD2 LYS 58 OK 48 69 - 71 - ~9499=9, ~1817=8...(31) QD1 LEU 70 + HD2 LYS 31 OK 46 78 - 60 - ~9417=5, 9442/3.0=5...(33) QD1 LEU 70 + HD3 LYS 31 OK 46 78 - 60 - ~9417=5, 9442/3.0=5...(33) QD2 LEU 15 - HG13 ILE 67 OK 32 71 - 45 - 9754/1.8=8, 8429/2.1=8...(15) QD2 LEU 15 - HD2 LYS 58 OK 23 53 - 44 - ~9551=10, ~9549=7...(11) QD1 LEU 70 - HD2 LYS 58 OK 18 78 - 23 - 8470/3.0=2, 2.1/2232=1 QD1 LEU 55 - HB2 GLN 50 OK 18 66 - 27 - 10483/4.6=2, 1688/3.0=2...(13) QD1 LEU 70 - HB2 GLN 50 OK 14 76 - 18 - 10483/4.6=5, 2.1/2232=1 QD1 LEU 55 - HD2 LYS 31 OK 13 68 - 19 - 9442/3.0=1, 9442/3.0=1 QD1 LEU 55 - HD3 LYS 31 OK 13 68 - 19 - 9442/3.0=1, 9442/3.0=1 QD2 LEU 15 - HD3 LYS 31 lone 4 53 - 8 - QD2 LEU 15 - HD2 LYS 31 lone 4 53 - 8 - QD2 LEU 15 - HB2 GLN 50 lone 3 52 - 5 - 8104/4.5=1 Peak 9756 from cnoeabs.peaks (1.93, 1.25, 28.69 ppm; 4.56 A): 3 out of 13 assignments used, quality = 0.98: HB3 LEU 70 + HG12 ILE 67 OK 79 96 - 82 - ~10468=19, 3.1/9754=15...(31) HB3 GLU 63 + HG12 ILE 67 OK 75 99 - 75 - 3.0/9748=12, 3.0/9748=12...(23) HB2 GLU 56 + HG12 ILE 67 OK 70 92 - 76 - 3.0/2117=12, 1.8/2118=11...(23) HG3 GLU 56 - HG12 ILE 67 OK 42 68 - 62 - 3.0/2118=10, 4.0/2117=10...(18) HB VAL 69 - HG12 ILE 67 OK 33 61 - 53 - 2.1/2119=9, ~2135=8...(17) HG3 PRO 43 - HG12 ILE 67 OK 17 99 - 17 - 4.8/2123=5, 8432/2.1=2...(4) HG13 ILE 90 - HG12 ILE 67 OK 17 92 - 19 - 8432/2.1=2, 3.2/2122=1 HG3 PRO 35 - HG12 ILE 67 OK 17 77 - 22 - ~10469=5, 2.3/9748=3...(9) HB2 GLU 54 - HG12 ILE 67 poor 9 88 - 10 - 8432/2.1=1, 1.8/9748=1 HB3 GLU 101 - HG12 ILE 67 lone 4 98 - 4 - HB3 GLN 89 - HG12 ILE 67 lone 3 92 - 4 - HG3 PRO 100 - HG12 ILE 67 lone 3 81 - 3 - HG2 PRO 100 - HG12 ILE 67 lone 3 81 - 3 - Peak 9757 from cnoeabs.peaks (1.37, 1.81, 37.34 ppm; 4.07 A): 3 out of 10 assignments used, quality = 0.98: QB ALA 64 + HB ILE 67 OK 91 100 - 91 - 8406=28, 2.1/2099=27...(20) HD3 LYS 58 + HB ILE 67 OK 55 99 - 56 - 8427/2.1=7, 3.0/9744=5...(30) HB3 LYS 52 + HB ILE 67 OK 55 87 - 64 - 8427/2.1=7, 8431/3.2=6...(36) HG3 LYS 31 - HB ILE 67 OK 23 100 - 23 - 8427/2.1=3, 8431/3.2=2...(7) HG LEU 83 - HB ILE 67 OK 22 92 - 24 - 2.1/10566=4, 8427/2.1=3...(10) HB2 LYS 88 - HB ILE 67 OK 21 92 - 22 - 1.8/10087=3, 10077=2...(8) HG3 LYS 84 - HB ILE 67 lone 8 100 - 8 - 8427/2.1=1 HD3 LYS 84 - HB ILE 67 lone 8 100 - 8 - 8427/2.1=1 HG LEU 17 - HB ILE 67 lone 8 98 - 8 - 8427/2.1=1 QB ALA 3 - HB ILE 67 lone 2 97 - 2 - Peak 9758 from cnoeabs.peaks (1.42, 3.56, 64.10 ppm; 4.34 A): 4 out of 10 assignments used, quality = 0.94: HG LEU 70 + HA ILE 67 OK 76 100 - 76 - 2.1/8426=22, 2.1/8463=12...(21) HB3 LYS 52 + HA ILE 67 OK 44 81 - 55 - 4.0/9424=7, 3.4/2092=6...(27) HG13 ILE 11 + HA ILE 67 OK 39 100 - 39 - 2.1/8058=6, 8742/3.0=4...(14) QB ALA 57 + HA ILE 67 OK 30 94 - 32 - 9534/3.0=9, 2.9/6734=6...(7) QB ALA 47 - HA ILE 67 OK 21 100 - 21 - 3.6/9294=4, 8305/4.0=3...(6) HG2 LYS 31 - HA ILE 67 OK 18 100 - 18 - ~9757=2, ~8427=2...(4) HB2 LEU 36 - HA ILE 67 OK 11 68 - 17 - 3.1/2094=2, ~6875=2...(5) HB2 LYS 88 - HA ILE 67 poor 9 73 - 12 - ~10087=2, 10077/3.0=2...(4) HB ILE 77 - HA ILE 67 poor 8 61 - 13 - 3.2/8507=2, 2429=1, 2.1/9979=1 QB ALA 3 - HA ILE 67 lone 1 61 - 1 - Peak 9763 from cnoeabs.peaks (0.90, 4.51, 56.73 ppm; 3.42 A): 4 out of 10 assignments used, quality = 0.90: QG2 ILE 67 + HA ASN 68 OK 69 100 - 69 - 2115/3.0=15, 8436=14...(24) QG1 VAL 69 + HA ASN 68 OK 59 100 - 59 - 2188/3.6=13, 9804/3.0=9...(15) QG2 VAL 103 + HA ASN 68 OK 12 100 - 11 - 6896/3.0=2, 6933/3.6=2 QG1 VAL 69 + HA ASP 65 OK 11 39 - 27 - 9801=5, 8452/3.0=4...(8) QG2 ILE 67 - HA ASP 65 poor 10 40 - 25 - 8436=5, 9704/3.6=5...(7) QG1 VAL 103 - HA ASN 68 lone 7 82 - 8 - 6896/3.0=1, ~6896=1, 6933/3.6=1 HD2 LYS 98 - HA ASN 68 lone 4 75 - 5 - 6933/3.6=1 HD2 LYS 98 - HA ASP 65 poor 4 25 - 15 - 9704/3.6=2, 8718/3.0=1...(5) QG2 VAL 103 - HA ASP 65 lone 2 40 - 5 - 9704/3.6=2 QG1 VAL 103 - HA ASP 65 lone 1 28 - 3 - Peak 9764 from cnoeabs.peaks (0.80, 4.51, 56.73 ppm; 4.43 A): 3 out of 34 assignments used, quality = 0.94: QD1 ILE 67 + HA ASN 68 OK 79 100 - 79 - 2139/3.0=17, 3.1/9763=15...(24) QG2 VAL 69 + HA ASN 68 OK 61 87 - 70 - 2.1/9763=15, 2182/3.6=13...(15) HG2 LYS 52 + HA ASN 68 OK 28 99 - 28 - 6899/3.0=4, ~6897=3...(12) QD2 LEU 36 - HA ASN 68 OK 26 98 - 26 - 9165/3.0=4, 9165/3.0=4...(8) QG2 ILE 28 - HA ASN 68 OK 23 91 - 25 - 4.1/10471=4, 6899/3.0=4...(12) QG2 ILE 23 - HA ASN 68 OK 16 100 - 16 - 6899/3.0=2, 4.4/2147=2...(5) QD1 ILE 67 - HA ASP 65 OK 13 40 - 33 - 9734/3.6=10, 8407/4.6=9...(6) QG2 VAL 69 - HA ASP 65 OK 11 30 - 37 - 2.1/9801=7, 9800=7...(11) QD1 ILE 11 - HA ASN 68 poor 10 63 - 16 - 4.9/2147=4, 6932/3.6=2 HB3 LEU 55 - HA ASN 68 poor 10 70 - 14 - 6899/3.0=2, 6932/3.6=2, ~6898=1 QG2 ILE 90 - HA ASN 68 lone 9 90 - 10 - 6932/3.6=2, 6899/3.0=1 QD2 LEU 36 - HA ASP 65 poor 8 37 - 21 - 1056/3.6=10, 10874/4.6=3 HG2 LYS 52 - HA ASP 65 poor 5 38 - 14 - 9703/3.6=4, 8407/4.6=2 QG2 ILE 23 - HA ASP 65 poor 4 40 - 11 - 8407/4.6=2, 4.0/8924=2 HB2 LYS 84 - HA ASN 68 lone 4 68 - 6 - 3216/3.6=1, 4.0/2146=1 HB3 LEU 55 - HA ASP 65 poor 4 22 - 19 - 9703/3.6=4, ~8413=2...(8) QG2 VAL 102 - HA ASN 68 lone 4 65 - 6 - QD1 LEU 17 - HA ASN 68 lone 3 71 - 4 - QD2 LEU 17 - HA ASN 68 lone 3 57 - 5 - QG2 ILE 28 - HA ASP 65 lone 2 32 - 7 - 9703/3.6=2, 8407/4.6=1 QD1 LEU 17 - HA ASP 65 lone 2 23 - 9 - ~11147=2, 8407/4.6=2 HG LEU 15 - HA ASN 68 lone 2 61 - 3 - QG2 VAL 6 - HA ASN 68 lone 2 68 - 2 - QD2 LEU 17 - HA ASP 65 lone 2 18 - 9 - 11147/3.0=2, 8407/4.6=1 QD1 ILE 11 - HA ASP 65 lone 2 20 - 8 - QG2 ILE 90 - HA ASP 65 lone 1 31 - 4 - 8407/4.6=1 QG1 VAL 6 - HA ASN 68 lone 1 57 - 2 - QD1 LEU 109 - HA ASN 68 lone 1 61 - 2 - HG LEU 15 - HA ASP 65 lone 1 19 - 5 - HB2 LYS 84 - HA ASP 65 lone 1 21 - 4 - QG2 VAL 102 - HA ASP 65 lone 1 21 - 4 - QD1 LEU 109 - HA ASP 65 lone 0 19 - 2 - QG2 VAL 6 - HA ASP 65 lone 0 21 - 1 - QG1 VAL 6 - HA ASP 65 lone 0 18 - 1 - Peak 9768 from cnoeabs.peaks (1.81, 3.00, 38.47 ppm; 4.73 A): 2 out of 14 assignments used, quality = 0.93: HB ILE 67 + HB2 ASN 68 OK 73 100 - 73 - 6895/3.8=23, 9744=13...(15) HB ILE 67 + HB3 ASN 68 OK 73 100 - 73 - 6895/3.8=23, 9744=13...(15) HB VAL 29 - HB3 ASN 68 OK 15 100 - 15 - 9083/3.5=5, 6895/3.8=4 HB VAL 29 - HB2 ASN 68 OK 15 100 - 15 - 9083/3.5=5, 6895/3.8=4 HB3 GLU 56 - HB3 ASN 68 OK 10 87 - 12 - 6895/3.8=6, 4.0/8442=2 HB3 GLU 56 - HB2 ASN 68 OK 10 87 - 12 - 6895/3.8=6, 4.0/8442=2 HB ILE 23 - HB2 ASN 68 lone 5 65 - 7 - 6895/3.8=2, ~9764=1 HB ILE 23 - HB3 ASN 68 lone 5 65 - 7 - 6895/3.8=2, ~9764=1 HB3 GLU 110 - HB2 ASN 68 lone 4 92 - 5 - 6895/3.8=2 HB3 GLU 110 - HB3 ASN 68 lone 4 92 - 5 - 6895/3.8=2 HB3 GLN 86 - HB3 ASN 68 lone 3 88 - 4 - 6895/3.8=2 HB3 GLN 86 - HB2 ASN 68 lone 3 88 - 4 - 6895/3.8=2 HB VAL 76 - HB2 ASN 68 lone 2 63 - 4 - HB VAL 76 - HB3 ASN 68 lone 2 63 - 4 - Peak 9776 from cnoeabs.peaks (3.86, 3.00, 38.47 ppm; 4.72 A): 2 out of 18 assignments used, quality = 0.98: HA VAL 69 + HB2 ASN 68 OK 86 100 - 86 - 3.0/6926=19, 3.2/9804=14...(18) HA VAL 69 + HB3 ASN 68 OK 86 100 - 86 - 3.0/6926=19, 3.2/9804=14...(18) HD3 PRO 43 - HB2 ASN 68 OK 14 100 - 14 - 1210/3.8=3, 6930/4.4=2...(4) HD3 PRO 43 - HB3 ASN 68 OK 14 100 - 14 - 1210/3.8=3, 6930/4.4=2...(4) HA GLN 81 - HB3 ASN 68 OK 10 100 - 10 - 6930/4.4=3, 9777/3.5=2 HA GLN 81 - HB2 ASN 68 OK 10 100 - 10 - 6930/4.4=3, 9777/3.5=2 HA GLU 94 - HB2 ASN 68 OK 10 99 - 10 - 6930/4.4=4, 9777/3.5=1 HA GLU 94 - HB3 ASN 68 OK 10 99 - 10 - 6930/4.4=4, 9777/3.5=1 HA3 GLY 32 - HB3 ASN 68 poor 8 79 - 11 - ~2145=2, 926/3.5=2...(5) HA3 GLY 32 - HB2 ASN 68 poor 8 79 - 11 - ~2145=2, 926/3.5=2...(5) HB3 SER 107 - HB3 ASN 68 lone 5 96 - 5 - 6930/4.4=1 HB3 SER 107 - HB2 ASN 68 lone 5 96 - 5 - 6930/4.4=1 HA ILE 61 - HB2 ASN 68 lone 4 68 - 6 - 9777/3.5=1 HA ILE 61 - HB3 ASN 68 lone 4 68 - 6 - 9777/3.5=1 HB2 SER 107 - HB3 ASN 68 lone 3 82 - 4 - HB2 SER 107 - HB2 ASN 68 lone 3 82 - 4 - HB3 SER 4 - HB3 ASN 68 lone 3 100 - 3 - HB3 SER 4 - HB2 ASN 68 lone 3 100 - 3 - Peak 9779 from cnoeabs.peaks (6.92, 3.00, 38.47 ppm; 4.55 A): 8 out of 18 assignments used, quality = 0.83: HZ PHE 99 + HB2 ASN 68 OK 31 96 - 32 - 9785/3.5=6, 9784/3.5=6...(10) HZ PHE 99 + HB3 ASN 68 OK 31 96 - 32 - 9785/3.5=6, 9784/3.5=6...(10) H ASP 65 + HB2 ASN 68 OK 25 65 - 38 - 3.0/2009=7, 4.6/9783=5...(13) H ASP 65 + HB3 ASN 68 OK 25 65 - 38 - 3.0/2009=7, 4.6/9783=5...(13) QD PHE 41 + HB2 ASN 68 OK 12 96 - 13 - 2.5/1151=2, 5569/1.8=2...(6) QD PHE 41 + HB3 ASN 68 OK 12 96 - 13 - 2.5/1151=2, 5569/1.8=2...(6) HE22 GLN 19 + HB2 ASN 68 OK 11 93 - 11 - 9785/3.5=4, 9784/3.5=3 HE22 GLN 19 + HB3 ASN 68 OK 11 93 - 11 - 9785/3.5=4, 9784/3.5=3 H TRP 60 - HB2 ASN 68 poor 9 61 - 15 - 3.0/2160=2, ~1871=1...(6) H TRP 60 - HB3 ASN 68 poor 9 61 - 15 - 3.0/2160=2, ~1871=1...(6) HZ3 TRP 48 - HB2 ASN 68 lone 9 90 - 10 - 9784/3.5=3, 9785/3.5=3 HZ3 TRP 48 - HB3 ASN 68 lone 9 90 - 10 - 9784/3.5=3, 9785/3.5=3 H LEU 17 - HB2 ASN 68 lone 5 100 - 5 - 9785/3.5=2, 9784/3.5=2 H LEU 17 - HB3 ASN 68 lone 5 100 - 5 - 9785/3.5=2, 9784/3.5=2 HD2 HIS 7 - HB2 ASN 68 lone 3 59 - 5 - 9785/3.5=1 HD2 HIS 7 - HB3 ASN 68 lone 3 59 - 5 - 9785/3.5=1 HD22 ASN 108 - HB3 ASN 68 lone 2 61 - 3 - HD22 ASN 108 - HB2 ASN 68 lone 2 61 - 3 - Peak 9783 from cnoeabs.peaks (7.81, 3.00, 38.47 ppm; 3.97 A): 4 out of 8 assignments used, quality = 0.72: H ARG 66 + HB2 ASN 68 OK 29 94 - 31 - 6891/3.8=11, 3.6/2009=5...(6) H ARG 66 + HB3 ASN 68 OK 29 94 - 31 - 6891/3.8=11, 3.6/2009=5...(6) HD22 ASN 71 + HB2 ASN 68 OK 25 87 - 29 - 9849/3.0=7, ~2149=6...(7) HD22 ASN 71 + HB3 ASN 68 OK 25 87 - 29 - 9849/3.0=7, ~2149=6...(7) H THR 37 - HB2 ASN 68 lone 10 100 - 10 - 6891/3.8=3, 4.1/9186=2 H THR 37 - HB3 ASN 68 lone 10 100 - 10 - 6891/3.8=3, 4.1/9186=2 HE22 GLN 49 - HB2 ASN 68 lone 8 93 - 9 - 6891/3.8=5 HE22 GLN 49 - HB3 ASN 68 lone 8 93 - 9 - 6891/3.8=5 Peak 9786 from cnoeabs.peaks (8.17, 3.00, 38.47 ppm; 4.58 A): 4 out of 14 assignments used, quality = 0.94: H LEU 70 + HB3 ASN 68 OK 63 100 - 63 - 6939/3.8=16, 6941/4.4=15...(9) H LEU 70 + HB2 ASN 68 OK 63 100 - 63 - 6939/3.8=16, 6941/4.4=15...(9) H PHE 10 + HB3 ASN 68 OK 33 100 - 33 - 6934/4.4=7, 10471/3.0=7...(9) H PHE 10 + HB2 ASN 68 OK 33 100 - 33 - 6934/4.4=7, 10471/3.0=7...(9) H VAL 29 - HB3 ASN 68 OK 25 87 - 28 - 6906/3.8=6, 9079/3.5=5...(6) H VAL 29 - HB2 ASN 68 OK 25 87 - 28 - 6906/3.8=6, 9079/3.5=5...(6) H PHE 79 - HB3 ASN 68 OK 14 99 - 14 - 6934/4.4=4, 9994/3.8=4...(4) H PHE 79 - HB2 ASN 68 OK 14 99 - 14 - 6934/4.4=4, 9994/3.8=4...(4) HE3 TRP 42 - HB2 ASN 68 lone 7 100 - 7 - 6906/3.8=2, 6934/4.4=1 HE3 TRP 42 - HB3 ASN 68 lone 7 100 - 7 - 6906/3.8=2, 6934/4.4=1 H VAL 6 - HB2 ASN 68 lone 3 79 - 4 - H VAL 6 - HB3 ASN 68 lone 3 79 - 4 - H HIS 111 - HB3 ASN 68 lone 1 65 - 2 - H HIS 111 - HB2 ASN 68 lone 1 65 - 2 - Peak 9789 from cnoeabs.peaks (8.39, 3.86, 65.82 ppm; 4.39 A): 5 out of 6 assignments used, quality = 0.86: H ALA 73 + HA VAL 69 OK 66 99 - 66 - 7022=19, 4.6/2172=15...(17) H ASP 53 + HA VAL 69 OK 22 100 - 22 - 10479/3.6=6, 6658/3.0=5...(5) H VAL 103 + HA VAL 69 OK 22 96 - 22 - 4.7/2172=4, 10479/3.6=3...(8) H ASP 18 + HA VAL 69 OK 19 98 - 20 - 10479/3.6=2, 6658/3.0=2...(8) H TRP 48 + HA VAL 69 OK 14 85 - 17 - 10479/3.6=6, ~9301=3...(5) H GLU 110 - HA VAL 69 lone 7 71 - 9 - 7022=2, 10479/3.6=1 Peak 9790 from cnoeabs.peaks (8.94, 3.86, 65.82 ppm; 5.18 A): 3 out of 4 assignments used, quality = 0.94: H ASN 71 + HA VAL 69 OK 76 100 - 76 - 6959/3.6=21, 6957/3.0=21...(12) H ILE 11 + HA VAL 69 OK 55 81 - 68 - 9796/3.2=14, 8461/3.2=12...(15) H GLY 30 + HA VAL 69 OK 45 100 - 45 - 6952/3.6=10, 8461/3.2=8...(12) H ALA 24 - HA VAL 69 OK 18 92 - 19 - 8461/3.2=4, 6952/3.6=4...(6) Peak 9791 from cnoeabs.peaks (7.06, 3.86, 65.82 ppm; 4.14 A): 3 out of 8 assignments used, quality = 0.96: HE22 GLN 72 + HA VAL 69 OK 77 100 - 77 - 9876=20, 1.7/9874=13...(17) QD PHE 10 + HA VAL 69 OK 62 93 - 66 - 8459/3.2=9, 9793/3.2=8...(23) HD21 ASN 68 + HA VAL 69 OK 55 100 - 55 - 9777=10, ~9781=9...(10) QE PHE 99 - HA VAL 69 OK 35 98 - 36 - 2.2/8462=5, 6928/3.0=4...(13) QE PHE 40 - HA VAL 69 OK 18 100 - 18 - 6928/3.0=2, 9793/3.2=2...(6) HH2 TRP 48 - HA VAL 69 OK 17 96 - 17 - 2.4/8462=3, 9793/3.2=3...(8) HE21 GLN 81 - HA VAL 69 OK 14 65 - 21 - 4.6/8456=4, 3.5/10605=3...(8) HZ PHE 40 - HA VAL 69 poor 10 81 - 12 - ~6928=1, ~9793=1...(5) Peak 9793 from cnoeabs.peaks (7.05, 0.78, 22.09 ppm; 3.78 A): 3 out of 8 assignments used, quality = 0.95: QD PHE 10 + QG2 VAL 69 OK 70 99 - 72 - 3.7/9802=12, 8459/2.1=11...(19) HE22 GLN 72 + QG2 VAL 69 OK 64 100 - 64 - 1.7/8460=12, 9870/2.1=11...(14) HD21 ASN 68 + QG2 VAL 69 OK 51 100 - 51 - 8447/2.1=8, ~8448=7...(11) QE PHE 99 - QG2 VAL 69 OK 31 100 - 31 - 2.2/8460=4, 8459/2.1=4...(10) HH2 TRP 48 - QG2 VAL 69 OK 23 88 - 26 - 10828/8577=5, 2.4/8460=4...(9) QE PHE 40 - QG2 VAL 69 OK 20 98 - 20 - 2.2/10755=2, 8459/2.1=2...(5) HE21 GLN 81 - QG2 VAL 69 OK 10 81 - 13 - 4.6/9807=2, 8459/2.1=2...(5) HZ PHE 40 - QG2 VAL 69 poor 8 65 - 12 - 3.8/10755=2, ~8459=1, 5.8/9807=1 Peak 9796 from cnoeabs.peaks (8.96, 0.89, 22.09 ppm; 3.78 A): 4 out of 4 assignments used, quality = 0.92: H ASN 71 + QG1 VAL 69 OK 65 92 - 71 - 4.9/9820=13, 9851=12...(20) H ILE 11 + QG1 VAL 69 OK 64 99 - 65 - 3.6/9803=20, 4.6/8452=9...(17) H GLY 30 + QG1 VAL 69 OK 27 88 - 31 - 6952/4.2=5, 8461/2.1=5...(10) H ASP 26 + QG1 VAL 69 OK 11 57 - 19 - 3.0/9803=7, ~9802=4...(4) Peak 9798 from cnoeabs.peaks (6.96, 0.89, 22.09 ppm; 3.79 A): 4 out of 10 assignments used, quality = 0.77: HE21 GLN 72 + QG1 VAL 69 OK 62 100 - 62 - 1.7/9870=12, 8460/2.1=11...(15) HZ PHE 99 + QG1 VAL 69 OK 22 85 - 26 - 2.2/8459=4, 8460/2.1=4...(8) HZ3 TRP 48 + QG1 VAL 69 OK 15 94 - 16 - 8460/2.1=4, 8462/3.2=2...(5) H ILE 61 + QG1 VAL 69 OK 10 96 - 11 - 8460/2.1=3, 8462/3.2=2...(4) H ALA 57 - QG1 VAL 69 lone 9 91 - 10 - 8460/2.1=2, 8462/3.2=1 HD22 ASN 108 - QG1 VAL 69 lone 5 100 - 5 - 8460/2.1=1 H LEU 17 - QG1 VAL 69 lone 5 68 - 7 - 4.0/9814=2 HE22 GLN 19 - QG1 VAL 69 lone 4 91 - 5 - QE PHE 41 - QG1 VAL 69 lone 3 99 - 3 - HD2 HIS 7 - QG1 VAL 69 lone 2 100 - 2 - Peak 9799 from cnoeabs.peaks (3.94, 0.78, 22.09 ppm; 3.74 A): 3 out of 3 assignments used, quality = 0.86: HA LEU 70 + QG2 VAL 69 OK 77 100 - 77 - 4.0/8577=22, 3.0/2187=13...(23) HB THR 33 + QG2 VAL 69 OK 26 100 - 26 - 6946/4.2=6, 8213=3...(7) HA3 GLY 30 + QG2 VAL 69 OK 19 84 - 22 - 2.9/8461=5, 6946/4.2=3...(8) Peak 9800 from cnoeabs.peaks (4.55, 0.78, 22.09 ppm; 4.51 A): 4 out of 5 assignments used, quality = 0.77: HA ILE 11 + QG2 VAL 69 OK 50 95 - 53 - 3.0/8461=10, ~9796=9...(15) HA ASP 65 + QG2 VAL 69 OK 39 100 - 39 - 9801/2.1=9, 6920/4.0=6...(9) HA ASP 18 + QG2 VAL 69 OK 14 100 - 14 - 9801/2.1=3, 6920/4.0=3...(5) HA TYR 39 + QG2 VAL 69 OK 12 79 - 14 - 9801/2.1=3, 6920/4.0=3...(5) HB THR 37 - QG2 VAL 69 poor 6 59 - 10 - 3.9/6452=2, ~11168=2...(4) Peak 9801 from cnoeabs.peaks (4.54, 0.89, 22.09 ppm; 3.95 A): 5 out of 8 assignments used, quality = 0.84: HA ASN 68 + QG1 VAL 69 OK 51 73 - 69 - 3.6/2188=17, 9763=12...(15) HA ASP 65 + QG1 VAL 69 OK 38 100 - 38 - 9800/2.1=9, 3.6/9704=5...(11) HA ILE 11 + QG1 VAL 69 OK 34 79 - 44 - 3.0/9796=12, 9800/2.1=11...(13) HA ASP 18 + QG1 VAL 69 OK 12 98 - 12 - 9800/2.1=3, 6920/4.0=2, ~9789=1 HA TYR 39 + QG1 VAL 69 OK 12 95 - 12 - 9800/2.1=3, 1095/4.0=2 HA TRP 60 - QG1 VAL 69 poor 9 75 - 12 - 3.6/9798=2, 3.0/9804=1...(4) HA GLN 89 - QG1 VAL 69 lone 4 61 - 6 - 3.0/9814=1 HA ALA 45 - QG1 VAL 69 lone 4 79 - 5 - Peak 9802 from cnoeabs.peaks (5.31, 0.78, 22.09 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.92: HA PHE 10 + QG2 VAL 69 OK 87 97 - 90 - 9803/2.1=35, 3.0/9807=14...(18) HA ASP 26 + QG2 VAL 69 OK 39 100 - 39 - 9803/2.1=10, 3.0/10322=3...(16) Peak 9803 from cnoeabs.peaks (5.32, 0.89, 22.09 ppm; 3.65 A): 2 out of 2 assignments used, quality = 0.77: HA PHE 10 + QG1 VAL 69 OK 71 100 - 71 - 3.0/8452=13, 9802/2.1=13...(19) HA ASP 26 + QG1 VAL 69 OK 20 99 - 20 - 9802/2.1=6, 6081/9796=2...(7) Peak 9804 from cnoeabs.peaks (2.99, 0.89, 22.09 ppm; 3.59 A): 4 out of 8 assignments used, quality = 0.90: HB2 ASN 68 + QG1 VAL 69 OK 63 98 - 64 - 4.4/2188=11, 8443=10...(15) HB3 ASN 68 + QG1 VAL 69 OK 63 98 - 64 - 4.4/2188=11, 8443=10...(15) HE3 LYS 58 + QG1 VAL 69 OK 15 98 - 15 - 9805/2.1=3, 3.0/11217=2...(4) HB2 PHE 99 + QG1 VAL 69 OK 11 79 - 14 - 3.0/10160=2, 4.5/8459=2...(7) HB2 TRP 60 - QG1 VAL 69 lone 8 84 - 9 - 3.0/9801=1, 4.3/9798=1 HD3 ARG 44 - QG1 VAL 69 lone 6 90 - 7 - 3.5/9814=1 HD2 ARG 44 - QG1 VAL 69 lone 6 88 - 7 - 3.5/9814=1 HB3 PHE 41 - QG1 VAL 69 lone 2 65 - 2 - Peak 9805 from cnoeabs.peaks (3.00, 0.78, 22.09 ppm; 4.50 A): 2 out of 8 assignments used, quality = 0.94: HB2 ASN 68 + QG2 VAL 69 OK 76 100 - 76 - 9804/2.1=16, 6926/4.0=15...(16) HB3 ASN 68 + QG2 VAL 69 OK 76 100 - 76 - 9804/2.1=16, 6926/4.0=15...(16) HE3 LYS 58 - QG2 VAL 69 OK 25 100 - 25 - 9804/2.1=4, 9554=3...(9) HB2 PHE 99 - QG2 VAL 69 OK 19 90 - 21 - 4.5/9793=3, 9804/2.1=3...(8) HB2 TRP 60 - QG2 VAL 69 OK 10 71 - 14 - 4.3/8460=2, 9804/2.1=2...(5) HD3 ARG 44 - QG2 VAL 69 lone 7 79 - 9 - 9804/2.1=2, 9809/3.2=1...(4) HD2 ARG 44 - QG2 VAL 69 lone 7 77 - 9 - 9804/2.1=2, 9809/3.2=1...(4) HB3 PHE 41 - QG2 VAL 69 lone 3 79 - 4 - Peak 9806 from cnoeabs.peaks (2.81, 0.78, 22.09 ppm; 4.24 A): 3 out of 9 assignments used, quality = 0.95: HB2 PHE 10 + QG2 VAL 69 OK 84 99 - 85 - 8453/2.1=18, 3.0/9802=17...(24) HE3 LYS 52 + QG2 VAL 69 OK 50 99 - 50 - 8453/2.1=8, 4.7/11169=7...(18) HD2 ARG 66 + QG2 VAL 69 OK 35 95 - 37 - 5.3/8455=6, 8453/2.1=6...(11) HE3 LYS 84 - QG2 VAL 69 OK 26 97 - 27 - 8453/2.1=5, 5.0/8449=3...(10) HG2 GLN 81 - QG2 VAL 69 OK 19 71 - 27 - 3.0/9807=4, 3.7/2183=4...(10) HB2 TRP 48 - QG2 VAL 69 OK 15 81 - 19 - 3.0/9318=5, 3.9/9325=3...(6) HB3 ASN 108 - QG2 VAL 69 lone 6 95 - 7 - 3.5/8460=1 HB2 ASN 78 - QG2 VAL 69 lone 5 71 - 6 - 4.6/2187=2, 2484/4.2=1 HB2 ASN 108 - QG2 VAL 69 lone 4 70 - 6 - 3.5/8460=1 Peak 9807 from cnoeabs.peaks (2.65, 0.78, 22.09 ppm; 4.24 A): 3 out of 6 assignments used, quality = 0.95: HB3 PHE 10 + QG2 VAL 69 OK 82 99 - 83 - 8452/2.1=19, 3.0/9802=17...(21) HG3 GLN 72 + QG2 VAL 69 OK 59 95 - 62 - 8452/2.1=11, 3.5/8460=11...(18) HB3 ASP 65 + QG2 VAL 69 OK 37 100 - 37 - 3.0/9800=9, 8452/2.1=7...(10) HB3 GLN 81 - QG2 VAL 69 OK 29 91 - 32 - 8452/2.1=5, 10609/3.2=5...(12) HB2 PHE 40 - QG2 VAL 69 OK 20 98 - 20 - 8452/2.1=3, 2.5/10755=3...(5) HB2 ASP 82 - QG2 VAL 69 lone 4 81 - 4 - Peak 9809 from cnoeabs.peaks (3.00, 3.86, 65.82 ppm; 4.98 A): 2 out of 8 assignments used, quality = 0.98: HB2 ASN 68 + HA VAL 69 OK 88 99 - 88 - 6927/3.0=20, 9804/3.2=16...(18) HB3 ASN 68 + HA VAL 69 OK 88 99 - 88 - 6927/3.0=20, 9804/3.2=16...(18) HB2 PHE 99 - HA VAL 69 OK 23 85 - 27 - ~10846=4, 4.5/9791=4...(9) HE3 LYS 58 - HA VAL 69 OK 21 99 - 22 - 9805/3.2=4, 9804/3.2=4...(7) HB2 TRP 60 - HA VAL 69 OK 13 77 - 17 - 4.3/8462=2, 9804/3.2=2...(8) HD3 ARG 44 - HA VAL 69 OK 12 84 - 14 - 6.0/6530=4, 9824/3.6=2...(6) HD2 ARG 44 - HA VAL 69 OK 11 82 - 14 - 6.0/6530=4, 9824/3.6=2...(6) HB3 PHE 41 - HA VAL 69 lone 3 73 - 4 - Peak 9811 from cnoeabs.peaks (0.62, 3.86, 65.82 ppm; 5.82 A): 4 out of 4 assignments used, quality = 0.88: QD2 LEU 12 + HA VAL 69 OK 74 100 - 74 - ~9814=14, ~8449=9...(30) QD1 LEU 83 + HA VAL 69 OK 29 90 - 33 - 10574/3.0=3, 10569/3.2=3...(16) QD1 ILE 90 + HA VAL 69 OK 25 63 - 40 - 3.2/2169=4, 3.2/2173=4...(16) QD1 ILE 77 + HA VAL 69 OK 11 61 - 18 - 9968/3.6=4, ~11169=3...(5) Peak 9813 from cnoeabs.peaks (1.42, 0.78, 22.09 ppm; 4.49 A): 3 out of 10 assignments used, quality = 0.99: HG LEU 70 + QG2 VAL 69 OK 94 100 - 94 - 2.1/8577=44, ~9820=21...(21) HG13 ILE 11 + QG2 VAL 69 OK 50 100 - 50 - 3.8/9800=11, 5.0/8461=7...(19) HB3 LYS 52 + QG2 VAL 69 OK 49 81 - 61 - 1.8/11169=13...(22) QB ALA 47 - QG2 VAL 69 OK 28 100 - 29 - 9282/4.2=6, 5.0/9318=3...(6) HG2 LYS 31 - QG2 VAL 69 OK 26 100 - 26 - 3.9/9095=3, 6949/4.2=3...(8) HB2 LEU 36 - QG2 VAL 69 OK 23 68 - 34 - 3.1/10473=4, 1.8/1038=3...(16) HB2 LYS 88 - QG2 VAL 69 OK 13 73 - 17 - 3.0/10076=2, 3.7/8449=2...(5) QB ALA 57 - QG2 VAL 69 OK 12 94 - 13 - 2.9/8460=2, ~9798=1 HB ILE 77 - QG2 VAL 69 poor 8 61 - 13 - 3.0/11169=3, 3.2/8512=2 QB ALA 3 - QG2 VAL 69 lone 1 61 - 1 - Peak 9814 from cnoeabs.peaks (1.88, 0.89, 22.09 ppm; 3.72 A): 2 out of 11 assignments used, quality = 0.52: HB3 LEU 12 + QG1 VAL 69 OK 45 99 - 46 - 10840=12, 1.8/10839=11...(14) HB VAL 103 + QG1 VAL 69 OK 14 100 - 13 - 2904=2, 4.0/7290=1...(6) HB2 LEU 17 - QG1 VAL 69 lone 9 96 - 10 - 10840=2, 3.0/11217=1 HG3 GLU 56 - QG1 VAL 69 lone 7 90 - 7 - 9520/8451=2, ~9516=1 HB3 ARG 44 - QG1 VAL 69 lone 5 99 - 5 - HB2 GLN 89 - QG1 VAL 69 lone 4 96 - 4 - HB VAL 76 - QG1 VAL 69 lone 3 81 - 4 - HB2 GLU 56 - QG1 VAL 69 lone 3 63 - 4 - 4.3/9798=1 HB3 GLN 96 - QG1 VAL 69 lone 2 100 - 2 - HB2 GLU 110 - QG1 VAL 69 lone 2 95 - 2 - HG3 PRO 35 - QG1 VAL 69 lone 1 82 - 2 - Peak 9819 from cnoeabs.peaks (-0.14, 1.97, 31.29 ppm; 5.42 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 70 + HB VAL 69 OK 98 100 - 98 - 8577/2.1=50, 9820/2.1=41...(33) QD2 LEU 70 - HB2 GLN 27 OK 34 79 - 43 - 9842/4.5=5, 2.1/10472=5...(16) QD2 LEU 70 - HB3 GLN 27 OK 34 78 - 43 - 9842/4.5=5, 2.1/10472=5...(16) Peak 9820 from cnoeabs.peaks (-0.14, 0.89, 22.09 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 70 + QG1 VAL 69 OK 98 100 - 98 - 8577/2.1=49, 6950/4.2=38...(39) Peak 9821 from cnoeabs.peaks (0.78, 3.95, 57.67 ppm; 4.08 A): 6 out of 12 assignments used, quality = 1.00: QG2 VAL 69 + HA LEU 70 OK 87 100 - 87 - 9799=31, 8577/4.0=26...(23) QD1 ILE 67 + HA LEU 70 OK 60 93 - 65 - 10468/4.0=18...(18) QD1 ILE 11 + HA LEU 70 OK 60 96 - 63 - 10837=11, 8935/4.0=11...(24) HG2 LYS 52 + HA LEU 70 OK 59 99 - 60 - 9413/4.0=21...(17) HB3 LEU 55 + HA LEU 70 OK 56 98 - 58 - 3.1/2200=11, 1676/4.0=9...(22) QG2 ILE 28 + HA LEU 70 OK 51 100 - 51 - 4.1/9067=8, 3.2/10331=6...(18) QG1 VAL 29 - HA LEU 70 OK 35 77 - 45 - 4.0/9067=8, 8189=8...(12) QG2 ILE 90 - HA LEU 70 OK 32 100 - 32 - 2.1/2215=3, 3.2/2197=3...(10) QD2 LEU 36 - HA LEU 70 OK 26 99 - 26 - 9169/2.9=2, 10872/2.9=2...(9) QD1 ILE 23 - HA LEU 70 OK 26 81 - 32 - 8935/4.0=8, 10837=6...(9) QG2 ILE 23 - HA LEU 70 OK 22 91 - 24 - 3.3/10837=4, 4.4/2201=2...(10) QD2 LEU 109 - HA LEU 70 poor 9 81 - 12 - 2.1/2203=2, 8493/2327=2 Peak 9822 from cnoeabs.peaks (0.89, 3.95, 57.67 ppm; 4.40 A): 2 out of 7 assignments used, quality = 0.97: QG1 VAL 69 + HA LEU 70 OK 87 100 - 87 - 2.1/9799=27, 8451/4.0=22...(20) QG2 ILE 67 + HA LEU 70 OK 77 99 - 79 - 9742/3.6=15, 6945/3.0=12...(28) QD1 LEU 51 - HA LEU 70 OK 38 73 - 52 - 2.1/10425=25...(9) QG2 ILE 11 - HA LEU 70 OK 34 61 - 55 - 2.9/10837=9, 3.2/2198=6...(23) QG2 VAL 103 - HA LEU 70 OK 29 100 - 29 - 10720/4.3=6, 6945/3.0=4...(10) QG1 VAL 103 - HA LEU 70 OK 22 94 - 23 - 10720/4.3=3, 3.9/2202=3...(10) HD2 LYS 98 - HA LEU 70 OK 12 90 - 13 - 3.0/8466=2, 2741/10425=2...(5) Peak 9823 from cnoeabs.peaks (0.77, -0.14, 20.06 ppm; 3.35 A): 5 out of 12 assignments used, quality = 1.00: QG2 VAL 69 + QD2 LEU 70 OK 88 100 - 88 - 8577=36, 4.2/6950=17...(29) HG2 LYS 52 + QD2 LEU 70 OK 84 93 - 91 - 3.8/8330=20, 9413=18...(32) HB3 LEU 55 + QD2 LEU 70 OK 66 100 - 66 - 3.1/8566=13, 1676/2.1=9...(28) QD1 ILE 11 + QD2 LEU 70 OK 59 99 - 60 - 8935=13, 2.1/2234=5...(27) QD1 ILE 67 + QD2 LEU 70 OK 56 82 - 68 - 10468=13, 8429/2.1=13...(32) QD1 ILE 23 - QD2 LEU 70 OK 36 92 - 39 - 8935=9, 2.1/10485=3...(14) QG2 ILE 28 - QD2 LEU 70 OK 29 99 - 29 - 4.1/2230=3, 766/4.4=2...(8) QD2 LEU 36 - QD2 LEU 70 OK 28 96 - 29 - 11285/2.1=2, 2.1/8469=2...(8) QG2 ILE 90 - QD2 LEU 70 OK 27 100 - 27 - 2.1/2219=4, 3.2/2233=2...(6) QG2 ILE 23 - QD2 LEU 70 OK 22 79 - 28 - 3.3/8935=7, 3.2/10485=3...(5) QG1 VAL 29 - QD2 LEU 70 OK 21 90 - 24 - 8189/4.0=3, 809/4.4=3...(6) QD2 LEU 109 - QD2 LEU 70 OK 14 92 - 15 - 8493/8496=1, 2.1/10484=1...(5) Peak 9826 from cnoeabs.peaks (3.45, -0.14, 20.06 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.95: HA LEU 51 + QD2 LEU 70 OK 82 88 - 93 - 3.9/9410=33, 3.6/8327=33...(23) HA ARG 66 + QD2 LEU 70 OK 71 99 - 72 - 8421/2.1=16, 3.0/10485=8...(36) HA GLN 49 - QD2 LEU 70 OK 29 99 - 29 - 1354/8327=4, 9495/2.1=2...(14) HA ALA 95 - QD2 LEU 70 OK 15 81 - 19 - 8455/8577=1, 1475/9410=1...(5) HB3 TRP 80 - QD2 LEU 70 OK 11 82 - 13 - 1475/9410=1 Peak 9827 from cnoeabs.peaks (3.56, 0.42, 25.38 ppm; 3.55 A): 4 out of 14 assignments used, quality = 0.96: HA ILE 67 + QD1 LEU 70 OK 74 100 - 74 - 8426=24, 4.2/8429=10...(17) HA ILE 67 + QD1 LEU 55 OK 52 84 - 62 - 8426=19, 3.0/9751=7...(20) HA TRP 48 + QD1 LEU 70 OK 45 87 - 52 - 9328/2.1=16, 6.4/9846=5...(15) HA GLU 56 + QD1 LEU 70 OK 36 98 - 37 - 3.0/6720=7, 4.0/9517=5...(15) HA GLU 56 - QD1 LEU 55 OK 36 81 - 45 - 3.0/6720=10, 4.0/9517=6...(14) HA THR 74 - QD1 LEU 70 OK 21 98 - 21 - 8463/2.1=4, 8502/9846=3...(7) HA TRP 48 - QD1 LEU 55 OK 18 68 - 27 - 6.4/9846=3, 9328/2243=3...(8) HD2 PRO 43 - QD1 LEU 70 OK 15 81 - 19 - 2213/3.1=2, 2204/3.1=2...(6) HB3 TRP 60 - QD1 LEU 70 poor 10 93 - 10 - 8463/2.1=2, 6955/4.9=1...(5) HA THR 74 - QD1 LEU 55 poor 9 81 - 11 - 8502/9846=2 HA VAL 76 - QD1 LEU 55 poor 6 47 - 13 - 2393/2.1=1, 3.2/1700=1 HB3 TRP 60 - QD1 LEU 55 lone 4 74 - 6 - ~9498=1 HD2 PRO 43 - QD1 LEU 55 lone 4 62 - 7 - 6722/4.7=2 HA VAL 76 - QD1 LEU 70 lone 3 63 - 5 - 8502/9846=1 Peak 9831 from cnoeabs.peaks (9.51, 3.95, 57.67 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.96: HE1 TRP 48 + HA LEU 70 OK 96 100 - 96 - 9341=39, 9835/2.9=29...(19) Peak 9833 from cnoeabs.peaks (7.31, 3.95, 57.67 ppm; 4.68 A): 2 out of 12 assignments used, quality = 0.94: HZ2 TRP 48 + HA LEU 70 OK 92 100 - 93 - 2.8/9831=38, 9338/4.0=27...(15) HZ3 TRP 42 + HA LEU 70 OK 26 88 - 30 - 9834/2.9=6, 2.5/2194=5...(9) QD PHE 99 - HA LEU 70 OK 20 98 - 20 - 9840/4.0=4, 9834/2.9=3...(6) QE PHE 79 - HA LEU 70 OK 19 100 - 19 - ~6941=4, ~10805=3...(7) HH2 TRP 42 - HA LEU 70 OK 12 63 - 19 - 4.3/2194=3, ~9834=3...(7) HZ PHE 10 - HA LEU 70 OK 12 100 - 12 - 9834/2.9=2, 9840/4.0=2...(5) HE3 TRP 60 - HA LEU 70 lone 6 98 - 6 - 9834/2.9=1, 9840/4.0=1 H ASN 20 - HA LEU 70 lone 6 100 - 6 - QE PHE 104 - HA LEU 70 lone 6 100 - 6 - 9840/4.0=1 HE3 TRP 80 - HA LEU 70 lone 5 98 - 5 - HE22 GLN 81 - HA LEU 70 lone 3 92 - 3 - HE22 GLN 50 - HA LEU 70 lone 2 61 - 4 - Peak 9834 from cnoeabs.peaks (7.32, 1.61, 40.19 ppm; 4.35 A): 1 out of 12 assignments used, quality = 0.96: HZ2 TRP 48 + HB2 LEU 70 OK 96 100 - 96 - 2.8/9835=32, 9338/3.1=28...(22) HZ3 TRP 42 - HB2 LEU 70 OK 35 96 - 36 - 9837/1.8=5, 2.5/2205=5...(13) QD PHE 99 - HB2 LEU 70 OK 20 92 - 22 - 9840/3.1=4, 9837/1.8=3...(8) QE PHE 79 - HB2 LEU 70 OK 16 96 - 17 - 9840/3.1=3, 9837/1.8=3...(6) HZ PHE 10 - HB2 LEU 70 OK 13 100 - 13 - 9840/3.1=2, 9837/1.8=2...(6) HE3 TRP 60 - HB2 LEU 70 lone 8 91 - 9 - 4.2/2204=1, 9837/1.8=1 QE PHE 104 - HB2 LEU 70 lone 5 99 - 5 - 9840/3.1=1 H ASN 20 - HB2 LEU 70 lone 5 99 - 5 - HE22 GLN 50 - HB2 LEU 70 lone 5 77 - 7 - HE3 TRP 80 - HB2 LEU 70 lone 4 92 - 5 - HE22 GLN 81 - HB2 LEU 70 lone 3 98 - 3 - HH2 TRP 16 - HB2 LEU 70 lone 1 68 - 2 - Peak 9835 from cnoeabs.peaks (9.50, 1.61, 40.19 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 48 + HB2 LEU 70 OK 98 100 - 99 - 9350/3.1=37, 9836/1.8=35...(26) Peak 9836 from cnoeabs.peaks (9.50, 1.95, 40.19 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.98: HE1 TRP 48 + HB3 LEU 70 OK 98 99 - 99 - 9835/1.8=40, 9350/3.1=38...(28) HE1 TRP 48 - HB ILE 90 poor 8 47 - 17 - 9350/2219=2, 9343/3.0=2...(6) Peak 9837 from cnoeabs.peaks (7.32, 1.95, 40.19 ppm; 4.42 A): 1 out of 24 assignments used, quality = 0.97: HZ2 TRP 48 + HB3 LEU 70 OK 97 100 - 97 - 2.8/9836=30, 9338/3.1=29...(22) HZ3 TRP 42 - HB3 LEU 70 OK 35 93 - 37 - 9834/1.8=6, 2.5/2214=4...(13) QD PHE 99 - HB3 LEU 70 OK 23 96 - 24 - 9840/3.1=4, 9834/1.8=4...(10) QE PHE 79 - HB3 LEU 70 OK 17 99 - 18 - 9834/1.8=3, 9840/3.1=3...(6) HZ PHE 10 - HB3 LEU 70 OK 14 100 - 14 - 9834/1.8=2, 9840/3.1=2...(7) HE3 TRP 60 - HB3 LEU 70 lone 8 95 - 8 - 9834/1.8=2, 4.2/2213=1 QE PHE 79 - HB ILE 90 poor 8 47 - 17 - 10509/3.2=8, ~10835=2...(5) HZ2 TRP 48 - HB ILE 90 poor 7 49 - 14 - 2.8/9836=2, 10685/3.2=2...(5) H ASN 20 - HB3 LEU 70 lone 7 100 - 7 - 9834/1.8=1 QE PHE 104 - HB3 LEU 70 lone 6 100 - 6 - 9840/3.1=1, 9834/1.8=1 QD PHE 99 - HB ILE 90 poor 6 44 - 13 - 10914/3.2=4 HE3 TRP 80 - HB3 LEU 70 lone 5 96 - 5 - 9840/3.1=1 HZ PHE 10 - HB ILE 90 lone 4 49 - 9 - 10685/3.2=2 HH2 TRP 16 - HB ILE 90 poor 4 23 - 16 - ~10686=5, ~10987=4...(4) HE22 GLN 81 - HB3 LEU 70 lone 3 96 - 4 - QE PHE 104 - HB ILE 90 lone 3 49 - 6 - 10509/3.2=4 HE22 GLN 50 - HB3 LEU 70 lone 3 70 - 4 - H ASN 20 - HB ILE 90 lone 2 49 - 5 - 10685/3.2=1 HZ3 TRP 42 - HB ILE 90 lone 2 41 - 4 - HE3 TRP 80 - HB ILE 90 lone 1 44 - 3 - 10685/3.2=2 HE3 TRP 60 - HB ILE 90 lone 1 43 - 3 - HH2 TRP 16 - HB3 LEU 70 lone 1 59 - 2 - HE22 GLN 81 - HB ILE 90 lone 1 44 - 2 - HE22 GLN 50 - HB ILE 90 lone 0 28 - 1 - Peak 9838 from cnoeabs.peaks (8.09, -0.14, 20.06 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.96: H LYS 52 + QD2 LEU 70 OK 96 100 - 96 - 8327=50, 3.0/8330=30...(28) H THR 8 - QD2 LEU 70 OK 20 91 - 22 - 1481/9410=2, 1490/8330=2...(14) H ASN 87 - QD2 LEU 70 OK 20 100 - 20 - 10482/2.1=2, 1490/8330=2...(12) H LEU 109 - QD2 LEU 70 poor 9 63 - 14 - 4.7/9902=2, 1481/9410=1 Peak 9839 from cnoeabs.peaks (7.70, -0.14, 20.06 ppm; 4.43 A): 2 out of 6 assignments used, quality = 0.98: H LEU 51 + QD2 LEU 70 OK 92 100 - 92 - 4.6/9410=30, 4.6/8327=27...(24) H VAL 69 + QD2 LEU 70 OK 80 98 - 82 - 4.0/8577=30, 4.7/6950=27...(22) QD PHE 79 - QD2 LEU 70 OK 34 99 - 34 - 6941/4.4=4, 2.2/9840=3...(15) HE3 TRP 16 - QD2 LEU 70 OK 17 96 - 18 - 4.2/8464=2, 6941/4.4=2...(8) H LYS 84 - QD2 LEU 70 OK 15 63 - 24 - 6637/8327=2, 4.0/10484=2...(10) H TYR 39 - QD2 LEU 70 OK 12 96 - 13 - 1474/9410=1, 6637/8327=1...(6) Peak 9840 from cnoeabs.peaks (7.31, -0.14, 20.06 ppm; 4.03 A): 1 out of 12 assignments used, quality = 0.94: HZ2 TRP 48 + QD2 LEU 70 OK 94 100 - 94 - 2.8/9350=35, 9338=33...(23) QD PHE 99 - QD2 LEU 70 OK 30 98 - 31 - 10480/2.1=3, 2.2/9841=3...(14) HZ3 TRP 42 - QD2 LEU 70 OK 28 88 - 32 - 2.5/2230=5, 9834/3.1=4...(14) QE PHE 79 - QD2 LEU 70 OK 19 100 - 19 - 2.2/9839=4, 9834/3.1=2...(6) HZ PHE 10 - QD2 LEU 70 OK 16 100 - 16 - 5.8/9418=3, 10480/2.1=2...(6) HH2 TRP 42 - QD2 LEU 70 poor 9 63 - 14 - 4.3/2230=3, ~9834=2...(5) QE PHE 104 - QD2 LEU 70 lone 8 100 - 8 - HE3 TRP 60 - QD2 LEU 70 lone 8 98 - 8 - 4.2/8463=1 HE3 TRP 80 - QD2 LEU 70 lone 7 98 - 7 - 4.2/9826=1 H ASN 20 - QD2 LEU 70 lone 6 100 - 6 - HE22 GLN 81 - QD2 LEU 70 lone 3 92 - 4 - HE22 GLN 50 - QD2 LEU 70 lone 2 61 - 4 - Peak 9841 from cnoeabs.peaks (7.08, -0.14, 20.06 ppm; 4.79 A): 1 out of 8 assignments used, quality = 0.93: HH2 TRP 48 + QD2 LEU 70 OK 93 99 - 94 - 2.5/9338=37, 5.0/9350=29...(22) QE PHE 40 - QD2 LEU 70 OK 27 93 - 28 - 8326/9410=4, 10481/2.1=2...(12) HZ PHE 40 - QD2 LEU 70 OK 25 100 - 25 - 8326/9410=5...(10) QE PHE 99 - QD2 LEU 70 OK 23 65 - 35 - 2.2/9840=6, 10481/2.1=3...(14) H LYS 98 - QD2 LEU 70 OK 22 88 - 25 - 8326/9410=4...(11) HD21 ASN 68 - QD2 LEU 70 OK 18 77 - 24 - 8446/9407=3, 8446/9409=3...(10) HE22 GLN 72 - QD2 LEU 70 OK 17 87 - 20 - 9870/9820=4, 9886/8577=3...(7) HD2 HIS 59 - QD2 LEU 70 lone 2 59 - 3 - Peak 9842 from cnoeabs.peaks (6.71, -0.14, 20.06 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.94: HD1 TRP 48 + QD2 LEU 70 OK 94 99 - 95 - 2.6/9350=42, 9329=34...(22) HE22 GLN 27 - QD2 LEU 70 OK 22 93 - 24 - 10423/9410=4, 4.5/9819=4...(8) HE21 GLN 49 - QD2 LEU 70 OK 14 65 - 22 - 8318/9415=5, 9436/9416=3...(7) HD22 ASN 78 - QD2 LEU 70 lone 4 71 - 6 - 9298/9328=1, 9436/9416=1 HE21 GLN 89 - QD2 LEU 70 lone 3 85 - 3 - Peak 9843 from cnoeabs.peaks (8.39, -0.14, 20.06 ppm; 4.10 A): 3 out of 6 assignments used, quality = 0.98: H ASP 53 + QD2 LEU 70 OK 83 99 - 83 - 3.6/8330=31, 4.7/8327=23...(19) H ALA 73 + QD2 LEU 70 OK 75 98 - 76 - 2.9/8496=34, 9902=19...(18) H TRP 48 + QD2 LEU 70 OK 61 91 - 67 - 3.0/9328=23, 5.6/9329=13...(25) H ASP 18 - QD2 LEU 70 OK 24 99 - 24 - 6660/8327=3, 10479/4.4=2...(11) H VAL 103 - QD2 LEU 70 OK 21 93 - 22 - 6972/4.9=3, 3.9/11287=3...(8) H GLU 110 - QD2 LEU 70 OK 13 63 - 20 - 9902=4, 7023/4.0=2...(8) Peak 9845 from cnoeabs.peaks (9.50, -0.14, 20.06 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 48 + QD2 LEU 70 OK 97 100 - 97 - 9350=50, 9835/3.1=24...(26) Peak 9846 from cnoeabs.peaks (9.50, 0.42, 25.38 ppm; 4.58 A): 2 out of 2 assignments used, quality = 1.00: HE1 TRP 48 + QD1 LEU 70 OK 99 100 - 99 - 9350/2.1=47, 9835/3.1=34...(24) HE1 TRP 48 + QD1 LEU 55 OK 49 85 - 58 - 9349=10, 2.8/9330=10...(18) Peak 9853 from cnoeabs.peaks (2.61, 4.59, 55.63 ppm; 4.60 A): 3 out of 6 assignments used, quality = 0.55: HG3 GLN 72 + HA ASN 71 OK 37 93 - 40 - 2312/3.6=22, 9889/2.9=13...(5) HB3 GLN 81 + HA ASN 71 OK 16 96 - 17 - 7000/3.6=9, 9850/2.9=4...(4) HG3 GLU 75 + HA ASN 71 OK 15 84 - 18 - 4.9/10487=8, 1.8/9467=4...(4) HB3 ASP 65 - HA ASN 71 poor 6 61 - 10 - 9850/2.9=3, 7000/3.6=2 HE2 LYS 13 - HA ASN 71 lone 4 93 - 5 - 9850/2.9=1 HB2 ASP 46 - HA ASN 71 lone 2 77 - 2 - Peak 9854 from cnoeabs.peaks (0.96, 4.59, 55.63 ppm; 3.66 A): 3 out of 8 assignments used, quality = 0.54: QG2 THR 74 + HA ASN 71 OK 41 100 - 41 - 2.1/2339=23, 4.0/7040=10...(6) HG3 LYS 52 + HA ASN 71 OK 13 92 - 14 - 3.8/2248=2, ~9852=2...(5) HG13 ILE 28 + HA ASN 71 OK 12 100 - 12 - 2.1/9046=2, 3.9/2254=2 QG2 THR 37 - HA ASN 71 poor 10 63 - 15 - 1077=3, 3.2/1067=2...(7) QG1 VAL 76 - HA ASN 71 poor 9 93 - 10 - 4.2/10490=2, 2343/2339=2...(5) QG1 VAL 25 - HA ASN 71 lone 6 96 - 6 - HB2 LEU 15 - HA ASN 71 lone 5 100 - 5 - ~6965=1 QG1 VAL 14 - HA ASN 71 lone 4 98 - 4 - Peak 9855 from cnoeabs.peaks (0.90, 2.94, 37.10 ppm; 4.52 A): 4 out of 5 assignments used, quality = 0.92: QG2 ILE 67 + HB2 ASN 71 OK 77 100 - 77 - 8437/3.5=34, 8440/3.5=24...(12) QG1 VAL 69 + HB2 ASN 71 OK 39 100 - 40 - 9796/4.1=12, 8475/3.5=7...(8) QG2 VAL 103 + HB2 ASN 71 OK 29 100 - 29 - 9856/1.8=5, 8475/3.5=5...(11) QG1 VAL 103 + HB2 ASN 71 OK 22 81 - 27 - 8475/3.5=4, ~9856=3...(12) HD2 LYS 98 - HB2 ASN 71 lone 4 73 - 5 - Peak 9856 from cnoeabs.peaks (0.90, 3.11, 37.10 ppm; 4.81 A): 3 out of 14 assignments used, quality = 0.95: QG2 ILE 67 + HB3 ASN 71 OK 85 100 - 86 - 8437/3.5=36, 8440/3.5=26...(17) QG1 VAL 69 + HB3 ASN 71 OK 46 99 - 46 - 9796/4.1=13, 9855/1.8=10...(8) QG2 VAL 103 + HB3 ASN 71 OK 32 99 - 32 - 9855/1.8=7, 8475/3.5=5...(10) QG1 VAL 103 - HB3 ASN 71 OK 22 73 - 30 - 9855/1.8=6, ~9855=5...(10) QG2 ILE 67 - HB3 ASN 87 OK 18 98 - 19 - 9746=5, 8437/6977=4...(6) HG3 LYS 52 - HB3 ASN 71 poor 9 63 - 15 - ~1536=2, 3.8/2266=2...(8) QG1 VAL 69 - HB3 ASN 87 lone 7 96 - 8 - 4.2/9825=1, 9796/6968=1 HG3 LYS 52 - HB3 ASN 87 lone 6 60 - 9 - 1539/4.0=4, 4.9/3384=3 HD2 LYS 98 - HB3 ASN 71 lone 5 65 - 8 - 9855/1.8=1, 9851/4.1=1 QG2 VAL 103 - HB3 ASN 87 lone 5 97 - 5 - QG1 VAL 103 - HB3 ASN 87 lone 3 69 - 4 - QG1 VAL 76 - HB3 ASN 71 lone 2 61 - 3 - HD2 LYS 98 - HB3 ASN 87 lone 1 62 - 2 - QG1 VAL 76 - HB3 ASN 87 lone 1 58 - 2 - Peak 9861 from cnoeabs.peaks (0.84, 4.18, 58.89 ppm; 4.56 A): 4 out of 14 assignments used, quality = 0.95: QD1 LEU 12 + HA GLN 72 OK 77 100 - 77 - 2.1/9878=25, ~9877=14...(22) QG2 VAL 102 + HA GLN 72 OK 51 100 - 51 - 2889/2.9=9, 4.0/2271=7...(15) QG2 ILE 11 + HA GLN 72 OK 36 100 - 37 - 8736/3.6=9, 8050/3.0=5...(13) QD2 LEU 17 + HA GLN 72 OK 33 100 - 33 - 2889/2.9=4, 489/3.6=3...(12) QD1 LEU 17 - HA GLN 72 OK 28 99 - 29 - 481/3.6=3, 3.1/10922=3...(12) QG1 VAL 6 - HA GLN 72 OK 23 100 - 23 - 4.0/6028=3, 4.3/9887=2...(7) QG2 VAL 6 - HA GLN 72 OK 22 100 - 22 - 4.0/6028=3, 4.3/9887=2...(7) QG2 VAL 25 - HA GLN 72 OK 18 100 - 18 - 9868/4.1=2, 8081/3.6=2...(7) QD1 LEU 109 - HA GLN 72 OK 18 100 - 18 - 3042/3.6=5, 10741/5.4=2...(4) QD1 LEU 51 - HA GLN 72 OK 14 98 - 14 - 8081/3.6=3, 9858/2.9=1 QG1 VAL 103 - HA GLN 72 OK 13 82 - 15 - 3.9/2279=4, 9858/2.9=2...(5) HD2 LYS 98 - HA GLN 72 OK 11 88 - 13 - 3.0/9883=3, 8487/3.6=2 HB2 LYS 84 - HA GLN 72 OK 10 100 - 10 - 8487/3.6=2, ~9857=1 HG LEU 15 - HA GLN 72 lone 8 100 - 8 - 481/3.6=2 Peak 9862 from cnoeabs.peaks (0.83, 1.99, 29.27 ppm; 3.77 A): 7 out of 68 assignments used, quality = 0.92: QD1 LEU 12 + HB2 GLN 72 OK 63 95 - 67 - 2.1/9879=10, ~9881=10...(21) QG2 VAL 102 + HB2 GLN 72 OK 28 99 - 29 - 2889/4.0=5, 10215/1.8=4...(12) QG2 ILE 11 + HG13 ILE 90 OK 25 49 - 51 - 8762/2.1=13, ~8761=7...(17) QD2 LEU 17 + HB2 GLN 72 OK 22 97 - 23 - 10215/1.8=3, 2889/4.0=2...(11) QG2 ILE 11 + HB2 GLN 72 OK 22 90 - 25 - 8736/4.6=4, 8050/1.8=4...(8) QD1 LEU 17 + HB2 GLN 72 OK 20 100 - 20 - ~10215=2, 481/4.6=2...(9) QD1 LEU 12 + HG13 ILE 90 OK 19 54 - 35 - 231/2.1=3, 2.1/8075=3...(19) QG2 VAL 6 - HB2 GLN 72 OK 18 99 - 18 - 3.2/48=2, 4.0/6031=2...(7) QG1 VAL 6 - HB2 GLN 72 OK 18 97 - 18 - 3.2/48=2, 4.0/6031=2...(7) QG2 ILE 11 - HB2 GLU 54 OK 15 54 - 29 - 8344/3.0=5, 11205/3.0=4...(11) QG2 VAL 25 - HB2 GLU 54 OK 14 58 - 24 - 8344/3.0=4, ~8343=3...(10) QG2 VAL 25 - HB2 GLN 72 OK 14 94 - 14 - ~8950=2, 9868/3.0=2...(7) QD1 LEU 17 - HB2 GLU 54 OK 13 66 - 20 - 8344/3.0=3, 8346/3.0=2...(7) QD2 LEU 17 - HB2 GLU 54 OK 11 61 - 19 - 8344/3.0=3, 8346/3.0=2...(6) QD1 LEU 109 - HB2 GLN 72 OK 10 98 - 10 - 3042/4.6=3, 10741/4.5=2 QD2 LEU 36 - HG13 ILE 90 poor 8 29 - 26 - 2.1/8253=3, 3.1/8255=2...(12) QD1 LEU 12 - HB2 GLU 54 poor 7 59 - 12 - 8344/3.0=2, 8346/3.0=1...(4) HB2 LYS 84 - HB2 GLU 94 lone 7 94 - 7 - 11179/3.0=2, ~11178=1 QG2 ILE 23 - HG13 ILE 90 poor 7 45 - 15 - ~620=1, 619/4.7=1 QD1 LEU 51 - HB2 GLN 72 lone 7 81 - 8 - 8081/4.6=1 QD1 LEU 12 - HB2 GLU 94 lone 6 89 - 7 - 2.1/9879=1 HB2 LYS 84 - HB2 GLN 72 lone 6 99 - 6 - 8487/4.6=1 QD1 ILE 67 - HB2 GLU 94 lone 5 74 - 7 - 8433/1.8=1, 10114/3.0=1 QG2 ILE 11 - HB2 GLU 94 lone 5 83 - 6 - QD1 LEU 109 - HB2 GLU 54 lone 5 63 - 8 - 10740/4.0=3, 8344/3.0=1 HG2 LYS 52 - HB2 GLN 72 lone 5 65 - 8 - 1538/4.6=2, 9886/4.5=2 QG2 VAL 102 - HB2 GLU 54 lone 5 64 - 8 - 8344/3.0=1 QG2 ILE 23 - HB2 GLN 72 lone 5 84 - 6 - 11154/4.6=3 QG2 VAL 6 - HB2 GLU 54 lone 5 65 - 7 - QG2 VAL 102 - HB2 GLU 94 lone 5 94 - 5 - QG1 VAL 6 - HB2 GLU 54 lone 5 61 - 7 - QG2 VAL 25 - HG13 ILE 90 lone 5 53 - 9 - HG LEU 15 - HB2 GLU 54 lone 4 63 - 7 - 11190/4.6=2 HG LEU 15 - HB2 GLN 72 lone 4 98 - 4 - HD2 LYS 98 - HB2 GLN 72 lone 4 61 - 6 - QD1 ILE 67 - HG13 ILE 90 lone 4 43 - 9 - QD1 LEU 51 - HB2 GLU 54 lone 4 47 - 8 - 8344/3.0=1, 3.9/1448=1 QD2 LEU 17 - HB2 GLU 94 lone 4 91 - 4 - QG2 VAL 102 - HG13 ILE 90 lone 4 59 - 6 - 10212/2.1=1 QD1 ILE 67 - HB2 GLN 72 lone 3 81 - 4 - QD2 LEU 17 - HG13 ILE 90 lone 3 56 - 6 - QD1 LEU 17 - HB2 GLU 94 lone 3 95 - 3 - QG1 VAL 6 - HB2 GLU 94 lone 3 91 - 3 - QG2 VAL 6 - HB2 GLU 94 lone 3 94 - 3 - HB2 LYS 84 - HB2 GLU 54 lone 3 65 - 5 - QG2 VAL 25 - HB2 GLU 94 lone 3 88 - 3 - QD1 LEU 17 - HG13 ILE 90 lone 3 60 - 5 - QD1 ILE 67 - HB2 GLU 54 lone 3 47 - 6 - QD1 LEU 109 - HB2 GLU 94 lone 3 93 - 3 - QD1 LEU 51 - HG13 ILE 90 lone 3 43 - 7 - QD1 LEU 109 - HG13 ILE 90 lone 3 58 - 5 - QD2 LEU 36 - HB2 GLN 72 lone 3 59 - 5 - HG2 LYS 52 - HG13 ILE 90 lone 3 33 - 8 - QD1 LEU 51 - HB2 GLU 94 lone 2 74 - 3 - HD2 LYS 98 - HB2 GLU 94 lone 2 56 - 4 - QD2 LEU 36 - HB2 GLU 94 lone 2 54 - 4 - QD2 LEU 36 - HB2 GLU 54 lone 2 33 - 6 - HG2 LYS 52 - HB2 GLU 54 lone 2 37 - 5 - 9470/4.0=1 HB2 LYS 84 - HG13 ILE 90 lone 2 59 - 3 - QG2 ILE 23 - HB2 GLU 94 lone 2 77 - 2 - HG2 LYS 52 - HB2 GLU 94 lone 1 59 - 3 - QG2 ILE 23 - HB2 GLU 54 lone 1 49 - 3 - QG2 VAL 6 - HG13 ILE 90 lone 1 59 - 2 - HG LEU 15 - HB2 GLU 94 lone 1 93 - 1 - QG1 VAL 6 - HG13 ILE 90 lone 1 56 - 2 - HG LEU 15 - HG13 ILE 90 lone 1 58 - 2 - HD2 LYS 98 - HB2 GLU 54 lone 1 34 - 3 - HD2 LYS 98 - HG13 ILE 90 lone 1 31 - 2 - Peak 9863 from cnoeabs.peaks (0.85, 2.28, 29.27 ppm; 3.92 A): 4 out of 42 assignments used, quality = 0.93: QD1 LEU 12 + HB3 GLN 72 OK 75 100 - 75 - 2.1/8476=13, ~9881=11...(25) QG2 ILE 11 + HB3 GLN 72 OK 36 100 - 36 - 8050=6, 8736/4.6=5...(15) QG2 VAL 102 + HB3 GLN 72 OK 35 99 - 35 - 2889/4.0=5, 10215=5...(12) QD2 LEU 17 + HB3 GLN 72 OK 29 100 - 29 - 10215=3, 9868/3.0=2...(11) QD1 LEU 17 - HB3 GLN 72 OK 24 98 - 25 - 2.1/10215=3, 9868/3.0=2...(9) QD1 LEU 12 - HB3 GLU 75 OK 24 88 - 27 - 2.1/8476=5, ~8476=4...(10) QD1 LEU 12 - HB2 GLU 75 OK 24 88 - 27 - 2.1/8476=5, ~8476=4...(10) QG2 VAL 25 - HB3 GLN 72 OK 20 100 - 20 - ~8950=2, 9868/3.0=2...(8) QG1 VAL 6 - HB3 GLN 72 OK 19 100 - 19 - 9868/3.0=2, 9861/3.0=2...(6) QG2 VAL 6 - HB3 GLN 72 OK 18 99 - 18 - 9868/3.0=2, 9861/3.0=1...(6) QG2 ILE 11 - HB3 GLU 75 OK 13 88 - 15 - 8050=2, 8050/1.8=2, 2.1/11209=1 QG2 ILE 11 - HB2 GLU 75 OK 13 87 - 15 - 8050=2, 8050/1.8=2, 2.1/11209=1 QD1 LEU 109 - HB3 GLN 72 OK 12 100 - 12 - 3042/4.6=3, 10741/4.5=2...(4) QD2 LEU 17 - HB3 GLU 75 OK 12 87 - 13 - 10215=2, 10215/1.8=1 QD2 LEU 17 - HB2 GLU 75 OK 12 87 - 13 - 10215=2, 10215/1.8=1 QD1 LEU 51 - HB3 GLN 72 OK 12 99 - 12 - 8081/4.6=2, 9868/3.0=1 QG1 VAL 103 - HB3 GLN 72 poor 10 88 - 11 - 3.9/2302=2, 9858/4.0=1 QG2 VAL 102 - HB3 GLU 75 poor 10 86 - 11 - 10211/9882=2, 10215=1...(5) QG2 VAL 102 - HB2 GLU 75 poor 10 85 - 11 - 10211/9882=2, 10215=1...(5) QG2 VAL 25 - HB3 GLU 75 poor 9 88 - 11 - ~9938=1, ~9948=1 QD1 LEU 17 - HB3 GLU 75 poor 9 84 - 11 - 2.1/10215=1 QG2 VAL 25 - HB2 GLU 75 poor 9 88 - 11 - ~9938=1, ~9948=1 QD1 LEU 17 - HB2 GLU 75 poor 9 83 - 11 - 2.1/10215=1 HD2 LYS 98 - HB3 GLN 72 lone 8 93 - 9 - ~9883=1 HB2 LYS 84 - HB3 GLN 72 lone 7 99 - 7 - 8487/4.6=1 HG LEU 15 - HB3 GLN 72 lone 5 100 - 5 - QD1 LEU 51 - HB3 GLU 75 lone 3 86 - 4 - QD1 LEU 51 - HB2 GLU 75 lone 3 85 - 4 - HG LEU 15 - HB3 GLU 75 lone 3 87 - 4 - HG LEU 15 - HB2 GLU 75 lone 3 86 - 4 - QG1 VAL 6 - HB3 GLU 75 lone 3 87 - 3 - QG1 VAL 6 - HB2 GLU 75 lone 3 87 - 3 - HB2 LYS 84 - HB3 GLU 75 lone 3 85 - 3 - HB2 LYS 84 - HB2 GLU 75 lone 3 85 - 3 - QG2 VAL 6 - HB3 GLU 75 lone 2 85 - 3 - QD1 LEU 109 - HB3 GLU 75 lone 2 87 - 3 - QG2 VAL 6 - HB2 GLU 75 lone 2 85 - 3 - QD1 LEU 109 - HB2 GLU 75 lone 2 86 - 3 - HD2 LYS 98 - HB3 GLU 75 lone 2 77 - 3 - HD2 LYS 98 - HB2 GLU 75 lone 2 77 - 3 - QG1 VAL 103 - HB3 GLU 75 lone 2 72 - 3 - QG1 VAL 103 - HB2 GLU 75 lone 2 72 - 3 - Peak 9867 from cnoeabs.peaks (0.85, 2.29, 34.45 ppm; 4.11 A): 5 out of 42 assignments used, quality = 0.93: QD1 LEU 12 + HG2 GLN 72 OK 71 100 - 71 - ~9881=17, 2.1/9880=14...(22) QG2 ILE 11 + HG2 GLN 72 OK 36 100 - 36 - 8050=5, 9868/1.8=4...(15) QG2 VAL 102 + HG2 GLN 72 OK 34 99 - 35 - 4.0/2303=6, 9868/1.8=4...(11) QD2 LEU 17 + HG2 GLN 72 OK 27 100 - 27 - 9868/1.8=3, 10215/3.0=2...(11) QD1 LEU 17 + HG2 GLN 72 OK 22 98 - 23 - 9868/1.8=3, ~9868=2...(9) QG2 VAL 25 - HG2 GLN 72 OK 22 100 - 22 - ~8950=3, 2.1/8951=3...(9) QG1 VAL 6 - HG2 GLN 72 OK 17 100 - 17 - 9868/1.8=2, ~9868=1...(7) QG2 VAL 6 - HG2 GLN 72 OK 16 99 - 17 - 9868/1.8=2, ~9868=1...(7) QG1 VAL 103 - HG2 GLN 96 OK 17 56 - 30 - ~10728=8, ~11264=6...(8) QD1 LEU 12 - HG2 GLN 86 OK 16 75 - 22 - 2.1/9880=3, 8775=2...(8) QD1 LEU 12 - HG2 GLN 96 OK 15 70 - 21 - 2.1/9880=3, ~8777=2...(9) QG2 VAL 102 - HG2 GLN 96 OK 13 68 - 19 - 10215=2, 2891/1.8=2...(7) QD1 LEU 51 - HG2 GLN 72 OK 11 99 - 11 - 9868/1.8=1, 9870/3.5=1 QD1 LEU 109 - HG2 GLN 72 OK 11 100 - 11 - 10741/3.5=3, 9868/1.8=1 QG1 VAL 103 - HG2 GLN 72 OK 11 88 - 12 - 3.9/2311=3, 9868/1.8=1, ~10831=1 QG2 ILE 11 - HG2 GLN 86 poor 8 75 - 10 - 8050=1, 8055/3.0=1 HD2 LYS 98 - HG2 GLN 72 lone 7 93 - 8 - HB2 LYS 84 - HG2 GLN 72 lone 7 99 - 7 - QD2 LEU 17 - HG2 GLN 86 lone 7 74 - 9 - QG2 ILE 11 - HG2 GLN 96 lone 6 70 - 8 - 8055/3.0=1, 8050=1 QD1 LEU 17 - HG2 GLN 86 lone 5 71 - 8 - QD2 LEU 17 - HG2 GLN 96 lone 5 69 - 7 - HG LEU 15 - HG2 GLN 72 lone 5 100 - 5 - QG2 VAL 102 - HG2 GLN 86 lone 5 72 - 7 - QG2 VAL 25 - HG2 GLN 96 lone 5 70 - 6 - QD1 LEU 17 - HG2 GLN 96 lone 4 66 - 6 - QD1 LEU 51 - HG2 GLN 86 lone 4 72 - 6 - 1489/4.9=2 HB2 LYS 84 - HG2 GLN 86 lone 4 72 - 5 - QG2 VAL 25 - HG2 GLN 86 lone 3 75 - 4 - QD1 LEU 109 - HG2 GLN 86 lone 3 73 - 4 - 3035/4.9=1 HB2 LYS 84 - HG2 GLN 96 lone 3 67 - 4 - QD1 LEU 109 - HG2 GLN 96 lone 2 69 - 3 - QD1 LEU 51 - HG2 GLN 96 lone 2 68 - 3 - HD2 LYS 98 - HG2 GLN 96 lone 2 60 - 4 - HD2 LYS 98 - HG2 GLN 86 lone 2 64 - 3 - QG1 VAL 103 - HG2 GLN 86 lone 2 60 - 3 - HG LEU 15 - HG2 GLN 86 lone 1 73 - 2 - QG1 VAL 6 - HG2 GLN 86 lone 1 74 - 1 - HG LEU 15 - HG2 GLN 96 lone 1 69 - 2 - QG2 VAL 6 - HG2 GLN 86 lone 1 72 - 1 - QG1 VAL 6 - HG2 GLN 96 lone 1 69 - 1 - QG2 VAL 6 - HG2 GLN 96 lone 1 67 - 1 - Peak 9868 from cnoeabs.peaks (0.84, 2.63, 34.45 ppm; 4.20 A): 5 out of 14 assignments used, quality = 0.92: QD1 LEU 12 + HG3 GLN 72 OK 67 100 - 68 - 2.1/9881=25, ~9880=10...(20) QG2 VAL 102 + HG3 GLN 72 OK 35 100 - 35 - 4.0/2312=7, 10212/9881=5...(10) QG2 ILE 11 + HG3 GLN 72 OK 34 100 - 35 - 4.0/9889=6, 8050/1.8=5...(14) QD2 LEU 17 + HG3 GLN 72 OK 26 100 - 26 - 10212/9881=3...(10) QD1 LEU 17 + HG3 GLN 72 OK 21 99 - 21 - 9867/1.8=2, 4.9/2320=2...(9) QG2 VAL 25 - HG3 GLN 72 OK 21 100 - 21 - 2.1/8950=4, ~8951=2...(8) QG1 VAL 6 - HG3 GLN 72 OK 18 100 - 18 - 2.1/2314=2, 9867/1.8=2...(5) QG2 VAL 6 - HG3 GLN 72 OK 17 100 - 17 - 2.1/2314=2, 9867/1.8=1...(6) QG1 VAL 103 - HG3 GLN 72 OK 12 82 - 14 - 3.9/2320=5 QD1 LEU 109 - HG3 GLN 72 OK 11 100 - 11 - 10741/3.5=3, 9861/4.1=1 QD1 LEU 51 - HG3 GLN 72 OK 11 98 - 12 - 9870/3.5=1, 9869/3.5=1 HD2 LYS 98 - HG3 GLN 72 lone 7 88 - 8 - HB2 LYS 84 - HG3 GLN 72 lone 7 100 - 7 - HG LEU 15 - HG3 GLN 72 lone 5 100 - 5 - Peak 9871 from cnoeabs.peaks (3.85, 4.18, 58.89 ppm; 4.58 A): 4 out of 11 assignments used, quality = 0.97: HA VAL 69 + HA GLN 72 OK 71 97 - 73 - 2172/2.9=23, 7022/3.6=13...(17) HA GLN 81 + HA GLN 72 OK 62 98 - 64 - 3.0/2276=11, 6987/2.9=10...(18) HA ALA 73 + HA GLN 72 OK 48 63 - 76 - 3.6/7042=19, ~9896=13...(19) HA GLU 94 + HA GLN 72 OK 39 85 - 46 - 6987/2.9=5, 3.0/2285=5...(16) HD3 PRO 43 - HA GLN 72 OK 15 98 - 15 - 7022/3.6=3, 6987/2.9=2...(7) HB3 SER 107 - HA GLN 72 OK 14 100 - 13 - 6987/2.9=2, 9873/4.1=1...(7) HB3 SER 4 - HA GLN 72 lone 8 95 - 8 - 6987/2.9=1 HA3 GLY 32 - HA GLN 72 lone 6 97 - 6 - HA LYS 98 - HA GLN 72 lone 5 63 - 7 - 3.7/9883=2, 7034/3.6=2 HB3 SER 105 - HA GLN 72 lone 2 65 - 3 - HB2 SER 105 - HA GLN 72 lone 2 63 - 3 - Peak 9872 from cnoeabs.peaks (3.86, 2.29, 34.45 ppm; 4.33 A): 4 out of 24 assignments used, quality = 0.94: HA VAL 69 + HG2 GLN 72 OK 72 100 - 72 - 9873/1.8=14, 2172/5.1=13...(18) HA GLN 81 + HG2 GLN 72 OK 53 100 - 53 - 9873/1.8=10, 3.0/2308=7...(16) HA GLU 94 + HG2 GLN 72 OK 38 96 - 40 - 9873/1.8=7, 9876/3.5=4...(12) HA GLN 81 + HG2 GLN 86 OK 23 74 - 31 - ~10606=5, 10654/1.8=4...(9) HA GLU 94 - HG2 GLN 96 OK 20 63 - 32 - 10140/4.9=17...(6) HD3 PRO 43 - HG2 GLN 72 OK 15 100 - 15 - 9873/1.8=3, 9876/3.5=2...(7) HB3 SER 107 - HG2 GLN 72 OK 13 99 - 13 - 9873/1.8=2, 9876/3.5=2...(6) HB3 SER 4 - HG2 GLN 72 lone 7 99 - 7 - 9873/1.8=1, 9876/3.5=1 HB2 SER 107 - HG2 GLN 72 lone 7 71 - 10 - ~9873=2, 9873/1.8=1...(4) HA GLU 94 - HG2 GLN 86 lone 6 67 - 9 - 2594/5.0=1 HA3 GLY 32 - HG2 GLN 72 lone 5 88 - 6 - HA VAL 69 - HG2 GLN 86 lone 5 74 - 6 - HA VAL 69 - HG2 GLN 96 lone 4 69 - 6 - HD3 PRO 43 - HG2 GLN 86 lone 3 74 - 4 - HA GLN 81 - HG2 GLN 96 lone 2 70 - 3 - HA3 GLY 32 - HG2 GLN 96 lone 2 56 - 3 - HA3 GLY 32 - HG2 GLN 86 lone 2 60 - 3 - ~9102=1 HD3 PRO 43 - HG2 GLN 96 lone 1 70 - 2 - HB3 SER 107 - HG2 GLN 86 lone 1 72 - 2 - HB3 SER 4 - HG2 GLN 86 lone 1 73 - 1 - HB3 SER 107 - HG2 GLN 96 lone 1 68 - 1 - HB3 SER 4 - HG2 GLN 96 lone 1 68 - 1 - HB2 SER 107 - HG2 GLN 86 lone 1 46 - 1 - HB2 SER 107 - HG2 GLN 96 lone 1 43 - 1 - Peak 9873 from cnoeabs.peaks (3.86, 2.63, 34.45 ppm; 4.11 A): 6 out of 9 assignments used, quality = 0.94: HA VAL 69 + HG3 GLN 72 OK 72 100 - 72 - 8456=14, 2172/5.1=12...(19) HA GLN 81 + HG3 GLN 72 OK 54 100 - 55 - 10653=7, 9872/1.8=6...(18) HA GLU 94 + HG3 GLN 72 OK 35 98 - 37 - 9872/1.8=5, 9876/3.5=4...(9) HD3 PRO 43 + HG3 GLN 72 OK 15 100 - 14 - 9872/1.8=2, 3.0/9881=2...(7) HB3 SER 107 + HG3 GLN 72 OK 11 98 - 11 - 9872/1.8=2, 9876/3.5=2...(5) HA ILE 61 + HG3 GLN 72 OK 11 63 - 17 - 3.2/8373=3, 2.9/2318=2...(6) HB2 SER 107 - HG3 GLN 72 lone 7 79 - 9 - 9876/3.5=1, ~9872=1, 9874/3.5=1 HB3 SER 4 - HG3 GLN 72 lone 7 100 - 7 - 9876/3.5=1 HA3 GLY 32 - HG3 GLN 72 lone 5 82 - 5 - Peak 9878 from cnoeabs.peaks (0.63, 4.18, 58.89 ppm; 4.24 A): 3 out of 3 assignments used, quality = 0.90: QD2 LEU 12 + HA GLN 72 OK 82 100 - 83 - 8780=24, 9877/2.9=19...(25) QD1 LEU 83 + HA GLN 72 OK 28 81 - 35 - 8488/3.6=7, 9877/2.9=6...(11) QD1 ILE 90 + HA GLN 72 OK 23 75 - 31 - 9877/2.9=5, 2.1/9672=4...(10) Peak 9879 from cnoeabs.peaks (0.63, 1.99, 29.27 ppm; 3.44 A): 4 out of 12 assignments used, quality = 0.91: QD2 LEU 12 + HB2 GLN 72 OK 65 100 - 65 - 9881/3.0=13, 9878/3.0=12...(17) QD1 ILE 90 + HB2 GLU 94 OK 46 76 - 61 - 10115/3.0=8, 10108/3.9=5...(39) QD1 ILE 90 + HG13 ILE 90 OK 44 44 - 100 - 2.1=100 QD1 ILE 90 + HB2 GLU 54 OK 19 48 - 40 - 3574/1.8=3, 3572=2...(16) QD1 LEU 83 - HB2 GLN 72 OK 17 73 - 23 - 9878/3.0=4, 9881/3.0=4...(8) QD2 LEU 12 - HG13 ILE 90 OK 17 60 - 29 - 8075=4, 8075/3.0=3...(11) QD1 ILE 90 - HB2 GLN 72 OK 16 82 - 20 - 9878/3.0=3, 9877/4.0=3...(6) QD2 LEU 12 - HB2 GLU 94 lone 7 96 - 7 - 8075=1 QD2 LEU 12 - HB2 GLU 54 poor 7 66 - 10 - 8075=2 QD1 LEU 83 - HB2 GLU 94 lone 4 67 - 6 - QD1 LEU 83 - HG13 ILE 90 lone 3 38 - 7 - 11200/4.7=1 QD1 LEU 83 - HB2 GLU 54 lone 2 42 - 4 - Peak 9880 from cnoeabs.peaks (0.62, 2.29, 34.45 ppm; 4.02 A): 6 out of 15 assignments used, quality = 0.91: QD2 LEU 12 + HG2 GLN 72 OK 73 100 - 74 - 9881/1.8=24, 8780/4.1=13...(23) QD1 LEU 83 + HG2 GLN 72 OK 25 92 - 27 - 9881/1.8=8, 9878/4.1=5...(7) QD1 LEU 83 + HG2 GLN 86 OK 23 63 - 36 - ~10039=6, ~10566=6...(11) QD2 LEU 12 + HG2 GLN 96 OK 18 69 - 25 - 8777/3.0=3, 8076=3...(8) QD2 LEU 12 + HG2 GLN 86 OK 17 74 - 22 - 8076=2, 8076/3.0=2...(8) QD1 ILE 90 + HG2 GLN 72 OK 12 59 - 20 - 9878/4.1=4, 9877/5.1=3...(7) QD1 LEU 83 - HG2 GLN 96 poor 9 59 - 16 - 3.8/10532=2, 2.1/10567=2...(8) HB2 PRO 43 - HG2 GLN 72 lone 5 61 - 9 - 9881/1.8=2, 3.0/9872=2, ~9873=1 QD1 ILE 77 - HG2 GLN 72 lone 4 65 - 7 - 9881/1.8=1, 8476/3.0=1 QD1 ILE 77 - HG2 GLN 86 lone 1 42 - 3 - HB2 PRO 43 - HG2 GLN 86 lone 1 39 - 3 - QD1 ILE 77 - HG2 GLN 96 lone 1 39 - 3 - QD1 ILE 90 - HG2 GLN 86 lone 1 37 - 3 - QD1 ILE 90 - HG2 GLN 96 lone 1 35 - 3 - HB2 PRO 43 - HG2 GLN 96 lone 0 36 - 1 - Peak 9881 from cnoeabs.peaks (0.62, 2.63, 34.45 ppm; 4.19 A): 2 out of 4 assignments used, quality = 0.80: QD2 LEU 12 + HG3 GLN 72 OK 74 99 - 75 - 8776=20, 9880/1.8=15...(22) QD1 LEU 83 + HG3 GLN 72 OK 24 96 - 25 - 9880/1.8=5, 9878/4.1=5...(7) HB2 PRO 43 - HG3 GLN 72 lone 6 70 - 9 - 3.0/9873=2, 9880/1.8=1...(4) QD1 ILE 77 - HG3 GLN 72 lone 5 73 - 6 - 8488/7031=1, 8476/3.0=1 Peak 9882 from cnoeabs.peaks (0.29, 2.28, 29.27 ppm; 4.23 A): 3 out of 9 assignments used, quality = 0.92: QG2 VAL 76 + HB3 GLU 75 OK 62 87 - 72 - 7080/4.6=19...(23) QG2 VAL 76 + HB2 GLU 75 OK 62 86 - 72 - 7080/4.6=19...(23) QG2 VAL 76 + HB3 GLN 72 OK 48 100 - 48 - 9883/3.0=18, 10501=5...(15) QG1 VAL 21 - HB3 GLN 72 lone 8 90 - 9 - 9883/3.0=3 QG1 VAL 21 - HB3 GLU 75 lone 7 74 - 10 - 7080/4.6=4 QG1 VAL 21 - HB2 GLU 75 lone 7 73 - 10 - 7080/4.6=4 HG2 LYS 98 - HB3 GLN 72 lone 5 68 - 7 - 9883/3.0=2 HG2 LYS 98 - HB3 GLU 75 lone 1 53 - 3 - HG2 LYS 98 - HB2 GLU 75 lone 1 53 - 3 - Peak 9883 from cnoeabs.peaks (0.28, 4.18, 58.89 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.60: QG2 VAL 76 + HA GLN 72 OK 60 96 - 62 - 3.9/7068=16, 9961=13...(17) QG1 VAL 21 - HA GLN 72 poor 9 77 - 12 - 4.3/9887=2, 9882/3.0=2...(5) HG2 LYS 98 - HA GLN 72 lone 8 82 - 9 - 9903/10493=1, 3.0/9861=1 Peak 9887 from cnoeabs.peaks (8.47, 4.18, 58.89 ppm; 4.69 A): 6 out of 7 assignments used, quality = 0.91: H THR 74 + HA GLN 72 OK 72 100 - 72 - 7042=31, 7043/3.6=17...(10) H ASP 82 + HA GLN 72 OK 40 99 - 41 - 4.6/2276=8, 7004/2.9=8...(9) H ASN 78 + HA GLN 72 OK 18 93 - 19 - 7036/3.6=4, 7004/2.9=3...(5) H HIS 7 + HA GLN 72 OK 18 100 - 18 - 7004/2.9=4, 4.5/6028=3...(7) H LEU 55 + HA GLN 72 OK 12 79 - 15 - 7036/3.6=2, 7004/2.9=2...(4) H ALA 22 + HA GLN 72 OK 11 96 - 11 - 4.3/9883=3, 7004/2.9=2 H SER 9 - HA GLN 72 lone 4 70 - 6 - 7004/2.9=2, 7036/3.6=1 Peak 9888 from cnoeabs.peaks (8.48, 2.28, 29.27 ppm; 4.86 A): 4 out of 27 assignments used, quality = 0.93: H THR 74 + HB3 GLN 72 OK 59 100 - 59 - 7042/3.0=23, 7043/4.6=15...(11) H THR 74 + HB3 GLU 75 OK 52 87 - 60 - 7049/4.0=18...(16) H THR 74 + HB2 GLU 75 OK 52 87 - 60 - 7049/4.0=18...(16) H ASP 82 + HB3 GLN 72 OK 30 93 - 33 - 9887/3.0=8, 7004/4.0=7...(6) H ASP 82 - HB3 GLU 75 OK 23 77 - 29 - 10361/4.0=7, 10500/3.0=7...(8) H ASP 82 - HB2 GLU 75 OK 22 77 - 29 - 10361/4.0=7, 10500/3.0=7...(8) H ASN 78 - HB3 GLU 75 OK 17 66 - 26 - 2357/3.0=10, 10500/3.0=4...(7) H ASN 78 - HB2 GLU 75 OK 17 66 - 26 - 2357/3.0=10, 10500/3.0=4...(7) H HIS 7 - HB3 GLN 72 OK 14 100 - 14 - 7004/4.0=4, 9887/3.0=3...(5) H ASN 78 - HB3 GLN 72 OK 13 82 - 16 - 7036/4.6=4, 9887/3.0=3...(4) H LEU 55 - HB3 GLU 75 OK 12 50 - 25 - 3.6/1619=5, 2357/3.0=4...(8) H LEU 55 - HB2 GLU 75 OK 12 49 - 25 - 3.6/1619=5, 2357/3.0=4...(8) H LEU 55 - HB3 GLN 72 poor 10 63 - 15 - 9887/3.0=2, 3.6/1619=2...(4) H ALA 22 - HB3 GLN 72 lone 9 88 - 10 - 9887/3.0=2, 7004/4.0=2...(4) H ALA 22 - HB3 GLU 75 lone 6 72 - 8 - 10500/3.0=1, 4.3/9882=1 H ALA 22 - HB2 GLU 75 lone 6 72 - 8 - 10500/3.0=1, 4.3/9882=1 H HIS 7 - HB3 GLU 75 lone 5 87 - 6 - 10500/3.0=1 H HIS 7 - HB2 GLU 75 lone 5 87 - 6 - 10500/3.0=1 H SER 9 - HB3 GLN 72 lone 5 84 - 6 - 7004/4.0=2 H ILE 28 - HB3 GLN 72 lone 3 61 - 6 - 9030/4.5=1 H ASP 46 - HB3 GLU 75 lone 3 57 - 6 - 3.9/9279=1, 10500/3.0=1 H ASP 46 - HB2 GLU 75 lone 3 56 - 6 - 3.9/9279=1, 10500/3.0=1 H SER 9 - HB3 GLU 75 lone 3 68 - 4 - H SER 9 - HB2 GLU 75 lone 3 68 - 4 - H ASP 46 - HB3 GLN 72 lone 2 71 - 2 - H ILE 28 - HB3 GLU 75 lone 2 48 - 3 - H ILE 28 - HB2 GLU 75 lone 2 48 - 3 - Peak 9889 from cnoeabs.peaks (8.95, 2.63, 34.45 ppm; 5.12 A): 3 out of 4 assignments used, quality = 0.76: H ASN 71 + HG3 GLN 72 OK 56 98 - 58 - 4.7/2312=22, 9850=21...(8) H ILE 11 + HG3 GLN 72 OK 37 96 - 39 - 6990/5.1=6, 6083=5...(15) H GLY 30 + HG3 GLN 72 OK 12 96 - 12 - 6990/5.1=5, 7024/2320=1 H ALA 24 - HG3 GLN 72 lone 7 71 - 9 - 6990/5.1=3, 10846/9881=2 Peak 9892 from cnoeabs.peaks (3.55, 1.52, 17.64 ppm; 3.95 A): 2 out of 8 assignments used, quality = 0.95: HA THR 74 + QB ALA 73 OK 89 100 - 89 - 4.4=71, 3.0/2331=22...(17) HA VAL 76 + QB ALA 73 OK 57 77 - 74 - 3.2/9904=12, ~2325=12...(23) HA TRP 48 - QB ALA 73 OK 39 75 - 51 - 4.6/8478=20, 9314=11...(10) HA ILE 67 - QB ALA 73 OK 15 98 - 15 - 8463/8496=3, 9342/8501=2...(4) HD2 PRO 43 - QB ALA 73 OK 11 91 - 12 - 3.0/8494=2, 7046/3.6=2, ~7022=2 HA GLU 56 - QB ALA 73 lone 7 100 - 7 - 7046/3.6=1, 8463/8496=1 HA PRO 43 - QB ALA 73 lone 6 68 - 9 - 2.3/8494=3, ~8490=1, 7046/3.6=1 HB3 TRP 60 - QB ALA 73 lone 4 84 - 4 - Peak 9893 from cnoeabs.peaks (2.28, 1.52, 17.64 ppm; 4.65 A): 3 out of 16 assignments used, quality = 0.95: HB3 GLN 72 + QB ALA 73 OK 77 100 - 78 - 4.6/2328=18, 4.0/9896=16...(20) HG2 GLN 72 + QB ALA 73 OK 69 99 - 70 - 5.1/9896=13, ~2320=12...(16) HB3 GLU 75 + QB ALA 73 OK 34 98 - 35 - 9910/3.6=4, 7029/2.9=4...(14) HB2 GLU 75 - QB ALA 73 OK 34 98 - 35 - 9910/3.6=4, 7029/2.9=4...(14) HG2 GLN 86 - QB ALA 73 OK 23 100 - 23 - 2311/2.9=2, 8580/2.1=2...(11) HB2 GLN 86 - QB ALA 73 OK 22 94 - 23 - ~2326=3, 1.8/10669=2...(12) HG3 GLU 54 - QB ALA 73 OK 14 90 - 15 - 1652/3.6=3, 7029/2.9=1...(4) HG2 GLU 101 - QB ALA 73 OK 13 100 - 13 - 2870/9896=2, 7030/2.9=1...(4) HG3 GLU 101 - QB ALA 73 OK 13 100 - 13 - 2870/9896=2, 7030/2.9=2...(4) HG2 GLN 96 - QB ALA 73 OK 10 94 - 11 - ~2325=2, 2311/2.9=1, 8580/2.1=1 HG3 GLU 94 - QB ALA 73 poor 9 77 - 12 - ~2292=2, ~7028=2...(5) HG2 GLN 49 - QB ALA 73 lone 8 96 - 9 - ~9363=2, 7030/2.9=1 HB3 GLN 49 - QB ALA 73 lone 6 71 - 8 - ~8317=1 HB2 GLN 19 - QB ALA 73 lone 5 91 - 5 - HG2 GLN 89 - QB ALA 73 lone 4 63 - 6 - HB2 ASP 26 - QB ALA 73 lone 4 61 - 6 - 3.0/11275=1 Peak 9896 from cnoeabs.peaks (7.77, 1.52, 17.64 ppm; 4.45 A): 3 out of 3 assignments used, quality = 0.88: H GLN 72 + QB ALA 73 OK 77 100 - 77 - 7026/2.9=23, 9857=21...(15) H VAL 102 + QB ALA 73 OK 31 100 - 31 - 7026/2.9=9, 3.0/10494=5...(8) HD22 ASN 71 + QB ALA 73 OK 23 90 - 26 - 4.4/10486=11, 5.7/9898=7...(4) Peak 9897 from cnoeabs.peaks (8.17, 1.52, 17.64 ppm; 4.97 A): 3 out of 7 assignments used, quality = 0.93: H LEU 70 + QB ALA 73 OK 87 100 - 87 - 3.0/2327=36, 4.4/8496=34...(14) H VAL 29 + QB ALA 73 OK 31 91 - 34 - 4.6/9898=5, 9067/2327=5...(11) H PHE 79 + QB ALA 73 OK 26 97 - 27 - 7135/4.4=5, 4.6/2331=3...(11) H PHE 10 - QB ALA 73 OK 25 100 - 25 - 2230/8496=4, 2194/2327=3...(10) HE3 TRP 42 - QB ALA 73 OK 11 99 - 11 - 2230/8496=3, 2194/2327=2 H VAL 6 - QB ALA 73 poor 9 73 - 12 - 4.5/2331=2, 4.6/10494=1 H HIS 111 - QB ALA 73 lone 4 59 - 7 - 4.6/2328=2, 4.7/10669=1 Peak 9898 from cnoeabs.peaks (8.93, 1.52, 17.64 ppm; 5.51 A): 3 out of 4 assignments used, quality = 0.95: H ASN 71 + QB ALA 73 OK 88 96 - 92 - 3.6/2327=36, 4.9/8496=36...(15) H GLY 30 + QB ALA 73 OK 39 98 - 40 - 7024/2.9=7, 4.6/9897=5...(13) H ALA 24 + QB ALA 73 OK 36 100 - 36 - 10810=7, 7024/2.9=5...(9) H LEU 15 - QB ALA 73 OK 20 73 - 27 - 4.2/8090=10, 4.2/9906=4...(6) Peak 9899 from cnoeabs.peaks (1.97, 1.52, 17.64 ppm; 4.98 A): 3 out of 18 assignments used, quality = 0.97: HB3 LEU 70 + QB ALA 73 OK 77 90 - 86 - 3.1/8496=43, 2.9/2327=36...(12) HB2 GLN 72 + QB ALA 73 OK 72 91 - 80 - 4.6/2328=20, 4.0/9896=18...(16) HB VAL 69 + QB ALA 73 OK 59 100 - 59 - 2.1/8449=15, 4.4/9897=12...(15) HB ILE 90 - QB ALA 73 OK 23 96 - 24 - 7028/2.9=3, 2219/8496=2...(11) HG13 ILE 90 - QB ALA 73 OK 20 95 - 21 - ~9486=2, 3.2/8493=2...(10) HB2 GLN 27 - QB ALA 73 OK 16 100 - 16 - 4.5/8478=4, 9819/8496=3...(4) HB3 GLN 27 - QB ALA 73 OK 16 100 - 16 - 4.5/8478=4, 9819/8496=3...(4) HB2 GLU 94 - QB ALA 73 OK 16 99 - 16 - 2292/2.9=3, ~7022=3, ~9486=2 HB2 GLU 54 - QB ALA 73 OK 16 97 - 16 - ~9486=2, 4.6/2331=2...(5) HB3 GLU 101 - QB ALA 73 OK 15 87 - 17 - 4.1/9896=7, 2856/9896=1...(4) HB VAL 6 - QB ALA 73 OK 12 88 - 13 - 4.5/2331=2, 7028/2.9=2...(5) HB2 LYS 31 - QB ALA 73 lone 7 99 - 7 - 2233/8496=1 HB3 GLN 19 - QB ALA 73 lone 6 99 - 6 - HB3 GLN 89 - QB ALA 73 lone 6 95 - 6 - HG2 PRO 100 - QB ALA 73 lone 5 99 - 5 - HG3 PRO 100 - QB ALA 73 lone 5 99 - 5 - HB3 GLU 63 - QB ALA 73 lone 5 81 - 6 - HB3 PRO 100 - QB ALA 73 lone 4 87 - 5 - Peak 9903 from cnoeabs.peaks (0.29, 3.81, 55.20 ppm; 3.94 A): 3 out of 3 assignments used, quality = 0.86: QG2 VAL 76 + HA ALA 73 OK 76 100 - 76 - 2.1/2399=15, 3.9/2325=15...(22) HG2 LYS 98 + HA ALA 73 OK 22 59 - 37 - 1.8/8491=6, 9904/2.1=5...(13) QG1 VAL 21 + HA ALA 73 OK 22 94 - 23 - 9904/2.1=4, 2.1/8871=3...(8) Peak 9904 from cnoeabs.peaks (0.28, 1.52, 17.64 ppm; 4.97 A): 3 out of 3 assignments used, quality = 0.93: QG2 VAL 76 + QB ALA 73 OK 85 99 - 87 - 9903/2.1=29, ~2399=14...(25) HG2 LYS 98 + QB ALA 73 OK 33 75 - 44 - 9903/2.1=9, 1.8/8495=7...(13) QG1 VAL 21 + QB ALA 73 OK 24 84 - 29 - 9903/2.1=8, ~8871=4...(8) Peak 9905 from cnoeabs.peaks (0.95, 3.81, 55.20 ppm; 4.24 A): 3 out of 7 assignments used, quality = 0.96: QG1 VAL 76 + HA ALA 73 OK 81 100 - 82 - 2.1/9903=25, 3.9/2325=18...(21) QG2 THR 74 + HA ALA 73 OK 57 97 - 59 - 7048/3.6=13, ~8499=8...(16) HG3 LYS 52 + HA ALA 73 OK 55 99 - 56 - 9906/2.1=8, 2.9/8491=6...(19) QG1 VAL 14 - HA ALA 73 OK 34 100 - 34 - ~8090=7, 2.1/8491=6...(10) HB2 LEU 15 - HA ALA 73 OK 17 99 - 17 - 9906/2.1=2, 3.1/8830=2...(5) QG1 VAL 25 - HA ALA 73 OK 16 82 - 20 - 8953=4, 8944/2.1=2...(6) HG13 ILE 28 - HA ALA 73 OK 16 100 - 16 - 9906/2.1=2, 3.2/8912=2...(5) Peak 9906 from cnoeabs.peaks (0.95, 1.52, 17.64 ppm; 4.28 A): 3 out of 7 assignments used, quality = 0.97: QG1 VAL 76 + QB ALA 73 OK 78 100 - 78 - 2.1/9904=17, ~9903=16...(21) HG3 LYS 52 + QB ALA 73 OK 62 99 - 63 - 9414/8496=11...(20) QG2 THR 74 + QB ALA 73 OK 59 97 - 61 - 4.0/2331=20, 3.2/9892=13...(15) QG1 VAL 14 - QB ALA 73 OK 33 100 - 33 - 2.1/8090=11, 9905/2.1=4...(9) HB2 LEU 15 - QB ALA 73 OK 20 99 - 20 - 9905/2.1=2, 4.0/9898=2...(6) HG13 ILE 28 - QB ALA 73 OK 19 100 - 19 - 3.2/8493=2, 9905/2.1=2...(8) QG1 VAL 25 - QB ALA 73 OK 18 82 - 21 - 8953/2.1=3, 8944=3...(5) Peak 9907 from cnoeabs.peaks (-0.34, 3.54, 66.69 ppm; 4.06 A): 2 out of 2 assignments used, quality = 0.77: QG2 ILE 77 + HA THR 74 OK 54 95 - 57 - 9909/3.2=9, 9979=8...(17) QG2 ILE 77 + HA VAL 76 OK 51 75 - 67 - 2438/3.6=13, 9909/3.2=11...(19) Peak 9909 from cnoeabs.peaks (-0.34, 0.96, 21.66 ppm; 4.64 A): 3 out of 3 assignments used, quality = 0.88: QG2 ILE 77 + QG1 VAL 76 OK 66 85 - 78 - 9907/3.2=17, 9972/2.1=15...(22) QG2 ILE 77 + QG2 THR 74 OK 55 97 - 57 - 9907/3.2=18, 3.2/9983=7...(15) QG2 ILE 77 + QG1 VAL 14 OK 20 49 - 40 - 2442/2.1=8, 3.2/9983=5...(12) Peak 9911 from cnoeabs.peaks (2.27, 4.23, 68.56 ppm; 5.21 A): 3 out of 16 assignments used, quality = 0.95: HB3 GLU 75 + HB THR 74 OK 74 100 - 74 - 4.0/2344=21, ~9925=12...(16) HB2 GLU 75 + HB THR 74 OK 74 100 - 74 - 4.0/2344=21, ~9925=12...(16) HG3 GLU 54 + HB THR 74 OK 29 99 - 29 - 1.8/9929=5, 1652/4.0=4...(13) HB3 GLN 72 - HB THR 74 OK 26 100 - 26 - 4.6/8486=11, 9910/4.0=5...(6) HG2 GLN 72 - HB THR 74 OK 14 88 - 16 - 9910/4.0=4, 2311/8486=2...(5) HB3 GLN 49 - HB THR 74 OK 10 91 - 11 - 4.3/6581=2, 4.5/11069=2 HG2 GLN 86 - HB THR 74 OK 10 97 - 11 - 3352/4.4=1, 9910/4.0=1 HG2 GLU 101 - HB THR 74 OK 10 99 - 10 - 3.0/9929=2, 2622/4.4=1 HG3 GLU 101 - HB THR 74 OK 10 98 - 10 - 3.0/9929=2, 2622/4.4=1 HB2 GLN 86 - HB THR 74 lone 10 100 - 10 - 4.0/2344=1, 9910/4.0=1 HG2 GLN 89 - HB THR 74 poor 10 85 - 11 - 3.5/11069=3, ~8482=1, ~9915=1 HG2 GLN 49 - HB THR 74 poor 10 82 - 12 - ~9378=2, 3.5/11069=2...(4) HG3 GLU 94 - HB THR 74 lone 9 94 - 9 - 2622/4.4=4 HG3 GLN 89 - HB THR 74 poor 7 68 - 11 - 3.5/11069=3, ~8482=1, ~9915=1 HG2 GLN 96 - HB THR 74 lone 7 100 - 7 - HB2 GLN 19 - HB THR 74 lone 4 99 - 4 - Peak 9912 from cnoeabs.peaks (2.27, 0.96, 21.66 ppm; 4.35 A): 4 out of 48 assignments used, quality = 0.97: HB2 GLU 75 + QG1 VAL 76 OK 60 90 - 67 - 3.0/9938=12, 9882/2.1=11...(17) HB3 GLU 75 + QG1 VAL 76 OK 60 90 - 67 - 3.0/9938=12, 9882/2.1=12...(17) HB2 GLU 75 + QG2 THR 74 OK 59 100 - 59 - 3.0/9925=15, 3.0/9948=12...(13) HB3 GLU 75 + QG2 THR 74 OK 59 100 - 59 - 3.0/9925=15, 3.0/9948=12...(13) HB3 GLN 72 - QG1 VAL 76 OK 37 87 - 43 - ~9883=13, 9882/2.1=9...(12) HG2 GLN 96 - QG1 VAL 76 OK 31 90 - 34 - 9963/2.1=4, 10501/2.1=3...(17) HG3 GLU 54 - QG2 THR 74 OK 25 100 - 25 - 3.9/8339=4, 1.8/9949=3...(8) HB2 GLN 86 - QG1 VAL 76 OK 19 90 - 21 - 9963/2.1=3, 10501/2.1=2...(9) HG2 GLN 72 - QG1 VAL 76 OK 18 69 - 26 - ~9882=5, 10501/2.1=3...(11) HG2 GLN 89 - QG1 VAL 76 OK 17 77 - 22 - 9963/2.1=2, ~9963=2...(9) HB3 GLN 72 - QG2 THR 74 OK 17 99 - 17 - 9888/4.0=3, 9911/2.1=2...(5) HG2 GLN 86 - QG1 VAL 76 OK 17 81 - 21 - ~9963=2, 10501/2.1=2...(8) HG3 GLN 89 - QG1 VAL 76 OK 14 62 - 22 - 9963/2.1=2, ~9963=2...(7) HG3 GLU 54 - QG1 VAL 76 OK 12 89 - 14 - 3.9/8339=2, 1.8/9949=1...(5) HG2 GLN 72 - QG2 THR 74 OK 11 82 - 13 - 9910/4.0=3, ~9911=1...(4) HG2 GLN 86 - QG2 THR 74 lone 9 94 - 9 - HB2 GLN 86 - QG2 THR 74 lone 9 100 - 9 - HB3 GLN 49 - QG2 THR 74 lone 9 95 - 9 - 4.5/9378=2 HG2 GLN 89 - QG2 THR 74 lone 9 91 - 9 - 3.5/8482=2, ~11069=1, 3.5/9915=1 HG3 GLU 94 - QG2 THR 74 lone 9 97 - 9 - 2622/4.2=3 HG2 GLU 101 - QG2 THR 74 lone 9 96 - 9 - 10950/9948=2, ~9929=1 HG3 GLU 101 - QG2 THR 74 lone 8 96 - 9 - 10950/9948=2, ~9929=1 HG2 GLN 49 - QG2 THR 74 lone 7 75 - 10 - 3.5/9378=2 HB2 GLU 75 - QG1 VAL 14 poor 7 54 - 13 - 3.0/9938=3, 4.6/7081=2...(5) HB3 GLU 75 - QG1 VAL 14 poor 7 53 - 13 - 3.0/9938=3, 4.6/7081=2...(5) HG2 GLN 96 - QG2 THR 74 lone 7 100 - 7 - HG2 GLU 101 - QG1 VAL 76 lone 7 84 - 8 - 10950/9948=2 HG3 GLN 89 - QG2 THR 74 lone 7 75 - 9 - 3.5/8482=2, ~11069=1, 3.5/9915=1 HG3 GLU 101 - QG1 VAL 76 lone 7 83 - 8 - 10950/9948=2 HB3 GLN 49 - QG1 VAL 76 lone 6 82 - 8 - 4.5/9378=1 HG3 GLU 94 - QG1 VAL 76 lone 6 85 - 7 - HB2 GLN 19 - QG1 VAL 76 lone 4 90 - 5 - HG2 GLN 49 - QG1 VAL 76 lone 4 62 - 6 - 3.5/9378=1 HB2 GLN 19 - QG2 THR 74 lone 3 100 - 3 - HG3 GLU 54 - QG1 VAL 14 lone 3 53 - 6 - 3.9/8339=2 HB3 GLN 72 - QG1 VAL 14 lone 2 51 - 5 - HB3 GLN 49 - QG1 VAL 14 lone 2 47 - 4 - HG2 GLN 96 - QG1 VAL 14 lone 2 54 - 3 - HB2 GLN 86 - QG1 VAL 14 lone 2 54 - 3 - HG2 GLN 86 - QG1 VAL 14 lone 1 46 - 3 - HG2 GLN 72 - QG1 VAL 14 lone 1 38 - 4 - HG3 GLU 94 - QG1 VAL 14 lone 1 49 - 3 - HG2 GLU 101 - QG1 VAL 14 lone 1 48 - 3 - HG3 GLU 101 - QG1 VAL 14 lone 1 48 - 3 - HG2 GLN 89 - QG1 VAL 14 lone 1 44 - 2 - HG2 GLN 49 - QG1 VAL 14 lone 1 34 - 3 - HB2 GLN 19 - QG1 VAL 14 lone 1 53 - 1 - HG3 GLN 89 - QG1 VAL 14 lone 1 34 - 2 - Peak 9914 from cnoeabs.peaks (6.70, 3.54, 66.69 ppm; 3.88 A): 2 out of 6 assignments used, quality = 0.83: HD1 TRP 48 + HA THR 74 OK 78 100 - 78 - 8478/4.4=20, 2.6/8502=19...(19) HD1 TRP 48 + HA VAL 76 OK 22 84 - 26 - 2.6/8502=6, ~9919=4...(8) HE22 GLN 27 - HA THR 74 lone 9 99 - 8 - 8478/4.4=3, 9913/3.0=2 HE21 GLN 89 - HA THR 74 lone 5 68 - 7 - 9913/3.0=2, 11069/3.0=1 HE21 GLN 89 - HA VAL 76 lone 5 50 - 10 - ~9915=1, 8482/3.2=1 HE22 GLN 27 - HA VAL 76 lone 2 82 - 2 - Peak 9915 from cnoeabs.peaks (7.45, 0.94, 21.61 ppm; 3.37 A): 0 out of 12 assignments used, low quality = 0.36: HZ3 TRP 16 - QG1 VAL 76 OK 25 99 - 26 - 2.5/8839=5, 10880/3.2=5...(10) HZ2 TRP 16 - QG1 VAL 76 OK 15 93 - 16 - 2.5/10784=3, 4.3/8840=3...(6) HZ3 TRP 16 - QG2 THR 74 poor 9 87 - 10 - 2.5/8839=3, 8840=2, 10880/3.2=2 H VAL 25 - QG1 VAL 76 lone 7 100 - 7 - 8884/8500=1 HE22 GLN 89 - QG1 VAL 76 lone 7 92 - 7 - 1.7/8482=2 H GLY 97 - QG1 VAL 76 lone 6 84 - 7 - 7231/3.9=2, 4.6/2412=1 HZ2 TRP 16 - QG2 THR 74 lone 5 80 - 6 - 4.3/8840=2, 5.0/8839=1 H VAL 25 - QG2 THR 74 lone 5 90 - 5 - 6308=1, 6303/2.1=1 HZ2 TRP 60 - QG1 VAL 76 lone 4 99 - 4 - HE22 GLN 89 - QG2 THR 74 lone 4 78 - 4 - 1.7/8482=1 HZ2 TRP 60 - QG2 THR 74 lone 2 87 - 2 - H GLY 97 - QG2 THR 74 lone 1 70 - 2 - Peak 9916 from cnoeabs.peaks (7.31, 0.94, 21.61 ppm; 3.43 A): 7 out of 26 assignments used, quality = 0.90: QD PHE 99 + QG1 VAL 76 OK 48 99 - 48 - 10168/2.1=10, ~10503=6...(16) QE PHE 79 + QG1 VAL 76 OK 32 100 - 33 - 2.2/8483=5, ~10837=4...(10) QE PHE 104 + QG1 VAL 76 OK 32 100 - 33 - 2.2/9918=8, ~10863=6...(8) HZ2 TRP 48 + QG2 THR 74 OK 30 88 - 34 - 2.8/9919=11, ~11068=8...(8) HE3 TRP 80 + QG1 VAL 76 OK 17 99 - 17 - 4.3/9918=3, ~10783=3...(7) HZ2 TRP 48 + QG1 VAL 76 OK 15 99 - 15 - 2.8/9919=6, ~8502=2...(5) HZ PHE 10 + QG1 VAL 76 OK 11 99 - 11 - ~11255=2, ~10793=1...(5) HZ3 TRP 42 - QG1 VAL 76 lone 9 85 - 10 - ~10505=2, ~11255=1, 10502/2.1=1 QD PHE 99 - QG2 THR 74 lone 7 87 - 8 - QE PHE 79 - QG2 THR 74 lone 7 90 - 8 - 2.2/8483=2, ~9920=1 HE3 TRP 48 - QG1 VAL 76 poor 7 59 - 12 - 5.3/9919=3, 2.5/10985=2 H ASN 20 - QG1 VAL 76 lone 7 100 - 7 - 8115/2.1=1, 10502/2.1=1 HE3 TRP 48 - QG2 THR 74 poor 7 48 - 14 - 5.3/9919=6, 5.1/8482=3...(4) HH2 TRP 42 - QG1 VAL 76 lone 6 68 - 9 - ~11257=2, 10502/2.1=1 HE3 TRP 60 - QG1 VAL 76 lone 5 99 - 5 - HE22 GLN 86 - QG1 VAL 76 lone 4 59 - 8 - 1.7/8482=1, 7517/2.1=1, ~7509=1 QE PHE 104 - QG2 THR 74 lone 4 90 - 4 - 2.2/9918=1 HE3 TRP 80 - QG2 THR 74 lone 4 87 - 4 - 5.9/10001=1 HE22 GLN 81 - QG1 VAL 76 lone 4 90 - 4 - HZ PHE 10 - QG2 THR 74 lone 3 88 - 3 - HE3 TRP 60 - QG2 THR 74 lone 2 87 - 3 - H ASN 20 - QG2 THR 74 lone 2 90 - 2 - HH2 TRP 42 - QG2 THR 74 lone 2 55 - 3 - HE22 GLN 86 - QG2 THR 74 lone 2 48 - 3 - HZ3 TRP 42 - QG2 THR 74 lone 2 72 - 2 - HE22 GLN 81 - QG2 THR 74 lone 1 76 - 2 - Peak 9918 from cnoeabs.peaks (6.86, 0.94, 21.61 ppm; 4.07 A): 0 out of 14 assignments used, low quality = 0.44: HZ PHE 104 - QG1 VAL 76 OK 30 100 - 30 - 10863/2.1=13, 2.2/9916=5...(8) HH2 TRP 80 - QG1 VAL 76 OK 20 98 - 21 - 10504/2.1=7, ~10783=5...(5) HD1 TRP 42 - QG1 VAL 76 poor 8 65 - 12 - 10714/2.1=4, 10713/3.2=3 H TRP 60 - QG1 VAL 76 lone 6 96 - 6 - 10504/2.1=2 HZ PHE 41 - QG1 VAL 76 lone 4 73 - 6 - 2.2/10985=1, 10504/2.1=1 QD PHE 41 - QG1 VAL 76 lone 4 61 - 7 - 10504/2.1=2, 2.2/10985=1 HZ PHE 104 - QG2 THR 74 lone 4 90 - 5 - H ASP 65 - QG1 VAL 76 lone 4 94 - 4 - 10504/2.1=2 H TRP 60 - QG2 THR 74 lone 3 83 - 4 - HH2 TRP 80 - QG2 THR 74 lone 3 85 - 3 - HD1 TRP 42 - QG2 THR 74 lone 2 53 - 4 - 10713/3.2=1 QD PHE 41 - QG2 THR 74 lone 2 50 - 3 - H ASP 65 - QG2 THR 74 lone 1 81 - 2 - HZ PHE 41 - QG2 THR 74 lone 1 60 - 2 - Peak 9919 from cnoeabs.peaks (9.50, 0.94, 21.61 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.85: HE1 TRP 48 + QG2 THR 74 OK 75 90 - 84 - 8657/4.0=30, 8502/3.2=25...(15) HE1 TRP 48 + QG1 VAL 76 OK 41 100 - 41 - 8502/3.2=8, 9347=5...(16) Peak 9920 from cnoeabs.peaks (7.69, 3.52, 66.60 ppm; 4.31 A): 7 out of 12 assignments used, quality = 0.92: QD PHE 79 + HA VAL 76 OK 69 100 - 69 - 2.4/2398=14, 2.4/2501=13...(19) HE3 TRP 16 + HA VAL 76 OK 37 99 - 38 - 2.5/10880=11, 8839/3.2=8...(9) QD PHE 79 + HA THR 74 OK 25 84 - 30 - 2.4/2501=5, 2.4/2510=5...(7) H LYS 84 + HA VAL 76 OK 19 75 - 26 - 3.6/2398=3, 11256/3.2=3...(10) H LEU 51 + HA VAL 76 OK 15 100 - 15 - 8483/3.2=2, 4.6/9950=2...(4) HE3 TRP 16 + HA THR 74 OK 15 82 - 18 - 2.5/10880=4, 8839/3.2=4...(5) H LYS 84 + HA THR 74 OK 11 56 - 20 - 3.6/2398=3, 4.5/7057=2...(9) H VAL 69 - HA VAL 76 lone 10 100 - 10 - 11256/3.2=1, 4.7/2396=1 H LEU 51 - HA THR 74 poor 9 83 - 11 - 6615/3.0=2, 8483/3.2=2...(4) H VAL 69 - HA THR 74 lone 7 83 - 8 - 4.7/2396=2 H TYR 39 - HA VAL 76 lone 4 90 - 4 - H TYR 39 - HA THR 74 lone 3 70 - 4 - Peak 9921 from cnoeabs.peaks (7.31, 3.52, 66.60 ppm; 4.27 A): 4 out of 26 assignments used, quality = 0.94: QD PHE 99 + HA VAL 76 OK 60 99 - 60 - 2.2/9922=15...(15) HZ2 TRP 48 + HA THR 74 OK 52 82 - 64 - ~8657=16, 2.8/8502=15...(12) QE PHE 79 + HA VAL 76 OK 51 100 - 51 - 2.2/9920=11, 4.4/2398=9...(12) QE PHE 104 + HA VAL 76 OK 37 100 - 38 - ~10863=8, ~11121=6...(9) HE3 TRP 80 - HA VAL 76 OK 25 99 - 26 - 5.9/7152=7, ~10783=5...(7) HZ2 TRP 48 - HA VAL 76 OK 24 99 - 24 - 2.8/8502=5, ~9919=5...(8) HZ PHE 10 - HA VAL 76 OK 16 99 - 17 - 3.8/9922=3, ~11255=2...(7) QE PHE 79 - HA THR 74 OK 16 83 - 19 - 2.2/9920=4, 4.4/2501=4...(6) HZ3 TRP 42 - HA VAL 76 OK 15 85 - 18 - 2.5/2396=3, 6.6/10713=3...(7) HE3 TRP 48 - HA THR 74 OK 11 43 - 26 - 5.1/9914=9, 5.3/8502=9...(5) HH2 TRP 42 - HA VAL 76 OK 11 68 - 16 - ~11257=3, 6.6/10713=3...(4) QD PHE 99 - HA THR 74 OK 10 81 - 13 - 2.2/9922=2, 10168/2393=1 HE3 TRP 48 - HA VAL 76 OK 10 59 - 17 - 2.5/9923=3, 5.3/8502=3...(6) H ASN 20 - HA VAL 76 lone 8 100 - 8 - 8115/3.0=2, 10502/3.2=2 HE22 GLN 86 - HA VAL 76 poor 6 59 - 11 - 7517/3.0=2, ~7509=1, 4.6/2392=1 HE3 TRP 80 - HA THR 74 lone 6 81 - 7 - 5.9/7152=3 HE22 GLN 81 - HA VAL 76 lone 5 90 - 6 - 1.7/9922=1 HE3 TRP 60 - HA VAL 76 lone 5 99 - 5 - QE PHE 104 - HA THR 74 lone 4 84 - 5 - HZ3 TRP 42 - HA THR 74 lone 4 66 - 6 - 2.5/2396=1 HZ PHE 10 - HA THR 74 lone 4 82 - 4 - 3.8/9922=1 HH2 TRP 42 - HA THR 74 lone 4 50 - 7 - HE3 TRP 60 - HA THR 74 lone 3 80 - 4 - H ASN 20 - HA THR 74 lone 2 84 - 3 - HE22 GLN 86 - HA THR 74 lone 2 43 - 5 - HE22 GLN 81 - HA THR 74 lone 1 70 - 2 - Peak 9922 from cnoeabs.peaks (7.04, 3.52, 66.60 ppm; 3.98 A): 4 out of 16 assignments used, quality = 0.73: QE PHE 99 + HA VAL 76 OK 57 99 - 58 - 10503/3.2=10, 2.2/9923=9...(18) QD PHE 10 + HA VAL 76 OK 19 100 - 19 - 10503/3.2=4, 8722/3.2=2...(7) HE22 GLN 72 + HA VAL 76 OK 12 88 - 14 - 1.7/9923=4, 10503/3.2=3...(5) HH2 TRP 48 + HA THR 74 OK 10 43 - 24 - 5.0/8502=8, 6.6/9914=5...(7) HH2 TRP 48 - HA VAL 76 poor 9 59 - 15 - 2.4/9923=3, 5.0/8502=3...(6) QE PHE 99 - HA THR 74 lone 8 80 - 10 - 2.2/9923=1, 10503/2393=1 H LYS 58 - HA VAL 76 lone 7 82 - 8 - 4.5/9923=3, 10503/3.2=1, 9560=1 QD PHE 10 - HA THR 74 lone 6 83 - 7 - 8722/3.2=1 HE21 GLN 81 - HA VAL 76 lone 4 98 - 4 - HD21 ASN 68 - HA VAL 76 lone 4 95 - 4 - H LYS 58 - HA THR 74 lone 4 63 - 6 - 4.5/9923=2, 9560=1 QE PHE 40 - HA VAL 76 lone 3 81 - 4 - QE PHE 40 - HA THR 74 lone 3 61 - 5 - HE22 GLN 72 - HA THR 74 lone 3 68 - 4 - HD21 ASN 68 - HA THR 74 lone 2 75 - 2 - HE21 GLN 81 - HA THR 74 lone 1 80 - 2 - Peak 9923 from cnoeabs.peaks (6.96, 3.52, 66.60 ppm; 3.92 A): 6 out of 20 assignments used, quality = 0.73: HZ PHE 99 + HA VAL 76 OK 38 81 - 47 - 2.2/9922=13, 10855/3.2=7...(12) H ALA 57 + HA VAL 76 OK 21 94 - 23 - 6734=4, 6730/4.8=4...(8) HE21 GLN 72 + HA VAL 76 OK 14 100 - 14 - 10984/3.2=3, 1.7/9922=3...(5) HZ3 TRP 48 + HA VAL 76 OK 14 91 - 15 - 10985/3.2=2, 5.9/8502=2...(6) HZ3 TRP 48 + HA THR 74 OK 14 71 - 19 - 5.9/8502=6, 6.6/9914=4...(6) H ALA 57 + HA THR 74 OK 13 74 - 17 - 6734=3, 6731/3.0=2...(5) H LEU 17 - HA VAL 76 lone 5 61 - 9 - 10985/3.2=2, 10984/3.2=2...(4) HZ PHE 99 - HA THR 74 lone 5 61 - 9 - 2.2/9922=2 QE PHE 41 - HA VAL 76 lone 5 100 - 5 - H ILE 61 - HA VAL 76 lone 4 98 - 4 - HE21 GLN 72 - HA THR 74 lone 4 84 - 4 - HD22 ASN 108 - HA VAL 76 lone 3 100 - 3 - H ILE 61 - HA THR 74 lone 3 80 - 3 - HD2 HIS 7 - HA VAL 76 lone 2 100 - 2 - HE22 GLN 19 - HA VAL 76 lone 2 87 - 2 - QE PHE 41 - HA THR 74 lone 2 83 - 2 - H LEU 17 - HA THR 74 lone 1 45 - 3 - HD22 ASN 108 - HA THR 74 lone 1 83 - 1 - HD2 HIS 7 - HA THR 74 lone 1 84 - 1 - HE22 GLN 19 - HA THR 74 lone 1 67 - 1 - Peak 9924 from cnoeabs.peaks (8.89, 3.52, 66.60 ppm; 4.82 A): 3 out of 10 assignments used, quality = 0.82: H TRP 80 + HA VAL 76 OK 68 99 - 69 - 7152=22, 10003/3.2=13...(14) H TRP 80 + HA THR 74 OK 28 80 - 35 - 7152=9, 4.7/2501=4...(9) H LEU 15 + HA VAL 76 OK 21 100 - 21 - 4.2/9950=5, 4.2/2394=4...(6) H LEU 15 - HA THR 74 poor 9 84 - 10 - 4.2/9950=2, 6150/3.2=2...(4) H SER 105 - HA VAL 76 lone 7 79 - 8 - 9965/3.2=1, 3.9/2397=1 H ALA 24 - HA THR 74 lone 6 63 - 10 - 10810/4.4=3, 6298/3.0=1 H ALA 24 - HA VAL 76 lone 6 82 - 7 - ~8505=2 H GLU 101 - HA VAL 76 lone 3 59 - 6 - 9965/3.2=2 H SER 105 - HA THR 74 lone 2 60 - 4 - H GLU 101 - HA THR 74 lone 1 43 - 3 - Peak 9925 from cnoeabs.peaks (4.05, 0.96, 21.66 ppm; 3.65 A): 3 out of 12 assignments used, quality = 0.85: HA GLU 75 + QG2 THR 74 OK 62 100 - 62 - 9938=19, 3.0/2349=10...(18) HA GLU 75 + QG1 VAL 76 OK 50 90 - 56 - 9938=16, 3.6/2412=9...(18) HA GLU 54 + QG2 THR 74 OK 19 99 - 19 - 8339=5, 7060/4.2=4...(7) HA GLU 54 - QG1 VAL 76 lone 7 87 - 8 - 8339=2 HA GLU 75 - QG1 VAL 14 poor 7 54 - 13 - 9938=4, 3.6/7081=2...(5) HA GLU 54 - QG1 VAL 14 lone 3 51 - 7 - 8564/4.0=2, 8339=2 HB THR 8 - QG2 THR 74 lone 3 71 - 4 - HA ALA 93 - QG1 VAL 76 lone 2 50 - 4 - ~10094=1, 2581/3.9=1 HB THR 8 - QG1 VAL 76 lone 1 59 - 2 - HA ALA 93 - QG2 THR 74 lone 1 61 - 1 - HB THR 8 - QG1 VAL 14 lone 1 32 - 2 - HA ALA 93 - QG1 VAL 14 lone 0 26 - 1 - Peak 9926 from cnoeabs.peaks (2.91, 0.96, 21.66 ppm; 4.47 A): 8 out of 39 assignments used, quality = 0.89: HB3 ASN 78 + QG2 THR 74 OK 57 99 - 58 - 3.5/8473=17, 3.5/8515=16...(11) HB2 ASN 71 + QG2 THR 74 OK 27 73 - 37 - 3.0/9854=16, ~2339=15, ~2254=9 HB3 ASN 78 + QG1 VAL 76 OK 24 87 - 28 - 9991=5, 1.8/9990=5...(8) HB2 PHE 104 + QG1 VAL 14 OK 16 45 - 37 - ~8085=17, ~8818=9...(6) HE2 LYS 52 + QG1 VAL 76 OK 16 60 - 26 - 3.0/10930=5, 3.8/10929=4...(10) HB3 PHE 104 + QG1 VAL 14 OK 16 43 - 37 - ~8085=17, ~8818=9...(6) HD3 ARG 66 + QG1 VAL 76 OK 14 88 - 16 - 9727/3.2=1, 2.8/10930=1...(6) HE2 LYS 52 + QG1 VAL 14 OK 13 33 - 38 - 3.0/1566=5, 3.0/1555=5...(18) HB2 PHE 104 - QG1 VAL 76 poor 9 78 - 12 - 5.8/9918=5, 4.4/9916=3 HB3 PHE 104 - QG1 VAL 76 poor 9 76 - 12 - 5.8/9918=5, 4.4/9916=3 HB2 ASN 85 - QG2 THR 74 lone 9 98 - 10 - 7131/8473=2, 7125/8515=2, 9991=2 HB3 ASP 82 - QG2 THR 74 poor 9 82 - 11 - 4.3/7059=2, 10376/4.2=2...(4) HE2 LYS 52 - QG2 THR 74 poor 8 73 - 11 - 3.0/10930=1, 3.8/10929=1 HD3 ARG 66 - QG2 THR 74 lone 7 99 - 7 - 9727/3.2=1 HD3 ARG 66 - QG1 VAL 14 poor 7 52 - 13 - 2087/4.0=4, 2084/2.1=1 HE3 LYS 88 - QG1 VAL 76 poor 7 65 - 10 - ~9957=1, 10089/2.1=1...(6) HB3 ASN 78 - QG1 VAL 14 poor 6 51 - 12 - 9991=2, 3.5/8473=2...(5) HE2 LYS 88 - QG1 VAL 76 poor 6 59 - 10 - ~9957=1, 10089/2.1=1...(5) HB2 ASN 85 - QG1 VAL 76 lone 6 85 - 7 - 3316/3.9=1, 9991=1 HB3 ASP 82 - QG1 VAL 76 lone 5 69 - 7 - 4.3/7059=2 HB2 PHE 104 - QG2 THR 74 lone 4 92 - 4 - HE3 LYS 88 - QG2 THR 74 lone 4 79 - 5 - HB3 PHE 104 - QG2 THR 74 lone 4 90 - 4 - HE2 LYS 88 - QG2 THR 74 lone 3 71 - 4 - HB2 ASN 71 - QG1 VAL 76 lone 3 60 - 5 - 3.0/9854=4 HE2 LYS 31 - QG2 THR 74 lone 2 81 - 3 - HE3 LYS 31 - QG2 THR 74 lone 2 81 - 3 - HE2 LYS 31 - QG1 VAL 76 lone 2 67 - 3 - HE3 LYS 31 - QG1 VAL 76 lone 2 67 - 3 - HB2 ASN 85 - QG1 VAL 14 lone 1 50 - 3 - HE2 LYS 31 - QG1 VAL 14 lone 1 37 - 3 - HE3 LYS 31 - QG1 VAL 14 lone 1 37 - 3 - HB3 ASP 82 - QG1 VAL 14 lone 1 38 - 3 - HE3 LYS 88 - QG1 VAL 14 lone 1 36 - 3 - HB2 ASN 71 - QG1 VAL 14 lone 1 33 - 3 - 3.0/9854=1 HE2 LYS 88 - QG1 VAL 14 lone 1 32 - 3 - HB3 HIS 111 - QG2 THR 74 lone 1 68 - 1 - HB3 HIS 111 - QG1 VAL 76 lone 1 55 - 1 - HB3 HIS 111 - QG1 VAL 14 lone 0 30 - 1 - Peak 9927 from cnoeabs.peaks (2.59, 0.96, 21.66 ppm; 4.62 A): 3 out of 18 assignments used, quality = 0.87: HG3 GLU 75 + QG2 THR 74 OK 66 100 - 67 - 7064/4.2=20, 9948=18...(12) HG3 GLU 75 + QG1 VAL 76 OK 58 89 - 65 - 2389/3.9=18, 9948=17...(15) HG3 GLN 72 + QG1 VAL 76 OK 11 48 - 24 - ~9882=5, ~10501=3...(9) HE2 LYS 13 - QG1 VAL 76 lone 8 90 - 9 - 7.1/8805=2, 8802/10710=1...(4) HG3 GLU 75 - QG1 VAL 14 poor 7 53 - 14 - 9948=3, 3.8/9938=2...(5) HG3 GLN 72 - QG2 THR 74 poor 6 59 - 10 - 9853/9854=2, ~9911=2 HE2 LYS 13 - QG1 VAL 14 poor 6 54 - 11 - 7.1/8805=3, 8802/10312=2 HE2 LYS 13 - QG2 THR 74 lone 5 100 - 5 - HB2 ASP 46 - QG1 VAL 14 poor 5 51 - 10 - ~8813=5, 1327/4.0=4 HB3 GLN 81 - QG2 THR 74 lone 5 68 - 7 - ~9929=2, 4.6/2345=2, 1.8/9930=1 HB2 ASP 46 - QG2 THR 74 lone 4 99 - 4 - 7064/4.2=1 HB3 ASP 53 - QG2 THR 74 lone 3 75 - 5 - 4.0/6665=1, 7064/4.2=1 HB3 ASP 53 - QG1 VAL 76 lone 3 62 - 5 - 4.0/6665=2 HB3 GLN 81 - QG1 VAL 76 lone 3 55 - 5 - HB2 ASP 46 - QG1 VAL 76 lone 2 87 - 2 - HB3 ASP 53 - QG1 VAL 14 lone 1 34 - 3 - 4.0/6665=2 HG3 GLN 72 - QG1 VAL 14 lone 1 25 - 3 - 9881/8074=1 HB3 GLN 81 - QG1 VAL 14 lone 1 30 - 2 - Peak 9929 from cnoeabs.peaks (2.37, 4.23, 68.56 ppm; 5.41 A): 6 out of 10 assignments used, quality = 0.83: HG2 GLU 75 + HB THR 74 OK 61 100 - 61 - 4.9/2344=18, ~9948=14...(11) HG2 GLU 54 + HB THR 74 OK 22 91 - 25 - 2376/4.4=5, 1.8/9911=4...(8) HG2 GLU 56 + HB THR 74 OK 17 95 - 18 - 9515/2.1=5, 1727/3.0=2...(7) HG2 GLN 50 + HB THR 74 OK 14 88 - 15 - 10414=3, 1.8/10415=3...(5) HB2 GLU 101 + HB THR 74 OK 12 98 - 12 - 7063/4.4=2, 4.1/7276=2...(6) HB2 GLN 81 + HB THR 74 OK 11 99 - 12 - 4.6/2340=4, 7063/4.4=2...(4) HB3 LEU 17 - HB THR 74 lone 9 100 - 9 - 9930/2.1=1, 4.6/8486=1 HB2 PHE 41 - HB THR 74 lone 7 96 - 8 - 3.0/2339=2 HG3 GLN 19 - HB THR 74 lone 4 84 - 5 - HB2 PRO 100 - HB THR 74 lone 4 100 - 4 - Peak 9930 from cnoeabs.peaks (2.37, 0.96, 21.66 ppm; 4.63 A): 7 out of 30 assignments used, quality = 0.93: HG2 GLU 75 + QG2 THR 74 OK 58 100 - 58 - 1.8/9948=16, 3.8/9925=13...(10) HG2 GLU 75 + QG1 VAL 76 OK 52 90 - 58 - 1.8/9948=15, 3.8/9938=11...(13) HB3 LEU 17 + QG1 VAL 76 OK 28 88 - 32 - ~10211=5, 460/2.1=3...(14) HG2 GLU 54 + QG2 THR 74 OK 23 85 - 27 - 3.9/8339=5, 2376/4.2=4...(9) HG2 GLU 56 + QG1 VAL 76 OK 22 85 - 26 - 9515=6, 1729/2.1=3...(12) HG2 GLU 56 + QG2 THR 74 OK 17 98 - 17 - 9515=4, 9929/2.1=3...(5) HG2 GLU 54 + QG1 VAL 76 OK 10 72 - 15 - 2382/3.9=2, 3.9/8339=2...(6) HB2 GLN 81 - QG2 THR 74 lone 9 96 - 10 - 9929/2.1=2, 7063/4.2=2 HB3 LEU 17 - QG2 THR 74 lone 8 99 - 8 - 9929/2.1=2 HB2 GLU 101 - QG2 THR 74 lone 8 95 - 9 - 9929/2.1=2, 7063/4.2=2 HG2 GLN 50 - QG2 THR 74 lone 8 93 - 8 - 9929/2.1=2, ~10415=2, ~1411=1 HG2 GLU 75 - QG1 VAL 14 poor 7 54 - 13 - 1.8/9948=3, 3.8/9938=2...(5) HB2 PHE 41 - QG1 VAL 76 lone 6 86 - 7 - 2.5/9918=1, ~10504=1 HB2 PHE 41 - QG2 THR 74 lone 6 98 - 6 - 9929/2.1=1 HB3 LEU 17 - QG1 VAL 14 poor 6 52 - 11 - ~8091=2, ~10303=2...(4) HG2 GLU 56 - QG1 VAL 14 lone 5 50 - 10 - 1726/4.0=3, 9515=3, ~8091=1 HB2 GLN 81 - QG1 VAL 76 lone 5 84 - 6 - HB2 GLU 101 - QG1 VAL 76 lone 4 82 - 5 - HG3 GLN 19 - QG2 THR 74 lone 3 90 - 4 - HB2 PRO 100 - QG2 THR 74 lone 3 100 - 3 - HG3 GLN 19 - QG1 VAL 76 lone 3 76 - 4 - HG2 GLN 50 - QG1 VAL 76 lone 3 80 - 3 - HB2 PRO 100 - QG1 VAL 76 lone 3 90 - 3 - HG2 GLU 54 - QG1 VAL 14 lone 2 40 - 6 - 3.9/8339=2 HB2 PRO 100 - QG1 VAL 14 lone 2 54 - 3 - HB2 GLN 81 - QG1 VAL 14 lone 1 48 - 3 - HB2 GLU 101 - QG1 VAL 14 lone 1 47 - 3 - HG2 GLN 50 - QG1 VAL 14 lone 1 45 - 2 - HB2 PHE 41 - QG1 VAL 14 lone 1 50 - 2 - HG3 GLN 19 - QG1 VAL 14 lone 1 43 - 1 - Peak 9938 from cnoeabs.peaks (0.96, 4.05, 59.39 ppm; 3.61 A): 3 out of 8 assignments used, quality = 0.84: QG2 THR 74 + HA GLU 75 OK 61 100 - 61 - 9925=19, 2349/3.0=10...(17) QG1 VAL 76 + HA GLU 75 OK 52 93 - 56 - 9925=15, 2412/3.6=10...(18) QG1 VAL 14 + HA GLU 75 OK 12 98 - 12 - 9925=2, 7081/3.6=2...(5) QG1 VAL 25 - HA GLU 75 poor 10 96 - 10 - 9948/3.8=1, 9949/3.8=1 HG13 ILE 28 - HA GLU 75 lone 9 100 - 9 - 7059/3.0=1 HG3 LYS 52 - HA GLU 75 lone 8 92 - 9 - 7081/3.6=2, 7059/3.0=1 HB2 LEU 15 - HA GLU 75 lone 6 100 - 5 - QG2 THR 37 - HA GLU 75 lone 5 63 - 8 - 8264/3.8=1 Peak 9939 from cnoeabs.peaks (3.54, 4.05, 59.39 ppm; 5.00 A): 2 out of 7 assignments used, quality = 0.98: HA VAL 76 + HA GLU 75 OK 94 94 - 100 - 4.8=100 HA THR 74 + HA GLU 75 OK 72 100 - 73 - 3.2/9925=17, ~2344=12...(17) HA GLU 56 - HA GLU 75 OK 23 100 - 22 - 3.6/6730=8, 1707/3.8=3...(7) HD2 PRO 43 - HA GLU 75 OK 12 99 - 12 - 7078/3.6=4, 7057/3.0=2 HA PRO 43 - HA GLU 75 lone 8 88 - 9 - 7078/3.6=3, 11283/10497=1 HA ILE 67 - HA GLU 75 lone 4 85 - 5 - HB3 TRP 60 - HA GLU 75 lone 1 61 - 2 - Peak 9940 from cnoeabs.peaks (3.53, 2.27, 29.55 ppm; 5.17 A): 5 out of 35 assignments used, quality = 1.00: HA VAL 76 + HB2 GLU 75 OK 84 100 - 84 - ~2389=15, 4.8/2352=10...(26) HA VAL 76 + HB3 GLU 75 OK 84 100 - 84 - ~2389=15, 4.8/2352=10...(26) HA THR 74 + HB2 GLU 75 OK 71 93 - 77 - 9939/3.0=11, ~9925=9...(24) HA THR 74 + HB3 GLU 75 OK 71 93 - 77 - 9939/3.0=11, ~9925=9...(25) HA VAL 76 + HB3 GLN 72 OK 51 87 - 59 - ~9883=15, ~7068=11...(20) HA THR 74 - HB3 GLN 72 OK 36 77 - 47 - ~7042=14, ~9887=9...(11) HA VAL 76 - HB2 GLN 86 OK 28 84 - 33 - 3.0/9963=3, 2392/1.8=3...(17) HA GLU 56 - HB2 GLU 75 OK 19 93 - 21 - 9939/3.0=4, 1707/3.0=3...(8) HA GLU 56 - HB3 GLU 75 OK 19 93 - 21 - 9939/3.0=4, 1707/3.0=3...(8) HD2 PRO 43 - HB3 GLN 72 OK 14 87 - 15 - ~9873=2, 1.8/2293=2...(7) HD2 PRO 43 - HB2 GLU 75 OK 12 100 - 11 - 7078/4.6=4, 9939/3.0=2 HD2 PRO 43 - HB3 GLU 75 OK 12 100 - 11 - 7078/4.6=4, 9939/3.0=2 HA THR 74 - HB2 GLN 86 poor 10 74 - 13 - 4.4/9893=2, 3.0/9910=1 HA PRO 43 - HB2 GLU 75 lone 8 99 - 8 - 7078/4.6=2, 9939/3.0=1 HA PRO 43 - HB3 GLU 75 lone 8 98 - 8 - 7078/4.6=2, 9939/3.0=1 HA PRO 43 - HB3 GLN 72 lone 7 84 - 9 - ~9881=2, 3.6/2293=1, 2.3/8476=1 HA GLU 56 - HB2 GLN 86 lone 7 74 - 9 - 1706/1.8=1 HA VAL 76 - HB2 GLN 19 lone 6 79 - 7 - HD2 PRO 43 - HB2 GLN 86 lone 5 85 - 6 - ~10039=1 HA ILE 67 - HB2 GLN 86 lone 5 47 - 10 - ~3328=1, ~2110=1...(4) HA PRO 43 - HB2 GLN 86 lone 5 81 - 6 - ~10039=2, 1218/4.0=1 HA GLU 56 - HB3 GLN 72 lone 4 77 - 5 - 3.6/2300=1 HA THR 74 - HB2 GLN 19 lone 4 69 - 5 - HA GLU 56 - HB2 GLN 19 lone 3 69 - 5 - HA ILE 67 - HB2 GLU 75 lone 2 63 - 4 - HA ILE 67 - HB3 GLU 75 lone 2 63 - 4 - HB2 SER 38 - HB2 GLU 75 lone 2 61 - 3 - HB2 SER 38 - HB3 GLU 75 lone 2 61 - 3 - HD2 PRO 43 - HB2 GLN 19 lone 2 79 - 2 - HA PRO 43 - HB2 GLN 19 lone 2 76 - 2 - HB2 SER 38 - HB2 GLN 86 lone 2 46 - 4 - HA ILE 67 - HB2 GLN 19 lone 2 43 - 4 - HB2 SER 38 - HB3 GLN 72 lone 1 48 - 3 - HA ILE 67 - HB3 GLN 72 lone 1 49 - 2 - HB2 SER 38 - HB2 GLN 19 lone 1 42 - 2 - Peak 9942 from cnoeabs.peaks (4.18, 2.37, 36.10 ppm; 4.07 A): 4 out of 10 assignments used, quality = 0.81: HA GLN 72 + HG2 GLU 75 OK 65 100 - 66 - 9943/1.8=26, 10922=15...(16) HA ALA 57 + HG2 GLU 75 OK 22 95 - 23 - 9943/1.8=8, 3.0/6737=4...(7) HA GLN 72 + HG2 GLU 54 OK 18 79 - 23 - 10922=5, 9673/3.0=2...(5) HA ALA 57 + HG2 GLU 54 OK 14 71 - 20 - ~8357=4, 9673/3.0=4...(6) HA ALA 62 - HG2 GLU 75 lone 8 100 - 8 - 9943/1.8=3, 7068/5.0=1 HB THR 5 - HG2 GLU 75 lone 7 100 - 7 - 9943/1.8=3, 7068/5.0=1 HA HIS 59 - HG2 GLU 75 lone 3 85 - 4 - 9943/1.8=1 HA ALA 62 - HG2 GLU 54 lone 2 80 - 3 - HB THR 5 - HG2 GLU 54 lone 1 79 - 2 - HA HIS 59 - HG2 GLU 54 lone 1 62 - 1 - Peak 9943 from cnoeabs.peaks (4.18, 2.59, 36.10 ppm; 3.84 A): 2 out of 5 assignments used, quality = 0.68: HA GLN 72 + HG3 GLU 75 OK 61 100 - 61 - 10923=18, 9942/1.8=16...(18) HA ALA 57 + HG3 GLU 75 OK 19 98 - 20 - 9942/1.8=5, 7068/5.0=3...(7) HA ALA 62 - HG3 GLU 75 lone 7 100 - 6 - 9942/1.8=2, 7068/5.0=1 HB THR 5 - HG3 GLU 75 lone 6 99 - 6 - 9942/1.8=2, 7068/5.0=1 HA HIS 59 - HG3 GLU 75 lone 2 79 - 3 - Peak 9945 from cnoeabs.peaks (7.03, 2.59, 36.10 ppm; 4.63 A): 5 out of 7 assignments used, quality = 0.63: HE22 GLN 72 + HG3 GLU 75 OK 26 75 - 35 - 5.4/9943=14, 9946/1.8=7...(9) QE PHE 99 + HG3 GLU 75 OK 22 93 - 23 - 9946/1.8=6, 10499/3.0=3...(9) HE21 GLN 81 + HG3 GLU 75 OK 16 100 - 16 - 9946/1.8=4, 4.6/2387=2...(7) QE PHE 40 + HG3 GLU 75 OK 14 65 - 21 - ~10764=4, 9946/1.8=4...(8) H LYS 58 + HG3 GLU 75 OK 13 93 - 14 - 3.6/9943=7, 9946/1.8=3 QD PHE 10 - HG3 GLU 75 lone 6 98 - 7 - 9946/1.8=2 HD21 ASN 68 - HG3 GLU 75 lone 3 85 - 3 - Peak 9946 from cnoeabs.peaks (7.04, 2.37, 36.10 ppm; 3.82 A): 6 out of 16 assignments used, quality = 0.67: QE PHE 40 + HG2 GLU 54 OK 27 57 - 47 - 2.2/10764=10, ~8337=8...(14) HE22 GLN 72 + HG2 GLU 75 OK 21 88 - 24 - 9945/1.8=7, 5.4/9942=6...(8) QE PHE 99 + HG2 GLU 75 OK 18 99 - 19 - 9945/1.8=6, 10499/3.0=2...(7) HE21 GLN 81 + HG2 GLU 75 OK 14 98 - 14 - 9945/1.8=4, 3.5/10601=2...(4) QE PHE 40 + HG2 GLU 75 OK 11 81 - 14 - 9945/1.8=4, 2.2/10764=3...(6) H LYS 58 + HG2 GLU 75 OK 10 82 - 12 - 3.6/9942=4, 9945/1.8=3 QE PHE 99 - HG2 GLU 54 poor 10 76 - 13 - 10918/1.8=2, ~10729=1...(7) HE22 GLN 72 - HG2 GLU 54 poor 10 64 - 15 - 7017/1.8=3, 5.4/9942=2...(8) QD PHE 10 - HG2 GLU 75 lone 5 100 - 5 - 9945/1.8=2 QD PHE 10 - HG2 GLU 54 lone 4 79 - 5 - 4.5/8748=1 H LYS 58 - HG2 GLU 54 lone 4 59 - 7 - 3.6/9942=2, 4.5/6737=2 HE21 GLN 81 - HG2 GLU 54 lone 3 75 - 5 - HD21 ASN 68 - HG2 GLU 75 lone 2 95 - 2 - HH2 TRP 48 - HG2 GLU 54 lone 2 40 - 4 - HD21 ASN 68 - HG2 GLU 54 lone 1 71 - 2 - HH2 TRP 48 - HG2 GLU 75 lone 1 59 - 1 - Peak 9948 from cnoeabs.peaks (0.95, 2.59, 36.10 ppm; 4.23 A): 4 out of 7 assignments used, quality = 0.85: QG2 THR 74 + HG3 GLU 75 OK 58 99 - 59 - 4.2/7064=17, 9927=13...(12) QG1 VAL 76 + HG3 GLU 75 OK 56 99 - 57 - 3.9/2389=15, 9927=11...(15) QG1 VAL 14 + HG3 GLU 75 OK 11 100 - 11 - 7081/5.0=2, 9938/3.8=2...(4) QG1 VAL 25 + HG3 GLU 75 OK 11 88 - 12 - 9949/1.8=2, 9938/3.8=2 HG3 LYS 52 - HG3 GLU 75 lone 9 98 - 9 - 4.8/6672=2, 7081/5.0=2...(4) HG13 ILE 28 - HG3 GLU 75 lone 7 100 - 7 - 9938/3.8=2, 9949/1.8=1 HB2 LEU 15 - HG3 GLU 75 lone 6 100 - 6 - 9938/3.8=1 Peak 9949 from cnoeabs.peaks (0.96, 2.37, 36.10 ppm; 3.58 A): 5 out of 16 assignments used, quality = 0.79: QG2 THR 74 + HG2 GLU 75 OK 40 100 - 40 - 9948/1.8=10, 9925/3.8=8...(9) QG1 VAL 76 + HG2 GLU 75 OK 36 88 - 41 - 9948/1.8=9, 9938/3.8=7...(15) QG2 THR 37 + HG2 GLU 54 OK 26 50 - 52 - 8264=16, 9188/1.8=12...(7) QG1 VAL 25 + HG2 GLU 54 OK 15 76 - 19 - ~8344=3, 8339/3.9=3...(7) QG2 THR 74 + HG2 GLU 54 OK 13 80 - 16 - 8339/3.9=3, 4.2/2376=3...(6) QG1 VAL 25 - HG2 GLU 75 lone 9 99 - 9 - 9948/1.8=2, 9938/3.8=1 QG1 VAL 14 - HG2 GLU 75 lone 7 96 - 8 - 9948/1.8=2, 9938/3.8=2 HG13 ILE 28 - HG2 GLU 54 lone 7 77 - 9 - 8339/3.9=2 QG2 THR 37 - HG2 GLU 75 lone 6 71 - 8 - 8264=2 QG1 VAL 76 - HG2 GLU 54 lone 6 64 - 9 - 3.9/2382=1, 8339/3.9=1 HG13 ILE 28 - HG2 GLU 75 lone 6 99 - 6 - 9948/1.8=1, 9938/3.8=1 HG3 LYS 52 - HG2 GLU 75 lone 5 87 - 6 - 9948/1.8=2, 7081/5.0=1 HB2 LEU 15 - HG2 GLU 75 lone 4 100 - 4 - HB2 LEU 15 - HG2 GLU 54 lone 4 78 - 4 - HG3 LYS 52 - HG2 GLU 54 lone 3 63 - 4 - QG1 VAL 14 - HG2 GLU 54 lone 2 72 - 3 - 8339/3.9=1 Peak 9950 from cnoeabs.peaks (0.48, 3.52, 66.60 ppm; 4.57 A): 4 out of 10 assignments used, quality = 0.96: HG12 ILE 77 + HA VAL 76 OK 65 94 - 69 - 2446/3.6=14, 3.1/9907=12...(16) QG2 VAL 14 + HA VAL 76 OK 60 92 - 66 - 10854/3.2=19...(17) HG12 ILE 77 + HA THR 74 OK 43 74 - 58 - 3.1/9907=12, 2.1/8497=8...(17) HB2 LYS 52 + HA VAL 76 OK 43 99 - 44 - 9951/3.0=6, 7097/3.6=4...(18) QD2 LEU 51 - HA VAL 76 OK 31 100 - 31 - 7097/3.6=4, 10911/3.2=4...(9) HG3 LYS 98 - HA VAL 76 OK 25 100 - 25 - ~8505=6, 9955/3.2=4...(7) QG2 VAL 14 - HA THR 74 OK 21 72 - 29 - 8090/4.4=7, 8815/3.0=4...(9) HB2 LYS 52 - HA THR 74 OK 20 82 - 25 - 8495/4.4=8, ~7048=2...(6) QD2 LEU 51 - HA THR 74 OK 19 83 - 23 - 8495/4.4=7, 10423/9914=4...(6) HG3 LYS 98 - HA THR 74 lone 8 83 - 10 - 8495/4.4=5 Peak 9951 from cnoeabs.peaks (0.50, 1.85, 31.40 ppm; 4.16 A): 3 out of 5 assignments used, quality = 0.94: QG2 VAL 14 + HB VAL 76 OK 70 100 - 70 - 10854/2.1=23, 8091=19...(19) HG12 ILE 77 + HB VAL 76 OK 66 100 - 66 - 9974/2.1=11, 2446/4.4=10...(20) HB2 LYS 52 + HB VAL 76 OK 38 88 - 43 - 9955/2.1=5, 2.9/2404=5...(20) QD2 LEU 51 - HB VAL 76 OK 24 93 - 26 - 10911/2.1=4, 9955/2.1=4...(8) HG3 LYS 98 - HB VAL 76 OK 24 91 - 26 - ~8505=7, 9955/2.1=5...(8) Peak 9952 from cnoeabs.peaks (0.63, 1.85, 31.40 ppm; 3.81 A): 2 out of 3 assignments used, quality = 0.81: QD2 LEU 12 + HB VAL 76 OK 77 100 - 77 - 8072/2.1=33, 8074/2.1=13...(22) QD1 LEU 83 + HB VAL 76 OK 21 87 - 24 - 8504/2.1=6, 2.1/10566=4...(8) QD1 ILE 90 - HB VAL 76 lone 5 68 - 7 - 8504/2.1=2 Peak 9953 from cnoeabs.peaks (0.82, 1.85, 31.40 ppm; 4.11 A): 4 out of 16 assignments used, quality = 0.94: QD1 LEU 12 + HB VAL 76 OK 70 88 - 80 - 2.1/9952=29, ~8072=22...(18) QG2 VAL 102 + HB VAL 76 OK 57 96 - 60 - 10211/2.1=21, ~8505=19...(14) QD2 LEU 17 + HB VAL 76 OK 33 92 - 36 - 10211/2.1=9...(15) HG2 LYS 52 + HB VAL 76 OK 31 77 - 40 - 1.8/2404=6, 10929/2.1=6...(17) QD1 LEU 17 - HB VAL 76 OK 29 98 - 30 - ~10211=6, 476=4...(13) QG2 VAL 25 - HB VAL 76 OK 17 87 - 20 - ~8947=2, 8071/2.1=2...(7) HG LEU 15 - HB VAL 76 OK 16 94 - 17 - 476=2, 390/2.1=2, ~398=2...(7) HB2 LYS 84 - HB VAL 76 OK 15 96 - 15 - 3.0/2399=4, 1.8/9957=2...(4) QD1 LEU 51 - HB VAL 76 OK 14 70 - 21 - 2.1/9951=4, ~10911=3...(7) QG2 ILE 11 - HB VAL 76 OK 14 81 - 18 - 8055=3, 4.3/6104=3...(5) QG2 ILE 23 - HB VAL 76 OK 13 92 - 14 - 8141/2.1=4, 10929/2.1=2 QD1 LEU 109 - HB VAL 76 OK 12 94 - 13 - 3042/4.4=3, 2.1/9957=2...(4) QD2 LEU 36 - HB VAL 76 poor 10 71 - 13 - 10929/2.1=2, 8248/2.1=2...(5) QD1 ILE 67 - HB VAL 76 lone 7 90 - 8 - 10929/2.1=1 QG2 VAL 6 - HB VAL 76 lone 2 96 - 2 - QG1 VAL 6 - HB VAL 76 lone 2 92 - 2 - Peak 9955 from cnoeabs.peaks (0.49, 0.29, 21.33 ppm; 3.17 A): 5 out of 10 assignments used, quality = 0.92: QG2 VAL 14 + QG2 VAL 76 OK 58 99 - 59 - 10854=24, 8091/2.1=9...(16) HG12 ILE 77 + QG2 VAL 76 OK 53 99 - 53 - 2.1/9976=9, 3.1/9972=6...(20) HB2 LYS 52 + QG2 VAL 76 OK 28 93 - 30 - 9951/2.1=3, 2.9/2410=3...(11) HG3 LYS 98 + QG2 VAL 76 OK 26 95 - 27 - 1.8/8505=9, 8527/8505=3...(7) HB2 LYS 52 + QD2 LEU 55 OK 23 54 - 43 - 10430/2.1=6, ~10431=4...(14) QD2 LEU 51 - QG2 VAL 76 OK 21 96 - 22 - 10911/2.1=3, 9951/2.1=2...(5) HG12 ILE 77 - QD2 LEU 55 OK 17 61 - 28 - 2.1/9976=5, 9974=3...(10) QD2 LEU 51 - QD2 LEU 55 OK 16 57 - 29 - 8324/2.1=6, 2.1/8071=4...(10) QG2 VAL 14 - QD2 LEU 55 poor 8 60 - 14 - 10852/2.1=2, 8815/4.5=2 HG3 LYS 98 - QD2 LEU 55 poor 6 55 - 11 - 1.8/8505=2 Peak 9956 from cnoeabs.peaks (0.60, 0.94, 21.61 ppm; 3.47 A): 4 out of 10 assignments used, quality = 0.91: QD2 LEU 12 + QG1 VAL 76 OK 59 84 - 70 - 8072/2.1=25, 9952/2.1=16...(22) QD1 ILE 77 + QG1 VAL 76 OK 57 96 - 60 - 9976/2.1=11, 9977=9...(19) QD1 ILE 77 + QG2 THR 74 OK 31 83 - 38 - 8507/3.2=6, 3.2/9909=5...(14) QD1 LEU 83 + QG1 VAL 76 OK 24 100 - 24 - 9952/2.1=4, 7099/4.2=3...(7) HB2 PRO 43 - QG1 VAL 76 OK 17 94 - 18 - 7099/4.2=3, 8497/3.2=2...(6) QD2 LEU 12 - QG2 THR 74 OK 13 70 - 19 - 9908/4.0=4, 8074=4...(4) QD2 LEU 83 - QG1 VAL 76 OK 12 59 - 21 - ~9952=4, ~8504=3...(7) HB2 PRO 43 - QG2 THR 74 OK 12 81 - 15 - 8497/3.2=2, 9908/4.0=2...(4) QD1 LEU 83 - QG2 THR 74 OK 12 90 - 13 - 9908/4.0=3, 8497/3.2=2...(4) QD2 LEU 83 - QG2 THR 74 lone 5 48 - 9 - 10589/4.2=2, 8497/3.2=2...(4) Peak 9957 from cnoeabs.peaks (1.54, 1.85, 31.40 ppm; 4.26 A): 3 out of 14 assignments used, quality = 0.98: HG LEU 12 + HB VAL 76 OK 83 99 - 84 - 2.1/9952=31, ~8072=23...(22) QB ALA 73 + HB VAL 76 OK 74 98 - 76 - 2.1/2399=17, 9904/2.1=16...(18) HG13 ILE 77 + HB VAL 76 OK 45 65 - 69 - 1.8/9951=12, 4.9/2405=10...(18) HB3 LEU 83 - HB VAL 76 OK 24 92 - 26 - 3.1/9952=7, 3.1/10566=4...(9) HD3 LYS 88 - HB VAL 76 OK 23 96 - 24 - 3.0/10086=3, 10088=2...(10) HD2 LYS 88 - HB VAL 76 OK 23 96 - 24 - 3.0/10086=3, 10088=2...(10) HB3 LYS 84 - HB VAL 76 OK 18 93 - 19 - 3.0/2399=4, 9958/2.1=2...(7) HB3 LEU 109 - HB VAL 76 OK 17 94 - 19 - 3018/4.4=4, 4.2/2405=2...(5) HG LEU 109 - HB VAL 76 OK 17 100 - 17 - 223/9952=2, 3026/4.4=2...(5) HG LEU 36 - HB VAL 76 OK 14 79 - 17 - ~10930=2, ~8248=2...(7) HB3 LYS 58 - HB VAL 76 lone 5 96 - 5 - HG3 ARG 44 - HB VAL 76 lone 2 70 - 2 - HG2 ARG 44 - HB VAL 76 lone 2 65 - 2 - QB ALA 62 - HB VAL 76 lone 1 59 - 2 - Peak 9958 from cnoeabs.peaks (1.52, 0.29, 21.33 ppm; 4.19 A): 2 out of 18 assignments used, quality = 0.96: QB ALA 73 + QG2 VAL 76 OK 80 100 - 81 - 2.1/9903=24, 9904=18...(23) HG LEU 12 + QG2 VAL 76 OK 79 100 - 79 - 2.1/8072=36, ~9952=19...(19) HB3 LEU 83 - QG2 VAL 76 OK 22 73 - 30 - 3.1/8504=5, 4.0/11257=5...(11) HB3 LYS 84 - QG2 VAL 76 OK 21 100 - 21 - 3.0/9960=3, 4.0/11256=2...(9) HB3 LYS 58 - QD2 LEU 55 OK 19 44 - 43 - ~1668=4, ~1677=4...(20) HG LEU 109 - QG2 VAL 76 OK 18 99 - 18 - 223/8072=2, 3026/4.2=2...(5) HD3 LYS 88 - QG2 VAL 76 OK 18 100 - 18 - 3467/4.2=2, 9957/2.1=2...(6) HD2 LYS 88 - QG2 VAL 76 OK 18 100 - 18 - 3467/4.2=2, 9957/2.1=2...(6) HB3 LEU 109 - QG2 VAL 76 OK 15 77 - 20 - 3018/4.2=3, 4.0/10505=2...(5) HG LEU 12 - QD2 LEU 55 OK 14 63 - 22 - 2.1/8072=6, 2.1/8071=3...(5) QB ALA 73 - QD2 LEU 55 poor 9 63 - 14 - 8493/3.1=2, 2.1/9960=1 HD3 LYS 88 - QD2 LEU 55 poor 7 63 - 12 - 3.7/8150=1, ~11010=1...(4) HD2 LYS 88 - QD2 LEU 55 poor 7 63 - 12 - 3.7/8150=1, ~11010=1...(4) HB3 LYS 58 - QG2 VAL 76 lone 6 81 - 7 - 3.7/10503=1 HG LEU 109 - QD2 LEU 55 lone 5 60 - 8 - HB3 LEU 83 - QD2 LEU 55 poor 4 39 - 11 - 4.0/11257=1 HB3 LYS 84 - QD2 LEU 55 lone 4 62 - 6 - HB3 LEU 109 - QD2 LEU 55 lone 3 41 - 8 - Peak 9959 from cnoeabs.peaks (3.80, 0.94, 21.61 ppm; 4.17 A): 3 out of 22 assignments used, quality = 0.96: HA ALA 73 + QG1 VAL 76 OK 79 98 - 81 - 9903/2.1=24, 2325/3.9=17...(21) HB2 PHE 79 + QG1 VAL 76 OK 61 99 - 61 - 2501/3.2=11, 2399/2.1=9...(14) HA ALA 73 + QG2 THR 74 OK 50 85 - 59 - 3.6/7048=12, 9905=10...(16) HA TRP 80 - QG1 VAL 76 OK 40 82 - 49 - 11103/2.1=9, 2.9/10001=7...(14) HB3 TRP 16 - QG1 VAL 76 OK 34 92 - 38 - 8834=7, 4.2/8839=6...(13) HA LYS 84 - QG1 VAL 76 OK 24 100 - 25 - 2399/2.1=4, 9960/2.1=3...(8) HB2 PHE 79 - QG2 THR 74 OK 22 88 - 25 - 2501/3.2=4, 7044/4.0=3...(8) HA LYS 98 - QG1 VAL 76 OK 21 98 - 22 - 9960/2.1=5, 2399/2.1=3...(8) HB2 SER 105 - QG1 VAL 76 OK 18 98 - 18 - 2399/2.1=2, 9960/2.1=2...(7) HB3 SER 105 - QG1 VAL 76 OK 18 97 - 18 - 2399/2.1=2, 9960/2.1=2...(7) HB3 TRP 16 - QG2 THR 74 OK 14 78 - 18 - 4.2/8839=3, 8834=3...(6) HA LYS 84 - QG2 THR 74 OK 12 89 - 13 - 7044/4.0=3, 10664/4.2=2 HA TRP 80 - QG2 THR 74 OK 11 69 - 17 - 2.9/10001=3, ~7152=3...(5) HA3 GLY 97 - QG1 VAL 76 lone 5 77 - 7 - 3.0/9915=3, ~7234=1 HA LYS 98 - QG2 THR 74 lone 5 85 - 6 - 7044/4.0=1 HB2 SER 105 - QG2 THR 74 lone 4 85 - 5 - HB3 SER 105 - QG2 THR 74 lone 4 85 - 5 - HA ARG 44 - QG1 VAL 76 lone 3 79 - 4 - HA3 GLY 32 - QG1 VAL 76 lone 2 65 - 3 - HA ARG 44 - QG2 THR 74 lone 2 65 - 3 - HA3 GLY 97 - QG2 THR 74 lone 1 64 - 2 - HA3 GLY 32 - QG2 THR 74 lone 1 53 - 2 - Peak 9960 from cnoeabs.peaks (3.81, 0.29, 21.33 ppm; 3.54 A): 7 out of 18 assignments used, quality = 0.94: HA ALA 73 + QG2 VAL 76 OK 71 100 - 72 - 9903=23, 2399/2.1=13...(20) HB2 PHE 79 + QG2 VAL 76 OK 44 88 - 50 - 2399/2.1=7, 2501/3.2=7...(15) HA LYS 98 + QG2 VAL 76 OK 27 100 - 27 - 3.7/8505=6, 3.6/11255=5...(10) HA LYS 84 + QG2 VAL 76 OK 20 100 - 20 - 2399/2.1=3, 2.9/11256=2...(6) HB2 SER 105 + QG2 VAL 76 OK 13 100 - 13 - 2399/2.1=2, ~2399=1...(4) HB3 SER 105 + QG2 VAL 76 OK 13 100 - 13 - 2399/2.1=2, ~2399=1...(4) HB3 TRP 16 + QG2 VAL 76 OK 12 70 - 18 - 8834/2.1=3, ~8832=2...(7) HA ALA 73 - QD2 LEU 55 lone 6 63 - 10 - HA LYS 98 - QD2 LEU 55 lone 6 63 - 10 - 3.7/8505=1 HA LYS 84 - QD2 LEU 55 lone 5 62 - 7 - HB3 SER 105 - QD2 LEU 55 lone 5 63 - 7 - 10251/2.1=2, 8589/4.7=1 HB2 SER 105 - QD2 LEU 55 lone 5 63 - 7 - 10251/2.1=2, 8589/4.7=1 HB2 PHE 79 - QD2 LEU 55 lone 4 49 - 7 - 4.7/10003=1 HA3 GLY 32 - QG2 VAL 76 lone 2 90 - 2 - HB3 TRP 16 - QD2 LEU 55 lone 1 37 - 3 - HA3 GLY 32 - QD2 LEU 55 lone 1 51 - 2 - HB3 SER 107 - QG2 VAL 76 lone 1 65 - 1 - HB3 SER 107 - QD2 LEU 55 lone 0 34 - 1 - Peak 9961 from cnoeabs.peaks (4.20, 0.29, 21.33 ppm; 4.89 A): 6 out of 18 assignments used, quality = 0.89: HA GLN 72 + QG2 VAL 76 OK 65 94 - 69 - 9883=32, 7068/3.9=14...(18) HB THR 74 + QG2 VAL 76 OK 46 75 - 61 - 4.4/11257=12...(15) HA ALA 57 + QG2 VAL 76 OK 18 79 - 23 - 7068/3.9=5, ~9923=3...(9) HA ALA 57 + QD2 LEU 55 OK 12 43 - 29 - 2.1/9544=9, 3.0/9540=5...(8) HA ALA 47 + QG2 VAL 76 OK 12 73 - 16 - 2.1/9293=12 HA ALA 62 + QD2 LEU 55 OK 11 60 - 19 - 2.1/8393=4, 3.0/6810=4...(5) HB THR 5 - QG2 VAL 76 lone 9 100 - 9 - 7068/3.9=2, 4.6/10505=1 HA ALA 47 - QD2 LEU 55 poor 9 39 - 23 - 2.1/9293=12, ~8303=3...(7) HA VAL 29 - QG2 VAL 76 poor 9 59 - 15 - ~6371=3, ~8500=2, ~6374=1 HA ALA 62 - QG2 VAL 76 lone 8 99 - 8 - 7068/3.9=2 HA HIS 59 - QG2 VAL 76 lone 7 98 - 7 - 3.6/10504=2 HA GLN 72 - QD2 LEU 55 poor 6 54 - 11 - 9887/4.5=2, 8780/8072=1 HB THR 74 - QD2 LEU 55 lone 3 40 - 8 - HA HIS 59 - QD2 LEU 55 lone 3 58 - 6 - 3.6/10504=2 HA VAL 29 - QD2 LEU 55 lone 2 30 - 7 - ~2238=1, ~6368=1 HB THR 5 - QD2 LEU 55 lone 2 62 - 3 - HA3 GLY 106 - QG2 VAL 76 lone 1 61 - 1 - HA3 GLY 106 - QD2 LEU 55 lone 0 32 - 1 - Peak 9962 from cnoeabs.peaks (2.26, 3.52, 66.60 ppm; 4.28 A): 4 out of 32 assignments used, quality = 0.98: HB2 GLU 75 + HA VAL 76 OK 71 99 - 72 - ~2389=10, 9882/3.2=9...(27) HB3 GLU 75 + HA VAL 76 OK 71 98 - 72 - ~2389=10, 9882/3.2=9...(27) HB2 GLU 75 + HA THR 74 OK 50 80 - 63 - 3.0/9939=8, ~9925=6...(24) HB3 GLU 75 + HA THR 74 OK 50 80 - 63 - 3.0/9939=8, ~9925=6...(24) HB3 GLN 72 - HA VAL 76 OK 42 93 - 46 - ~9883=10, ~7068=7...(14) HG2 GLN 96 - HA VAL 76 OK 40 100 - 40 - 3.5/2390=4, 9963/3.0=4...(21) HB2 GLN 86 - HA VAL 76 OK 24 100 - 24 - 9963/3.0=3, 1.8/2392=2...(10) HB3 GLN 72 - HA THR 74 OK 24 73 - 33 - ~7042=9, ~9887=6...(9) HG2 GLN 89 - HA VAL 76 OK 22 98 - 22 - 9963/3.0=3, ~9963=2...(5) HG2 GLN 86 - HA VAL 76 OK 19 84 - 22 - ~10644=2, 3.0/2392=2...(9) HG2 GLN 72 - HA VAL 76 OK 19 68 - 28 - ~9882=3, 3.5/9923=3...(13) HG3 GLN 89 - HA VAL 76 OK 19 88 - 21 - 9963/3.0=2, ~9963=2...(5) HG3 GLU 54 - HA THR 74 OK 17 84 - 21 - 1652/3.0=3, ~9929=2...(9) HG3 GLU 54 - HA VAL 76 OK 16 100 - 16 - 1647/4.8=6, ~2382=2...(4) HG2 GLN 72 - HA THR 74 poor 9 50 - 19 - 9893/4.4=3, 9910/3.0=3...(7) HB2 GLN 86 - HA THR 74 lone 7 83 - 9 - HG2 GLN 89 - HA THR 74 lone 7 79 - 9 - HG2 GLU 101 - HA VAL 76 lone 7 88 - 8 - 7075/3.0=1 HG3 GLU 101 - HA VAL 76 lone 7 87 - 8 - 7075/3.0=1 HB3 GLN 49 - HA VAL 76 lone 7 99 - 7 - HG3 GLU 94 - HA THR 74 lone 6 83 - 8 - 2622/3.6=3 HG2 GLN 96 - HA THR 74 lone 6 83 - 7 - HG2 GLU 101 - HA THR 74 lone 6 68 - 8 - 2622/3.6=1 HG3 GLN 89 - HA THR 74 lone 6 68 - 8 - HG3 GLU 101 - HA THR 74 lone 6 67 - 8 - 2622/3.6=1 HG2 GLN 86 - HA THR 74 lone 5 64 - 8 - 9893/4.4=1 HG3 GLU 94 - HA VAL 76 lone 5 100 - 5 - HB2 GLN 19 - HA VAL 76 lone 5 100 - 5 - HB3 GLN 49 - HA THR 74 lone 5 82 - 6 - HG2 GLN 49 - HA VAL 76 lone 4 59 - 6 - HG2 GLN 49 - HA THR 74 lone 3 43 - 8 - ~9378=1 HB2 GLN 19 - HA THR 74 lone 3 84 - 3 - Peak 9963 from cnoeabs.peaks (2.24, 1.85, 31.40 ppm; 3.91 A): 7 out of 13 assignments used, quality = 0.91: HB2 GLU 75 + HB VAL 76 OK 47 82 - 58 - 4.6/2400=14, ~9882=7...(18) HB3 GLU 75 + HB VAL 76 OK 46 81 - 58 - 4.6/2400=14, ~9882=7...(18) HG2 GLN 96 + HB VAL 76 OK 27 90 - 30 - 3.5/2400=4, 4.8/2400=3...(14) HB3 GLN 72 + HB VAL 76 OK 22 68 - 33 - ~9883=10, 9882/2.1=5...(9) HB2 GLN 86 + HB VAL 76 OK 20 90 - 22 - 3.0/3328=2, 4.0/7499=2...(12) HG2 GLN 89 + HB VAL 76 OK 18 100 - 18 - 4.9/2405=2, 3.0/3510=2...(6) HG3 GLN 89 + HB VAL 76 OK 17 100 - 17 - 4.9/2405=2, 3.0/3510=2...(6) HG3 GLU 54 - HB VAL 76 lone 7 94 - 8 - HB3 GLN 49 - HB VAL 76 lone 4 100 - 4 - HB2 GLN 19 - HB VAL 76 lone 4 93 - 4 - HG3 GLU 94 - HB VAL 76 lone 3 99 - 4 - HG2 GLU 101 - HB VAL 76 lone 3 59 - 5 - HB2 ASN 20 - HB VAL 76 lone 2 71 - 3 - 4.1/8115=1 Peak 9965 from cnoeabs.peaks (8.87, 0.29, 21.33 ppm; 4.80 A): 4 out of 12 assignments used, quality = 0.90: H TRP 80 + QG2 VAL 76 OK 68 95 - 72 - 7152/3.2=18, 10003=18...(15) H LYS 13 + QG2 VAL 76 OK 38 98 - 39 - 6116/8072=9, 4.5/2408=6...(8) H LEU 15 + QG2 VAL 76 OK 37 81 - 46 - 4.2/10854=18...(9) H GLU 101 + QG2 VAL 76 OK 23 99 - 24 - 10203/8505=6, 240/8072=3...(6) H SER 105 - QG2 VAL 76 OK 17 100 - 17 - 240/8072=3, 3.9/9960=2...(4) H ALA 64 - QD2 LEU 55 OK 15 55 - 28 - 9698/4.7=4, 9689/2.1=4...(7) H ALA 64 - QG2 VAL 76 OK 12 95 - 12 - 240/8072=1, 4.6/10504=1 H LEU 15 - QD2 LEU 55 OK 11 44 - 26 - 8820/4.5=4, ~370=4...(9) H TRP 80 - QD2 LEU 55 OK 11 55 - 19 - 10003=5, 7153/8511=2...(5) H LYS 13 - QD2 LEU 55 poor 10 59 - 17 - 6126/4.7=2, 6119/3.1=2 H SER 105 - QD2 LEU 55 poor 7 63 - 12 - 10248/4.7=3, 10255/2.1=2 H GLU 101 - QD2 LEU 55 lone 4 60 - 6 - Peak 9966 from cnoeabs.peaks (7.51, -0.33, 14.52 ppm; 5.16 A): 3 out of 5 assignments used, quality = 0.89: HZ2 TRP 42 + QG2 ILE 77 OK 73 100 - 73 - 10817=31, 2.8/10790=28...(9) H GLU 75 + QG2 ILE 77 OK 38 82 - 46 - 3.6/9907=19, 4.2/9909=12...(10) H LEU 83 + QG2 ILE 77 OK 37 94 - 40 - 4.7/2444=6, 4.7/2444=6...(13) H ALA 95 - QG2 ILE 77 lone 5 75 - 6 - ~2428=2 HZ2 TRP 16 - QG2 ILE 77 lone 3 65 - 5 - 10585/2444=1 Peak 9967 from cnoeabs.peaks (6.83, -0.33, 14.52 ppm; 5.77 A): 3 out of 6 assignments used, quality = 0.90: HD1 TRP 42 + QG2 ILE 77 OK 86 100 - 86 - 10717=44, 2.6/10790=36...(11) HZ2 TRP 80 + QG2 ILE 77 OK 15 88 - 17 - 10863/8865=5...(5) HZ PHE 104 + QG2 ILE 77 OK 14 82 - 17 - 10863/8865=4...(7) HZ PHE 41 - QG2 ILE 77 lone 3 100 - 3 - HD21 ASN 87 - QG2 ILE 77 lone 2 99 - 2 - HD21 ASN 71 - QG2 ILE 77 lone 2 82 - 2 - Peak 9968 from cnoeabs.peaks (8.16, 0.58, 13.39 ppm; 4.93 A): 5 out of 8 assignments used, quality = 0.83: H PHE 79 + QD1 ILE 77 OK 46 100 - 46 - 4.6/2469=9, 7137/3.9=8...(12) HE3 TRP 42 + QD1 ILE 77 OK 36 100 - 36 - 4.2/8508=8, 4.2/8508=8...(7) H LEU 70 + QD1 ILE 77 OK 30 98 - 30 - ~8466=3, 11063/3.2=3...(13) H LEU 109 + QD1 ILE 77 OK 25 68 - 38 - 4.7/2462=5, 4.0/2464=4...(14) H PHE 10 + QD1 ILE 77 OK 10 98 - 10 - 11063/3.2=1, 9282/8304=1 H HIS 111 - QD1 ILE 77 lone 8 82 - 10 - 4.6/2462=5, 4.7/10039=2 H VAL 6 - QD1 ILE 77 lone 7 92 - 7 - 11063/3.2=1, 7137/3.9=1 H VAL 29 - QD1 ILE 77 lone 7 71 - 9 - 4.1/8512=1 Peak 9969 from cnoeabs.peaks (7.30, 0.58, 13.39 ppm; 4.45 A): 8 out of 13 assignments used, quality = 0.90: HE3 TRP 48 + QD1 ILE 77 OK 42 75 - 56 - 5.1/8506=20, 4.2/8509=16...(7) HZ2 TRP 48 + QD1 ILE 77 OK 41 95 - 43 - 5.0/8506=20, 6.5/8509=8...(8) HH2 TRP 42 + QD1 ILE 77 OK 34 82 - 42 - ~10817=13, ~11062=13...(7) QE PHE 79 + QD1 ILE 77 OK 24 100 - 24 - 10510=4, 2.2/11095=4...(6) HZ3 TRP 42 + QD1 ILE 77 OK 17 71 - 23 - 2.5/9968=6, ~11063=4...(6) QD PHE 99 + QD1 ILE 77 OK 15 100 - 15 - 10168/9976=2...(3) QE PHE 104 + QD1 ILE 77 OK 12 99 - 12 - 10510=2, ~9967=2 HE3 TRP 80 + QD1 ILE 77 OK 11 100 - 11 - 4.7/10004=3, 5.9/10002=3 HE22 GLN 86 - QD1 ILE 77 poor 9 75 - 11 - 10049=3, 1.7/10046=2 HE3 TRP 60 - QD1 ILE 77 lone 5 100 - 5 - HZ PHE 10 - QD1 ILE 77 lone 4 95 - 4 - H ASN 20 - QD1 ILE 77 lone 4 99 - 4 - HE22 GLN 81 - QD1 ILE 77 lone 2 77 - 2 - Peak 9972 from cnoeabs.peaks (0.30, -0.33, 14.52 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.96: QG1 VAL 21 + QG2 ILE 77 OK 86 100 - 87 - 8865=48, 8118/3.2=21...(16) QG2 VAL 76 + QG2 ILE 77 OK 74 99 - 75 - 2.1/9909=14, 3.2/9907=14...(24) QD2 LEU 55 - QG2 ILE 77 OK 34 79 - 44 - 9976/3.2=6, 8511/3.2=5...(17) QG2 ILE 61 - QG2 ILE 77 poor 7 65 - 10 - 9976/3.2=2, 9974/3.1=1 Peak 9974 from cnoeabs.peaks (0.30, 0.50, 29.37 ppm; 4.66 A): 2 out of 4 assignments used, quality = 0.97: QG1 VAL 21 + HG12 ILE 77 OK 84 100 - 84 - 8865/3.1=36, 8118/4.1=21...(10) QG2 VAL 76 + HG12 ILE 77 OK 81 99 - 82 - 9976/2.1=17, 7092/4.9=13...(24) QD2 LEU 55 - HG12 ILE 77 OK 40 81 - 50 - 9976/2.1=9, 9972/3.1=6...(20) QG2 ILE 61 - HG12 ILE 77 poor 9 68 - 13 - 9976/2.1=2, 9972/3.1=1...(4) Peak 9975 from cnoeabs.peaks (0.77, 0.50, 29.37 ppm; 5.11 A): 5 out of 12 assignments used, quality = 0.99: QD1 ILE 23 + HG12 ILE 77 OK 71 92 - 78 - 8936/3.1=26, 8546/2.1=11...(22) QG2 ILE 23 + HG12 ILE 77 OK 59 79 - 74 - ~8936=14, 2.1/8139=9...(21) HG2 LYS 52 + HG12 ILE 77 OK 55 93 - 59 - ~9977=9, ~10789=9...(20) HB3 LEU 55 + HG12 ILE 77 OK 49 100 - 49 - 3.1/9974=7, ~9976=6...(19) QD2 LEU 109 + HG12 ILE 77 OK 47 92 - 52 - 2.1/8070=5, 3.1/2451=5...(20) QD2 LEU 36 - HG12 ILE 77 OK 44 96 - 46 - 8512/2.1=4, ~8513=4...(19) QD1 ILE 11 - HG12 ILE 77 OK 38 99 - 38 - 8936/3.1=10, 8512/2.1=5...(9) QG2 VAL 69 - HG12 ILE 77 OK 21 100 - 21 - 11169=3, 8512/2.1=3...(6) QG2 ILE 28 - HG12 ILE 77 OK 17 99 - 17 - 8141/8119=2, 8913/4.1=2...(5) QD1 ILE 67 - HG12 ILE 77 OK 13 82 - 15 - 8512/2.1=1, 4.2/11126=1, ~9977=1 QG2 ILE 90 - HG12 ILE 77 lone 9 100 - 9 - QG1 VAL 29 - HG12 ILE 77 lone 6 90 - 6 - Peak 9976 from cnoeabs.peaks (0.31, 0.58, 13.39 ppm; 3.69 A): 3 out of 4 assignments used, quality = 0.91: QG1 VAL 21 + QD1 ILE 77 OK 65 100 - 65 - 8865/3.2=23, 8119/2.1=15...(9) QG2 VAL 76 + QD1 ILE 77 OK 62 98 - 63 - 4.2/7099=9, 2.1/9977=9...(20) QD2 LEU 55 + QD1 ILE 77 OK 33 87 - 38 - 2.1/8513=5, 9974/2.1=4...(14) QG2 ILE 61 - QD1 ILE 77 poor 8 75 - 10 - 9974/2.1=1 Peak 9977 from cnoeabs.peaks (0.93, 0.58, 13.39 ppm; 4.06 A): 4 out of 8 assignments used, quality = 0.95: QG1 VAL 76 + QD1 ILE 77 OK 71 99 - 72 - 2.1/9976=15, 4.2/7099=11...(21) HG3 LYS 52 + QD1 ILE 77 OK 56 99 - 56 - 2.9/10789=10, 3.8/8508=9...(17) QG2 THR 74 + QD1 ILE 77 OK 38 77 - 49 - 3.2/8497=8, 9909/3.2=7...(17) QG1 VAL 14 + QD1 ILE 77 OK 31 96 - 33 - 2.1/2466=6, 9983/3.9=3...(10) HG13 ILE 28 - QD1 ILE 77 OK 10 90 - 11 - 3.2/8512=1, 9983/3.9=1 QG2 ILE 67 - QD1 ILE 77 OK 10 73 - 13 - 3.2/8507=2, 3.1/8512=1 HB2 LEU 15 - QD1 ILE 77 lone 7 85 - 8 - 9983/3.9=1 QG2 VAL 103 - QD1 ILE 77 lone 6 63 - 10 - ~9981=2, 3.9/2462=2 Peak 9978 from cnoeabs.peaks (3.82, 0.58, 13.39 ppm; 4.45 A): 4 out of 9 assignments used, quality = 0.78: HA ALA 73 + QD1 ILE 77 OK 62 100 - 62 - 2.1/8494=13, 8490=11...(16) HB2 PHE 79 + QD1 ILE 77 OK 21 82 - 25 - 4.1/9968=6, 2.4/11095=4...(6) HA LYS 84 + QD1 ILE 77 OK 16 99 - 17 - 2.9/7449=3, 3.0/10788=1...(4) HA LYS 98 + QD1 ILE 77 OK 12 100 - 12 - 2691/2.1=2, 3.7/2466=2 HB3 TRP 16 - QD1 ILE 77 lone 4 61 - 7 - 1.8/8508=2 HB2 SER 105 - QD1 ILE 77 lone 3 100 - 3 - HB3 SER 105 - QD1 ILE 77 lone 3 100 - 3 - HA3 GLY 32 - QD1 ILE 77 lone 2 94 - 2 - HB3 SER 107 - QD1 ILE 77 lone 1 73 - 1 - Peak 9979 from cnoeabs.peaks (3.54, -0.33, 14.52 ppm; 4.39 A): 4 out of 8 assignments used, quality = 0.98: HA VAL 76 + QG2 ILE 77 OK 70 90 - 78 - 9907=23, 3.6/2438=16...(20) HA THR 74 + QG2 ILE 77 OK 69 100 - 69 - 9907=24, 3.2/9909=11...(18) HD2 PRO 43 + QG2 ILE 77 OK 61 98 - 63 - 3.0/2444=9, 2429/2.1=8...(26) HA PRO 43 + QG2 ILE 77 OK 48 82 - 59 - 2.3/2444=10, 4.7/10781=7...(20) HA TRP 48 - QG2 ILE 77 OK 43 59 - 73 - 3.0/2439=11, 8507/3.2=10...(25) HA GLU 56 - QG2 ILE 77 OK 13 100 - 13 - 2429/2.1=2, 7106/3.9=2...(5) HA ILE 67 - QG2 ILE 77 OK 11 91 - 12 - 8507/3.2=2, 2429/2.1=2 HB3 TRP 60 - QG2 ILE 77 lone 3 70 - 4 - Peak 9981 from cnoeabs.peaks (4.38, -0.33, 14.52 ppm; 4.80 A): 3 out of 4 assignments used, quality = 0.76: HA ASN 78 + QG2 ILE 77 OK 64 100 - 64 - 8516=49, ~2437=9...(8) HA VAL 103 + QG2 ILE 77 OK 20 100 - 20 - 3.0/2438=3, 2895/4.0=3...(9) HA ASP 82 + QG2 ILE 77 OK 15 68 - 22 - 3.6/9966=6, 10390/3.9=4...(8) HA ASN 85 - QG2 ILE 77 lone 8 88 - 9 - 7114/3.9=4, 3.0/11065=2 Peak 9983 from cnoeabs.peaks (0.95, 3.40, 66.01 ppm; 4.38 A): 4 out of 7 assignments used, quality = 0.95: QG1 VAL 76 + HA ILE 77 OK 74 100 - 74 - 2.1/8511=16, 7093/3.0=14...(17) QG2 THR 74 + HA ILE 77 OK 50 97 - 52 - 9909/3.2=11, ~9907=7...(18) QG1 VAL 14 + HA ILE 77 OK 40 100 - 40 - 2.1/2422=9, ~7097=5...(12) HG3 LYS 52 + HA ILE 77 OK 35 99 - 35 - 9977/3.9=6, 2.9/2422=5...(15) HG13 ILE 28 - HA ILE 77 OK 14 100 - 14 - 8121/8870=3, 8866/8118=2...(5) HB2 LEU 15 - HA ILE 77 OK 12 99 - 12 - 4.0/2426=5, 10001/7153=1 QG1 VAL 25 - HA ILE 77 OK 11 82 - 13 - 2.1/10909=1, 8947/8118=1...(4) Peak 9985 from cnoeabs.peaks (9.45, 4.38, 55.64 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.61: H GLN 81 + HA ASN 78 OK 61 100 - 61 - 9996/3.6=24...(9) Peak 9989 from cnoeabs.peaks (2.66, 4.38, 55.64 ppm; 4.08 A): 3 out of 8 assignments used, quality = 0.60: HB3 GLN 81 + HA ASN 78 OK 36 77 - 47 - 4.0/9985=19, 10610=14...(9) HB2 ASP 82 + HA ASN 78 OK 26 93 - 28 - 4.0/10632=8, 10375/2.9=4...(12) HB3 PHE 10 + HA ASN 78 OK 16 100 - 15 - 1.8/2472=4, 4.0/2476=2...(6) HB2 PHE 40 - HA ASN 78 lone 3 100 - 3 - 10375/2.9=1 HG3 GLN 72 - HA ASN 78 lone 3 84 - 4 - 10626/9985=1 HB3 ASP 65 - HA ASN 78 lone 2 100 - 2 - HB2 ASN 87 - HA ASN 78 lone 2 73 - 3 - HE2 LYS 84 - HA ASN 78 lone 1 65 - 2 - Peak 9990 from cnoeabs.peaks (0.95, 2.84, 37.16 ppm; 5.20 A): 7 out of 7 assignments used, quality = 0.89: QG2 THR 74 + HB2 ASN 78 OK 61 99 - 63 - 8473/3.5=19, 8515/3.5=17...(10) QG1 VAL 76 + HB2 ASN 78 OK 28 99 - 29 - 9991/1.8=6, 8473/3.5=5...(6) HG3 LYS 52 + HB2 ASN 78 OK 23 98 - 23 - 8473/3.5=5, 9991/1.8=5...(5) QG1 VAL 25 + HB2 ASN 78 OK 19 88 - 21 - 8515/3.5=4, 9991/1.8=4...(5) HG13 ILE 28 + HB2 ASN 78 OK 19 100 - 18 - 9991/1.8=4, 8515/3.5=3...(5) QG1 VAL 14 + HB2 ASN 78 OK 13 100 - 13 - 9991/1.8=3, 8473/3.5=3...(5) HB2 LEU 15 + HB2 ASN 78 OK 11 100 - 10 - 9991/1.8=2, 8473/3.5=2...(4) Peak 9991 from cnoeabs.peaks (0.96, 2.90, 37.16 ppm; 4.92 A): 6 out of 14 assignments used, quality = 0.86: QG2 THR 74 + HB3 ASN 78 OK 61 100 - 62 - 8473/3.5=19, 8515/3.5=17...(11) QG1 VAL 76 + HB3 ASN 78 OK 28 96 - 29 - 9990/1.8=6, 8473/3.5=5...(8) HG3 LYS 52 + HB3 ASN 78 OK 21 96 - 21 - 9990/1.8=5, 8473/3.5=5...(5) HG13 ILE 28 + HB3 ASN 78 OK 17 100 - 16 - 9990/1.8=4, 8515/3.5=3...(4) QG1 VAL 25 + HB3 ASN 78 OK 16 93 - 17 - 9990/1.8=4, 8515/3.5=4...(5) QG1 VAL 14 + HB3 ASN 78 OK 13 99 - 12 - 9990/1.8=3, 8473/3.5=3...(5) HB2 LEU 15 - HB3 ASN 78 lone 10 100 - 9 - 9990/1.8=2, 8473/3.5=2...(4) QG2 THR 74 - HB2 ASN 85 poor 8 78 - 11 - 8473/7131=2, 8515/7125=2, 9926=1 QG1 VAL 76 - HB2 ASN 85 lone 5 72 - 7 - HG3 LYS 52 - HB2 ASN 85 lone 4 71 - 6 - QG1 VAL 14 - HB2 ASN 85 lone 2 77 - 3 - QG1 VAL 25 - HB2 ASN 85 lone 2 68 - 3 - HG13 ILE 28 - HB2 ASN 85 lone 2 79 - 3 - HB2 LEU 15 - HB2 ASN 85 lone 2 79 - 2 - Peak 9992 from cnoeabs.peaks (6.94, 3.67, 40.05 ppm; 4.29 A): 3 out of 10 assignments used, quality = 0.73: HZ PHE 99 + HB3 PHE 79 OK 58 100 - 59 - 8517/1.8=14...(13) H LEU 17 + HB3 PHE 79 OK 20 97 - 21 - 3.6/2512=8, 8517/1.8=5...(5) HZ3 TRP 48 + HB3 PHE 79 OK 17 100 - 18 - 8517/1.8=4, 10840/2.4=3...(6) HE21 GLN 72 - HB3 PHE 79 lone 9 91 - 10 - 8517/1.8=2, 10840/2.4=2...(5) H ILE 61 - HB3 PHE 79 lone 6 65 - 8 - 8517/1.8=2, 10840/2.4=2 HD22 ASN 108 - HB3 PHE 79 lone 5 93 - 5 - 8517/1.8=2, 9993/4.1=1 HE22 GLN 19 - HB3 PHE 79 lone 3 100 - 3 - QE PHE 41 - HB3 PHE 79 lone 3 75 - 4 - 8517/1.8=1 HD2 HIS 7 - HB3 PHE 79 lone 3 92 - 3 - QD PHE 41 - HB3 PHE 79 lone 2 68 - 3 - Peak 9997 from cnoeabs.peaks (1.56, 3.77, 62.23 ppm; 4.55 A): 6 out of 14 assignments used, quality = 0.84: HB3 LEU 83 + HA TRP 80 OK 66 99 - 67 - 3.1/10004=18...(9) HG13 ILE 77 + HA TRP 80 OK 16 99 - 16 - 2.1/10004=5, ~10002=4...(5) HG LEU 12 + HA TRP 80 OK 15 63 - 23 - 2.1/10004=5, ~10002=4...(8) HG3 ARG 44 + HA TRP 80 OK 12 100 - 12 - 2.9/1261=2, 2.9/1270=2...(7) HG2 ARG 44 + HA TRP 80 OK 12 99 - 12 - 2.9/1261=2, 2.9/1270=2...(7) HB2 ARG 66 + HA TRP 80 OK 11 87 - 12 - 3.0/2522=3, ~7165=1...(5) HB3 LYS 58 - HA TRP 80 lone 7 98 - 7 - 3.6/9998=2 QB ALA 62 - HA TRP 80 lone 5 99 - 5 - 9647/6.8=1 HB3 LYS 13 - HA TRP 80 lone 4 68 - 5 - 4.0/2519=1 HG LEU 36 - HA TRP 80 lone 4 100 - 4 - HB2 LEU 55 - HA TRP 80 lone 3 59 - 6 - ~10003=2 HB3 LEU 109 - HA TRP 80 lone 3 99 - 3 - HG13 ILE 67 - HA TRP 80 lone 3 71 - 4 - 1.8/9999=1 HG LEU 109 - HA TRP 80 lone 2 77 - 3 - Peak 9998 from cnoeabs.peaks (1.35, 3.77, 62.23 ppm; 4.49 A): 3 out of 10 assignments used, quality = 0.73: HG LEU 83 + HA TRP 80 OK 62 100 - 62 - 2.1/10004=21...(9) HG3 LYS 84 + HA TRP 80 OK 17 92 - 18 - 5.1/10006=5, 1.8/9999=3...(4) HD3 LYS 84 + HA TRP 80 OK 16 96 - 17 - 6.2/10006=4, 2.9/9999=3...(5) HD3 LYS 58 - HA TRP 80 lone 8 100 - 8 - 3.6/9997=1, 9574/10007=1 HG3 LYS 88 - HA TRP 80 lone 7 70 - 10 - 2554/10004=2...(4) QB ALA 64 - HA TRP 80 lone 6 92 - 6 - 2.9/2519=1 HG LEU 17 - HA TRP 80 lone 4 81 - 5 - HB2 LYS 88 - HA TRP 80 lone 3 65 - 5 - 10072/10580=2 HG3 LYS 31 - HA TRP 80 lone 3 96 - 3 - QB ALA 3 - HA TRP 80 lone 1 77 - 1 - Peak 9999 from cnoeabs.peaks (1.24, 3.77, 62.23 ppm; 5.15 A): 5 out of 9 assignments used, quality = 0.89: HB2 LEU 83 + HA TRP 80 OK 75 100 - 75 - 3.1/10004=21...(9) HB3 LEU 15 + HA TRP 80 OK 23 95 - 24 - 380/2.9=5, ~10001=4...(7) HG2 LYS 84 + HA TRP 80 OK 19 65 - 29 - 5.1/10006=6, 1.8/9998=6...(8) HD2 LYS 52 + HA TRP 80 OK 19 100 - 19 - 9422/3.0=3, ~9423=2...(7) HG13 ILE 23 + HA TRP 80 OK 13 98 - 13 - 8933/10004=2...(4) HG12 ILE 28 - HA TRP 80 lone 8 81 - 10 - ~11289=3, ~10001=2, 773/8871=1 HG12 ILE 67 - HA TRP 80 lone 6 100 - 5 - HG2 LYS 58 - HA TRP 80 lone 4 59 - 7 - 3.0/9998=3, 3.0/9997=2 HB ILE 61 - HA TRP 80 lone 4 75 - 5 - ~9624=2, ~10003=1 Peak 10004 from cnoeabs.peaks (0.60, 3.77, 62.23 ppm; 3.61 A): 4 out of 5 assignments used, quality = 0.74: QD1 LEU 83 + HA TRP 80 OK 53 100 - 53 - 2.1/9998=12, 10576=9...(11) QD2 LEU 83 + HA TRP 80 OK 29 59 - 48 - 2.1/9998=12, 3.1/9997=8...(10) QD2 LEU 12 + HA TRP 80 OK 13 84 - 16 - 10002/2.9=3...(3) QD1 ILE 77 + HA TRP 80 OK 12 96 - 13 - 10002/2.9=3, 2.1/9997=2 HB2 PRO 43 - HA TRP 80 lone 6 94 - 7 - ~7152=2, 10002/2.9=1, 3.7/6531=1 Peak 10006 from cnoeabs.peaks (7.67, 3.77, 62.23 ppm; 4.20 A): 4 out of 11 assignments used, quality = 0.94: * QD PHE 79 + HA TRP 80 OK 69 98 - 71 - 7160/2.9=12, ~2518=10...(26) HE3 TRP 16 + HA TRP 80 OK 56 100 - 57 - 4.3/10008=17...(11) H LYS 84 + HA TRP 80 OK 49 96 - 52 - 4.5/10980=11...(12) H LEU 51 + HA TRP 80 OK 15 90 - 17 - 2.9/2522=4, 7160/2.9=3...(5) H VAL 69 - HA TRP 80 lone 10 99 - 10 - 7160/2.9=2, 6921/3.0=2 H GLU 94 - HA TRP 80 lone 8 82 - 9 - 4.6/10980=4 HE22 GLN 96 - HA TRP 80 lone 4 71 - 5 - H GLU 54 - HA TRP 80 lone 3 65 - 5 - H TYR 39 - HA TRP 80 lone 3 61 - 4 - 7160/2.9=1, 4.6/2522=1 HD21 ASN 20 - HA TRP 80 lone 2 59 - 3 - 5.7/2524=1 HD21 ASN 108 - HA TRP 80 lone 1 73 - 2 - Peak 10007 from cnoeabs.peaks (7.47, 3.77, 62.23 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.80: * HZ2 TRP 16 + HA TRP 80 OK 59 100 - 59 - 2.5/10008=23...(13) HZ3 TRP 16 + HA TRP 80 OK 52 87 - 60 - 2.4/10008=23, ~10981=9...(13) H VAL 25 - HA TRP 80 lone 5 95 - 5 - 10275/2.9=2, ~10318=1 HZ2 TRP 60 - HA TRP 80 lone 4 100 - 4 - HE22 GLN 89 - HA TRP 80 lone 1 70 - 1 - Peak 10008 from cnoeabs.peaks (7.35, 3.77, 62.23 ppm; 3.61 A): 2 out of 6 assignments used, quality = 0.61: * HH2 TRP 16 + HA TRP 80 OK 55 100 - 55 - 2.5/10007=14...(11) HZ3 TRP 42 + HA TRP 80 OK 14 96 - 14 - 11037/2.9=4, 4.3/10980=3 HE22 GLN 81 - HA TRP 80 lone 5 94 - 6 - 11037/2.9=3, 10619/3.6=2 HE22 GLN 50 - HA TRP 80 lone 5 100 - 4 - 11037/2.9=2 HZ2 TRP 48 - HA TRP 80 lone 2 75 - 3 - HZ PHE 10 - HA TRP 80 lone 2 75 - 2 - Peak 10010 from cnoeabs.peaks (2.52, 2.90, 37.51 ppm; 5.33 A): 4 out of 10 assignments used, quality = 0.93: HG3 GLN 86 + HB2 ASN 85 OK 68 98 - 70 - 7501/4.4=24...(12) HG3 GLN 81 + HB2 ASN 85 OK 49 92 - 53 - 10012/3.5=15...(8) HG3 GLN 86 + HB3 ASN 78 OK 40 75 - 54 - 3.5/10029=7, 5.0/7493=7...(20) HG3 GLN 81 + HB3 ASN 78 OK 29 67 - 43 - ~10610=11, ~9989=10...(10) HB3 TYR 39 - HB2 ASN 85 lone 8 99 - 7 - 7501/4.4=2, 10012/3.5=2 HE3 LYS 13 - HB2 ASN 85 lone 5 71 - 7 - 10012/3.5=2, 7501/4.4=2 HB2 ASP 53 - HB2 ASN 85 lone 4 63 - 6 - 7501/4.4=1, 10012/3.5=1 HB3 TYR 39 - HB3 ASN 78 lone 2 77 - 3 - HE3 LYS 13 - HB3 ASN 78 lone 1 49 - 3 - HB2 ASP 53 - HB3 ASN 78 lone 1 43 - 2 - Peak 10011 from cnoeabs.peaks (2.28, 2.90, 37.51 ppm; 5.12 A): 4 out of 32 assignments used, quality = 0.95: HB3 GLU 75 + HB3 ASN 78 OK 60 75 - 80 - ~2358=25, 3.0/2359=25...(21) HB2 GLU 75 + HB3 ASN 78 OK 60 75 - 80 - ~2358=25, 3.0/2359=25...(21) HG2 GLN 86 + HB2 ASN 85 OK 48 100 - 48 - 5.0/7493=13...(11) HB2 GLN 86 + HB2 ASN 85 OK 43 95 - 46 - 4.0/7493=16...(10) HG2 GLN 86 - HB3 ASN 78 OK 37 79 - 47 - 1.8/10010=7, 3.5/10029=7...(15) HB2 GLN 86 - HB3 ASN 78 OK 33 70 - 47 - 4.0/7493=8, 3.0/10010=6...(16) HG2 GLN 49 - HB3 ASN 78 OK 24 71 - 33 - 9360/3.5=6, 1378/3.5=5...(11) HG2 GLN 49 - HB2 ASN 85 OK 24 96 - 25 - 9360/4.4=6, ~9375=4...(7) HG3 GLU 54 - HB3 ASN 78 OK 23 66 - 35 - 8347/1.8=11, ~9465=8...(8) HB3 GLU 75 - HB2 ASN 85 OK 18 99 - 18 - 3.0/2359=6, 7500/4.4=2...(8) HB2 GLU 75 - HB2 ASN 85 OK 18 98 - 18 - 3.0/2359=6, 7500/4.4=2...(8) HB3 GLN 49 - HB2 ASN 85 OK 18 73 - 24 - 9358/4.4=5, ~9280=4...(7) HG2 GLN 96 - HB2 ASN 85 OK 14 95 - 15 - 10963/3.5=4, 2660/3.5=3...(6) HB3 GLN 49 - HB3 ASN 78 OK 12 51 - 24 - 9358/3.5=4, ~9356=3...(9) HG3 GLU 54 - HB2 ASN 85 lone 5 91 - 6 - HB3 GLN 72 - HB3 ASN 78 lone 5 79 - 7 - 9888/4.1=1 HG2 GLN 96 - HB3 ASN 78 lone 4 70 - 6 - HB3 GLN 72 - HB2 ASN 85 lone 4 100 - 4 - HG2 GLN 89 - HB3 ASN 78 lone 4 45 - 8 - ~2483=1 HG2 GLN 72 - HB2 ASN 85 lone 4 98 - 4 - HG2 GLN 72 - HB3 ASN 78 lone 3 75 - 4 - ~9989=1 HB2 GLN 19 - HB2 ASN 85 lone 3 92 - 3 - HG2 GLN 89 - HB2 ASN 85 lone 3 65 - 5 - 7498/4.4=1 HG3 GLU 94 - HB2 ASN 85 lone 3 79 - 4 - 2622/4.4=1 HG3 GLU 94 - HB3 ASN 78 lone 3 55 - 5 - HG2 GLU 101 - HB2 ASN 85 lone 2 100 - 2 - HG3 GLU 101 - HB2 ASN 85 lone 2 100 - 2 - HG2 GLU 101 - HB3 ASN 78 lone 2 79 - 3 - HG3 GLU 101 - HB3 ASN 78 lone 2 79 - 3 - HB2 GLN 19 - HB3 ASN 78 lone 2 67 - 3 - HB2 ASP 26 - HB2 ASN 85 lone 1 59 - 1 - HB2 ASP 26 - HB3 ASN 78 lone 1 40 - 2 - Peak 10018 from cnoeabs.peaks (8.78, 2.50, 34.08 ppm; 5.24 A): 3 out of 8 assignments used, quality = 0.79: H ASN 85 + HG3 GLN 86 OK 59 98 - 60 - 7491/5.0=25...(8) H ASN 85 + HG3 GLN 81 OK 42 92 - 46 - 5.6/10012=10...(10) H GLU 63 + HG3 GLN 86 OK 12 95 - 12 - 3.0/10026=3, 10055/4.9=3...(4) H ILE 90 - HG3 GLN 86 lone 10 99 - 10 - 10055/4.9=3, 7491/5.0=2 H ILE 23 - HG3 GLN 86 lone 8 87 - 9 - 10055/4.9=2, 3.7/8130=2 H GLU 63 - HG3 GLN 81 lone 5 89 - 6 - 3.7/9652=1 H ILE 23 - HG3 GLN 81 lone 5 80 - 6 - 3.7/8130=2, 8895/6482=1 H ILE 90 - HG3 GLN 81 lone 3 95 - 3 - Peak 10022 from cnoeabs.peaks (2.88, 2.27, 29.86 ppm; 4.96 A): 4 out of 24 assignments used, quality = 0.98: HE3 LYS 88 + HB2 GLN 86 OK 69 100 - 69 - 10028/1.8=10, ~10028=7...(25) HE2 LYS 88 + HB2 GLN 86 OK 69 100 - 69 - 10028/1.8=9, ~10028=7...(25) HB3 ASN 78 + HB2 GLU 75 OK 57 74 - 77 - ~2358=24, 2359/3.0=20...(20) HB3 ASN 78 + HB3 GLU 75 OK 57 74 - 77 - ~2358=24, 2359/3.0=20...(20) HB2 ASN 85 - HB2 GLN 86 OK 42 96 - 44 - 7493/4.0=15...(10) HB3 ASN 78 - HB2 GLN 86 OK 42 93 - 45 - 7493/4.0=7, 10010/3.0=6...(17) HE3 LYS 88 - HB2 GLU 75 OK 23 85 - 27 - 2359/3.0=3, 3.8/10037=2...(15) HE3 LYS 88 - HB3 GLU 75 OK 23 85 - 26 - 2359/3.0=3, ~2358=2...(15) HE2 LYS 88 - HB2 GLU 75 OK 21 85 - 25 - ~2359=2, 3.8/10037=2...(14) HE2 LYS 88 - HB3 GLU 75 OK 21 84 - 25 - ~2359=2, 3.8/10037=2...(14) HE3 LYS 88 - HB2 GLN 19 OK 20 100 - 20 - 3.8/10037=2, 3.8/10080=2...(9) HE2 LYS 88 - HB2 GLN 19 OK 20 100 - 20 - 3.8/10037=2, 3.8/10080=2...(9) HB2 ASN 85 - HB2 GLU 75 OK 14 77 - 18 - 2359/3.0=5, 4.4/7498=2...(8) HB2 ASN 85 - HB3 GLU 75 OK 14 77 - 18 - 2359/3.0=5, 4.4/7498=2...(8) HE2 LYS 58 - HB2 GLN 86 OK 12 92 - 13 - 10028/1.8=2, ~10038=1...(4) HD3 ARG 66 - HB2 GLN 86 lone 8 91 - 8 - 10028/1.8=1 HE2 LYS 58 - HB2 GLU 75 lone 6 73 - 8 - 9465/3.0=1 HE2 LYS 58 - HB3 GLU 75 lone 6 73 - 8 - 9465/3.0=1 HD3 ARG 66 - HB2 GLU 75 lone 5 72 - 7 - 9721/3.0=2, 2359/3.0=2 HD3 ARG 66 - HB3 GLU 75 lone 5 71 - 7 - 9721/3.0=2, 2359/3.0=2 HB2 ASN 85 - HB2 GLN 19 lone 3 95 - 3 - HE2 LYS 58 - HB2 GLN 19 lone 3 91 - 3 - HD3 ARG 66 - HB2 GLN 19 lone 3 90 - 3 - HB3 ASN 78 - HB2 GLN 19 lone 3 93 - 3 - Peak 10023 from cnoeabs.peaks (3.67, 2.27, 29.86 ppm; 5.00 A): 6 out of 48 assignments used, quality = 0.92: HA LEU 83 + HB2 GLN 86 OK 54 96 - 57 - 10030/4.6=9, 10021/4.0=8...(17) HA GLN 96 + HB2 GLN 86 OK 36 85 - 42 - 10030/4.6=5, 10021/4.0=5...(20) HA LEU 83 + HB2 GLU 75 OK 33 77 - 42 - 10532=5, 10525/4.0=5...(17) HA LEU 83 + HB3 GLU 75 OK 32 77 - 42 - 10532=5, 10525/4.0=5...(17) HA GLN 96 + HB2 GLU 75 OK 24 66 - 36 - 3.0/7209=3, 2631/4.6=3...(19) HA GLN 96 + HB3 GLU 75 OK 24 66 - 36 - 3.0/7209=3, 2631/4.6=3...(19) HA GLN 50 - HB2 GLN 86 OK 22 81 - 27 - 3.0/6584=5, 10021/4.0=5...(8) HA GLN 50 - HB2 GLU 75 OK 16 62 - 26 - 1400/3.0=7, 1393/3.0=4...(8) HA GLN 50 - HB3 GLU 75 OK 16 62 - 26 - 1400/3.0=7, 1393/3.0=4...(8) HA GLU 63 - HB2 GLN 86 OK 15 100 - 15 - 10021/4.0=3, 10026/3.0=2...(6) HA GLN 50 - HB2 GLN 19 OK 15 80 - 18 - 1393/3.0=3, 3.0/6584=3...(7) HA2 GLY 97 - HB2 GLN 86 OK 13 100 - 14 - 3.0/7235=2, 10030/4.6=2...(6) HB3 PHE 79 - HB2 GLN 86 OK 13 100 - 13 - 10021/4.0=3, 10026/3.0=2...(6) HA GLN 96 - HB2 GLN 19 poor 10 85 - 12 - 11258/4.6=2, 3.0/2655=1 HD2 PRO 35 - HB2 GLN 86 poor 10 85 - 11 - 10021/4.0=2, 10025/1.8=1...(4) HA LEU 55 - HB2 GLU 75 poor 9 47 - 20 - ~2357=4, ~7104=3...(8) HA LEU 55 - HB3 GLU 75 poor 9 47 - 20 - ~2357=4, ~7104=3...(8) HA LEU 83 - HB2 GLN 19 lone 8 95 - 8 - 3.8/10567=1 HB3 SER 34 - HB2 GLN 86 lone 6 94 - 6 - 9124/1.8=2, ~8231=2 HB3 PHE 79 - HB2 GLU 75 lone 5 85 - 6 - HB3 PHE 79 - HB3 GLU 75 lone 5 84 - 6 - HA LEU 55 - HB2 GLN 86 lone 5 63 - 7 - 10021/4.0=1, 10030/4.6=1 HB3 SER 38 - HB2 GLN 86 lone 5 77 - 6 - HA2 GLY 97 - HB2 GLU 75 lone 4 84 - 5 - 3.0/7235=2, ~7235=1 HA2 GLY 97 - HB3 GLU 75 lone 4 84 - 5 - 3.0/7235=2, ~7235=1 HA GLU 63 - HB2 GLU 75 lone 4 85 - 5 - HA GLU 63 - HB3 GLU 75 lone 4 84 - 5 - HB3 PHE 79 - HB2 GLN 19 lone 4 100 - 4 - HA GLU 63 - HB2 GLN 19 lone 4 100 - 4 - HB3 SER 9 - HB2 GLN 19 lone 3 89 - 3 - HB2 SER 9 - HB2 GLN 19 lone 3 86 - 3 - HB3 SER 9 - HB2 GLN 86 lone 3 90 - 3 - HB2 SER 9 - HB2 GLN 86 lone 2 87 - 3 - HA2 GLY 97 - HB2 GLN 19 lone 2 100 - 2 - HB3 SER 34 - HB2 GLN 19 lone 2 93 - 2 - HD2 PRO 35 - HB2 GLU 75 lone 2 66 - 3 - HD2 PRO 35 - HB3 GLU 75 lone 2 66 - 3 - HB3 SER 38 - HB2 GLU 75 lone 2 59 - 4 - HB3 SER 38 - HB3 GLU 75 lone 2 59 - 4 - HA LEU 55 - HB2 GLN 19 lone 2 63 - 3 - HD2 PRO 35 - HB2 GLN 19 lone 2 85 - 2 - HB3 SER 9 - HB2 GLU 75 lone 2 71 - 2 - HB3 SER 9 - HB3 GLU 75 lone 2 70 - 2 - HB2 SER 9 - HB2 GLU 75 lone 2 68 - 2 - HB2 SER 9 - HB3 GLU 75 lone 2 68 - 2 - HB3 SER 34 - HB2 GLU 75 lone 1 75 - 2 - HB3 SER 34 - HB3 GLU 75 lone 1 75 - 2 - HB3 SER 38 - HB2 GLN 19 lone 1 77 - 2 - Peak 10025 from cnoeabs.peaks (3.69, 1.83, 29.86 ppm; 4.65 A): 3 out of 20 assignments used, quality = 0.95: HD2 PRO 35 + HB3 GLU 110 OK 80 99 - 81 - ~3055=9, 2.3/3062=9...(31) HA LEU 83 + HB3 GLN 86 OK 58 100 - 58 - 3.8/10039=10...(16) HA GLU 63 + HB3 GLU 110 OK 37 94 - 39 - 3.0/3062=5, 4.1/8399=4...(14) HA GLN 96 - HB3 GLN 86 OK 34 100 - 35 - 10030/4.6=5, 10021/4.0=5...(15) HA GLN 50 - HB3 GLN 86 OK 24 99 - 25 - 10021/4.0=5, 1399/3.0=3...(8) HA GLU 63 - HB3 GLN 86 OK 17 96 - 18 - 10021/4.0=3, 10026/3.0=2...(7) HD2 PRO 35 - HB3 GLN 86 OK 13 100 - 13 - 10021/4.0=2, 10030/4.6=1 HA GLN 96 - HB3 GLU 110 OK 13 99 - 13 - ~2644=1 HA LEU 83 - HB3 GLU 110 OK 13 99 - 13 - 3.8/10039=3, 3.7/10038=1 HB3 SER 34 - HB3 GLU 110 OK 13 62 - 20 - 1.8/8231=6, 9124=4...(6) HB3 PHE 79 - HB3 GLN 86 OK 12 88 - 13 - 10021/4.0=3...(5) HA LEU 55 - HB3 GLU 110 OK 10 92 - 11 - 3.6/6724=4, ~6695=1 HA2 GLY 97 - HB3 GLN 86 poor 10 87 - 11 - 10030/4.6=2, ~7235=1...(5) HA LEU 55 - HB3 GLN 86 lone 7 94 - 8 - 10021/4.0=1, 10030/4.6=1 HA GLN 50 - HB3 GLU 110 lone 7 98 - 7 - 1398/3.6=1 HB3 SER 38 - HB3 GLN 86 lone 5 99 - 5 - HB3 SER 34 - HB3 GLN 86 lone 4 63 - 7 - 1.8/8231=2, 9124=1 HB3 PHE 79 - HB3 GLU 110 lone 3 86 - 4 - HA2 GLY 97 - HB3 GLU 110 lone 3 85 - 4 - HB3 SER 38 - HB3 GLU 110 lone 2 97 - 2 - Peak 10026 from cnoeabs.peaks (3.67, 2.50, 34.08 ppm; 5.10 A): 7 out of 22 assignments used, quality = 0.79: HA LEU 83 + HG3 GLN 86 OK 44 91 - 49 - 10695/3.5=11...(14) HA GLN 96 + HG3 GLN 86 OK 27 77 - 35 - 10030/3.5=6, 3.0/10644=4...(13) HA GLN 50 + HG3 GLN 86 OK 17 71 - 24 - ~6585=5, 10021/5.0=4...(8) HA GLU 63 + HG3 GLN 86 OK 14 99 - 14 - 3.0/10018=3, 10021/5.0=2...(6) HB3 PHE 79 + HG3 GLN 81 OK 12 96 - 12 - 11094/3.5=5, 11093/3.5=4 HA2 GLY 97 + HG3 GLN 86 OK 11 100 - 11 - 10030/3.5=2, ~7235=2...(5) HB3 PHE 79 + HG3 GLN 86 OK 11 100 - 11 - 10021/5.0=3, 10030/3.5=2...(4) HA LEU 83 - HG3 GLN 81 poor 9 84 - 11 - 3.0/3361=2, ~7063=2, 3.6/6682=1 HD2 PRO 35 - HG3 GLN 86 lone 7 77 - 9 - 10030/3.5=1, 10021/5.0=1...(4) HB3 SER 34 - HG3 GLN 86 lone 5 98 - 5 - 9124/3.0=2, ~8231=1 HA GLN 50 - HG3 GLN 81 lone 5 65 - 8 - 1396/3.5=2, 1399=1 HA GLN 96 - HG3 GLN 81 lone 5 70 - 7 - 3.0/10644=1 HA GLU 63 - HG3 GLN 81 lone 5 95 - 5 - 3.0/10018=1 HB3 SER 38 - HG3 GLN 86 lone 5 68 - 7 - 4.6/6474=2 HB3 SER 9 - HG3 GLN 81 lone 3 89 - 3 - HB2 SER 9 - HG3 GLN 81 lone 3 87 - 3 - HB3 SER 9 - HG3 GLN 86 lone 3 95 - 3 - HB2 SER 9 - HG3 GLN 86 lone 2 93 - 3 - HB3 SER 38 - HG3 GLN 81 lone 2 61 - 4 - 4.6/6474=2 HA2 GLY 97 - HG3 GLN 81 lone 2 96 - 2 - HB3 SER 34 - HG3 GLN 81 lone 2 92 - 2 - HD2 PRO 35 - HG3 GLN 81 lone 2 70 - 2 - Peak 10027 from cnoeabs.peaks (2.90, 2.50, 34.08 ppm; 4.65 A): 5 out of 16 assignments used, quality = 0.97: HB2 ASN 85 + HG3 GLN 86 OK 62 100 - 63 - 4.4/7501=20...(12) HE3 LYS 88 + HG3 GLN 86 OK 47 96 - 49 - 10028/3.0=7, 10029/3.5=6...(16) HB3 ASN 78 + HG3 GLN 86 OK 46 100 - 46 - 10010=6, 10029/3.5=6...(18) HB2 ASN 85 + HG3 GLN 81 OK 45 96 - 47 - 3.5/10012=12...(8) HE2 LYS 88 + HG3 GLN 86 OK 45 92 - 49 - 10028/3.0=7, 10029/3.5=6...(16) HB3 ASN 78 - HG3 GLN 81 OK 34 96 - 36 - ~10610=8, ~9989=7...(8) HD3 ARG 66 - HG3 GLN 81 OK 22 96 - 23 - 9721/3.0=5, ~9723=4...(8) HD3 ARG 66 - HG3 GLN 86 lone 7 100 - 7 - HE2 LYS 58 - HG3 GLN 86 lone 6 65 - 10 - 3.0/10042=1, 10028/3.0=1 HE3 LYS 88 - HG3 GLN 81 lone 5 90 - 5 - HE2 LYS 88 - HG3 GLN 81 lone 4 85 - 5 - HB2 PHE 104 - HG3 GLN 86 lone 4 71 - 6 - 10031/3.5=1 HB3 PHE 104 - HG3 GLN 86 lone 4 68 - 5 - 10031/3.5=1 HB2 PHE 104 - HG3 GLN 81 lone 3 65 - 4 - HB3 PHE 104 - HG3 GLN 81 lone 2 61 - 4 - HE2 LYS 58 - HG3 GLN 81 lone 2 59 - 4 - Peak 10028 from cnoeabs.peaks (2.89, 1.83, 29.86 ppm; 4.53 A): 4 out of 12 assignments used, quality = 0.95: HE3 LYS 88 + HB3 GLN 86 OK 65 99 - 66 - 3.8/10038=9, 10089=8...(22) HE2 LYS 88 + HB3 GLN 86 OK 64 98 - 66 - 3.8/10038=9, 10089=8...(22) HB2 ASN 85 + HB3 GLN 86 OK 39 99 - 39 - 4.4/7499=19, 10010/3.0=8...(8) HB3 ASN 78 + HB3 GLN 86 OK 38 99 - 38 - 7493/4.0=6, 10010/3.0=5...(16) HE3 LYS 88 - HB3 GLU 110 OK 23 98 - 24 - 3.8/10038=4, 3.8/10670=3...(9) HE2 LYS 88 - HB3 GLU 110 OK 23 97 - 24 - 3.8/10038=4, 3.8/10670=3...(9) HE2 LYS 58 - HB3 GLN 86 OK 10 81 - 12 - 3.0/10038=1 HD3 ARG 66 - HB3 GLU 110 lone 9 96 - 10 - 9524/1736=2, 9522/1729=2 HE2 LYS 58 - HB3 GLU 110 poor 8 79 - 11 - 3.0/10038=2, ~1816=2, 6.1/3058=1 HD3 ARG 66 - HB3 GLN 86 lone 8 98 - 8 - HB2 ASN 85 - HB3 GLU 110 lone 5 98 - 5 - 4.4/7499=3 HB3 ASN 78 - HB3 GLU 110 lone 4 97 - 4 - Peak 10037 from cnoeabs.peaks (1.33, 2.27, 29.86 ppm; 4.49 A): 5 out of 28 assignments used, quality = 0.91: HG3 LYS 88 + HB2 GLN 86 OK 70 99 - 71 - 10038/1.8=13, 10081=8...(27) HG LEU 83 + HB2 GLN 86 OK 42 91 - 47 - ~10039=10, ~10566=9...(11) HG3 LYS 88 + HB2 GLN 19 OK 23 99 - 23 - 3436/3.0=3, 10081=2...(11) HG3 LYS 88 + HB2 GLU 75 OK 21 83 - 25 - 10081=3, 10081/1.8=2...(11) HG3 LYS 88 + HB3 GLU 75 OK 21 82 - 25 - 10081=3, 10081/1.8=2...(11) QB ALA 93 - HB2 GLU 75 OK 14 75 - 19 - 10099/4.6=4, 10097/4.0=4...(6) QB ALA 93 - HB3 GLU 75 OK 14 75 - 19 - 10099/4.6=4, 10097/4.0=4...(6) QB ALA 93 - HB2 GLN 86 OK 14 94 - 15 - 10094/1.8=3, 10097/4.0=2...(5) HG LEU 83 - HB2 GLU 75 OK 11 72 - 15 - 3.7/10532=3, 10538/4.0=3...(6) HG LEU 83 - HB3 GLU 75 OK 11 71 - 15 - 3.7/10532=3, 10538/4.0=3...(6) HG LEU 83 - HB2 GLN 19 lone 9 90 - 10 - 2.1/10567=1, ~10581=1...(4) HD3 LYS 58 - HB2 GLN 86 poor 9 75 - 11 - 10038/1.8=2, 10042/3.0=1 HB2 LYS 13 - HB2 GLN 86 lone 8 90 - 9 - 10038/1.8=2, 4.9/3339=1 QB ALA 93 - HB2 GLN 19 lone 5 93 - 5 - 3.6/7184=1 HB3 LYS 98 - HB2 GLN 19 lone 5 91 - 5 - HB3 LYS 98 - HB2 GLN 86 lone 4 92 - 5 - HD3 LYS 58 - HB2 GLU 75 lone 4 57 - 6 - HD3 LYS 58 - HB3 GLU 75 lone 4 57 - 6 - HG2 ARG 66 - HB2 GLN 86 lone 3 59 - 5 - HB2 LYS 13 - HB2 GLU 75 lone 3 71 - 4 - HB2 LYS 13 - HB3 GLU 75 lone 3 70 - 4 - HB3 LYS 98 - HB2 GLU 75 lone 2 73 - 3 - HB3 LYS 98 - HB3 GLU 75 lone 2 73 - 3 - HG2 ARG 66 - HB2 GLU 75 lone 2 44 - 5 - HG2 ARG 66 - HB3 GLU 75 lone 2 44 - 5 - HD3 LYS 58 - HB2 GLN 19 lone 2 75 - 2 - HG2 ARG 66 - HB2 GLN 19 lone 2 59 - 3 - HB2 LYS 13 - HB2 GLN 19 lone 1 89 - 2 - Peak 10038 from cnoeabs.peaks (1.33, 1.83, 29.86 ppm; 4.19 A): 5 out of 16 assignments used, quality = 0.87: HG3 LYS 88 + HB3 GLN 86 OK 65 98 - 67 - 10086=11, 1.8/10670=8...(22) HG LEU 83 + HB3 GLN 86 OK 37 94 - 40 - 2.1/10566=12...(11) HG3 LYS 88 + HB3 GLU 110 OK 27 97 - 27 - 10086=4, 3445/3.6=4...(10) HD3 LYS 58 + HB3 GLU 110 OK 11 79 - 14 - 1816/3.0=3, ~1783=2...(5) QB ALA 93 + HB3 GLN 86 OK 10 91 - 11 - 10094=3, 10097/4.0=2 HG3 LYS 31 - HB3 GLN 86 poor 9 63 - 14 - 868/3.0=2, 3.9/3344=2...(5) HG LEU 83 - HB3 GLU 110 lone 9 92 - 10 - 2.1/10566=3, 2.1/10039=1 HD3 LYS 58 - HB3 GLN 86 poor 9 81 - 11 - 10042/3.0=1 QB ALA 93 - HB3 GLU 110 lone 9 89 - 10 - 10094=2, 10094/1.8=1, ~2583=1 HB2 LYS 13 - HB3 GLN 86 lone 8 85 - 9 - 4.9/3348=1 HD3 LYS 84 - HB3 GLN 86 poor 6 61 - 11 - 10050/4.6=3, 1.8/10670=1 HB3 LYS 98 - HB3 GLN 86 lone 3 88 - 4 - HB2 LYS 13 - HB3 GLU 110 lone 3 84 - 3 - HG3 LYS 31 - HB3 GLU 110 lone 2 62 - 3 - HD3 LYS 84 - HB3 GLU 110 lone 2 60 - 3 - HB3 LYS 98 - HB3 GLU 110 lone 1 86 - 2 - Peak 10039 from cnoeabs.peaks (0.56, 1.83, 29.86 ppm; 4.99 A): 5 out of 8 assignments used, quality = 0.89: QD2 LEU 83 + HB3 GLN 86 OK 73 100 - 73 - 10583/4.6=19, 10566=17...(23) QD1 LEU 83 + HB3 GLN 86 OK 33 61 - 54 - 2.1/10566=15...(12) QD2 LEU 83 + HB3 GLU 110 OK 19 99 - 19 - 10566=4, 2.1/10038=2...(7) QD1 ILE 77 + HB3 GLU 110 OK 13 88 - 15 - 2462/3.6=5, 5.0/7091=2...(4) QD1 ILE 77 + HB3 GLN 86 OK 13 90 - 14 - 10049/4.6=2, 10046/4.6=2...(4) HB2 PRO 43 - HB3 GLN 86 poor 10 92 - 10 - 10049/4.6=2, 10046/4.6=1 HB2 PRO 43 - HB3 GLU 110 lone 9 90 - 10 - QD1 LEU 83 - HB3 GLU 110 poor 7 60 - 12 - 2.1/10566=4, 2.1/10038=2 Peak 10040 from cnoeabs.peaks (1.34, 2.29, 34.08 ppm; 5.10 A): 5 out of 40 assignments used, quality = 0.95: HG3 LYS 88 + HG2 GLN 86 OK 64 91 - 71 - 10038/3.0=12...(25) HG LEU 83 + HG2 GLN 86 OK 50 99 - 51 - ~10039=10, ~10566=9...(12) QB ALA 93 + HG2 GLN 96 OK 46 61 - 76 - 10094/3.0=16, ~2650=12...(17) HG3 LYS 88 + HG2 GLN 96 OK 32 74 - 43 - 10137/3.0=8, 10136/3.0=4...(16) HG3 LYS 88 + HG2 GLN 89 OK 29 48 - 62 - 3445/4.9=13, 3436/4.0=11...(26) HG LEU 83 - HG2 GLN 96 OK 23 85 - 27 - 10592/3.5=4, 10137/3.0=4...(12) HG LEU 83 - HG2 GLN 72 OK 19 72 - 26 - ~9881=8, ~8476=4...(8) QB ALA 64 - HG2 GLN 96 OK 17 56 - 31 - ~2640=5, ~2650=5...(11) HG LEU 83 - HG2 GLN 89 OK 15 56 - 26 - ~10583=5, 7571/4.9=4...(9) HD3 LYS 58 - HG2 GLN 86 OK 13 93 - 14 - 10042/1.8=2, 10038/3.0=2...(5) HD3 LYS 84 - HG2 GLN 86 OK 11 79 - 14 - 10050/4.9=4, 10042/1.8=2...(5) HG3 LYS 31 - HG2 GLN 86 OK 10 81 - 13 - 868/4.1=2, 10050/4.9=2...(5) QB ALA 93 - HG2 GLN 86 OK 10 77 - 13 - 10094/3.0=3, 10097/5.0=2...(4) HG3 LYS 84 - HG2 GLN 86 OK 10 71 - 14 - 10050/4.9=4, 10042/1.8=2 HD3 LYS 58 - HG2 GLN 96 poor 9 76 - 12 - 9565/4.2=3, 10137/3.0=2...(4) HB2 LYS 13 - HG2 GLN 86 poor 9 70 - 12 - 10038/3.0=2, 4.9/3357=1...(6) HB3 LYS 98 - HG2 GLN 96 poor 8 58 - 14 - 10139/4.9=5, 10137/3.0=2...(5) QB ALA 64 - HG2 GLN 86 lone 6 71 - 9 - 10042/1.8=1, 8406/3.0=1 HG3 LYS 88 - HG2 GLN 72 lone 6 62 - 9 - QB ALA 93 - HG2 GLN 89 poor 5 38 - 14 - 10094/3.0=2, 7571/4.9=2...(6) QB ALA 64 - HG2 GLN 72 poor 5 46 - 10 - 9691/1.8=3, ~9690=3, ~10491=2 HB3 LYS 98 - HG2 GLN 86 lone 4 73 - 6 - HB2 LYS 13 - HG2 GLN 96 lone 4 54 - 7 - 10137/3.0=2, 10139/4.9=1 HD3 LYS 58 - HG2 GLN 89 lone 4 50 - 7 - QB ALA 93 - HG2 GLN 72 lone 3 50 - 7 - 4.9/9872=2 HG3 LYS 84 - HG2 GLN 96 lone 3 56 - 5 - HD3 LYS 84 - HG2 GLN 96 lone 3 62 - 4 - HB3 LYS 98 - HG2 GLN 72 lone 3 48 - 5 - HG3 LYS 31 - HG2 GLN 96 lone 2 64 - 4 - HB2 LYS 13 - HG2 GLN 72 lone 2 45 - 5 - HG3 LYS 84 - HG2 GLN 72 lone 2 46 - 5 - HG3 LYS 31 - HG2 GLN 72 lone 2 53 - 4 - HG3 LYS 31 - HG2 GLN 89 lone 2 40 - 5 - QB ALA 64 - HG2 GLN 89 lone 2 35 - 6 - HD3 LYS 84 - HG2 GLN 72 lone 2 52 - 4 - HD3 LYS 58 - HG2 GLN 72 lone 2 64 - 3 - HD3 LYS 84 - HG2 GLN 89 lone 2 39 - 4 - HB3 LYS 98 - HG2 GLN 89 lone 1 36 - 4 - 7571/4.9=1 HG3 LYS 84 - HG2 GLN 89 lone 1 35 - 4 - HB2 LYS 13 - HG2 GLN 89 lone 1 34 - 3 - Peak 10042 from cnoeabs.peaks (1.35, 2.50, 34.08 ppm; 5.49 A): 7 out of 24 assignments used, quality = 0.89: HG3 LYS 88 + HG3 GLN 86 OK 57 85 - 67 - 10038/3.0=13...(19) HG LEU 83 + HG3 GLN 86 OK 51 100 - 52 - ~10039=11, ~10566=11...(11) HD3 LYS 58 + HG3 GLN 86 OK 14 96 - 15 - 10038/3.0=2, 10050/4.9=1...(6) HG LEU 17 + HG3 GLN 81 OK 12 57 - 22 - 11145/3.5=4, 10299/3.5=3...(10) HG3 LYS 84 + HG3 GLN 86 OK 12 79 - 15 - 10050/4.9=5, 5.1/6682=2 HG3 LYS 31 + HG3 GLN 86 OK 12 87 - 14 - 868/4.1=3, 10050/4.9=3...(5) HD3 LYS 84 + HG3 GLN 86 OK 11 85 - 13 - 10050/4.9=5, 6.2/6682=1...(5) HB2 LYS 13 - HG3 GLN 81 poor 10 56 - 18 - 4.9/327=3, 3.8/305=3...(9) QB ALA 93 - HG3 GLN 86 poor 9 70 - 13 - 10094/3.0=3, 10097/5.0=2...(5) QB ALA 64 - HG3 GLN 86 poor 9 79 - 11 - 5.0/10026=2, 8406/3.0=1...(6) HG LEU 83 - HG3 GLN 81 lone 8 96 - 8 - 3.7/10026=2, 5.1/3361=1 HB2 LYS 13 - HG3 GLN 86 poor 8 61 - 13 - 10038/3.0=2, 4.9/327=1...(7) HD3 LYS 58 - HG3 GLN 81 lone 7 91 - 7 - 1815/3.5=2 HG LEU 17 - HG3 GLN 86 poor 7 63 - 10 - HD3 LYS 84 - HG3 GLN 81 lone 7 79 - 8 - ~10608=1 HG3 LYS 84 - HG3 GLN 81 lone 6 72 - 8 - 5.1/6682=1 QB ALA 64 - HG3 GLN 81 lone 6 72 - 8 - 9691/3.0=2, ~9690=1 HG3 LYS 88 - HG3 GLN 81 lone 5 79 - 7 - 10038/3348=1 QB ALA 93 - HG3 GLN 81 lone 4 63 - 6 - 4.9/10604=1 HB3 LYS 98 - HG3 GLN 86 lone 3 65 - 5 - HG3 LYS 31 - HG3 GLN 81 lone 3 80 - 3 - QB ALA 3 - HG3 GLN 86 lone 2 59 - 3 - HB3 LYS 98 - HG3 GLN 81 lone 2 59 - 3 - QB ALA 3 - HG3 GLN 81 lone 1 54 - 2 - Peak 10052 from cnoeabs.peaks (3.80, 4.28, 53.92 ppm; 4.08 A): 0 out of 11 assignments used, low quality = 0.37: HA LYS 84 - HA ASN 87 OK 37 100 - 37 - 10051/2.9=15...(8) HB3 TRP 16 - HA ASN 87 poor 9 92 - 10 - 10051/2.9=3, 1.8/3373=2...(5) HA ALA 73 - HA ASN 87 lone 9 98 - 9 - 10051/2.9=4, 10053/3.6=3 HB2 PHE 79 - HA ASN 87 lone 5 99 - 6 - 10053/3.6=2, 10051/2.9=2 HA LYS 98 - HA ASN 87 lone 4 98 - 5 - 10051/2.9=2, 10053/3.6=2 HB2 SER 105 - HA ASN 87 lone 4 98 - 4 - 10051/2.9=1 HB3 SER 105 - HA ASN 87 lone 4 97 - 4 - 10051/2.9=1 HA3 GLY 32 - HA ASN 87 lone 4 65 - 5 - 1.8/10672=2, 10051/2.9=1 HA TRP 80 - HA ASN 87 lone 2 82 - 2 - HA ARG 44 - HA ASN 87 lone 1 79 - 2 - HA3 GLY 97 - HA ASN 87 lone 1 77 - 1 - Peak 10058 from cnoeabs.peaks (2.28, 3.11, 36.95 ppm; 4.74 A): 5 out of 30 assignments used, quality = 0.92: HB2 GLN 86 + HB3 ASN 87 OK 52 98 - 54 - 4.6/7532=19, 3335/3.0=9...(10) HG2 GLN 86 + HB3 ASN 87 OK 49 100 - 49 - 4.9/7532=18, 3353/3.0=10...(9) HB3 GLN 72 + HB3 ASN 71 OK 38 98 - 39 - 4.0/6993=21, ~9853=8...(7) HG2 GLN 72 + HB3 ASN 71 OK 33 92 - 36 - 2303/4.4=17, ~9853=11...(6) HB2 GLN 19 + HB3 ASN 71 OK 24 92 - 27 - ~3141=13, ~2255=5...(5) HG2 GLU 101 - HB3 ASN 71 OK 16 98 - 17 - 2870/4.4=6, 4.9/10198=6 HG3 GLU 101 - HB3 ASN 71 OK 16 98 - 17 - 2870/4.4=6, 4.9/10198=6 HB3 GLN 49 - HB3 ASN 87 OK 15 81 - 18 - 4.3/3390=6, 1372/4.3=6...(5) HG2 GLN 49 - HB3 ASN 87 OK 14 92 - 15 - 1380/4.3=7, 7526/4.0=3...(5) HB3 GLU 75 - HB3 ASN 71 OK 13 97 - 14 - 2294/4.4=5, ~9853=3...(4) HB2 GLU 75 - HB3 ASN 71 OK 13 97 - 14 - 2294/4.4=5, ~9853=3...(4) HG2 GLN 86 - HB3 ASN 71 OK 11 97 - 12 - 4.9/7532=5, 2303/4.4=1 HB2 GLN 86 - HB3 ASN 71 OK 11 94 - 12 - 4.6/7532=6, 3.0/3385=1 HB3 GLN 72 - HB3 ASN 87 lone 9 100 - 9 - 4.0/6993=5 HB3 GLU 75 - HB3 ASN 87 lone 8 100 - 8 - 3342/4.0=2, 10069/4.3=1 HB2 GLU 75 - HB3 ASN 87 lone 8 99 - 8 - 3342/4.0=2, 10069/4.3=1 HG3 GLU 54 - HB3 ASN 71 lone 8 91 - 8 - 9466/3.0=3, ~9467=2, 6998/4.4=1 HG2 GLN 72 - HB3 ASN 87 lone 8 96 - 8 - 5.1/6993=4, 3360/4.0=1 HB2 GLN 19 - HB3 ASN 87 lone 7 96 - 7 - 10069/4.3=1, 3342/4.0=1 HG2 GLN 96 - HB3 ASN 87 lone 6 98 - 6 - 10069/4.3=2, 3360/4.0=2 HG2 GLN 89 - HB3 ASN 87 lone 5 73 - 7 - 10069/4.3=3, 3360/4.0=1 HG2 GLU 101 - HB3 ASN 87 lone 4 100 - 4 - 4.9/10198=1 HG3 GLU 101 - HB3 ASN 87 lone 4 100 - 4 - 4.9/10198=1 HG2 GLN 89 - HB3 ASN 71 lone 4 69 - 5 - ~10091=2 HB3 GLN 49 - HB3 ASN 71 lone 3 76 - 4 - HG2 GLN 96 - HB3 ASN 71 lone 3 94 - 4 - HG3 GLU 54 - HB3 ASN 87 lone 3 95 - 3 - 10069/4.3=1 HG2 GLN 49 - HB3 ASN 71 lone 3 88 - 4 - HG3 GLU 94 - HB3 ASN 87 lone 3 85 - 4 - HG3 GLU 94 - HB3 ASN 71 lone 3 81 - 3 - 2863/4.4=1 Peak 10061 from cnoeabs.peaks (3.68, 1.39, 35.33 ppm; 4.35 A): 3 out of 12 assignments used, quality = 0.93: HA LEU 83 + HB2 LYS 88 OK 80 100 - 81 - 3.8/10072=23...(29) HA GLN 50 + HB2 LYS 88 OK 42 95 - 45 - 3.0/3402=10, ~3413=6...(12) HA GLN 96 + HB2 LYS 88 OK 36 97 - 37 - 10063/1.8=5, ~10137=3...(18) HA GLU 63 - HB2 LYS 88 OK 24 99 - 25 - 1964/1.8=5, 3.0/9659=3...(8) HB3 PHE 79 - HB2 LYS 88 OK 14 96 - 14 - 11096/10072=4...(3) HA LEU 55 - HB2 LYS 88 OK 12 84 - 14 - 10063/1.8=2, 10054/3.9=1...(4) HA2 GLY 97 - HB2 LYS 88 poor 10 96 - 10 - ~10139=2, ~665=1...(4) HD2 PRO 35 - HB2 LYS 88 lone 8 97 - 8 - 10063/1.8=1 HB3 SER 38 - HB2 LYS 88 lone 5 93 - 5 - HB3 SER 9 - HB2 LYS 88 lone 3 71 - 4 - HB2 SER 9 - HB2 LYS 88 lone 3 68 - 4 - HB3 SER 34 - HB2 LYS 88 lone 2 79 - 3 - Peak 10062 from cnoeabs.peaks (4.27, 1.69, 35.33 ppm; 4.88 A): 5 out of 20 assignments used, quality = 0.94: HA ALA 24 + HB VAL 25 OK 64 84 - 76 - 654/3.8=31, 8939/2.1=15...(15) HA ASN 87 + HB3 LYS 88 OK 53 99 - 54 - 3376/3.9=29...(6) HA LYS 31 + HB3 LYS 88 OK 33 59 - 55 - 3.9/870=9, 3.9/859=9...(20) HA GLN 86 + HB3 LYS 88 OK 32 65 - 49 - 3.0/10087=9, 7550/3.9=7...(14) HA ILE 28 + HB VAL 25 OK 25 83 - 30 - 9023/4.4=8, ~6362=4...(10) HA LEU 109 - HB3 LYS 88 OK 17 99 - 17 - 3.6/3423=4, 7550/3.9=2 HA VAL 102 - HB VAL 25 OK 15 69 - 22 - 6303/3.8=4, 9023/4.4=2...(11) HA ALA 24 - HB3 LYS 88 OK 15 94 - 16 - 3.6/6306=3, 10314=2...(5) HA LEU 109 - HB VAL 25 OK 12 90 - 13 - 6303/3.8=1, 3001/2.1=1, ~8944=1 HA ILE 28 - HB3 LYS 88 lone 9 93 - 9 - HA ASN 87 - HB VAL 25 lone 7 91 - 8 - 3.6/3413=4, 10672/3394=1 HA VAL 29 - HB VAL 25 poor 7 56 - 12 - ~6371=3, ~11210=2...(4) HA SER 38 - HB VAL 25 lone 5 65 - 8 - ~6462=3, 6303/3.8=1 HA LYS 31 - HB VAL 25 lone 5 51 - 9 - 3.6/6405=1 HA VAL 102 - HB3 LYS 88 lone 4 79 - 5 - HA SER 38 - HB3 LYS 88 lone 3 75 - 4 - HA VAL 29 - HB3 LYS 88 lone 3 65 - 4 - HA GLN 86 - HB VAL 25 lone 2 56 - 3 - HA3 GLY 106 - HB VAL 25 lone 1 54 - 2 - HA3 GLY 106 - HB3 LYS 88 lone 1 63 - 1 - Peak 10063 from cnoeabs.peaks (3.69, 1.69, 35.33 ppm; 4.26 A): 4 out of 20 assignments used, quality = 0.94: HA LEU 83 + HB3 LYS 88 OK 77 100 - 78 - 3.8/10073=22...(24) HA GLN 50 + HB3 LYS 88 OK 44 99 - 44 - 3.0/3413=9, ~3402=7...(12) HA GLN 96 + HB3 LYS 88 OK 38 100 - 38 - 10061/1.8=5, ~10137=3...(20) HA GLU 63 + HB3 LYS 88 OK 25 96 - 26 - 1964=4, 10061/1.8=4...(10) HA LEU 55 - HB VAL 25 OK 18 84 - 21 - 3.9/8150=5, 3.9/8943=3...(6) HA LEU 55 - HB3 LYS 88 OK 16 94 - 17 - 3.9/8150=2, 10061/1.8=2...(5) HB3 PHE 79 - HB3 LYS 88 OK 12 88 - 14 - 10579/10073=3...(4) HA LEU 83 - HB VAL 25 OK 11 93 - 12 - 3.8/10073=3, 3.0/11175=2 HA GLU 63 - HB VAL 25 OK 10 86 - 12 - 1964=2, 3.6/9689=2 HD2 PRO 35 - HB VAL 25 OK 10 92 - 11 - 9138/4.4=6, 4.8/670=2 HA GLN 96 - HB VAL 25 lone 9 92 - 10 - 3.6/665=1 HA2 GLY 97 - HB3 LYS 88 poor 9 87 - 10 - ~10139=2, 3.0/665=2, 10061/1.8=2 HD2 PRO 35 - HB3 LYS 88 lone 9 100 - 9 - 10061/1.8=1 HB3 SER 38 - HB3 LYS 88 lone 5 99 - 5 - HA2 GLY 97 - HB VAL 25 lone 4 76 - 6 - 3.0/665=1 HA GLN 50 - HB VAL 25 lone 4 91 - 5 - HB3 SER 38 - HB VAL 25 lone 4 90 - 5 - 9184/8263=1 HB3 SER 34 - HB VAL 25 lone 4 54 - 7 - 953/4.4=4, 4.0/670=2 HB3 PHE 79 - HB VAL 25 lone 3 78 - 4 - HB3 SER 34 - HB3 LYS 88 lone 2 63 - 3 - Peak 10064 from cnoeabs.peaks (3.69, 1.20, 24.94 ppm; 6.00 A): 3 out of 24 assignments used, quality = 0.99: HA LEU 83 + HG2 LYS 88 OK 93 100 - 93 - 11197/4.9=22...(30) HA GLN 50 + HG2 LYS 88 OK 62 98 - 64 - 3.0/3424=13, ~3435=12...(13) HA GLN 96 + HG2 LYS 88 OK 56 99 - 57 - ~10137=8, ~10136=7...(20) HA GLU 63 - HG2 LYS 88 OK 28 98 - 28 - 1964/3.0=5, 10061/3.0=5...(10) HA LEU 83 - HG13 ILE 23 OK 25 45 - 55 - ~11175=9, 3.8/10568=6...(18) HA LEU 55 - HG2 LYS 88 OK 20 90 - 23 - 10912/3.8=3, 10912/3.8=2...(8) HA GLU 63 - HG13 ILE 23 OK 19 42 - 46 - 1964/1.8=9, ~627=7...(11) HB3 PHE 79 - HG2 LYS 88 OK 19 93 - 21 - 11096/10074=3...(9) HA LEU 55 - HG13 ILE 23 OK 18 36 - 50 - ~617=5, ~1675=5, ~1666=5...(22) HA2 GLY 97 - HG2 LYS 88 OK 16 92 - 18 - ~10139=5, 10061/3.0=2...(5) HD2 PRO 35 - HG13 ILE 23 OK 14 43 - 31 - 963/3.0=4, ~971=3...(11) HD2 PRO 35 - HG2 LYS 88 OK 12 99 - 12 - 10061/3.0=2, 10054/4.9=1 HB3 SER 38 - HG2 LYS 88 lone 8 96 - 8 - HA GLN 96 - HG13 ILE 23 poor 6 43 - 13 - ~2653=1, ~10311=1...(4) HB3 PHE 79 - HG13 ILE 23 poor 4 38 - 12 - ~8907=2, ~8919=2...(4) HB3 SER 9 - HG2 LYS 88 lone 4 63 - 6 - HA GLN 50 - HG13 ILE 23 lone 4 42 - 9 - HB2 SER 9 - HG2 LYS 88 lone 4 59 - 6 - HB3 SER 34 - HG2 LYS 88 lone 3 71 - 4 - HA2 GLY 97 - HG13 ILE 23 lone 3 37 - 7 - ~7233=2 HB3 SER 38 - HG13 ILE 23 lone 2 40 - 5 - HB3 SER 34 - HG13 ILE 23 lone 2 26 - 6 - HB3 SER 9 - HG13 ILE 23 lone 1 23 - 6 - HB2 SER 9 - HG13 ILE 23 lone 1 21 - 6 - Peak 10066 from cnoeabs.peaks (3.69, 1.52, 28.76 ppm; 4.58 A): 3 out of 20 assignments used, quality = 0.96: HA LEU 83 + HD3 LYS 88 OK 74 100 - 74 - 3.8/10085=13...(25) HA LEU 83 + HD2 LYS 88 OK 74 100 - 74 - 3.8/10085=13...(25) HA GLN 50 + HD3 LYS 88 OK 39 99 - 40 - ~3435=6, 10061/3.7=5...(12) HA GLN 50 - HD2 LYS 88 OK 39 99 - 40 - ~3435=6, 10061/3.7=5...(12) HA GLN 96 - HD2 LYS 88 OK 34 100 - 34 - 10061/3.7=4, ~10137=4...(14) HA GLN 96 - HD3 LYS 88 OK 34 100 - 34 - 10061/3.7=4, ~10137=4...(14) HA LEU 55 - HD3 LYS 88 OK 15 94 - 16 - 10912/3.0=2, 10912/3.0=2...(6) HA LEU 55 - HD2 LYS 88 OK 15 94 - 16 - 10912/3.0=2, 10912/3.0=2...(6) HA GLU 63 - HD2 LYS 88 OK 14 96 - 15 - 1964/3.7=4, 10061/3.7=3...(4) HA GLU 63 - HD3 LYS 88 OK 14 96 - 15 - 1964/3.7=4, 10061/3.7=3...(4) HB3 PHE 79 - HD3 LYS 88 OK 13 88 - 14 - ~11097=2, 11096/10085=2...(5) HB3 PHE 79 - HD2 LYS 88 OK 13 88 - 14 - ~11097=2, 11096/10085=2...(5) HA2 GLY 97 - HD2 LYS 88 lone 7 87 - 8 - ~10139=2, 10061/3.7=1 HA2 GLY 97 - HD3 LYS 88 lone 7 87 - 8 - ~10139=2, 10061/3.7=1 HD2 PRO 35 - HD2 LYS 88 lone 7 100 - 7 - HD2 PRO 35 - HD3 LYS 88 lone 7 100 - 7 - HB3 SER 38 - HD3 LYS 88 lone 4 99 - 4 - HB3 SER 38 - HD2 LYS 88 lone 4 99 - 4 - HB3 SER 34 - HD3 LYS 88 lone 1 63 - 2 - HB3 SER 34 - HD2 LYS 88 lone 1 63 - 2 - Peak 10067 from cnoeabs.peaks (3.69, 2.88, 41.89 ppm; 4.62 A): 5 out of 27 assignments used, quality = 0.94: HA LEU 83 + HE3 LYS 88 OK 57 100 - 57 - 3.8/10578=14...(17) HA LEU 83 + HE2 LYS 88 OK 56 99 - 57 - 3.8/10578=14...(17) HA GLN 50 + HE3 LYS 88 OK 33 100 - 33 - 3.0/3468=4, 10061/4.8=4...(10) HA GLN 50 + HE2 LYS 88 OK 33 100 - 33 - 3.0/3468=4, 10061/4.8=4...(10) HA LEU 55 + HE2 LYS 58 OK 31 53 - 59 - 3.9/9499=10, 9565/3.0=10...(21) HA GLN 96 - HE3 LYS 88 OK 25 100 - 25 - 10061/4.8=3, 10063/4.8=3...(8) HA GLN 96 - HE2 LYS 88 OK 25 100 - 25 - 10061/4.8=3, 10063/4.8=3...(8) HA LEU 55 - HE3 LYS 88 OK 24 97 - 25 - 3.9/9499=3, 3.0/11010=3...(10) HA LEU 55 - HE2 LYS 88 OK 23 97 - 24 - 3.9/9499=3, 3.0/11010=2...(9) HA GLN 50 - HE2 LYS 58 OK 19 57 - 34 - 9565/3.0=6, 9563/3.9=4...(14) HA LEU 83 - HE2 LYS 58 OK 17 56 - 31 - 9565/3.0=6, 9563/3.9=4...(12) HB3 PHE 79 - HE3 LYS 88 OK 14 82 - 17 - 1.8/11097=3, ~11097=3...(5) HB3 PHE 79 - HE2 LYS 88 OK 14 82 - 17 - 1.8/11097=3, ~11097=3...(4) HA GLU 63 - HE3 LYS 88 OK 13 92 - 14 - 1964/4.8=3, 10061/4.8=2...(5) HA GLU 63 - HE2 LYS 88 OK 13 91 - 14 - 1964/4.8=3, 10061/4.8=2...(5) HA GLN 96 - HE2 LYS 58 OK 10 57 - 18 - 9565/3.0=3, 9563/3.9=3...(7) HA GLU 63 - HE2 LYS 58 poor 9 48 - 19 - 9565/3.0=3, 9662/3.9=3...(7) HD2 PRO 35 - HE2 LYS 88 lone 8 100 - 8 - HD2 PRO 35 - HE3 LYS 88 lone 8 100 - 8 - HD2 PRO 35 - HE2 LYS 58 poor 7 57 - 13 - 9565/3.0=2, 9163/8243=2...(5) HA2 GLY 97 - HE3 LYS 88 lone 5 81 - 6 - HA2 GLY 97 - HE2 LYS 88 lone 5 80 - 6 - HB3 SER 38 - HE2 LYS 88 lone 5 99 - 5 - HB3 SER 38 - HE3 LYS 88 lone 5 100 - 5 - HB3 PHE 79 - HE2 LYS 58 poor 5 41 - 12 - 1.8/11097=3, ~10899=1 HB3 SER 38 - HE2 LYS 58 lone 4 56 - 8 - 9184/9187=2, 9565/3.0=1 HA2 GLY 97 - HE2 LYS 58 lone 2 40 - 6 - ~9574=1 Peak 10071 from cnoeabs.peaks (0.55, 4.50, 54.47 ppm; 4.21 A): 3 out of 3 assignments used, quality = 0.92: QD2 LEU 83 + HA LYS 88 OK 89 96 - 93 - 10072/3.0=27...(27) QD1 ILE 77 + HA LYS 88 OK 19 61 - 31 - 10072/3.0=6, 10075/3.9=5...(11) HB2 PRO 43 + HA LYS 88 OK 13 65 - 20 - 10072/3.0=4, 10075/3.9=4...(7) Peak 10072 from cnoeabs.peaks (0.55, 1.39, 35.33 ppm; 3.49 A): 3 out of 3 assignments used, quality = 0.88: QD2 LEU 83 + HB2 LYS 88 OK 83 96 - 87 - 10073/1.8=26...(34) QD1 ILE 77 + HB2 LYS 88 OK 19 61 - 31 - 10073/1.8=5, 10075/3.0=5...(9) HB2 PRO 43 + HB2 LYS 88 OK 12 65 - 17 - 10073/1.8=3, 10075/3.0=3...(7) Peak 10073 from cnoeabs.peaks (0.55, 1.69, 35.33 ppm; 3.22 A): 4 out of 6 assignments used, quality = 0.88: QD2 LEU 83 + HB3 LYS 88 OK 82 96 - 86 - 10565=29, 10072/1.8=23...(29) QD1 ILE 77 + HB3 LYS 88 OK 16 61 - 25 - 10072/1.8=5, 10075/3.0=4...(8) QD2 LEU 83 + HB VAL 25 OK 11 87 - 13 - 10565=4 HB2 PRO 43 + HB3 LYS 88 OK 10 65 - 15 - 10072/1.8=3, 10075/3.0=3...(7) QD1 ILE 77 - HB VAL 25 lone 2 53 - 4 - HB2 PRO 43 - HB VAL 25 lone 2 56 - 4 - ~9244=1, ~9245=1 Peak 10074 from cnoeabs.peaks (0.57, 1.20, 24.94 ppm; 3.69 A): 2 out of 8 assignments used, quality = 0.95: QD2 LEU 83 + HG2 LYS 88 OK 89 100 - 90 - 10075/1.8=25...(34) QD1 LEU 83 + HG2 LYS 88 OK 56 70 - 81 - ~10075=15, ~10072=12...(35) QD1 ILE 77 - HG2 LYS 88 OK 29 94 - 31 - 10075/1.8=7, 10789/3.0=5...(10) QD2 LEU 83 - HG13 ILE 23 OK 25 45 - 57 - 10570/2.1=8, 10565/1.8=8...(19) HB2 PRO 43 - HG2 LYS 88 OK 19 96 - 20 - 10075/1.8=5, 10072/3.0=3...(9) QD1 ILE 77 - HG13 ILE 23 OK 17 39 - 44 - ~8936=9, 8512/2.1=8...(15) QD1 LEU 83 - HG13 ILE 23 OK 11 25 - 46 - 10569/2.1=6, ~10565=5...(19) HB2 PRO 43 - HG13 ILE 23 lone 1 40 - 4 - Peak 10075 from cnoeabs.peaks (0.56, 1.32, 24.94 ppm; 3.63 A): 3 out of 3 assignments used, quality = 0.93: QD2 LEU 83 + HG3 LYS 88 OK 89 100 - 90 - 10072/3.0=20...(38) QD1 ILE 77 + HG3 LYS 88 OK 26 85 - 30 - 10072/3.0=5, 10074/1.8=4...(10) HB2 PRO 43 + HG3 LYS 88 OK 17 88 - 19 - 10072/3.0=3, 10074/1.8=3...(9) Peak 10076 from cnoeabs.peaks (0.79, 1.32, 24.94 ppm; 4.20 A): 7 out of 11 assignments used, quality = 0.88: QG2 ILE 23 + HG3 LYS 88 OK 51 99 - 52 - 3.2/3438=5, 8931/3.0=4...(29) HG2 LYS 52 + HG3 LYS 88 OK 28 100 - 28 - 2.9/3437=2, 1531/3.0=2...(12) QD1 ILE 23 + HG3 LYS 88 OK 27 59 - 46 - 2.1/3438=6, 2.1/3439=4...(26) QD1 ILE 67 + HG3 LYS 88 OK 20 99 - 20 - 11166=3, 8431/3.0=2...(6) QD2 LEU 36 + HG3 LYS 88 OK 18 100 - 18 - 9166/3.8=3, 9166/3.8=3...(7) QG2 VAL 69 + HG3 LYS 88 OK 15 97 - 16 - 8449/3.0=2, 8449/3.0=2...(5) HB3 LEU 55 + HG3 LYS 88 OK 12 87 - 14 - 11010/3.8=2, 11010/3.8=2 QG2 ILE 90 - HG3 LYS 88 lone 10 98 - 10 - QG2 ILE 28 - HG3 LYS 88 lone 10 99 - 10 - 10336/4.9=1 QD1 ILE 11 - HG3 LYS 88 lone 7 82 - 9 - QD2 LEU 109 - HG3 LYS 88 poor 6 59 - 10 - Peak 10077 from cnoeabs.peaks (1.84, 1.39, 35.33 ppm; 4.61 A): 4 out of 11 assignments used, quality = 0.95: HB3 GLN 86 + HB2 LYS 88 OK 67 100 - 67 - 10038/3.0=11...(21) HB2 GLN 89 + HB2 LYS 88 OK 62 90 - 70 - 3499/4.4=19, 3.0/3403=12...(26) HB3 LEU 12 + HB2 LYS 88 OK 46 84 - 54 - 1.8/3406=6, 10086/3.0=6...(31) HB3 GLU 110 + HB2 LYS 88 OK 29 99 - 29 - 10038/3.0=5, 3.6/3412=4...(10) HB3 GLN 96 - HB2 LYS 88 OK 27 65 - 41 - 3.0/10061=5, 10137/3.0=5...(20) HB VAL 76 - HB2 LYS 88 OK 26 99 - 26 - 4.4/3412=5, 10087/1.8=3...(9) HB ILE 67 - HB2 LYS 88 OK 24 85 - 28 - 10087/1.8=3, 9757=3...(11) HB2 LEU 17 - HB2 LYS 88 OK 20 90 - 22 - 1.8/462=2, 10086/3.0=2...(8) HB3 GLU 56 - HB2 LYS 88 OK 10 100 - 10 - 10087/1.8=1, 10089/4.8=1 HB VAL 29 - HB2 LYS 88 lone 5 88 - 6 - HB VAL 103 - HB2 LYS 88 lone 3 71 - 4 - Peak 10078 from cnoeabs.peaks (2.26, 1.39, 35.33 ppm; 4.85 A): 4 out of 15 assignments used, quality = 0.97: HB2 GLN 86 + HB2 LYS 88 OK 66 100 - 67 - 1.8/10077=9, ~10038=8...(23) HG2 GLN 89 + HB2 LYS 88 OK 60 98 - 61 - 4.0/3403=11, 3517/4.4=9...(25) HG3 GLN 89 + HB2 LYS 88 OK 53 90 - 59 - 4.0/3403=11, 3517/4.4=9...(24) HG2 GLN 86 + HB2 LYS 88 OK 48 82 - 59 - 3.0/10077=7, ~10038=6...(22) HG2 GLN 96 - HB2 LYS 88 OK 43 100 - 43 - 4.2/10061=4, ~10137=4...(19) HB3 GLN 49 - HB2 LYS 88 OK 35 99 - 35 - 4.3/3402=9, 1372/3.9=8...(9) HB2 GLN 19 - HB2 LYS 88 OK 25 100 - 25 - 3.0/3403=3, 10037/3.0=3...(13) HG3 GLU 94 - HB2 LYS 88 OK 24 100 - 24 - 10116/3.0=7, ~10113=5...(5) HG3 GLU 54 - HB2 LYS 88 OK 24 100 - 24 - 8347/4.8=6, 8347/4.8=5...(8) HB2 GLU 75 - HB2 LYS 88 OK 21 98 - 22 - 10037/3.0=2, ~10037=2...(11) HB3 GLU 75 - HB2 LYS 88 OK 21 98 - 21 - 10037/3.0=2, ~10037=2...(11) HB3 GLN 72 - HB2 LYS 88 lone 8 92 - 8 - HG2 GLU 101 - HB2 LYS 88 lone 7 87 - 7 - HG3 GLU 101 - HB2 LYS 88 lone 7 85 - 7 - HG2 GLN 72 - HB2 LYS 88 lone 4 65 - 7 - Peak 10079 from cnoeabs.peaks (2.25, 1.69, 35.33 ppm; 4.47 A): 4 out of 28 assignments used, quality = 0.95: HB2 GLN 86 + HB3 LYS 88 OK 58 96 - 61 - 1.8/10087=9, ~10038=7...(23) HG2 GLN 89 + HB3 LYS 88 OK 57 100 - 57 - 4.9/3423=12, 4.0/3414=8...(25) HG3 GLN 89 + HB3 LYS 88 OK 54 97 - 56 - 4.9/3423=12, 4.0/3414=8...(23) HG2 GLN 96 + HB3 LYS 88 OK 37 96 - 38 - ~10137=4, 10078/1.8=3...(21) HG2 GLN 86 - HB3 LYS 88 OK 36 68 - 54 - 3.0/10087=8, ~10038=5...(24) HG3 GLU 54 - HB VAL 25 OK 30 90 - 34 - 8343/2.1=8, 8344/2.1=6...(10) HB3 GLN 49 - HB3 LYS 88 OK 28 100 - 28 - 4.3/3413=7, 1372/3.9=7...(8) HG3 GLU 94 - HB3 LYS 88 OK 21 100 - 21 - 10116/3.0=7, ~10113=4...(5) HB2 GLN 19 - HB3 LYS 88 OK 21 98 - 21 - 10037/3.0=2, 3.0/3414=2...(13) HG3 GLU 54 - HB3 LYS 88 OK 20 99 - 20 - 8347/4.8=5, 8347/4.8=4...(5) HB2 GLU 75 - HB3 LYS 88 OK 17 92 - 18 - 10037/3.0=2, 10078/1.8=2...(9) HB3 GLU 75 - HB3 LYS 88 OK 17 91 - 18 - 10037/3.0=2, 10078/1.8=2...(9) HB3 GLN 72 - HB VAL 25 OK 12 70 - 17 - ~8950=3, ~8951=2...(7) HG2 GLN 89 - HB VAL 25 lone 9 93 - 10 - 4.9/3423=2 HG3 GLN 89 - HB VAL 25 lone 9 88 - 10 - 4.9/3423=2 HB2 GLU 75 - HB VAL 25 lone 8 82 - 10 - ~9938=1, ~9948=1...(4) HB3 GLU 75 - HB VAL 25 lone 8 81 - 10 - ~9938=1, ~9948=1...(4) HG2 GLN 96 - HB VAL 25 lone 8 87 - 9 - HB3 GLN 49 - HB VAL 25 lone 7 93 - 8 - 4.5/8970=1 HB3 GLN 72 - HB3 LYS 88 lone 6 81 - 7 - HG2 GLU 101 - HB VAL 25 lone 5 63 - 8 - ~8951=1 HB2 GLN 86 - HB VAL 25 lone 5 87 - 6 - HG3 GLU 101 - HB VAL 25 lone 5 62 - 8 - ~8951=1 HG2 GLU 101 - HB3 LYS 88 lone 5 73 - 6 - HG3 GLU 101 - HB3 LYS 88 lone 5 71 - 6 - HG3 GLU 94 - HB VAL 25 lone 4 93 - 4 - HB2 GLN 19 - HB VAL 25 lone 3 89 - 3 - HG2 GLN 86 - HB VAL 25 lone 2 58 - 4 - Peak 10080 from cnoeabs.peaks (2.27, 1.20, 24.94 ppm; 4.26 A): 5 out of 32 assignments used, quality = 0.95: HB2 GLN 86 + HG2 LYS 88 OK 61 99 - 62 - ~10038=9, 1.8/10670=8...(24) HG2 GLN 86 + HG2 LYS 88 OK 54 99 - 55 - 3.0/10670=7, ~10038=6...(22) HG2 GLN 89 + HG2 LYS 88 OK 38 81 - 48 - 4.9/3434=10, 4.0/3425=8...(21) HG2 GLN 96 + HG2 LYS 88 OK 32 99 - 33 - ~10137=4, ~10136=4...(16) HG3 GLN 89 + HG2 LYS 88 OK 29 61 - 47 - 4.9/3434=10, 4.0/3425=8...(22) HB3 GLN 49 - HG2 LYS 88 OK 21 87 - 24 - 4.3/3424=7, 1372/4.9=4...(8) HG3 GLU 54 - HG2 LYS 88 OK 19 98 - 20 - 8347/3.8=5, 8347/3.8=5...(4) HB2 GLN 19 - HG2 LYS 88 OK 18 98 - 19 - 10037/1.8=3, 3.0/3425=2...(8) HG3 GLU 94 - HG2 LYS 88 OK 18 91 - 20 - 10116/1.8=7, ~10113=5...(4) HB2 GLU 75 - HG2 LYS 88 OK 18 100 - 18 - 10037/1.8=2, ~10037=2...(7) HB3 GLU 75 - HG2 LYS 88 OK 18 100 - 18 - 10037/1.8=2, ~10037=2...(7) HG2 GLN 49 - HG2 LYS 88 OK 18 87 - 20 - 1380/4.9=5, 3.5/9376=3...(10) HB3 GLN 72 - HG2 LYS 88 lone 7 100 - 7 - HG2 GLU 101 - HG2 LYS 88 lone 6 99 - 6 - HG3 GLU 101 - HG2 LYS 88 lone 6 99 - 6 - HG2 GLN 72 - HG2 LYS 88 lone 5 92 - 6 - HG2 GLN 96 - HG13 ILE 23 lone 3 43 - 6 - HB3 GLN 72 - HG13 ILE 23 lone 2 45 - 4 - HG3 GLU 54 - HG13 ILE 23 lone 2 42 - 4 - HG2 GLN 89 - HG13 ILE 23 lone 1 31 - 5 - 4.9/7570=1 HG2 GLN 72 - HG13 ILE 23 lone 1 37 - 4 - HB2 GLN 86 - HG13 ILE 23 lone 1 43 - 3 - HG2 GLN 86 - HG13 ILE 23 lone 1 43 - 3 - HG3 GLU 94 - HG13 ILE 23 lone 1 36 - 3 - HB3 GLU 75 - HG13 ILE 23 lone 1 45 - 2 - HB2 GLU 75 - HG13 ILE 23 lone 1 45 - 2 - HG3 GLN 89 - HG13 ILE 23 lone 1 22 - 4 - 4.9/7570=1 HB3 GLN 49 - HG13 ILE 23 lone 1 34 - 3 - HG2 GLU 101 - HG13 ILE 23 lone 1 44 - 2 - HG3 GLU 101 - HG13 ILE 23 lone 1 43 - 2 - HB2 GLN 19 - HG13 ILE 23 lone 1 42 - 2 - HG2 GLN 49 - HG13 ILE 23 lone 1 34 - 2 - Peak 10081 from cnoeabs.peaks (2.27, 1.32, 24.94 ppm; 3.80 A): 5 out of 16 assignments used, quality = 0.93: HB2 GLN 86 + HG3 LYS 88 OK 57 100 - 57 - 1.8/10038=10, 10037=7...(25) HG2 GLN 86 + HG3 LYS 88 OK 46 93 - 50 - 3.0/10038=8, 3.0/10037=5...(25) HG2 GLN 89 + HG3 LYS 88 OK 39 92 - 42 - 4.9/3445=8, 4.0/3436=7...(20) HG3 GLN 89 + HG3 LYS 88 OK 31 77 - 41 - 4.9/3445=8, 4.0/3436=7...(17) HG2 GLN 96 + HG3 LYS 88 OK 30 100 - 30 - 3.0/10137=4, 3.0/10136=4...(13) HG3 GLU 94 - HG3 LYS 88 OK 27 98 - 27 - 10116=8, 1.8/10113=6...(7) HB2 GLU 75 - HG3 LYS 88 OK 19 100 - 19 - 10037=2, 1.8/10037=2...(5) HB3 GLU 75 - HG3 LYS 88 OK 19 100 - 19 - 10037=2, 1.8/10037=2...(5) HB3 GLN 49 - HG3 LYS 88 OK 19 96 - 19 - 4.3/3435=6, 1372/4.9=4...(5) HG3 GLU 54 - HG3 LYS 88 OK 18 100 - 18 - 8347/3.8=4, 8347/3.8=4...(4) HB2 GLN 19 - HG3 LYS 88 OK 17 100 - 17 - 10037=2, 3.0/3436=2...(5) HG2 GLN 49 - HG3 LYS 88 OK 11 73 - 16 - 1380/4.9=3, ~9376=2...(6) HB3 GLN 72 - HG3 LYS 88 lone 6 98 - 7 - HG2 GLU 101 - HG3 LYS 88 lone 6 96 - 6 - HG3 GLU 101 - HG3 LYS 88 lone 6 95 - 6 - HG2 GLN 72 - HG3 LYS 88 lone 4 81 - 5 - Peak 10082 from cnoeabs.peaks (2.26, 1.52, 28.76 ppm; 3.97 A): 4 out of 30 assignments used, quality = 0.96: HB2 GLN 86 + HD2 LYS 88 OK 63 100 - 63 - 1.8/10669=8, 10037/3.0=6...(28) HB2 GLN 86 + HD3 LYS 88 OK 63 100 - 63 - 1.8/10669=8, 10037/3.0=6...(28) HG2 GLN 86 + HD3 LYS 88 OK 47 82 - 58 - 3.0/10669=6, 3.5/10044=5...(28) HG2 GLN 86 + HD2 LYS 88 OK 47 82 - 58 - 3.0/10669=6, 3.5/10044=5...(28) HG2 GLN 89 - HD3 LYS 88 OK 35 98 - 36 - 4.9/3467=4, 4.0/3447=4...(19) HG2 GLN 89 - HD2 LYS 88 OK 35 98 - 36 - 4.9/3467=4, 4.0/3447=4...(19) HG3 GLN 89 - HD2 LYS 88 OK 31 90 - 35 - 4.9/3456=4, 4.0/3458=4...(18) HG3 GLN 89 - HD3 LYS 88 OK 31 90 - 35 - 4.9/3456=4, 4.0/3458=4...(18) HG2 GLN 96 - HD2 LYS 88 OK 26 100 - 26 - ~10137=3, 10081/3.0=3...(12) HG2 GLN 96 - HD3 LYS 88 OK 26 100 - 26 - ~10137=3, 10081/3.0=3...(12) HB2 GLU 75 - HD3 LYS 88 OK 20 98 - 20 - 10037/3.0=2, 10668=2...(10) HB2 GLU 75 - HD2 LYS 88 OK 20 98 - 20 - 10037/3.0=2, 10668=2...(10) HB3 GLU 75 - HD3 LYS 88 OK 20 98 - 20 - 10037/3.0=2, 10668=2...(10) HB3 GLU 75 - HD2 LYS 88 OK 20 98 - 20 - 10037/3.0=2, 10668=2...(10) HG3 GLU 54 - HD3 LYS 88 OK 20 100 - 20 - 8347/3.0=6, 8347/3.0=5...(6) HG3 GLU 54 - HD2 LYS 88 OK 20 100 - 20 - 8347/3.0=6, 8347/3.0=5...(6) HB2 GLN 19 - HD3 LYS 88 OK 17 100 - 17 - 10037/3.0=2, 10668=1...(6) HB2 GLN 19 - HD2 LYS 88 OK 17 100 - 17 - 10037/3.0=2, 10668=1...(6) HB3 GLN 49 - HD3 LYS 88 OK 16 99 - 16 - 1372/6.0=3, 4.3/3446=3...(6) HB3 GLN 49 - HD2 LYS 88 OK 16 99 - 16 - 1372/6.0=3, 4.3/3446=3...(6) HG3 GLU 94 - HD2 LYS 88 OK 15 100 - 15 - 10116/3.0=5, ~10113=3...(5) HG3 GLU 94 - HD3 LYS 88 OK 15 100 - 15 - 10116/3.0=5, ~10113=3...(5) HB3 GLN 72 - HD3 LYS 88 lone 6 92 - 7 - HB3 GLN 72 - HD2 LYS 88 lone 6 92 - 7 - HG2 GLU 101 - HD2 LYS 88 lone 4 87 - 4 - HG2 GLU 101 - HD3 LYS 88 lone 4 87 - 4 - HG3 GLU 101 - HD3 LYS 88 lone 4 85 - 4 - HG3 GLU 101 - HD2 LYS 88 lone 4 85 - 4 - HG2 GLN 72 - HD2 LYS 88 lone 3 65 - 5 - HG2 GLN 72 - HD3 LYS 88 lone 3 65 - 5 - Peak 10083 from cnoeabs.peaks (2.26, 2.88, 41.89 ppm; 3.33 A): 7 out of 48 assignments used, quality = 0.89: HB2 GLN 86 + HE3 LYS 88 OK 37 100 - 38 - 1.8/10028=4, ~10028=3...(18) HB2 GLN 86 + HE2 LYS 88 OK 37 100 - 38 - 1.8/10089=4, ~10028=3...(18) HG2 GLN 86 + HE3 LYS 88 OK 29 88 - 33 - 3.0/10028=4, 3.5/10029=3...(18) HG2 GLN 86 + HE2 LYS 88 OK 29 88 - 33 - 3.0/10028=4, 3.5/10029=3...(18) HG3 GLU 54 + HE3 LYS 88 OK 19 100 - 18 - 8347/1.8=5, 8347=4...(4) HG3 GLU 54 + HE2 LYS 88 OK 19 100 - 19 - 8347=5, 8347/1.8=5...(4) HG2 GLN 89 + HE3 LYS 88 OK 15 96 - 16 - 10081/3.8=2, 4.0/3480=2...(8) HG2 GLN 89 - HE2 LYS 88 OK 15 95 - 16 - 10081/3.8=2, 4.0/3480=2...(8) HG3 GLN 89 - HE3 LYS 88 OK 13 84 - 15 - 4.0/3480=2, 10081/3.8=2...(6) HB2 GLU 75 - HE3 LYS 88 OK 13 99 - 13 - 3.0/2359=2 HG3 GLN 89 - HE2 LYS 88 OK 13 83 - 15 - 4.0/3480=2, 10081/3.8=2...(6) HB3 GLU 75 - HE3 LYS 88 OK 13 99 - 13 - 3.0/2359=2 HB2 GLU 75 - HE2 LYS 88 OK 12 99 - 12 - 3.0/2359=1, ~2359=1 HB3 GLU 75 - HE2 LYS 88 OK 12 99 - 12 - 3.0/2359=1, ~2359=1 HG2 GLN 96 - HE3 LYS 88 OK 10 100 - 10 - 10081/3.8=1, 10080/3.8=1 HG2 GLN 96 - HE2 LYS 88 OK 10 100 - 10 - 10081/3.8=1, 10080/3.8=1 HB2 GLN 19 - HE3 LYS 88 lone 9 100 - 9 - 10037/3.8=1 HB2 GLN 19 - HE2 LYS 88 lone 9 100 - 9 - 10037/3.8=1 HB3 GLN 49 - HE3 LYS 88 lone 8 98 - 8 - 4.3/3468=2, 1372/7.4=1 HB3 GLN 49 - HE2 LYS 88 lone 8 98 - 8 - 4.3/3468=2, 1372/7.4=1 HG3 GLU 94 - HE3 LYS 88 lone 7 99 - 7 - 10116/3.8=3 HG3 GLU 94 - HE2 LYS 88 lone 7 99 - 7 - 10116/3.8=3 HG3 GLU 54 - HE2 LYS 58 lone 6 58 - 10 - 8347=3, 1.8/9465=2, 8343/9187=2 HB2 GLN 86 - HE2 LYS 58 lone 3 57 - 6 - HG2 GLN 49 - HE3 LYS 88 lone 3 65 - 4 - HG2 GLN 49 - HE2 LYS 88 lone 3 65 - 4 - HB3 GLN 72 - HE3 LYS 88 lone 2 96 - 3 - HB3 GLN 72 - HE2 LYS 88 lone 2 95 - 3 - HG2 GLN 86 - HE2 LYS 58 lone 2 45 - 5 - HB2 GLU 75 - HE2 LYS 58 lone 2 56 - 4 - HB3 GLU 75 - HE2 LYS 58 lone 2 55 - 4 - HG2 GLU 101 - HE3 LYS 88 lone 2 92 - 2 - HG2 GLU 101 - HE2 LYS 88 lone 2 91 - 2 - HG3 GLU 101 - HE3 LYS 88 lone 2 91 - 2 - HG3 GLU 101 - HE2 LYS 88 lone 2 90 - 2 - HG2 GLN 96 - HE2 LYS 58 lone 2 57 - 3 - HG2 GLN 89 - HE2 LYS 58 lone 2 51 - 3 - HG2 GLN 72 - HE3 LYS 88 lone 1 73 - 2 - HG2 GLN 72 - HE2 LYS 88 lone 1 73 - 2 - HG3 GLN 89 - HE2 LYS 58 lone 1 42 - 3 - HG3 GLU 94 - HE2 LYS 58 lone 1 55 - 2 - HB3 GLN 49 - HE2 LYS 58 lone 1 54 - 2 - HB2 GLN 19 - HE2 LYS 58 lone 1 58 - 1 - HG2 GLN 49 - HE2 LYS 58 lone 0 31 - 2 - HB3 GLN 72 - HE2 LYS 58 lone 0 51 - 1 - HG2 GLU 101 - HE2 LYS 58 lone 0 48 - 1 - HG3 GLU 101 - HE2 LYS 58 lone 0 47 - 1 - HG2 GLN 72 - HE2 LYS 58 lone 0 35 - 1 - Peak 10084 from cnoeabs.peaks (0.55, 2.88, 41.89 ppm; 3.25 A): 4 out of 9 assignments used, quality = 0.93: QD2 LEU 83 + HE3 LYS 88 OK 69 99 - 70 - 10578=15, 10578/1.8=12...(21) QD2 LEU 83 + HE2 LYS 88 OK 69 99 - 70 - 10578=15, 10578/1.8=12...(20) QD1 ILE 77 + HE3 LYS 88 OK 12 71 - 17 - 10075/3.8=3, 10085/3.0=2...(7) QD1 ILE 77 + HE2 LYS 88 OK 12 71 - 17 - 10075/3.8=3, 10085/3.0=2...(7) HB2 PRO 43 - HE3 LYS 88 poor 9 75 - 12 - 10075/3.8=2, 10085/3.0=1...(6) HB2 PRO 43 - HE2 LYS 88 poor 9 75 - 12 - 10075/3.8=2, 10085/3.0=1...(6) QD2 LEU 83 - HE2 LYS 58 poor 9 55 - 16 - 10578=4, 2551/3.0=2, ~1844=1 HB2 PRO 43 - HE2 LYS 58 poor 8 36 - 21 - 2.3/1801=2, 1221/3.0=2...(9) QD1 ILE 77 - HE2 LYS 58 lone 2 34 - 6 - Peak 10085 from cnoeabs.peaks (0.56, 1.52, 28.76 ppm; 3.14 A): 2 out of 6 assignments used, quality = 0.95: QD2 LEU 83 + HD2 LYS 88 OK 77 100 - 78 - 10075/3.0=14...(29) QD2 LEU 83 + HD3 LYS 88 OK 77 100 - 78 - 10075/3.0=14...(29) QD1 ILE 77 - HD3 LYS 88 OK 20 85 - 24 - 10075/3.0=4, 10788=3...(10) QD1 ILE 77 - HD2 LYS 88 OK 20 85 - 24 - 10075/3.0=4, 10788=3...(10) HB2 PRO 43 - HD2 LYS 88 OK 12 88 - 13 - 10075/3.0=3, 10072/3.7=2...(6) HB2 PRO 43 - HD3 LYS 88 OK 12 88 - 13 - 10075/3.0=3, 10072/3.7=2...(6) Peak 10086 from cnoeabs.peaks (1.85, 1.32, 24.94 ppm; 4.17 A): 4 out of 12 assignments used, quality = 0.94: HB3 GLN 86 + HG3 LYS 88 OK 65 98 - 67 - 10038=14, 1.8/10037=8...(22) HB2 GLN 89 + HG3 LYS 88 OK 57 97 - 59 - 4.0/3445=11, 3.0/3436=11...(21) HB3 LEU 12 + HG3 LYS 88 OK 46 94 - 49 - 1.8/3439=4, 10077/3.0=4...(25) HB3 GLN 96 + HG3 LYS 88 OK 32 81 - 39 - 1.8/10136=6, 10137=5...(17) HB3 GLU 110 - HG3 LYS 88 OK 27 96 - 28 - 10038=6, 3.6/3445=4...(10) HB VAL 76 - HG3 LYS 88 OK 23 100 - 23 - 4.4/3445=5, 10077/3.0=2...(8) HB2 LEU 17 - HG3 LYS 88 OK 15 97 - 15 - 10077/3.0=2, 3.0/3437=1 HB ILE 67 - HG3 LYS 88 OK 13 71 - 18 - 3.2/10076=3, 10087/3.0=2...(5) HB3 GLU 56 - HG3 LYS 88 lone 8 98 - 8 - HB VAL 103 - HG3 LYS 88 lone 3 85 - 3 - HB VAL 29 - HG3 LYS 88 lone 3 75 - 4 - HB3 ARG 44 - HG3 LYS 88 lone 1 57 - 2 - Peak 10087 from cnoeabs.peaks (1.83, 1.69, 35.33 ppm; 3.79 A): 8 out of 18 assignments used, quality = 0.91: HB3 GLN 86 + HB3 LYS 88 OK 50 100 - 51 - 10038/3.0=8, 10670/3.0=5...(20) HB2 GLN 89 + HB3 LYS 88 OK 36 70 - 52 - 4.0/3423=11, 3.0/3414=8...(18) HB3 LEU 12 + HB3 LYS 88 OK 23 61 - 38 - 1.8/3417=4, 10077/1.8=4...(17) HB3 LEU 12 + HB VAL 25 OK 22 53 - 41 - ~10292=7, ~8962=4...(20) HB3 GLU 110 + HB3 LYS 88 OK 20 100 - 20 - 10038/3.0=3, 3.6/3423=3...(9) HB ILE 67 + HB3 LYS 88 OK 19 98 - 19 - 9757/1.8=2, ~8427=1...(7) HB VAL 76 + HB3 LYS 88 OK 16 91 - 18 - 4.4/3423=3, 10077/1.8=2...(9) HB VAL 76 + HB VAL 25 OK 12 81 - 15 - ~8947=2, 2.1/8150=2...(6) HB2 LEU 17 - HB3 LYS 88 poor 9 70 - 12 - 10077/1.8=2, ~462=1, 10086/3.0=1 HB3 GLU 56 - HB3 LYS 88 lone 7 99 - 7 - HB VAL 29 - HB VAL 25 lone 5 90 - 6 - ~11210=1 HB ILE 67 - HB VAL 25 lone 5 89 - 5 - 4.0/6875=1 HB3 GLN 86 - HB VAL 25 lone 4 92 - 4 - HB VAL 29 - HB3 LYS 88 lone 4 99 - 4 - HB2 GLN 89 - HB VAL 25 lone 4 60 - 7 - 4.0/3423=2 HB2 LEU 17 - HB VAL 25 lone 4 60 - 6 - HB3 GLU 110 - HB VAL 25 lone 2 93 - 3 - HB3 GLU 56 - HB VAL 25 lone 2 92 - 2 - Peak 10088 from cnoeabs.peaks (1.83, 1.52, 28.76 ppm; 3.77 A): 5 out of 18 assignments used, quality = 0.95: HB3 GLN 86 + HD3 LYS 88 OK 60 100 - 61 - 10669=9, 10038/3.0=8...(25) HB3 GLN 86 + HD2 LYS 88 OK 60 100 - 61 - 10669=9, 10038/3.0=8...(25) HB2 GLN 89 + HD3 LYS 88 OK 33 77 - 43 - 4.0/7572=4, 10086/3.0=4...(21) HB2 GLN 89 + HD2 LYS 88 OK 33 77 - 43 - 4.0/7572=4, 10086/3.0=4...(21) HB3 LEU 12 + HD3 LYS 88 OK 29 70 - 42 - 10086/3.0=4, 1.8/205=3...(22) HB3 LEU 12 - HD2 LYS 88 OK 29 70 - 42 - 10086/3.0=4, 1.8/205=3...(22) HB3 GLU 110 - HD2 LYS 88 OK 21 100 - 21 - 10669=3, 10038/3.0=3...(10) HB3 GLU 110 - HD3 LYS 88 OK 21 100 - 21 - 10669=3, 10038/3.0=3...(10) HB VAL 76 - HD2 LYS 88 OK 19 95 - 20 - 9957=2, 9957/1.8=2...(8) HB VAL 76 - HD3 LYS 88 OK 19 95 - 20 - 9957=2, 9957/1.8=2...(8) HB ILE 67 - HD2 LYS 88 OK 10 95 - 11 - 10087/3.7=2, 9757/3.7=1...(4) HB ILE 67 - HD3 LYS 88 OK 10 95 - 11 - 10087/3.7=2, 9757/3.7=1...(4) HB3 GLU 56 - HD2 LYS 88 lone 9 100 - 9 - 10089/3.0=1, 10089/3.0=1...(5) HB3 GLU 56 - HD3 LYS 88 lone 9 100 - 9 - 10089/3.0=1, 10089/3.0=1...(5) HB2 LEU 17 - HD3 LYS 88 lone 7 77 - 9 - 10086/3.0=1, 10077/3.7=1 HB2 LEU 17 - HD2 LYS 88 lone 7 77 - 9 - 10086/3.0=1, 10077/3.7=1 HB VAL 29 - HD3 LYS 88 lone 2 96 - 2 - HB VAL 29 - HD2 LYS 88 lone 2 96 - 2 - Peak 10089 from cnoeabs.peaks (1.82, 2.88, 41.89 ppm; 4.08 A): 5 out of 24 assignments used, quality = 0.92: HB3 GLN 86 + HE3 LYS 88 OK 58 99 - 59 - 10028=8, 10038/3.8=7...(22) HB3 GLN 86 + HE2 LYS 88 OK 58 98 - 59 - 10028=8, 10038/3.8=7...(22) HB ILE 67 + HE2 LYS 58 OK 25 55 - 46 - 9744/1.8=6, 9757/3.0=6...(21) HB2 GLN 89 + HE3 LYS 88 OK 20 61 - 33 - 10086/3.8=3, 3.0/3480=3...(15) HB2 GLN 89 + HE2 LYS 88 OK 20 61 - 33 - 10086/3.8=3, 3.0/3480=3...(15) HB3 GLU 110 - HE3 LYS 88 OK 20 99 - 20 - 10038/3.8=3, 10028=3...(8) HB3 GLU 110 - HE2 LYS 88 OK 20 99 - 20 - 10038/3.8=3, 10028=3...(8) HB3 GLU 56 - HE3 LYS 88 OK 17 98 - 17 - 3.0/9526=3, 3.0/9524=3...(6) HB3 GLU 56 - HE2 LYS 88 OK 17 98 - 17 - 3.0/9526=3, 3.0/9524=3...(6) HB VAL 76 - HE3 LYS 88 OK 12 85 - 14 - 9957/3.0=2, 9957/3.0=2...(5) HB VAL 76 - HE2 LYS 88 OK 12 85 - 14 - 9957/3.0=2, 9957/3.0=2...(6) HB ILE 67 - HE3 LYS 88 OK 11 99 - 11 - 10087/4.8=2, 9757/4.8=1 HB ILE 67 - HE2 LYS 88 OK 11 99 - 11 - 10087/4.8=2, 9757/4.8=1 HB3 GLU 56 - HE2 LYS 58 poor 9 54 - 16 - 1718/6.1=4, 3.0/9526=3...(4) HB3 GLN 86 - HE2 LYS 58 poor 6 54 - 10 - 10028=1, 10038/3.0=1 HB3 GLU 110 - HE2 LYS 58 lone 5 56 - 9 - 10038/3.0=1, ~1816=1, 10028=1 HB2 LEU 17 - HE3 LYS 88 lone 4 61 - 7 - HB2 LEU 17 - HE2 LYS 88 lone 4 61 - 7 - HB VAL 29 - HE3 LYS 88 lone 2 100 - 2 - HB VAL 29 - HE2 LYS 88 lone 2 99 - 2 - HB2 LEU 17 - HE2 LYS 58 lone 2 28 - 6 - HB VAL 76 - HE2 LYS 58 lone 1 43 - 3 - HB VAL 29 - HE2 LYS 58 lone 1 56 - 2 - HB2 GLN 89 - HE2 LYS 58 lone 1 28 - 3 - Peak 10093 from cnoeabs.peaks (2.26, 1.31, 17.65 ppm; 3.85 A): 6 out of 15 assignments used, quality = 0.93: HG3 GLU 94 + QB ALA 93 OK 66 100 - 66 - 10116=21, 1.8/10113=20...(10) HG2 GLN 96 + QB ALA 93 OK 59 100 - 59 - 3.0/10094=13...(16) HG3 GLU 54 + QB ALA 93 OK 31 100 - 31 - 1646/3.6=7, 1647/2.1=5...(10) HB2 GLU 75 + QB ALA 93 OK 13 98 - 14 - 4.6/10099=3, 4.0/10097=3...(6) HB3 GLU 75 + QB ALA 93 OK 13 98 - 14 - 4.6/10099=3, 4.0/10097=3...(6) HB2 GLN 86 + QB ALA 93 OK 11 100 - 10 - 1.8/10094=3, 4.0/10097=2 HG2 GLN 89 - QB ALA 93 lone 9 98 - 9 - 3.0/10094=2 HG2 GLN 86 - QB ALA 93 lone 7 82 - 9 - 3.0/10094=2, 5.0/10097=1 HG3 GLN 89 - QB ALA 93 lone 7 90 - 8 - 3.0/10094=2 HB3 GLN 72 - QB ALA 93 lone 6 92 - 7 - 2293/4.9=2, 7184/3.6=2 HB3 GLN 49 - QB ALA 93 lone 5 99 - 5 - HB2 GLN 19 - QB ALA 93 lone 4 100 - 4 - HG2 GLU 101 - QB ALA 93 lone 4 87 - 4 - HG3 GLU 101 - QB ALA 93 lone 4 85 - 4 - HG2 GLN 72 - QB ALA 93 lone 3 65 - 4 - 9872/4.9=1 Peak 10094 from cnoeabs.peaks (1.85, 1.31, 17.65 ppm; 4.26 A): 1 out of 12 assignments used, quality = 0.59: HB3 GLN 96 + QB ALA 93 OK 59 92 - 65 - 2650/2.1=15...(11) HB VAL 76 - QB ALA 93 lone 9 100 - 9 - 4.0/10099=4, 2583/2.1=1 HB3 GLN 86 - QB ALA 93 poor 9 91 - 10 - 10038=2, 4.0/10097=2...(4) HB2 GLN 89 - QB ALA 93 lone 9 100 - 9 - 4.0/7571=1, 2583/2.1=1...(4) HB3 GLU 110 - QB ALA 93 lone 7 87 - 7 - 10038=2, ~2583=1 HB3 LEU 12 - QB ALA 93 lone 5 99 - 5 - HB2 GLU 110 - QB ALA 93 lone 5 61 - 7 - 2583/2.1=2, 1.8/10038=2 HB VAL 103 - QB ALA 93 lone 4 95 - 4 - HB3 GLU 56 - QB ALA 93 lone 4 92 - 4 - HB2 LEU 17 - QB ALA 93 lone 2 100 - 2 - HB3 ARG 44 - QB ALA 93 lone 1 73 - 2 - HB VAL 29 - QB ALA 93 lone 1 59 - 1 - Peak 10095 from cnoeabs.peaks (3.86, 1.31, 17.65 ppm; 3.72 A): 2 out of 8 assignments used, quality = 0.77: HA GLU 94 + QB ALA 93 OK 74 94 - 79 - 4.9=42, 3.0/7179=24...(13) HA VAL 69 + QB ALA 93 OK 10 100 - 10 - 7180/3.6=4, 2610/10113=1 HA3 GLY 32 - QB ALA 93 lone 4 91 - 4 - HA GLN 81 - QB ALA 93 lone 3 100 - 3 - 7180/3.6=1 HB3 SER 107 - QB ALA 93 lone 2 100 - 2 - HD3 PRO 43 - QB ALA 93 lone 2 100 - 2 - HB2 SER 107 - QB ALA 93 lone 1 68 - 2 - HB3 SER 4 - QB ALA 93 lone 1 99 - 1 - Peak 10097 from cnoeabs.peaks (7.54, 1.31, 17.65 ppm; 4.98 A): 4 out of 8 assignments used, quality = 0.83: H ALA 95 + QB ALA 93 OK 68 100 - 69 - 3.6/10095=30...(7) H GLU 75 + QB ALA 93 OK 24 99 - 24 - 7185/3.6=7, 4.6/10099=5...(7) H LEU 83 + QB ALA 93 OK 17 93 - 19 - 7185/3.6=7, 2594/4.9=3...(5) H GLN 86 + QB ALA 93 OK 14 95 - 14 - 4.0/10094=3, 7185/3.6=2...(4) H GLN 49 - QB ALA 93 lone 7 82 - 9 - 7185/3.6=2, 2594/4.9=2 HD22 ASN 87 - QB ALA 93 lone 5 100 - 5 - 7185/3.6=1 HD21 ASN 78 - QB ALA 93 lone 5 91 - 5 - 7185/3.6=1 HZ2 TRP 42 - QB ALA 93 lone 2 70 - 3 - Peak 10099 from cnoeabs.peaks (7.96, 1.31, 17.65 ppm; 5.16 A): 3 out of 4 assignments used, quality = 0.85: H GLN 96 + QB ALA 93 OK 78 99 - 79 - 7200/2.1=27, 7186/3.6=20...(10) H VAL 76 + QB ALA 93 OK 25 96 - 26 - 7186/3.6=6, 4.6/10097=5...(8) HD22 ASN 85 + QB ALA 93 OK 10 96 - 11 - 7186/3.6=3, 2581/2.1=3 HD22 ASN 68 - QB ALA 93 lone 5 68 - 8 - 2581/2.1=3, 7186/3.6=2 Peak 10103 from cnoeabs.peaks (7.10, 2.25, 36.98 ppm; 5.41 A): 5 out of 18 assignments used, quality = 0.67: HZ PHE 40 + HG3 GLU 94 OK 36 99 - 37 - 10766/1.8=9, 10766/3.0=7...(9) QD PHE 40 + HG3 GLU 94 OK 21 85 - 25 - 3.8/10765=5, ~10885=4...(8) QE PHE 40 + HG3 GLU 94 OK 18 68 - 27 - ~10766=6, 2.2/10765=6...(7) HZ PHE 40 + HG2 GLU 101 OK 11 48 - 23 - 10764/3.0=4, 10765=3...(9) HZ PHE 40 + HG3 GLU 101 OK 11 47 - 23 - 10764/3.0=4, 10765=3...(9) H LYS 98 - HG3 GLU 94 lone 10 100 - 10 - 4.5/7235=3, 3.8/10116=3 QD PHE 40 - HG2 GLU 101 poor 6 38 - 16 - 3.8/10765=2, ~10397=2...(7) QD PHE 40 - HG3 GLU 101 poor 6 36 - 16 - 3.8/10765=2, ~10397=2...(7) QE PHE 40 - HG2 GLU 101 poor 5 28 - 18 - 2.2/10765=3, ~10764=3...(8) QE PHE 40 - HG3 GLU 101 poor 5 27 - 18 - 2.2/10765=3, ~10764=3...(8) HH2 TRP 48 - HG3 GLU 94 lone 4 87 - 5 - HH2 TRP 48 - HG2 GLU 101 lone 2 38 - 5 - HH2 TRP 48 - HG3 GLU 101 lone 2 37 - 5 - HD2 HIS 59 - HG3 GLU 94 lone 2 88 - 2 - H LYS 98 - HG2 GLU 101 lone 1 50 - 3 - H LYS 98 - HG3 GLU 101 lone 1 48 - 3 - HD2 HIS 59 - HG2 GLU 101 lone 1 39 - 2 - HD2 HIS 59 - HG3 GLU 101 lone 1 38 - 2 - Peak 10111 from cnoeabs.peaks (1.31, 3.87, 58.54 ppm; 4.31 A): 3 out of 7 assignments used, quality = 0.94: QB ALA 93 + HA GLU 94 OK 91 100 - 91 - 4.9=66, 7179/3.0=29...(14) HG3 LYS 88 + HA GLU 94 OK 24 99 - 25 - 10116/3.7=5, 10113/3.7=5...(7) HB3 LYS 98 + HA GLU 94 OK 11 100 - 11 - 10113/3.7=2, 7179/3.0=2...(5) HG2 ARG 66 - HA GLU 94 lone 8 93 - 8 - 7179/3.0=2, 10113/3.7=1...(4) HB ILE 61 - HA GLU 94 poor 7 63 - 11 - 2.1/1916=2, 1908=1...(4) HB2 LYS 13 - HA GLU 94 lone 7 100 - 6 - 7179/3.0=1, 10113/3.7=1 HG2 LYS 58 - HA GLU 94 lone 5 79 - 7 - Peak 10113 from cnoeabs.peaks (1.32, 2.15, 36.98 ppm; 4.07 A): 2 out of 7 assignments used, quality = 0.75: QB ALA 93 + HG2 GLU 94 OK 68 100 - 69 - 10095/3.7=21...(13) HG3 LYS 88 + HG2 GLU 94 OK 21 100 - 21 - 10116/1.8=7, 10111/3.7=4...(5) HB3 LYS 98 - HG2 GLU 94 lone 8 99 - 8 - 10116/1.8=3, 10111/3.7=2...(4) HG LEU 83 - HG2 GLU 94 lone 7 71 - 10 - 5.1/2615=2, 10116/1.8=2...(4) HG2 ARG 66 - HG2 GLU 94 lone 5 82 - 6 - 10116/1.8=1, 10111/3.7=1 HB2 LYS 13 - HG2 GLU 94 lone 5 99 - 5 - 10116/1.8=1, 10111/3.7=1 HG2 LYS 58 - HG2 GLU 94 lone 3 63 - 4 - Peak 10114 from cnoeabs.peaks (0.80, 2.15, 36.98 ppm; 4.26 A): 4 out of 12 assignments used, quality = 0.91: QG2 ILE 90 + HG2 GLU 94 OK 76 95 - 81 - 3.2/10115=25...(40) QG2 VAL 69 + HG2 GLU 94 OK 39 93 - 43 - 3.2/2610=7, 10117/1.8=6...(17) QG2 ILE 28 + HG2 GLU 94 OK 27 96 - 28 - 3.2/10115=7, ~10118=4...(7) QD1 ILE 67 + HG2 GLU 94 OK 15 100 - 15 - 10117/1.8=2, 8433/3.0=1...(5) QD2 LEU 36 - HG2 GLU 94 lone 7 99 - 7 - 10117/1.8=1 QD1 ILE 11 - HG2 GLU 94 lone 5 73 - 7 - 3573/10115=1 HB3 LEU 55 - HG2 GLU 94 lone 5 79 - 6 - 4.0/6699=3 QG2 ILE 23 - HG2 GLU 94 lone 5 100 - 5 - HG2 LYS 52 - HG2 GLU 94 lone 5 100 - 5 - HB2 LYS 84 - HG2 GLU 94 lone 4 57 - 7 - 4.0/2609=2, 11179/3.7=1 QD1 LEU 17 - HG2 GLU 94 lone 2 61 - 3 - QG2 VAL 6 - HG2 GLU 94 lone 2 57 - 3 - Peak 10115 from cnoeabs.peaks (0.67, 2.15, 36.98 ppm; 3.65 A): 2 out of 3 assignments used, quality = 0.77: QD1 ILE 90 + HG2 GLU 94 OK 70 99 - 71 - 10118/1.8=16...(27) QD1 ILE 28 + HG2 GLU 94 OK 21 97 - 21 - 10118/1.8=6, 3.2/10114=3...(6) QG2 VAL 21 - HG2 GLU 94 lone 8 81 - 9 - 10108/4.9=3, 10118/1.8=2 Peak 10116 from cnoeabs.peaks (1.32, 2.25, 36.98 ppm; 3.97 A): 2 out of 21 assignments used, quality = 0.74: QB ALA 93 + HG3 GLU 94 OK 65 100 - 65 - 10113/1.8=21...(11) HG3 LYS 88 + HG3 GLU 94 OK 26 100 - 26 - 10113/1.8=7, 10081=4...(8) HB3 LYS 98 - HG3 GLU 94 lone 10 99 - 10 - 10113/1.8=3, 10111/3.7=2...(5) HG LEU 83 - HG3 GLU 94 poor 8 71 - 11 - 10113/1.8=2, 5.1/2622=2...(4) HG2 ARG 66 - HG3 GLU 94 lone 5 82 - 6 - 10113/1.8=2, 10111/3.7=1 HB2 LYS 13 - HG3 GLU 94 lone 5 99 - 5 - 10113/1.8=2 HG3 LYS 88 - HG2 GLU 101 lone 3 51 - 6 - HG3 LYS 88 - HG3 GLU 101 lone 3 49 - 6 - HG2 LYS 58 - HG3 GLU 94 lone 3 63 - 5 - QB ALA 93 - HG2 GLU 101 lone 2 50 - 4 - QB ALA 93 - HG3 GLU 101 lone 2 49 - 4 - HB2 LYS 13 - HG2 GLU 101 lone 2 48 - 3 - 252/4.9=2 HB2 LYS 13 - HG3 GLU 101 lone 2 47 - 3 - 252/4.9=2 HB3 LYS 98 - HG2 GLU 101 lone 1 49 - 2 - HB3 LYS 98 - HG3 GLU 101 lone 1 48 - 2 - HG LEU 83 - HG2 GLU 101 lone 1 30 - 2 - HG2 ARG 66 - HG2 GLU 101 lone 1 36 - 2 - HG LEU 83 - HG3 GLU 101 lone 1 29 - 2 - HG2 ARG 66 - HG3 GLU 101 lone 1 35 - 2 - HG2 LYS 58 - HG2 GLU 101 lone 0 26 - 1 - HG2 LYS 58 - HG3 GLU 101 lone 0 25 - 1 - Peak 10117 from cnoeabs.peaks (0.80, 2.25, 36.98 ppm; 4.23 A): 5 out of 36 assignments used, quality = 0.89: QG2 ILE 90 + HG3 GLU 94 OK 71 95 - 75 - 3.2/10118=16, ~10115=16...(35) QG2 VAL 69 + HG3 GLU 94 OK 37 93 - 40 - 10114/1.8=8, 3.2/2617=6...(16) QG2 ILE 28 + HG3 GLU 94 OK 24 96 - 25 - 3.2/10118=6, 10114/1.8=5...(5) QD1 ILE 67 + HG3 GLU 94 OK 11 100 - 11 - 10114/1.8=3, 8433/3.0=1 QD1 ILE 11 + HG2 GLU 101 OK 10 31 - 33 - 2.9/8050=4, ~8050=3...(17) QD1 ILE 11 - HG3 GLU 101 poor 10 30 - 33 - 2.9/8050=4, ~8050=3...(17) QG2 ILE 90 - HG2 GLU 101 poor 7 44 - 16 - 3.2/10118=2, ~10118=1 QD2 LEU 36 - HG3 GLU 94 lone 7 99 - 7 - 10114/1.8=1 QG2 ILE 90 - HG3 GLU 101 poor 7 43 - 16 - 3.2/10118=2, ~10118=1 QD1 LEU 17 - HG2 GLU 101 poor 5 25 - 21 - 2.1/10215=3, ~10215=2...(6) QD1 LEU 17 - HG3 GLU 101 poor 5 24 - 21 - 2.1/10215=3, ~10215=2...(6) QD1 ILE 11 - HG3 GLU 94 lone 5 73 - 7 - 10114/1.8=1 QG2 ILE 23 - HG3 GLU 94 lone 4 100 - 4 - HG2 LYS 52 - HG3 GLU 94 lone 4 100 - 4 - QG2 VAL 69 - HG2 GLU 101 lone 4 43 - 9 - 3.2/2174=1, ~2174=1 QG2 VAL 69 - HG3 GLU 101 lone 4 42 - 9 - 3.2/2174=1, ~2174=1 HB2 LYS 84 - HG3 GLU 94 lone 4 57 - 6 - 4.0/2616=2, 11179/3.7=1 HB3 LEU 55 - HG3 GLU 94 lone 3 79 - 4 - QG2 ILE 28 - HG2 GLU 101 lone 2 45 - 5 - QD1 LEU 17 - HG3 GLU 94 lone 2 61 - 3 - QG2 ILE 28 - HG3 GLU 101 lone 2 44 - 5 - QD1 ILE 67 - HG2 GLU 101 lone 2 51 - 4 - 8441/4.9=1 QD1 ILE 67 - HG3 GLU 101 lone 2 49 - 4 - 8441/4.9=1 QG2 VAL 6 - HG3 GLU 94 lone 2 57 - 3 - QD2 LEU 36 - HG2 GLU 101 lone 1 49 - 3 - QD2 LEU 36 - HG3 GLU 101 lone 1 48 - 3 - QG2 ILE 23 - HG2 GLU 101 lone 1 50 - 2 - QG2 ILE 23 - HG3 GLU 101 lone 1 49 - 2 - HG2 LYS 52 - HG2 GLU 101 lone 1 50 - 2 - HG2 LYS 52 - HG3 GLU 101 lone 1 49 - 2 - HB3 LEU 55 - HG2 GLU 101 lone 1 34 - 2 - HB3 LEU 55 - HG3 GLU 101 lone 1 33 - 2 - QG2 VAL 6 - HG2 GLU 101 lone 0 23 - 2 - QG2 VAL 6 - HG3 GLU 101 lone 0 22 - 2 - HB2 LYS 84 - HG2 GLU 101 lone 0 23 - 1 - HB2 LYS 84 - HG3 GLU 101 lone 0 22 - 1 - Peak 10118 from cnoeabs.peaks (0.68, 2.25, 36.98 ppm; 3.93 A): 3 out of 9 assignments used, quality = 0.77: QD1 ILE 90 + HG3 GLU 94 OK 66 92 - 72 - 10115/1.8=28...(30) QD1 ILE 28 + HG3 GLU 94 OK 25 100 - 25 - 10115/1.8=8, 10108/4.9=3...(7) QG2 VAL 21 + HG3 GLU 94 OK 10 96 - 10 - 10108/4.9=3, 10115/1.8=3 QD1 ILE 90 - HG2 GLU 101 poor 7 42 - 17 - 9052/1.8=2, 9052=1, 10462/3.0=1 QD1 ILE 90 - HG3 GLU 101 poor 7 41 - 17 - 9052/1.8=2, 9052=1, 10462/3.0=1 QG2 VAL 21 - HG2 GLU 101 lone 4 45 - 8 - 8881/4.9=2, 590/4.0=1 QG2 VAL 21 - HG3 GLU 101 lone 4 44 - 8 - 8881/4.9=2, 590/4.0=1 QD1 ILE 28 - HG2 GLU 101 lone 3 51 - 6 - QD1 ILE 28 - HG3 GLU 101 lone 3 49 - 6 - Peak 10123 from cnoeabs.peaks (1.14, 3.47, 55.19 ppm; 4.21 A): 6 out of 11 assignments used, quality = 0.73: HB2 LYS 98 + HA ALA 95 OK 28 100 - 28 - 1.8/8523=12, 3.8/10132=7...(4) HG LEU 51 + HA ALA 95 OK 18 77 - 24 - 1467=4, 4.8/10133=4...(6) HB2 LEU 51 + HA ALA 95 OK 18 63 - 28 - 4.0/10133=5, 1.8/1459=4...(9) HG3 ARG 66 + HA ALA 95 OK 18 99 - 18 - 1.8/8523=6, 2062=3...(5) HD3 LYS 52 + HA ALA 95 OK 18 95 - 19 - 1.8/9422=3, 2.9/9421=3...(7) HD3 LYS 98 + HA ALA 95 OK 17 82 - 21 - 3.5/8523=8, 6.3/10132=4...(4) HG2 LYS 13 - HA ALA 95 lone 5 99 - 5 - 3.0/8523=2 HG3 LYS 13 - HA ALA 95 lone 5 99 - 5 - 3.0/8523=2 QD1 LEU 36 - HA ALA 95 lone 5 99 - 5 - HB VAL 14 - HA ALA 95 lone 3 94 - 3 - QG2 THR 5 - HA ALA 95 lone 1 100 - 1 - Peak 10124 from cnoeabs.peaks (0.67, -0.02, 15.59 ppm; 3.82 A): 3 out of 3 assignments used, quality = 0.78: QD1 ILE 90 + QB ALA 95 OK 52 99 - 53 - 8522/2.1=18, 10933=17...(12) QG2 VAL 21 + QB ALA 95 OK 45 82 - 55 - 591=13, 8522/2.1=12...(10) QD1 ILE 28 + QB ALA 95 OK 15 98 - 15 - 8522/2.1=5, 10933=4, 10121/2.9=3 Peak 10129 from cnoeabs.peaks (7.68, -0.02, 15.59 ppm; 4.23 A): 6 out of 7 assignments used, quality = 0.78: QD PHE 79 + QB ALA 95 OK 35 100 - 35 - 10838=8, 10133/2.1=8...(7) HE3 TRP 16 + QB ALA 95 OK 34 100 - 34 - 2.5/10934=11...(5) H GLU 94 + QB ALA 95 OK 25 68 - 37 - 10109=14, 7185/2.9=14...(4) H LEU 51 + QB ALA 95 OK 15 97 - 16 - 10133/2.1=6, 2.9/2628=4, ~7196=2 H VAL 69 + QB ALA 95 OK 12 100 - 12 - 10133/2.1=5, ~7191=3, 7190/2.9=1 H LYS 84 + QB ALA 95 OK 11 88 - 12 - 7190/2.9=3, 10133/2.1=2...(5) H TYR 39 - QB ALA 95 lone 3 77 - 4 - 10133/2.1=1 Peak 10130 from cnoeabs.peaks (7.29, -0.02, 15.59 ppm; 3.60 A): 4 out of 14 assignments used, quality = 0.65: QE PHE 104 + QB ALA 95 OK 30 96 - 32 - 2.2/10131=12, 8521/2.1=9...(5) QE PHE 79 + QB ALA 95 OK 24 99 - 25 - 2.2/10129=7, 8521/2.1=6...(5) QD PHE 99 + QB ALA 95 OK 23 100 - 23 - 10856=7, 8521/2.1=5...(10) HE3 TRP 80 + QB ALA 95 OK 13 100 - 13 - 8521/2.1=3, 5.3/10519=2...(5) HH2 TRP 42 - QB ALA 95 poor 9 93 - 10 - 2.5/10934=3, 8521/2.1=2 H ASN 20 - QB ALA 95 lone 8 96 - 8 - 4.6/10809=3, 8521/2.1=1 HE3 TRP 60 - QB ALA 95 lone 6 100 - 6 - 5.0/10934=1 HE22 GLN 86 - QB ALA 95 lone 4 88 - 5 - 10030/4.8=2 HZ2 TRP 48 - QB ALA 95 lone 4 85 - 5 - 8521/2.1=2, ~10132=2 H PHE 99 - QB ALA 95 lone 4 61 - 6 - 4.5/10856=5 HE3 TRP 48 - QB ALA 95 lone 4 88 - 4 - 9296/2.1=2 HH2 TRP 60 - QB ALA 95 lone 3 63 - 4 - 2.5/10934=2 HZ PHE 10 - QB ALA 95 lone 2 85 - 2 - HE22 GLN 81 - QB ALA 95 lone 1 61 - 1 - Peak 10131 from cnoeabs.peaks (6.84, -0.02, 15.59 ppm; 4.63 A): 2 out of 8 assignments used, quality = 0.53: HZ PHE 104 + QB ALA 95 OK 47 93 - 51 - 11120=23, 2.2/10130=10...(8) HZ2 TRP 80 + QB ALA 95 OK 11 75 - 14 - 2.8/10519=7, 5.0/10130=3 HD1 TRP 42 - QB ALA 95 lone 9 98 - 9 - 5.0/10934=3, 10714/585=2...(4) HH2 TRP 80 - QB ALA 95 poor 8 63 - 12 - 5.0/10519=4, 4.3/10130=3...(4) HD21 ASN 87 - QB ALA 95 lone 4 94 - 4 - 1.7/2627=1 H TRP 60 - QB ALA 95 lone 3 57 - 6 - 5.5/10914=1 HZ PHE 41 - QB ALA 95 lone 1 99 - 2 - HD21 ASN 71 - QB ALA 95 lone 1 68 - 1 - Peak 10132 from cnoeabs.peaks (7.10, 3.47, 55.19 ppm; 4.72 A): 4 out of 7 assignments used, quality = 0.56: H LYS 98 + HA ALA 95 OK 29 99 - 29 - 3.8/8523=10, 10150=9...(4) HZ PHE 40 + HA ALA 95 OK 17 99 - 17 - 3.8/10756=4, 10763=3 QD PHE 40 + HA ALA 95 OK 14 81 - 17 - 10756=5, 2.2/10396=3...(4) QE PHE 40 + HA ALA 95 OK 13 73 - 18 - 2.2/10756=5, 2.2/10763=3...(4) HH2 TRP 48 - HA ALA 95 poor 10 91 - 11 - 2.5/8521=2, 4.3/9296=2 HE22 GLN 72 - HA ALA 95 lone 2 63 - 4 - HD2 HIS 59 - HA ALA 95 lone 1 84 - 2 - Peak 10133 from cnoeabs.peaks (7.69, 3.47, 55.19 ppm; 4.98 A): 5 out of 6 assignments used, quality = 0.86: QD PHE 79 + HA ALA 95 OK 49 100 - 49 - 10838/2.1=16, 2.2/8521=9...(9) H LEU 51 + HA ALA 95 OK 38 100 - 38 - 10129/2.1=5, 4.0/10123=4...(11) HE3 TRP 16 + HA ALA 95 OK 28 99 - 29 - 10129/2.1=11, ~10934=10...(4) H VAL 69 + HA ALA 95 OK 27 100 - 27 - 6921=6, 10129/2.1=4...(7) H LYS 84 + HA ALA 95 OK 13 75 - 18 - 10129/2.1=4, 7190/2.9=3...(6) H TYR 39 - HA ALA 95 lone 8 90 - 9 - 6470=2, 4.6/6464=1...(4) Peak 10136 from cnoeabs.peaks (1.31, 1.72, 28.40 ppm; 5.18 A): 3 out of 7 assignments used, quality = 0.94: QB ALA 93 + HB2 GLN 96 OK 79 100 - 79 - 10094/1.8=24...(11) HG3 LYS 88 + HB2 GLN 96 OK 50 99 - 50 - 10137/1.8=8, 10135/4.0=6...(24) HG2 ARG 66 + HB2 GLN 96 OK 45 92 - 49 - 10135/4.0=5, 2055=4...(21) HB3 LYS 98 - HB2 GLN 96 OK 16 100 - 16 - 10139/4.1=7, 10135/4.0=3 HG2 LYS 58 - HB2 GLN 96 OK 14 77 - 18 - 9563/3.0=3, ~9565=2...(6) HB2 LYS 13 - HB2 GLN 96 lone 9 100 - 9 - 10139/4.1=2, 10137/1.8=2 HB ILE 61 - HB2 GLN 96 poor 8 61 - 14 - ~9506=2, ~9625=2...(5) Peak 10137 from cnoeabs.peaks (1.33, 1.87, 28.40 ppm; 5.14 A): 6 out of 14 assignments used, quality = 0.93: QB ALA 93 + HB3 GLN 96 OK 73 93 - 79 - 10094=22, 2.1/2650=21...(12) HG3 LYS 88 + HB3 GLN 96 OK 49 99 - 50 - 10136/1.8=7, 10135/4.0=5...(24) HG LEU 83 + HB3 GLN 96 OK 22 92 - 24 - 10592/4.6=3, ~11175=3...(12) HB3 LYS 98 + HB3 GLN 96 OK 14 91 - 15 - 10139/4.1=6, 10135/4.0=3 HD3 LYS 58 + HB3 GLN 96 OK 12 77 - 16 - 9565/3.0=3, ~9563=2...(6) HB2 LYS 13 + HB3 GLN 96 OK 10 88 - 12 - 10139/4.1=2, 10136/1.8=1...(5) HD3 LYS 58 - HB2 GLU 56 poor 5 23 - 21 - 1815/4.3=5, ~9526=3...(9) HG3 LYS 88 - HB2 GLU 56 lone 2 34 - 7 - 10086/1.8=1 HB2 LYS 13 - HB2 GLU 56 lone 2 27 - 8 - 4.6/8811=3 QB ALA 93 - HB2 GLU 56 lone 2 30 - 6 - 10094/1.8=2, 2.1/2583=1 HG3 LYS 31 - HB3 GLN 96 lone 2 59 - 3 - HG LEU 83 - HB2 GLU 56 lone 1 29 - 3 - HB3 LYS 98 - HB2 GLU 56 lone 1 29 - 2 - HG3 LYS 31 - HB2 GLU 56 lone 0 16 - 3 - Peak 10143 from cnoeabs.peaks (7.28, 3.81, 56.41 ppm; 4.21 A): 2 out of 13 assignments used, quality = 0.96: H PHE 99 + HA LYS 98 OK 93 93 - 100 - 3.6=100 QD PHE 99 + HA LYS 98 OK 41 85 - 48 - 10731/3.0=11...(14) HE3 TRP 48 - HA LYS 98 OK 23 100 - 23 - 10142/2.9=3, 10144/3.0=3...(10) HH2 TRP 60 - HA LYS 98 OK 19 94 - 20 - 10142/2.9=3, 9587/3.0=3...(10) QE PHE 10 - HA LYS 98 OK 17 84 - 21 - 10142/2.9=3, 10879/3.0=2...(9) QE PHE 79 - HA LYS 98 OK 16 77 - 21 - 10145/3.0=2, 10144/3.0=2...(10) HZ PHE 79 - HA LYS 98 OK 11 82 - 13 - 10142/2.9=2, 3.8/5668=1...(6) QE PHE 104 - HA LYS 98 OK 10 68 - 16 - 5675/3.6=3, 10145/3.0=2...(7) HE3 TRP 60 - HA LYS 98 poor 10 87 - 11 - 10144/3.0=2, 10145/3.0=1...(4) HE22 GLN 86 - HA LYS 98 lone 8 100 - 8 - 10142/2.9=2 H ASN 20 - HA LYS 98 lone 6 68 - 9 - 8116/4.9=1, 10145/3.0=1 HH2 TRP 42 - HA LYS 98 lone 5 100 - 5 - HE3 TRP 80 - HA LYS 98 lone 5 85 - 5 - Peak 10144 from cnoeabs.peaks (7.28, 1.15, 32.12 ppm; 3.53 A): 10 out of 15 assignments used, quality = 0.95: H PHE 99 + HB2 LYS 98 OK 62 82 - 76 - 4.2=61, 10142/3.8=10...(12) QD PHE 99 + HB2 LYS 98 OK 52 95 - 55 - 10731/1.8=10...(23) HE3 TRP 48 + HB2 LYS 98 OK 19 98 - 20 - 10145/1.8=3, 2.5/9337=3...(10) QE PHE 79 + HB2 LYS 98 OK 17 90 - 19 - 10145/1.8=3, 10147/3.5=2...(9) QE PHE 10 + HB2 LYS 98 OK 16 70 - 22 - ~10801=2, 10145/1.8=2...(10) QE PHE 104 + HB2 LYS 98 OK 15 82 - 18 - 10145/1.8=2, 5675/4.2=2...(7) HH2 TRP 60 + HB2 LYS 98 OK 15 84 - 17 - 2.5/9606=2, 9587=2...(5) HZ2 TRP 48 + HB2 LYS 98 OK 14 65 - 22 - 2.5/2696=3, 10145/1.8=2...(11) HE3 TRP 60 + HB2 LYS 98 OK 13 96 - 13 - 4.3/9587=2, 10145/1.8=1 HZ PHE 10 + HB2 LYS 98 OK 11 65 - 17 - 2.2/10879=2, 10801/3.5=2...(8) HZ PHE 79 - HB2 LYS 98 poor 9 68 - 14 - ~10145=1, 10145/1.8=1 H ASN 20 - HB2 LYS 98 lone 7 82 - 8 - 8116/3.5=2, 10145/1.8=1 HE3 TRP 80 - HB2 LYS 98 lone 6 95 - 6 - HE22 GLN 86 - HB2 LYS 98 lone 6 98 - 6 - 10142/3.8=1 HH2 TRP 42 - HB2 LYS 98 lone 4 99 - 4 - Peak 10145 from cnoeabs.peaks (7.29, 1.31, 32.12 ppm; 3.48 A): 9 out of 15 assignments used, quality = 0.93: H PHE 99 + HB3 LYS 98 OK 57 77 - 74 - 4.2=58, 4.7/7248=9...(12) QD PHE 99 + HB3 LYS 98 OK 51 97 - 53 - 10731=9, 10144/1.8=7...(22) HE3 TRP 48 + HB3 LYS 98 OK 18 96 - 19 - 10144/1.8=3, ~9337=2...(10) QE PHE 79 + HB3 LYS 98 OK 17 93 - 18 - 10144/1.8=2, 10148/3.5=2...(9) HZ2 TRP 48 + HB3 LYS 98 OK 16 71 - 22 - 2.5/2706=4, ~9333=2...(11) QE PHE 104 + HB3 LYS 98 OK 15 87 - 17 - 5675/4.2=2, 10144/1.8=2...(7) QE PHE 10 + HB3 LYS 98 OK 12 63 - 19 - 10144/1.8=2, ~10801=2...(9) HH2 TRP 60 + HB3 LYS 98 OK 12 79 - 15 - 9587/1.8=2, 10142/3.8=2...(5) HZ PHE 10 + HB3 LYS 98 OK 10 71 - 14 - 10801/3.5=2, ~10879=1...(7) HE3 TRP 60 - HB3 LYS 98 lone 10 98 - 10 - 10144/1.8=2 HZ PHE 79 - HB3 LYS 98 poor 8 61 - 13 - ~10144=1, 10144/1.8=1 H ASN 20 - HB3 LYS 98 lone 8 87 - 9 - 8116/3.5=2, 10148/3.5=1 HE22 GLN 86 - HB3 LYS 98 lone 6 96 - 6 - 10142/3.8=1 HE3 TRP 80 - HB3 LYS 98 lone 5 97 - 5 - HH2 TRP 42 - HB3 LYS 98 lone 4 99 - 4 - Peak 10146 from cnoeabs.peaks (7.28, 0.25, 23.77 ppm; 4.84 A): 2 out of 15 assignments used, quality = 0.96: H PHE 99 + HG2 LYS 98 OK 82 82 - 100 - 4.8=100 QD PHE 99 + HG2 LYS 98 OK 77 95 - 82 - 10731/3.0=16, 10916=15...(25) HE3 TRP 48 - HG2 LYS 98 OK 30 98 - 31 - ~9337=4, ~9337=3...(11) QE PHE 79 - HG2 LYS 98 OK 28 90 - 32 - ~10700=4, 10147/3.0=4...(12) QE PHE 104 - HG2 LYS 98 OK 27 82 - 33 - 2.2/11121=3, 5675/4.8=3...(16) QE PHE 10 - HG2 LYS 98 OK 26 70 - 37 - ~10801=4, 10877/3.0=3...(19) HZ2 TRP 48 - HG2 LYS 98 OK 23 65 - 36 - 2.5/2716=4, ~9333=4...(13) HH2 TRP 60 - HG2 LYS 98 OK 21 84 - 25 - 9587/3.0=3, 10142/4.9=2...(11) HZ PHE 10 - HG2 LYS 98 OK 17 65 - 26 - 10801/3.0=4, ~10877=3...(13) HE3 TRP 60 - HG2 LYS 98 OK 17 96 - 17 - 10144/3.0=2, ~9611=2...(8) H ASN 20 - HG2 LYS 98 OK 16 82 - 19 - 8116/3.0=3, 6242/3.6=2...(9) HZ PHE 79 - HG2 LYS 98 OK 16 68 - 24 - ~10148=2, ~10147=2...(14) HE3 TRP 80 - HG2 LYS 98 poor 10 95 - 10 - 10144/3.0=1 HE22 GLN 86 - HG2 LYS 98 lone 10 98 - 10 - 10142/4.9=2, 10145/3.0=1 HH2 TRP 42 - HG2 LYS 98 lone 8 99 - 8 - Peak 10147 from cnoeabs.peaks (7.29, 0.87, 27.70 ppm; 4.10 A): 5 out of 13 assignments used, quality = 0.91: QD PHE 99 + HD2 LYS 98 OK 71 99 - 72 - 10148/1.8=11...(24) H PHE 99 + HD2 LYS 98 OK 37 70 - 53 - 3.0/10160=9, 3.6/2737=8...(15) QE PHE 79 + HD2 LYS 98 OK 25 96 - 26 - 10148/1.8=4, ~10700=3...(12) QE PHE 104 + HD2 LYS 98 OK 21 92 - 23 - 10148/1.8=3, ~11121=2...(11) HZ2 TRP 48 + HD2 LYS 98 OK 20 79 - 26 - 10148/1.8=3, ~9333=2...(12) HE3 TRP 48 - HD2 LYS 98 OK 19 93 - 20 - 10148/1.8=3, 10144/3.5=2...(9) HZ PHE 10 - HD2 LYS 98 OK 18 79 - 23 - 2.2/10877=4, 10801/1.8=3...(9) H ASN 20 - HD2 LYS 98 OK 17 92 - 19 - 8116=4, 6242/3.0=2...(4) HE3 TRP 60 - HD2 LYS 98 OK 13 99 - 13 - 10148/1.8=2, ~9611=2...(5) HH2 TRP 60 - HD2 LYS 98 OK 12 71 - 17 - 9587/3.5=2, ~9611=2...(10) HE3 TRP 80 - HD2 LYS 98 lone 7 99 - 6 - HE22 GLN 86 - HD2 LYS 98 lone 6 93 - 7 - HH2 TRP 42 - HD2 LYS 98 lone 5 96 - 6 - Peak 10148 from cnoeabs.peaks (7.30, 1.11, 27.70 ppm; 3.85 A): 8 out of 26 assignments used, quality = 0.91: QD PHE 99 + HD3 LYS 98 OK 64 100 - 64 - 10731/3.5=9, 10147/1.8=9...(25) QE PHE 79 + HD3 LYS 98 OK 22 100 - 22 - 2.2/10700=4, 10147/1.8=3...(10) QE PHE 104 + HD3 LYS 98 OK 21 98 - 21 - 10147/1.8=3, ~11121=2...(11) HZ2 TRP 48 + HD3 LYS 98 OK 20 91 - 23 - 10147/1.8=2, 9336/3.5=2...(12) HZ PHE 10 + HD3 LYS 98 OK 19 91 - 21 - 10801=3, ~10877=3...(8) HE3 TRP 48 + HD3 LYS 98 OK 16 82 - 19 - 10147/1.8=2, 10145/3.5=2...(10) H ASN 20 + HD3 LYS 98 OK 13 98 - 13 - 8116/1.8=3, 6242/3.0=2 HE3 TRP 60 + HD3 LYS 98 OK 12 100 - 12 - 10147/1.8=2, 2.5/9611=2...(4) QD PHE 99 - HG3 ARG 66 poor 7 55 - 13 - 10731/1.8=3, 10162=2 HZ2 TRP 48 - HG3 ARG 66 poor 7 45 - 15 - 10892/2.8=2, 9332/2.9=2...(6) HE3 TRP 80 - HD3 LYS 98 lone 6 100 - 6 - HE3 TRP 48 - HG3 ARG 66 poor 5 39 - 12 - 4.7/9316=2, 8655/2.8=2...(5) HE22 GLN 86 - HD3 LYS 98 lone 4 82 - 5 - HH2 TRP 42 - HD3 LYS 98 lone 4 88 - 4 - HE3 TRP 60 - HG3 ARG 66 lone 4 55 - 7 - 2.5/9611=1 QE PHE 104 - HG3 ARG 66 lone 3 52 - 6 - HZ PHE 10 - HG3 ARG 66 lone 3 45 - 7 - 3.8/8721=1 HE3 TRP 80 - HG3 ARG 66 lone 3 55 - 5 - 4.3/11244=1, 11172/3.8=1 QE PHE 79 - HG3 ARG 66 lone 2 54 - 5 - HE22 GLN 81 - HD3 LYS 98 lone 2 70 - 3 - HZ3 TRP 42 - HD3 LYS 98 lone 2 63 - 3 - HE22 GLN 81 - HG3 ARG 66 lone 1 32 - 4 - ~10974=1 H ASN 20 - HG3 ARG 66 lone 1 52 - 2 - HE22 GLN 86 - HG3 ARG 66 lone 1 39 - 2 - HH2 TRP 42 - HG3 ARG 66 lone 1 43 - 1 - HZ3 TRP 42 - HG3 ARG 66 lone 0 28 - 1 - Peak 10149 from cnoeabs.peaks (7.29, 2.44, 41.65 ppm; 4.12 A): 6 out of 42 assignments used, quality = 0.91: QD PHE 99 + HE2 LYS 98 OK 53 100 - 53 - 10148/3.0=9, 10916/3.6=8...(18) QD PHE 99 + HE3 LYS 98 OK 53 100 - 53 - 10148/3.0=9, 10916/3.6=8...(18) H ASN 20 + HE2 LYS 98 OK 21 96 - 21 - 6242=4, 6242/1.8=3...(7) H ASN 20 + HE3 LYS 98 OK 21 95 - 21 - 6242=4, 6242/1.8=3...(7) QE PHE 79 + HE2 LYS 98 OK 20 99 - 20 - 2.2/10701=3, 10148/3.0=3...(9) QE PHE 79 + HE3 LYS 98 OK 20 98 - 20 - 2.2/10701=3, 10148/3.0=3...(9) H PHE 99 - HE2 LYS 98 OK 19 61 - 31 - ~10160=5, 10145/5.2=5...(10) H PHE 99 - HE3 LYS 98 OK 19 61 - 31 - ~10160=5, 10145/5.2=5...(10) QE PHE 104 - HE2 LYS 98 OK 16 96 - 17 - 10148/3.0=3, 10147/3.0=2...(9) QE PHE 104 - HE3 LYS 98 OK 16 95 - 17 - 10148/3.0=3, 10147/3.0=2...(9) HZ PHE 10 - HE2 LYS 98 OK 15 85 - 18 - 3.8/10728=4, 10801/3.0=3...(5) HZ PHE 10 - HE3 LYS 98 OK 15 85 - 18 - 3.8/10728=4, 10801/3.0=3...(5) HE3 TRP 48 - HE2 LYS 98 OK 11 88 - 13 - 10147/3.0=2, 10148/3.0=2...(6) HE3 TRP 48 - HE3 LYS 98 OK 11 88 - 13 - 10147/3.0=2, 10148/3.0=2...(6) HZ2 TRP 48 - HE2 LYS 98 OK 11 85 - 13 - 10148/3.0=3, 10147/3.0=2...(7) HZ2 TRP 48 - HE3 LYS 98 OK 11 85 - 13 - 10148/3.0=3, 10147/3.0=2...(7) HE3 TRP 60 - HE3 LYS 98 OK 11 100 - 11 - 10148/3.0=2, 10147/3.0=1...(4) HE3 TRP 60 - HE2 LYS 98 OK 11 100 - 11 - 10148/3.0=2, 10147/3.0=1...(4) HZ PHE 10 - HB2 ASP 65 poor 8 53 - 16 - 3.8/10728=5, ~11138=3...(6) HH2 TRP 60 - HE3 LYS 98 poor 7 63 - 11 - 10147/3.0=1, ~9611=1...(6) HH2 TRP 60 - HE2 LYS 98 poor 7 63 - 11 - 10147/3.0=1, ~9611=1...(6) QD PHE 99 - HB2 ASP 65 lone 6 69 - 9 - 10845/4.0=2, ~10466=1 HE3 TRP 80 - HE3 LYS 98 lone 6 100 - 5 - HE3 TRP 80 - HE2 LYS 98 lone 6 100 - 5 - HE22 GLN 86 - HE2 LYS 98 lone 5 88 - 6 - HE22 GLN 86 - HE3 LYS 98 lone 5 88 - 6 - HE3 TRP 60 - HB2 ASP 65 lone 5 69 - 7 - 5.4/6846=2, 6784/4.0=2 HH2 TRP 42 - HE2 LYS 98 lone 4 93 - 4 - HH2 TRP 42 - HE3 LYS 98 lone 4 93 - 4 - H ASN 20 - HB2 ASP 65 lone 3 63 - 5 - HE3 TRP 80 - HB2 ASP 65 lone 3 69 - 4 - HE22 GLN 81 - HB2 ASP 65 lone 3 36 - 8 - ~10466=2 QE PHE 79 - HB2 ASP 65 lone 2 66 - 4 - HE22 GLN 81 - HE2 LYS 98 lone 2 61 - 4 - HE22 GLN 81 - HE3 LYS 98 lone 2 61 - 4 - H PHE 99 - HB2 ASP 65 lone 2 36 - 6 - 4.2/2714=1, 4.8/2724=1 QE PHE 104 - HB2 ASP 65 lone 2 63 - 3 - HE22 GLN 86 - HB2 ASP 65 lone 1 55 - 2 - HE3 TRP 48 - HB2 ASP 65 lone 1 55 - 2 - HZ2 TRP 48 - HB2 ASP 65 lone 1 53 - 2 - HH2 TRP 60 - HB2 ASP 65 lone 1 37 - 3 - HH2 TRP 42 - HB2 ASP 65 lone 1 60 - 1 - Peak 10152 from cnoeabs.peaks (3.45, 1.15, 32.12 ppm; 4.24 A): 4 out of 6 assignments used, quality = 0.90: HA LEU 51 + HB2 LYS 98 OK 61 92 - 67 - 10154/1.8=11...(30) HA ARG 66 + HB2 LYS 98 OK 52 99 - 53 - 10154/1.8=9, 3.8/2699=7...(22) HA ALA 95 + HB2 LYS 98 OK 25 85 - 29 - 8523/1.8=10, 10123=9...(4) HA GLN 49 + HB2 LYS 98 OK 24 100 - 24 - 10154/1.8=4, 10150/3.8=4...(9) HB3 TRP 80 - HB2 LYS 98 lone 8 87 - 9 - 10154/1.8=2, 10150/3.8=1 HB2 SER 38 - HB2 LYS 98 lone 3 59 - 5 - 10150/3.8=1 Peak 10154 from cnoeabs.peaks (3.47, 1.31, 32.12 ppm; 4.28 A): 4 out of 6 assignments used, quality = 0.92: HA LEU 51 + HB3 LYS 98 OK 67 100 - 67 - 10152/1.8=12...(27) HA ARG 66 + HB3 LYS 98 OK 50 99 - 50 - 10152/1.8=10, 2025=6...(20) HA ALA 95 + HB3 LYS 98 OK 36 100 - 36 - 8523=15, 10123/1.8=8...(5) HA GLN 49 + HB3 LYS 98 OK 22 98 - 22 - 10152/1.8=5, 10150/3.8=4...(8) HB3 TRP 80 - HB3 LYS 98 lone 9 100 - 9 - 10152/1.8=2, 10150/3.8=2 HB2 SER 38 - HB3 LYS 98 lone 5 92 - 5 - 10150/3.8=1 Peak 10156 from cnoeabs.peaks (3.12, 7.31, 132.56 ppm; 4.55 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PHE 99 + QD PHE 99 OK 100 100 - 100 - 2.7=100 HB2 HIS 7 - QD PHE 99 OK 40 94 - 42 - 3795/2.7=7, 3788/3.0=6...(14) HB3 ASN 71 - QD PHE 99 OK 38 98 - 39 - 3795/2.7=6, 3788/3.0=5...(13) HB2 TRP 16 - QD PHE 99 OK 32 95 - 34 - 1.8/8838=7, 3795/2.7=4...(11) HA LYS 52 - QD PHE 99 OK 23 72 - 32 - 3.0/10915=5, 3.8/10917=5...(13) HB3 ASN 87 - QD PHE 99 OK 12 98 - 11 - 3795/2.7=2, 3788/3.0=2...(4) Peak 10157 from cnoeabs.peaks (3.02, 7.31, 132.56 ppm; 4.89 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 99 + QD PHE 99 OK 100 100 - 100 - 2.7=100 HB2 ASN 68 - QD PHE 99 OK 39 92 - 42 - ~2149=6, 3801/2.7=5...(15) HB3 ASN 68 - QD PHE 99 OK 39 92 - 42 - ~2149=6, 3801/2.7=5...(15) HB3 HIS 7 - QD PHE 99 OK 37 91 - 41 - 1.8/10156=8, 3801/2.7=7...(11) HB3 PHE 41 - QD PHE 99 OK 22 99 - 22 - 3801/2.7=3, ~1151=3...(7) HE3 LYS 58 - QD PHE 99 OK 19 92 - 20 - 3.9/10731=4, 3801/2.7=2...(7) Peak 10159 from cnoeabs.peaks (1.96, 5.11, 54.68 ppm; 3.77 A): 3 out of 19 assignments used, quality = 0.98: HG3 PRO 100 + HA PHE 99 OK 78 100 - 78 - 2.3/2777=32, 2.3/3809=28...(16) HG2 PRO 100 + HA PHE 99 OK 78 100 - 78 - 2.3/2777=32, 2.3/3809=28...(16) HB3 PRO 100 + HA PHE 99 OK 48 65 - 74 - 3.0/2777=27, 3.0/3809=24...(14) HB3 GLU 101 - HA PHE 99 OK 19 98 - 20 - 4.0/10188=12, 2783/3.8=2...(5) HB3 GLN 19 - HA PHE 99 OK 18 91 - 20 - 4.6/6240=5, 524/4.8=3...(7) HG3 PRO 43 - HA PHE 99 OK 17 71 - 24 - 2.3/9244=12, 2.3/9245=11 HB2 GLN 27 - HA PHE 99 OK 14 96 - 15 - ~9011=2, 2817/3.8=1...(6) HB3 GLN 27 - HA PHE 99 OK 14 93 - 15 - ~9011=2, 2817/3.8=1...(6) HB3 LEU 70 - HA PHE 99 OK 12 99 - 12 - 9837/3.0=2, ~9834=1, ~9840=1 HB VAL 69 - HA PHE 99 OK 11 98 - 11 - 2.1/10160=3, ~9805=1, ~9804=1 HG13 ILE 90 - HA PHE 99 lone 8 100 - 8 - ~10914=2, ~10685=2 HB2 GLU 54 - HA PHE 99 lone 6 100 - 6 - ~9484=1 HB ILE 90 - HA PHE 99 lone 6 81 - 7 - ~10914=2, ~10685=1 HB3 GLN 89 - HA PHE 99 lone 5 100 - 5 - HB VAL 6 - HA PHE 99 lone 5 68 - 8 - ~8667=2, ~8668=2 HB2 LYS 31 - HA PHE 99 lone 3 92 - 4 - 2817/3.8=1 HB2 GLN 72 - HA PHE 99 lone 3 71 - 5 - ~10729=1 HB3 GLU 63 - HA PHE 99 lone 3 96 - 3 - HB2 GLU 94 - HA PHE 99 lone 2 91 - 3 - Peak 10160 from cnoeabs.peaks (0.88, 5.11, 54.68 ppm; 4.50 A): 5 out of 9 assignments used, quality = 0.83: HD2 LYS 98 + HA PHE 99 OK 58 96 - 61 - 3.0/10167=12...(20) QG2 VAL 25 + HA PHE 99 OK 34 65 - 52 - 2.1/678=8, 2.1/666=8...(17) QG1 VAL 69 + HA PHE 99 OK 18 99 - 18 - 9798/5.9=3, 8459/4.5=3...(7) QD1 LEU 12 + HA PHE 99 OK 14 63 - 22 - 3.8/10292=6, ~10914=4...(7) QD1 LEU 51 + HA PHE 99 OK 12 84 - 15 - ~10915=3, ~10162=2...(6) QG2 ILE 67 - HA PHE 99 poor 10 95 - 10 - 9746/3.0=3, 8434/3.0=1 QG2 ILE 11 - HA PHE 99 lone 5 73 - 7 - 8739/10188=1 QG2 VAL 103 - HA PHE 99 lone 5 98 - 5 - QG1 VAL 103 - HA PHE 99 lone 4 98 - 4 - Peak 10161 from cnoeabs.peaks (0.85, 7.31, 132.56 ppm; 4.68 A): 5 out of 15 assignments used, quality = 0.99: HD2 LYS 98 + QD PHE 99 OK 78 97 - 80 - 3.5/10731=13...(25) QG2 VAL 102 + QD PHE 99 OK 69 94 - 73 - 2.1/10916=16...(17) QG2 VAL 25 + QD PHE 99 OK 53 99 - 54 - 3.2/5707=8, 672/3.0=6...(14) QD2 LEU 17 + QD PHE 99 OK 49 97 - 51 - 3.1/8541=6, 10216/2.7=6...(18) QD1 LEU 17 + QD PHE 99 OK 46 92 - 50 - 3.1/8541=6, 10300=6...(18) QD1 LEU 51 - QD PHE 99 OK 38 100 - 38 - 4.6/10846=5, 2.1/10915=5...(15) QD1 LEU 12 - QD PHE 99 OK 29 98 - 30 - 2.1/10914=6, 672/3.0=2...(9) HG LEU 15 - QD PHE 99 OK 21 96 - 22 - 2.1/10915=3, 10300=3...(7) QG1 VAL 69 - QD PHE 99 OK 21 62 - 34 - 4.0/10846=5, 9798/3.8=4...(12) QG1 VAL 6 - QD PHE 99 OK 18 97 - 19 - ~8667=4, ~8668=4...(6) QG2 ILE 11 - QD PHE 99 OK 18 99 - 18 - QG2 VAL 6 - QD PHE 99 OK 18 94 - 19 - ~8667=4, ~8668=4...(6) HB2 LYS 84 - QD PHE 99 OK 12 94 - 12 - 3.0/10734=2, 4.0/10846=2 QG1 VAL 103 - QD PHE 99 poor 10 94 - 10 - QD1 LEU 109 - QD PHE 99 lone 6 96 - 7 - Peak 10162 from cnoeabs.peaks (2.21, 7.31, 132.56 ppm; 6.00 A): 3 out of 8 assignments used, quality = 0.93: HB VAL 102 + QD PHE 99 OK 71 85 - 83 - 2.1/10916=22...(19) HB2 ASN 20 + QD PHE 99 OK 64 99 - 64 - 10163/2.7=13...(10) HG3 GLN 96 + QD PHE 99 OK 35 97 - 36 - 10965=5, 10163/2.7=4...(17) HG3 GLN 27 - QD PHE 99 OK 24 77 - 30 - ~11088=6, 10163/2.7=4...(12) HB3 GLN 49 - QD PHE 99 OK 19 62 - 31 - 3.0/10732=4, 3.9/9352=3...(14) HG3 GLN 89 - QD PHE 99 OK 12 87 - 13 - 10163/2.7=2, 10965=1 HG2 GLN 89 - QD PHE 99 poor 8 70 - 12 - ~10163=1, 10163/2.7=1 HB2 PRO 35 - QD PHE 99 lone 5 76 - 7 - ~10772=1 Peak 10163 from cnoeabs.peaks (2.21, 3.12, 39.70 ppm; 5.42 A): 4 out of 9 assignments used, quality = 0.94: HB VAL 102 + HB3 PHE 99 OK 74 93 - 79 - 2.1/10216=16...(15) HB2 ASN 20 + HB3 PHE 99 OK 62 100 - 62 - 2.9/3800=11, 558/3.0=11...(14) HG3 GLN 96 + HB3 PHE 99 OK 21 99 - 21 - 10730/2.7=6, ~11260=3...(7) HG3 GLN 27 + HB3 PHE 99 OK 19 87 - 22 - ~9011=5, 9007/1.8=4...(7) HG3 GLN 89 - HB3 PHE 99 lone 7 80 - 9 - 10730/2.7=2, ~10730=1 HG2 GLN 89 - HB3 PHE 99 lone 5 61 - 9 - ~10730=1, 10730/2.7=1, ~10162=1 HB2 PRO 35 - HB3 PHE 99 lone 3 85 - 4 - HG2 GLU 63 - HB3 PHE 99 lone 3 67 - 4 - HG3 GLU 63 - HB3 PHE 99 lone 2 65 - 4 - Peak 10164 from cnoeabs.peaks (0.86, 3.12, 39.70 ppm; 4.02 A): 5 out of 17 assignments used, quality = 0.93: HD2 LYS 98 + HB3 PHE 99 OK 56 100 - 56 - 10147/2.7=8, 10160/3.0=8...(21) QG2 VAL 102 + HB3 PHE 99 OK 55 87 - 64 - 10216=14, 10712/1.8=10...(17) QG2 VAL 25 + HB3 PHE 99 OK 38 96 - 40 - 3.2/3800=6, 672/3.0=5...(14) QD2 LEU 17 + HB3 PHE 99 OK 28 92 - 31 - 10216=5, 10712/1.8=4...(13) QD1 LEU 17 + HB3 PHE 99 OK 25 82 - 31 - 2.1/10216=5, ~10712=3...(13) QD1 LEU 12 - HB3 PHE 99 OK 16 95 - 17 - ~10914=3, 672/3.0=2...(4) QG1 VAL 6 - HB3 PHE 99 OK 15 92 - 17 - 3.2/8668=4, ~8667=3...(6) QD1 LEU 51 - HB3 PHE 99 OK 15 100 - 15 - ~10915=2, 10161/2.7=2...(6) QG1 VAL 69 - HB3 PHE 99 OK 15 79 - 19 - 10160/3.0=2, 9804/1.8=2...(8) QG2 VAL 6 - HB3 PHE 99 OK 14 85 - 17 - 3.2/8668=4, ~8667=3...(6) HG LEU 15 - HB3 PHE 99 lone 8 89 - 9 - ~10915=1, 10161/2.7=1 QG2 ILE 11 - HB3 PHE 99 lone 7 98 - 8 - 8739/10198=1, 10161/2.7=1 QG2 ILE 67 - HB3 PHE 99 poor 7 63 - 11 - 9746=2, 10160/3.0=1...(4) QG1 VAL 103 - HB3 PHE 99 lone 5 99 - 5 - HB2 LYS 84 - HB3 PHE 99 lone 4 85 - 5 - ~10734=1 QG2 VAL 103 - HB3 PHE 99 lone 4 73 - 5 - QD1 LEU 109 - HB3 PHE 99 lone 3 89 - 3 - Peak 10166 from cnoeabs.peaks (0.85, 3.02, 39.70 ppm; 4.65 A): 4 out of 14 assignments used, quality = 0.97: QG2 VAL 102 + HB2 PHE 99 OK 72 98 - 73 - 10216/1.8=17, 10712=15...(17) HD2 LYS 98 + HB2 PHE 99 OK 62 96 - 65 - 10147/2.7=10...(20) QG2 VAL 25 + HB2 PHE 99 OK 49 100 - 49 - 3.2/3793=7, 672/3.0=6...(14) QD2 LEU 17 + HB2 PHE 99 OK 37 99 - 38 - 10216/1.8=6, 10712=6...(13) QD1 LEU 17 - HB2 PHE 99 OK 37 96 - 39 - 2.1/10712=5, ~10216=5...(15) QG1 VAL 6 - HB2 PHE 99 OK 23 99 - 23 - 3.2/8667=7, ~8668=4...(6) QG2 VAL 6 - HB2 PHE 99 OK 22 98 - 23 - 3.2/8667=7, ~8668=4...(6) QD1 LEU 12 - HB2 PHE 99 OK 20 100 - 20 - ~10914=5, 672/3.0=2...(8) QD1 LEU 51 - HB2 PHE 99 OK 17 100 - 17 - ~10915=3, 10161/2.7=3...(8) HG LEU 15 - HB2 PHE 99 OK 11 99 - 11 - ~10915=2, 10300/2.7=2...(4) QG2 ILE 11 - HB2 PHE 99 lone 7 100 - 7 - 10161/2.7=1, 10164/1.8=1 HB2 LYS 84 - HB2 PHE 99 lone 7 98 - 7 - ~10734=2, ~7882=1 QG1 VAL 103 - HB2 PHE 99 lone 5 92 - 6 - QD1 LEU 109 - HB2 PHE 99 lone 4 99 - 4 - Peak 10167 from cnoeabs.peaks (0.27, 5.11, 54.68 ppm; 4.82 A): 3 out of 3 assignments used, quality = 0.86: HG2 LYS 98 + HA PHE 99 OK 60 93 - 65 - 3.0/10160=13, ~10731=8...(19) QG2 VAL 76 + HA PHE 99 OK 44 88 - 50 - 10168/3.0=10...(9) QG1 VAL 21 + HA PHE 99 OK 38 61 - 62 - ~10856=14, 2.1/8873=12...(14) Peak 10168 from cnoeabs.peaks (0.30, 7.31, 132.56 ppm; 4.82 A): 4 out of 4 assignments used, quality = 0.95: QG2 VAL 76 + QD PHE 99 OK 73 99 - 73 - 10503/2.2=16...(20) QG1 VAL 21 + QD PHE 99 OK 72 98 - 73 - 2.1/10856=22...(17) QD2 LEU 55 + QD PHE 99 OK 20 72 - 28 - 2.1/10915=3, ~11008=2...(9) QG2 ILE 61 + QD PHE 99 OK 12 58 - 20 - 2.1/10731=3, 3.3/9639=3...(7) Peak 10169 from cnoeabs.peaks (7.29, 3.27, 49.86 ppm; 4.16 A): 2 out of 15 assignments used, quality = 0.98: QD PHE 99 + HD2 PRO 100 OK 94 97 - 97 - 4.5=78, 3.0/3807=31...(20) H PHE 99 + HD2 PRO 100 OK 71 77 - 93 - 4.8=65, 3.0/3807=32...(13) H ASN 20 - HD2 PRO 100 OK 43 87 - 50 - 3.0/2776=9, 6240/3.8=6...(17) QE PHE 104 - HD2 PRO 100 OK 23 87 - 27 - ~10177=7, 11123/4.8=4...(8) QE PHE 79 - HD2 PRO 100 OK 16 93 - 17 - 11123/4.8=4, 10928/4.8=3...(5) HE3 TRP 80 - HD2 PRO 100 OK 16 97 - 16 - 4.2/2541=4, 4.7/2521=3...(5) QE PHE 10 - HD2 PRO 100 OK 12 63 - 19 - 3785/3.8=2, 11140/1.8=2...(6) HZ PHE 10 - HD2 PRO 100 poor 10 71 - 14 - ~11140=3, 5518/4.8=2...(5) HH2 TRP 42 - HD2 PRO 100 lone 9 99 - 9 - 5604/4.5=2, 3785/3.8=1...(4) HZ PHE 79 - HD2 PRO 100 poor 7 61 - 11 - 5677/4.5=3, 3785/3.8=2...(5) HE3 TRP 60 - HD2 PRO 100 lone 5 98 - 5 - HZ2 TRP 48 - HD2 PRO 100 lone 5 71 - 7 - 3789/3.8=1, 3803/4.8=1 HE3 TRP 48 - HD2 PRO 100 lone 4 96 - 4 - HH2 TRP 60 - HD2 PRO 100 lone 3 79 - 3 - HE22 GLN 86 - HD2 PRO 100 lone 2 96 - 2 - Peak 10170 from cnoeabs.peaks (7.29, 3.63, 49.86 ppm; 4.11 A): 2 out of 15 assignments used, quality = 0.98: QD PHE 99 + HD3 PRO 100 OK 93 97 - 96 - 4.5=76, 3.0/3809=27...(21) H PHE 99 + HD3 PRO 100 OK 71 77 - 92 - 4.8=63, 3.0/2779=28...(14) H ASN 20 - HD3 PRO 100 OK 43 87 - 50 - 3.0/2778=9, 6240/3.8=6...(16) QE PHE 104 - HD3 PRO 100 OK 25 87 - 28 - 2.2/10177=10...(6) QE PHE 79 - HD3 PRO 100 OK 16 93 - 17 - 11123/4.8=4, 10928/4.8=3...(5) HE3 TRP 80 - HD3 PRO 100 OK 12 97 - 13 - 4.2/2793=4, 10169/1.8=2...(4) QE PHE 10 - HD3 PRO 100 OK 12 63 - 19 - 3785/3.8=2, 11140=2...(7) HZ PHE 10 - HD3 PRO 100 OK 11 71 - 15 - 2.2/11140=3, 3.8/10876=2...(5) HH2 TRP 42 - HD3 PRO 100 lone 8 99 - 8 - 5604/4.5=2, 3785/3.8=1...(5) HZ PHE 79 - HD3 PRO 100 poor 7 61 - 11 - 5677/4.5=3, 3785/3.8=2...(5) HE3 TRP 60 - HD3 PRO 100 lone 6 98 - 6 - 5.1/10177=1 HZ2 TRP 48 - HD3 PRO 100 lone 5 71 - 7 - 3789/3.8=1, 3803/4.8=1 HE3 TRP 48 - HD3 PRO 100 lone 4 96 - 4 - HH2 TRP 60 - HD3 PRO 100 lone 4 79 - 5 - HE22 GLN 86 - HD3 PRO 100 lone 2 96 - 2 - Peak 10171 from cnoeabs.peaks (7.90, 4.50, 64.48 ppm; 4.03 A): 0 out of 2 assignments used, low quality = 0.28: HE21 GLN 96 - HA PRO 100 OK 28 97 - 29 - 1.7/10173=17, ~10175=6...(5) H VAL 76 - HA PRO 100 lone 2 59 - 3 - Peak 10172 from cnoeabs.peaks (7.77, 4.50, 64.48 ppm; 4.59 A): 3 out of 3 assignments used, quality = 0.73: H VAL 102 + HA PRO 100 OK 44 100 - 44 - 7268/3.5=27, 7272/2.3=7...(7) H GLN 72 + HA PRO 100 OK 38 100 - 38 - 7268/3.5=12, 6986=10...(11) HD22 ASN 71 + HA PRO 100 OK 23 92 - 25 - 9849=6, 1.7/9848=5...(6) Peak 10173 from cnoeabs.peaks (7.63, 4.50, 64.48 ppm; 3.41 A): 3 out of 9 assignments used, quality = 0.56: HE22 GLN 96 + HA PRO 100 OK 34 99 - 34 - 1.7/10171=26...(4) HE21 GLN 19 + HA PRO 100 OK 23 100 - 23 - 3.5/2797=4, 4.5/524=3...(9) HD21 ASN 20 + HA PRO 100 OK 14 100 - 14 - 4.4/10184=3, 10175/2.3=2...(6) H GLU 54 - HA PRO 100 lone 8 100 - 8 - 6687/2.3=2, 10181/2.3=1 H GLU 94 - HA PRO 100 lone 4 96 - 4 - H ASN 68 - HA PRO 100 lone 3 65 - 5 - H LYS 84 - HA PRO 100 lone 3 81 - 3 - HD21 ASN 108 - HA PRO 100 lone 1 99 - 1 - H ARG 44 - HA PRO 100 lone 1 65 - 1 - Peak 10175 from cnoeabs.peaks (7.65, 2.37, 32.06 ppm; 4.70 A): 4 out of 10 assignments used, quality = 0.78: HE22 GLN 96 + HB2 PRO 100 OK 48 98 - 49 - ~10171=30, 10173/2.3=13...(6) HE21 GLN 19 + HB2 PRO 100 OK 31 90 - 35 - 10173/2.3=9, 10181/1.8=6...(10) HD21 ASN 20 + HB2 PRO 100 OK 23 93 - 25 - 4.4/8583=7, 10173/2.3=6...(8) H GLU 54 + HB2 PRO 100 OK 19 96 - 20 - 10173/2.3=3, 10181/1.8=3...(8) H GLU 94 - HB2 PRO 100 lone 9 100 - 9 - 10181/1.8=2, 10173/2.3=2 QD PHE 79 - HB2 PRO 100 lone 7 71 - 9 - 4.5/2811=3, ~10170=1...(4) H VAL 69 - HB2 PRO 100 lone 6 77 - 8 - 6925/2.3=1, 3.6/2804=1 H LYS 84 - HB2 PRO 100 lone 6 100 - 6 - 10173/2.3=1 HD21 ASN 108 - HB2 PRO 100 lone 2 98 - 2 - HE3 TRP 16 - HB2 PRO 100 lone 1 82 - 2 - Peak 10177 from cnoeabs.peaks (7.17, 3.63, 49.86 ppm; 4.90 A): 2 out of 5 assignments used, quality = 0.49: HE21 GLN 27 + HD3 PRO 100 OK 32 100 - 32 - 1.7/11134=4, 10811/4.8=4...(12) QD PHE 104 + HD3 PRO 100 OK 25 100 - 25 - 10866/4.8=6, 5721/4.5=5...(8) HD1 TRP 16 - HD3 PRO 100 lone 6 92 - 6 - 3.9/10707=3, 5521/4.8=2 HD1 TRP 60 - HD3 PRO 100 lone 5 91 - 5 - 4.5/2788=1 HD21 ASN 85 - HD3 PRO 100 lone 1 65 - 2 - Peak 10178 from cnoeabs.peaks (7.29, 1.99, 32.06 ppm; 4.54 A): 3 out of 60 assignments used, quality = 0.97: QD PHE 99 + HB3 PRO 100 OK 84 97 - 86 - ~3807=16, ~2777=16...(22) H PHE 99 + HB3 PRO 100 OK 63 77 - 82 - ~3807=17, ~2777=17...(16) H ASN 20 + HB3 PRO 100 OK 48 87 - 56 - 6233/2.3=7, 6237/1.8=7...(18) QE PHE 10 - HB3 GLN 27 OK 19 32 - 58 - ~11088=9, ~10284=9...(17) QE PHE 10 - HB2 GLN 27 OK 18 30 - 58 - ~11088=9, ~10284=9...(17) QE PHE 104 - HB3 PRO 100 OK 16 87 - 19 - ~10177=7, 10170/3.0=3...(6) HZ PHE 10 - HB3 GLN 27 OK 14 37 - 38 - ~10929=8, ~9011=8...(10) QD PHE 99 - HB3 GLN 27 OK 14 57 - 24 - ~11088=3, 4.5/2817=3...(10) HZ PHE 10 - HB2 GLN 27 OK 13 35 - 38 - ~10929=8, ~9011=8...(10) QD PHE 99 - HB2 GLN 27 OK 13 54 - 24 - ~11088=3, 4.5/2817=3...(11) HE3 TRP 80 - HB3 PRO 100 OK 13 97 - 13 - 4.2/2817=4, 10169/3.0=2...(5) QE PHE 10 - HB3 PRO 100 OK 12 63 - 19 - 11140/3.0=3, 2.2/10179=2...(6) HH2 TRP 60 - HB3 GLN 27 OK 12 42 - 28 - 10832/4.5=9, 9011/3.0=5...(7) HH2 TRP 60 - HB2 GLN 27 OK 11 40 - 28 - 10832/4.5=9, 9011/3.0=5...(7) HZ PHE 10 - HB3 PRO 100 poor 9 71 - 13 - ~11140=3, 3.8/10179=2...(5) QE PHE 79 - HB3 PRO 100 poor 9 93 - 10 - 10170/3.0=2, 10169/3.0=2...(4) H PHE 99 - HB3 GLN 27 poor 8 41 - 19 - 9011/3.0=3, 4.8/2817=2...(9) H PHE 99 - HB2 GLN 27 poor 7 39 - 18 - 9011/3.0=3, 4.8/2817=2...(9) QE PHE 104 - HB3 GLN 27 poor 7 48 - 15 - ~731=2, ~10932=2, ~740=2...(7) HZ2 TRP 48 - HB2 LYS 31 poor 7 60 - 12 - ~10824=2, 9332/3.6=2...(6) QE PHE 104 - HB2 GLN 27 poor 7 45 - 15 - ~731=2, ~10932=2, ~740=2...(7) HE3 TRP 60 - HB3 GLN 27 poor 7 57 - 12 - ~11090=4, ~11089=3...(4) QE PHE 79 - HB3 GLN 27 poor 6 53 - 12 - ~9011=2, 10506/3.0=2...(5) HE3 TRP 60 - HB2 GLN 27 poor 6 55 - 12 - ~11090=4, ~11089=3...(4) HE22 GLN 86 - HB2 LYS 31 lone 6 86 - 7 - 7515/3.0=2 QE PHE 79 - HB2 GLN 27 poor 6 50 - 12 - ~9011=2, 10506/3.0=2...(5) QD PHE 99 - HB2 LYS 31 lone 5 86 - 6 - 4.5/2817=2, 4.5/2818=1 HH2 TRP 60 - HB2 LYS 31 lone 5 67 - 8 - ~9605=2, ~9605=2 HE3 TRP 60 - HB3 PRO 100 lone 5 98 - 5 - HH2 TRP 42 - HB3 PRO 100 lone 4 99 - 5 - HZ PHE 79 - HB3 PRO 100 lone 4 61 - 6 - ~10170=1, ~10169=1 H ASN 20 - HB3 GLN 27 lone 4 48 - 8 - 8861/4.0=2, 6241/3.0=1 HE22 GLN 86 - HB3 PRO 100 lone 4 96 - 4 - H ASN 20 - HB2 GLN 27 lone 4 45 - 8 - 8861/4.0=2, 6241/3.0=1 HE3 TRP 48 - HB3 PRO 100 lone 4 96 - 4 - HE3 TRP 48 - HB3 GLN 27 lone 3 56 - 6 - 9011/3.0=1, 10324/3.0=1 HZ PHE 79 - HB3 GLN 27 poor 3 31 - 11 - 9011/3.0=3, 10324/3.0=1...(5) HE3 TRP 48 - HB2 GLN 27 lone 3 53 - 6 - 9011/3.0=1, 10324/3.0=1 HZ2 TRP 48 - HB3 PRO 100 lone 3 71 - 5 - HE3 TRP 48 - HB2 LYS 31 lone 3 86 - 4 - HZ PHE 79 - HB2 GLN 27 poor 3 29 - 11 - 9011/3.0=3, 10324/3.0=1...(5) H PHE 99 - HB2 LYS 31 lone 3 65 - 5 - 4.8/2817=2, 4.8/2818=1 QE PHE 10 - HB2 LYS 31 lone 3 53 - 5 - H ASN 20 - HB2 LYS 31 lone 3 75 - 4 - HH2 TRP 60 - HB3 PRO 100 lone 3 79 - 3 - HZ2 TRP 48 - HB3 GLN 27 lone 2 37 - 6 - ~9343=1 HZ2 TRP 48 - HB2 GLN 27 lone 2 35 - 6 - ~9343=1 HE3 TRP 60 - HB2 LYS 31 lone 2 87 - 2 - QE PHE 104 - HB2 LYS 31 lone 2 75 - 3 - QE PHE 79 - HB2 LYS 31 lone 2 81 - 3 - HE3 TRP 80 - HB3 GLN 27 lone 2 57 - 4 - HZ PHE 10 - HB2 LYS 31 lone 2 60 - 3 - HE3 TRP 80 - HB2 GLN 27 lone 2 54 - 3 - HE22 GLN 86 - HB3 GLN 27 lone 2 56 - 3 - HE22 GLN 86 - HB2 GLN 27 lone 2 53 - 3 - HE3 TRP 80 - HB2 LYS 31 lone 2 86 - 2 - HH2 TRP 42 - HB3 GLN 27 lone 1 59 - 2 - HH2 TRP 42 - HB2 GLN 27 lone 1 56 - 2 - HH2 TRP 42 - HB2 LYS 31 lone 1 89 - 1 - HZ PHE 79 - HB2 LYS 31 lone 1 51 - 1 - Peak 10179 from cnoeabs.peaks (7.04, 1.99, 32.06 ppm; 4.85 A): 9 out of 32 assignments used, quality = 0.94: QD PHE 10 + HB3 GLN 27 OK 45 61 - 73 - 10284/3.0=16...(21) QD PHE 10 + HB2 GLN 27 OK 43 58 - 73 - 10284/3.0=16...(22) QE PHE 99 + HB3 PRO 100 OK 41 99 - 42 - ~10170=7, ~10169=7...(12) HD21 ASN 68 + HB2 LYS 31 OK 31 84 - 38 - ~877=8, 9770/3.0=7...(8) QD PHE 10 + HB3 PRO 100 OK 22 100 - 22 - ~11140=3, 10876/3.0=3...(7) QE PHE 99 + HB3 GLN 27 OK 14 59 - 25 - 11088/3.0=5, 9015/3.0=3...(9) QE PHE 99 + HB2 GLN 27 OK 14 56 - 25 - 11088/3.0=5, 9015/3.0=3...(9) H LYS 58 + HB2 LYS 31 OK 13 70 - 19 - 6752/3.0=4, ~1756=3...(6) HE22 GLN 72 + HB3 PRO 100 OK 11 88 - 13 - 5.4/2273=2, 3.5/2314=1...(7) QE PHE 40 - HB3 GLN 27 poor 9 43 - 20 - 9015/3.0=4, 9030/4.6=3...(6) HE22 GLN 72 - HB3 GLN 27 poor 9 49 - 17 - 9015/3.0=2, 7016=2...(7) QD PHE 10 - HB2 LYS 31 lone 8 91 - 9 - QE PHE 40 - HB2 GLN 27 poor 8 41 - 20 - 9015/3.0=4, 9030/4.6=3...(5) HD21 ASN 68 - HB3 GLN 27 poor 8 54 - 15 - 9030/4.6=3, 11088/3.0=2...(5) HE22 GLN 72 - HB2 GLN 27 poor 8 46 - 17 - 9015/3.0=2, 11088/3.0=2...(7) HD21 ASN 68 - HB2 GLN 27 poor 8 52 - 15 - 9030/4.6=3, 11088/3.0=2...(5) HD21 ASN 68 - HB3 PRO 100 lone 7 95 - 7 - 6909/2.3=1, ~6915=1 QE PHE 40 - HB3 PRO 100 lone 5 81 - 7 - H LYS 58 - HB3 GLN 27 poor 5 44 - 11 - 11088/3.0=2, 9030/4.6=2...(4) HH2 TRP 48 - HB2 LYS 31 poor 5 49 - 10 - 9335/5.2=2, 9335/5.2=2 HE22 GLN 72 - HB2 LYS 31 lone 5 76 - 6 - 1.7/7008=1 H LYS 58 - HB2 GLN 27 poor 5 42 - 11 - 11088/3.0=2, 9030/4.6=2...(4) HE21 GLN 81 - HB3 GLN 27 lone 5 58 - 8 - 11088/3.0=2, 9015/3.0=2 HE21 GLN 81 - HB2 GLN 27 lone 4 55 - 8 - 11088/3.0=2, 9015/3.0=2 HE21 GLN 81 - HB3 PRO 100 lone 4 98 - 4 - QE PHE 99 - HB2 LYS 31 lone 4 89 - 4 - QE PHE 40 - HB2 LYS 31 lone 4 69 - 5 - ~10753=1 HH2 TRP 48 - HB3 PRO 100 lone 2 59 - 4 - HH2 TRP 48 - HB3 GLN 27 lone 2 30 - 7 - 9030/4.6=1 HE21 GLN 81 - HB2 LYS 31 lone 2 88 - 2 - HH2 TRP 48 - HB2 GLN 27 lone 2 28 - 7 - 9030/4.6=1 H LYS 58 - HB3 PRO 100 lone 2 82 - 2 - Peak 10180 from cnoeabs.peaks (7.30, 1.96, 27.17 ppm; 5.08 A): 4 out of 26 assignments used, quality = 1.00: QD PHE 99 + HG3 PRO 100 OK 94 100 - 94 - ~3807=25, ~2777=25...(22) QD PHE 99 + HG2 PRO 100 OK 94 100 - 94 - ~3807=25, ~2777=25...(22) H ASN 20 + HG3 PRO 100 OK 59 98 - 61 - 6237/2.3=7, 6233/3.8=7...(17) H ASN 20 + HG2 PRO 100 OK 59 98 - 61 - 6237/2.3=7, 6233/3.8=7...(17) QE PHE 104 - HG2 PRO 100 OK 21 98 - 21 - ~10177=10, 10170/2.3=3...(4) QE PHE 104 - HG3 PRO 100 OK 21 98 - 21 - ~10177=10, 10170/2.3=3...(4) HZ PHE 10 - HG2 PRO 100 OK 16 91 - 17 - ~11140=4, 2.2/10930=2...(8) HZ PHE 10 - HG3 PRO 100 OK 16 91 - 17 - ~11140=4, 2.2/10930=2...(8) HE3 TRP 80 - HG2 PRO 100 OK 11 100 - 11 - 4.2/2833=2, 10169/2.3=2...(4) HE3 TRP 80 - HG3 PRO 100 OK 11 100 - 11 - 4.2/2833=2, 10169/2.3=2...(4) QE PHE 79 - HG3 PRO 100 OK 11 100 - 11 - 10170/2.3=2, 10169/2.3=2 QE PHE 79 - HG2 PRO 100 OK 11 100 - 11 - 10170/2.3=2, 10169/2.3=2 HZ2 TRP 48 - HG2 PRO 100 lone 7 91 - 8 - 10826=1, 10826/1.8=1 HZ2 TRP 48 - HG3 PRO 100 lone 7 91 - 8 - 10826=1, 10826/1.8=1 HE3 TRP 60 - HG2 PRO 100 lone 5 100 - 5 - HE3 TRP 60 - HG3 PRO 100 lone 5 100 - 5 - HH2 TRP 42 - HG2 PRO 100 lone 4 88 - 5 - 10169/2.3=1, 10170/2.3=1 HH2 TRP 42 - HG3 PRO 100 lone 4 88 - 5 - 10169/2.3=1, 10170/2.3=1 HE3 TRP 48 - HG3 PRO 100 lone 4 82 - 4 - HE3 TRP 48 - HG2 PRO 100 lone 4 82 - 4 - HE22 GLN 81 - HG3 PRO 100 lone 3 70 - 4 - HE22 GLN 81 - HG2 PRO 100 lone 3 70 - 4 - HZ3 TRP 42 - HG3 PRO 100 lone 3 63 - 4 - HZ3 TRP 42 - HG2 PRO 100 lone 3 63 - 4 - HE22 GLN 86 - HG3 PRO 100 lone 2 82 - 3 - HE22 GLN 86 - HG2 PRO 100 lone 2 82 - 3 - Peak 10181 from cnoeabs.peaks (7.65, 1.99, 32.06 ppm; 4.72 A): 5 out of 36 assignments used, quality = 0.84: HE22 GLN 96 + HB3 PRO 100 OK 53 100 - 54 - ~10171=30, 10173/2.3=16...(7) HE21 GLN 19 + HB3 PRO 100 OK 39 97 - 41 - 10173/2.3=11...(12) HD21 ASN 20 + HB3 PRO 100 OK 20 99 - 21 - 10173/2.3=7, 10175/1.8=6...(6) H GLU 54 + HB3 PRO 100 OK 20 99 - 20 - 10175/1.8=5, 10173/2.3=4...(7) H GLU 94 + HB3 PRO 100 OK 12 100 - 11 - 10175/1.8=2, 10173/2.3=2, 7181=1 H VAL 69 - HB3 GLN 27 poor 7 31 - 21 - 3.0/2173=3, 6922/4.6=3...(10) HE22 GLN 96 - HB3 GLN 27 poor 6 61 - 10 - 10959/4.5=3, 7228/3.0=1 H LYS 84 - HB3 PRO 100 lone 6 98 - 6 - 10175/1.8=2, 10173/2.3=1 H VAL 69 - HB2 GLN 27 poor 6 29 - 21 - 3.0/2173=3, 6922/4.6=3...(10) HE22 GLN 96 - HB2 GLN 27 poor 6 58 - 10 - 10959/4.5=3, 7228/3.0=1 H VAL 69 - HB3 PRO 100 lone 6 61 - 9 - 10175/1.8=2, 6925/2.3=1 H LYS 84 - HB2 LYS 31 lone 6 87 - 6 - 4.9/10574=2 H GLU 94 - HB3 GLN 27 lone 5 62 - 7 - H VAL 69 - HB2 LYS 31 lone 5 51 - 9 - 4.7/6943=2, 3.0/2173=1...(4) H GLU 94 - HB2 GLN 27 lone 5 59 - 7 - H GLU 94 - HB2 LYS 31 lone 4 92 - 5 - 7186/4.6=1 H GLU 54 - HB3 GLN 27 lone 4 60 - 6 - 6690/4.6=2 H GLU 54 - HB2 GLN 27 lone 4 57 - 6 - 6690/4.6=2 H GLU 54 - HB2 LYS 31 lone 3 90 - 4 - HE21 GLN 19 - HB3 GLN 27 lone 3 57 - 5 - HD21 ASN 20 - HB3 GLN 27 lone 3 59 - 5 - HE21 GLN 19 - HB2 GLN 27 lone 3 54 - 5 - HD21 ASN 20 - HB2 GLN 27 lone 3 56 - 5 - HE21 GLN 19 - HB2 LYS 31 lone 3 86 - 3 - HD21 ASN 108 - HB3 PRO 100 lone 3 100 - 3 - HE22 GLN 96 - HB2 LYS 31 lone 2 91 - 2 - H LYS 84 - HB3 GLN 27 lone 2 57 - 4 - H LYS 84 - HB2 GLN 27 lone 2 55 - 4 - HD21 ASN 20 - HB2 LYS 31 lone 2 89 - 2 - HE3 TRP 16 - HB3 PRO 100 lone 1 68 - 2 - HD21 ASN 108 - HB2 LYS 31 lone 1 92 - 1 - HE3 TRP 16 - HB3 GLN 27 lone 1 35 - 3 - HE3 TRP 16 - HB2 GLN 27 lone 1 33 - 3 - HD21 ASN 108 - HB3 GLN 27 lone 1 62 - 1 - HE3 TRP 16 - HB2 LYS 31 lone 1 57 - 2 - HD21 ASN 108 - HB2 GLN 27 lone 1 59 - 1 - Peak 10184 from cnoeabs.peaks (5.09, 4.50, 64.48 ppm; 4.93 A): 2 out of 5 assignments used, quality = 0.98: HA PHE 99 + HA PRO 100 OK 96 96 - 100 - 4.8=100 HA ASN 20 + HA PRO 100 OK 50 95 - 53 - 8583/2.3=11, 2776/3.6=9...(11) HA VAL 25 - HA PRO 100 OK 33 95 - 35 - 10188/3.5=8, 8583/2.3=7...(9) HA ASP 46 - HA PRO 100 poor 9 59 - 14 - 8583/2.3=2, 10188/3.5=2...(5) HA LEU 17 - HA PRO 100 lone 5 61 - 9 - 3.0/2797=2, 3.0/8841=1 Peak 10186 from cnoeabs.peaks (5.10, 1.96, 27.17 ppm; 3.53 A): 3 out of 8 assignments used, quality = 0.94: HA PHE 99 + HG3 PRO 100 OK 71 99 - 72 - 2777/2.3=28, 2779/2.3=25...(16) HA PHE 99 + HG2 PRO 100 OK 71 99 - 72 - 2777/2.3=28, 2779/2.3=25...(16) HA ASN 20 + HG2 PRO 100 OK 32 98 - 33 - 2778/2.3=8, 2776/2.3=8...(10) HA ASN 20 - HG3 PRO 100 OK 32 98 - 33 - 2778/2.3=8, 2776/2.3=8...(10) HA VAL 25 - HG3 PRO 100 OK 20 98 - 20 - 2776/2.3=6, 2778/2.3=6...(5) HA VAL 25 - HG2 PRO 100 OK 20 98 - 20 - 2776/2.3=6, 2778/2.3=6...(5) HA ASP 46 - HG2 PRO 100 lone 5 70 - 7 - 2778/2.3=2, 2776/2.3=2 HA ASP 46 - HG3 PRO 100 lone 5 70 - 7 - 2778/2.3=2, 2776/2.3=2 Peak 10191 from cnoeabs.peaks (3.12, 3.27, 49.86 ppm; 4.26 A): 1 out of 6 assignments used, quality = 0.95: HB3 PHE 99 + HD2 PRO 100 OK 95 100 - 95 - 4.8=70, 3.0/2777=33...(16) HB3 ASN 71 - HD2 PRO 100 OK 25 100 - 25 - 10707/1.8=6, 3788/3.8=4...(7) HB2 HIS 7 - HD2 PRO 100 OK 19 98 - 19 - 3788/3.8=4, 10707/1.8=4...(5) HB2 TRP 16 - HD2 PRO 100 OK 13 93 - 14 - 3788/3.8=3, 10707/1.8=3...(5) HB3 ASN 87 - HD2 PRO 100 lone 9 100 - 8 - 10707/1.8=2, 3788/3.8=1 HA LYS 52 - HD2 PRO 100 lone 4 65 - 6 - 10156/4.5=2, 3788/3.8=1 Peak 10192 from cnoeabs.peaks (9.46, 2.35, 29.35 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: H GLN 81 + HB2 GLN 81 OK 100 100 - 100 - 4.0=100 H GLN 81 - HB2 GLU 101 OK 34 100 - 34 - 10627=6, 4.0/10597=5...(10) Peak 10193 from cnoeabs.peaks (8.45, 2.35, 29.35 ppm; 4.96 A): 1 out of 14 assignments used, quality = 0.98: H ASP 82 + HB2 GLN 81 OK 98 98 - 100 - 4.6=100 H ASN 78 - HB2 GLN 81 OK 42 100 - 42 - ~10610=13, ~9989=12...(6) H ASP 82 - HB2 GLU 101 OK 36 98 - 37 - 10393=7, 4.6/10192=7...(9) H LEU 55 - HB2 GLU 101 OK 18 100 - 18 - 3.6/1618=5, 4.6/2846=3...(5) H ALA 22 - HB2 GLU 101 OK 12 99 - 12 - 6272/3.0=2, 11193/4.0=2...(5) H LEU 55 - HB2 GLN 81 OK 11 100 - 11 - 3.6/1618=2, 10656/3.0=1...(4) H THR 74 - HB2 GLN 81 OK 11 85 - 13 - 10617/4.0=2...(5) H THR 74 - HB2 GLU 101 OK 10 85 - 12 - 4.0/9929=2, 7042/10922=1 H ALA 22 - HB2 GLN 81 lone 8 99 - 8 - 10617/4.0=2, 10656/3.0=2 H ASN 78 - HB2 GLU 101 lone 7 100 - 7 - H TRP 48 - HB2 GLN 81 lone 5 67 - 7 - 4.0/10614=1, 8600/3.0=1 H HIS 7 - HB2 GLN 81 lone 4 85 - 4 - H HIS 7 - HB2 GLU 101 lone 3 85 - 4 - H TRP 48 - HB2 GLU 101 lone 2 68 - 3 - Peak 10194 from cnoeabs.peaks (7.31, 2.35, 29.35 ppm; 5.22 A): 3 out of 26 assignments used, quality = 0.96: HE22 GLN 81 + HB2 GLN 81 OK 82 82 - 100 - 4.6=100 HE3 TRP 80 + HB2 GLN 81 OK 62 100 - 63 - 10933/1.8=22...(10) QD PHE 99 + HB2 GLU 101 OK 43 100 - 43 - 10196/4.1=12...(8) HZ PHE 10 - HB2 GLN 81 OK 39 97 - 40 - 10796/3.0=6, ~11138=6...(12) QD PHE 99 - HB2 GLN 81 OK 25 100 - 25 - 10659/3.0=3, 10639/3.0=3...(11) HE22 GLN 81 - HB2 GLU 101 OK 24 82 - 29 - 3.5/10614=7, 4.6/10597=6...(7) HE22 GLN 86 - HB2 GLN 81 OK 21 69 - 31 - 7519/3.0=6, ~7511=6...(9) HE3 TRP 60 - HB2 GLN 81 OK 19 100 - 18 - 10659/3.0=3, ~11085=3...(8) H ASN 20 - HB2 GLU 101 OK 17 100 - 18 - 10196/4.1=5, 10182/4.0=3...(4) QE PHE 79 - HB2 GLN 81 OK 16 100 - 16 - 10619/4.0=4, 10659/3.0=2...(8) H ASN 20 - HB2 GLN 81 OK 15 100 - 15 - 8862/3.0=3, 10659/3.0=2...(4) HZ2 TRP 48 - HB2 GLN 81 OK 13 97 - 13 - 10639/3.0=2, 10659/3.0=2...(5) HE3 TRP 80 - HB2 GLU 101 OK 11 100 - 11 - 11291/10192=2...(5) QE PHE 104 - HB2 GLU 101 OK 10 100 - 10 - 10196/4.1=6, 10182/4.0=1 HE3 TRP 48 - HB2 GLN 81 poor 8 69 - 11 - 9297/3.0=2, 4.2/10614=2...(5) QE PHE 104 - HB2 GLN 81 lone 7 100 - 7 - 10619/4.0=1, 10659/3.0=1 HZ2 TRP 48 - HB2 GLU 101 lone 7 97 - 7 - 10196/4.1=2, 10826/1.8=1 QE PHE 79 - HB2 GLU 101 lone 7 100 - 7 - 10196/4.1=2, 10182/4.0=1 HZ PHE 10 - HB2 GLU 101 lone 6 97 - 6 - 10196/4.1=1 HE3 TRP 60 - HB2 GLU 101 lone 6 100 - 6 - 10196/4.1=1 HZ3 TRP 42 - HB2 GLN 81 lone 5 77 - 6 - 10619/4.0=1 HH2 TRP 42 - HB2 GLN 81 lone 5 77 - 6 - 10659/3.0=1 HE22 GLN 86 - HB2 GLU 101 lone 4 70 - 6 - HE3 TRP 48 - HB2 GLU 101 lone 4 70 - 5 - HH2 TRP 42 - HB2 GLU 101 lone 2 77 - 3 - HZ3 TRP 42 - HB2 GLU 101 lone 2 77 - 2 - Peak 10204 from cnoeabs.peaks (0.85, 4.42, 56.12 ppm; 3.94 A): 6 out of 14 assignments used, quality = 0.85: QG2 VAL 102 + HA GLU 101 OK 40 99 - 41 - 4.0/2842=18, ~10203=8...(10) QG2 ILE 11 + HA GLU 101 OK 29 100 - 29 - 8739/3.0=7, 11205/3.0=4...(10) QD2 LEU 17 + HA GLU 101 OK 29 100 - 29 - 2889/3.6=4, 10301/3.0=4...(11) QD1 LEU 17 + HA GLU 101 OK 26 98 - 27 - 8525/3.0=3, ~10301=2...(11) QD1 LEU 12 + HA GLU 101 OK 24 100 - 24 - 8525/3.0=4, 7279/3.6=4...(9) QG2 VAL 25 + HA GLU 101 OK 13 100 - 13 - 8525/3.0=3, ~10188=3...(4) QG1 VAL 103 - HA GLU 101 poor 9 88 - 10 - 3.9/7287=2, 7279/3.6=1...(4) HD2 LYS 98 - HA GLU 101 lone 7 93 - 8 - ~10203=3, 8525/3.0=2, 7279/3.6=2 HG LEU 15 - HA GLU 101 lone 5 100 - 5 - QD1 LEU 51 - HA GLU 101 lone 5 99 - 5 - 8525/3.0=1 QD1 LEU 109 - HA GLU 101 lone 4 100 - 4 - 7279/3.6=2 QG1 VAL 6 - HA GLU 101 lone 4 100 - 4 - QG2 VAL 6 - HA GLU 101 lone 4 99 - 4 - HB2 LYS 84 - HA GLU 101 lone 2 99 - 2 - Peak 10205 from cnoeabs.peaks (0.85, 2.35, 29.35 ppm; 4.44 A): 6 out of 30 assignments used, quality = 0.93: QG2 ILE 11 + HB2 GLU 101 OK 46 100 - 46 - 8739/4.0=6, 8050/3.0=5...(17) QD2 LEU 17 + HB2 GLU 101 OK 40 99 - 41 - 10204/3.0=5, 2889/4.1=4...(17) QG2 VAL 102 + HB2 GLU 101 OK 38 96 - 39 - 2889/4.1=15, 10204/3.0=7...(9) QD1 LEU 17 + HB2 GLU 101 OK 36 94 - 38 - 10204/3.0=5, 2.1/485=3...(18) QD2 LEU 17 + HB2 GLN 81 OK 28 98 - 29 - 11174/3.0=4, 10978/4.6=3...(12) QD1 LEU 17 + HB2 GLN 81 OK 27 94 - 29 - 11174/3.0=4, 11146/4.6=4...(12) QD1 LEU 12 - HB2 GLU 101 OK 27 99 - 27 - 8525/4.0=4, 10204/3.0=4...(9) QG1 VAL 69 - HB2 GLN 81 OK 20 61 - 33 - ~8456=4, ~10609=4...(13) QG1 VAL 103 - HB2 GLN 81 OK 16 94 - 16 - ~10610=2, 11174/3.0=2...(6) QG2 VAL 25 - HB2 GLU 101 OK 15 100 - 15 - 8525/4.0=3, 10204/3.0=2...(5) QG2 ILE 11 - HB2 GLN 81 OK 15 100 - 15 - 11174/3.0=2, 11205=2, 4.0/8748=1 HB2 LYS 84 - HB2 GLN 81 OK 14 95 - 15 - 11179/3.0=3, ~11173=3, ~11178=3 QD1 LEU 12 - HB2 GLN 81 OK 14 99 - 15 - 11174/3.0=3, ~8776=3, ~11173=2 QG2 VAL 102 - HB2 GLN 81 OK 10 96 - 11 - 4.0/2849=2, 11174/3.0=2 QG1 VAL 103 - HB2 GLU 101 poor 10 95 - 11 - 10204/3.0=2, 7279/4.1=1 HD2 LYS 98 - HB2 GLU 101 lone 8 98 - 8 - 8525/4.0=2, 7279/4.1=2 QG2 VAL 25 - HB2 GLN 81 lone 7 99 - 7 - 11174/3.0=1 QG1 VAL 6 - HB2 GLN 81 lone 7 98 - 7 - 11174/3.0=1 QD1 LEU 51 - HB2 GLU 101 lone 7 100 - 7 - QG1 VAL 69 - HB2 GLU 101 poor 6 61 - 10 - 3.2/10615=2 QD1 LEU 109 - HB2 GLU 101 lone 6 98 - 6 - 7279/4.1=2 QG2 VAL 6 - HB2 GLN 81 lone 6 95 - 7 - 11174/3.0=1 HG LEU 15 - HB2 GLU 101 lone 6 98 - 6 - QD1 LEU 51 - HB2 GLN 81 lone 6 100 - 6 - 11174/3.0=1 QG1 VAL 6 - HB2 GLU 101 lone 6 99 - 6 - HD2 LYS 98 - HB2 GLN 81 lone 5 97 - 6 - QG2 VAL 6 - HB2 GLU 101 lone 5 96 - 5 - HG LEU 15 - HB2 GLN 81 lone 5 97 - 5 - QD1 LEU 109 - HB2 GLN 81 lone 5 97 - 5 - 11174/3.0=1 HB2 LYS 84 - HB2 GLU 101 lone 4 96 - 5 - Peak 10206 from cnoeabs.peaks (0.84, 2.28, 36.59 ppm; 3.69 A): 8 out of 48 assignments used, quality = 0.92: QG2 ILE 11 + HG3 GLU 101 OK 38 99 - 39 - 8050=7, 8050/1.8=5...(15) QG2 ILE 11 + HG2 GLU 101 OK 38 99 - 39 - 8050=7, 8050/1.8=5...(15) QD2 LEU 17 + HG2 GLU 101 OK 25 100 - 25 - 10215=3, 10204/4.0=3...(8) QD2 LEU 17 + HG3 GLU 101 OK 25 100 - 25 - 10215=3, 10204/4.0=3...(8) QG2 VAL 102 + HG2 GLU 101 OK 24 100 - 24 - 4.0/2870=5, 10204/4.0=4...(8) QG2 VAL 102 + HG3 GLU 101 OK 24 100 - 24 - 4.0/2870=5, 10204/4.0=4...(8) QD1 LEU 17 + HG2 GLU 101 OK 22 100 - 22 - 10204/4.0=3, 2.1/10215=2...(7) QD1 LEU 17 + HG3 GLU 101 OK 22 100 - 22 - 10204/4.0=3, 2.1/10215=2...(7) QD1 LEU 12 - HG2 GLU 101 OK 20 100 - 20 - 10204/4.0=2, 8525/4.9=2...(8) QD1 LEU 12 - HG3 GLU 101 OK 20 100 - 20 - 10204/4.0=2, 8525/4.9=2...(8) QG2 VAL 25 - HG3 GLU 101 lone 10 100 - 10 - 8525/4.9=1, 10204/4.0=1 QG2 VAL 25 - HG2 GLU 101 lone 10 100 - 10 - 8525/4.9=1, 10204/4.0=1 QD1 LEU 51 - HG2 GLU 101 lone 4 96 - 4 - QD1 LEU 51 - HG3 GLU 101 lone 4 96 - 4 - QG1 VAL 103 - HG3 GLU 101 lone 3 77 - 4 - QG1 VAL 103 - HG2 GLU 101 lone 3 77 - 4 - HD2 LYS 98 - HG3 GLU 101 lone 3 84 - 4 - HD2 LYS 98 - HG2 GLU 101 lone 3 84 - 4 - QD1 LEU 109 - HG2 GLU 101 lone 3 100 - 3 - QD1 LEU 109 - HG3 GLU 101 lone 3 100 - 3 - QG2 ILE 11 - HG3 GLU 94 lone 3 48 - 6 - 8050=1 QD1 LEU 12 - HG3 GLU 94 lone 3 50 - 6 - HG LEU 15 - HG2 GLU 101 lone 3 100 - 3 - HG LEU 15 - HG3 GLU 101 lone 3 100 - 3 - HB2 LYS 84 - HG3 GLU 94 lone 3 51 - 5 - 11179/3.7=2 QG1 VAL 6 - HG3 GLU 101 lone 3 100 - 2 - QG1 VAL 6 - HG2 GLU 101 lone 3 100 - 2 - QG2 VAL 6 - HG3 GLU 101 lone 2 100 - 2 - QG2 VAL 6 - HG2 GLU 101 lone 2 100 - 2 - HB2 LYS 84 - HG2 GLU 101 lone 2 100 - 2 - HB2 LYS 84 - HG3 GLU 101 lone 2 100 - 2 - QG2 VAL 102 - HG3 GLU 94 lone 2 51 - 4 - QD2 LEU 17 - HG3 GLU 94 lone 2 51 - 3 - QD1 LEU 17 - HG3 GLU 94 lone 1 50 - 3 - QG2 VAL 25 - HG3 GLU 94 lone 1 50 - 3 - HD2 LYS 98 - HG3 GLU 94 lone 1 37 - 3 - QD1 LEU 109 - HG3 GLU 94 lone 1 51 - 2 - QD1 ILE 67 - HG2 GLU 101 lone 1 57 - 2 - QD1 ILE 67 - HG3 GLU 101 lone 1 57 - 2 - QD1 ILE 67 - HG3 GLU 94 lone 1 23 - 5 - QD1 LEU 51 - HG3 GLU 94 lone 1 45 - 3 - QG1 VAL 6 - HG3 GLU 94 lone 1 51 - 2 - QG2 VAL 6 - HG3 GLU 94 lone 1 51 - 2 - QG2 ILE 23 - HG2 GLU 101 lone 1 61 - 1 - QG2 ILE 23 - HG3 GLU 101 lone 1 61 - 1 - HG LEU 15 - HG3 GLU 94 lone 1 51 - 1 - QG1 VAL 103 - HG3 GLU 94 lone 0 33 - 1 - QG2 ILE 23 - HG3 GLU 94 lone 0 25 - 1 - Peak 10207 from cnoeabs.peaks (1.52, 0.23, 22.37 ppm; 5.49 A): 3 out of 13 assignments used, quality = 0.97: HG LEU 12 + QG1 VAL 102 OK 86 98 - 88 - 2.1/8526=40, ~10212=24...(26) QB ALA 73 + QG1 VAL 102 OK 61 99 - 62 - 2.9/2888=9, 9896/4.0=9...(20) HD2 LYS 13 + QG1 VAL 102 OK 39 61 - 63 - 3.0/8802=15, 3.0/8807=12...(16) HD3 LYS 13 - QG1 VAL 102 OK 39 61 - 63 - 3.0/8802=15, 3.0/8807=12...(16) HG LEU 109 - QG1 VAL 102 OK 36 93 - 39 - ~3036=4, ~3028=3...(17) HB3 LEU 51 - QG1 VAL 102 OK 25 73 - 34 - 3.1/8527=6, 3.1/8772=4...(13) HB3 LEU 109 - QG1 VAL 102 OK 24 59 - 41 - ~3004=4, 3.0/2884=3...(18) HB2 LEU 109 - QG1 VAL 102 OK 23 59 - 39 - ~3012=4, 3.0/2884=3...(17) HB3 LYS 84 - QG1 VAL 102 OK 17 100 - 17 - 237/8526=2, ~10711=2...(4) HD2 LYS 88 - QG1 VAL 102 lone 7 100 - 7 - 237/8526=1 HD3 LYS 88 - QG1 VAL 102 lone 7 100 - 7 - 237/8526=1 HB3 LYS 58 - QG1 VAL 102 lone 3 63 - 4 - HG2 PRO 43 - QG1 VAL 102 lone 2 65 - 3 - Peak 10208 from cnoeabs.peaks (1.86, 0.23, 22.37 ppm; 4.49 A): 3 out of 12 assignments used, quality = 0.97: HB3 LEU 12 + QG1 VAL 102 OK 80 100 - 80 - 3.1/8526=30, 1.8/8769=14...(23) HB VAL 76 + QG1 VAL 102 OK 68 97 - 70 - 2.1/8505=29, ~10211=16...(15) HB VAL 103 + QG1 VAL 102 OK 53 99 - 54 - 4.0/7285=20...(11) HB2 LEU 17 - QG1 VAL 102 OK 45 100 - 45 - 3.1/2892=5, 8771=4...(20) HB3 GLN 96 - QG1 VAL 102 OK 18 98 - 19 - 3.0/2885=3, 2656/2.1=2...(8) HB2 GLU 110 - QG1 VAL 102 OK 11 75 - 15 - 3.6/2888=3, 3.0/2885=2...(5) HB3 GLU 110 - QG1 VAL 102 OK 11 75 - 14 - 3.6/2888=3, 3.0/2885=2, ~3054=1 HB3 GLU 56 - QG1 VAL 102 lone 6 82 - 7 - 4.0/10219=2 HB2 GLN 89 - QG1 VAL 102 lone 6 100 - 6 - HB3 GLN 86 - QG1 VAL 102 lone 6 81 - 7 - HB3 ARG 44 - QG1 VAL 102 lone 4 85 - 4 - HG3 GLU 56 - QG1 VAL 102 lone 4 65 - 6 - 5.2/10219=2 Peak 10209 from cnoeabs.peaks (1.12, 2.19, 33.09 ppm; 4.60 A): 5 out of 22 assignments used, quality = 0.99: HD3 LYS 98 + HB VAL 102 OK 74 100 - 74 - 2750/2.1=13, ~2740=12...(26) HB VAL 14 + HB VAL 102 OK 57 100 - 57 - ~8095=14, ~8527=13...(12) HB2 LYS 98 + HB VAL 102 OK 56 75 - 74 - 2700/2.1=12, ~2710=12...(25) QG2 THR 8 + HG3 GLN 27 OK 50 72 - 69 - 8032/1.8=19, 8693=18...(10) QD1 LEU 36 + HG3 GLN 27 OK 48 68 - 71 - 9148/3.5=16, 8254/1.8=11...(19) HB2 LEU 51 - HG3 GLN 27 OK 29 97 - 30 - 10325/3.5=6, 8168/3.5=6...(8) HG3 LYS 13 - HB VAL 102 OK 29 71 - 40 - ~8797=7, ~8795=7...(15) HG2 LYS 13 - HB VAL 102 OK 29 71 - 40 - ~8797=7, ~8795=7...(15) HG LEU 51 - HG3 GLN 27 OK 29 99 - 29 - 8168/3.5=6, 10325/3.5=6...(7) HG LEU 51 - HB VAL 102 OK 26 100 - 26 - ~8527=4, ~10303=3...(10) HB2 LEU 51 - HB VAL 102 OK 23 98 - 23 - ~8527=3, ~10303=2...(12) HB VAL 14 - HG3 GLN 27 OK 19 99 - 19 - 8168/3.5=4, 10325/3.5=4...(7) QG2 THR 8 - HB VAL 102 OK 13 73 - 18 - 8693=4, 8690/2.1=2...(6) HD3 LYS 98 - HG3 GLN 27 OK 12 99 - 12 - 10327/1.8=2, 8168/3.5=2 HG3 ARG 66 - HG3 GLN 27 poor 9 94 - 10 - 10327/1.8=1, 8168/3.5=1 QD1 LEU 36 - HB VAL 102 poor 9 70 - 12 - 9164=2, 9148/741=1, 8528/2.1=1 HG2 LYS 13 - HG3 GLN 27 poor 7 70 - 10 - 8998/4.9=3, 10801/9006=1 HG3 LYS 13 - HG3 GLN 27 poor 7 70 - 10 - 8998/4.9=3, 10801/9006=1 HB2 LYS 98 - HG3 GLN 27 lone 7 73 - 9 - 4.2/9012=2, ~10327=1, 8168/3.5=1 HG3 ARG 66 - HB VAL 102 lone 4 96 - 5 - QG2 THR 5 - HG3 GLN 27 lone 4 92 - 4 - QG2 THR 5 - HB VAL 102 lone 3 94 - 3 - Peak 10210 from cnoeabs.peaks (0.12, 0.84, 22.84 ppm; 3.71 A): 3 out of 6 assignments used, quality = 0.67: QD1 LEU 15 + QD2 LEU 17 OK 48 84 - 58 - 393/2.1=8, 400=7...(27) QB ALA 22 + QD2 LEU 17 OK 24 81 - 30 - 8126=6, 8126/2.1=5...(11) QD1 LEU 15 + QG2 VAL 102 OK 14 100 - 14 - 400=2, ~10710=1...(5) QB ALA 22 - QG2 VAL 102 lone 9 99 - 9 - 8126=2 QD1 ILE 61 - QD2 LEU 17 lone 6 76 - 7 - 8375/2.1=2 QD1 ILE 61 - QG2 VAL 102 lone 4 96 - 4 - Peak 10211 from cnoeabs.peaks (0.30, 0.84, 22.84 ppm; 3.11 A): 3 out of 6 assignments used, quality = 0.62: QG2 VAL 76 + QG2 VAL 102 OK 47 100 - 47 - 8505/2.1=24, 8503=6...(8) QG2 VAL 76 + QD2 LEU 17 OK 19 84 - 23 - 8072/10212=3, 8503=3...(8) QG1 VAL 21 + QD2 LEU 17 OK 12 80 - 15 - 2.1/11149=2, 10862/4.8=2...(7) QG1 VAL 21 - QG2 VAL 102 lone 9 99 - 9 - 11148=1, 2.1/11149=1 QD2 LEU 55 - QG2 VAL 102 lone 5 71 - 7 - 8505/2.1=2 QD2 LEU 55 - QD2 LEU 17 lone 4 53 - 8 - Peak 10212 from cnoeabs.peaks (0.63, 0.84, 22.84 ppm; 3.11 A): 2 out of 6 assignments used, quality = 0.71: QD2 LEU 12 + QG2 VAL 102 OK 57 100 - 57 - 8526/2.1=19, 238=6...(21) QD2 LEU 12 + QD2 LEU 17 OK 33 84 - 40 - 215/3.1=4, 238=4...(14) QD1 LEU 83 - QG2 VAL 102 lone 6 82 - 7 - 8526/2.1=2 QD1 LEU 83 - QD2 LEU 17 lone 4 63 - 6 - QD1 ILE 90 - QG2 VAL 102 lone 3 73 - 4 - QD1 ILE 90 - QD2 LEU 17 lone 2 55 - 4 - Peak 10213 from cnoeabs.peaks (1.19, 0.84, 22.84 ppm; 3.54 A): 6 out of 14 assignments used, quality = 0.91: HB2 LEU 12 + QG2 VAL 102 OK 60 99 - 61 - 3.1/10212=16, ~8526=11...(21) HB2 LEU 12 + QD2 LEU 17 OK 41 80 - 51 - 3.1/10212=9, 206=5...(23) HB3 LEU 15 + QD2 LEU 17 OK 28 53 - 53 - 3.1/10210=11, 384=5...(26) HG2 LYS 84 + QD2 LEU 17 OK 25 78 - 33 - 1.8/486=3, 3240=2...(14) HD2 LYS 84 + QD2 LEU 17 OK 24 82 - 29 - 1.8/486=2, 2.9/486=2...(15) HD3 LYS 52 + QD2 LEU 17 OK 12 52 - 23 - 3.4/10303=2, 3.4/486=1...(7) HB3 LEU 15 - QG2 VAL 102 poor 10 71 - 13 - 3.1/10210=3, ~10710=2...(5) HG2 LYS 88 - QD2 LEU 17 lone 8 83 - 10 - HG2 LYS 84 - QG2 VAL 102 lone 7 97 - 7 - HD3 LYS 52 - QG2 VAL 102 lone 6 70 - 9 - ~10710=1 HD2 LYS 84 - QG2 VAL 102 lone 5 99 - 5 - HG13 ILE 23 - QG2 VAL 102 lone 4 63 - 7 - HG13 ILE 23 - QD2 LEU 17 lone 3 47 - 7 - HG2 LYS 88 - QG2 VAL 102 lone 3 100 - 3 - Peak 10215 from cnoeabs.peaks (2.27, 0.84, 22.84 ppm; 3.49 A): 10 out of 32 assignments used, quality = 0.88: HB3 GLN 72 + QG2 VAL 102 OK 28 99 - 28 - 4.0/2889=4, 2294/4.0=3...(12) HG2 GLN 72 + QG2 VAL 102 OK 21 87 - 25 - 2303/4.0=4, 1.8/9868=3...(11) HG2 GLU 101 + QG2 VAL 102 OK 20 98 - 21 - 2863/4.0=5, 4.0/10204=3...(7) HG3 GLU 101 + QG2 VAL 102 OK 20 98 - 21 - 2863/4.0=5, 4.0/10204=3...(7) HB3 GLN 72 + QD2 LEU 17 OK 19 82 - 24 - 9863=2, 3.0/9868=2...(10) HG2 GLU 101 + QD2 LEU 17 OK 19 80 - 24 - 10206=3, 4.0/10204=2...(7) HG3 GLU 101 + QD2 LEU 17 OK 19 79 - 24 - 10206=3, 4.0/10204=2...(7) HG3 GLU 54 + QD2 LEU 17 OK 18 82 - 22 - 8344=4, 8344/2.1=3...(7) HG2 GLN 96 + QG2 VAL 102 OK 14 100 - 14 - 1.8/2891=2, ~2885=1, ~8192=1 HG2 GLN 72 + QD2 LEU 17 OK 13 67 - 20 - 1.8/9868=2, 9867=2...(10) HB3 GLU 75 - QD2 LEU 17 poor 9 84 - 10 - HB2 GLU 75 - QD2 LEU 17 poor 9 84 - 10 - HB3 GLU 75 - QG2 VAL 102 lone 8 100 - 8 - 9882/10211=1 HB2 GLU 75 - QG2 VAL 102 lone 8 100 - 8 - 9882/10211=1 HG3 GLU 54 - QG2 VAL 102 lone 8 99 - 8 - 8344=2, 1.8/8346=1 HB2 GLN 19 - QD2 LEU 17 lone 6 82 - 7 - 4.6/8116=2 HB2 GLN 19 - QG2 VAL 102 lone 5 99 - 5 - 4.6/8116=2 HB2 GLN 86 - QD2 LEU 17 lone 5 83 - 6 - HG2 GLN 96 - QD2 LEU 17 lone 5 83 - 5 - HG2 GLN 86 - QD2 LEU 17 lone 4 77 - 6 - HG2 GLN 86 - QG2 VAL 102 lone 4 96 - 4 - HB2 GLN 86 - QG2 VAL 102 lone 4 100 - 4 - HG3 GLU 94 - QG2 VAL 102 lone 3 95 - 3 - HG2 GLN 89 - QG2 VAL 102 lone 3 87 - 3 - HG3 GLU 94 - QD2 LEU 17 lone 2 75 - 3 - HB3 GLN 49 - QG2 VAL 102 lone 2 92 - 2 - HG2 GLN 89 - QD2 LEU 17 lone 2 67 - 3 - HG3 GLN 89 - QG2 VAL 102 lone 2 70 - 3 - HG2 GLN 49 - QG2 VAL 102 lone 2 81 - 2 - HB3 GLN 49 - QD2 LEU 17 lone 2 72 - 2 - HG3 GLN 89 - QD2 LEU 17 lone 1 52 - 2 - HG2 GLN 49 - QD2 LEU 17 lone 1 61 - 2 - Peak 10216 from cnoeabs.peaks (3.10, 0.84, 22.84 ppm; 3.47 A): 5 out of 10 assignments used, quality = 0.75: HB3 PHE 99 + QG2 VAL 102 OK 47 96 - 49 - 1.8/10712=9, 10217/2.1=6...(15) HB2 HIS 7 + QG2 VAL 102 OK 19 100 - 19 - 1.8/10712=4, ~9007=3...(7) HB3 ASN 71 + QG2 VAL 102 OK 19 99 - 19 - 4.4/2889=4, 10217/2.1=3...(8) HB3 PHE 99 + QD2 LEU 17 OK 18 76 - 24 - 1.8/10712=4, 10164=2...(12) HB2 HIS 7 + QD2 LEU 17 OK 12 84 - 14 - 1.8/10712=2, 8679/2.1=2...(5) HB2 TRP 16 - QD2 LEU 17 poor 6 53 - 11 - 4.3/6188=4, 4.0/8845=2...(4) HB2 TRP 16 - QG2 VAL 102 lone 5 71 - 7 - 1.8/10711=1 HB3 ASN 87 - QG2 VAL 102 lone 4 100 - 4 - HB3 ASN 71 - QD2 LEU 17 lone 4 82 - 4 - 4.4/2889=2 HB3 ASN 87 - QD2 LEU 17 lone 1 83 - 1 - Peak 10217 from cnoeabs.peaks (3.10, 0.23, 22.37 ppm; 5.29 A): 3 out of 5 assignments used, quality = 0.89: HB3 PHE 99 + QG1 VAL 102 OK 74 92 - 80 - 2.7/10916=19...(19) HB3 ASN 71 + QG1 VAL 102 OK 39 98 - 40 - 4.4/2883=9, 10216/2.1=7...(12) HB2 HIS 7 + QG1 VAL 102 OK 33 100 - 33 - ~9007=8, 10216/2.1=7...(8) HB2 TRP 16 - QG1 VAL 102 poor 9 63 - 15 - 10216/2.1=2, ~10711=2...(6) HB3 ASN 87 - QG1 VAL 102 lone 9 99 - 9 - 10216/2.1=2, 10798/4.0=2 Peak 10219 from cnoeabs.peaks (8.55, 0.23, 22.37 ppm; 5.02 A): 3 out of 5 assignments used, quality = 0.77: H VAL 14 + QG1 VAL 102 OK 65 100 - 65 - 4.0/8095=16, 8808=13...(15) H ILE 28 + QG1 VAL 102 OK 22 77 - 29 - 3.0/9055=7, 6355/2.1=5...(7) H ILE 67 + QG1 VAL 102 OK 14 99 - 14 - 9752/2.1=2, 10221/10226=1 H GLU 56 - QG1 VAL 102 lone 10 100 - 10 - 4.7/8505=2 H ASP 46 - QG1 VAL 102 lone 5 68 - 8 - Peak 10220 from cnoeabs.peaks (8.87, 0.23, 22.37 ppm; 4.99 A): 4 out of 6 assignments used, quality = 0.95: H LYS 13 + QG1 VAL 102 OK 70 97 - 72 - 4.6/10219=14, 8793=13...(21) H GLU 101 + QG1 VAL 102 OK 59 98 - 60 - 7268/4.0=26, 10203=26...(9) H LEU 15 + QG1 VAL 102 OK 43 84 - 51 - 4.2/8095=15...(10) H SER 105 + QG1 VAL 102 OK 34 100 - 35 - 4.5/10923=17...(6) H ALA 64 - QG1 VAL 102 OK 20 93 - 22 - 7270/4.0=4, 10301/2.1=3...(6) H TRP 80 - QG1 VAL 102 OK 20 96 - 20 - 10003/8505=4...(8) Peak 10221 from cnoeabs.peaks (8.54, 0.90, 21.00 ppm; 3.70 A): 7 out of 12 assignments used, quality = 0.84: H VAL 14 + QG2 VAL 103 OK 46 100 - 46 - 8531/2.1=16...(11) H ILE 67 + QG2 VAL 103 OK 32 100 - 32 - 6882=6, 8531/2.1=6...(12) H VAL 14 + QG1 VAL 103 OK 24 62 - 39 - 8531/2.1=16, 3.6/10230=7...(9) H ILE 67 + QG1 VAL 103 OK 17 63 - 26 - 8531/2.1=6, 6882/2.1=5...(7) H ILE 28 + QG2 VAL 103 OK 14 94 - 15 - 3.0/8587=4, 8531/2.1=3...(4) H ASP 46 + QG2 VAL 103 OK 11 88 - 13 - 8531/2.1=2, 6882=2...(4) H GLU 56 + QG2 VAL 103 OK 11 99 - 11 - 8531/2.1=3 H ILE 28 - QG1 VAL 103 poor 7 55 - 12 - 8531/2.1=3, ~8587=2, 3.0/8587=2 H GLU 56 - QG1 VAL 103 lone 5 62 - 9 - 8531/2.1=3 H ASP 46 - QG1 VAL 103 poor 5 50 - 11 - 8531/2.1=2, ~10228=2...(4) H SER 9 - QG2 VAL 103 lone 3 77 - 3 - H SER 9 - QG1 VAL 103 lone 1 42 - 3 - Peak 10222 from cnoeabs.peaks (7.64, 0.90, 21.00 ppm; 4.61 A): 2 out of 14 assignments used, quality = 0.53: HE22 GLN 96 + QG2 VAL 103 OK 38 100 - 38 - ~10728=16, 11264/3.2=16...(4) HE22 GLN 96 + QG1 VAL 103 OK 24 64 - 37 - ~10728=16, 11264/3.2=16...(4) H GLU 54 - QG2 VAL 103 lone 7 100 - 7 - 4.6/2910=1, 6680/3.9=1 H LYS 84 - QG2 VAL 103 lone 4 94 - 4 - H GLU 54 - QG1 VAL 103 lone 3 63 - 5 - 6680/3.9=1 H GLU 94 - QG2 VAL 103 lone 3 100 - 3 - HD21 ASN 20 - QG2 VAL 103 lone 2 100 - 2 - H LYS 84 - QG1 VAL 103 lone 2 55 - 3 - HD21 ASN 108 - QG2 VAL 103 lone 2 100 - 2 - HE21 GLN 19 - QG2 VAL 103 lone 2 99 - 2 - H GLU 94 - QG1 VAL 103 lone 2 63 - 2 - HD21 ASN 20 - QG1 VAL 103 lone 1 63 - 2 - HD21 ASN 108 - QG1 VAL 103 lone 1 64 - 1 - HE21 GLN 19 - QG1 VAL 103 lone 1 61 - 1 - Peak 10226 from cnoeabs.peaks (0.24, 0.90, 21.00 ppm; 3.84 A): 4 out of 4 assignments used, quality = 0.72: QG1 VAL 102 + QG2 VAL 103 OK 37 97 - 38 - 7285/3.9=14, 3.2/8587=8...(10) HG2 LYS 98 + QG2 VAL 103 OK 33 99 - 34 - 7285/3.9=4, 3.0/10719=4...(17) QG1 VAL 102 + QG1 VAL 103 OK 20 58 - 34 - 7285/3.9=14, 10208/2.1=4...(8) HG2 LYS 98 + QG1 VAL 103 OK 18 61 - 29 - 7285/3.9=4, 2722=3...(11) Peak 10228 from cnoeabs.peaks (5.16, 1.87, 32.73 ppm; 4.25 A): 2 out of 2 assignments used, quality = 0.81: HA LYS 13 + HB VAL 103 OK 78 99 - 79 - 10230/2.1=23...(17) HA ASP 46 + HB VAL 103 OK 13 73 - 17 - 3.0/8531=3, 10227/4.0=2...(8) Peak 10229 from cnoeabs.peaks (5.25, 1.87, 32.73 ppm; 4.34 A): 2 out of 2 assignments used, quality = 0.72: HA PHE 104 + HB VAL 103 OK 67 100 - 67 - 10233/2.1=19, ~8530=17...(11) HA THR 33 + HB VAL 103 OK 16 100 - 16 - 10799/4.5=5, 10233/2.1=4...(4) Peak 10230 from cnoeabs.peaks (5.17, 0.90, 21.00 ppm; 4.27 A): 2 out of 2 assignments used, quality = 0.82: HA LYS 13 + QG2 VAL 103 OK 70 95 - 74 - 10228/2.1=31...(19) HA LYS 13 + QG1 VAL 103 OK 38 56 - 68 - 10228/2.1=31...(19) Peak 10231 from cnoeabs.peaks (5.27, 0.90, 21.00 ppm; 4.38 A): 3 out of 4 assignments used, quality = 0.84: HA PHE 104 + QG2 VAL 103 OK 70 90 - 78 - 10229/2.1=26...(17) HA PHE 104 + QG1 VAL 103 OK 37 51 - 73 - 10229/2.1=26, ~8530=16...(16) HA THR 33 + QG2 VAL 103 OK 14 92 - 15 - 10229/2.1=6, 10799/4.3=5 HA THR 33 - QG1 VAL 103 poor 8 53 - 14 - 10229/2.1=6, 10799/4.3=5 Peak 10232 from cnoeabs.peaks (5.18, 0.87, 20.65 ppm; 4.28 A): 2 out of 4 assignments used, quality = 0.74: HA LYS 13 + QG1 VAL 103 OK 62 85 - 72 - 10228/2.1=28...(19) HA LYS 13 + QG2 VAL 103 OK 32 48 - 68 - 10228/2.1=28...(19) HA LYS 13 - QG1 VAL 6 lone 6 62 - 10 - 3.0/10716=1 HA LYS 13 - QG2 VAL 6 lone 5 53 - 9 - Peak 10233 from cnoeabs.peaks (5.27, 0.87, 20.65 ppm; 4.00 A): 3 out of 8 assignments used, quality = 0.81: HA PHE 104 + QG1 VAL 103 OK 67 94 - 71 - 10229/2.1=24...(15) HA PHE 104 + QG2 VAL 103 OK 35 55 - 64 - 10229/2.1=24, ~8530=13...(16) HA THR 33 + QG1 VAL 103 OK 12 96 - 13 - 10229/2.1=6, 10799/4.3=4 HA THR 33 - QG2 VAL 103 poor 7 57 - 12 - 10229/2.1=6, 10799/4.3=4 HA PHE 104 - QG1 VAL 6 lone 3 71 - 5 - HA PHE 104 - QG2 VAL 6 lone 3 61 - 4 - HA THR 33 - QG1 VAL 6 lone 1 73 - 2 - HA THR 33 - QG2 VAL 6 lone 1 63 - 2 - Peak 10234 from cnoeabs.peaks (8.54, 0.87, 20.65 ppm; 3.80 A): 6 out of 24 assignments used, quality = 0.82: H VAL 14 + QG1 VAL 103 OK 49 100 - 49 - 8531/2.1=17...(10) H ILE 67 + QG1 VAL 103 OK 27 100 - 27 - 8531/2.1=6, 6882/2.1=5...(7) H VAL 14 + QG2 VAL 103 OK 25 63 - 40 - 8531/2.1=17, 3.6/10232=7...(9) H ILE 67 + QG2 VAL 103 OK 18 64 - 28 - 8531/2.1=6, 6882=5...(11) H ILE 28 + QG1 VAL 103 OK 12 90 - 13 - 8531/2.1=3, ~8587=2 H ASP 46 + QG1 VAL 103 OK 10 82 - 12 - 8531/2.1=3, ~10228=2, 6882/2.1=2 H GLU 56 - QG1 VAL 103 lone 10 100 - 10 - 8531/2.1=4 H SER 9 - QG1 VAL 6 poor 6 49 - 13 - 4.1/8673=3, 6061/3.2=2...(4) H GLU 56 - QG2 VAL 103 lone 6 63 - 10 - 8531/2.1=4 H ILE 28 - QG2 VAL 103 poor 6 51 - 12 - 8531/2.1=3, 3.0/8587=2, ~8587=1 H SER 9 - QG2 VAL 6 poor 5 41 - 13 - 4.1/8690=3, 6061/3.2=2...(4) H ASP 46 - QG2 VAL 103 poor 5 46 - 11 - 8531/2.1=3, ~10228=2, 6882=2 H VAL 14 - QG1 VAL 6 lone 5 80 - 6 - 3.6/10232=1 H GLU 56 - QG1 VAL 6 lone 4 80 - 4 - 6712/3.2=1 H VAL 14 - QG2 VAL 6 lone 4 70 - 5 - 3.6/10232=1 H GLU 56 - QG2 VAL 6 lone 3 70 - 4 - 6712/3.2=1 H ILE 28 - QG1 VAL 6 lone 2 66 - 3 - H SER 9 - QG1 VAL 103 lone 2 70 - 3 - H ILE 67 - QG1 VAL 6 lone 2 80 - 2 - H ILE 28 - QG2 VAL 6 lone 2 57 - 3 - H ILE 67 - QG2 VAL 6 lone 1 70 - 2 - H ASP 46 - QG1 VAL 6 lone 1 59 - 2 - H SER 9 - QG2 VAL 103 lone 1 37 - 3 - H ASP 46 - QG2 VAL 6 lone 1 51 - 2 - Peak 10235 from cnoeabs.peaks (8.63, 0.87, 20.65 ppm; 3.42 A): 2 out of 8 assignments used, quality = 0.88: H PHE 104 + QG1 VAL 103 OK 77 100 - 78 - 4.3=52, 8530/3.2=24...(12) H PHE 104 + QG2 VAL 103 OK 46 62 - 74 - 4.3=52, 8530/3.2=24...(8) H GLY 106 - QG1 VAL 103 lone 5 75 - 7 - 3.6/10252=2, 4.6/10254=2 H PHE 104 - QG1 VAL 6 lone 2 79 - 3 - H GLY 106 - QG2 VAL 103 lone 2 41 - 5 - 3.6/10252=2, 4.6/10254=1 H PHE 104 - QG2 VAL 6 lone 2 69 - 3 - H GLY 106 - QG1 VAL 6 lone 1 53 - 1 - H GLY 106 - QG2 VAL 6 lone 0 46 - 1 - Peak 10241 from cnoeabs.peaks (8.63, 2.93, 40.59 ppm; 4.52 A): 2 out of 6 assignments used, quality = 1.00: H PHE 104 + HB2 PHE 104 OK 100 100 - 100 - 4.1=100 H PHE 104 + HB3 PHE 104 OK 100 100 - 100 - 4.1=100 H PHE 104 - HB3 ASP 82 OK 14 93 - 15 - 8597/3.0=4, 3.0/2917=3...(6) H GLY 106 - HB2 PHE 104 poor 9 68 - 13 - 10835/3.0=9...(4) H GLY 106 - HB3 PHE 104 poor 9 67 - 13 - 10835/3.0=9...(4) H GLY 106 - HB3 ASP 82 lone 2 58 - 3 - 4.6/7294=1 Peak 10242 from cnoeabs.peaks (8.55, 5.25, 57.13 ppm; 4.32 A): 3 out of 5 assignments used, quality = 0.84: H VAL 14 + HA PHE 104 OK 70 100 - 71 - 10803=40, 4.0/8085=17...(14) H ILE 28 + HA PHE 104 OK 37 77 - 47 - 3.0/10709=11, 3.9/9033=8...(9) H ILE 67 + HA PHE 104 OK 17 99 - 17 - 10248/3.6=4...(4) H GLU 56 - HA PHE 104 lone 10 100 - 10 - 10248/3.6=3, 8531/10229=1 H ASP 46 - HA PHE 104 lone 4 68 - 5 - Peak 10244 from cnoeabs.peaks (0.91, 5.25, 57.13 ppm; 4.11 A): 6 out of 7 assignments used, quality = 0.92: QG2 VAL 103 + HA PHE 104 OK 74 93 - 80 - 2.1/10229=27...(18) QG1 VAL 14 + HA PHE 104 OK 36 70 - 52 - 2.1/8085=23...(8) HG13 ILE 28 + HA PHE 104 OK 28 57 - 48 - 1.8/9041=12, 2.1/8180=9...(9) HG3 LYS 52 + HA PHE 104 OK 15 84 - 17 - 11142/3.7=2, 1547/3.0=2...(8) QG2 ILE 67 + HA PHE 104 OK 10 97 - 11 - 4.0/10242=3, 10243/3.0=1 QG1 VAL 76 + HA PHE 104 OK 10 82 - 13 - 9918/7.2=2, 10507/5.6=2 QG1 VAL 69 - HA PHE 104 lone 6 90 - 6 - 10243/3.0=1, 9814/10229=1 Peak 10245 from cnoeabs.peaks (2.69, 2.93, 40.59 ppm; 2.41 A): 3 out of 18 assignments used, quality = 0.95: HB2 ASP 82 + HB3 ASP 82 OK 92 92 - 100 - 1.8=100 HB2 ASP 82 + HB3 PHE 104 OK 19 99 - 20 - 10365=6, 10365/1.8=3...(5) HB2 ASP 82 + HB2 PHE 104 OK 19 99 - 20 - 10365=5, 10365/1.8=3...(5) HB2 PHE 40 - HB3 ASP 82 poor 8 77 - 11 - 10365=3, 10383/3.0=2 HE2 LYS 84 - HB3 ASP 82 lone 4 91 - 4 - HB2 ASN 87 - HB3 ASP 82 lone 4 93 - 4 - HB3 ASP 65 - HB3 ASP 82 lone 2 60 - 3 - HB3 PHE 10 - HB3 ASP 82 lone 2 72 - 2 - HB2 ASN 87 - HB3 PHE 104 lone 1 100 - 1 - HB2 ASN 87 - HB2 PHE 104 lone 1 100 - 1 - HB2 PHE 40 - HB3 PHE 104 lone 1 87 - 1 - HB2 PHE 40 - HB2 PHE 104 lone 1 87 - 1 - HE2 LYS 84 - HB3 PHE 104 lone 1 99 - 1 - HE2 LYS 84 - HB2 PHE 104 lone 1 99 - 1 - HB3 PHE 10 - HB2 PHE 104 lone 0 82 - 1 - HB3 PHE 10 - HB3 PHE 104 lone 0 82 - 1 - HB3 ASP 65 - HB3 PHE 104 lone 0 69 - 1 - HB3 ASP 65 - HB2 PHE 104 lone 0 70 - 1 - Peak 10246 from cnoeabs.peaks (0.86, 2.93, 40.59 ppm; 5.11 A): 6 out of 48 assignments used, quality = 1.00: QG1 VAL 103 + HB2 PHE 104 OK 84 98 - 86 - 10235/4.1=22, ~10229=22...(20) QG1 VAL 103 + HB3 PHE 104 OK 84 97 - 86 - 10235/4.1=22, ~10229=22...(20) QG2 VAL 102 + HB2 PHE 104 OK 53 93 - 57 - ~10923=19, ~10828=14...(9) QG2 VAL 102 + HB3 PHE 104 OK 53 93 - 57 - ~10923=19, ~10828=14...(9) QG2 VAL 103 + HB2 PHE 104 OK 50 63 - 79 - ~10229=22, ~10729=17...(16) QG2 VAL 103 + HB3 PHE 104 OK 50 63 - 79 - ~10229=22, ~10729=17...(16) HB2 LYS 84 - HB3 ASP 82 OK 16 82 - 19 - 4.0/10377=4, ~3213=4...(7) QD2 LEU 17 - HB2 PHE 104 OK 15 96 - 16 - 10829/2.5=4, 11147/5.8=3...(5) QD2 LEU 17 - HB3 PHE 104 OK 15 96 - 16 - 10829/2.5=4, 11147/5.8=3...(5) QD1 LEU 17 - HB2 PHE 104 OK 14 90 - 16 - ~10829=3, 10865/2.5=3...(6) QD1 LEU 17 - HB3 PHE 104 OK 14 89 - 16 - ~10829=3, 10865/2.5=3...(6) HD2 LYS 98 - HB2 PHE 104 OK 14 99 - 14 - 10147/4.4=2, 10865/2.5=2...(5) HD2 LYS 98 - HB3 PHE 104 OK 14 99 - 14 - 10147/4.4=2, 10865/2.5=2...(5) QD1 LEU 12 - HB2 PHE 104 OK 13 98 - 13 - 232/4.4=5, 10865/2.5=2...(5) QD1 LEU 12 - HB3 PHE 104 OK 13 98 - 13 - 232/4.4=5, 10865/2.5=2...(5) QG2 ILE 11 - HB2 PHE 104 OK 12 100 - 12 - 8739/4.4=5, ~11213=2 QG2 ILE 11 - HB3 PHE 104 OK 12 100 - 12 - 8739/4.4=5, ~11213=2 QG1 VAL 103 - HB3 ASP 82 OK 11 89 - 13 - 4.3/10241=2, 3.2/10725=2...(4) HG LEU 15 - HB2 PHE 104 OK 11 95 - 11 - 11189/4.4=3, 10938/5.8=2...(5) HG LEU 15 - HB3 PHE 104 OK 11 95 - 11 - 11189/4.4=3, 10938/5.8=2...(5) QG1 VAL 6 - HB3 PHE 104 lone 9 96 - 9 - 10233/3.0=1 QG1 VAL 6 - HB2 PHE 104 lone 9 96 - 9 - 10233/3.0=1 QG2 VAL 6 - HB3 PHE 104 lone 8 92 - 8 - QG2 VAL 6 - HB2 PHE 104 lone 8 92 - 8 - QG2 VAL 25 - HB3 PHE 104 lone 7 98 - 7 - 10254/4.4=2 QG2 VAL 25 - HB2 PHE 104 lone 7 99 - 7 - 10254/4.4=2 QD1 LEU 51 - HB3 PHE 104 lone 7 100 - 6 - 10254/4.4=1 QD1 LEU 51 - HB2 PHE 104 lone 6 100 - 6 - 10254/4.4=1 HB2 LYS 84 - HB2 PHE 104 lone 6 92 - 7 - 4.0/10377=1 HB2 LYS 84 - HB3 PHE 104 lone 6 92 - 7 - 4.0/10377=1 QG2 VAL 103 - HB3 ASP 82 poor 6 55 - 11 - 4.3/10241=2, 3.2/10725=2 QG1 VAL 69 - HB3 PHE 104 lone 4 69 - 6 - QG1 VAL 69 - HB2 PHE 104 lone 4 70 - 6 - QG1 VAL 6 - HB3 ASP 82 lone 4 87 - 4 - QG2 ILE 11 - HB3 ASP 82 lone 4 92 - 4 - QG2 VAL 6 - HB3 ASP 82 lone 3 82 - 4 - QD1 LEU 17 - HB3 ASP 82 lone 3 80 - 4 - 11190/4.0=1 HG LEU 15 - HB3 ASP 82 lone 3 85 - 4 - QD1 LEU 109 - HB2 PHE 104 lone 3 95 - 4 - QD1 LEU 109 - HB3 PHE 104 lone 3 95 - 4 - QG2 VAL 25 - HB3 ASP 82 lone 3 90 - 4 - QD2 LEU 17 - HB3 ASP 82 lone 3 87 - 3 - QD1 LEU 12 - HB3 ASP 82 lone 3 90 - 3 - HD2 LYS 98 - HB3 ASP 82 lone 3 91 - 3 - QG2 VAL 102 - HB3 ASP 82 lone 3 83 - 3 - QD1 LEU 51 - HB3 ASP 82 lone 2 94 - 3 - QG1 VAL 69 - HB3 ASP 82 lone 2 60 - 4 - QD1 LEU 109 - HB3 ASP 82 lone 2 85 - 3 - Peak 10247 from cnoeabs.peaks (0.56, 2.93, 40.59 ppm; 4.13 A): 2 out of 12 assignments used, quality = 0.46: QD2 LEU 83 + HB3 ASP 82 OK 33 94 - 36 - 10589/4.3=13...(8) QD1 LEU 83 + HB3 ASP 82 OK 18 53 - 35 - 4.7/10376=8, ~10404=8...(9) QD1 ILE 77 - HB3 ASP 82 poor 9 80 - 12 - 10404/1.8=3, 10540/4.3=2...(4) QD2 LEU 83 - HB3 PHE 104 lone 7 100 - 7 - 4.7/10376=2, 10510/4.4=1 QD2 LEU 83 - HB2 PHE 104 lone 7 100 - 7 - 4.7/10376=2, 10510/4.4=1 QD1 LEU 83 - HB3 PHE 104 lone 3 61 - 6 - 4.7/10376=2 QD1 LEU 83 - HB2 PHE 104 lone 3 61 - 6 - 4.7/10376=2 HB2 PRO 43 - HB3 ASP 82 lone 3 82 - 4 - 10404/1.8=1, 10540/4.3=1 QD1 ILE 77 - HB2 PHE 104 lone 3 90 - 3 - QD1 ILE 77 - HB3 PHE 104 lone 3 89 - 3 - HB2 PRO 43 - HB3 PHE 104 lone 2 92 - 2 - HB2 PRO 43 - HB2 PHE 104 lone 2 92 - 2 - Peak 10251 from cnoeabs.peaks (0.43, 3.81, 64.55 ppm; 3.25 A): 2 out of 6 assignments used, quality = 0.73: QD2 LEU 15 + HB2 SER 105 OK 48 99 - 48 - 8099=12, 2.1/8535=9...(13) QD2 LEU 15 + HB3 SER 105 OK 48 98 - 48 - 8099=12, 2.1/8535=9...(13) QD1 LEU 55 - HB2 SER 105 lone 5 100 - 5 - 4.7/8589=1 QD1 LEU 55 - HB3 SER 105 lone 5 100 - 5 - 4.7/8589=1 QD1 LEU 70 - HB2 SER 105 lone 2 99 - 2 - QD1 LEU 70 - HB3 SER 105 lone 2 99 - 2 - Peak 10252 from cnoeabs.peaks (0.88, 4.67, 57.38 ppm; 4.64 A): 5 out of 11 assignments used, quality = 0.70: HD2 LYS 98 + HA SER 105 OK 30 96 - 32 - 2737/3.0=6, 2737/3.0=6...(11) QD1 LEU 12 + HA SER 105 OK 27 65 - 41 - 2.1/234=6, 3.1/202=5...(15) QG1 VAL 103 + HA SER 105 OK 19 99 - 20 - 4.3/2940=7, 10254/3.0=4...(5) QG2 VAL 103 + HA SER 105 OK 17 98 - 18 - 4.3/2940=7, 10254/3.0=3...(5) QG2 ILE 11 + HA SER 105 OK 11 75 - 15 - 8739/3.0=4, 4.3/6102=3...(4) QG2 VAL 25 - HA SER 105 poor 10 68 - 15 - ~8953=2, ~8975=2...(6) QD1 LEU 51 - HA SER 105 lone 8 85 - 10 - ~10255=2, ~10422=2...(4) QD2 LEU 17 - HA SER 105 poor 6 59 - 10 - 10254/3.0=1, ~11189=1 QG1 VAL 69 - HA SER 105 lone 3 99 - 3 - QG2 ILE 67 - HA SER 105 lone 3 94 - 4 - ~8441=1 QG1 VAL 6 - HA SER 105 lone 3 59 - 4 - Peak 10253 from cnoeabs.peaks (0.85, 3.81, 64.55 ppm; 3.60 A): 5 out of 28 assignments used, quality = 0.94: HG LEU 15 + HB2 SER 105 OK 56 99 - 56 - 2.1/10251=16...(14) HG LEU 15 + HB3 SER 105 OK 56 98 - 56 - 2.1/10251=16...(14) HD2 LYS 98 + HB2 SER 105 OK 39 96 - 41 - 1.8/2747=6, 2737=5...(16) HD2 LYS 98 + HB3 SER 105 OK 39 96 - 41 - 1.8/2747=6, 2737=5...(16) QD1 LEU 12 + HB2 SER 105 OK 25 100 - 25 - 2.1/8078=4, 232/3.9=3...(12) QD1 LEU 12 - HB3 SER 105 OK 25 100 - 25 - 2.1/8078=4, 232/3.9=3...(12) HB2 LYS 84 - HB2 SER 105 OK 15 97 - 15 - 1.8/3228=2, ~3228=1...(6) HB2 LYS 84 - HB3 SER 105 OK 15 97 - 15 - 1.8/3228=2, ~3228=1...(6) QG2 VAL 25 - HB2 SER 105 OK 12 100 - 12 - 2.1/8953=2, ~8953=2...(4) QG2 VAL 25 - HB3 SER 105 OK 12 100 - 12 - 2.1/8953=2, ~8953=2...(4) QG1 VAL 103 - HB2 SER 105 poor 10 93 - 11 - 4.3/2945=2, 10254/3.9=2...(5) QG1 VAL 103 - HB3 SER 105 poor 10 93 - 11 - 4.3/2950=2, 10254/3.9=2...(5) QD2 LEU 17 - HB2 SER 105 lone 10 99 - 10 - 10210/8535=2...(4) QD2 LEU 17 - HB3 SER 105 lone 10 99 - 10 - 10210/8535=2...(4) QD1 LEU 51 - HB2 SER 105 lone 8 100 - 8 - QD1 LEU 51 - HB3 SER 105 lone 8 100 - 8 - QD1 LEU 17 - HB2 SER 105 lone 7 96 - 8 - QD1 LEU 17 - HB3 SER 105 lone 7 96 - 8 - QG2 VAL 102 - HB2 SER 105 lone 7 98 - 8 - 10301/3.9=1 QG2 VAL 102 - HB3 SER 105 lone 7 98 - 8 - 10301/3.9=1 QG2 ILE 11 - HB2 SER 105 lone 7 100 - 7 - 8739/3.9=3 QG2 ILE 11 - HB3 SER 105 lone 7 100 - 7 - 8739/3.9=3 QG1 VAL 6 - HB2 SER 105 lone 2 99 - 2 - QG1 VAL 6 - HB3 SER 105 lone 2 99 - 2 - QD1 LEU 109 - HB2 SER 105 lone 2 99 - 2 - QD1 LEU 109 - HB3 SER 105 lone 2 98 - 2 - QG2 VAL 6 - HB2 SER 105 lone 2 97 - 2 - QG2 VAL 6 - HB3 SER 105 lone 2 97 - 2 - Peak 10260 from cnoeabs.peaks (4.24, 4.00, 44.81 ppm; 3.81 A): 1 out of 10 assignments used, quality = 1.00: * HA3 GLY 106 + HA2 GLY 106 OK 100 100 - 100 - 1.8=100 HA VAL 29 - HA2 GLY 106 lone 2 100 - 2 - HA ILE 28 - HA2 GLY 106 lone 1 98 - 1 - HA VAL 102 - HA2 GLY 106 lone 1 100 - 1 - HA SER 38 - HA2 GLY 106 lone 1 100 - 1 - HA ALA 47 - HA2 GLY 106 lone 1 99 - 1 - HA ALA 24 - HA2 GLY 106 lone 1 97 - 1 - HA LEU 109 - HA2 GLY 106 lone 1 91 - 1 - HB THR 74 - HA2 GLY 106 lone 1 98 - 1 - HA HIS 59 - HA2 GLY 106 lone 1 77 - 1 - Peak 10264 from cnoeabs.peaks (7.16, 7.16, 127.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 16 + HD1 TRP 16 OK 100 100 - 100 Peak 10265 from cnoeabs.peaks (9.74, 7.47, 115.68 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 16 + HZ2 TRP 16 OK 100 100 - 100 - 2.8=100 Peak 10266 from cnoeabs.peaks (11.12, 7.51, 114.90 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 42 + HZ2 TRP 42 OK 100 100 - 100 - 2.8=100 Peak 10271 from cnoeabs.peaks (9.20, 6.81, 114.33 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HE1 TRP 80 + HZ2 TRP 80 OK 100 100 - 100 - 2.8=100 H TRP 16 - HZ2 TRP 80 lone 5 80 - 6 - 4.9/8824=1, ~412=1, 6157/8.8=1 H GLN 27 - HZ2 TRP 80 lone 1 85 - 2 - Peak 10277 from cnoeabs.peaks (5.21, 8.64, 52.28 ppm; 3.92 A): 0 out of 0 assignments used, low quality = 0.00: Peak 10278 from cnoeabs.peaks (8.66, 5.21, 57.20 ppm; 4.19 A): 2 out of 3 assignments used, quality = 0.47: H PHE 104 + HA PHE 104 OK 31 31 - 100 - 3.0=100 H GLY 106 + HA PHE 104 OK 23 60 - 38 - 3.6/10731=17...(4) H VAL 21 - HA PHE 104 lone 1 52 - 1 - Peak 10280 from cnoeabs.peaks (4.48, 1.08, 21.11 ppm; 3.91 A): 1 out of 12 assignments used, quality = 0.65: HA SER 9 + QG2 THR 8 OK 65 99 - 65 - 2.9/6062=20, 3.6/8042=15...(13) HA ASN 68 - QG2 THR 8 poor 8 73 - 11 - 4.4/8446=4, 4.4/9774=4 HA PRO 100 - QG2 THR 8 lone 8 88 - 9 - 3.6/8028=2, 2.3/11004=2...(4) HA LYS 88 - QG2 THR 8 lone 8 91 - 8 - 3391/4.0=2, 3.0/101=2, ~96=1 HA VAL 21 - QG2 THR 8 lone 7 75 - 9 - 6063/4.1=3 HA2 GLY 32 - QG2 THR 8 lone 6 84 - 8 - 9098/8030=2, 6063/4.1=1 HA TRP 60 - QG2 THR 8 lone 5 71 - 7 - 4.9/8023=2, 7.1/8024=1 HA GLN 19 - QG2 THR 8 lone 3 93 - 4 - HA SER 107 - QG2 THR 8 lone 2 100 - 2 - HA GLN 89 - QG2 THR 8 lone 2 84 - 2 - HA ALA 45 - QG2 THR 8 lone 2 68 - 3 - HA SER 4 - QG2 THR 8 lone 2 97 - 2 - Peak 10282 from cnoeabs.peaks (8.18, 7.04, 131.14 ppm; 4.86 A): 2 out of 6 assignments used, quality = 1.00: H PHE 10 + QD PHE 10 OK 100 100 - 100 - 4.5=100 H LEU 70 + QD PHE 10 OK 60 100 - 60 - 4.2/8459=11, 121/3.7=9...(15) H VAL 29 - QD PHE 10 OK 38 92 - 42 - 4.7/9030=10, 121/3.7=7...(10) H PHE 79 - QD PHE 10 OK 23 96 - 24 - 4.6/10841=4, 4.1/11094=4...(7) HE3 TRP 42 - QD PHE 10 OK 17 98 - 17 - 5589/3.8=2, 121/3.7=2...(10) H VAL 6 - QD PHE 10 lone 7 71 - 9 - Peak 10283 from cnoeabs.peaks (8.96, 7.04, 131.14 ppm; 5.34 A): 1 out of 4 assignments used, quality = 1.00: H ILE 11 + QD PHE 10 OK 100 100 - 100 - 4.5=100 H ASN 71 - QD PHE 10 OK 41 89 - 46 - 9850/2.5=8, 6959/4.5=8...(14) H ASP 26 - QD PHE 10 OK 38 61 - 62 - 4.1/8968=15, 3.0/5508=14...(13) H GLY 30 - QD PHE 10 OK 21 85 - 24 - 4.6/10282=5, 6078/4.5=4...(7) Peak 10284 from cnoeabs.peaks (5.02, 7.04, 131.14 ppm; 4.65 A): 4 out of 4 assignments used, quality = 0.91: HA GLN 27 + QD PHE 10 OK 73 100 - 73 - 9015=18, 8045/3.7=17...(17) HA PHE 40 + QD PHE 10 OK 43 100 - 43 - 1118/2.5=8, 8045/3.7=7...(11) HA PRO 35 + QD PHE 10 OK 26 88 - 30 - 10941/3.7=12, 8065/4.5=5...(9) HA LEU 17 + QD PHE 10 OK 19 77 - 24 - 8065/4.5=5, 8045/3.7=3...(8) Peak 10285 from cnoeabs.peaks (8.86, 1.42, 27.04 ppm; 5.03 A): 7 out of 12 assignments used, quality = 0.84: H LYS 13 + HG13 ILE 11 OK 44 99 - 45 - 8739/3.2=14, 8738/1.8=13...(8) H GLU 101 + HG13 ILE 11 OK 32 99 - 32 - 8739/3.2=9, 8738/1.8=9...(7) H LEU 15 + HG13 ILE 11 OK 23 79 - 29 - 8738/1.8=8, 4.6/184=5...(8) H SER 105 + HG13 ILE 11 OK 19 100 - 19 - 8739/3.2=6, 8738/1.8=5...(4) H ALA 64 + HG13 ILE 11 OK 14 96 - 15 - 8739/3.2=3, 8738/1.8=3 H GLU 101 + HG LEU 17 OK 12 47 - 25 - 10301/2.1=6, 8525/2.1=4...(6) H TRP 80 + HG13 ILE 11 OK 10 94 - 11 - 8738/1.8=3, 8739/3.2=2 H ALA 64 - HG LEU 17 poor 10 43 - 23 - 10301/2.1=4, 9682/2.1=3...(10) H LYS 13 - HG LEU 17 poor 9 46 - 20 - 10301/2.1=6, 6113/3.0=4...(5) H LEU 15 - HG LEU 17 poor 8 32 - 26 - ~389=5, 6152/2.1=3...(10) H SER 105 - HG LEU 17 poor 5 49 - 11 - 10301/2.1=3, 11189/2.1=2...(4) H TRP 80 - HG LEU 17 lone 3 42 - 6 - 10301/2.1=1 Peak 10286 from cnoeabs.peaks (5.31, 1.05, 27.04 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.98: HA ASP 26 + HG12 ILE 11 OK 91 100 - 91 - 8060/3.2=19...(36) HA PHE 10 + HG12 ILE 11 OK 80 99 - 82 - 3.6/6090=19, 8060/3.2=17...(27) Peak 10287 from cnoeabs.peaks (5.31, 1.42, 27.04 ppm; 4.46 A): 2 out of 4 assignments used, quality = 0.98: HA ASP 26 + HG13 ILE 11 OK 91 100 - 91 - 10286/1.8=21...(34) HA PHE 10 + HG13 ILE 11 OK 79 99 - 80 - 10286/1.8=18...(27) HA ASP 26 - HG LEU 17 OK 13 49 - 27 - 11278/3.0=4, 8549/4.3=4...(7) HA PHE 10 - HG LEU 17 poor 7 46 - 14 - 8045/4.3=3, 3.6/6091=2...(4) Peak 10288 from cnoeabs.peaks (1.25, 1.42, 27.04 ppm; 3.17 A): 5 out of 16 assignments used, quality = 0.86: HG12 ILE 28 + HG13 ILE 11 OK 62 88 - 70 - 2.1/8764=14, ~8763=9...(30) HD2 LYS 52 + HG13 ILE 11 OK 28 100 - 28 - 8766/1.8=4, 648/2.1=2...(10) HG13 ILE 23 + HG13 ILE 11 OK 25 94 - 27 - 641/2.1=3, 8766/1.8=3...(10) HG12 ILE 67 + HG13 ILE 11 OK 22 100 - 22 - 8766/1.8=3, 4.0/9758=2...(8) HB3 LEU 15 + HG LEU 17 OK 11 39 - 29 - ~10210=5, 384/2.1=3...(12) HB3 LEU 15 - HG13 ILE 11 poor 9 90 - 10 - 4.6/184=2, 8766/1.8=1 HD2 LYS 52 - HG LEU 17 poor 7 49 - 15 - 1553=1, ~10303=1, 1.8/1564=1 HG2 LYS 58 - HG13 ILE 11 lone 6 70 - 9 - 8766/1.8=1 HB2 LEU 83 - HG13 ILE 11 lone 5 99 - 5 - HB ILE 61 - HG13 ILE 11 lone 2 84 - 3 - HG12 ILE 28 - HG LEU 17 lone 2 38 - 5 - 9040/4.3=1 HG12 ILE 67 - HG LEU 17 lone 2 49 - 3 - HG13 ILE 23 - HG LEU 17 lone 2 42 - 4 - HB2 LEU 83 - HG LEU 17 lone 1 47 - 2 - HB ILE 61 - HG LEU 17 lone 1 35 - 2 - HG2 LYS 58 - HG LEU 17 lone 0 28 - 2 - Peak 10289 from cnoeabs.peaks (1.75, 0.85, 23.88 ppm; 2.68 A): 12 out of 21 assignments used, quality = 0.91: HB3 LEU 36 + QG2 VAL 25 OK 30 98 - 31 - 8245/2.1=5, ~8244=3...(13) HB3 LEU 36 + QD1 LEU 12 OK 24 100 - 24 - 8777/2.1=4, 1034/3.8=2...(7) HG LEU 55 + QG2 VAL 25 OK 20 97 - 21 - 2.1/8071=4, ~8947=3...(9) HB ILE 23 + QD1 LEU 12 OK 20 90 - 22 - 8930/2.1=4, 3.0/8155=4...(7) HB ILE 23 + QD1 LEU 51 OK 19 80 - 24 - 8324/2.1=5, 3.0/8155=4...(12) HB ILE 23 + QG2 VAL 25 OK 19 86 - 22 - 3.0/8155=5, ~8961=3...(5) HG LEU 55 + QD1 LEU 51 OK 18 92 - 20 - 8324/2.1=4, 2.1/8071=3...(5) HG12 ILE 23 + QD1 LEU 51 OK 16 64 - 25 - 8324/2.1=5, 4.0/8155=3...(10) HG12 ILE 23 + QD1 LEU 12 OK 16 73 - 21 - 4.0/8155=3, 8777/2.1=2...(7) HB3 LEU 36 + QD1 LEU 51 OK 16 93 - 17 - 8324/2.1=4, ~1477=1, 1.8/1485=1 HG LEU 55 + QD1 LEU 12 OK 11 99 - 11 - 2.1/8071=2, 8777/2.1=2...(4) HG12 ILE 23 + QG2 VAL 25 OK 10 70 - 15 - 4.0/8155=4, 2.1/188=1...(4) HB3 ARG 66 - QD1 LEU 51 poor 10 53 - 18 - 8324/2.1=3, 3.0/1483=2...(5) HB2 GLN 96 - QD1 LEU 12 lone 6 79 - 8 - 8777/2.1=1 HB3 ARG 66 - QG2 VAL 25 lone 5 59 - 9 - HB3 PRO 35 - QD1 LEU 12 lone 3 100 - 3 - HB3 PRO 35 - QG2 VAL 25 lone 3 98 - 3 - HB2 GLN 96 - QG2 VAL 25 lone 2 76 - 3 - HB3 PRO 35 - QD1 LEU 51 lone 2 93 - 2 - HB3 ARG 66 - QD1 LEU 12 lone 1 61 - 2 - HB2 GLN 96 - QD1 LEU 51 lone 1 69 - 1 - Peak 10291 from cnoeabs.peaks (4.58, 0.85, 23.88 ppm; 3.97 A): 5 out of 21 assignments used, quality = 0.92: HA ILE 11 + QD1 LEU 12 OK 56 100 - 56 - 6096/4.7=18, 8783/3.1=10...(14) HB THR 37 + QG2 VAL 25 OK 48 93 - 52 - 1073/2.1=9, 9172/4.0=8...(12) HA ILE 11 + QG2 VAL 25 OK 38 98 - 39 - ~8756=7, ~682=5...(13) HB THR 37 + QD1 LEU 51 OK 29 87 - 34 - ~8259=6, 9193=6...(9) HA THR 8 + QD1 LEU 51 OK 26 85 - 30 - 94/3.1=4, 94/2.1=4...(10) HA ASN 71 - QD1 LEU 12 OK 21 93 - 22 - 10486/2.1=6, ~10846=3...(6) HA ILE 11 - QD1 LEU 51 OK 17 93 - 18 - 148=2, 3.0/156=2...(7) HA ASP 18 - QD1 LEU 12 OK 15 90 - 17 - 8783/3.1=3, 3.0/8081=2...(9) HB THR 37 - QD1 LEU 12 OK 15 96 - 15 - 9193=2, 2.1/8257=2...(6) HA THR 8 - QD1 LEU 12 lone 9 94 - 9 - 6096/4.7=2, 8783/3.1=2 HA ASN 71 - QG2 VAL 25 lone 7 90 - 8 - 9854/2.1=2 HA ASN 71 - QD1 LEU 51 lone 7 83 - 8 - 2.9/10845=2 HA ASP 18 - QD1 LEU 51 lone 6 80 - 8 - ~10421=2, 3.0/8081=1, ~6662=1 HA ASP 65 - QG2 VAL 25 lone 6 76 - 8 - 3.6/8969=2, ~8950=1 HA ASP 65 - QD1 LEU 51 lone 5 69 - 8 - 3.6/8969=3 HA THR 8 - QG2 VAL 25 lone 5 91 - 6 - HA ASP 65 - QD1 LEU 12 lone 5 79 - 6 - HA ASP 18 - QG2 VAL 25 lone 3 86 - 3 - HA PHE 41 - QG2 VAL 25 lone 2 59 - 3 - HA PHE 41 - QD1 LEU 12 lone 2 61 - 3 - HA PHE 41 - QD1 LEU 51 lone 1 53 - 3 - Peak 10292 from cnoeabs.peaks (5.10, 4.68, 54.08 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.46: HA VAL 25 + HA LEU 12 OK 39 100 - 39 - 10800/3.6=11...(10) HA PHE 99 + HA LEU 12 OK 11 100 - 11 - 10800/3.6=5, 10160/3.8=2 HA ASP 46 - HA LEU 12 lone 6 79 - 8 - 10800/3.6=6 HA ASN 20 - HA LEU 12 lone 5 100 - 5 - 10800/3.6=1 Peak 10293 from cnoeabs.peaks (1.47, 1.31, 33.70 ppm; 4.52 A): 4 out of 10 assignments used, quality = 1.00: HD3 LYS 13 + HB2 LYS 13 OK 100 100 - 100 - 3.8=100 HD2 LYS 13 + HB2 LYS 13 OK 100 100 - 100 - 3.8=100 HB2 LEU 36 + HB2 LYS 13 OK 48 96 - 50 - 1031/3.0=5, 1031/3.0=5...(24) HG3 LYS 58 + HB2 LYS 13 OK 47 99 - 48 - 270/1.8=5, 10442/3.0=5...(24) QB ALA 45 - HB2 LYS 13 OK 43 100 - 43 - 5.0/253=8, 8298/3.0=7...(15) HB3 LEU 51 - HB2 LYS 13 OK 20 99 - 20 - 269/1.8=2, 3.1/8794=2...(8) HB2 LEU 109 - HB2 LYS 13 OK 11 100 - 11 - 6123/4.0=1, 3.1/8794=1 QB ALA 57 - HB2 LYS 13 poor 9 71 - 12 - 9534/4.6=2, 3.7/6749=2...(4) HB ILE 77 - HB2 LYS 13 lone 9 98 - 9 - 269/1.8=1, 6122/4.0=1 HG2 PRO 43 - HB2 LYS 13 lone 7 100 - 7 - Peak 10295 from cnoeabs.peaks (1.32, 7.47, 115.68 ppm; 5.89 A): 3 out of 7 assignments used, quality = 0.74: HG LEU 83 + HZ2 TRP 16 OK 60 69 - 87 - ~11198=30, 2.1/10788=30...(11) HG2 LYS 58 + HZ2 TRP 16 OK 22 65 - 35 - 1.8/11238=12, 3.0/9574=8...(6) HG3 LYS 88 + HZ2 TRP 16 OK 15 100 - 15 - 10075/10588=7...(5) HB2 LYS 13 - HZ2 TRP 16 lone 8 99 - 8 - 3.8/11238=2, 3.8/11238=2 HB3 LYS 98 - HZ2 TRP 16 lone 5 99 - 5 - HG2 ARG 66 - HZ2 TRP 16 lone 4 83 - 4 - QB ALA 93 - HZ2 TRP 16 lone 3 100 - 3 - Peak 10296 from cnoeabs.peaks (3.78, 7.35, 124.14 ppm; 4.67 A): 3 out of 11 assignments used, quality = 0.94: HA TRP 80 + HH2 TRP 16 OK 80 99 - 81 - 10008=33, 2.9/11037=21...(12) HB2 PHE 79 + HH2 TRP 16 OK 55 99 - 56 - 4.7/11037=15, 11049=9...(14) HB3 TRP 16 + HH2 TRP 16 OK 36 100 - 36 - 7.3=26, 10804/2.5=6...(5) HA LYS 84 - HH2 TRP 16 OK 16 85 - 19 - 2.9/10807=6...(7) HA3 GLY 97 - HH2 TRP 16 OK 14 98 - 14 - 2682/2.4=4, ~2678=3...(5) HA ALA 73 - HH2 TRP 16 lone 6 75 - 8 - 8490/11198=2 HA LYS 98 - HH2 TRP 16 lone 5 75 - 7 - ~7243=2 HD3 PRO 35 - HH2 TRP 16 lone 4 79 - 5 - HA ARG 44 - HH2 TRP 16 lone 4 98 - 4 - HB2 SER 105 - HH2 TRP 16 lone 4 75 - 5 - 3.9/10808=1 HB3 SER 105 - HH2 TRP 16 lone 4 73 - 5 - 3.9/10808=1 Peak 10297 from cnoeabs.peaks (0.63, 7.35, 124.14 ppm; 4.97 A): 3 out of 3 assignments used, quality = 0.75: QD1 LEU 83 + HH2 TRP 16 OK 64 77 - 83 - 2.1/11199=32, 11198=28...(14) QD2 LEU 12 + HH2 TRP 16 OK 19 100 - 19 - 10987/2.5=8, ~671=2...(4) QD1 ILE 90 + HH2 TRP 16 OK 16 79 - 20 - 10686/2.5=10...(3) Peak 10299 from cnoeabs.peaks (7.32, 1.38, 26.78 ppm; 5.18 A): 8 out of 24 assignments used, quality = 0.90: QD PHE 99 + HG LEU 17 OK 41 96 - 43 - 8541/3.0=8, ~10216=5...(14) HE22 GLN 81 + HG LEU 17 OK 36 96 - 38 - 1.7/11145=8, ~11146=6...(8) QE PHE 104 + HG LEU 17 OK 32 100 - 32 - 8541/3.0=5, ~11147=5...(10) H ASN 20 + HG LEU 17 OK 28 100 - 29 - 8115/3.0=8, 8116/2.1=6...(5) HZ2 TRP 48 + HG LEU 17 OK 18 100 - 18 - 2.5/10824=3, 8541/3.0=3...(7) HZ PHE 10 + HG LEU 17 OK 14 100 - 13 - 8541/3.0=2, ~10877=2...(6) HE3 TRP 60 + HG LEU 17 OK 11 95 - 11 - 8541/3.0=2, ~10829=1 HZ2 TRP 48 + HG13 ILE 11 OK 11 49 - 23 - 2.8/9346=5, ~9348=3...(9) QE PHE 79 - HG LEU 17 lone 9 99 - 9 - 8541/3.0=1, 2.2/10899=1...(4) HE3 TRP 80 - HG LEU 17 lone 8 96 - 8 - ~10829=2, 8541/3.0=1 HZ PHE 10 - HG13 ILE 11 poor 5 49 - 11 - 7.2/11233=3, ~10877=3...(4) QD PHE 99 - HG13 ILE 11 poor 5 43 - 11 - 10161/3.2=1 HE22 GLN 50 - HG13 ILE 11 poor 4 28 - 14 - 6610/1.8=6, 6609/2.9=3...(5) HZ3 TRP 42 - HG LEU 17 lone 4 93 - 4 - HE22 GLN 50 - HG LEU 17 lone 3 70 - 5 - H ASN 20 - HG13 ILE 11 lone 3 48 - 6 - 8116/3.2=1 QE PHE 104 - HG13 ILE 11 lone 3 48 - 6 - QE PHE 79 - HG13 ILE 11 lone 3 46 - 6 - ~8907=1 HE22 GLN 81 - HG13 ILE 11 lone 3 43 - 6 - 10978/3.2=1 HZ3 TRP 42 - HG13 ILE 11 lone 2 41 - 6 - HH2 TRP 16 - HG LEU 17 lone 2 59 - 3 - HE3 TRP 80 - HG13 ILE 11 lone 1 43 - 3 - HE3 TRP 60 - HG13 ILE 11 lone 1 43 - 3 - HH2 TRP 16 - HG13 ILE 11 lone 0 23 - 2 - Peak 10300 from cnoeabs.peaks (7.29, 0.84, 25.77 ppm; 4.66 A): 7 out of 28 assignments used, quality = 0.90: QD PHE 99 + QD1 LEU 17 OK 48 100 - 48 - 8541/3.1=6, 8844/2.1=5...(18) QE PHE 104 + QD1 LEU 17 OK 33 96 - 34 - 2.2/10938=5, 8541/3.1=4...(12) H ASN 20 + QD1 LEU 17 OK 32 96 - 34 - 8115/3.1=7, 8116/2.1=6...(9) QD PHE 99 + HG LEU 15 OK 22 99 - 22 - 10915/2.1=3, 10917/3.0=2...(6) HE22 GLN 81 + QD1 LEU 17 OK 21 61 - 35 - 1.7/11146=7, ~11145=5...(11) HZ PHE 10 + HG LEU 15 OK 19 84 - 23 - ~11040=5, 11045/2.1=5...(5) HZ2 TRP 48 + HG LEU 15 OK 17 84 - 20 - 9330/2.1=4, ~9331=3...(7) QE PHE 104 - HG LEU 15 OK 17 95 - 18 - ~8821=3, 2.2/10938=3...(6) H PHE 99 - QD1 LEU 17 OK 14 61 - 24 - ~10216=3, 3.3/10166=3...(9) HE3 TRP 48 - QD1 LEU 17 OK 14 88 - 15 - ~466=2, 2.5/474=2...(9) HE3 TRP 48 - HG LEU 15 OK 13 87 - 15 - ~8823=3, ~8102=2...(5) HZ2 TRP 48 - QD1 LEU 17 OK 12 85 - 14 - 8541/3.1=2, ~10824=2...(6) HZ PHE 10 - QD1 LEU 17 OK 12 85 - 13 - 2.2/10877=2, 8541/3.1=2...(6) HE3 TRP 60 - QD1 LEU 17 OK 10 100 - 10 - 8541/3.1=1, 5.1/11239=1...(4) QE PHE 79 - QD1 LEU 17 OK 10 99 - 10 - 8541/3.1=1, 10508=1, 10508/2.1=1 HH2 TRP 60 - HG LEU 15 poor 10 63 - 15 - ~9608=4, ~9608=4...(4) HE3 TRP 80 - QD1 LEU 17 lone 9 100 - 9 - ~10829=1, 8541/3.1=1, 8844/2.1=1 H ASN 20 - HG LEU 15 lone 7 95 - 7 - 8116=1 QE PHE 79 - HG LEU 15 lone 7 98 - 7 - ~10836=1 HE3 TRP 60 - HG LEU 15 lone 7 99 - 7 - 5.1/11239=2 H PHE 99 - HG LEU 15 poor 6 60 - 10 - 4.8/394=1, 3.6/11144=1 HE22 GLN 86 - QD1 LEU 17 lone 5 88 - 6 - HE3 TRP 80 - HG LEU 15 lone 5 99 - 5 - HH2 TRP 42 - QD1 LEU 17 lone 4 93 - 4 - HH2 TRP 60 - QD1 LEU 17 lone 4 63 - 6 - HE22 GLN 81 - HG LEU 15 lone 3 60 - 4 - HH2 TRP 42 - HG LEU 15 lone 2 92 - 2 - HE22 GLN 86 - HG LEU 15 lone 2 87 - 2 - Peak 10301 from cnoeabs.peaks (8.85, 0.84, 22.53 ppm; 4.06 A): 8 out of 10 assignments used, quality = 0.90: H GLU 101 + QG2 VAL 102 OK 41 84 - 49 - 7268/4.0=20...(9) H LYS 13 + QG2 VAL 102 OK 35 84 - 42 - 8793/2.1=12, 6115=5...(10) H GLU 101 + QD2 LEU 17 OK 31 100 - 31 - 8525=5, 3.0/10204=4...(12) H LYS 13 + QD2 LEU 17 OK 28 100 - 29 - 4.6/8845=3, 3.6/198=3...(9) H ALA 64 + QD2 LEU 17 OK 21 100 - 21 - 6836/2.1=2, 9682=2...(7) H SER 105 + QG2 VAL 102 OK 15 78 - 19 - 4.5/10829=4, 10220/2.1=3...(7) H ALA 64 + QG2 VAL 102 OK 14 84 - 16 - 7270/4.0=3, 9682=2...(4) H SER 105 + QD2 LEU 17 OK 13 97 - 14 - 4.5/10829=1, 10254=1 H TRP 80 - QD2 LEU 17 lone 6 73 - 9 - H TRP 80 - QG2 VAL 102 poor 6 55 - 10 - 10220/2.1=2, 7270/4.0=1 Peak 10302 from cnoeabs.peaks (4.69, 5.05, 52.91 ppm; 3.86 A): 4 out of 14 assignments used, quality = 0.59: HA LEU 12 + HA LEU 17 OK 30 100 - 30 - 196/3.0=5, 3.0/444=5...(12) HA LEU 36 + HA GLN 27 OK 21 43 - 49 - 3.0/9155=8, 4.0/9158=7...(13) HA LEU 36 + HA LEU 17 OK 16 87 - 18 - 3.6/8268=4, 3.0/6432=2...(8) HA LEU 12 + HA GLN 27 OK 11 55 - 20 - 193/2.9=5, ~201=2...(6) HA ASN 108 - HA LEU 17 lone 9 100 - 9 - 10736/4.0=2, 10736/4.0=2 HA HIS 7 - HA LEU 17 lone 8 99 - 8 - 6175/3.0=2, 8678/4.0=1 HA TRP 16 - HA GLN 27 poor 6 47 - 12 - 3.6/6183=3, 412/2.9=2 HA TRP 16 - HA LEU 17 lone 5 93 - 6 - 8678/4.0=1, 8678/4.0=1 HA ILE 90 - HA GLN 27 lone 3 54 - 6 - HA SER 105 - HA LEU 17 lone 2 91 - 2 - HA ILE 90 - HA LEU 17 lone 2 99 - 2 - HA HIS 7 - HA GLN 27 lone 1 54 - 2 - HA SER 105 - HA GLN 27 lone 1 46 - 3 - ~10733=1 HA ASN 108 - HA GLN 27 lone 1 56 - 2 - Peak 10303 from cnoeabs.peaks (0.49, 0.84, 22.53 ppm; 3.26 A): 7 out of 10 assignments used, quality = 0.79: HG3 LYS 98 + QG2 VAL 102 OK 37 78 - 47 - 8527/2.1=10, 1.8/2892=5...(16) QG2 VAL 14 + QG2 VAL 102 OK 31 79 - 40 - 8095/2.1=13, 8812=7...(9) HB2 LYS 52 + QD2 LEU 17 OK 19 96 - 20 - 1.8/486=3, 1508/2.1=2...(5) QD2 LEU 51 + QG2 VAL 102 OK 15 80 - 19 - 8527/2.1=4, 1480=2...(4) QG2 VAL 14 + QD2 LEU 17 OK 13 98 - 13 - 8812=2, 8091/3.1=1...(4) QD2 LEU 51 + QD2 LEU 17 OK 12 98 - 13 - 1480=1, 10421/4.9=1 HG3 LYS 98 + QD2 LEU 17 OK 11 97 - 11 - 2732=1 HB2 LYS 52 - QG2 VAL 102 poor 8 76 - 11 - 8527/2.1=2, ~10710=1 HG12 ILE 77 - QG2 VAL 102 lone 7 80 - 9 - 8527/2.1=3, ~8526=1 HG12 ILE 77 - QD2 LEU 17 lone 4 99 - 4 - Peak 10306 from cnoeabs.peaks (6.93, 2.42, 33.69 ppm; 4.57 A): 2 out of 27 assignments used, quality = 1.00: HE22 GLN 19 + HG2 GLN 19 OK 100 100 - 100 - 3.5=100 HE22 GLN 19 + HG3 GLN 19 OK 75 75 - 100 - 3.5=100 HZ PHE 99 - HG2 GLN 19 OK 12 100 - 12 - 6239/5.0=2, 3.8/540=2 HZ3 TRP 48 - HG3 GLN 49 poor 9 50 - 19 - 9354/4.0=6, ~9359=4...(5) H LEU 17 - HG2 GLN 19 lone 9 99 - 9 - 8841/3.8=3, 6239/5.0=2 HZ PHE 99 - HG3 GLN 19 poor 8 75 - 11 - 6239/5.0=2, 3.8/549=1 QD PHE 41 - HG2 GLN 19 poor 8 77 - 10 - 2.2/10406=2, 5568/1.8=2 HE22 GLN 19 - HG3 GLN 49 poor 7 51 - 15 - 4.5/527=2, 5.1/509=2...(8) HD22 ASN 108 - HG2 GLN 19 lone 7 87 - 7 - 7340/3.5=3 HZ PHE 99 - HG3 GLN 49 poor 6 51 - 12 - 9354/4.0=3, 10781/2.9=2...(4) HE21 GLN 72 - HG2 GLN 19 lone 6 84 - 7 - 7008/3.0=1 QD PHE 41 - HG3 GLN 19 poor 5 51 - 11 - ~10406=3, 5568=1, ~11055=1 H LEU 17 - HG3 GLN 19 lone 5 73 - 7 - 8841/3.8=3, 6239/5.0=2 QE PHE 41 - HG2 GLN 19 lone 5 65 - 8 - 10406=2, ~5568=2, ~5568=1 HD22 ASN 108 - HG3 GLN 19 lone 4 59 - 7 - 7340/3.5=3 HZ3 TRP 48 - HG2 GLN 19 lone 4 99 - 4 - HE21 GLN 72 - HG3 GLN 19 lone 4 56 - 7 - 7008/3.0=1 QE PHE 41 - HG3 GLN 19 lone 3 42 - 8 - 10406/1.8=3, 2.2/5568=1 HZ3 TRP 48 - HG3 GLN 19 lone 3 73 - 4 - HE21 GLN 72 - HG3 GLN 49 lone 2 37 - 5 - 9354/4.0=1 H LEU 17 - HG3 GLN 49 lone 1 49 - 2 - HD2 HIS 7 - HG2 GLN 19 lone 1 85 - 1 - QD PHE 41 - HG3 GLN 49 lone 1 33 - 3 - 2.2/10406=1 HD2 HIS 7 - HG3 GLN 19 lone 1 58 - 1 - QE PHE 41 - HG3 GLN 49 lone 1 27 - 3 - HD22 ASN 108 - HG3 GLN 49 lone 1 39 - 2 - HD2 HIS 7 - HG3 GLN 49 lone 0 38 - 1 - Peak 10307 from cnoeabs.peaks (0.81, 5.61, 47.96 ppm; 4.79 A): 3 out of 17 assignments used, quality = 0.93: QG2 ILE 23 + HA ALA 22 OK 80 100 - 80 - 4.0/6281=31, 8911=30...(12) HG LEU 15 + HA ALA 22 OK 53 65 - 80 - ~8125=20, 2.1/597=17...(17) HB3 LEU 55 + HA ALA 22 OK 25 65 - 39 - 3.0/8909=7, ~8125=5...(13) HG2 LYS 52 - HA ALA 22 OK 22 98 - 22 - ~8127=4, 2.9/10308=3...(9) QD1 LEU 17 - HA ALA 22 OK 21 75 - 28 - ~10210=8, ~11250=5...(8) QG2 ILE 28 - HA ALA 22 OK 20 88 - 22 - 8911=6, ~6275=5...(6) QD2 LEU 17 - HA ALA 22 OK 19 61 - 31 - 10210/2.1=7, ~11250=5...(10) QG2 ILE 90 - HA ALA 22 OK 17 87 - 20 - 8911=5, 620/5.0=4...(6) QD2 LEU 36 - HA ALA 22 OK 16 96 - 16 - 8249/2.1=3, 6285/3.6=3...(5) QD1 ILE 67 - HA ALA 22 OK 13 100 - 13 - 8441/3.6=3, 606/5.0=2...(4) HB2 LYS 84 - HA ALA 22 poor 8 71 - 12 - 3.0/10308=2, ~8128=2...(6) QG2 VAL 6 - HA ALA 22 lone 6 71 - 8 - ~57=1 QD1 ILE 11 - HA ALA 22 lone 6 59 - 9 - 644/5.0=2, 643/3.6=2, ~11196=1 QG2 VAL 102 - HA ALA 22 lone 5 70 - 8 - 10210/2.1=3 QG1 VAL 6 - HA ALA 22 lone 5 61 - 8 - ~57=1 QG2 VAL 69 - HA ALA 22 lone 4 84 - 4 - QD1 LEU 109 - HA ALA 22 lone 2 65 - 3 - Peak 10308 from cnoeabs.peaks (1.23, 5.61, 47.96 ppm; 5.04 A): 2 out of 8 assignments used, quality = 0.97: HB3 LEU 15 + HA ALA 22 OK 86 100 - 86 - 8128/2.1=21, ~8127=20...(18) HG13 ILE 23 + HA ALA 22 OK 82 100 - 82 - 8910=33, 4.9/6281=27...(12) HD2 LYS 52 - HA ALA 22 OK 26 96 - 28 - 8128/2.1=4, 6287/3.6=4...(11) HG2 LYS 84 - HA ALA 22 OK 15 90 - 17 - 6287/3.6=3, 8128/2.1=3...(6) HG12 ILE 67 - HA ALA 22 OK 14 92 - 16 - 6287/3.6=3, 608/5.0=2...(5) HB2 LEU 83 - HA ALA 22 OK 13 99 - 13 - 6287/3.6=4, 608/5.0=3...(5) HD2 LYS 84 - HA ALA 22 OK 11 82 - 13 - 8128/2.1=2, 6287/3.6=2...(6) HG2 LYS 88 - HA ALA 22 OK 10 75 - 13 - 636/5.0=3, 8910=3...(4) Peak 10309 from cnoeabs.peaks (0.83, 4.45, 58.32 ppm; 4.01 A): 8 out of 48 assignments used, quality = 0.85: HG LEU 15 + HA VAL 21 OK 29 100 - 29 - 8126/5.0=6, ~6277=6...(8) QD2 LEU 17 + HA VAL 21 OK 26 99 - 26 - 4.8/8841=8, 10211/3.2=4...(9) QG2 VAL 25 + HA VAL 21 OK 24 98 - 24 - 8071/3.2=3, ~8873=3...(12) QG2 ILE 11 + HA SER 9 OK 24 60 - 39 - 8737/3.6=7, 8735/2.9=6...(17) QD1 LEU 17 + HA VAL 21 OK 23 100 - 23 - 4.8/8841=8, 11190/3.5=3...(9) QG2 ILE 11 + HA VAL 21 OK 19 95 - 20 - 8762/3.2=4, 8762/8173=2...(8) QG2 VAL 102 + HA VAL 21 OK 12 100 - 12 - 10211/3.2=3, 10210/5.0=2...(5) QG2 ILE 23 + HA VAL 21 OK 10 75 - 13 - 8126/5.0=3, ~11194=2...(6) QD1 LEU 51 - HA VAL 21 lone 8 88 - 9 - ~8119=2, ~8120=2, 8071/3.2=2 QG2 VAL 6 - HA SER 9 poor 8 68 - 12 - ~6061=2, ~57=1, ~51=1...(5) QD1 LEU 12 - HA VAL 21 lone 8 98 - 8 - ~8072=2, 8071/3.2=1 QG1 VAL 6 - HA SER 9 poor 7 66 - 11 - ~6061=2, ~57=1, ~51=1...(5) QG2 VAL 6 - HA VAL 21 lone 7 100 - 6 - QG1 VAL 6 - HA VAL 21 lone 6 99 - 6 - QD1 ILE 67 - HA SER 9 poor 6 41 - 16 - 9750/3.0=2, 9750/3.0=2...(4) HB2 LYS 84 - HA VAL 21 lone 5 100 - 5 - QD1 LEU 109 - HA VAL 21 lone 3 100 - 3 - QD1 ILE 67 - HA VAL 21 lone 3 71 - 5 - HB2 LYS 84 - HA SER 107 lone 3 47 - 7 - 10737/3.0=3, 10737/3.0=2 HD2 LYS 98 - HA VAL 21 lone 3 71 - 4 - QD2 LEU 17 - HA SER 9 lone 3 66 - 4 - 4.8/8841=2 QG2 VAL 25 - HA SER 9 lone 2 63 - 4 - QG2 VAL 102 - HA SER 9 lone 2 67 - 4 - QD1 LEU 17 - HA SER 9 lone 2 68 - 3 - 4.8/8841=2 QG2 ILE 23 - HA SER 9 lone 2 44 - 4 - QD1 LEU 51 - HA SER 9 lone 2 54 - 3 - ~6062=1 QD2 LEU 17 - HA SER 107 lone 2 46 - 3 - HG LEU 15 - HA SER 9 lone 2 67 - 2 - QD1 LEU 17 - HA SER 107 lone 2 47 - 3 - QD1 LEU 12 - HA SER 9 lone 1 64 - 2 - QG2 ILE 11 - HA SER 107 lone 1 41 - 3 - QD1 LEU 109 - HA SER 9 lone 1 67 - 2 - QG2 VAL 6 - HA SER 107 lone 1 47 - 2 - QG2 VAL 25 - HA SER 107 lone 1 44 - 2 - QD1 LEU 12 - HA SER 107 lone 1 44 - 2 - QG1 VAL 6 - HA SER 107 lone 1 46 - 2 - QG1 VAL 103 - HA VAL 21 lone 1 63 - 1 - HB2 LYS 84 - HA SER 9 lone 1 68 - 1 - HG LEU 15 - HA SER 107 lone 1 46 - 2 - HD2 LYS 98 - HA SER 9 lone 1 41 - 2 - QG2 VAL 102 - HA SER 107 lone 1 47 - 2 - QG1 VAL 103 - HA SER 9 lone 1 36 - 2 - QD1 LEU 109 - HA SER 107 lone 1 46 - 1 - QD1 LEU 51 - HA SER 107 lone 1 37 - 1 - HD2 LYS 98 - HA SER 107 lone 1 28 - 2 - QD1 ILE 67 - HA SER 107 lone 0 28 - 1 - QG2 ILE 23 - HA SER 107 lone 0 30 - 1 - QG1 VAL 103 - HA SER 107 lone 0 24 - 1 - Peak 10310 from cnoeabs.peaks (4.47, 0.13, 21.17 ppm; 4.18 A): 1 out of 9 assignments used, quality = 0.66: HA VAL 21 + QB ALA 22 OK 66 88 - 75 - 5.0=59, 576/2.9=19...(6) HA SER 9 - QB ALA 22 lone 5 100 - 5 - 6272/2.9=3 HA GLN 89 - QB ALA 22 lone 3 70 - 5 - 3.6/602=3 HA GLN 19 - QB ALA 22 lone 3 82 - 4 - HA2 GLY 32 - QB ALA 22 lone 3 94 - 3 - 6272/2.9=2 HA LYS 88 - QB ALA 22 lone 2 79 - 3 - HA SER 107 - QB ALA 22 lone 2 98 - 2 - HA SER 4 - QB ALA 22 lone 1 90 - 1 - HA PRO 100 - QB ALA 22 lone 1 75 - 2 - Peak 10311 from cnoeabs.peaks (1.87, 0.75, 13.70 ppm; 3.66 A): 5 out of 24 assignments used, quality = 0.86: HB2 LEU 17 + QD1 ILE 11 OK 49 91 - 54 - 8055/2.9=8, 1.8/8052=5...(28) HB3 LEU 12 + QD1 ILE 11 OK 43 93 - 46 - 8055/2.9=9, 3.9/192=6...(17) HB3 LEU 12 + QD1 ILE 23 OK 30 99 - 30 - 3.1/8546=4, ~8930=3...(13) HB VAL 103 + QD1 ILE 11 OK 18 95 - 19 - 8055/2.9=3, ~10720=3...(4) HG3 PRO 35 + QD1 ILE 23 OK 13 79 - 16 - 2.3/645=2, 1011/3.2=2...(10) HB VAL 76 - QD1 ILE 23 poor 8 84 - 10 - ~8141=2 HB VAL 76 - QD1 ILE 11 poor 8 76 - 10 - 8055/2.9=2 HB3 GLN 96 - QD1 ILE 23 lone 7 100 - 7 - 2653/2.1=1 HB2 LEU 17 - QD1 ILE 23 lone 7 98 - 7 - HB2 GLN 89 - QD1 ILE 23 lone 6 98 - 6 - 4.7/643=2 HB3 GLN 96 - QD1 ILE 11 lone 6 95 - 6 - HB3 ARG 44 - QD1 ILE 11 lone 5 91 - 6 - HG3 GLU 56 - QD1 ILE 11 lone 5 79 - 6 - HB2 GLN 89 - QD1 ILE 11 lone 4 91 - 5 - 4.7/643=1 HB2 GLU 110 - QD1 ILE 11 lone 4 85 - 5 - 3.6/7361=1 HB VAL 103 - QD1 ILE 23 lone 4 100 - 4 - HG3 GLU 56 - QD1 ILE 23 lone 3 87 - 4 - HB3 GLU 56 - QD1 ILE 11 lone 3 53 - 6 - 4.0/8743=1, 3.0/8058=1 HB2 GLU 56 - QD1 ILE 11 lone 3 53 - 5 - 4.0/8743=1, 3.0/8058=1 HG3 PRO 35 - QD1 ILE 11 lone 2 71 - 3 - HB2 GLU 56 - QD1 ILE 23 lone 2 59 - 4 - HB3 GLU 56 - QD1 ILE 23 lone 2 59 - 3 - HB2 GLU 110 - QD1 ILE 23 lone 2 93 - 2 - HB3 ARG 44 - QD1 ILE 23 lone 2 98 - 2 - Peak 10312 from cnoeabs.peaks (0.98, 0.20, 23.38 ppm; 4.56 A): 3 out of 9 assignments used, quality = 0.96: QG1 VAL 25 + QB ALA 24 OK 77 100 - 77 - 4.0/6304=29, 678/4.4=19...(17) QG2 THR 37 + QB ALA 24 OK 61 94 - 65 - 4.1/9194=18, 8266/3.5=18...(9) QG1 VAL 14 + QB ALA 24 OK 55 75 - 73 - 3.2/8957=16, ~8937=14...(16) HB2 LEU 15 - QB ALA 24 OK 27 90 - 30 - 4.0/655=7, 11191/10747=4...(10) HG13 ILE 28 - QB ALA 24 OK 27 85 - 31 - 1.8/10866=4, 3.9/656=3...(14) QG2 THR 74 - QB ALA 24 lone 10 95 - 10 - 6308/3.5=1, 2.1/656=1 QG1 VAL 76 - QB ALA 24 poor 8 61 - 14 - 2.1/8505=3, 9915/3.5=2...(4) HG3 LYS 52 - QB ALA 24 poor 6 59 - 11 - ~6294=1, 663/4.4=1 QG2 THR 33 - QB ALA 24 lone 5 61 - 8 - 8939/2.1=3, ~9111=1 Peak 10313 from cnoeabs.peaks (1.14, 0.20, 23.38 ppm; 4.40 A): 3 out of 12 assignments used, quality = 0.99: HG2 LYS 13 + QB ALA 24 OK 82 100 - 82 - 3.0/8797=20, 3.9/8802=17...(15) HG3 LYS 13 + QB ALA 24 OK 82 100 - 82 - 3.0/8797=20, 3.9/8802=17...(15) HB VAL 14 + QB ALA 24 OK 65 93 - 70 - 3.0/8957=16, ~8937=12...(15) QD1 LEU 36 - QB ALA 24 OK 35 99 - 36 - 8239/3.5=11, 8942/4.4=6...(11) HB2 LEU 12 - QB ALA 24 OK 30 59 - 51 - 4.5/8793=14, 3.1/8073=9...(15) HB2 LYS 98 - QB ALA 24 OK 20 100 - 20 - 1.8/10866=3, 8942/4.4=2...(7) HG LEU 51 - QB ALA 24 OK 18 75 - 24 - ~10422=4, 2.1/8149=4...(9) HG3 ARG 66 - QB ALA 24 OK 18 99 - 18 - 1.8/10866=3, 8942/4.4=2...(6) HD3 LYS 98 - QB ALA 24 OK 14 81 - 17 - 3.5/10866=3, 1.8/8149=2...(5) HB2 LEU 51 - QB ALA 24 OK 12 61 - 19 - 3.1/8149=3, ~10422=3...(9) HD3 LYS 52 - QB ALA 24 poor 10 96 - 10 - 8942/4.4=2, 8940/2.9=1 QG2 THR 5 - QB ALA 24 lone 2 99 - 2 - Peak 10314 from cnoeabs.peaks (1.71, 4.25, 50.30 ppm; 4.73 A): 2 out of 7 assignments used, quality = 0.94: HG12 ILE 23 + HA ALA 24 OK 77 100 - 77 - 4.0/8956=26, ~6293=14...(16) HB VAL 25 + HA ALA 24 OK 74 100 - 75 - 3.8/654=32, 2.1/8939=15...(16) HG LEU 55 - HA ALA 24 OK 19 79 - 24 - 6295/3.0=4, 628/8956=4...(10) HB3 ARG 66 - HA ALA 24 OK 18 100 - 18 - 6295/3.0=3, 6306/3.6=3...(7) HB3 LEU 36 - HA ALA 24 OK 17 73 - 23 - 6306/3.6=5, 6295/3.0=3...(10) HB3 LYS 88 - HA ALA 24 OK 13 85 - 16 - 6306/3.6=3, 6295/3.0=2...(4) HB2 GLN 96 - HA ALA 24 lone 6 99 - 6 - 4.1/654=1, 6306/3.6=1 Peak 10315 from cnoeabs.peaks (2.48, 0.20, 23.38 ppm; 5.06 A): 2 out of 10 assignments used, quality = 0.95: HE3 LYS 13 + QB ALA 24 OK 83 100 - 83 - 1.8/8802=30, 8807=29...(10) HB3 TYR 39 + QB ALA 24 OK 71 82 - 87 - 2.5/8147=42, 3.0/9199=41...(7) HB2 ASP 65 - QB ALA 24 poor 10 84 - 11 - 8807=3, 3.0/8146=2, ~8954=2 HB2 ASP 53 - QB ALA 24 lone 9 100 - 9 - 1113/8147=3, 1098/9199=2...(4) HE3 LYS 98 - QB ALA 24 poor 8 65 - 12 - 5.2/10866=3, 3.0/8149=2...(4) HG3 GLN 81 - QB ALA 24 lone 7 96 - 7 - 327/8802=1, 3.0/10316=1 HE2 LYS 98 - QB ALA 24 poor 6 59 - 11 - 5.2/10866=3, 3.0/8149=2...(4) HG3 GLN 86 - QB ALA 24 lone 5 88 - 5 - HB3 ASN 20 - QB ALA 24 lone 4 70 - 6 - 565/4.4=3 HG3 GLN 49 - QB ALA 24 lone 2 75 - 3 - Peak 10316 from cnoeabs.peaks (2.59, 0.20, 23.38 ppm; 5.26 A): 2 out of 5 assignments used, quality = 0.85: HE2 LYS 13 + QB ALA 24 OK 83 100 - 83 - 8802=31, 1.8/8807=27...(9) HB2 ASP 46 + QB ALA 24 OK 12 99 - 13 - 271/8797=3, 1328/4.4=2...(4) HB3 ASP 53 - QB ALA 24 lone 4 79 - 5 - 1.8/10315=2 HB3 GLN 81 - QB ALA 24 lone 4 63 - 6 - 3.0/10315=1, 337/8807=1 HG3 GLU 75 - QB ALA 24 lone 3 100 - 3 - Peak 10318 from cnoeabs.peaks (8.89, 5.11, 60.23 ppm; 4.55 A): 3 out of 4 assignments used, quality = 0.82: H ALA 24 + HA VAL 25 OK 58 85 - 68 - ~6304=17, ~654=17...(15) H LEU 15 + HA VAL 25 OK 50 100 - 50 - 8828=19, 8976/3.6=5...(12) H TRP 80 + HA VAL 25 OK 15 98 - 15 - 10275/3.0=3, 10001/3.2=2...(5) H SER 105 - HA VAL 25 poor 9 75 - 12 - 8976/3.6=3, 8975/3.2=2...(5) Peak 10320 from cnoeabs.peaks (0.78, 1.71, 35.27 ppm; 3.49 A): 6 out of 24 assignments used, quality = 0.92: QD2 LEU 36 + HB VAL 25 OK 57 99 - 58 - 8247/2.1=11, ~9170=7...(20) QG2 ILE 23 + HB VAL 25 OK 33 87 - 38 - ~8961=6, ~8155=5...(15) HB3 LEU 55 + HB VAL 25 OK 31 99 - 31 - 3.1/8150=5, ~8947=3...(13) QG2 ILE 23 + HB3 LYS 88 OK 30 76 - 40 - 10076/3.0=5, 2.1/615=3...(21) QD1 ILE 23 + HB3 LYS 88 OK 28 75 - 37 - 10076/3.0=3, 647=3...(19) QD1 ILE 23 + HB VAL 25 OK 22 85 - 26 - 3.2/615=3, 647=2...(11) HG2 LYS 52 - HB3 LYS 88 OK 21 88 - 24 - 10076/3.0=3, 1531/1.8=2...(8) QD1 ILE 11 - HB VAL 25 OK 21 98 - 22 - 10322/4.4=3, ~8945=2...(9) HG2 LYS 52 - HB VAL 25 OK 19 97 - 20 - 1.8/669=2, 2.9/8943=1...(6) QG2 ILE 28 - HB VAL 25 OK 17 100 - 17 - 10322/4.4=3, 764/2.1=2...(6) QD1 ILE 67 - HB3 LYS 88 OK 14 79 - 17 - 10076/3.0=2, 8431/1.8=2 QD2 LEU 36 - HB3 LYS 88 OK 13 90 - 14 - 10076/3.0=2, 10874/1.8=2...(4) HB3 LEU 55 - HB3 LYS 88 OK 11 91 - 12 - 3.1/8150=2, 10076/3.0=1 QG2 VAL 69 - HB3 LYS 88 OK 11 93 - 12 - 10076/3.0=1, 8449/3.7=1...(4) QG2 VAL 69 - HB VAL 25 lone 10 100 - 10 - 10322/4.4=1 QG2 ILE 28 - HB3 LYS 88 lone 9 93 - 10 - QG2 ILE 90 - HB VAL 25 lone 8 100 - 8 - QD1 ILE 11 - HB3 LYS 88 lone 8 89 - 9 - QD2 LEU 109 - HB VAL 25 lone 8 85 - 9 - QG2 ILE 90 - HB3 LYS 88 lone 7 93 - 7 - QD1 ILE 67 - HB VAL 25 lone 7 90 - 8 - QD2 LEU 109 - HB3 LYS 88 lone 7 75 - 9 - QG1 VAL 29 - HB VAL 25 lone 6 82 - 7 - 11211/2.1=1, ~11210=1 QG1 VAL 29 - HB3 LYS 88 lone 3 72 - 4 - Peak 10321 from cnoeabs.peaks (1.42, 0.85, 24.01 ppm; 3.36 A): 6 out of 30 assignments used, quality = 0.91: HG LEU 70 + QD1 LEU 51 OK 54 82 - 66 - ~9410=19, ~9409=15...(14) HG13 ILE 11 + QD1 LEU 12 OK 40 99 - 41 - 184/4.7=5, 1.8/172=4...(18) HB2 LEU 36 + QG2 VAL 25 OK 30 63 - 47 - 8945/2.1=6, ~8245=5...(22) HB3 LYS 52 + QD1 LEU 51 OK 26 63 - 42 - 1519/2.1=4, 1516/3.9=3...(20) HG13 ILE 11 + QG2 VAL 25 OK 25 100 - 26 - 8945/2.1=4, 177/4.1=4...(8) HB2 LYS 88 + QD1 LEU 12 OK 21 74 - 28 - 1.8/668=3, 3406/3.1=2...(12) HG LEU 17 - QD1 LEU 12 OK 21 59 - 36 - ~10212=6, ~215=3...(18) HB2 LEU 36 - QD1 LEU 12 OK 20 61 - 34 - ~8777=4, 1.8/10289=4...(13) HG13 ILE 11 - QD1 LEU 51 OK 19 83 - 23 - 1.8/172=2, ~8144=2...(8) HB2 LYS 88 - QG2 VAL 25 OK 18 77 - 24 - 3405/2.1=3, 8945/2.1=3...(13) QB ALA 47 - QG2 VAL 25 OK 18 100 - 18 - 8312/3.2=4, 8945/2.1=3...(4) HB3 LYS 52 - QD1 LEU 12 OK 17 81 - 22 - ~8768=2, ~8070=2...(8) QB ALA 47 - QD1 LEU 51 OK 15 82 - 18 - 10904/2.1=4, 3.6/8081=3...(5) HB3 LYS 52 - QG2 VAL 25 OK 14 84 - 17 - 8945/2.1=2, ~8948=2, ~8943=1 HG LEU 70 - QG2 VAL 25 OK 14 100 - 14 - 2.1/10428=2, 8945/2.1=2...(4) HG LEU 70 - QD1 LEU 12 OK 12 98 - 12 - 2.1/10428=3, 6100/4.7=1 QB ALA 47 - QD1 LEU 12 poor 10 98 - 10 - 6100/4.7=1 HB2 LEU 36 - QD1 LEU 51 poor 10 46 - 21 - ~8324=4, 1.8/10289=3...(4) HG2 LYS 31 - QG2 VAL 25 lone 6 100 - 6 - 8945/2.1=1 HG LEU 17 - QG2 VAL 25 lone 4 61 - 6 - HG LEU 17 - QD1 LEU 51 lone 4 44 - 8 - ~10303=1 HG2 LYS 31 - QD1 LEU 12 lone 3 99 - 3 - QB ALA 57 - QG2 VAL 25 lone 3 92 - 3 - QB ALA 57 - QD1 LEU 12 lone 3 89 - 3 - HB2 LYS 88 - QD1 LEU 51 lone 3 57 - 4 - HG2 LYS 31 - QD1 LEU 51 lone 2 83 - 3 - QB ALA 57 - QD1 LEU 51 lone 1 71 - 2 - QB ALA 3 - QD1 LEU 12 lone 0 62 - 1 - QB ALA 3 - QG2 VAL 25 lone 0 65 - 1 - QB ALA 3 - QD1 LEU 51 lone 0 47 - 1 - Peak 10323 from cnoeabs.peaks (5.05, 2.32, 43.62 ppm; 4.51 A): 4 out of 8 assignments used, quality = 0.96: HA GLN 27 + HB2 ASP 26 OK 64 88 - 72 - 2.9/6323=19, 8549/3.0=16...(13) HA GLN 27 + HB3 ASP 26 OK 63 87 - 72 - 2.9/6323=18, 8549/3.0=16...(13) HA PRO 35 + HB2 ASP 26 OK 46 100 - 46 - 10941/3.0=23, ~9132=14...(5) HA PRO 35 + HB3 ASP 26 OK 46 100 - 46 - 10941/3.0=23, ~9132=14...(5) HA LEU 17 - HB2 ASP 26 OK 21 100 - 21 - 8549/3.0=6, 6325/4.4=3...(8) HA LEU 17 - HB3 ASP 26 OK 21 100 - 21 - 8549/3.0=6, 6325/4.4=3...(8) HA PHE 40 - HB3 ASP 26 lone 9 89 - 10 - 8549/3.0=4, 6325/4.4=2 HA PHE 40 - HB2 ASP 26 lone 9 90 - 10 - 8549/3.0=4, 6325/4.4=2 Peak 10324 from cnoeabs.peaks (7.26, 5.03, 53.30 ppm; 4.41 A): 5 out of 16 assignments used, quality = 0.78: QE PHE 10 + HA GLN 27 OK 55 99 - 56 - 2.2/9015=16, 9011/3.9=10...(17) HH2 TRP 60 + HA GLN 27 OK 27 100 - 27 - 10832/5.8=8, 9011/3.9=6...(8) H PHE 99 + HA GLN 27 OK 16 100 - 16 - 9011/3.9=4, 10811/5.8=2...(7) HZ3 TRP 60 + HA GLN 27 OK 11 61 - 18 - 10812/5.8=5, 10811/5.8=5...(7) HZ PHE 79 + HA GLN 27 OK 11 99 - 10 - 9011/3.9=3, 10812/5.8=2...(5) QE PHE 10 - HA LEU 17 poor 8 54 - 15 - 2.2/10284=4, 5.6/8045=2...(7) HE3 TRP 48 - HA GLN 27 lone 8 97 - 8 - 9011/3.9=2, 4.2/9001=1 HE3 TRP 48 - HA LEU 17 lone 4 51 - 8 - 11078/3.6=1, 5614/3.0=1 HE22 GLN 86 - HA GLN 27 lone 4 97 - 4 - H PHE 99 - HA LEU 17 lone 2 56 - 4 - 6.5/10772=1 HH2 TRP 42 - HA GLN 27 lone 2 94 - 2 - HE22 GLN 86 - HA LEU 17 lone 2 51 - 3 - HH2 TRP 60 - HA LEU 17 lone 2 56 - 3 - HZ PHE 79 - HA LEU 17 lone 1 54 - 3 - HZ3 TRP 60 - HA LEU 17 lone 1 28 - 4 - HH2 TRP 42 - HA LEU 17 lone 1 48 - 2 - Peak 10327 from cnoeabs.peaks (1.10, 2.07, 33.17 ppm; 4.56 A): 4 out of 7 assignments used, quality = 0.89: QG2 THR 8 + HG2 GLN 27 OK 77 97 - 80 - 8032=27, 8026/3.5=21...(13) HB2 LEU 51 + HG2 GLN 27 OK 26 100 - 26 - 10325/3.5=6, 8168/3.5=6...(9) HG LEU 51 + HG2 GLN 27 OK 25 98 - 25 - 10325/3.5=6, 8168/3.5=6...(8) HB VAL 14 + HG2 GLN 27 OK 15 85 - 17 - 8168/3.5=4, 10325/3.5=4...(7) HD3 LYS 98 - HG2 GLN 27 poor 10 96 - 10 - 8168/3.5=2, 10325/3.5=2 HG3 ARG 66 - HG2 GLN 27 lone 6 70 - 9 - 8168/3.5=1, 10325/3.5=1 QG2 THR 5 - HG2 GLN 27 lone 3 65 - 4 - Peak 10329 from cnoeabs.peaks (3.94, 0.68, 12.63 ppm; 4.88 A): 2 out of 6 assignments used, quality = 0.96: HB THR 33 + QD1 ILE 28 OK 91 99 - 91 - 9103=31, 2.1/9104=26...(19) HA LEU 70 + QD1 ILE 28 OK 55 99 - 56 - 10331/4.1=8, 3.0/790=6...(22) HB THR 33 - QD1 ILE 90 OK 27 62 - 43 - 9103=12, 3.0/11005=9...(13) HA LEU 70 - QD1 ILE 90 OK 24 62 - 38 - 2197/2.1=4, 2215/3.2=3...(17) HA3 GLY 30 - QD1 ILE 28 OK 15 91 - 17 - 8204/4.1=4, 9092/3.2=4...(6) HA3 GLY 30 - QD1 ILE 90 lone 4 53 - 7 - Peak 10330 from cnoeabs.peaks (3.65, 4.25, 61.29 ppm; 4.63 A): 2 out of 16 assignments used, quality = 0.96: HB2 SER 9 + HA ILE 28 OK 81 100 - 81 - 8171/3.0=14, ~8171=10...(23) HB3 SER 9 + HA ILE 28 OK 81 100 - 81 - 8171/3.0=14, ~8171=10...(23) HB3 SER 34 - HA ILE 28 OK 41 100 - 41 - 4.0/8220=12...(14) HA GLU 63 - HA ILE 28 OK 27 81 - 33 - 10457/3.0=6, 8171/3.0=4...(9) HA2 GLY 30 - HA ILE 28 OK 16 71 - 23 - 1.8/8204=6, 2.9/6380=5...(6) HB3 PHE 79 - HA ILE 28 OK 13 91 - 14 - 8171/3.0=2, 9051/3.9=2...(8) HD3 PRO 100 - HA ILE 28 OK 12 92 - 13 - 9049/3.0=2, 3.0/8172=2 HB3 SER 34 - HA VAL 102 OK 12 80 - 15 - 4.0/8220=3, 10350/804=2...(7) HA2 GLY 30 - HA VAL 102 poor 10 51 - 19 - 1.8/8204=4, 8205=4...(5) HD3 PRO 100 - HA VAL 102 poor 9 70 - 13 - ~7272=4, ~7273=3...(4) HB2 SER 9 - HA VAL 102 lone 7 81 - 9 - HB3 SER 9 - HA VAL 102 lone 7 81 - 9 - HA GLU 63 - HA VAL 102 lone 6 59 - 10 - ~2856=1, ~7273=1 HA2 GLY 97 - HA ILE 28 lone 5 92 - 5 - HB3 PHE 79 - HA VAL 102 lone 3 68 - 4 - HA2 GLY 97 - HA VAL 102 lone 2 70 - 3 - Peak 10331 from cnoeabs.peaks (3.94, 4.25, 61.29 ppm; 4.42 A): 3 out of 6 assignments used, quality = 0.94: HB THR 33 + HA ILE 28 OK 84 100 - 84 - 3.0/10709=24...(15) HA LEU 70 + HA ILE 28 OK 49 100 - 50 - 9067/3.6=10, 10329/4.1=6...(17) HA3 GLY 30 + HA ILE 28 OK 23 85 - 27 - 8204=5, 1.8/8205=5...(7) HB THR 33 - HA VAL 102 OK 16 81 - 19 - 3.0/10709=4, 9111=4...(4) HA LEU 70 - HA VAL 102 OK 14 81 - 18 - 2202/3.5=3, ~6953=3, 3.0/750=2 HA3 GLY 30 - HA VAL 102 OK 12 63 - 19 - 1.8/8205=5, 8204=4...(5) Peak 10336 from cnoeabs.peaks (8.02, 0.78, 17.00 ppm; 4.88 A): 6 out of 12 assignments used, quality = 0.74: H GLY 32 + QG2 ILE 28 OK 42 98 - 43 - 10813/4.1=21, 3.6/9095=3...(10) H LYS 88 + QG2 ILE 23 OK 21 64 - 32 - 4.9/10076=7, 3.0/9036=3...(14) HD22 ASN 68 + QG2 ILE 28 OK 19 91 - 20 - 9079/4.1=6, 9773=3...(7) H GLY 32 + QG2 ILE 90 OK 14 97 - 15 - 3.6/9095=3, 6404/2.1=2 H GLY 32 + QG2 ILE 23 OK 11 87 - 13 - 8210/3.3=2, 8185/9092=2 H GLN 50 + QG2 ILE 28 OK 11 71 - 15 - 9079/4.1=3, 6581/3.2=3...(4) H LYS 88 - QG2 ILE 28 poor 9 77 - 12 - 4.9/10076=1, 3.0/9036=1 HD22 ASN 68 - QG2 ILE 90 lone 8 90 - 9 - 9773=1, 1.7/9772=1 HD22 ASN 68 - QG2 ILE 23 lone 8 78 - 10 - 9773=2, 1.7/9772=1...(4) H LYS 88 - QG2 ILE 90 lone 6 76 - 8 - 4.9/10076=1, 3.0/9036=1 H GLN 50 - QG2 ILE 23 lone 5 59 - 8 - H GLN 50 - QG2 ILE 90 lone 4 70 - 5 - Peak 10343 from cnoeabs.peaks (7.30, 0.69, 83.29 ppm; 3.45 A): 0 out of 0 assignments used, low quality = 0.00: Peak 10344 from cnoeabs.peaks (9.16, 0.72, 20.00 ppm; 5.04 A): 3 out of 3 assignments used, quality = 0.89: H GLN 27 + QG2 VAL 29 OK 76 94 - 81 - 2.9/9073=16, 4.9/8194=15...(19) H LEU 12 + QG2 VAL 29 OK 43 100 - 43 - 4.3/11210=11...(11) H TRP 16 + QG2 VAL 29 OK 20 96 - 21 - 8229/8187=2, 8228/8183=2...(8) Peak 10345 from cnoeabs.peaks (5.24, 1.81, 33.28 ppm; 4.62 A): 2 out of 2 assignments used, quality = 0.90: HA THR 33 + HB VAL 29 OK 86 99 - 87 - 8186/2.1=35, 8181/4.0=27...(17) HA PHE 104 + HB VAL 29 OK 31 100 - 31 - 8186/2.1=10, 8181/4.0=9...(5) Peak 10346 from cnoeabs.peaks (0.78, 5.25, 59.81 ppm; 3.77 A): 3 out of 12 assignments used, quality = 0.97: QG2 ILE 28 + HA THR 33 OK 85 100 - 86 - 8179=22, 4.1/8181=19...(19) QG1 VAL 29 + HA THR 33 OK 61 77 - 80 - 2.1/8186=28, 4.0/8181=19...(18) QD1 ILE 11 + HA THR 33 OK 47 96 - 50 - 11213=12, 2.1/933=8...(16) QG2 ILE 90 - HA THR 33 OK 26 100 - 26 - 8179=7, 3.2/8180=3...(7) QG2 VAL 69 - HA THR 33 OK 22 100 - 22 - 9799/3.0=6, 4.2/8226=5...(6) QG2 ILE 23 - HA THR 33 OK 16 91 - 17 - 3.3/11213=4, 8179=4, ~10837=1 QD1 ILE 23 - HA THR 33 OK 15 81 - 18 - 11213=5, 10837/3.0=2...(6) QD2 LEU 36 - HA THR 33 OK 14 99 - 14 - 9145/3.6=3, 8214/3.2=2 QD1 ILE 67 - HA THR 33 OK 10 93 - 11 - ~9105=1, 6369/8181=1 HG2 LYS 52 - HA THR 33 lone 9 99 - 9 - HB3 LEU 55 - HA THR 33 lone 8 98 - 8 - 8214/3.2=1 QD2 LEU 109 - HA THR 33 lone 5 81 - 6 - Peak 10350 from cnoeabs.peaks (0.72, 3.65, 64.80 ppm; 2.96 A): 2 out of 5 assignments used, quality = 0.85: QG2 VAL 29 + HB3 SER 34 OK 71 100 - 71 - 8188=18, 8187/1.8=17...(16) QG1 VAL 29 + HB3 SER 34 OK 49 79 - 62 - 8232/1.8=14, 2.1/8188=12...(13) QD1 ILE 23 - HB3 SER 34 lone 2 75 - 3 - QG2 VAL 21 - HB3 SER 34 lone 2 82 - 2 - QD2 LEU 109 - HB3 SER 34 lone 1 75 - 2 - Peak 10351 from cnoeabs.peaks (2.04, 0.79, 25.52 ppm; 4.50 A): 5 out of 6 assignments used, quality = 0.88: HG2 PRO 35 + QD2 LEU 36 OK 62 88 - 70 - 8254/2.1=17...(17) HG2 GLN 27 + QD2 LEU 36 OK 53 73 - 72 - 3.5/9147=18, 8254/2.1=16...(21) HG3 GLN 50 + QD2 LEU 36 OK 19 100 - 19 - 8254/2.1=4, 3.9/9162=2...(5) HB2 GLN 49 + QD2 LEU 36 OK 12 92 - 13 - 4.5/1056=4, 8254/2.1=3 QE MET 92 + QD2 LEU 36 OK 10 100 - 10 - 8254/2.1=3, 11277/9161=1 HB2 TYR 39 - QD2 LEU 36 lone 8 100 - 8 - 4.6/9209=2, 8254/2.1=2 Peak 10352 from cnoeabs.peaks (10.42, 1.15, 24.55 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.81: HE1 TRP 60 + QD1 LEU 36 OK 81 96 - 84 - 2.8/8239=24, 9598=20...(25) Peak 10353 from cnoeabs.peaks (7.12, 4.52, 58.40 ppm; 4.84 A): 2 out of 10 assignments used, quality = 0.65: QD PHE 40 + HA TYR 39 OK 55 99 - 55 - 4.5/1101=33, 10771=19...(9) HZ PHE 40 + HA TYR 39 OK 22 81 - 28 - 3.8/10771=12...(6) H LYS 98 - HA TYR 39 lone 6 99 - 6 - 6488/3.6=3 HD2 HIS 59 - HA TYR 39 lone 4 100 - 4 - 6488/3.6=2 HD1 TRP 16 - HA TYR 39 lone 2 63 - 3 - QD PHE 40 - HA SER 4 lone 1 41 - 3 - HZ PHE 40 - HA SER 4 lone 1 29 - 2 - H LYS 98 - HA SER 4 lone 0 40 - 1 - HD2 HIS 59 - HA SER 4 lone 0 42 - 1 - HD1 TRP 16 - HA SER 4 lone 0 21 - 1 - Peak 10354 from cnoeabs.peaks (8.82, 4.52, 58.40 ppm; 4.71 A): 1 out of 12 assignments used, quality = 0.67: H ILE 23 + HA TYR 39 OK 67 98 - 68 - 8895/3.6=33...(5) H GLU 63 - HA TYR 39 lone 8 92 - 8 - 8562/3.6=4, 3.7/9651=1 H ILE 90 - HA TYR 39 lone 6 79 - 7 - 8562/3.6=3, 7602=1 H LYS 13 - HA TYR 39 lone 6 65 - 9 - 8793/9199=6, 7.1/1098=1 H ALA 64 - HA TYR 39 lone 3 75 - 4 - H GLU 101 - HA TYR 39 lone 2 63 - 3 - H ILE 23 - HA SER 4 lone 1 39 - 2 - H ILE 90 - HA SER 4 lone 1 28 - 2 - H GLU 63 - HA SER 4 lone 1 35 - 2 - H GLU 101 - HA SER 4 lone 0 21 - 2 - H ALA 64 - HA SER 4 lone 0 26 - 2 - H LYS 13 - HA SER 4 lone 0 22 - 1 - Peak 10365 from cnoeabs.peaks (2.94, 2.68, 40.80 ppm; 2.40 A): 1 out of 39 assignments used, quality = 1.00: * HB3 ASP 82 + HB2 ASP 82 OK 100 100 - 100 - 1.8=100 HB3 PHE 104 - HB2 ASP 82 OK 20 100 - 20 - 10245=6, 1.8/10245=4...(5) HB2 PHE 104 - HB2 ASP 82 OK 20 100 - 20 - 10245=6, 1.8/10245=4...(5) HB3 ASP 82 - HB2 PHE 40 poor 10 88 - 11 - 10369=3, 3.0/10383=2 HB3 ASN 78 - HB2 ASP 82 lone 5 63 - 8 - 3.0/9989=2, 10382/3.0=1 HB2 ASN 71 - HB2 ASP 82 lone 2 100 - 2 - HB3 ASP 82 - HB3 ASP 65 lone 2 46 - 3 - HE2 LYS 52 - HB2 PHE 40 lone 1 87 - 2 - HE2 LYS 52 - HB2 ASP 82 lone 1 100 - 1 - HD3 ARG 66 - HB2 PHE 40 lone 1 53 - 3 - HB3 PHE 104 - HB2 PHE 40 lone 1 87 - 1 - HE2 LYS 52 - HB3 ASP 65 lone 1 45 - 2 - HB2 PHE 104 - HB2 PHE 40 lone 1 86 - 1 - HB2 TRP 60 - HB3 ASP 65 lone 1 34 - 3 - HE2 LYS 31 - HB2 PHE 40 lone 1 88 - 1 - HE3 LYS 31 - HB2 PHE 40 lone 1 88 - 1 - HD3 ARG 66 - HB3 ASP 65 lone 1 25 - 3 - 5.8/6857=2 HB2 ASN 71 - HB2 PHE 40 lone 1 87 - 1 - HE2 LYS 31 - HB2 ASP 82 lone 1 100 - 1 - HE3 LYS 31 - HB2 ASP 82 lone 1 100 - 1 - HB2 ASN 71 - HB3 ASP 65 lone 1 45 - 1 - HB2 TRP 60 - HB2 ASP 82 lone 1 85 - 1 - HD3 ARG 66 - HB2 ASP 82 lone 0 68 - 1 - HB3 ASN 78 - HB2 PHE 40 lone 0 49 - 1 - HB2 TRP 60 - HB2 PHE 40 lone 0 69 - 1 - HD2 ARG 44 - HB2 ASP 82 lone 0 81 - 0 - HD3 ARG 44 - HB2 ASP 82 lone 0 79 - 0 - HE3 LYS 31 - HB3 ASP 65 lone 0 46 - 1 - HE2 LYS 31 - HB3 ASP 65 lone 0 46 - 1 - HB3 HIS 111 - HB2 ASP 82 lone 0 99 - 0 - HB3 PHE 104 - HB3 ASP 65 lone 0 45 - 1 - HB2 PHE 104 - HB3 ASP 65 lone 0 45 - 1 - HD2 ARG 44 - HB2 PHE 40 lone 0 65 - 0 - HB3 HIS 111 - HB2 PHE 40 lone 0 86 - 0 - HD3 ARG 44 - HB2 PHE 40 lone 0 63 - 0 - HD2 ARG 44 - HB3 ASP 65 lone 0 31 - 1 - HD3 ARG 44 - HB3 ASP 65 lone 0 30 - 1 - HB3 ASN 78 - HB3 ASP 65 lone 0 23 - 0 - HB3 HIS 111 - HB3 ASP 65 lone 0 45 - 0 - Peak 10366 from cnoeabs.peaks (2.68, 2.68, 40.80 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HB2 ASP 82 + HB2 ASP 82 OK 100 100 - 100 HB2 PHE 40 + HB2 PHE 40 OK 80 80 - 100 HB3 ASP 65 - HB3 ASP 65 OK 33 33 - 100 Peak 10367 from cnoeabs.peaks (4.42, 2.68, 40.80 ppm; 3.06 A): 1 out of 18 assignments used, quality = 1.00: * HA ASP 82 + HB2 ASP 82 OK 100 100 - 100 - 3.0=100 HA ASP 82 - HB2 PHE 40 OK 14 88 - 16 - 10383=5, 3.0/10363=2...(5) HA ASN 78 - HB2 ASP 82 OK 11 65 - 17 - 9989=4, 10632/4.0=3...(6) HA VAL 21 - HB2 ASP 82 lone 5 77 - 6 - 10362/4.0=1 HA GLU 101 - HB2 ASP 82 lone 4 100 - 4 - 10362/4.0=1 HA VAL 21 - HB2 PHE 40 lone 3 61 - 5 - ~8118=2, ~8870=1 HA VAL 103 - HB2 ASP 82 lone 3 79 - 3 - HA ASP 82 - HB3 ASP 65 lone 3 46 - 6 - 10383=2, 10384/1.8=1 HA ASN 78 - HB2 PHE 40 lone 1 51 - 2 - HA GLU 101 - HB2 PHE 40 lone 1 87 - 1 - HA VAL 103 - HB2 PHE 40 lone 0 63 - 1 - HA2 GLY 32 - HB2 ASP 82 lone 0 68 - 1 - HA VAL 21 - HB3 ASP 65 lone 0 29 - 1 - HA GLU 101 - HB3 ASP 65 lone 0 45 - 1 - HA VAL 103 - HB3 ASP 65 lone 0 30 - 1 - HA2 GLY 32 - HB2 PHE 40 lone 0 53 - 0 - HA ASN 78 - HB3 ASP 65 lone 0 24 - 1 - HA2 GLY 32 - HB3 ASP 65 lone 0 25 - 1 - Peak 10368 from cnoeabs.peaks (4.42, 2.94, 40.80 ppm; 2.98 A): 1 out of 18 assignments used, quality = 0.98: * HA ASP 82 + HB3 ASP 82 OK 98 100 - 98 - 3.0=97, 3.0/10364=11...(6) HA ASP 82 - HB3 PHE 104 OK 32 94 - 34 - 10382=8, 10382/1.8=6...(12) HA ASP 82 - HB2 PHE 104 OK 32 94 - 34 - 10382=8, 10382/1.8=6...(12) HA VAL 103 - HB3 PHE 104 OK 26 70 - 37 - 8530/4.1=11, 10729/2.5=7...(12) HA VAL 103 - HB2 PHE 104 OK 26 69 - 37 - 8530/4.1=11, 10729/2.5=7...(12) HA ASN 78 - HB3 ASP 82 OK 10 65 - 16 - 9989/1.8=4, 10632/4.0=3...(6) HA VAL 21 - HB3 ASP 82 lone 5 77 - 6 - 10367/1.8=1, 10362/4.0=1 HA GLU 101 - HB3 ASP 82 lone 4 100 - 4 - 10362/4.0=1 HA VAL 103 - HB3 ASP 82 lone 3 79 - 4 - HA ASN 78 - HB3 PHE 104 lone 3 57 - 5 - HA ASN 78 - HB2 PHE 104 lone 3 56 - 5 - HA GLU 101 - HB3 PHE 104 lone 2 94 - 3 - HA GLU 101 - HB2 PHE 104 lone 2 93 - 3 - HA VAL 21 - HB3 PHE 104 lone 1 68 - 1 - HA VAL 21 - HB2 PHE 104 lone 1 67 - 1 - HA2 GLY 32 - HB3 ASP 82 lone 0 68 - 1 - HA2 GLY 32 - HB3 PHE 104 lone 0 59 - 0 - HA2 GLY 32 - HB2 PHE 104 lone 0 58 - 0 - Peak 10369 from cnoeabs.peaks (2.68, 2.94, 40.80 ppm; 2.41 A): 1 out of 18 assignments used, quality = 1.00: * HB2 ASP 82 + HB3 ASP 82 OK 100 100 - 100 - 1.8=100 HB2 ASP 82 - HB3 PHE 104 OK 18 94 - 20 - 10365=6, 10365/1.8=3...(5) HB2 ASP 82 - HB2 PHE 104 OK 18 94 - 20 - 10365=6, 10365/1.8=3...(5) HB2 PHE 40 - HB3 ASP 82 OK 10 96 - 11 - 10365=3, 10383/3.0=2 HE2 LYS 84 - HB3 ASP 82 lone 4 95 - 4 - HB2 ASN 87 - HB3 ASP 82 lone 4 98 - 4 - HB3 ASP 65 - HB3 ASP 82 lone 3 84 - 3 - HB3 PHE 10 - HB3 ASP 82 lone 2 93 - 2 - HB2 PHE 40 - HB3 PHE 104 lone 1 87 - 1 - HB2 PHE 40 - HB2 PHE 104 lone 1 86 - 1 - HB2 ASN 87 - HB3 PHE 104 lone 1 90 - 1 - HB2 ASN 87 - HB2 PHE 104 lone 1 89 - 1 - HE2 LYS 84 - HB3 PHE 104 lone 1 86 - 1 - HB3 PHE 10 - HB3 PHE 104 lone 1 84 - 1 - HE2 LYS 84 - HB2 PHE 104 lone 1 85 - 1 - HB3 PHE 10 - HB2 PHE 104 lone 1 83 - 1 - HB3 ASP 65 - HB3 PHE 104 lone 0 75 - 1 - HB3 ASP 65 - HB2 PHE 104 lone 0 74 - 1 - Peak 10370 from cnoeabs.peaks (4.72, 2.94, 40.80 ppm; 3.77 A): 6 out of 18 assignments used, quality = 0.68: HA PHE 79 + HB3 ASP 82 OK 25 93 - 27 - 10371/1.8=12...(7) HA TRP 16 + HB3 PHE 104 OK 19 91 - 21 - ~436=3, ~426=3...(7) HA TRP 16 + HB2 PHE 104 OK 19 90 - 21 - ~436=3, ~426=3...(7) HA TRP 16 + HB3 ASP 82 OK 15 99 - 15 - 10371/1.8=6, 10634/4.0=4...(4) HA PHE 79 + HB3 PHE 104 OK 12 84 - 15 - 2500/4.4=2, ~10867=2...(5) HA PHE 79 + HB2 PHE 104 OK 12 83 - 15 - 2500/4.4=2, ~10867=2...(5) HA HIS 7 - HB3 PHE 104 poor 6 53 - 10 - 3.0/3160=4, ~3160=2...(4) HA HIS 7 - HB2 PHE 104 poor 5 53 - 10 - 3.0/3160=3, ~3160=2...(4) HA LEU 36 - HB3 ASP 82 lone 5 100 - 5 - 10371/1.8=2, 10634/4.0=1 HA HIS 7 - HB3 ASP 82 lone 2 61 - 4 - 3.0/3160=1 HA LEU 12 - HB3 PHE 104 lone 2 57 - 4 - 200/4.4=3 HA LEU 12 - HB2 PHE 104 lone 2 56 - 4 - 200/4.4=3 HA LEU 36 - HB3 PHE 104 lone 1 93 - 1 - HA LEU 36 - HB2 PHE 104 lone 1 93 - 1 - HA ASN 108 - HB3 PHE 104 lone 1 64 - 1 - HA ASN 108 - HB2 PHE 104 lone 1 64 - 1 - HA LEU 12 - HB3 ASP 82 lone 1 65 - 1 - HA ASN 108 - HB3 ASP 82 lone 1 73 - 1 - Peak 10371 from cnoeabs.peaks (4.73, 2.68, 40.80 ppm; 3.78 A): 0 out of 9 assignments used, low quality = 0.44: HA PHE 79 - HB2 ASP 82 OK 23 100 - 24 - 10634/4.0=8, 10370/1.8=7...(7) HA LEU 36 - HB2 PHE 40 OK 17 77 - 22 - 1017/4.5=3, ~9155=2...(13) HA TRP 16 - HB2 ASP 82 OK 12 87 - 14 - 10634/4.0=4, 10370/1.8=4...(4) HA PHE 79 - HB2 PHE 40 lone 4 87 - 5 - HA LEU 36 - HB2 ASP 82 lone 4 93 - 4 - 10370/1.8=1, 10634/4.0=1 HA LEU 36 - HB3 ASP 65 lone 3 39 - 7 - 1024/4.6=4 HA TRP 16 - HB2 PHE 40 lone 2 70 - 3 - HA PHE 79 - HB3 ASP 65 lone 1 45 - 2 - HA TRP 16 - HB3 ASP 65 lone 0 35 - 1 - Peak 10372 from cnoeabs.peaks (7.66, 2.68, 40.80 ppm; 3.93 A): 3 out of 33 assignments used, quality = 0.55: H LYS 84 + HB2 ASP 82 OK 35 100 - 35 - 4.5/10374=12...(10) QD PHE 79 + HB2 ASP 82 OK 21 81 - 26 - 3.7/10371=9, 10360/4.0=5...(8) H LYS 84 + HB2 PHE 40 OK 12 88 - 14 - 4.5/10374=2, 4.9/10577=2 HE3 TRP 16 - HB2 ASP 82 poor 9 90 - 10 - 4.8/10371=3, 10360/4.0=2...(4) H GLU 94 - HB2 ASP 82 lone 9 98 - 9 - 7185/4.3=4, 10359/4.0=1 H LEU 51 - HB2 PHE 40 poor 9 49 - 17 - ~10756=5, 10748/2.5=4...(6) H GLU 54 - HB2 PHE 40 poor 7 74 - 10 - 9452/4.4=3, 9452/5.8=3 H VAL 69 - HB2 PHE 40 poor 7 69 - 11 - 4.0/8452=2, 10748/2.5=2...(4) H VAL 69 - HB3 ASP 65 poor 6 34 - 19 - 6920/3.0=5, 4.0/8452=4...(6) HE22 GLN 96 - HB2 ASP 82 lone 6 94 - 6 - 11264/3.0=2, 10560/4.3=1 QD PHE 79 - HB2 PHE 40 lone 6 65 - 9 - 3.7/10371=2, 10748/2.5=1 H GLU 54 - HB2 ASP 82 lone 6 91 - 6 - 6689/4.0=2, 10560/4.3=1 H VAL 69 - HB2 ASP 82 lone 4 85 - 5 - 10359/4.0=2 HE3 TRP 16 - HB2 PHE 40 lone 3 73 - 4 - H GLU 94 - HB2 PHE 40 lone 2 83 - 3 - H LYS 84 - HB3 ASP 65 lone 2 46 - 5 - H LEU 51 - HB2 ASP 82 lone 2 63 - 3 - HE22 GLN 96 - HB2 PHE 40 lone 2 78 - 2 - HD21 ASN 108 - HB2 ASP 82 lone 1 95 - 1 - HD21 ASN 20 - HB2 ASP 82 lone 1 87 - 2 - QD PHE 79 - HB3 ASP 65 lone 1 31 - 4 - HE21 GLN 19 - HB2 ASP 82 lone 1 82 - 1 - HD21 ASN 20 - HB3 ASP 65 lone 1 35 - 3 - H LEU 51 - HB3 ASP 65 lone 1 23 - 4 - H GLU 54 - HB3 ASP 65 lone 1 37 - 3 - HD21 ASN 108 - HB2 PHE 40 lone 1 79 - 1 - HD21 ASN 20 - HB2 PHE 40 lone 1 70 - 1 - H GLU 94 - HB3 ASP 65 lone 1 43 - 2 - HE3 TRP 16 - HB3 ASP 65 lone 1 36 - 2 - HE21 GLN 19 - HB2 PHE 40 lone 1 66 - 1 - HE22 GLN 96 - HB3 ASP 65 lone 1 39 - 1 - HE21 GLN 19 - HB3 ASP 65 lone 0 32 - 1 - HD21 ASN 108 - HB3 ASP 65 lone 0 40 - 1 - Peak 10373 from cnoeabs.peaks (7.27, 2.94, 40.80 ppm; 4.51 A): 9 out of 33 assignments used, quality = 0.76: HE22 GLN 86 + HB3 ASP 82 OK 26 100 - 26 - 10032/1.8=11, ~10033=8...(4) HZ PHE 79 + HB3 PHE 104 OK 20 85 - 24 - ~5723=5, ~5721=4...(8) HZ PHE 79 + HB2 PHE 104 OK 20 84 - 24 - ~5723=5, ~5721=4...(8) QE PHE 79 + HB3 PHE 104 OK 11 51 - 22 - 5723/2.5=5, ~10931=3...(8) QE PHE 79 + HB2 PHE 104 OK 11 51 - 22 - 5723/2.5=5, ~10931=3...(8) QE PHE 79 + HB3 ASP 82 OK 11 59 - 18 - 5.6/10370=4, ~10372=4...(5) HZ PHE 79 + HB3 ASP 82 OK 10 94 - 11 - 10379/1.8=3, 7.2/10370=2...(4) QD PHE 99 + HB3 PHE 104 OK 10 61 - 17 - 10845/5.8=7, ~10866=4...(4) QD PHE 99 + HB2 PHE 104 OK 10 60 - 17 - 10845/5.8=7, ~10866=4...(4) HH2 TRP 42 - HB3 ASP 82 lone 10 99 - 9 - 5605/4.3=2, 10379/1.8=2...(4) H PHE 99 - HB3 PHE 104 lone 8 92 - 9 - ~10866=4, 5675/4.4=3 H PHE 99 - HB2 PHE 104 lone 8 91 - 9 - ~10866=4, 5675/4.4=3 HE22 GLN 86 - HB3 PHE 104 lone 7 94 - 8 - 10031=2, 10031/1.8=2 HE22 GLN 86 - HB2 PHE 104 lone 7 93 - 8 - 10031=2, 10031/1.8=2 QE PHE 10 - HB3 ASP 82 lone 6 95 - 6 - 10379/1.8=1, 11139=1 HE3 TRP 60 - HB3 PHE 104 lone 5 63 - 9 - 4.2/1891=2, 4.9/1871=1 HE3 TRP 60 - HB2 PHE 104 lone 5 62 - 8 - 4.2/1891=2, 4.9/1871=1 QE PHE 10 - HB3 PHE 104 lone 5 86 - 6 - QE PHE 10 - HB2 PHE 104 lone 5 85 - 6 - HE3 TRP 48 - HB3 PHE 104 lone 5 94 - 5 - HE3 TRP 48 - HB3 ASP 82 lone 5 100 - 5 - 10379/1.8=1 HE3 TRP 48 - HB2 PHE 104 lone 5 93 - 5 - HH2 TRP 60 - HB3 PHE 104 lone 4 92 - 4 - HH2 TRP 60 - HB3 ASP 82 lone 4 99 - 4 - HH2 TRP 60 - HB2 PHE 104 lone 4 91 - 4 - HH2 TRP 42 - HB3 PHE 104 lone 4 92 - 4 - HH2 TRP 42 - HB2 PHE 104 lone 4 91 - 4 - HE3 TRP 80 - HB3 ASP 82 lone 3 70 - 5 - ~10386=1 HE3 TRP 60 - HB3 ASP 82 lone 3 71 - 4 - H PHE 99 - HB3 ASP 82 lone 2 99 - 2 - HE3 TRP 80 - HB3 PHE 104 lone 2 61 - 3 - HE3 TRP 80 - HB2 PHE 104 lone 2 60 - 3 - QD PHE 99 - HB3 ASP 82 lone 2 70 - 3 - Peak 10374 from cnoeabs.peaks (7.52, 2.68, 40.80 ppm; 3.53 A): 3 out of 15 assignments used, quality = 0.80: * H LEU 83 + HB2 ASP 82 OK 73 100 - 73 - 4.3=56, 10376/1.8=15...(9) H GLU 75 + HB2 ASP 82 OK 15 97 - 15 - 10361/4.0=4, 10376/1.8=3...(5) H LEU 83 + HB2 PHE 40 OK 13 87 - 15 - 3.6/10383=3, 10524=2...(6) HD22 ASN 87 - HB2 ASP 82 poor 9 77 - 12 - 7545=3, 1.7/7539=2...(6) H ALA 95 - HB2 ASP 82 lone 6 94 - 7 - 10361/4.0=2, 10388/3.0=1 HZ2 TRP 42 - HB2 ASP 82 lone 5 99 - 5 - 2.5/10379=1, 10376/1.8=1 H ALA 95 - HB2 PHE 40 lone 4 78 - 5 - ~10132=2, ~10756=1 H GLU 75 - HB2 PHE 40 lone 3 82 - 3 - H LEU 83 - HB3 ASP 65 lone 2 45 - 5 - HD22 ASN 87 - HB2 PHE 40 lone 2 61 - 3 - HZ2 TRP 42 - HB2 PHE 40 lone 1 85 - 1 - H GLU 75 - HB3 ASP 65 lone 1 42 - 2 - HZ2 TRP 42 - HB3 ASP 65 lone 0 44 - 1 - H ALA 95 - HB3 ASP 65 lone 0 39 - 1 - HD22 ASN 87 - HB3 ASP 65 lone 0 29 - 1 - Peak 10375 from cnoeabs.peaks (8.45, 2.68, 40.80 ppm; 3.08 A): 2 out of 21 assignments used, quality = 0.68: * H ASP 82 + HB2 ASP 82 OK 63 99 - 63 - 4.0=45, 10364/1.8=16...(5) H ASN 78 + HB2 ASP 82 OK 14 100 - 14 - 2.9/9989=5, 10390/3.0=3 H TRP 48 - HB2 PHE 40 poor 10 49 - 20 - 3.6/8307=10, 3.6/9292=5...(5) H ASP 82 - HB2 PHE 40 poor 9 85 - 10 - 10363=4, 3.0/10383=3...(4) H THR 74 - HB2 ASP 82 lone 6 88 - 7 - 7049/4.3=2, 10378/1.8=1...(4) H ALA 22 - HB2 ASP 82 lone 5 100 - 5 - 10390/3.0=2 H LEU 55 - HB2 PHE 40 lone 5 86 - 6 - 4.8/8915=1, 4.5/8284=1 H LEU 55 - HB2 ASP 82 lone 5 99 - 5 - H ASN 78 - HB2 PHE 40 lone 4 88 - 5 - 3.6/1127=2 H ALA 22 - HB2 PHE 40 lone 4 87 - 5 - 4.6/10882=1 H TRP 48 - HB2 ASP 82 lone 2 63 - 4 - 3.6/8307=2, 3.6/9292=1 H ASP 82 - HB3 ASP 65 lone 2 44 - 5 - 10363=2 H HIS 7 - HB2 ASP 82 lone 2 88 - 2 - H THR 74 - HB2 PHE 40 lone 1 72 - 2 - H LEU 55 - HB3 ASP 65 lone 1 45 - 3 - H TRP 48 - HB3 ASP 65 lone 1 23 - 4 - 3.6/8307=2 H ASN 78 - HB3 ASP 65 lone 1 46 - 2 - H ALA 22 - HB3 ASP 65 lone 1 45 - 2 - H HIS 7 - HB2 PHE 40 lone 0 72 - 1 - H THR 74 - HB3 ASP 65 lone 0 35 - 1 - H HIS 7 - HB3 ASP 65 lone 0 35 - 0 - Peak 10376 from cnoeabs.peaks (7.52, 2.94, 40.80 ppm; 3.68 A): 4 out of 18 assignments used, quality = 0.89: H LEU 83 + HB3 ASP 82 OK 81 100 - 81 - 4.3=63, 10374/1.8=21...(9) H LEU 83 + HB3 PHE 104 OK 17 94 - 19 - 3.6/10382=5, 4.6/10364=3...(6) H LEU 83 + HB2 PHE 104 OK 17 94 - 19 - 3.6/10382=5, 4.6/10364=3...(6) H GLU 75 + HB3 ASP 82 OK 16 99 - 17 - 10361/4.0=4, 10374/1.8=4...(5) HD22 ASN 87 - HB3 ASP 82 lone 7 82 - 9 - 7545/1.8=3, ~7539=2, 10388/3.0=1 H ALA 95 - HB3 ASP 82 lone 7 96 - 7 - 10361/4.0=2, 10374/1.8=2 HZ2 TRP 42 - HB3 ASP 82 lone 6 98 - 6 - 10374/1.8=2 H ALA 95 - HB3 PHE 104 lone 5 88 - 6 - ~11231=4 H ALA 95 - HB2 PHE 104 lone 5 87 - 6 - ~11231=4 H GLN 86 - HB3 ASP 82 lone 5 61 - 8 - 10388/3.0=4, 10361/4.0=1 H GLU 75 - HB3 PHE 104 lone 4 91 - 4 - H GLU 75 - HB2 PHE 104 lone 4 90 - 4 - HZ2 TRP 42 - HB3 PHE 104 lone 2 90 - 2 - HZ2 TRP 42 - HB2 PHE 104 lone 2 89 - 2 - H GLN 86 - HB2 PHE 104 lone 2 53 - 3 - H GLN 86 - HB3 PHE 104 lone 2 53 - 3 - HD22 ASN 87 - HB3 PHE 104 lone 1 73 - 2 - HD22 ASN 87 - HB2 PHE 104 lone 1 72 - 2 - Peak 10377 from cnoeabs.peaks (7.65, 2.94, 40.80 ppm; 4.25 A): 7 out of 30 assignments used, quality = 0.83: H LYS 84 + HB3 ASP 82 OK 35 99 - 36 - 4.5/10376=11...(7) HE22 GLN 96 + HB3 PHE 104 OK 27 92 - 29 - 10959/2.5=11, ~10964=5...(7) HE22 GLN 96 + HB2 PHE 104 OK 26 91 - 29 - 10959/2.5=11, ~10964=5...(7) QD PHE 79 + HB3 PHE 104 OK 20 55 - 36 - ~5723=4, ~5721=4...(15) QD PHE 79 + HB2 PHE 104 OK 19 55 - 36 - ~5723=4, ~5721=4...(15) QD PHE 79 + HB3 ASP 82 OK 18 63 - 28 - 3.7/10370=6, 10372/1.8=5...(12) H GLU 94 + HB3 ASP 82 OK 10 100 - 10 - 7185/4.3=4, 10372/1.8=2 HE3 TRP 16 - HB3 PHE 104 poor 10 66 - 15 - 4.2/11230=4, 11270/2.5=4...(4) H LYS 84 - HB3 PHE 104 poor 10 92 - 10 - 4.5/10376=2, 4.9/10247=1 HE3 TRP 16 - HB3 ASP 82 poor 10 75 - 13 - 4.8/10370=3, 10372/1.8=2...(5) H LYS 84 - HB2 PHE 104 poor 10 91 - 10 - 4.5/10376=2, 4.9/10247=1 HE3 TRP 16 - HB2 PHE 104 poor 10 66 - 15 - 11270/2.5=4, 4.2/11230=4...(4) HE22 GLN 96 - HB3 ASP 82 lone 8 99 - 8 - 11264/3.0=2, 10372/1.8=2 H GLU 54 - HB3 ASP 82 lone 7 98 - 7 - 6689/4.0=2, 10372/1.8=1 H GLU 94 - HB3 PHE 104 lone 6 94 - 6 - 11019/11026=2, 11267/2.5=1 H GLU 94 - HB2 PHE 104 lone 6 93 - 6 - 11019/11026=2, 11267/2.5=1 H VAL 69 - HB3 ASP 82 lone 4 70 - 6 - 10360/4.0=2, 10372/1.8=1 H GLU 54 - HB3 PHE 104 lone 3 90 - 3 - 11019/11026=1 H GLU 54 - HB2 PHE 104 lone 3 90 - 3 - 11019/11026=1 HD21 ASN 20 - HB3 PHE 104 lone 3 88 - 3 - HD21 ASN 20 - HB2 PHE 104 lone 3 87 - 3 - H VAL 69 - HB3 PHE 104 lone 3 61 - 4 - H VAL 69 - HB2 PHE 104 lone 3 60 - 4 - HE21 GLN 19 - HB3 ASP 82 lone 2 94 - 2 - HE21 GLN 19 - HB3 PHE 104 lone 2 85 - 2 - HE21 GLN 19 - HB2 PHE 104 lone 2 84 - 2 - HD21 ASN 20 - HB3 ASP 82 lone 2 96 - 2 - HD21 ASN 108 - HB3 ASP 82 lone 2 99 - 2 - HD21 ASN 108 - HB3 PHE 104 lone 1 93 - 2 - HD21 ASN 108 - HB2 PHE 104 lone 1 92 - 2 - Peak 10378 from cnoeabs.peaks (8.46, 2.94, 40.80 ppm; 3.03 A): 4 out of 18 assignments used, quality = 0.82: * H ASP 82 + HB3 ASP 82 OK 65 100 - 65 - 4.0=43, 10363/1.8=23...(4) H ASP 82 + HB3 PHE 104 OK 24 94 - 25 - 10364=8, 10364/1.8=6...(9) H ASP 82 + HB2 PHE 104 OK 23 93 - 25 - 10364=8, 10364/1.8=6...(9) H ASN 78 + HB3 ASP 82 OK 14 100 - 14 - 10375/1.8=3, 10390/3.0=3...(4) H THR 74 - HB3 ASP 82 lone 7 94 - 7 - 7049/4.3=2, 10375/1.8=2 H ALA 22 - HB3 ASP 82 lone 5 100 - 4 - 10390/3.0=2, 10375/1.8=1 H LEU 55 - HB3 ASP 82 lone 4 98 - 4 - 10375/1.8=1 H HIS 7 - HB3 PHE 104 lone 4 85 - 4 - 4.0/3160=2 H HIS 7 - HB2 PHE 104 lone 4 84 - 4 - 4.0/3160=2 H ASN 78 - HB2 PHE 104 lone 3 93 - 3 - H ASN 78 - HB3 PHE 104 lone 3 94 - 3 - H HIS 7 - HB3 ASP 82 lone 3 94 - 3 - H LEU 55 - HB3 PHE 104 lone 1 90 - 2 - H LEU 55 - HB2 PHE 104 lone 1 89 - 2 - H ALA 22 - HB3 PHE 104 lone 1 94 - 1 - H ALA 22 - HB2 PHE 104 lone 1 94 - 1 - H THR 74 - HB3 PHE 104 lone 1 85 - 2 - H THR 74 - HB2 PHE 104 lone 1 84 - 2 - Peak 10379 from cnoeabs.peaks (7.26, 2.68, 40.80 ppm; 4.21 A): 4 out of 30 assignments used, quality = 0.55: HE22 GLN 86 + HB2 ASP 82 OK 25 99 - 26 - 10032=10, 1.7/10033=9...(4) QE PHE 10 + HB2 PHE 40 OK 22 83 - 27 - 2.2/5510=5, ~10284=4...(9) QE PHE 10 + HB3 ASP 65 OK 14 42 - 33 - ~10466=6, ~10728=5...(11) HZ PHE 79 + HB2 ASP 82 OK 11 97 - 12 - 3.8/10372=4, 7.2/10371=3...(4) H PHE 99 - HB2 PHE 40 poor 10 87 - 12 - 7881/2.5=6, 7881/5.8=2 HH2 TRP 42 - HB2 ASP 82 lone 8 98 - 8 - 5605/4.3=2, 2.5/10374=2 HE3 TRP 48 - HB2 PHE 40 lone 7 85 - 9 - 8654/1.8=4, 4.2/1127=2 HE22 GLN 86 - HB2 PHE 40 lone 6 85 - 6 - 10032=2, 1.7/10033=2 QE PHE 10 - HB2 ASP 82 lone 4 98 - 4 - QD PHE 99 - HB2 PHE 40 lone 4 48 - 9 - ~5559=2, ~5559=2...(4) HE3 TRP 48 - HB2 ASP 82 lone 4 99 - 4 - HH2 TRP 60 - HB2 ASP 82 lone 3 100 - 3 - HZ PHE 79 - HB2 PHE 40 lone 3 82 - 4 - 3.8/10372=1 HH2 TRP 60 - HB2 PHE 40 lone 3 87 - 3 - HE3 TRP 80 - HB2 ASP 82 lone 3 61 - 4 - H PHE 99 - HB2 ASP 82 lone 2 100 - 2 - HH2 TRP 60 - HB3 ASP 65 lone 2 45 - 5 - 8383/8373=1 H PHE 99 - HB3 ASP 65 lone 2 45 - 4 - QD PHE 99 - HB3 ASP 65 lone 2 22 - 8 - 10845/4.0=1, ~10466=1 HE3 TRP 60 - HB2 ASP 82 lone 2 63 - 3 - HH2 TRP 42 - HB2 PHE 40 lone 2 83 - 2 - QD PHE 99 - HB2 ASP 82 lone 1 61 - 2 - HE3 TRP 48 - HB3 ASP 65 lone 1 44 - 3 - HZ PHE 79 - HB3 ASP 65 lone 1 42 - 3 - HE22 GLN 86 - HB3 ASP 65 lone 1 44 - 2 - HE3 TRP 60 - HB3 ASP 65 lone 1 23 - 4 - 5.4/6847=2, 6784/4.0=1 HE3 TRP 60 - HB2 PHE 40 lone 1 49 - 2 - HH2 TRP 42 - HB3 ASP 65 lone 1 42 - 2 - HE3 TRP 80 - HB2 PHE 40 lone 1 48 - 1 - HE3 TRP 80 - HB3 ASP 65 lone 0 22 - 2 - Peak 10380 from cnoeabs.peaks (4.42, 4.42, 57.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 82 + HA ASP 82 OK 100 100 - 100 Peak 10381 from cnoeabs.peaks (3.16, 4.42, 57.20 ppm; 3.58 A): 0 out of 8 assignments used, low quality = 0.37: HB3 ASN 85 - HA ASP 82 OK 37 82 - 45 - 3.5/10389=18...(7) HB2 TRP 16 - HA ASP 82 lone 8 87 - 10 - ~10634=2, ~10371=2...(5) HA LYS 52 - HA ASP 82 lone 3 100 - 3 - 1501/3.0=1 HB2 TRP 42 - HA ASP 82 lone 3 99 - 3 - HB3 TRP 42 - HA ASP 82 lone 3 99 - 3 - HB3 ASP 46 - HA ASP 82 lone 2 100 - 2 - HB2 HIS 59 - HA ASP 82 lone 1 92 - 1 - HB3 HIS 59 - HA ASP 82 lone 1 90 - 1 - Peak 10382 from cnoeabs.peaks (2.94, 4.42, 57.20 ppm; 2.89 A): 2 out of 13 assignments used, quality = 0.94: * HB3 ASP 82 + HA ASP 82 OK 92 100 - 92 - 3.0=89, 10364/3.0=10...(6) HB3 PHE 104 + HA ASP 82 OK 30 100 - 30 - 10368=6, 1.8/10368=4...(11) HB2 PHE 104 - HA ASP 82 OK 29 100 - 30 - 10368=6, 1.8/10368=4...(11) HB3 ASN 78 - HA ASP 82 OK 12 63 - 20 - 4.1/10390=2, 10364/3.0=2...(7) HB2 ASN 71 - HA ASP 82 lone 3 100 - 3 - HE2 LYS 52 - HA ASP 82 lone 2 100 - 2 - HB2 TRP 60 - HA ASP 82 lone 1 85 - 1 - HD3 ARG 66 - HA ASP 82 lone 1 68 - 1 - HE3 LYS 31 - HA ASP 82 lone 1 100 - 1 - HE2 LYS 31 - HA ASP 82 lone 1 100 - 1 - HD2 ARG 44 - HA ASP 82 lone 1 81 - 1 - HD3 ARG 44 - HA ASP 82 lone 1 79 - 1 - HB3 HIS 111 - HA ASP 82 lone 0 99 - 0 - Peak 10383 from cnoeabs.peaks (2.68, 4.42, 57.20 ppm; 3.10 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ASP 82 + HA ASP 82 OK 100 100 - 100 - 3.0=100 HB2 PHE 40 - HA ASP 82 OK 15 92 - 16 - 10367=5, 10363/3.0=2...(6) HE2 LYS 84 - HA ASP 82 lone 6 98 - 6 - 10524/3.6=2, 10363/3.0=1 HB2 ASN 87 - HA ASP 82 lone 5 99 - 5 - HB3 ASP 65 - HA ASP 82 lone 4 77 - 5 - 1.8/10384=1 HB3 PHE 10 - HA ASP 82 lone 2 88 - 3 - Peak 10384 from cnoeabs.peaks (2.48, 4.42, 57.20 ppm; 4.54 A): 2 out of 10 assignments used, quality = 0.49: HG3 GLN 81 + HA ASP 82 OK 37 91 - 41 - 10629/3.0=11, ~10393=8...(11) HG3 GLN 86 + HA ASP 82 OK 19 79 - 25 - 10629/3.0=6, 5.0/10388=4...(8) HE3 LYS 13 - HA ASP 82 lone 9 99 - 9 - 10629/3.0=4, 10654/4.8=3 HB2 ASP 65 - HA ASP 82 lone 8 92 - 8 - 1.8/10383=2, ~10363=1 HB2 ASP 53 - HA ASP 82 lone 5 100 - 5 - 10629/3.0=2 HB3 TYR 39 - HA ASP 82 lone 3 71 - 5 - 10629/3.0=2 HB3 ASN 20 - HA ASP 82 lone 2 81 - 3 - 4.4/6265=2 HG3 GLN 49 - HA ASP 82 lone 2 85 - 2 - HE3 LYS 98 - HA ASP 82 lone 1 77 - 2 - HE2 LYS 98 - HA ASP 82 lone 1 71 - 2 - Peak 10385 from cnoeabs.peaks (2.94, 2.94, 40.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ASP 82 + HB3 ASP 82 OK 100 100 - 100 HB3 PHE 104 + HB3 PHE 104 OK 94 94 - 100 HB2 PHE 104 + HB2 PHE 104 OK 92 92 - 100 Peak 10386 from cnoeabs.peaks (7.20, 4.42, 57.20 ppm; 4.31 A): 2 out of 6 assignments used, quality = 0.79: * HD21 ASN 85 + HA ASP 82 OK 71 96 - 74 - 1.7/10389=35, 10014=33...(8) QD PHE 104 + HA ASP 82 OK 27 88 - 31 - 2.5/10382=8, 2.5/10382=8...(9) HZ3 TRP 80 - HA ASP 82 lone 7 91 - 8 - 10897/4.8=4 HZ3 TRP 60 - HA ASP 82 lone 4 85 - 5 - 11085/4.8=2 HD1 TRP 60 - HA ASP 82 lone 3 100 - 3 - HE21 GLN 27 - HA ASP 82 lone 2 91 - 2 - Peak 10388 from cnoeabs.peaks (7.53, 4.42, 57.20 ppm; 4.05 A): 1 out of 8 assignments used, quality = 1.00: H LEU 83 + HA ASP 82 OK 100 100 - 100 - 3.6=100 H GLN 86 - HA ASP 82 OK 29 79 - 37 - 4.6/10391=18...(4) H GLU 75 - HA ASP 82 OK 21 100 - 21 - 10361/3.0=7, 10374/3.0=4...(7) HD21 ASN 78 - HA ASP 82 OK 15 71 - 21 - 7122/3.0=3, 5.6/10390=3...(9) H ALA 95 - HA ASP 82 OK 12 100 - 12 - 10361/3.0=3, 4.6/10389=2...(5) HD22 ASN 87 - HA ASP 82 lone 9 94 - 10 - 7545/3.0=3, ~7539=1...(5) HZ2 TRP 42 - HA ASP 82 lone 6 90 - 7 - 10374/3.0=1, 10361/3.0=1 H GLN 49 - HA ASP 82 lone 1 59 - 2 - Peak 10389 from cnoeabs.peaks (7.96, 4.42, 57.20 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.59: * HD22 ASN 85 + HA ASP 82 OK 59 95 - 62 - 10015=30, 1.7/10014=21...(8) H GLN 96 - HA ASP 82 lone 7 99 - 7 - 7203/3.6=3, 4.6/10388=1 H VAL 76 - HA ASP 82 lone 7 96 - 8 - 7072/3.6=4, 4.6/10388=2 HD22 ASN 68 - HA ASP 82 lone 1 65 - 1 - Peak 10390 from cnoeabs.peaks (8.46, 4.42, 57.20 ppm; 3.41 A): 1 out of 6 assignments used, quality = 1.00: * H ASP 82 + HA ASP 82 OK 100 100 - 100 - 3.0=100 H ASN 78 - HA ASP 82 OK 25 100 - 25 - 10375/3.0=3, ~10632=3...(12) H ALA 22 - HA ASP 82 OK 12 100 - 12 - 6272=2, 10375/3.0=1, 4.3/584=1 H THR 74 - HA ASP 82 lone 9 94 - 10 - 7049/3.6=4, 4.6/10388=1...(4) H LEU 55 - HA ASP 82 lone 6 98 - 6 - 10375/3.0=1 H HIS 7 - HA ASP 82 lone 2 94 - 2 - Peak 10391 from cnoeabs.peaks (8.76, 4.42, 57.20 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.45: * H ASN 85 + HA ASP 82 OK 45 98 - 46 - 4.0/10381=19...(7) H ALA 45 - HA ASP 82 lone 2 91 - 2 - H ILE 90 - HA ASP 82 lone 1 71 - 1 - Peak 10395 from cnoeabs.peaks (4.59, 7.07, 130.15 ppm; 4.44 A): 7 out of 14 assignments used, quality = 0.91: HB THR 37 + QE PHE 40 OK 72 100 - 73 - 9173=19, 9173/2.2=17...(13) HA ILE 11 + QE PHE 40 OK 30 95 - 32 - 10760/2.2=5, 10881/2.2=5...(9) HA PHE 41 + QE PHE 40 OK 20 80 - 25 - ~6497=15, 10881/2.2=5 HA THR 8 + QE PHE 40 OK 19 99 - 19 - 3.2/8025=4, 10760/2.2=3...(6) HA ASN 71 + QE PHE 99 OK 13 79 - 16 - 3.6/7002=4, ~10156=3...(4) HA ASN 71 + QE PHE 40 OK 12 99 - 12 - 3.6/7002=2, 10760/2.2=2 HB THR 37 + QE PHE 99 OK 11 80 - 14 - 2.1/8265=3, 4.3/10881=3, 9173=2 HA ASP 65 - QE PHE 40 poor 9 59 - 16 - ~5556=3, ~5556=3...(5) HA THR 8 - QE PHE 99 poor 9 80 - 11 - 3.2/8025=4, ~8023=2, 3.0/8694=2 HA ILE 11 - QE PHE 99 lone 7 74 - 9 - 3.0/6084=3 HA PHE 41 - QE PHE 99 lone 6 59 - 10 - 1143/4.5=2, ~10157=2...(4) HA ASP 65 - QE PHE 99 lone 4 42 - 9 - ~10845=2, ~11106=1 HA ASP 18 - QE PHE 40 lone 3 73 - 4 - HA ASP 18 - QE PHE 99 lone 1 53 - 2 - Peak 10396 from cnoeabs.peaks (3.46, 7.07, 130.15 ppm; 4.30 A): 5 out of 12 assignments used, quality = 0.93: HA LEU 51 + QE PHE 40 OK 63 100 - 63 - 10756/2.2=11, 8325=9...(16) HB2 SER 38 + QE PHE 40 OK 56 88 - 64 - 8271=16, 1.8/8272=16...(13) HA LEU 51 + QE PHE 99 OK 27 81 - 33 - ~10846=4, 10732/2.2=4...(14) HA ARG 66 + QE PHE 40 OK 22 99 - 23 - 10756/2.2=5, 10763/2.2=2...(6) HA ALA 95 + QE PHE 40 OK 22 99 - 22 - 10132/2.2=6, 10132/2.2=5...(4) HA GLN 49 - QE PHE 99 OK 19 78 - 24 - 9354/2.2=4, 8316/2.2=3...(13) HA ALA 95 - QE PHE 99 OK 19 79 - 24 - ~10856=7, 8521/2.2=7...(4) HB3 TRP 80 - QE PHE 99 OK 18 80 - 22 - 10732/2.2=4, ~11109=3...(7) HA GLN 49 - QE PHE 40 OK 17 99 - 17 - 10756/2.2=4, 10763/2.2=2, 8325=2 HB2 SER 38 - QE PHE 99 OK 13 66 - 20 - 1.8/8272=5, 8271=5...(6) HB3 TRP 80 - QE PHE 40 lone 10 99 - 10 - 2538/4.4=2, 10756/2.2=2 HA ARG 66 - QE PHE 99 poor 9 80 - 11 - 10732/2.2=1 Peak 10397 from cnoeabs.peaks (2.34, 7.07, 130.15 ppm; 4.64 A): 10 out of 16 assignments used, quality = 0.95: HG2 GLU 54 + QE PHE 40 OK 72 99 - 73 - 1.8/8337=16...(16) HB3 LEU 17 + QE PHE 99 OK 25 66 - 38 - 8541/2.2=7, ~10299=3...(17) HB2 PRO 100 + QE PHE 99 OK 21 56 - 38 - 8583/4.5=8, ~10170=7...(11) HB3 LEU 17 + QE PHE 40 OK 21 88 - 24 - 10764/2.2=4, 3.0/10772=3...(10) HG2 GLU 54 + QE PHE 99 OK 18 80 - 23 - 1.8/8337=3, 8338=3...(9) HB2 GLU 101 + QE PHE 40 OK 15 96 - 15 - 10764/2.2=3, ~10103=1...(7) HG2 GLU 75 + QE PHE 40 OK 15 69 - 21 - 10764/2.2=5, 1.8/9945=3...(7) HG2 GLU 75 + QE PHE 99 OK 12 50 - 25 - 1.8/9945=5, 9946=3...(10) HB2 GLU 101 + QE PHE 99 OK 12 75 - 16 - 10194/2.2=3, ~10708=2...(7) HB2 GLN 81 + QE PHE 99 OK 11 73 - 15 - ~10659=2, ~10642=2...(5) HB3 ASP 26 - QE PHE 40 lone 8 97 - 8 - 10891/2.2=1 HB2 ASP 26 - QE PHE 40 lone 8 93 - 8 - 10891/2.2=1 HB2 GLN 81 - QE PHE 40 lone 6 95 - 6 - HB2 PRO 100 - QE PHE 40 lone 4 77 - 5 - HB3 ASP 26 - QE PHE 99 lone 2 76 - 3 - HB2 ASP 26 - QE PHE 99 lone 2 71 - 3 - Peak 10398 from cnoeabs.peaks (2.26, 7.07, 130.15 ppm; 4.59 A): 5 out of 32 assignments used, quality = 0.94: HG3 GLU 54 + QE PHE 40 OK 75 100 - 76 - 8337=17, 8337/2.2=16...(16) HG3 GLU 94 + QE PHE 40 OK 30 98 - 31 - 10103/2.2=7, ~10766=5...(8) HB3 GLN 72 + QE PHE 99 OK 29 76 - 39 - 3.0/2319=4, 3.0/2278=4...(15) HB3 GLN 72 + QE PHE 40 OK 29 97 - 30 - 3.0/2319=3, 3.0/2310=3...(15) HB2 GLU 75 + QE PHE 99 OK 27 80 - 34 - 3.0/9945=4, 10781/2.2=4...(12) HB3 GLU 75 - QE PHE 99 OK 27 80 - 34 - 3.0/9945=4, 10781/2.2=4...(12) HB2 GLU 75 - QE PHE 40 OK 25 100 - 25 - 10765/2.2=3, ~10764=3...(10) HB3 GLU 75 - QE PHE 40 OK 25 99 - 25 - 10765/2.2=3, ~10764=3...(10) HG2 GLN 72 - QE PHE 40 OK 22 77 - 28 - 1.8/2319=4, 2310=3...(13) HG2 GLN 72 - QE PHE 99 OK 20 56 - 36 - 1.8/2319=5, ~2318=4...(15) HG3 GLU 54 - QE PHE 99 OK 19 81 - 23 - 8337=4, 1.8/10397=3...(8) HG2 GLN 96 - QE PHE 99 OK 19 81 - 23 - ~10730=4, ~10965=3...(9) HB3 GLN 49 - QE PHE 99 OK 17 76 - 22 - 9359/2.2=4, 3.0/10396=2...(10) HG2 GLU 101 - QE PHE 40 OK 17 94 - 18 - 10765/2.2=2, ~10764=2...(8) HG3 GLU 101 - QE PHE 40 OK 17 93 - 18 - 10765/2.2=2, ~10764=2...(8) HB2 GLN 19 - QE PHE 99 OK 14 81 - 18 - ~531=4, ~513=3...(7) HG2 GLU 101 - QE PHE 99 OK 14 72 - 19 - 10708/2.2=3, 10729/2.2=3...(8) HG3 GLU 101 - QE PHE 99 OK 14 71 - 19 - 10708/2.2=3, 10729/2.2=3...(8) HB3 GLN 49 - QE PHE 40 OK 12 97 - 12 - ~10756=2, 3.0/10396=2...(4) HG2 GLN 49 - QE PHE 99 poor 9 50 - 18 - ~9359=2, 4.0/10396=2...(10) HB2 GLN 86 - QE PHE 99 poor 9 81 - 11 - 10729/2.2=1, 10781/2.2=1 HG2 GLN 86 - QE PHE 99 poor 8 68 - 11 - 10729/2.2=1, 10781/2.2=1 HG2 GLN 96 - QE PHE 40 lone 7 100 - 7 - HG3 GLU 94 - QE PHE 99 lone 7 78 - 9 - 1.8/10885=1, 10729/2.2=1 HG2 GLN 89 - QE PHE 99 lone 6 72 - 8 - ~10730=1 HG2 GLN 49 - QE PHE 40 lone 4 69 - 6 - 4.0/10396=2, ~10765=1 HG3 GLN 89 - QE PHE 99 lone 4 59 - 6 - HB2 GLN 86 - QE PHE 40 lone 3 100 - 3 - HG2 GLN 89 - QE PHE 40 lone 3 94 - 3 - HB2 GLN 19 - QE PHE 40 lone 3 100 - 3 - HG2 GLN 86 - QE PHE 40 lone 3 90 - 3 - HG3 GLN 89 - QE PHE 40 lone 2 80 - 3 - Peak 10399 from cnoeabs.peaks (1.10, 7.07, 130.15 ppm; 5.11 A): 4 out of 14 assignments used, quality = 0.99: HB2 LEU 51 + QE PHE 40 OK 80 100 - 80 - 10417/2.2=14...(23) HG LEU 51 + QE PHE 40 OK 77 100 - 77 - 9219/2.2=12, ~10759=10...(20) HD3 LYS 98 + QE PHE 99 OK 60 79 - 75 - 10148/2.2=13, ~10731=10...(24) HD3 LYS 98 + QE PHE 40 OK 57 99 - 58 - 9219/2.2=9, 3.0/10769=7...(15) HB2 LEU 51 - QE PHE 99 OK 32 81 - 40 - ~10732=4, 3.0/10396=4...(17) HB VAL 14 - QE PHE 99 OK 28 72 - 40 - 3.0/10870=15, ~8817=7...(9) QG2 THR 8 - QE PHE 40 OK 28 90 - 30 - 8025=6, 9219/2.2=4...(8) HG LEU 51 - QE PHE 99 OK 24 80 - 30 - ~10915=4, 4.3/10396=3...(11) HB VAL 14 - QE PHE 40 OK 24 94 - 25 - 3.0/10870=11, ~10759=3...(6) HG3 ARG 66 - QE PHE 40 OK 17 82 - 21 - ~9218=3, 3.8/10396=3...(6) QG2 THR 8 - QE PHE 99 OK 16 68 - 23 - 8025=5, 8023/2.2=5...(6) HG3 ARG 66 - QE PHE 99 poor 8 60 - 14 - ~10731=4, 10148/2.2=1...(4) QG2 THR 5 - QE PHE 40 lone 1 79 - 2 - QG2 THR 5 - QE PHE 99 lone 1 57 - 2 - Peak 10400 from cnoeabs.peaks (0.99, 7.07, 130.15 ppm; 4.07 A): 6 out of 14 assignments used, quality = 0.90: QG2 THR 37 + QE PHE 40 OK 67 99 - 68 - 8265=18, 2.1/9173=16...(14) QG1 VAL 25 + QE PHE 40 OK 40 98 - 41 - 8968=7, 10767/2.2=5...(14) QG1 VAL 25 + QE PHE 99 OK 26 77 - 33 - 8968=6, 678/4.5=4...(10) QG2 THR 37 + QE PHE 99 OK 13 78 - 17 - 8265=3, 4.0/10881=3...(4) QG1 VAL 14 + QE PHE 40 OK 11 59 - 18 - 3.2/10870=6, ~10759=2...(8) QG1 VAL 14 + QE PHE 99 OK 11 42 - 26 - 3.2/10870=8, ~8817=5...(8) HG13 ILE 28 - QE PHE 40 poor 9 71 - 13 - 9043/5.6=3, 4.8/9030=2, ~10752=1 QG2 THR 74 - QE PHE 40 lone 6 85 - 7 - HB2 LEU 15 - QE PHE 99 poor 6 56 - 11 - ~10915=1, ~8823=1, ~8102=1 QG2 THR 33 - QE PHE 40 lone 6 77 - 8 - 10767/2.2=1, 10883/2.2=1 HG13 ILE 28 - QE PHE 99 poor 6 51 - 12 - ~10914=2, ~10685=2...(4) HB2 LEU 15 - QE PHE 40 lone 6 77 - 7 - QG2 THR 74 - QE PHE 99 lone 5 63 - 8 - 3.2/9922=1 QG2 THR 33 - QE PHE 99 lone 2 56 - 3 - Peak 10401 from cnoeabs.peaks (1.43, 5.03, 56.49 ppm; 4.35 A): 5 out of 9 assignments used, quality = 0.94: QB ALA 47 + HA PHE 40 OK 79 100 - 79 - 8307/3.0=22, 9285/3.0=22...(14) HG13 ILE 11 + HA PHE 40 OK 43 100 - 43 - 9214/3.0=8, 9216/3.0=6...(14) HB2 LEU 36 + HA PHE 40 OK 30 71 - 42 - 1.8/9155=8, 3.1/9158=5...(13) HB ILE 77 + HA PHE 40 OK 22 65 - 34 - 3.0/1119=7, 2431/3.0=4...(12) HG LEU 70 + HA PHE 40 OK 11 100 - 11 - 9214/3.0=2, 10753/3.7=2...(5) HB3 LYS 52 - HA PHE 40 poor 9 77 - 12 - 9214/3.0=2, 9211/3.0=2...(5) HG2 LYS 31 - HA PHE 40 lone 8 100 - 8 - 9214/3.0=1, 9211/3.0=1...(4) HB2 LYS 88 - HA PHE 40 lone 6 70 - 9 - 9214/3.0=2, 9211/3.0=1...(5) QB ALA 57 - HA PHE 40 lone 5 96 - 5 - Peak 10402 from cnoeabs.peaks (0.85, 7.07, 130.15 ppm; 3.81 A): 6 out of 28 assignments used, quality = 0.96: QD1 LEU 51 + QE PHE 40 OK 59 100 - 59 - 8157=8, 9220/2.2=7...(19) HD2 LYS 98 + QE PHE 99 OK 42 75 - 56 - 10147/2.2=8, ~10148=6...(25) QG2 ILE 11 + QE PHE 40 OK 40 100 - 40 - 9220/2.2=5, ~10754=4...(16) HD2 LYS 98 + QE PHE 40 OK 38 96 - 40 - 9220/2.2=5, ~9219=4...(14) QG2 VAL 25 + QE PHE 40 OK 35 100 - 35 - 2.1/10400=6, 8156=4...(11) QG2 VAL 102 + QE PHE 99 OK 33 76 - 44 - ~10916=7, 10216/4.5=7...(12) QD2 LEU 17 - QE PHE 99 OK 25 79 - 32 - 8844/2.2=4, 482/2.2=3...(15) QG2 VAL 25 - QE PHE 99 OK 24 81 - 30 - 2.1/8968=5, 8156=4...(11) QD1 LEU 17 - QE PHE 99 OK 23 74 - 31 - 10300/2.2=3, ~8541=3...(17) QD2 LEU 17 - QE PHE 40 OK 19 99 - 19 - 9220/2.2=2, 3.1/10397=2...(9) QD1 LEU 51 - QE PHE 99 OK 18 81 - 22 - 10161/2.2=2, 8156=2...(8) QD1 LEU 17 - QE PHE 40 OK 17 95 - 18 - 9220/2.2=2, 3.1/10397=2...(10) QD1 LEU 12 - QE PHE 99 OK 13 80 - 16 - ~10914=3, 8156=2...(4) QD1 LEU 12 - QE PHE 40 OK 10 100 - 11 - 9220/2.2=1, 8156=1 HG LEU 15 - QE PHE 99 OK 10 78 - 13 - ~10915=1, 10300/2.2=1...(5) QG2 VAL 102 - QE PHE 40 lone 9 97 - 9 - 9220/2.2=1 HG LEU 15 - QE PHE 40 lone 9 98 - 9 - 9220/2.2=1 QG2 ILE 11 - QE PHE 99 poor 9 81 - 11 - 4.0/6084=1, 10161/2.2=1 QD1 LEU 109 - QE PHE 40 lone 7 98 - 7 - HB2 LYS 84 - QE PHE 40 lone 6 97 - 6 - HB2 LYS 84 - QE PHE 99 lone 5 76 - 7 - ~10734=1 QG1 VAL 6 - QE PHE 99 lone 5 79 - 6 - 10161/2.2=1 QG2 VAL 6 - QE PHE 99 lone 5 76 - 6 - 10161/2.2=1 QG1 VAL 6 - QE PHE 40 lone 4 99 - 4 - QG2 VAL 6 - QE PHE 40 lone 4 97 - 4 - QG1 VAL 103 - QE PHE 40 lone 3 93 - 3 - QD1 LEU 109 - QE PHE 99 lone 3 78 - 4 - QG1 VAL 103 - QE PHE 99 lone 3 71 - 4 - Peak 10403 from cnoeabs.peaks (1.39, 2.68, 40.80 ppm; 4.05 A): 8 out of 36 assignments used, quality = 0.79: HG LEU 83 + HB2 ASP 82 OK 24 65 - 37 - 2.1/10404=11...(7) HG13 ILE 11 + HB2 PHE 40 OK 23 53 - 44 - 9214/1.8=6, ~10754=6...(16) QB ALA 64 + HB3 ASP 65 OK 23 43 - 53 - 2002/4.0=19, 9691=13...(6) HG LEU 17 + HB2 PHE 40 OK 16 87 - 19 - 467/3.0=3, ~483=2...(10) HG3 LYS 84 + HB2 ASP 82 OK 16 98 - 16 - 5.1/10372=4, 4.0/3213=3...(7) HD3 LYS 84 + HB2 ASP 82 OK 16 96 - 16 - 6.2/10372=3, 3257=2...(7) QB ALA 64 + HB2 PHE 40 OK 14 83 - 17 - 9691=5, 2.9/9690=4...(4) HB2 LYS 88 + HB2 PHE 40 OK 10 87 - 12 - ~10771=1, ~9218=1, 9214/1.8=1 HB3 LYS 52 - HB2 PHE 40 poor 10 86 - 11 - ~10759=2, 9214/1.8=2 QB ALA 64 - HB2 ASP 82 lone 8 98 - 8 - 9691=2, 2.9/9690=2 HB2 LYS 88 - HB2 ASP 82 lone 7 100 - 7 - 10072/10404=3, 3.9/7551=2 HD3 LYS 84 - HB2 PHE 40 lone 7 80 - 9 - HG3 LYS 84 - HB2 PHE 40 lone 7 83 - 8 - 5.1/10372=1 HG LEU 83 - HB2 PHE 40 poor 6 51 - 11 - 2.1/10404=3, 5.1/10374=2 HB3 LYS 52 - HB3 ASP 65 poor 5 45 - 11 - 9725/4.6=5, 8851/3.0=1 HB3 LYS 52 - HB2 ASP 82 lone 5 99 - 5 - HD3 LYS 58 - HB3 ASP 65 poor 5 33 - 15 - 9725/4.6=3, 6844/4.0=3...(6) HG3 LYS 31 - HB2 PHE 40 lone 5 79 - 6 - ~9214=1 HD3 LYS 58 - HB2 PHE 40 lone 4 68 - 6 - HG3 LYS 31 - HB2 ASP 82 lone 4 95 - 4 - HG LEU 17 - HB3 ASP 65 lone 3 46 - 7 - 6844/4.0=1, 8851/3.0=1 HG13 ILE 11 - HB3 ASP 65 poor 3 25 - 12 - 5.0/6083=2, 2.1/8917=2 HB2 LYS 88 - HB3 ASP 65 lone 3 46 - 6 - 9725/4.6=2 HD3 LYS 58 - HB2 ASP 82 lone 3 84 - 3 - HG2 LYS 31 - HB2 PHE 40 lone 3 51 - 5 - HG3 LYS 84 - HB3 ASP 65 lone 2 43 - 5 - HG LEU 17 - HB2 ASP 82 lone 2 100 - 2 - HG2 LYS 31 - HB2 ASP 82 lone 2 65 - 3 - HG13 ILE 11 - HB2 ASP 82 lone 2 68 - 2 - HD3 LYS 84 - HB3 ASP 65 lone 2 41 - 4 - HG3 LYS 31 - HB3 ASP 65 lone 1 40 - 4 - HG LEU 83 - HB3 ASP 65 lone 1 24 - 6 - 2.1/10577=1 QB ALA 3 - HB2 PHE 40 lone 1 88 - 1 - QB ALA 3 - HB2 ASP 82 lone 1 100 - 1 - QB ALA 3 - HB3 ASP 65 lone 1 46 - 1 - HG2 LYS 31 - HB3 ASP 65 lone 0 24 - 2 - Peak 10404 from cnoeabs.peaks (0.56, 2.68, 40.80 ppm; 4.18 A): 5 out of 12 assignments used, quality = 0.80: QD2 LEU 83 + HB2 ASP 82 OK 49 100 - 49 - 10247/1.8=13...(11) QD1 ILE 77 + HB2 PHE 40 OK 28 72 - 38 - 2463/1.8=7, ~2447=5...(12) QD1 LEU 83 + HB2 ASP 82 OK 26 59 - 45 - 4.7/10374=13...(9) QD2 LEU 83 + HB2 PHE 40 OK 15 88 - 17 - 10577=4, 4.7/10374=2...(4) QD1 ILE 77 + HB2 ASP 82 OK 13 88 - 15 - 10247/1.8=4, 10540/4.3=2...(4) QD1 LEU 83 - HB2 PHE 40 poor 7 46 - 14 - 2.1/10577=4, 4.7/10374=2...(5) HB2 PRO 43 - HB2 ASP 82 lone 5 91 - 5 - 10247/1.8=1, 10540/4.3=1 HB2 PRO 43 - HB2 PHE 40 lone 3 74 - 4 - 8304/8307=2 QD2 LEU 83 - HB3 ASP 65 lone 3 46 - 6 - 10577=1 QD1 ILE 77 - HB3 ASP 65 lone 2 35 - 4 - QD1 LEU 83 - HB3 ASP 65 lone 1 21 - 5 - 2.1/10577=1 HB2 PRO 43 - HB3 ASP 65 lone 1 37 - 1 - Peak 10405 from cnoeabs.peaks (9.32, 6.97, 131.04 ppm; 5.41 A): 3 out of 3 assignments used, quality = 0.94: H PHE 41 + QE PHE 41 OK 82 97 - 85 - 6.5=57, 6503/2.2=30...(6) H TRP 42 + QE PHE 41 OK 41 90 - 45 - 6509/5.6=20, 1148/4.4=14...(6) H ALA 62 + QE PHE 41 OK 40 94 - 43 - 9642/2.2=7, 6807=7...(13) Peak 10407 from cnoeabs.peaks (0.83, 6.97, 131.04 ppm; 4.77 A): 3 out of 17 assignments used, quality = 0.97: HG LEU 15 + QE PHE 41 OK 71 97 - 73 - ~8821=16, ~8824=15...(14) QD1 LEU 17 + QE PHE 41 OK 68 99 - 68 - 2.1/11145=11...(18) QD2 LEU 17 + QE PHE 41 OK 67 96 - 70 - 11147/2.2=12, 10830=12...(19) QG2 VAL 102 - QE PHE 41 OK 11 98 - 11 - 10830=2, 9230/2.2=2, 10712/4.4=2 HB2 LYS 84 - QE PHE 41 lone 6 99 - 6 - QD2 LEU 36 - QE PHE 41 lone 6 61 - 10 - 9230/2.2=2, 1049/6.5=2...(4) QD1 LEU 109 - QE PHE 41 lone 6 97 - 6 - 10741=3 QD1 ILE 67 - QE PHE 41 lone 6 82 - 7 - 9230/2.2=1, 9735/2.2=1 HD2 LYS 98 - QE PHE 41 lone 5 59 - 8 - 3.0/10406=2, 3.0/10406=2 QG2 VAL 6 - QE PHE 41 lone 4 99 - 4 - QG1 VAL 6 - QE PHE 41 lone 4 96 - 4 - QG2 ILE 11 - QE PHE 41 lone 4 88 - 5 - QG2 VAL 25 - QE PHE 41 lone 4 93 - 5 - HG2 LYS 52 - QE PHE 41 lone 4 67 - 6 - 2.9/9435=1 QD1 LEU 12 - QE PHE 41 lone 4 94 - 4 - QG2 ILE 23 - QE PHE 41 lone 4 85 - 4 - 8126/11151=2, 9230/2.2=1 QD1 LEU 51 - QE PHE 41 lone 3 78 - 4 - Peak 10408 from cnoeabs.peaks (0.12, 6.97, 131.04 ppm; 4.96 A): 2 out of 3 assignments used, quality = 0.96: QB ALA 22 + QE PHE 41 OK 84 99 - 86 - 11151=30, 11152/2.2=30...(14) QD1 LEU 15 + QE PHE 41 OK 76 100 - 77 - 8821/2.2=24, ~8824=17...(18) QD1 ILE 61 - QE PHE 41 OK 44 95 - 46 - 10790/2.2=6, 9231/2.2=6...(13) Peak 10409 from cnoeabs.peaks (5.14, 7.34, 121.96 ppm; 5.01 A): 3 out of 5 assignments used, quality = 0.65: HA ASP 46 + HZ3 TRP 42 OK 49 97 - 51 - 9262/2.5=19, 3.6/9264=14...(8) HA PHE 99 + HZ3 TRP 42 OK 20 63 - 32 - 10410/2.5=4, 3.0/5596=4...(16) HA ASN 20 + HZ3 TRP 42 OK 14 65 - 21 - 9262/2.5=4, 9265=4...(7) HA LYS 13 - HZ3 TRP 42 lone 4 99 - 4 - 10410/2.5=2 HA VAL 25 - HZ3 TRP 42 lone 3 65 - 5 - 10410/2.5=1 Peak 10410 from cnoeabs.peaks (5.10, 8.16, 120.29 ppm; 6.00 A): 3 out of 4 assignments used, quality = 0.74: HA ASP 46 + HE3 TRP 42 OK 55 82 - 67 - 3.6/10718=34, 9262=18...(10) HA PHE 99 + HE3 TRP 42 OK 25 100 - 25 - 3785/4.3=4, 3.0/5589=3...(8) HA ASN 20 + HE3 TRP 42 OK 22 100 - 22 - 9262=4, 3.0/5589=3...(8) HA VAL 25 - HE3 TRP 42 lone 6 100 - 6 - 6561/10718=1, 8312/9282=1 Peak 10411 from cnoeabs.peaks (3.52, 5.62, 53.20 ppm; 4.52 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 43 + HA TRP 42 OK 100 100 - 100 - 2.5=100 HD2 PRO 43 + HA TRP 42 OK 94 97 - 97 - 4.6=95, ~1203=12...(7) HA VAL 76 - HA TRP 42 OK 23 100 - 23 - 10713/4.5=5, 1219/4.5=3...(10) HA GLU 56 - HA TRP 42 OK 12 77 - 15 - 1208/4.6=3, 1219/4.5=3...(7) HA THR 74 - HA TRP 42 poor 10 77 - 12 - 8497/4.5=2, 10713/4.5=2...(4) HB2 SER 38 - HA TRP 42 lone 6 82 - 7 - 9246=1 Peak 10414 from cnoeabs.peaks (4.22, 2.39, 34.36 ppm; 4.64 A): 5 out of 12 assignments used, quality = 0.82: HA ALA 47 + HG2 GLN 50 OK 45 100 - 46 - 1340/4.9=12...(9) HA SER 38 + HG2 GLN 50 OK 41 96 - 43 - 10415/1.8=8, 1083/3.9=6...(10) HA ILE 28 + HG2 GLN 50 OK 22 82 - 26 - 1411/3.0=4, 10415/1.8=4...(10) HA VAL 29 + HG2 GLN 50 OK 19 99 - 19 - 10415/1.8=4, 1411/3.0=3...(7) HB THR 74 + HG2 GLN 50 OK 12 100 - 12 - 9929=2, 10415/1.8=2...(4) HA HIS 59 - HG2 GLN 50 lone 9 96 - 10 - 4.5/9387=2, 10415/1.8=2...(4) HA ALA 24 - HG2 GLN 50 poor 9 81 - 12 - 10415/1.8=2, 8939/3.0=2...(4) HA VAL 102 - HG2 GLN 50 lone 9 95 - 9 - 10415/1.8=2, 1411/3.0=1 HA LEU 109 - HG2 GLN 50 lone 7 68 - 10 - 1340/4.9=3, 1342/3.0=2 HA3 GLY 106 - HG2 GLN 50 lone 4 99 - 4 - HB THR 5 - HG2 GLN 50 lone 1 65 - 2 - HA ALA 62 - HG2 GLN 50 lone 1 59 - 2 - Peak 10415 from cnoeabs.peaks (4.22, 2.04, 34.36 ppm; 4.94 A): 6 out of 12 assignments used, quality = 0.84: HA ALA 47 + HG3 GLN 50 OK 49 98 - 50 - 1340/4.9=14...(10) HA SER 38 + HG3 GLN 50 OK 41 87 - 48 - 10414/1.8=10, 3.6/6473=9...(11) HA VAL 29 + HG3 GLN 50 OK 21 93 - 22 - 10414/1.8=5, 1411/3.0=4...(8) HA ILE 28 + HG3 GLN 50 OK 18 65 - 28 - 10414/1.8=5, 1411/3.0=4...(10) HA HIS 59 + HG3 GLN 50 OK 11 100 - 11 - 4.5/9388=3, 10414/1.8=2...(4) HB THR 74 + HG3 GLN 50 OK 11 99 - 11 - 9929/1.8=3, 6581/4.9=2 HA ALA 24 - HG3 GLN 50 poor 10 63 - 16 - 10414/1.8=2, 1411/3.0=2...(5) HA VAL 102 - HG3 GLN 50 poor 9 84 - 10 - 10414/1.8=2, 1411/3.0=2 HA3 GLY 106 - HG3 GLN 50 lone 4 94 - 4 - HB THR 5 - HG3 GLN 50 lone 2 82 - 2 - HA ALA 62 - HG3 GLN 50 lone 2 77 - 2 - HA GLN 72 - HG3 GLN 50 lone 1 61 - 2 - Peak 10417 from cnoeabs.peaks (7.11, 1.10, 40.21 ppm; 4.66 A): 3 out of 5 assignments used, quality = 0.97: QD PHE 40 + HB2 LEU 51 OK 76 94 - 81 - 9219=16, 10756/3.0=11...(30) HZ PHE 40 + HB2 LEU 51 OK 68 94 - 72 - 3.8/9219=10, 8326/3.1=8...(26) H LYS 98 + HB2 LEU 51 OK 61 100 - 61 - 10150/3.0=12, 8326/3.1=8...(17) HH2 TRP 48 - HB2 LEU 51 OK 20 75 - 27 - 10828/9407=6, 8326/3.1=4...(9) HD2 HIS 59 - HB2 LEU 51 lone 3 96 - 3 - Peak 10418 from cnoeabs.peaks (7.10, 1.48, 40.21 ppm; 5.40 A): 4 out of 6 assignments used, quality = 0.99: HZ PHE 40 + HB3 LEU 51 OK 76 98 - 78 - 10417/1.8=14...(24) QD PHE 40 + HB3 LEU 51 OK 75 88 - 85 - 10417/1.8=16...(27) H LYS 98 + HB3 LEU 51 OK 68 100 - 69 - 10150/3.0=15...(17) QE PHE 40 + HB3 LEU 51 OK 50 63 - 79 - ~9219=13, ~10417=12...(22) HH2 TRP 48 - HB3 LEU 51 OK 30 84 - 36 - 8.2/9403=8, 10828/9408=8...(10) HD2 HIS 59 - HB3 LEU 51 lone 5 91 - 5 - Peak 10419 from cnoeabs.peaks (7.09, 1.11, 26.59 ppm; 5.59 A): 4 out of 7 assignments used, quality = 0.99: HZ PHE 40 + HG LEU 51 OK 78 100 - 78 - 10417/3.0=12...(21) H LYS 98 + HG LEU 51 OK 72 98 - 74 - 10150/4.3=13...(21) QE PHE 40 + HG LEU 51 OK 64 79 - 81 - 2.2/9219=13, ~10759=12...(20) QD PHE 40 + HG LEU 51 OK 63 75 - 84 - 10417/3.0=13...(24) HH2 TRP 48 - HG LEU 51 OK 35 94 - 37 - 10828/9409=13...(9) HE22 GLN 72 - HG LEU 51 poor 9 70 - 13 - ~9869=2, 9870/2.1=2...(5) HD2 HIS 59 - HG LEU 51 lone 4 79 - 5 - Peak 10420 from cnoeabs.peaks (8.42, 3.47, 57.31 ppm; 4.27 A): 10 out of 14 assignments used, quality = 0.92: H TRP 48 + HA LEU 51 OK 45 100 - 45 - ~9403=8, ~9404=6...(11) H ASP 53 + HA LEU 51 OK 37 71 - 52 - 6660/3.6=11, 6659=9...(10) H TRP 48 + HA GLN 49 OK 27 72 - 37 - 9353/3.0=18, 9382/3.6=7...(5) H LEU 55 + HA LEU 51 OK 24 85 - 29 - 4.6/1447=6, 4.6/1449=4...(8) H ASP 53 + HA GLN 49 OK 19 44 - 43 - 9382/3.6=7, 6656=7...(11) H ASP 18 + HA LEU 51 OK 18 95 - 19 - 6660/3.6=4, 6659=3...(5) H ALA 73 + HA LEU 51 OK 12 63 - 20 - 10421/3.9=5, 6653/3.6=4...(5) H ASN 78 + HA LEU 51 OK 12 68 - 17 - 3.6/2428=7, 4.5/1442=2, 6692=2 H LEU 55 + HA GLN 49 OK 11 55 - 20 - 4.6/6677=3, 9353/3.0=3...(8) H ASP 18 + HA GLN 49 OK 10 64 - 16 - 9382/3.6=3, 9353/3.0=3...(5) H ASN 78 - HA GLN 49 poor 6 41 - 14 - 9353/3.0=5, 3.6/2428=3...(4) H ALA 22 - HA LEU 51 lone 6 59 - 10 - 4.3/11273=2, ~8889=2 H ALA 73 - HA GLN 49 poor 4 38 - 11 - 9363/5.5=2, 9382/3.6=2 H ALA 22 - HA GLN 49 lone 2 36 - 5 - Peak 10421 from cnoeabs.peaks (8.40, 0.48, 25.53 ppm; 4.54 A): 5 out of 5 assignments used, quality = 0.94: H TRP 48 + QD2 LEU 51 OK 62 95 - 65 - 3.0/9405=21...(14) H ASP 53 + QD2 LEU 51 OK 56 98 - 57 - 4.7/1481=12, 6662=9...(12) H ALA 73 + QD2 LEU 51 OK 50 96 - 52 - 9902/9410=10...(16) H ASP 18 + QD2 LEU 51 OK 24 100 - 23 - 6662=3, 6658/4.6=3...(7) H VAL 103 + QD2 LEU 51 OK 16 88 - 18 - 4.3/8527=3, 4.3/10303=3...(5) Peak 10422 from cnoeabs.peaks (8.89, 0.48, 25.53 ppm; 4.98 A): 5 out of 6 assignments used, quality = 0.83: H LEU 15 + QD2 LEU 51 OK 49 100 - 49 - 4.2/10911=8, 6147=7...(16) H ALA 24 + QD2 LEU 51 OK 31 77 - 40 - 4.4/8324=8, 3.6/8925=6...(11) H TRP 80 + QD2 LEU 51 OK 30 99 - 30 - 4.5/1474=4, 7165/3.9=4...(8) H LYS 13 + QD2 LEU 51 OK 19 63 - 31 - 8792=5, 4.5/8768=5...(8) H SER 105 + QD2 LEU 51 OK 14 84 - 16 - 10255=4, 3.9/10424=2...(5) H GLU 101 - QD2 LEU 51 lone 4 65 - 7 - 8525/2.1=1 Peak 10423 from cnoeabs.peaks (6.70, 0.48, 25.53 ppm; 5.02 A): 2 out of 3 assignments used, quality = 0.74: HD1 TRP 48 + QD2 LEU 51 OK 63 100 - 63 - 4.6/9405=17...(15) HE22 GLN 27 + QD2 LEU 51 OK 29 99 - 29 - 10325/2.1=9, 10325/3.1=7...(4) HE21 GLN 89 - QD2 LEU 51 lone 2 68 - 3 - Peak 10424 from cnoeabs.peaks (3.81, 0.48, 25.53 ppm; 5.23 A): 4 out of 11 assignments used, quality = 0.95: HA LYS 98 + QD2 LEU 51 OK 78 100 - 78 - 2691=12, 3.0/2711=11...(25) HA ALA 73 + QD2 LEU 51 OK 47 100 - 47 - 2.1/8495=11...(12) HA LYS 84 + QD2 LEU 51 OK 40 100 - 40 - 2.9/1474=3, 3207/2.1=3...(19) HB2 PHE 79 + QD2 LEU 51 OK 32 95 - 34 - 2.4/1474=7, 4.7/10422=6...(8) HA TRP 80 - QD2 LEU 51 OK 18 68 - 27 - 2.9/10422=7, 3.0/1475=4...(9) HB2 SER 105 - QD2 LEU 51 OK 17 100 - 17 - 3.9/10255=3, ~10252=2 HB3 SER 105 - QD2 LEU 51 OK 17 100 - 17 - 3.9/10255=3, ~10252=2 HB3 TRP 16 - QD2 LEU 51 OK 10 81 - 13 - 4.2/1474=2, 4.0/6163=2 HA3 GLY 97 - QD2 LEU 51 poor 7 61 - 12 - 3.6/8326=9 HA3 GLY 32 - QD2 LEU 51 lone 3 81 - 3 - HA ARG 44 - QD2 LEU 51 lone 2 63 - 3 - Peak 10425 from cnoeabs.peaks (3.93, 0.48, 25.53 ppm; 4.21 A): 3 out of 4 assignments used, quality = 0.68: HA LEU 70 + QD2 LEU 51 OK 57 98 - 58 - 4.0/9410=32, 8466=20...(8) HA3 GLY 30 + QD2 LEU 51 OK 18 96 - 19 - 1.8/9405=4, 2231/9410=3...(6) HB THR 33 + QD2 LEU 51 OK 10 97 - 11 - 2231/9410=4...(3) HA ILE 61 - QD2 LEU 51 lone 2 68 - 3 - Peak 10426 from cnoeabs.peaks (3.93, 0.86, 23.70 ppm; 6.00 A): 9 out of 15 assignments used, quality = 0.94: HA LEU 70 + QD1 LEU 51 OK 65 95 - 69 - 10425/2.1=32...(9) HA3 GLY 30 + QD1 LEU 51 OK 31 98 - 32 - 10425/2.1=10, 1.8/9089=5...(6) HA LEU 70 + QD1 LEU 12 OK 27 86 - 32 - 4.0/10428=8, 2203/2.1=5...(9) HB THR 33 + QG2 VAL 25 OK 20 73 - 27 - 939/4.1=17, 4.4/676=2...(4) HB THR 33 + QD1 LEU 51 OK 17 94 - 18 - 10425/2.1=6...(3) HB THR 33 + QD1 LEU 12 OK 16 85 - 19 - 9113/4.7=7, 8980/225=1...(5) HA LEU 70 + QG2 VAL 25 OK 15 74 - 21 - 4.0/10428=6, ~8952=2...(4) HA3 GLY 30 + QD1 LEU 12 OK 12 90 - 13 - ~10846=2, 1.8/9089=2 HA ILE 61 + QG2 VAL 25 OK 11 55 - 20 - ~8947=5, ~8150=5...(4) HA3 GLY 30 - QG2 VAL 25 lone 6 78 - 8 - 1.8/9089=1 HA ILE 61 - QD1 LEU 51 lone 5 75 - 7 - ~8369=1, 3.2/8071=1, 10425/2.1=1 HA ILE 61 - QD1 LEU 12 lone 3 66 - 4 - HB2 SER 107 - QD1 LEU 12 lone 2 51 - 4 - 1.8/10737=1 HB2 SER 107 - QD1 LEU 51 lone 2 59 - 3 - HB2 SER 107 - QG2 VAL 25 lone 2 43 - 4 - Peak 10427 from cnoeabs.peaks (0.99, 3.47, 57.31 ppm; 4.36 A): 5 out of 12 assignments used, quality = 0.75: QG2 THR 37 + HA LEU 51 OK 49 99 - 50 - 9185=11, 8259/3.9=8...(15) QG1 VAL 25 + HA LEU 51 OK 25 98 - 26 - 10911/3.9=4, 2.1/1483=3...(6) QG2 THR 37 + HA GLN 49 OK 16 70 - 22 - 9185=4, 9188/3.0=3...(7) HB2 LEU 15 + HA LEU 51 OK 13 75 - 17 - 10911/3.9=3, 6648/3.6=2...(5) QG2 THR 74 + HA LEU 51 OK 10 84 - 12 - 10911/3.9=2, 8483/2.9=1...(4) HG13 ILE 28 - HA LEU 51 poor 7 70 - 10 - 2.1/10681=1, 6648/3.6=1 QG1 VAL 25 - HA GLN 49 lone 6 67 - 9 - QG2 THR 33 - HA LEU 51 lone 5 79 - 6 - 6620/2.9=1 QG2 THR 74 - HA GLN 49 lone 4 54 - 8 - 9378/5.5=1 QG2 THR 33 - HA GLN 49 lone 2 50 - 5 - 6591/3.6=2 HG13 ILE 28 - HA GLN 49 lone 2 43 - 5 - HB2 LEU 15 - HA GLN 49 lone 2 47 - 5 - Peak 10428 from cnoeabs.peaks (-0.15, 0.86, 23.70 ppm; 3.89 A): 3 out of 3 assignments used, quality = 0.92: QD2 LEU 70 + QD1 LEU 51 OK 87 99 - 89 - 9410/2.1=44, 9409/2.1=31...(18) QD2 LEU 70 + QD1 LEU 12 OK 22 91 - 24 - 8468=3, 10484/2.1=3...(6) QD2 LEU 70 + QG2 VAL 25 OK 18 79 - 23 - 10485/2.1=3, 8468=3...(6) Peak 10429 from cnoeabs.peaks (0.44, 1.11, 26.59 ppm; 3.40 A): 4 out of 6 assignments used, quality = 0.97: QD2 LEU 51 + HG LEU 51 OK 71 71 - 100 - 2.1=100 QD1 LEU 70 + HG LEU 51 OK 67 90 - 75 - 2.1/9409=25, ~9410=20...(18) HG3 LYS 98 + HG LEU 51 OK 43 75 - 58 - ~2721=5, 3.0/2743=4...(34) QD1 LEU 55 + HG LEU 51 OK 38 98 - 39 - 8566/9409=5, 8349=4...(16) HB2 LYS 52 - HG LEU 51 OK 31 79 - 40 - 8332/9409=5, 4.0/6639=5...(18) QD2 LEU 15 - HG LEU 51 OK 19 100 - 18 - 408/2.1=2, ~10911=1...(5) Peak 10430 from cnoeabs.peaks (0.42, 0.47, 31.50 ppm; 4.20 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 70 + HB2 LYS 52 OK 97 100 - 97 - 2.1/8332=31, ~8330=21...(33) QD1 LEU 55 + HB2 LYS 52 OK 76 99 - 76 - 10431/1.8=12...(34) QD2 LEU 15 + HB2 LYS 52 OK 72 94 - 77 - 10431/1.8=11, 9412/3.0=8...(33) Peak 10431 from cnoeabs.peaks (0.42, 1.40, 31.50 ppm; 4.07 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 70 + HB3 LYS 52 OK 96 100 - 96 - 2.1/9411=23, ~8332=21...(37) QD1 LEU 55 + HB3 LYS 52 OK 73 98 - 75 - 10430/1.8=11...(36) QD2 LEU 15 + HB3 LYS 52 OK 67 90 - 75 - 10430/1.8=11, 9412/3.0=8...(32) Peak 10432 from cnoeabs.peaks (0.41, 0.79, 23.91 ppm; 3.55 A): 3 out of 3 assignments used, quality = 0.96: QD1 LEU 70 + HG2 LYS 52 OK 85 96 - 89 - 2.1/9413=22...(28) QD1 LEU 55 + HG2 LYS 52 OK 55 85 - 65 - 10433/1.8=10, 8333/2.9=9...(21) QD2 LEU 15 + HG2 LYS 52 OK 44 68 - 65 - 10433/1.8=8, 10434/2.9=6...(32) Peak 10433 from cnoeabs.peaks (0.41, 0.94, 23.91 ppm; 3.76 A): 3 out of 3 assignments used, quality = 0.97: QD1 LEU 70 + HG3 LYS 52 OK 87 96 - 91 - 2.1/9414=22...(27) QD1 LEU 55 + HG3 LYS 52 OK 57 85 - 67 - 10432/1.8=12...(25) QD2 LEU 15 + HG3 LYS 52 OK 49 68 - 73 - 10432/1.8=9, 2.1/398=8...(34) Peak 10434 from cnoeabs.peaks (0.41, 1.24, 30.05 ppm; 4.01 A): 3 out of 3 assignments used, quality = 0.99: QD1 LEU 70 + HD2 LYS 52 OK 93 98 - 95 - 2.1/9415=24, 8333/1.8=23...(36) QD1 LEU 55 + HD2 LYS 52 OK 65 91 - 72 - 8333/1.8=14...(32) QD2 LEU 15 + HD2 LYS 52 OK 58 75 - 77 - 10433/2.9=8, 10432/2.9=8...(38) Peak 10435 from cnoeabs.peaks (6.75, 2.80, 41.80 ppm; 4.42 A): 7 out of 12 assignments used, quality = 0.91: HE21 GLN 49 + HE3 LYS 52 OK 72 100 - 73 - 8318/3.0=23, 9436/3.0=20...(11) HE21 GLN 86 + HE3 LYS 52 OK 21 98 - 22 - 9431/3.0=5, 9436/3.0=5...(8) HE21 GLN 86 + HE3 LYS 84 OK 20 96 - 21 - 10033/1.8=9, ~10032=7...(4) HD22 ASN 78 + HE3 LYS 52 OK 20 100 - 20 - 9436/3.0=6, 9431/3.0=6...(4) HE21 GLN 49 + HE3 LYS 84 OK 14 99 - 14 - 9376/3.0=2, 9376/3.8=2...(8) HD22 ASN 78 + HB2 PHE 10 OK 13 92 - 14 - 7130=2, 1.7/7124=2...(4) HE21 GLN 86 + HB2 PHE 10 OK 12 87 - 13 - 10033/1.8=4, ~10032=3...(5) HE21 GLN 49 - HB2 PHE 10 poor 10 92 - 10 - 8318/1559=2, 9436/1570=2...(4) HE21 GLN 89 - HE3 LYS 52 lone 5 99 - 5 - 9436/3.0=1, 9441/1.8=1 HE21 GLN 89 - HE3 LYS 84 lone 3 97 - 3 - HD22 ASN 78 - HE3 LYS 84 lone 2 99 - 3 - HE21 GLN 89 - HB2 PHE 10 lone 2 89 - 2 - Peak 10436 from cnoeabs.peaks (2.03, 2.48, 39.72 ppm; 4.16 A): 7 out of 16 assignments used, quality = 0.94: HB2 TYR 39 + HB3 TYR 39 OK 77 77 - 100 - 1.8=100 HB2 TYR 39 + HB2 ASP 53 OK 26 100 - 26 - 1105=6, 2.5/1113=4...(9) HG3 GLN 50 + HB3 TYR 39 OK 25 72 - 35 - 5549/2.5=7, 1097/3.0=7...(10) QE MET 92 + HB3 TYR 39 OK 19 76 - 24 - 11027=14, 5549/2.5=3...(5) QE MET 92 + HB2 ASP 53 OK 18 99 - 18 - 11027=13, 11019/4.5=4 HB2 GLN 49 + HB2 ASP 53 OK 17 73 - 24 - 9370/1.8=4, ~9372=4...(10) HG3 GLN 50 + HB2 ASP 53 OK 13 96 - 13 - 3.9/1399=8, 4.9/6586=3, ~1805=1 HB VAL 6 - HB2 ASP 53 lone 6 65 - 9 - 3.0/1604=2, ~1610=2...(4) HG2 PRO 35 - HB3 TYR 39 poor 5 46 - 11 - 6481/4.6=2, 1097/3.0=1...(5) HB2 GLN 49 - HB3 TYR 39 lone 5 50 - 10 - 6473/4.0=1, 1097/3.0=1...(4) HG2 PRO 35 - HB2 ASP 53 lone 4 68 - 6 - ~1608=2, 2.3/1602=2 HB2 GLN 72 - HB2 ASP 53 lone 3 61 - 4 - HB3 PRO 100 - HB2 ASP 53 lone 1 68 - 2 - 10181/4.5=1 HB3 PRO 100 - HB3 TYR 39 lone 1 46 - 3 - HB2 GLN 72 - HB3 TYR 39 lone 1 41 - 2 - HB VAL 6 - HB3 TYR 39 lone 1 44 - 1 - Peak 10437 from cnoeabs.peaks (2.02, 2.56, 39.72 ppm; 4.89 A): 4 out of 9 assignments used, quality = 0.64: HB2 TYR 39 + HB3 ASP 53 OK 32 99 - 32 - 1105/1.8=7, ~1113=6...(9) HG3 GLN 50 + HB3 ASP 53 OK 22 93 - 24 - 3.9/1400=21, ~1805=2 QE MET 92 + HB3 ASP 53 OK 19 98 - 19 - 11027/1.8=12, 11019/4.5=5 HB2 GLN 49 + HB3 ASP 53 OK 17 65 - 26 - 1.8/9372=6, 9370=6...(9) HB VAL 6 - HB3 ASP 53 poor 9 73 - 12 - 3.0/1610=3, ~1604=2...(5) HG2 PRO 35 - HB3 ASP 53 lone 5 59 - 9 - 2.3/1608=3, ~1602=2, 1394/1400=1 HB2 GLN 72 - HB3 ASP 53 lone 4 70 - 6 - 4.6/1609=1, 2292/4.0=1 HB3 PRO 100 - HB3 ASP 53 lone 3 75 - 3 - 10181/4.5=2 HB ILE 90 - HB3 ASP 53 lone 1 59 - 1 - Peak 10438 from cnoeabs.peaks (1.28, 0.77, 41.59 ppm; 4.91 A): 4 out of 10 assignments used, quality = 1.00: HG2 ARG 66 + HB3 LEU 55 OK 96 99 - 97 - 9710/3.1=21, 9711/3.1=14...(56) HB ILE 61 + HB3 LEU 55 OK 83 99 - 84 - ~8351=13, 2.1/1677=13...(28) HG2 LYS 58 + HB3 LEU 55 OK 80 100 - 80 - 9563/3.0=12, 1784/3.1=10...(40) HG12 ILE 67 + HB3 LEU 55 OK 47 68 - 69 - ~8429=10, 9754/3.1=9...(34) HD2 LYS 52 - HB3 LEU 55 OK 43 59 - 73 - ~8333=11, 5.1/11008=8...(37) HG12 ILE 28 - HB3 LEU 55 OK 39 98 - 39 - 10439/1.8=3, 4.8/1678=3...(16) HB2 LYS 13 - HB3 LEU 55 OK 20 85 - 24 - 4.6/1678=3, 3.0/8803=2...(7) HB3 LYS 98 - HB3 LEU 55 OK 15 82 - 19 - 10439/1.8=1, ~9508=1...(4) HG3 LYS 88 - HB3 LEU 55 OK 12 61 - 20 - 3.8/11010=3, 3.8/11010=3...(7) QB ALA 93 - HB3 LEU 55 lone 3 79 - 4 - Peak 10439 from cnoeabs.peaks (1.28, 1.60, 41.59 ppm; 5.42 A): 4 out of 10 assignments used, quality = 1.00: HG2 ARG 66 + HB2 LEU 55 OK 98 99 - 98 - 9710/3.1=23, ~9712=16...(60) HB ILE 61 + HB2 LEU 55 OK 88 99 - 89 - ~8351=16, 2.1/1668=13...(31) HG2 LYS 58 + HB2 LEU 55 OK 86 100 - 86 - 9563/3.0=13, 1784/3.1=11...(44) HG12 ILE 67 + HB2 LEU 55 OK 51 68 - 76 - ~8429=12, 9754/3.1=10...(35) HD2 LYS 52 - HB2 LEU 55 OK 45 59 - 76 - ~8333=13, ~10432=8...(36) HG12 ILE 28 - HB2 LEU 55 OK 45 98 - 46 - 10438/1.8=4, 4.8/1669=3...(16) HB2 LYS 13 - HB2 LEU 55 OK 24 85 - 28 - 4.6/1669=4, 10438/1.8=2...(10) HB3 LYS 98 - HB2 LEU 55 OK 17 82 - 21 - 10438/1.8=2, ~9508=1...(5) HG3 LYS 88 - HB2 LEU 55 OK 11 61 - 18 - ~8150=2, 10076/1.8=2...(7) QB ALA 93 - HB2 LEU 55 lone 4 79 - 5 - Peak 10440 from cnoeabs.peaks (1.59, 3.54, 58.74 ppm; 5.03 A): 3 out of 19 assignments used, quality = 0.98: HG13 ILE 67 + HA GLU 56 OK 82 99 - 82 - 1.8/2117=13, 2.1/2133=13...(23) HB2 ARG 66 + HA GLU 56 OK 75 100 - 76 - 3.4/9526=22, 3.4/9525=21...(16) HB2 LEU 55 + HA GLU 56 OK 57 97 - 59 - 3.0/9527=11, ~6720=9...(16) HB2 LEU 70 - HA GLU 56 OK 45 96 - 47 - ~6720=7, 2204=7...(15) HB3 LYS 58 - HA GLU 56 OK 33 63 - 52 - 3.7/9560=12, 9538/3.6=8...(13) HD2 LYS 58 - HA GLU 56 OK 24 75 - 32 - 5.5/9560=8, 3.0/9526=5...(9) HG2 ARG 44 - HA GLU 56 OK 18 95 - 19 - 5.1/6529=2, 10894/4.0=2...(6) HG3 ARG 44 - HA GLU 56 OK 17 93 - 18 - 5.1/6529=2, 10894/4.0=2...(6) HB2 ARG 44 - HA GLU 56 OK 16 75 - 21 - 10896/4.0=4, 3.9/6529=3...(7) HG13 ILE 77 - HA GLU 56 OK 16 95 - 17 - 2.1/8507=2, 3.0/2429=2...(9) HB3 LYS 13 - HA GLU 56 OK 15 99 - 16 - 273/3.0=3, 4.6/1703=3...(4) HB ILE 28 - HA GLU 56 OK 14 77 - 18 - 751/3.0=2, 3.9/1703=2...(8) HB2 GLN 50 - HA GLU 56 OK 14 68 - 20 - 3.0/9527=4, 3.0/1707=3...(7) HG LEU 36 - HA GLU 56 OK 13 87 - 15 - ~6719=2, 9538/3.6=2...(4) QB ALA 62 - HA GLU 56 OK 11 97 - 12 - 9538/3.6=4, 9657/3.0=1 HB3 LEU 83 - HA GLU 56 poor 8 71 - 11 - 3.0/9527=3, 9538/3.6=2, ~6716=1 HD2 LYS 31 - HA GLU 56 lone 6 70 - 9 - HD3 LYS 31 - HA GLU 56 lone 6 70 - 9 - HB3 LEU 109 - HA GLU 56 lone 3 68 - 5 - 9538/3.6=1 Peak 10441 from cnoeabs.peaks (1.15, 1.36, 28.83 ppm; 3.68 A): 3 out of 10 assignments used, quality = 0.97: QD1 LEU 36 + HD3 LYS 58 OK 88 100 - 88 - 10873=26, 2.1/10874=15...(38) HG3 LYS 13 + HD3 LYS 58 OK 46 100 - 46 - 9556/3.0=3, 3.0/1820=3...(22) HG2 LYS 13 + HD3 LYS 58 OK 46 100 - 46 - 9556/3.0=3, 3.0/1820=3...(22) HG3 ARG 66 - HD3 LYS 58 OK 43 92 - 47 - 1.8/1819=5, 9713/3.6=4...(19) HD3 LYS 52 - HD3 LYS 58 OK 28 100 - 28 - 9556/3.0=2, 2.9/9552=2...(6) HB2 LYS 98 - HD3 LYS 58 OK 14 100 - 14 - 4.2/9573=2, 2699/3.0=1...(4) HD3 LYS 98 - HD3 LYS 58 lone 6 61 - 9 - HB2 LEU 12 - HD3 LYS 58 lone 5 79 - 6 - HB VAL 14 - HD3 LYS 58 lone 2 79 - 3 - QG2 THR 5 - HD3 LYS 58 lone 1 94 - 1 - Peak 10442 from cnoeabs.peaks (1.14, 1.47, 23.86 ppm; 4.19 A): 4 out of 24 assignments used, quality = 0.99: QD1 LEU 36 + HG3 LYS 58 OK 87 100 - 87 - 10873/3.0=21...(33) HG3 ARG 66 + HG3 LYS 58 OK 62 98 - 63 - 9713/3.0=6, 1.8/1797=6...(32) HG2 LYS 13 + HG3 LYS 58 OK 53 100 - 53 - 10441/3.0=6, ~10441=4...(29) HG3 LYS 13 + HG3 LYS 58 OK 53 100 - 53 - 10441/3.0=6, ~10441=4...(29) HD3 LYS 52 - HG3 LYS 58 OK 29 97 - 30 - 10441/3.0=3, 9556/3.9=2...(7) HB2 LYS 98 - HG3 LYS 58 OK 16 100 - 16 - 10441/3.0=2, 2699/1.8=2 QD1 LEU 36 - HG2 PRO 43 OK 15 89 - 17 - 10873/1800=1...(4) HD3 LYS 98 - HG3 LYS 58 poor 10 77 - 12 - ~2739=1 HG2 LYS 13 - HG2 PRO 43 lone 9 90 - 10 - HG3 LYS 13 - HG2 PRO 43 lone 9 90 - 10 - HG3 ARG 66 - HG2 PRO 43 lone 8 86 - 9 - HG LEU 51 - HG3 LYS 58 lone 7 71 - 9 - HB2 LEU 51 - HG3 LYS 58 poor 6 57 - 10 - HB2 LEU 12 - HG3 LYS 58 lone 5 63 - 7 - 4.5/6123=1 HG LEU 51 - HG2 PRO 43 lone 5 59 - 8 - HB2 LEU 51 - HG2 PRO 43 lone 4 46 - 9 - HB VAL 14 - HG3 LYS 58 lone 4 91 - 4 - HD3 LYS 52 - HG2 PRO 43 lone 4 85 - 4 - HB2 LYS 98 - HG2 PRO 43 lone 2 90 - 2 - QG2 THR 5 - HG3 LYS 58 lone 2 99 - 2 - HB VAL 14 - HG2 PRO 43 lone 1 77 - 2 - HD3 LYS 98 - HG2 PRO 43 lone 1 64 - 2 - HB2 LEU 12 - HG2 PRO 43 lone 1 52 - 2 - QG2 THR 5 - HG2 PRO 43 lone 1 88 - 1 - Peak 10443 from cnoeabs.peaks (6.98, 4.21, 57.89 ppm; 4.17 A): 4 out of 7 assignments used, quality = 0.59: H ILE 61 + HA HIS 59 OK 40 98 - 41 - 9628=16, 6790/3.6=14...(7) HE21 GLN 72 + HA HIS 59 OK 14 82 - 17 - 6.8/11081=5, 1.7/7015=2...(7) QE PHE 41 + HA HIS 59 OK 12 95 - 13 - 6788/3.6=4, 2.2/1854=3...(4) H LYS 58 + HA HIS 59 OK 10 84 - 12 - ~9562=4, 6788/3.6=3...(4) H ALA 57 - HA HIS 59 lone 7 100 - 7 - 6788/3.6=2, 10444/3.0=1 HD2 HIS 7 - HA HIS 59 lone 1 81 - 2 - HD22 ASN 108 - HA HIS 59 lone 1 79 - 2 - Peak 10444 from cnoeabs.peaks (6.98, 3.18, 29.86 ppm; 4.93 A): 8 out of 14 assignments used, quality = 0.85: H ILE 61 + HB2 HIS 59 OK 34 99 - 34 - 10443/3.0=18...(3) H ILE 61 + HB3 HIS 59 OK 34 99 - 34 - 10443/3.0=18...(3) H LYS 58 + HB2 HIS 59 OK 18 77 - 24 - 3.0/9562=10, ~9562=8...(4) H LYS 58 + HB3 HIS 59 OK 18 77 - 24 - 3.0/9562=10, ~9562=8...(4) QE PHE 41 + HB2 HIS 59 OK 17 98 - 17 - 10443/3.0=6, 6788/4.6=4...(6) QE PHE 41 + HB3 HIS 59 OK 17 97 - 17 - 10443/3.0=6, 6788/4.6=4...(6) HE21 GLN 72 + HB2 HIS 59 OK 15 88 - 17 - 10443/3.0=6, 6.8/10446=5...(5) HE21 GLN 72 + HB3 HIS 59 OK 14 88 - 17 - 10443/3.0=6, 6.8/10446=5...(5) H ALA 57 - HB2 HIS 59 lone 10 100 - 10 - 10443/3.0=3, 6788/4.6=3 H ALA 57 - HB3 HIS 59 lone 10 100 - 10 - 10443/3.0=3, 6788/4.6=3 HD22 ASN 108 - HB2 HIS 59 lone 2 85 - 2 - HD22 ASN 108 - HB3 HIS 59 lone 2 85 - 2 - HD2 HIS 7 - HB2 HIS 59 lone 2 87 - 2 - HD2 HIS 7 - HB3 HIS 59 lone 2 87 - 2 - Peak 10445 from cnoeabs.peaks (7.28, 3.18, 29.86 ppm; 4.78 A): 0 out of 26 assignments used, low quality = 0.00: HE3 TRP 60 - HB2 HIS 59 poor 9 85 - 11 - 5.4/6777=9 HE3 TRP 60 - HB3 HIS 59 poor 9 85 - 11 - 5.4/6777=9 QE PHE 104 - HB2 HIS 59 lone 5 65 - 7 - 6784/4.6=3 QE PHE 104 - HB3 HIS 59 lone 5 65 - 7 - 6784/4.6=3 QD PHE 99 - HB2 HIS 59 lone 4 84 - 5 - 10845/4.6=3 QD PHE 99 - HB3 HIS 59 lone 4 84 - 5 - 10845/4.6=3 HE3 TRP 80 - HB2 HIS 59 lone 4 84 - 5 - 6784/4.6=3 HE3 TRP 80 - HB3 HIS 59 lone 4 84 - 5 - 6784/4.6=3 HE3 TRP 48 - HB2 HIS 59 lone 3 100 - 3 - 6784/4.6=1 HE3 TRP 48 - HB3 HIS 59 lone 3 100 - 3 - 6784/4.6=1 H ASN 20 - HB2 HIS 59 lone 3 65 - 4 - 6784/4.6=1 H ASN 20 - HB3 HIS 59 lone 3 65 - 4 - 6784/4.6=1 H PHE 99 - HB2 HIS 59 lone 3 94 - 3 - 7881/3.9=1 H PHE 99 - HB3 HIS 59 lone 3 94 - 3 - 7881/3.9=1 HE22 GLN 86 - HB2 HIS 59 lone 3 100 - 3 - HE22 GLN 86 - HB3 HIS 59 lone 3 100 - 3 - HH2 TRP 42 - HB2 HIS 59 lone 2 100 - 2 - HH2 TRP 42 - HB3 HIS 59 lone 2 100 - 2 - QE PHE 79 - HB2 HIS 59 lone 2 75 - 2 - QE PHE 79 - HB3 HIS 59 lone 2 75 - 2 - QE PHE 10 - HB2 HIS 59 lone 1 85 - 2 - QE PHE 10 - HB3 HIS 59 lone 1 85 - 2 - HH2 TRP 60 - HB2 HIS 59 lone 1 95 - 1 - HH2 TRP 60 - HB3 HIS 59 lone 1 95 - 1 - HZ PHE 79 - HB2 HIS 59 lone 1 84 - 1 - HZ PHE 79 - HB3 HIS 59 lone 1 84 - 1 - Peak 10446 from cnoeabs.peaks (7.76, 3.18, 29.86 ppm; 4.65 A): 0 out of 6 assignments used, low quality = 0.27: H GLN 72 - HB2 HIS 59 OK 14 100 - 14 - 11081/3.0=9, 2.9/1856=2...(4) H GLN 72 - HB3 HIS 59 OK 14 100 - 14 - 11081/3.0=9, 2.9/1863=2...(4) H VAL 102 - HB2 HIS 59 lone 8 100 - 8 - 11081/3.0=5 H VAL 102 - HB3 HIS 59 lone 8 100 - 8 - 11081/3.0=5 HD22 ASN 71 - HB2 HIS 59 lone 1 85 - 1 - HD22 ASN 71 - HB3 HIS 59 lone 1 85 - 1 - Peak 10454 from cnoeabs.peaks (6.78, 4.51, 55.39 ppm; 3.38 A): 0 out of 10 assignments used, low quality = 0.40: HZ2 TRP 80 - HA TRP 60 OK 28 77 - 37 - 2.8/10514=11, 10513=8...(10) HD21 ASN 71 - HA TRP 60 OK 17 84 - 21 - 1.7/9849=4, 9848=4...(8) HE21 GLN 86 - HA GLN 89 lone 6 67 - 8 - ~7517=1, 7509/3.0=1 HD21 ASN 71 - HA GLN 89 lone 3 57 - 5 - 9848=1, 1.7/9849=1 HE21 GLN 86 - HA TRP 60 lone 2 95 - 2 - HE21 GLN 49 - HA GLN 89 lone 2 51 - 3 - HE21 GLN 49 - HA TRP 60 lone 1 77 - 2 - HZ2 TRP 80 - HA GLN 89 lone 1 51 - 2 - HD22 ASN 78 - HA GLN 89 lone 1 47 - 1 - HD22 ASN 78 - HA TRP 60 lone 0 71 - 1 - Peak 10456 from cnoeabs.peaks (10.44, 0.10, 14.62 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.94: HE1 TRP 60 + QD1 ILE 61 OK 94 100 - 94 - 9601=36, 2.8/9640=27...(24) Peak 10457 from cnoeabs.peaks (8.53, 3.67, 60.07 ppm; 4.50 A): 6 out of 6 assignments used, quality = 0.92: H ILE 67 + HA GLU 63 OK 63 98 - 65 - 4.6/1962=14, 9698/3.6=10...(14) H ILE 28 + HA GLU 63 OK 45 99 - 46 - 9049=7, 6354/3.0=6...(16) H GLU 56 + HA GLU 63 OK 35 94 - 37 - 9698/3.6=5, 3.0/9527=4...(16) H VAL 14 + HA GLU 63 OK 21 95 - 22 - 9698/3.6=5, 4.6/1961=3...(8) H ASP 46 + HA GLU 63 OK 14 98 - 14 - 9698/3.6=2, 6868=2...(4) H SER 9 + HA GLU 63 OK 12 92 - 13 - 4.1/8028=1, 3.6/8684=1, 6065=1 Peak 10459 from cnoeabs.peaks (8.84, 1.58, 18.56 ppm; 2.98 A): 1 out of 5 assignments used, quality = 0.56: H ALA 64 + QB ALA 62 OK 56 99 - 57 - 6829/3.7=14, 8410=13...(11) H LYS 13 - QB ALA 62 lone 6 97 - 7 - 6826/3.7=2 H GLU 101 - QB ALA 62 lone 5 96 - 5 - 6826/3.7=2 H ILE 23 - QB ALA 62 lone 2 68 - 3 - H SER 105 - QB ALA 62 lone 2 85 - 2 - Peak 10462 from cnoeabs.peaks (0.67, 1.94, 29.37 ppm; 4.27 A): 4 out of 15 assignments used, quality = 0.99: QD1 ILE 90 + HG13 ILE 90 OK 94 94 - 100 - 2.1=100 QD1 ILE 28 + HG13 ILE 90 OK 64 95 - 68 - ~773=7, 3548/3.0=7...(34) QD1 ILE 90 + HB2 GLU 54 OK 55 93 - 59 - 3562/1.8=5, ~1649=4...(34) QD1 ILE 90 + HB3 GLU 63 OK 45 98 - 46 - 3570/4.0=5, ~1958=3...(25) QD1 ILE 90 - HB2 GLU 94 OK 44 53 - 85 - 10115/3.0=26...(48) QG2 VAL 21 - HG13 ILE 90 OK 25 81 - 30 - ~10933=5, ~8141=3...(15) QD1 ILE 28 - HB3 GLU 63 OK 24 99 - 24 - ~9662=3, ~9050=2...(6) QD1 ILE 90 - HB3 GLU 101 OK 17 98 - 17 - 10118/3.0=2, 10118/3.0=2...(5) QD1 ILE 28 - HB2 GLU 94 OK 17 54 - 31 - 10115/3.0=8, 10118/3.0=7...(8) QG2 VAL 21 - HB3 GLU 101 OK 12 86 - 14 - 8881/4.0=2, 590/3.0=2...(5) QD1 ILE 28 - HB2 GLU 54 OK 12 94 - 12 - ~8339=2, 9052/3.0=1 QG2 VAL 21 - HB2 GLU 94 poor 9 43 - 20 - 10121/4.2=7, 10108/3.9=5...(4) QG2 VAL 21 - HB2 GLU 54 lone 6 81 - 8 - 10864/4.6=2 QD1 ILE 28 - HB3 GLU 101 lone 5 99 - 5 - QG2 VAL 21 - HB3 GLU 63 lone 3 87 - 4 - Peak 10463 from cnoeabs.peaks (8.00, 4.55, 57.10 ppm; 4.34 A): 2 out of 12 assignments used, quality = 0.57: HD22 ASN 68 + HA ASN 68 OK 39 40 - 98 - 4.4=93, 6904/3.0=25...(12) HD22 ASN 68 + HA ASP 65 OK 30 100 - 30 - 3.5/2009=6, 3.5/2010=6...(9) HD22 ASN 68 - HA ASP 18 lone 7 96 - 7 - 6915/4.7=1, 5.7/2008=1...(4) H GLY 32 - HA ASN 68 poor 4 39 - 10 - 6904/3.0=4, 2164/3.0=1...(4) H GLY 32 - HA ASP 65 lone 4 100 - 4 - 6407/4.6=1 H GLN 96 - HA ASP 65 lone 2 82 - 2 - H GLY 32 - HA ASP 18 lone 2 95 - 2 - H GLN 96 - HA ASN 68 lone 1 28 - 5 - 6904/3.0=2 H GLN 96 - HA ASP 18 lone 1 75 - 1 - HD22 ASN 85 - HA ASP 65 lone 1 91 - 1 - HD22 ASN 85 - HA ASN 68 lone 1 32 - 3 - 6904/3.0=1 HD22 ASN 85 - HA ASP 18 lone 1 84 - 1 - Peak 10464 from cnoeabs.peaks (7.67, 4.55, 57.10 ppm; 4.52 A): 4 out of 33 assignments used, quality = 0.74: H VAL 69 + HA ASP 65 OK 40 95 - 43 - 6920=10, 4.0/9800=8...(9) H VAL 69 + HA ASN 68 OK 35 35 - 100 - 3.6=100 HE21 GLN 19 + HA ASP 18 OK 19 61 - 32 - ~10304=9, 8856/4.7=8...(6) H VAL 69 + HA ASP 18 OK 17 89 - 19 - 6920=4, 4.0/9800=3...(9) H LEU 51 - HA ASP 18 poor 9 72 - 12 - 6658/3.0=3, ~6659=2...(4) HD21 ASN 20 - HA ASP 18 poor 8 67 - 13 - 8856/4.7=6, 10305/3.0=2...(4) QD PHE 79 - HA ASP 65 lone 8 92 - 8 - H LEU 51 - HA ASP 65 lone 7 79 - 9 - 2182/9800=1 H LYS 84 - HA ASP 65 lone 6 99 - 6 - H LEU 51 - HA ASN 68 poor 5 26 - 20 - 6905/3.0=6, 9780/4.4=4...(6) H GLU 54 - HA ASP 18 lone 5 72 - 7 - 6673/3.0=3, 4.6/490=1 H LYS 84 - HA ASP 18 lone 5 95 - 5 - 6673/3.0=1 HD21 ASN 20 - HA ASP 65 lone 4 73 - 6 - ~8113=1 QD PHE 79 - HA ASN 68 poor 4 33 - 13 - 6905/3.0=4, 9780/4.4=2...(4) H GLU 54 - HA ASP 65 lone 4 79 - 5 - 4.6/490=1 HD21 ASN 108 - HA ASP 18 lone 3 78 - 4 - HE22 GLN 96 - HA ASP 18 lone 3 77 - 4 - 8856/4.7=2 H LYS 84 - HA ASN 68 lone 3 39 - 7 - 6905/3.0=2 QD PHE 79 - HA ASP 18 lone 3 85 - 3 - HE3 TRP 16 - HA ASP 65 lone 2 97 - 2 - H GLU 94 - HA ASP 65 lone 2 92 - 3 - H GLU 94 - HA ASP 18 lone 2 85 - 3 - HE3 TRP 16 - HA ASN 68 lone 2 36 - 6 - 6905/3.0=2 H GLU 94 - HA ASN 68 lone 2 33 - 6 - 6905/3.0=2, 7186/4.4=1 HE3 TRP 16 - HA ASP 18 lone 2 91 - 2 - HE21 GLN 19 - HA ASP 65 lone 1 68 - 2 - HE22 GLN 96 - HA ASP 65 lone 1 84 - 2 - HD21 ASN 108 - HA ASP 65 lone 1 85 - 1 - HE21 GLN 19 - HA ASN 68 lone 1 21 - 3 - ~9779=1 H GLU 54 - HA ASN 68 lone 1 26 - 2 - HE22 GLN 96 - HA ASN 68 lone 0 29 - 2 - HD21 ASN 108 - HA ASN 68 lone 0 29 - 1 - HD21 ASN 20 - HA ASN 68 lone 0 24 - 1 - Peak 10465 from cnoeabs.peaks (4.53, 1.38, 18.12 ppm; 4.47 A): 2 out of 11 assignments used, quality = 0.94: HA ASP 65 + QB ALA 64 OK 90 92 - 98 - 4.6=92, 3.0/2002=29...(11) HA ASN 68 + QB ALA 64 OK 45 94 - 48 - 3.0/9695=16, ~6889=14...(9) HA TRP 60 - QB ALA 64 OK 32 95 - 35 - 3.0/2002=9, ~6837=5...(9) HA PRO 100 - QB ALA 64 OK 16 82 - 20 - 2803/2.9=4, ~2811=3...(7) HA LYS 88 - QB ALA 64 poor 8 79 - 10 - ~9689=1 HA GLN 89 - QB ALA 64 lone 7 87 - 8 - 3.6/10823=1 HA ALA 45 - QB ALA 64 lone 6 96 - 7 - 3.6/9693=3 HA ASP 18 - QB ALA 64 lone 6 82 - 7 - 2003/3.6=1, 3.0/6195=1 HA TYR 39 - QB ALA 64 lone 5 100 - 5 - 10354/2.9=1 HA GLN 19 - QB ALA 64 lone 4 75 - 5 - HA SER 4 - QB ALA 64 lone 1 65 - 2 - Peak 10466 from cnoeabs.peaks (7.01, 4.55, 57.10 ppm; 4.54 A): 0 out of 15 assignments used, low quality = 0.39: QD PHE 10 - HA ASP 65 OK 29 81 - 36 - 10728/3.0=6, 2.5/2006=6...(15) H LYS 58 - HA ASP 65 OK 15 100 - 15 - ~10752=3, 8423/3.0=3...(5) HE21 GLN 81 - HA ASP 65 lone 8 99 - 8 - 8423/3.0=2, 4.6/2006=1 QE PHE 99 - HA ASP 65 lone 7 70 - 10 - ~10845=2, ~11106=1 QD PHE 10 - HA ASN 68 poor 5 27 - 20 - 9778/3.0=3, 6928/3.6=3...(7) QD PHE 10 - HA ASP 18 lone 5 74 - 6 - 4.5/6087=2 QE PHE 99 - HA ASN 68 poor 4 22 - 18 - ~10157=3, ~9779=3...(7) H ALA 57 - HA ASP 65 lone 4 65 - 6 - HE21 GLN 81 - HA ASP 18 lone 3 93 - 3 - H LYS 58 - HA ASP 18 lone 2 96 - 2 - H LYS 58 - HA ASN 68 lone 2 40 - 5 - 9778/3.0=1 HE21 GLN 81 - HA ASN 68 lone 1 38 - 4 - QE PHE 99 - HA ASP 18 lone 1 63 - 2 - H ALA 57 - HA ASP 18 lone 1 59 - 2 - H ALA 57 - HA ASN 68 lone 1 21 - 3 - Peak 10468 from cnoeabs.peaks (-0.13, 0.80, 12.36 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.88: QD2 LEU 70 + QD1 ILE 67 OK 88 99 - 89 - 2.1/8429=23, ~9754=13...(42) Peak 10469 from cnoeabs.peaks (2.06, 0.80, 12.36 ppm; 3.94 A): 5 out of 8 assignments used, quality = 0.73: HB2 GLU 63 + QD1 ILE 67 OK 43 63 - 68 - 3.0/8433=13, 3.0/8433=13...(18) HG2 PRO 35 + QD1 ILE 67 OK 20 100 - 20 - 2.3/9750=3, 2.3/8433=3...(4) HG2 GLN 27 + QD1 ILE 67 OK 19 98 - 20 - 1.8/8433=3, 733/5.0=2...(6) HG3 GLU 110 + QD1 ILE 67 OK 17 71 - 24 - 1.8/8433=4, 3.0/2134=4...(10) HB2 GLN 49 + QD1 ILE 67 OK 11 100 - 11 - 3.9/2139=4, 4.5/9734=3, ~10906=1 HG3 GLN 50 - QD1 ILE 67 lone 8 95 - 9 - 3.9/9750=1 QE MET 92 - QD1 ILE 67 lone 6 87 - 7 - 11036=1 HB2 TYR 39 - QD1 ILE 67 lone 2 84 - 3 - Peak 10470 from cnoeabs.peaks (7.82, 1.25, 28.69 ppm; 5.24 A): 3 out of 4 assignments used, quality = 0.94: HD22 ASN 71 + HG12 ILE 67 OK 70 84 - 84 - ~8437=31, ~9735=27...(14) H ARG 66 + HG12 ILE 67 OK 65 96 - 68 - 9734/2.1=16, 4.6/2116=14...(18) HE22 GLN 49 + HG12 ILE 67 OK 38 95 - 40 - 8319=8, 9734/2.1=7...(10) H THR 37 - HG12 ILE 67 OK 29 100 - 29 - 9734/2.1=8, 9731/3.0=5...(6) Peak 10471 from cnoeabs.peaks (8.18, 4.51, 56.73 ppm; 4.68 A): 4 out of 10 assignments used, quality = 0.89: H LEU 70 + HA ASN 68 OK 67 99 - 68 - 6939/3.0=20, 6941/3.6=19...(11) H PHE 10 + HA ASN 68 OK 40 99 - 41 - 6934/3.6=9, 6906/3.0=7...(11) H VAL 29 + HA ASN 68 OK 32 98 - 33 - 6906/3.0=7, 6934/3.6=6...(10) H PHE 79 + HA ASN 68 OK 15 90 - 17 - 6934/3.6=5, 9994/3.0=4...(5) HE3 TRP 42 - HA ASN 68 lone 8 94 - 9 - 6906/3.0=2, 6934/3.6=2 H LEU 70 - HA ASP 65 poor 8 39 - 21 - 4.2/9801=5, 4.2/9800=4...(7) H PHE 10 - HA ASP 65 poor 6 39 - 16 - 6074/3.0=4, ~124=2...(5) H VAL 29 - HA ASP 65 lone 2 37 - 5 - HE3 TRP 42 - HA ASP 65 lone 2 34 - 5 - 10784/3.6=2 H PHE 79 - HA ASP 65 lone 1 31 - 3 - Peak 10472 from cnoeabs.peaks (0.43, 1.97, 31.29 ppm; 3.68 A): 5 out of 9 assignments used, quality = 0.94: QD1 LEU 70 + HB VAL 69 OK 83 100 - 83 - 8451/2.1=26, ~8577=20...(22) QD1 LEU 55 + HB VAL 69 OK 43 100 - 43 - 8451/2.1=13, 6951/4.4=7...(12) QD1 LEU 70 + HB2 GLN 27 OK 18 80 - 23 - 2.1/9819=3, ~9819=3...(10) QD1 LEU 70 + HB3 GLN 27 OK 18 79 - 23 - 2.1/9819=3, ~9819=3...(9) QD2 LEU 15 + HB VAL 69 OK 15 97 - 16 - 8451/2.1=5, 8450/2.1=3...(4) QD1 LEU 55 - HB2 GLN 27 lone 7 80 - 9 - QD1 LEU 55 - HB3 GLN 27 lone 7 79 - 8 - QD2 LEU 15 - HB2 GLN 27 lone 4 74 - 5 - 411/4.0=2 QD2 LEU 15 - HB3 GLN 27 lone 4 74 - 5 - 411/4.0=2 Peak 10473 from cnoeabs.peaks (1.17, 0.78, 22.09 ppm; 3.91 A): 5 out of 11 assignments used, quality = 0.91: HB2 LEU 12 + QG2 VAL 69 OK 54 98 - 55 - ~9814=12, 10839/2.1=11...(17) HD3 LYS 52 + QG2 VAL 69 OK 53 99 - 54 - 3.4/11169=9, 9416/8577=8...(17) QD1 LEU 36 + QG2 VAL 69 OK 32 93 - 34 - 11219/2.1=3, 8253/2.1=3...(13) HB2 LYS 98 + QG2 VAL 69 OK 22 90 - 24 - 3.0/11169=5, 3.5/10474=3...(6) HG3 ARG 66 + QG2 VAL 69 OK 21 63 - 33 - 3.8/8455=8, 2.8/9806=4...(11) HG2 LYS 84 - QG2 VAL 69 OK 16 63 - 25 - 3.0/8449=5, ~11217=3...(11) HD2 LYS 84 - QG2 VAL 69 OK 15 73 - 20 - 3.8/8449=4, 3.0/9806=3...(8) HG2 LYS 13 - QG2 VAL 69 OK 14 92 - 15 - 8803=2, 1.8/8803=1, 11219/2.1=1 HG3 LYS 13 - QG2 VAL 69 OK 14 92 - 15 - 8803=2, 1.8/8803=1, 11219/2.1=1 HG2 LYS 88 - QG2 VAL 69 OK 10 81 - 13 - 1.8/10076=2, 3.0/8449=2...(4) QG2 THR 5 - QG2 VAL 69 lone 2 68 - 2 - Peak 10474 from cnoeabs.peaks (1.10, 0.78, 22.09 ppm; 3.92 A): 3 out of 7 assignments used, quality = 0.94: HB2 LEU 51 + QG2 VAL 69 OK 74 100 - 75 - 3.1/11169=18...(26) HG LEU 51 + QG2 VAL 69 OK 67 97 - 70 - 2.1/11169=22...(22) HD3 LYS 98 + QG2 VAL 69 OK 27 95 - 28 - 3.0/11169=5, 1.8/2186=3...(10) HG3 ARG 66 - QG2 VAL 69 OK 23 68 - 34 - 3.8/8455=8, 2.8/9806=4...(12) QG2 THR 8 - QG2 VAL 69 OK 16 98 - 16 - 8022/4.2=2, 8042/2187=2...(5) HB VAL 14 - QG2 VAL 69 poor 9 84 - 10 - 2.1/11169=4 QG2 THR 5 - QG2 VAL 69 lone 2 63 - 2 - Peak 10480 from cnoeabs.peaks (7.31, 0.42, 25.38 ppm; 3.86 A): 2 out of 24 assignments used, quality = 0.93: HZ2 TRP 48 + QD1 LEU 70 OK 90 100 - 90 - 9338/2.1=26, 9330=25...(18) HZ2 TRP 48 + QD1 LEU 55 OK 31 84 - 37 - 9330=10, 2.8/9846=8...(11) QD PHE 99 - QD1 LEU 70 OK 25 98 - 26 - 9840/2.1=4, 9834/3.1=2...(9) HZ3 TRP 42 - QD1 LEU 70 OK 25 88 - 28 - 9840/2.1=4, 9834/3.1=4...(11) HZ PHE 10 - QD1 LEU 55 OK 17 84 - 21 - 10798/2.1=3, ~10793=3...(8) QD PHE 99 - QD1 LEU 55 OK 16 81 - 20 - 10168/2.1=3, ~11008=1...(6) QE PHE 79 - QD1 LEU 70 OK 16 100 - 16 - 9840/2.1=3, ~9839=2...(6) HZ PHE 10 - QD1 LEU 70 OK 13 100 - 13 - 9840/2.1=2, 3.8/10481=2...(6) HH2 TRP 42 - QD1 LEU 70 poor 8 63 - 12 - ~9840=2, ~9834=2...(6) QE PHE 79 - QD1 LEU 55 lone 7 84 - 8 - ~10837=1, 2.2/10483=1 HE3 TRP 60 - QD1 LEU 70 lone 7 98 - 7 - 9840/2.1=1 QE PHE 104 - QD1 LEU 70 lone 7 100 - 6 - 9840/2.1=1 HE3 TRP 60 - QD1 LEU 55 lone 5 80 - 6 - H ASN 20 - QD1 LEU 70 lone 5 100 - 5 - HZ3 TRP 42 - QD1 LEU 55 lone 5 69 - 7 - QE PHE 104 - QD1 LEU 55 lone 5 85 - 6 - HE3 TRP 80 - QD1 LEU 70 lone 5 98 - 5 - HE22 GLN 81 - QD1 LEU 70 lone 3 92 - 3 - HE3 TRP 80 - QD1 LEU 55 lone 3 81 - 4 - H ASN 20 - QD1 LEU 55 lone 2 85 - 3 - HE22 GLN 81 - QD1 LEU 55 lone 2 73 - 3 - HE22 GLN 50 - QD1 LEU 70 lone 2 61 - 3 - HE22 GLN 50 - QD1 LEU 55 lone 2 46 - 4 - HH2 TRP 42 - QD1 LEU 55 lone 2 47 - 4 - Peak 10481 from cnoeabs.peaks (7.07, 0.42, 25.38 ppm; 4.17 A): 4 out of 16 assignments used, quality = 0.92: HH2 TRP 48 + QD1 LEU 70 OK 82 100 - 82 - 2.5/9330=22, ~9338=19...(14) HH2 TRP 48 + QD1 LEU 55 OK 28 85 - 33 - 2.5/9330=9, 9331=6...(10) QD PHE 10 + QD1 LEU 70 OK 24 75 - 32 - ~9418=5, 2.5/9419=4...(11) QD PHE 10 + QD1 LEU 55 OK 20 57 - 35 - 11042/2.1=5, ~10793=3...(12) QE PHE 99 - QD1 LEU 70 OK 19 85 - 23 - 2.2/10480=3, ~9840=3...(8) QE PHE 40 - QD1 LEU 55 OK 18 83 - 22 - ~8902=4, ~9218=3...(8) QE PHE 40 - QD1 LEU 70 OK 17 99 - 17 - 9841/2.1=3, ~9841=2, ~10753=2 HE22 GLN 72 - QD1 LEU 70 OK 13 98 - 13 - 9870/8451=3, 9841/2.1=2...(4) HD21 ASN 68 - QD1 LEU 70 OK 13 93 - 14 - 8447/8451=2, 9841/2.1=2 QE PHE 99 - QD1 LEU 55 OK 13 66 - 19 - ~10168=2, ~10168=2...(4) HZ PHE 40 - QD1 LEU 70 OK 11 96 - 12 - 9841/2.1=3, ~9841=2 HZ PHE 40 - QD1 LEU 55 lone 8 77 - 10 - ~8353=2, 8265/8259=2, ~10884=1 HD21 ASN 68 - QD1 LEU 55 lone 7 74 - 10 - 8447/8451=1 HE22 GLN 72 - QD1 LEU 55 lone 7 80 - 9 - 9870/8451=2 H LYS 98 - QD1 LEU 70 poor 7 70 - 10 - 9841/2.1=3 H LYS 98 - QD1 LEU 55 lone 5 52 - 9 - Peak 10482 from cnoeabs.peaks (8.09, 0.42, 25.38 ppm; 4.31 A): 2 out of 8 assignments used, quality = 0.95: H LYS 52 + QD1 LEU 70 OK 90 100 - 90 - 8327/2.1=45, ~8330=23...(20) H LYS 52 + QD1 LEU 55 OK 53 85 - 62 - 3.0/9412=12, 4.0/10431=8...(20) H ASN 87 - QD1 LEU 70 OK 15 100 - 15 - 9838/2.1=6, 1490/9412=2...(7) H THR 8 - QD1 LEU 70 OK 14 87 - 16 - 9838/2.1=6, 1490/9412=1...(4) H ASN 87 - QD1 LEU 55 lone 7 85 - 8 - H THR 8 - QD1 LEU 55 lone 7 68 - 10 - H LEU 109 - QD1 LEU 70 lone 6 70 - 8 - 9838/2.1=3 H LEU 109 - QD1 LEU 55 lone 3 52 - 5 - Peak 10483 from cnoeabs.peaks (7.68, 0.42, 25.38 ppm; 4.44 A): 4 out of 14 assignments used, quality = 0.95: H VAL 69 + QD1 LEU 70 OK 72 100 - 72 - 4.0/8451=22, 4.7/6951=16...(13) H LEU 51 + QD1 LEU 70 OK 59 98 - 61 - 9839/2.1=13...(19) H VAL 69 + QD1 LEU 55 OK 42 85 - 49 - 4.0/8451=11, 4.7/6951=9...(14) H LEU 51 + QD1 LEU 55 OK 31 81 - 38 - 4.6/10482=6, ~9496=3...(16) QD PHE 79 - QD1 LEU 70 OK 27 100 - 27 - 9839/2.1=5, 6941/4.4=4...(9) H LYS 84 - QD1 LEU 70 OK 13 85 - 16 - 9839/2.1=2, 6941/4.4=2...(4) HE3 TRP 16 - QD1 LEU 70 OK 13 100 - 13 - 9839/2.1=2, 6941/4.4=2...(5) QD PHE 79 - QD1 LEU 55 OK 12 85 - 14 - 10837/2.1=2 H LYS 84 - QD1 LEU 55 OK 10 66 - 16 - 6696/4.5=1, 6713/4.7=1...(5) H TYR 39 - QD1 LEU 70 lone 7 81 - 9 - 9839/2.1=2, 6941/4.4=1 HE3 TRP 16 - QD1 LEU 55 lone 7 85 - 8 - 6.0/6163=2 H TYR 39 - QD1 LEU 55 lone 5 62 - 8 - 8889/8125=1, 6.5/10738=1 H GLU 94 - QD1 LEU 70 lone 4 63 - 7 - 6941/4.4=1 H GLU 94 - QD1 LEU 55 lone 3 47 - 6 - 6696/4.5=1 Peak 10484 from cnoeabs.peaks (1.51, -0.14, 20.06 ppm; 3.21 A): 5 out of 11 assignments used, quality = 0.91: HB3 LEU 51 + QD2 LEU 70 OK 66 84 - 78 - 3.1/9410=26, 3.0/9409=18...(19) QB ALA 73 + QD2 LEU 70 OK 62 96 - 65 - 8496=32, 2327/4.0=13...(14) HG LEU 12 + QD2 LEU 70 OK 14 94 - 15 - 2.1/10428=4, 8449/8577=2 HG2 PRO 43 + QD2 LEU 70 OK 12 77 - 15 - 1.8/2233=2 HB3 LYS 84 + QD2 LEU 70 OK 11 99 - 11 - 5.0/9418=1, 8449/8577=1 HG LEU 109 - QD2 LEU 70 lone 8 85 - 9 - 8070/9410=1, 2.1/8468=1 HB2 LEU 109 - QD2 LEU 70 poor 8 71 - 11 - 4.2/9902=1, 1477/9410=1 HD3 LYS 88 - QD2 LEU 70 lone 5 99 - 5 - HD2 LYS 88 - QD2 LEU 70 lone 5 99 - 5 - HD2 LYS 13 - QD2 LEU 70 lone 5 73 - 6 - HD3 LYS 13 - QD2 LEU 70 lone 5 73 - 6 - Peak 10485 from cnoeabs.peaks (1.71, -0.14, 20.06 ppm; 4.72 A): 3 out of 7 assignments used, quality = 0.96: HB3 ARG 66 + QD2 LEU 70 OK 80 100 - 80 - 9708/2.1=15, 3.0/9826=12...(35) HG LEU 55 + QD2 LEU 70 OK 62 75 - 83 - 2.1/8566=21, ~2228=12...(32) HG12 ILE 23 + QD2 LEU 70 OK 43 99 - 43 - 2.1/8935=18, 8932/9410=3...(12) HB VAL 25 - QD2 LEU 70 OK 28 100 - 28 - 2.1/10428=6, 8943/2.1=3...(10) HB3 LEU 36 - QD2 LEU 70 OK 26 70 - 37 - 3.1/9823=2, 1.8/2234=2...(19) HB3 LYS 88 - QD2 LEU 70 OK 13 88 - 15 - 8943/2.1=1, 3.7/10484=1 HB2 GLN 96 - QD2 LEU 70 lone 4 99 - 4 - Peak 10486 from cnoeabs.peaks (1.51, 4.59, 55.63 ppm; 4.43 A): 2 out of 12 assignments used, quality = 0.71: QB ALA 73 + HA ASN 71 OK 61 99 - 62 - 9896/3.6=16, 3.6/7040=16...(10) HG LEU 12 + HA ASN 71 OK 25 98 - 26 - 9857/3.6=10, ~10846=4...(6) HG LEU 109 - HA ASN 71 lone 7 92 - 7 - 9857/3.6=2, 3.7/2254=1 HB3 LYS 84 - HA ASN 71 lone 5 100 - 5 - 9857/3.6=2 HB3 LEU 51 - HA ASN 71 lone 5 75 - 6 - ~9851=1 HB2 LEU 109 - HA ASN 71 lone 4 61 - 7 - 4.2/10490=3, 3.0/2254=1 HD2 LYS 88 - HA ASN 71 lone 4 100 - 4 - HD3 LYS 88 - HA ASN 71 lone 4 100 - 4 - HG2 PRO 43 - HA ASN 71 lone 3 68 - 4 - HD3 LYS 13 - HA ASN 71 lone 2 63 - 4 - 3.0/9853=2 HD2 LYS 13 - HA ASN 71 lone 2 63 - 4 - 3.0/9853=2 HB3 LYS 58 - HA ASN 71 lone 1 61 - 2 - Peak 10487 from cnoeabs.peaks (7.55, 4.59, 55.63 ppm; 4.57 A): 3 out of 8 assignments used, quality = 0.73: HD22 ASN 87 + HA ASN 71 OK 46 100 - 46 - 1.7/2250=11, 7546/3.0=11...(8) H GLU 75 + HA ASN 71 OK 45 96 - 47 - 4.4/2339=20, 4.6/7040=14...(8) H LEU 83 + HA ASN 71 OK 10 87 - 12 - 4.6/10488=3, 7058/2339=2...(4) HD21 ASN 78 - HA ASN 71 poor 10 96 - 11 - 8515/9854=3, 2344/2339=2...(4) H GLN 86 - HA ASN 71 lone 6 98 - 6 - 3389/3.0=1 H ALA 95 - HA ASN 71 lone 3 99 - 3 - H GLN 49 - HA ASN 71 lone 3 90 - 3 - HZ2 TRP 42 - HA ASN 71 lone 1 59 - 2 - Peak 10488 from cnoeabs.peaks (8.48, 4.59, 55.63 ppm; 3.98 A): 5 out of 8 assignments used, quality = 0.78: H THR 74 + HA ASN 71 OK 60 99 - 62 - 7040=17, 4.0/2339=17...(9) H SER 9 + HA ASN 71 OK 15 91 - 17 - 6060=4, 4.6/8725=4...(6) H ASP 82 + HA ASN 71 OK 14 87 - 16 - 7004/3.6=5, 4.6/9853=3...(5) H HIS 7 + HA ASN 71 OK 14 99 - 14 - 4.0/2249=3, 7004/3.6=3...(4) H ALA 22 + HA ASN 71 OK 12 81 - 15 - 2.9/8132=4, 3.0/8133=4...(4) H ILE 28 - HA ASN 71 poor 8 71 - 12 - 3.0/2254=3, 4.8/9854=2 H ASN 78 - HA ASN 71 lone 7 73 - 10 - 7004/3.6=2, 4.7/10490=2...(4) H ASP 46 - HA ASN 71 lone 2 81 - 2 - Peak 10490 from cnoeabs.peaks (8.36, 4.59, 55.63 ppm; 4.62 A): 5 out of 6 assignments used, quality = 0.83: H ALA 73 + HA ASN 71 OK 61 90 - 68 - 7026/3.6=19...(11) H VAL 103 + HA ASN 71 OK 25 96 - 26 - 7003/3.6=7, 3.5/2254=7...(6) H GLU 110 + HA ASN 71 OK 17 100 - 16 - 7003/3.6=3, 6972/2.9=3...(4) H ILE 77 + HA ASN 71 OK 15 98 - 16 - 4.2/9854=3, 8486/2339=2...(7) H ASP 53 + HA ASN 71 OK 15 84 - 18 - 6972/2.9=5, 4.8/9854=3 H GLN 89 - HA ASN 71 lone 4 68 - 6 - 6.9/10091=1 Peak 10491 from cnoeabs.peaks (8.84, 2.28, 29.27 ppm; 4.46 A): 5 out of 15 assignments used, quality = 0.62: H GLU 101 + HB3 GLN 72 OK 31 96 - 32 - 7268/4.0=10, 4.6/2294=4...(10) H GLU 101 + HB3 GLU 75 OK 15 81 - 18 - 7266=2, 7266/1.8=2...(8) H GLU 101 + HB2 GLU 75 OK 15 81 - 18 - 7266/1.8=2, 7266=2...(8) H LYS 13 + HB3 GLN 72 OK 14 97 - 14 - 4.5/8773=4, 6116/8476=3 H ALA 64 + HB3 GLN 72 OK 13 99 - 13 - 9692/3.0=3, 9690/3.0=3, ~9691=1 H LYS 13 - HB3 GLU 75 lone 6 82 - 7 - 4.5/8773=1, 6116/8476=1 H LYS 13 - HB2 GLU 75 lone 6 82 - 7 - 4.5/8773=1, 6116/8476=1 H SER 105 - HB3 GLN 72 lone 3 85 - 4 - H ALA 64 - HB3 GLU 75 lone 3 86 - 4 - H ALA 64 - HB2 GLU 75 lone 3 85 - 4 - H SER 105 - HB3 GLU 75 lone 2 69 - 2 - H SER 105 - HB2 GLU 75 lone 2 69 - 2 - H ILE 23 - HB3 GLN 72 lone 2 68 - 2 - H ILE 23 - HB3 GLU 75 lone 1 53 - 2 - H ILE 23 - HB2 GLU 75 lone 1 53 - 2 - Peak 10493 from cnoeabs.peaks (4.19, 3.81, 55.20 ppm; 5.64 A): 4 out of 5 assignments used, quality = 0.93: HA GLN 72 + HA ALA 73 OK 89 99 - 89 - 7042/3.6=26, ~9896=19...(20) HA ALA 57 + HA ALA 73 OK 17 93 - 18 - 7042/3.6=8, 7027/3.0=3 HB THR 5 + HA ALA 73 OK 12 100 - 12 - 7042/3.6=3, 7027/3.0=2...(4) HA ALA 62 + HA ALA 73 OK 11 100 - 11 - 7042/3.6=3, 7027/3.0=3 HA HIS 59 - HA ALA 73 lone 8 88 - 9 - 7027/3.0=3, 7042/3.6=2 Peak 10494 from cnoeabs.peaks (4.21, 1.52, 17.64 ppm; 4.29 A): 4 out of 10 assignments used, quality = 0.90: HB THR 74 + QB ALA 73 OK 62 96 - 65 - 2340/3.6=20, 3.0/9892=13...(15) HA GLN 72 + QB ALA 73 OK 54 71 - 75 - 3.6/2328=21, 2.9/9896=18...(17) HA VAL 102 + QB ALA 73 OK 29 75 - 39 - 3.0/9896=7, ~7026=4...(14) HA VAL 29 + QB ALA 73 OK 23 87 - 26 - 3.5/9898=4, 3.0/9897=4...(9) HA ALA 47 - QB ALA 73 lone 9 95 - 9 - 3.6/2328=3, 7047/3.6=2 HA HIS 59 - QB ALA 73 lone 7 100 - 7 - 11081/9857=2, 7027/2.9=1 HB THR 5 - QB ALA 73 lone 7 90 - 7 - 7042/3.6=1, 10493/2.1=1 HA ALA 62 - QB ALA 73 lone 5 85 - 6 - 7027/2.9=1, 7042/3.6=1 HA SER 38 - QB ALA 73 lone 2 79 - 3 - HA3 GLY 106 - QB ALA 73 lone 1 88 - 2 - Peak 10495 from cnoeabs.peaks (0.76, 3.81, 55.20 ppm; 4.11 A): 8 out of 11 assignments used, quality = 0.92: QD2 LEU 109 + HA ALA 73 OK 40 100 - 40 - 8493/2.1=6, 2.1/2323=5...(16) QD1 ILE 23 + HA ALA 73 OK 36 100 - 36 - 8919=8, 8493/2.1=6...(12) HG2 LYS 52 + HA ALA 73 OK 33 71 - 47 - 1.8/9905=7, 8493/2.1=6...(14) QG2 VAL 69 + HA ALA 73 OK 32 93 - 35 - 8449/2.1=12, ~9789=6...(7) QD1 ILE 11 + HA ALA 73 OK 30 100 - 30 - 8919=6, 8493/2.1=6...(8) QG1 VAL 29 + HA ALA 73 OK 13 99 - 13 - 8493/2.1=3, ~10494=2...(5) QG2 ILE 28 + HA ALA 73 OK 13 90 - 15 - 8493/2.1=2, 8912=2...(6) QG2 ILE 90 + HA ALA 73 OK 10 91 - 11 - 8493/2.1=2, 10492/3.0=1...(5) HB3 LEU 55 - HA ALA 73 lone 10 99 - 10 - 8493/2.1=2, 1671/3.6=1 QG2 VAL 29 - HA ALA 73 poor 8 68 - 12 - ~8493=2, ~10494=2...(4) QD2 LEU 36 - HA ALA 73 lone 6 77 - 7 - 8493/2.1=1 Peak 10496 from cnoeabs.peaks (6.74, 4.05, 59.39 ppm; 4.78 A): 3 out of 5 assignments used, quality = 0.87: HD22 ASN 78 + HA GLU 75 OK 79 100 - 79 - 3.5/2358=29, 1.7/9986=26...(18) HE21 GLN 49 + HA GLU 75 OK 27 99 - 27 - 6569/3.0=4, 6569/3.0=4...(11) HE21 GLN 86 + HA GLU 75 OK 15 91 - 17 - 9944/3.0=3, 2483/2358=2...(10) HE21 GLN 89 - HA GLU 75 lone 9 100 - 9 - 9944/3.0=2 HD1 TRP 48 - HA GLU 75 lone 5 61 - 8 - 8482/9925=2, 9914/4.8=2...(4) Peak 10497 from cnoeabs.peaks (8.16, 4.05, 59.39 ppm; 4.51 A): 1 out of 8 assignments used, quality = 0.51: H PHE 79 + HA GLU 75 OK 51 100 - 52 - 4.6/2358=20, 4.6/2359=15...(6) H PHE 10 - HA GLU 75 lone 8 94 - 8 - 4.0/2358=2, 2396/4.8=2 H VAL 6 - HA GLU 75 lone 5 97 - 5 - H LEU 109 - HA GLU 75 lone 5 79 - 7 - 7135/4.8=1, 4.2/2358=1, 7134=1 H LEU 70 - HA GLU 75 lone 5 94 - 5 - 2396/4.8=1 HE3 TRP 42 - HA GLU 75 lone 5 99 - 5 - 2396/4.8=2 H VAL 29 - HA GLU 75 lone 2 59 - 4 - H HIS 111 - HA GLU 75 lone 2 91 - 2 - Peak 10498 from cnoeabs.peaks (7.91, 4.05, 59.39 ppm; 4.47 A): 2 out of 2 assignments used, quality = 0.80: H VAL 76 + HA GLU 75 OK 75 75 - 100 - 3.6=100 HE21 GLN 96 + HA GLU 75 OK 18 100 - 18 - 7065/3.0=2, ~7227=2...(10) Peak 10499 from cnoeabs.peaks (7.04, 2.27, 29.55 ppm; 3.64 A): 7 out of 35 assignments used, quality = 0.90: HE22 GLN 72 + HB3 GLN 72 OK 55 69 - 79 - 4.5=51, 7019/3.0=17...(11) QE PHE 99 + HB3 GLU 75 OK 25 98 - 26 - 9945/3.0=4, 9946/3.0=3...(12) QE PHE 99 + HB2 GLU 75 OK 25 98 - 26 - 9945/3.0=4, 9946/3.0=3...(12) HE22 GLN 72 + HB2 GLU 75 OK 24 85 - 28 - 9945/3.0=5, 9946/3.0=4...(11) HE22 GLN 72 + HB3 GLU 75 OK 24 85 - 28 - 9945/3.0=5, 9946/3.0=4...(11) QE PHE 99 + HB3 GLN 72 OK 20 83 - 25 - 10851=3, 2.2/10781=2...(14) QD PHE 10 + HB3 GLN 72 OK 18 86 - 21 - 5510/3.0=3, 7002/4.0=2...(11) QE PHE 40 - HB3 GLU 75 OK 13 77 - 17 - 9945/3.0=3, 9946/3.0=2...(9) QE PHE 40 - HB2 GLU 75 OK 13 77 - 17 - 9945/3.0=3, 9946/3.0=2...(8) HE21 GLN 81 - HB3 GLN 72 OK 11 85 - 14 - 4.6/2299=2, 4.6/2847=1...(6) HE21 GLN 81 - HB3 GLU 75 OK 11 99 - 11 - 9945/3.0=3, 9946/3.0=3 HE21 GLN 81 - HB2 GLU 75 OK 11 99 - 11 - 9945/3.0=3, 9946/3.0=3 QE PHE 40 - HB3 GLN 72 OK 11 61 - 18 - 10851=2, 2.2/10765=2...(6) HE21 GLN 81 - HB2 GLN 86 OK 10 82 - 13 - 10976/3.0=3, 3.5/3339=3...(4) HD21 ASN 68 - HB3 GLN 72 poor 9 77 - 12 - 9784/4.5=4, 9771/3.0=2...(5) QE PHE 99 - HB2 GLN 19 poor 9 75 - 12 - ~531=2, 2.2/10729=2...(6) H LYS 58 - HB2 GLU 75 lone 7 85 - 8 - 9945/3.0=3, 9946/3.0=2 H LYS 58 - HB3 GLU 75 lone 7 85 - 8 - 9945/3.0=3, 9946/3.0=2 QE PHE 99 - HB2 GLN 86 lone 6 80 - 7 - QD PHE 10 - HB3 GLU 75 lone 6 100 - 6 - 9945/3.0=1 QD PHE 10 - HB2 GLU 75 lone 6 100 - 6 - 9945/3.0=1 HE21 GLN 81 - HB2 GLN 19 lone 4 77 - 5 - HD21 ASN 68 - HB2 GLN 19 lone 4 69 - 6 - 9784/4.5=2, 6909/3.0=1 HE22 GLN 72 - HB2 GLN 86 lone 4 66 - 5 - HE22 GLN 72 - HB2 GLN 19 lone 4 61 - 6 - QD PHE 10 - HB2 GLN 19 lone 3 78 - 4 - QD PHE 10 - HB2 GLN 86 lone 3 84 - 3 - H LYS 58 - HB3 GLN 72 lone 3 69 - 4 - 3.6/2368=1 HD21 ASN 68 - HB2 GLU 75 lone 3 93 - 3 - HD21 ASN 68 - HB3 GLU 75 lone 3 93 - 3 - HD21 ASN 68 - HB2 GLN 86 lone 2 74 - 2 - H LYS 58 - HB2 GLN 86 lone 2 66 - 2 - QE PHE 40 - HB2 GLN 86 lone 1 59 - 2 - QE PHE 40 - HB2 GLN 19 lone 1 54 - 2 - H LYS 58 - HB2 GLN 19 lone 1 61 - 1 - Peak 10500 from cnoeabs.peaks (8.48, 2.59, 36.10 ppm; 5.11 A): 4 out of 8 assignments used, quality = 0.80: H THR 74 + HG3 GLU 75 OK 54 100 - 54 - 4.6/7064=21, 4.0/9948=13...(11) H ASP 82 + HG3 GLU 75 OK 32 96 - 34 - 4.6/7064=7, 10361/4.9=6...(9) H ASN 78 + HG3 GLU 75 OK 21 87 - 24 - 2357/3.8=10, 7056/4.9=3...(7) H LEU 55 + HG3 GLU 75 OK 21 70 - 30 - 3.6/2384=11, 4.6/6683=7...(7) H HIS 7 - HG3 GLU 75 lone 7 100 - 7 - 9887/9943=1 H ALA 22 - HG3 GLU 75 lone 7 92 - 7 - H ASP 46 - HG3 GLU 75 lone 5 65 - 8 - 3.6/9270=2, 3.9/1334=2...(4) H SER 9 - HG3 GLU 75 lone 4 79 - 4 - Peak 10501 from cnoeabs.peaks (2.27, 0.29, 21.33 ppm; 3.65 A): 4 out of 32 assignments used, quality = 0.94: HB2 GLU 75 + QG2 VAL 76 OK 63 100 - 63 - 4.6/7080=14, 9882=10...(22) HB3 GLU 75 + QG2 VAL 76 OK 63 100 - 63 - 4.6/7080=14, 9882=10...(22) HB3 GLN 72 + QG2 VAL 76 OK 38 98 - 39 - 3.0/9883=13, 9882=7...(10) HG2 GLN 96 + QG2 VAL 76 OK 27 100 - 27 - 3.5/2406=4, 9963/2.1=3...(13) HG2 GLN 72 - QG2 VAL 76 OK 26 79 - 33 - 4.1/9883=10, 3.0/9882=5...(7) HB2 GLN 86 - QG2 VAL 76 OK 16 100 - 16 - 9963/2.1=2, 1.8/2408=2...(6) HG2 GLN 89 - QG2 VAL 76 OK 15 93 - 15 - 9963/2.1=2, ~9963=2, 3.0/2408=1 HG2 GLN 86 - QG2 VAL 76 OK 14 92 - 16 - 3.5/11255=2, 3.0/2408=1...(5) HG3 GLN 89 - QG2 VAL 76 OK 12 79 - 15 - 9963/2.1=2, ~9963=2, 3.0/2408=1 HG3 GLU 54 - QG2 VAL 76 poor 10 100 - 10 - HG3 GLU 54 - QD2 LEU 55 poor 9 63 - 14 - 1652/4.5=6, 8343/8258=3 HG2 GLN 96 - QD2 LEU 55 poor 8 63 - 12 - 4.2/1659=1, ~2653=1 HG2 GLU 101 - QG2 VAL 76 lone 7 95 - 7 - 4.9/9965=1 HG3 GLU 101 - QG2 VAL 76 lone 7 94 - 7 - 4.9/9965=1 HG3 GLU 94 - QG2 VAL 76 lone 5 98 - 5 - HB3 GLN 49 - QG2 VAL 76 lone 5 96 - 5 - HB2 GLN 19 - QG2 VAL 76 lone 5 100 - 5 - HG2 GLN 49 - QG2 VAL 76 lone 3 71 - 5 - HB2 GLU 75 - QD2 LEU 55 lone 3 62 - 5 - 4.6/7080=1 HB3 GLU 75 - QD2 LEU 55 lone 3 62 - 5 - 4.6/7080=1 HB3 GLN 72 - QD2 LEU 55 lone 3 58 - 5 - HB3 GLN 49 - QD2 LEU 55 lone 2 57 - 4 - HG3 GLU 94 - QD2 LEU 55 lone 2 59 - 3 - HG2 GLN 72 - QD2 LEU 55 lone 2 43 - 4 - HB2 GLN 86 - QD2 LEU 55 lone 1 63 - 2 - HG2 GLU 101 - QD2 LEU 55 lone 1 55 - 2 - HG3 GLU 101 - QD2 LEU 55 lone 1 54 - 2 - HG2 GLN 49 - QD2 LEU 55 lone 1 38 - 3 - HG2 GLN 89 - QD2 LEU 55 lone 1 54 - 2 - HG2 GLN 86 - QD2 LEU 55 lone 1 53 - 2 - HB2 GLN 19 - QD2 LEU 55 lone 1 63 - 1 - HG3 GLN 89 - QD2 LEU 55 lone 1 43 - 2 - Peak 10502 from cnoeabs.peaks (7.30, 0.29, 21.33 ppm; 3.44 A): 9 out of 26 assignments used, quality = 0.91: QD PHE 99 + QG2 VAL 76 OK 51 100 - 51 - 10168=12, 2.2/10503=10...(14) QE PHE 79 + QG2 VAL 76 OK 32 100 - 32 - 2.2/11256=5, 9916/2.1=4...(10) QE PHE 104 + QG2 VAL 76 OK 28 100 - 29 - 2.2/10863=8, ~9918=5...(10) HE3 TRP 80 + QG2 VAL 76 OK 23 100 - 23 - 4.7/11103=5, 2.5/10783=4...(8) HZ2 TRP 48 + QG2 VAL 76 OK 15 96 - 16 - ~9919=4, ~8502=2...(6) HZ2 TRP 48 + QD2 LEU 55 OK 14 57 - 25 - 9330/2.1=6, ~9846=4...(8) HH2 TRP 42 + QG2 VAL 76 OK 11 79 - 14 - 2.5/11257=4, 4.3/10505=2 H ASN 20 + QG2 VAL 76 OK 11 100 - 11 - 4.6/6267=2, 8115/2.1=1 HZ3 TRP 42 + QG2 VAL 76 OK 10 75 - 14 - 2.5/10505=3, 4.3/11257=3...(4) QD PHE 99 - QD2 LEU 55 poor 9 63 - 15 - 10168=3, 10480/2.1=2...(4) HZ PHE 10 - QG2 VAL 76 lone 9 96 - 10 - 3.8/10503=2, 9916/2.1=1...(4) HE3 TRP 48 - QG2 VAL 76 lone 6 71 - 9 - 2.5/10984=2, ~10985=1 HE22 GLN 86 - QG2 VAL 76 lone 6 71 - 9 - 7517/2.1=1, ~7509=1 HZ PHE 10 - QD2 LEU 55 poor 6 57 - 11 - 3.8/10792=3, 2.2/10793=2...(4) HE3 TRP 60 - QG2 VAL 76 lone 5 100 - 5 - QE PHE 79 - QD2 LEU 55 lone 4 63 - 6 - HE22 GLN 81 - QG2 VAL 76 lone 4 81 - 5 - HE3 TRP 60 - QD2 LEU 55 lone 3 62 - 5 - HE3 TRP 80 - QD2 LEU 55 lone 3 63 - 4 - QE PHE 104 - QD2 LEU 55 lone 3 62 - 4 - H ASN 20 - QD2 LEU 55 lone 2 62 - 4 - 4.6/6267=1 HZ3 TRP 42 - QD2 LEU 55 lone 2 40 - 6 - HH2 TRP 42 - QD2 LEU 55 lone 2 43 - 5 - HE3 TRP 48 - QD2 LEU 55 lone 2 38 - 4 - 2.5/10984=1 HE22 GLN 81 - QD2 LEU 55 lone 1 44 - 2 - HE22 GLN 86 - QD2 LEU 55 lone 1 38 - 2 - Peak 10503 from cnoeabs.peaks (7.03, 0.29, 21.33 ppm; 3.75 A): 5 out of 14 assignments used, quality = 0.79: QE PHE 99 + QG2 VAL 76 OK 54 90 - 60 - 2.2/10168=13...(18) QD PHE 10 + QG2 VAL 76 OK 20 96 - 21 - 2.2/11255=4, 9922/3.2=3...(6) H LYS 58 + QD2 LEU 55 OK 20 56 - 36 - 9561/3.9=9, 9577/4.7=8...(11) HE22 GLN 72 + QG2 VAL 76 OK 17 70 - 25 - 5.4/9883=8, 1.7/10984=5...(7) QD PHE 10 + QD2 LEU 55 OK 13 56 - 23 - 10792=4, 2.2/11255=3...(9) H LYS 58 - QG2 VAL 76 lone 7 96 - 7 - 3.6/9961=1, 9922/3.2=1 QE PHE 99 - QD2 LEU 55 poor 6 51 - 12 - 2.2/10168=3, ~10915=1...(4) HE21 GLN 81 - QG2 VAL 76 lone 5 100 - 5 - QE PHE 40 - QD2 LEU 55 poor 5 30 - 16 - ~8902=3, ~9218=2...(7) HD21 ASN 68 - QG2 VAL 76 lone 4 81 - 5 - QE PHE 40 - QG2 VAL 76 lone 3 59 - 5 - HD21 ASN 68 - QD2 LEU 55 lone 2 44 - 5 - HE21 GLN 81 - QD2 LEU 55 lone 2 63 - 2 - HE22 GLN 72 - QD2 LEU 55 lone 1 37 - 4 - Peak 10504 from cnoeabs.peaks (6.87, 0.29, 21.33 ppm; 3.94 A): 4 out of 14 assignments used, quality = 0.65: HZ PHE 104 + QG2 VAL 76 OK 39 99 - 40 - 10863=12, 9918/2.1=11...(10) HH2 TRP 80 + QG2 VAL 76 OK 26 99 - 26 - 9918/2.1=7, 2.4/10783=6...(8) HD1 TRP 42 + QG2 VAL 76 OK 13 59 - 22 - 10714=4, 5.0/11257=3...(9) H ASP 65 + QD2 LEU 55 OK 12 57 - 21 - 4.6/8418=5, 8413=5...(7) H TRP 60 - QG2 VAL 76 lone 8 98 - 8 - 9918/2.1=2 H TRP 60 - QD2 LEU 55 poor 7 58 - 13 - 8413=2, 4.6/6801=2...(4) H ASP 65 - QG2 VAL 76 lone 6 96 - 6 - 9918/2.1=1 QD PHE 41 - QG2 VAL 76 lone 6 68 - 8 - 4.6/9235=2, 9918/2.1=2 HZ PHE 41 - QG2 VAL 76 lone 4 68 - 6 - 9918/2.1=2, 2.2/10984=1 HZ PHE 104 - QD2 LEU 55 lone 4 61 - 6 - 10863=1 HH2 TRP 80 - QD2 LEU 55 lone 3 60 - 5 - HD1 TRP 42 - QD2 LEU 55 lone 2 30 - 8 - 3.9/9239=1, 3.9/9239=1, 10714=1 QD PHE 41 - QD2 LEU 55 lone 2 35 - 5 - 4.6/9235=1 HZ PHE 41 - QD2 LEU 55 lone 1 35 - 3 - Peak 10505 from cnoeabs.peaks (8.14, 0.29, 21.33 ppm; 4.55 A): 5 out of 14 assignments used, quality = 0.69: H PHE 79 + QG2 VAL 76 OK 38 91 - 43 - 7135/3.2=11, 4.6/10837=9...(9) HE3 TRP 42 + QG2 VAL 76 OK 22 85 - 26 - 5.1/10714=5, 5.0/11257=4...(9) H LEU 109 + QG2 VAL 76 OK 15 98 - 15 - 7136/4.2=3, 4.7/2411=2...(5) H LEU 70 + QD2 LEU 55 OK 15 35 - 41 - 9487/2.1=11, ~2200=8...(13) H PHE 10 + QG2 VAL 76 OK 11 68 - 16 - 4.5/10503=4, 6.5/11255=2...(5) H PHE 79 - QD2 LEU 55 poor 8 52 - 16 - 4.6/10003=2, 4.6/6707=2...(5) H VAL 6 - QG2 VAL 76 lone 8 100 - 8 - H PHE 10 - QD2 LEU 55 poor 7 35 - 21 - 4.5/10792=4, 9487/2.1=3...(7) H LEU 70 - QG2 VAL 76 poor 7 68 - 11 - 2396/3.2=1, 9897/9904=1...(4) HE3 TRP 42 - QD2 LEU 55 poor 6 47 - 14 - 4.2/9239=2, 4.2/9239=2...(6) H HIS 111 - QG2 VAL 76 lone 5 100 - 5 - 4.6/2411=2 H LEU 109 - QD2 LEU 55 lone 3 59 - 6 - H VAL 6 - QD2 LEU 55 lone 3 63 - 4 - H HIS 111 - QD2 LEU 55 lone 2 63 - 2 - Peak 10506 from cnoeabs.peaks (2.17, 7.31, 131.10 ppm; 5.45 A): 6 out of 22 assignments used, quality = 0.88: HB VAL 102 + QE PHE 104 OK 62 78 - 80 - ~10925=24, ~10923=23...(14) HG3 GLN 96 + QE PHE 104 OK 34 60 - 57 - 10964/2.2=11, ~10959=11...(12) HG12 ILE 90 + QE PHE 79 OK 20 73 - 28 - 2.1/10509=13, ~10835=5...(7) HG3 GLN 27 + QE PHE 79 OK 17 95 - 18 - ~9011=4, ~11090=2...(5) HG3 GLN 27 + QE PHE 104 OK 16 83 - 19 - ~731=4, 10932/2.2=4...(6) HB VAL 102 + QE PHE 79 OK 13 90 - 15 - 2.1/8585=3, 4.0/10196=3...(5) HG3 GLN 96 - QE PHE 79 poor 9 71 - 13 - 4.2/11258=2, ~11260=1...(6) HB2 PRO 35 - QE PHE 79 lone 9 96 - 9 - ~5669=1, ~5669=1...(4) HB2 PRO 35 - QE PHE 104 lone 7 84 - 8 - 10932/2.2=2, ~10867=2 HG12 ILE 90 - QE PHE 104 poor 7 62 - 11 - 2.1/10509=6, 9484=1 HG2 GLU 94 - QE PHE 79 lone 6 91 - 7 - 10115/10509=3 HG2 GLU 94 - QE PHE 104 lone 6 79 - 8 - ~10860=2, 10115/10509=1 HB3 GLU 94 - QE PHE 104 lone 6 83 - 7 - ~10860=1 HG3 GLU 63 - QE PHE 104 lone 5 91 - 6 - 10932/2.2=1, ~10932=1 HG2 GLU 63 - QE PHE 104 lone 5 91 - 6 - 10932/2.2=1, ~10932=1 HB3 GLU 94 - QE PHE 79 lone 5 95 - 5 - HB3 GLU 54 - QE PHE 104 lone 4 75 - 5 - ~10860=1 HG3 GLU 63 - QE PHE 79 lone 4 100 - 4 - HG2 GLU 63 - QE PHE 79 lone 4 100 - 4 - HB3 GLU 54 - QE PHE 79 lone 4 87 - 4 - HG2 GLU 110 - QE PHE 104 lone 3 92 - 3 - HG2 GLU 110 - QE PHE 79 lone 2 100 - 2 - Peak 10507 from cnoeabs.peaks (0.93, 7.31, 131.10 ppm; 4.54 A): 11 out of 18 assignments used, quality = 0.95: QG1 VAL 76 + QE PHE 79 OK 49 98 - 50 - ~10837=9, 8483/2.2=7...(11) QG1 VAL 76 + QE PHE 104 OK 45 88 - 51 - 9918/2.2=13, ~10863=12...(10) QG1 VAL 14 + QE PHE 104 OK 33 81 - 41 - 11227/2.2=11, ~8818=10...(8) QG2 VAL 103 + QE PHE 104 OK 27 58 - 47 - ~10729=14, 10244/5.6=7...(12) HG3 LYS 52 + QE PHE 104 OK 19 88 - 22 - 11142/2.2=3, 11119/2.2=3...(8) QG1 VAL 14 + QE PHE 79 OK 19 93 - 21 - ~8816=6, 2.1/8817=4...(4) HG3 LYS 52 + QE PHE 79 OK 13 98 - 13 - 10836/2.2=3, 2.9/9433=1...(4) HG13 ILE 28 + QE PHE 79 OK 11 85 - 13 - 2.1/10509=4, 10836/2.2=2 HG13 ILE 28 + QE PHE 104 OK 11 73 - 14 - 9044/5.6=6, 2.1/10509=3 HB2 LEU 15 + QE PHE 104 OK 10 69 - 15 - ~8821=2, ~8824=2...(7) QG1 VAL 69 + QE PHE 79 OK 10 63 - 16 - ~2182=3, 2188/2.2=3...(5) QG2 THR 74 - QE PHE 79 poor 9 71 - 13 - 8483/2.2=3, ~9920=2...(5) QG2 ILE 67 - QE PHE 104 lone 6 67 - 8 - 11119/2.2=2, 11142/2.2=1 QG2 ILE 67 - QE PHE 79 lone 5 79 - 6 - 10836/2.2=2 HB2 LEU 15 - QE PHE 79 lone 5 81 - 6 - 10836/2.2=2 QG2 THR 74 - QE PHE 104 lone 5 60 - 8 - 9918/2.2=2 QG1 VAL 69 - QE PHE 104 lone 4 53 - 8 - 10862/2.2=1 QG2 VAL 103 - QE PHE 79 lone 3 69 - 4 - Peak 10508 from cnoeabs.peaks (0.85, 7.31, 131.10 ppm; 4.67 A): 6 out of 28 assignments used, quality = 0.95: QG2 VAL 102 + QE PHE 104 OK 65 89 - 73 - ~10925=17, ~10923=16...(17) QG1 VAL 103 + QE PHE 104 OK 41 78 - 53 - ~10729=15, 10233/5.6=10...(12) QD2 LEU 17 + QE PHE 104 OK 33 91 - 37 - 11147/2.2=6, 3.1/8541=4...(11) QD1 LEU 17 + QE PHE 104 OK 31 87 - 36 - 10938/2.2=5, 10300=4...(12) HD2 LYS 98 + QE PHE 79 OK 29 94 - 32 - ~10700=5, 1.8/10148=4...(12) QD1 LEU 12 + QE PHE 79 OK 28 100 - 28 - 2.1/10509=11, ~10835=7...(5) QD1 LEU 51 - QE PHE 79 OK 25 99 - 25 - ~1474=4, ~1466=4...(7) HD2 LYS 98 - QE PHE 104 OK 24 82 - 29 - 1.8/10148=4, 10147=3...(13) HB2 LYS 84 - QE PHE 79 OK 22 98 - 22 - 4.0/5673=3, ~3205=3...(9) QG2 VAL 102 - QE PHE 79 OK 18 99 - 19 - 2.1/8585=3...(6) QD1 LEU 12 - QE PHE 104 OK 17 92 - 18 - 2.1/10509=7, 10861/2.2=2...(4) HG LEU 15 - QE PHE 104 OK 16 90 - 18 - ~8821=3, 10938/2.2=3...(6) QD2 LEU 17 - QE PHE 79 OK 13 100 - 13 - 3.1/8541=1...(5) QD1 LEU 17 - QE PHE 79 OK 11 98 - 11 - 10300=1, 3.1/8541=1...(4) QD1 LEU 51 - QE PHE 104 lone 9 90 - 9 - QG2 ILE 11 - QE PHE 79 lone 8 100 - 8 - 8762/10509=1 QG2 VAL 25 - QE PHE 104 lone 8 92 - 8 - QG2 ILE 11 - QE PHE 104 lone 7 92 - 8 - 10865/2.2=1 QG2 VAL 25 - QE PHE 79 lone 7 100 - 7 - HG LEU 15 - QE PHE 79 lone 7 99 - 7 - ~10836=1 QG1 VAL 6 - QE PHE 104 lone 6 91 - 6 - QG2 VAL 6 - QE PHE 104 lone 6 88 - 6 - HB2 LYS 84 - QE PHE 104 lone 5 88 - 6 - QG1 VAL 103 - QE PHE 79 lone 4 90 - 4 - QD1 LEU 109 - QE PHE 104 lone 3 90 - 4 - QD1 LEU 109 - QE PHE 79 lone 3 99 - 3 - QG1 VAL 6 - QE PHE 79 lone 3 100 - 3 - QG2 VAL 6 - QE PHE 79 lone 3 98 - 3 - Peak 10509 from cnoeabs.peaks (0.65, 7.31, 131.10 ppm; 4.31 A): 0 out of 6 assignments used, low quality = 0.42: QD2 LEU 12 - QE PHE 79 OK 19 93 - 20 - 10835/2.2=8, 8078/4.4=2...(6) QD1 ILE 90 - QE PHE 79 OK 19 97 - 19 - 10685=7, 10835/2.2=4...(6) QD2 LEU 12 - QE PHE 104 OK 12 81 - 15 - 8526/8585=2...(8) QD1 ILE 90 - QE PHE 104 poor 9 86 - 10 - 10685=4, 8522/8521=2 QD1 ILE 28 - QE PHE 79 poor 7 65 - 10 - 10685=2, ~10836=1, 2.1/10507=1 QD1 ILE 28 - QE PHE 104 poor 6 55 - 11 - 8180/5.6=3, 10685=2...(4) Peak 10510 from cnoeabs.peaks (0.57, 7.31, 131.10 ppm; 5.03 A): 3 out of 8 assignments used, quality = 0.93: QD2 LEU 83 + QE PHE 79 OK 79 99 - 80 - 10839/2.2=22, ~10835=16...(15) QD1 LEU 83 + QE PHE 79 OK 54 75 - 72 - ~10839=18, 2.1/10593=14...(15) QD1 ILE 77 + QE PHE 79 OK 29 96 - 30 - 10839/2.2=6, 9969=5...(6) HB2 PRO 43 - QE PHE 79 OK 17 98 - 17 - 10839/2.2=5, 11096/4.4=4...(4) QD2 LEU 83 - QE PHE 104 OK 13 90 - 14 - 10247/4.4=2, 10247/4.4=2...(6) QD1 ILE 77 - QE PHE 104 OK 12 85 - 15 - 9969=3, ~9967=2, 3.2/10989=1 HB2 PRO 43 - QE PHE 104 lone 7 87 - 8 - ~11129=1, ~9247=1 QD1 LEU 83 - QE PHE 104 poor 7 64 - 11 - 2.1/10593=2, 2.1/10587=1...(5) Peak 10511 from cnoeabs.peaks (-0.03, 7.31, 131.10 ppm; 5.35 A): 4 out of 4 assignments used, quality = 0.89: QB ALA 95 + QE PHE 104 OK 52 91 - 57 - 11120/2.2=26...(5) QB ALA 95 + QE PHE 79 OK 45 100 - 46 - 10838/2.2=14, 2.1/8521=9...(9) HB VAL 21 + QE PHE 104 OK 36 90 - 40 - 11120/2.2=14, ~10863=11...(7) HB VAL 21 + QE PHE 79 OK 35 99 - 35 - 10838/2.2=11, ~10837=9...(6) Peak 10512 from cnoeabs.peaks (5.10, 6.81, 114.33 ppm; 5.05 A): 3 out of 4 assignments used, quality = 0.81: HA ASN 20 + HZ2 TRP 80 OK 60 99 - 61 - 3.0/8114=27, ~8861=16...(12) HA PHE 99 + HZ2 TRP 80 OK 47 99 - 47 - 10726/2.5=10, ~10845=7...(15) HA VAL 25 + HZ2 TRP 80 OK 11 99 - 11 - 10726/2.5=3...(5) HA ASP 46 - HZ2 TRP 80 lone 8 77 - 10 - 11243/2.5=2, 9245/8563=2...(5) Peak 10513 from cnoeabs.peaks (4.49, 6.81, 114.33 ppm; 4.38 A): 3 out of 11 assignments used, quality = 0.67: HA TRP 60 + HZ2 TRP 80 OK 50 95 - 53 - 10454=17, 10514/2.8=9...(12) HA GLN 19 + HZ2 TRP 80 OK 23 100 - 23 - 3.6/8114=20 HA PRO 100 + HZ2 TRP 80 OK 14 100 - 14 - 4.8/10512=7, 2801/6.5=3...(4) HA ALA 45 - HZ2 TRP 80 lone 4 93 - 4 - ~10908=1, 4.9/10512=1 HA LYS 88 - HZ2 TRP 80 lone 3 100 - 3 - HA GLN 89 - HZ2 TRP 80 lone 3 99 - 3 - HA ASN 68 - HZ2 TRP 80 lone 3 96 - 3 - HA SER 107 - HZ2 TRP 80 lone 2 97 - 2 - HA SER 9 - HZ2 TRP 80 lone 2 85 - 3 - 10792/2.8=1 HA SER 4 - HZ2 TRP 80 lone 2 100 - 2 - HA TYR 39 - HZ2 TRP 80 lone 2 77 - 2 - Peak 10515 from cnoeabs.peaks (3.87, 6.88, 124.11 ppm; 5.72 A): 3 out of 9 assignments used, quality = 0.93: HD3 PRO 43 + HH2 TRP 80 OK 86 100 - 87 - 11129=36, 1.8/9247=33...(10) HA GLN 81 + HH2 TRP 80 OK 33 100 - 33 - 10661/2.4=16...(4) HA ILE 61 + HH2 TRP 80 OK 27 75 - 36 - 2.9/6790=8, ~6794=6...(9) HA VAL 69 - HH2 TRP 80 lone 7 100 - 7 - 1201/9247=1 HB3 SER 107 - HH2 TRP 80 lone 6 93 - 7 - 10897/2.4=1 HB2 SER 107 - HH2 TRP 80 lone 6 88 - 7 - 10897/2.4=1 HB3 SER 4 - HH2 TRP 80 lone 4 100 - 4 - HA GLU 94 - HH2 TRP 80 lone 4 100 - 4 - HA3 GLY 32 - HH2 TRP 80 lone 2 71 - 3 - Peak 10517 from cnoeabs.peaks (2.78, 6.81, 114.33 ppm; 6.00 A): 6 out of 8 assignments used, quality = 0.87: HE3 LYS 84 + HZ2 TRP 80 OK 69 97 - 71 - 1.8/10517=27, ~10906=21...(7) HG2 GLN 81 + HZ2 TRP 80 OK 26 100 - 26 - 10650/4.3=10...(4) HD2 ARG 66 + HZ2 TRP 80 OK 17 98 - 17 - 10907/2.5=5, ~11244=5...(4) HE3 LYS 52 + HZ2 TRP 80 OK 15 91 - 16 - ~11244=5, 10907/2.5=4, 11007=2 HB2 ASP 18 + HZ2 TRP 80 OK 11 61 - 18 - 1.8/10517=7, ~10514=5...(5) HB2 TRP 48 + HZ2 TRP 80 OK 10 100 - 10 - 10907/2.5=3, 8627/5.0=2 HB2 PHE 10 - HZ2 TRP 80 poor 9 65 - 13 - 11242/2.5=3, 11007=2...(4) HB2 ASN 108 - HZ2 TRP 80 lone 7 100 - 7 - 10907/2.5=1 Peak 10525 from cnoeabs.peaks (7.53, 3.69, 57.82 ppm; 3.81 A): 1 out of 8 assignments used, quality = 0.99: * H LEU 83 + HA LEU 83 OK 99 99 - 100 - 3.0=100 H GLU 75 - HA LEU 83 OK 29 100 - 29 - 10555/3.0=4, 10589/3.8=4...(12) H GLN 86 - HA LEU 83 OK 22 79 - 29 - 10021=7, 10589/3.8=3...(10) H ALA 95 - HA LEU 83 OK 15 100 - 15 - 7190/3.6=3, 10555/3.0=2...(6) HZ2 TRP 42 - HA LEU 83 OK 14 89 - 15 - 10589/3.8=3, 2.5/10695=3...(7) H GLN 49 - HA LEU 83 lone 5 59 - 9 - 4.6/11197=5 HD21 ASN 78 - HA LEU 83 lone 4 71 - 5 - HD22 ASN 87 - HA LEU 83 lone 4 94 - 4 - Peak 10530 from cnoeabs.peaks (3.69, 3.69, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 83 + HA LEU 83 OK 100 100 - 100 Peak 10532 from cnoeabs.peaks (2.28, 3.69, 57.82 ppm; 4.47 A): 5 out of 15 assignments used, quality = 0.91: HG2 GLN 86 + HA LEU 83 OK 49 99 - 50 - 3.5/10030=10...(16) HB2 GLN 86 + HA LEU 83 OK 47 98 - 48 - 4.6/10030=8, 4.0/10021=8...(14) HB3 GLU 75 + HA LEU 83 OK 34 100 - 34 - 4.0/10525=5, ~7064=4...(16) HB2 GLU 75 + HA LEU 83 OK 34 99 - 34 - 4.0/10525=5, ~7064=4...(16) HG2 GLN 96 + HA LEU 83 OK 27 98 - 27 - 3.5/10957=3, 1.8/2670=2...(14) HB3 GLN 72 - HA LEU 83 OK 19 100 - 19 - 8476/3.8=4, ~2280=4...(5) HG3 GLU 94 - HA LEU 83 OK 15 87 - 18 - ~2615=3, 2622/3.0=3...(6) HB3 GLN 49 - HA LEU 83 OK 14 82 - 17 - 4.3/11197=8...(3) HG3 GLU 54 - HA LEU 83 OK 13 95 - 13 - 1646/3.6=2, 5.2/10559=2...(4) HG2 GLN 72 - HA LEU 83 OK 12 95 - 12 - 9880/3.8=4, 10567/3.8=1 HG2 GLN 49 - HA LEU 83 OK 10 90 - 11 - 1380/11197=2, 1380/11197=2 HG2 GLN 89 - HA LEU 83 poor 9 75 - 12 - 10567/3.8=2 HB2 GLN 19 - HA LEU 83 lone 6 96 - 6 - HG2 GLU 101 - HA LEU 83 lone 5 100 - 5 - HG3 GLU 101 - HA LEU 83 lone 5 100 - 5 - Peak 10533 from cnoeabs.peaks (1.56, 3.69, 57.82 ppm; 3.81 A): 1 out of 15 assignments used, quality = 1.00: HB3 LEU 83 + HA LEU 83 OK 100 100 - 100 - 3.0=100 HD3 LYS 88 - HA LEU 83 OK 40 67 - 59 - 3.7/10061=7, 6.0/11197=7...(25) HD2 LYS 88 - HA LEU 83 OK 40 67 - 59 - 3.7/10061=7, 6.0/11197=7...(25) HG13 ILE 77 - HA LEU 83 OK 36 95 - 38 - 2.1/10536=6, 2460/3.8=3...(18) HB3 LYS 84 - HA LEU 83 OK 27 61 - 44 - 3227/3.6=7, 3.0/10535=4...(24) HB3 LYS 58 - HA LEU 83 OK 23 100 - 23 - 3.6/9565=3, 3.0/9563=3...(8) QB ALA 73 - HA LEU 83 OK 16 75 - 22 - 8494/3.8=4, ~7037=2...(10) QB ALA 62 - HA LEU 83 OK 13 92 - 14 - 3.7/6821=3, 8392/3.7=2 HG LEU 36 - HA LEU 83 OK 12 99 - 12 - 2.1/9162=2, 2.1/9163=2...(4) HG LEU 12 - HA LEU 83 poor 9 80 - 11 - 223/3.8=2, 10547/3.0=1...(4) HB2 ARG 66 - HA LEU 83 poor 8 71 - 12 - 1.8/2042=2, 3.9/6851=1, ~11175=1 HB3 LEU 109 - HA LEU 83 lone 8 100 - 8 - HG LEU 109 - HA LEU 83 lone 8 90 - 9 - 7453/3.6=1, 223/3.8=1 HG3 ARG 44 - HA LEU 83 lone 4 96 - 4 - HG2 ARG 44 - HA LEU 83 lone 4 95 - 4 - Peak 10534 from cnoeabs.peaks (1.35, 3.69, 57.82 ppm; 3.71 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 83 + HA LEU 83 OK 100 100 - 100 - 3.7=100 HG3 LYS 88 + HA LEU 83 OK 51 77 - 66 - 10075/3.8=12...(25) HD3 LYS 84 - HA LEU 83 OK 36 92 - 39 - 7448/3.6=4, 1.8/10535=4...(15) HG3 LYS 84 - HA LEU 83 OK 34 87 - 39 - 7448/3.6=5, 1.8/10535=4...(15) HD3 LYS 58 - HA LEU 83 OK 30 99 - 31 - 9565=5, 3.0/9563=3...(12) QB ALA 64 - HA LEU 83 OK 12 87 - 14 - 2.9/6830=2, 8409/3.0=2...(4) HG3 LYS 31 - HA LEU 83 OK 11 93 - 12 - ~11176=1, 10544/3.0=1...(5) QB ALA 93 - HA LEU 83 lone 4 59 - 7 - 3.6/10559=2, 10097/3.0=1 HG LEU 17 - HA LEU 83 lone 3 73 - 4 - QB ALA 3 - HA LEU 83 lone 1 69 - 1 - Peak 10535 from cnoeabs.peaks (1.23, 3.69, 57.82 ppm; 3.95 A): 2 out of 8 assignments used, quality = 0.99: HB2 LEU 83 + HA LEU 83 OK 98 98 - 100 - 3.0=100 HG2 LYS 88 + HA LEU 83 OK 55 79 - 70 - 4.9/11197=10...(28) HG2 LYS 84 - HA LEU 83 OK 40 92 - 44 - 1.8/10534=5, 7454/3.6=5...(15) HD2 LYS 84 - HA LEU 83 OK 36 85 - 43 - 1.8/10534=5, 7454/3.6=4...(15) HG13 ILE 23 - HA LEU 83 OK 35 100 - 36 - 10545/3.0=5, 8933/3.8=5...(14) HG12 ILE 67 - HA LEU 83 OK 16 89 - 17 - 2.1/9750=3, 10545/3.0=2...(7) HD2 LYS 52 - HA LEU 83 OK 12 94 - 13 - 10545/3.0=2, 10563/3.8=1 HB3 LEU 15 - HA LEU 83 lone 9 100 - 9 - 7454/3.6=1, 10545/3.0=1 Peak 10536 from cnoeabs.peaks (0.56, 3.69, 57.82 ppm; 3.02 A): 4 out of 4 assignments used, quality = 0.87: QD2 LEU 83 + HA LEU 83 OK 71 100 - 71 - 3.8=49, 10589/3.0=10...(14) QD1 LEU 83 + HA LEU 83 OK 40 59 - 68 - 3.8=49, 2.1/10579=13...(11) QD1 ILE 77 + HA LEU 83 OK 19 88 - 22 - 10550/3.0=4, 10552/3.0=3...(8) HB2 PRO 43 + HA LEU 83 OK 11 90 - 12 - 10550/3.0=2, 10552/3.0=2...(5) Peak 10541 from cnoeabs.peaks (3.68, 1.35, 26.27 ppm; 4.43 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 83 + HG LEU 83 OK 100 100 - 100 - 3.7=100 HB3 PHE 79 + HG LEU 83 OK 75 97 - 77 - ~10839=13, 11096/2.1=12...(20) HA GLU 63 - HG LEU 83 OK 42 100 - 43 - ~11200=6, 10579/2.1=5...(15) HA GLN 96 - HG LEU 83 OK 21 96 - 22 - 3.0/10137=3, 10579/2.1=3...(10) HA GLN 50 - HG LEU 83 OK 21 94 - 22 - ~10594=5, 10579/2.1=3...(6) HA2 GLY 97 - HG LEU 83 OK 20 96 - 21 - 10579/2.1=2, 10575/2.1=2...(10) HD2 PRO 35 - HG LEU 83 OK 20 96 - 20 - 10579/2.1=2, 10575/2.1=2...(8) HA LEU 55 - HG LEU 83 OK 10 82 - 13 - 10579/2.1=1, 10542/3.0=1...(6) HB3 SER 34 - HG LEU 83 lone 7 81 - 8 - 4.9/11131=1 HB3 SER 9 - HG LEU 83 lone 5 73 - 7 - HB3 SER 38 - HG LEU 83 lone 5 92 - 5 - HB2 SER 9 - HG LEU 83 lone 5 70 - 6 - Peak 10542 from cnoeabs.peaks (3.69, 1.56, 40.25 ppm; 4.10 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 83 + HB3 LEU 83 OK 100 100 - 100 - 3.0=100 HB3 PHE 79 + HB3 LEU 83 OK 68 94 - 73 - 10579/3.1=10, ~10839=9...(25) HA GLU 63 - HB3 LEU 83 OK 39 99 - 40 - 10546/1.8=4, ~11200=4...(15) HA GLN 50 - HB3 LEU 83 OK 23 97 - 24 - ~11197=4, ~10594=3...(10) HD2 PRO 35 - HB3 LEU 83 OK 19 99 - 19 - 10546/1.8=2, 10579/3.1=2...(7) HA GLN 96 - HB3 LEU 83 OK 19 99 - 19 - 3.0/11175=2, 10579/3.1=2...(10) HA2 GLY 97 - HB3 LEU 83 OK 18 93 - 20 - 10546/1.8=2, 1.8/10554=2...(11) HA LEU 55 - HB3 LEU 83 OK 12 88 - 14 - 10546/1.8=1, 10579/3.1=1 HB3 SER 34 - HB3 LEU 83 lone 5 73 - 7 - HB3 SER 38 - HB3 LEU 83 lone 5 96 - 5 - HB3 SER 9 - HB3 LEU 83 lone 4 65 - 5 - HB2 SER 9 - HB3 LEU 83 lone 3 61 - 5 - Peak 10543 from cnoeabs.peaks (1.55, 1.56, 40.25 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HB3 LEU 83 + HB3 LEU 83 OK 99 99 - 100 Peak 10544 from cnoeabs.peaks (1.35, 1.56, 40.25 ppm; 3.50 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 83 + HB3 LEU 83 OK 100 100 - 100 - 3.0=100 HG3 LYS 88 + HB3 LEU 83 OK 61 81 - 76 - 10075/3.1=14, ~10072=7...(38) HD3 LYS 84 - HB3 LEU 83 OK 41 90 - 46 - 10548/1.8=4, 1.8/10545=4...(18) HG3 LYS 84 - HB3 LEU 83 OK 40 84 - 48 - 1.8/10545=5, 5.1/10558=5...(20) HD3 LYS 58 - HB3 LEU 83 OK 32 98 - 32 - 1818=4, 9565/3.0=3...(13) HG3 LYS 31 - HB3 LEU 83 OK 14 91 - 15 - ~11176=2, 10548/1.8=2...(6) QB ALA 64 - HB3 LEU 83 OK 13 84 - 15 - 8409=2, 5.0/10542=2...(5) HG LEU 17 - HB3 LEU 83 lone 4 70 - 5 - QB ALA 93 - HB3 LEU 83 lone 4 63 - 5 - 3.6/10558=1, 10097/4.0=1 HB3 LYS 98 - HB3 LEU 83 lone 1 59 - 2 - QB ALA 3 - HB3 LEU 83 lone 1 65 - 1 - Peak 10545 from cnoeabs.peaks (1.24, 1.56, 40.25 ppm; 3.44 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 83 + HB3 LEU 83 OK 100 100 - 100 - 1.8=100 HG13 ILE 23 - HB3 LEU 83 OK 41 99 - 41 - 1.8/11175=4, 8933/3.1=4...(18) HG2 LYS 84 - HB3 LEU 83 OK 33 73 - 46 - 5.1/10558=5, 1.8/10544=5...(20) HD2 LYS 84 - HB3 LEU 83 OK 27 63 - 43 - 1.8/10544=5, 2.9/10544=3...(18) HG12 ILE 67 - HB3 LEU 83 OK 18 99 - 18 - ~10570=2, ~2136=1...(9) HD2 LYS 52 - HB3 LEU 83 OK 11 100 - 11 - HB3 LEU 15 - HB3 LEU 83 lone 8 98 - 8 - HB ILE 61 - HB3 LEU 83 poor 7 68 - 10 - ~9625=1 HG12 ILE 28 - HB3 LEU 83 lone 3 73 - 4 - Peak 10546 from cnoeabs.peaks (3.69, 1.24, 40.25 ppm; 4.28 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 83 + HB2 LEU 83 OK 100 100 - 100 - 3.0=100 HB3 PHE 79 + HB2 LEU 83 OK 70 94 - 75 - 10579/3.1=10, ~10839=10...(24) HA GLU 63 - HB2 LEU 83 OK 41 99 - 42 - 10542/1.8=5, ~11200=4...(17) HA GLN 50 - HB2 LEU 83 OK 25 97 - 25 - ~11197=5, ~10594=4...(10) HD2 PRO 35 - HB2 LEU 83 OK 20 99 - 20 - 10542/1.8=3, 1.8/11132=2...(10) HA2 GLY 97 - HB2 LEU 83 OK 20 93 - 21 - 1.8/11132=2, 10542/1.8=2...(11) HA GLN 96 - HB2 LEU 83 OK 19 99 - 20 - 10542/1.8=2, 10579/3.1=2...(11) HA LEU 55 - HB2 LEU 83 OK 12 88 - 13 - 10542/1.8=2, 10579/3.1=1 HB3 SER 34 - HB2 LEU 83 lone 6 73 - 8 - 4.9/11132=1 HB3 SER 38 - HB2 LEU 83 lone 5 96 - 5 - HB3 SER 9 - HB2 LEU 83 lone 4 65 - 6 - HB2 SER 9 - HB2 LEU 83 lone 4 61 - 6 - Peak 10547 from cnoeabs.peaks (1.55, 1.24, 40.25 ppm; 3.58 A): 3 out of 14 assignments used, quality = 1.00: HB3 LEU 83 + HB2 LEU 83 OK 99 99 - 100 - 1.8=100 HD2 LYS 88 + HB2 LEU 83 OK 57 82 - 70 - 10085/3.1=9, 3.7/11176=8...(39) HD3 LYS 88 + HB2 LEU 83 OK 57 82 - 70 - 10085/3.1=9, 3.7/11176=8...(39) HB3 LYS 84 - HB2 LEU 83 OK 35 77 - 46 - 3227/4.2=6, 3.0/10548=3...(27) HG13 ILE 77 - HB2 LEU 83 OK 35 85 - 41 - 2.1/10550=7, ~10552=4...(18) QB ALA 73 - HB2 LEU 83 OK 20 88 - 23 - 8494/3.1=6, ~8490=3...(11) HB3 LYS 58 - HB2 LEU 83 OK 20 100 - 20 - 3.6/10548=2, 10533/3.0=2...(9) HG LEU 12 - HB2 LEU 83 OK 16 92 - 18 - 223/3.1=3, ~207=2...(8) HG LEU 36 - HB2 LEU 83 OK 14 94 - 15 - ~10874=2, ~10873=1...(8) HG LEU 109 - HB2 LEU 83 OK 11 98 - 11 - 223/3.1=1, 7453/4.2=1 HB3 LEU 109 - HB2 LEU 83 lone 10 100 - 10 - QB ALA 62 - HB2 LEU 83 lone 6 81 - 8 - 8392/3.0=2 HG3 ARG 44 - HB2 LEU 83 lone 4 88 - 4 - HG2 ARG 44 - HB2 LEU 83 lone 4 85 - 4 - Peak 10548 from cnoeabs.peaks (1.35, 1.24, 40.25 ppm; 3.74 A): 5 out of 10 assignments used, quality = 1.00: HG LEU 83 + HB2 LEU 83 OK 100 100 - 100 - 3.0=100 HG3 LYS 88 + HB2 LEU 83 OK 58 71 - 81 - 10075/3.1=14...(39) HB2 LYS 88 + HB2 LEU 83 OK 52 63 - 82 - 10072/3.1=14, ~10073=12...(38) HD3 LYS 84 + HB2 LEU 83 OK 46 95 - 49 - 10544/1.8=5, 2554/3.1=4...(21) HG3 LYS 84 + HB2 LEU 83 OK 45 91 - 50 - 10544/1.8=5, 2554/3.1=4...(23) HD3 LYS 58 - HB2 LEU 83 OK 31 100 - 31 - 10544/1.8=4, 9565/3.0=4...(12) HG3 LYS 31 - HB2 LEU 83 OK 17 96 - 18 - 3.0/11176=3, 10544/1.8=2...(8) QB ALA 64 - HB2 LEU 83 OK 15 91 - 16 - 2.1/9687=2, 8409/1.8=2...(5) HG LEU 17 - HB2 LEU 83 lone 5 79 - 6 - QB ALA 3 - HB2 LEU 83 lone 1 75 - 1 - Peak 10549 from cnoeabs.peaks (1.24, 1.24, 40.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 83 + HB2 LEU 83 OK 100 100 - 100 Peak 10550 from cnoeabs.peaks (0.56, 1.24, 40.25 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 83 + HB2 LEU 83 OK 100 100 - 100 - 3.1=100 QD1 ILE 77 - HB2 LEU 83 OK 30 82 - 36 - 10552/1.8=6, 10536/3.0=4...(16) HB2 PRO 43 - HB2 LEU 83 OK 18 85 - 21 - 10552/1.8=4, 1.8/11176=3...(7) Peak 10551 from cnoeabs.peaks (0.58, 1.24, 40.25 ppm; 3.58 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 83 + HB2 LEU 83 OK 94 94 - 100 - 3.1=100 QD2 LEU 83 + HB2 LEU 83 OK 91 91 - 100 - 3.1=100 QD1 ILE 77 - HB2 LEU 83 OK 36 100 - 36 - 10553/1.8=6, 10536/3.0=4...(16) HB2 PRO 43 - HB2 LEU 83 OK 20 100 - 20 - 1.8/11176=3, 10553/1.8=3...(8) Peak 10552 from cnoeabs.peaks (0.56, 1.56, 40.25 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 83 + HB3 LEU 83 OK 100 100 - 100 - 3.1=100 QD1 LEU 83 + HB3 LEU 83 OK 59 59 - 100 - 3.1=100 QD1 ILE 77 - HB3 LEU 83 OK 36 88 - 41 - 10550/1.8=7, 2467=5...(19) HB2 PRO 43 - HB3 LEU 83 OK 20 91 - 21 - 10550/1.8=4, ~11176=2...(7) Peak 10553 from cnoeabs.peaks (0.59, 1.56, 40.25 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 83 + HB3 LEU 83 OK 97 97 - 100 - 3.1=100 QD2 LEU 83 + HB3 LEU 83 OK 85 85 - 100 - 3.1=100 QD1 ILE 77 - HB3 LEU 83 OK 39 100 - 39 - 2467=5, 10551/1.8=5...(19) HB2 PRO 43 - HB3 LEU 83 OK 19 100 - 19 - 10551/1.8=3, ~11176=2...(7) Peak 10554 from cnoeabs.peaks (3.79, 1.56, 40.25 ppm; 4.59 A): 3 out of 11 assignments used, quality = 0.98: HB2 PHE 79 + HB3 LEU 83 OK 82 100 - 82 - ~10839=11, ~10835=10...(26) HA LYS 84 + HB3 LEU 83 OK 70 96 - 74 - 2.9/10558=14...(31) HA TRP 80 + HB3 LEU 83 OK 65 94 - 69 - 9997=19, 10004/3.1=17...(9) HA ALA 73 - HB3 LEU 83 OK 32 90 - 36 - 8490/3.1=8, ~8494=6...(14) HA3 GLY 97 - HB3 LEU 83 OK 21 91 - 23 - 1.8/10542=3, 10580/3.1=2...(12) HB3 TRP 16 - HB3 LEU 83 OK 18 99 - 18 - 10580/3.1=3, 10576/3.1=3...(7) HD3 PRO 35 - HB3 LEU 83 OK 13 61 - 21 - 1.8/10542=3, 11132/1.8=2...(10) HA ARG 44 - HB3 LEU 83 poor 10 92 - 10 - 3.0/6535=1, 11132/1.8=1, 1256=1 HA LYS 98 - HB3 LEU 83 lone 5 90 - 6 - 7451/4.2=1 HB2 SER 105 - HB3 LEU 83 lone 3 90 - 4 - HB3 SER 105 - HB3 LEU 83 lone 3 88 - 4 - Peak 10555 from cnoeabs.peaks (7.53, 1.56, 40.25 ppm; 4.09 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 83 + HB3 LEU 83 OK 100 100 - 100 - 4.0=100 H GLU 75 - HB3 LEU 83 OK 28 100 - 28 - 10589/3.1=5, 10556/1.8=5...(8) HZ2 TRP 42 - HB3 LEU 83 OK 17 94 - 18 - 10589/3.1=4, 10556/1.8=3...(8) H ALA 95 - HB3 LEU 83 OK 15 99 - 15 - 7190/4.2=3, 10556/1.8=3...(5) H GLN 86 - HB3 LEU 83 OK 12 71 - 17 - 10021/3.0=6, 10589/3.1=5...(6) HD21 ASN 78 - HB3 LEU 83 lone 4 63 - 6 - ~10583=2, 10589/3.1=1 HD22 ASN 87 - HB3 LEU 83 lone 3 90 - 4 - 10589/3.1=1 Peak 10556 from cnoeabs.peaks (7.53, 1.24, 40.25 ppm; 4.59 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 83 + HB2 LEU 83 OK 100 100 - 100 - 4.0=100 H GLU 75 - HB2 LEU 83 OK 32 100 - 32 - 10555/1.8=7, 10589/3.1=6...(7) HZ2 TRP 42 - HB2 LEU 83 OK 20 94 - 21 - 10589/3.1=4, 10555/1.8=4...(8) H ALA 95 - HB2 LEU 83 OK 17 99 - 17 - 7190/4.2=4, 10555/1.8=4...(6) H GLN 86 - HB2 LEU 83 OK 12 71 - 17 - 10021/3.0=7, 10589/3.1=5 HD21 ASN 78 - HB2 LEU 83 lone 4 63 - 7 - ~10583=2, 10589/3.1=1 HD22 ASN 87 - HB2 LEU 83 lone 4 90 - 4 - 10589/3.1=1 Peak 10557 from cnoeabs.peaks (7.66, 1.24, 40.25 ppm; 5.41 A): 2 out of 11 assignments used, quality = 1.00: * H LYS 84 + HB2 LEU 83 OK 100 100 - 100 - 4.2=100 QD PHE 79 + HB2 LEU 83 OK 73 81 - 90 - 10839/3.1=18...(26) HE3 TRP 16 - HB2 LEU 83 OK 34 90 - 38 - ~10588=10, 10586/3.1=7...(9) HE22 GLN 96 - HB2 LEU 83 OK 27 94 - 28 - 10957/3.0=5, 10592/3.0=4...(13) H GLU 94 - HB2 LEU 83 OK 26 98 - 27 - 7185/4.0=7, 10592/3.0=4...(7) H GLU 54 - HB2 LEU 83 OK 17 91 - 19 - 10559/3.0=3, 10592/3.0=3...(6) H VAL 69 - HB2 LEU 83 OK 17 85 - 20 - ~9811=4, 10586/3.1=3...(7) H LEU 51 - HB2 LEU 83 OK 11 63 - 18 - 3.6/10546=3, 4.6/6649=2...(7) HD21 ASN 108 - HB2 LEU 83 lone 6 95 - 6 - HD21 ASN 20 - HB2 LEU 83 lone 5 87 - 5 - HE21 GLN 19 - HB2 LEU 83 lone 5 82 - 6 - 10592/3.0=1 Peak 10558 from cnoeabs.peaks (7.66, 1.56, 40.25 ppm; 4.14 A): 2 out of 11 assignments used, quality = 0.99: * H LYS 84 + HB3 LEU 83 OK 99 100 - 99 - 4.2=97, 10590/3.1=12...(21) QD PHE 79 + HB3 LEU 83 OK 59 81 - 74 - 10839/3.1=11...(26) HE3 TRP 16 - HB3 LEU 83 OK 22 90 - 25 - ~10588=6, 10590/3.1=5...(8) HE22 GLN 96 - HB3 LEU 83 OK 18 94 - 19 - 10957/3.0=3, 10592/3.0=3...(9) H GLU 94 - HB3 LEU 83 OK 18 98 - 18 - 7185/4.0=5, 10592/3.0=2...(7) H GLU 54 - HB3 LEU 83 OK 12 91 - 13 - 10559/3.0=2, 10592/3.0=2...(6) H VAL 69 - HB3 LEU 83 OK 10 85 - 12 - ~9811=2, 10586/3.1=2...(6) H LEU 51 - HB3 LEU 83 poor 7 63 - 10 - 3.6/10542=2, 10559/3.0=1...(4) HD21 ASN 108 - HB3 LEU 83 lone 4 95 - 4 - HD21 ASN 20 - HB3 LEU 83 lone 3 87 - 3 - HE21 GLN 19 - HB3 LEU 83 lone 3 82 - 3 - Peak 10559 from cnoeabs.peaks (7.66, 3.69, 57.82 ppm; 4.49 A): 2 out of 11 assignments used, quality = 1.00: * H LYS 84 + HA LEU 83 OK 100 100 - 100 - 3.6=100 QD PHE 79 + HA LEU 83 OK 53 80 - 66 - 10839/3.8=11...(20) HE22 GLN 96 - HA LEU 83 OK 26 94 - 28 - 10957=5, 10592/3.7=3...(13) H GLU 94 - HA LEU 83 OK 24 98 - 24 - 7185/3.0=6, 10592/3.7=3...(9) H GLU 54 - HA LEU 83 OK 22 90 - 25 - 4.5/1608=3, 6676=3...(12) HE3 TRP 16 - HA LEU 83 OK 19 89 - 21 - 10590/3.8=5, 10586/3.8=5...(6) H LEU 51 - HA LEU 83 OK 12 63 - 19 - 4.6/11197=7, 4.6/1413=2...(5) H VAL 69 - HA LEU 83 poor 9 85 - 11 - 10586/3.8=2, 10558/3.0=1...(5) HD21 ASN 108 - HA LEU 83 lone 4 95 - 4 - HE21 GLN 19 - HA LEU 83 lone 4 82 - 5 - HD21 ASN 20 - HA LEU 83 lone 4 87 - 4 - Peak 10561 from cnoeabs.peaks (3.68, 2.94, 40.80 ppm; 5.03 A): 6 out of 36 assignments used, quality = 0.91: HA LEU 83 + HB3 ASP 82 OK 54 99 - 55 - 3.0/10376=20, ~10374=18...(8) HB3 PHE 79 + HB3 ASP 82 OK 37 99 - 38 - ~10371=11, 3.0/10370=8...(11) HB3 PHE 79 + HB3 PHE 104 OK 33 92 - 36 - ~10867=4, 3.0/10370=4...(15) HB3 PHE 79 + HB2 PHE 104 OK 32 91 - 36 - ~10867=4, 3.0/10370=4...(15) HB3 SER 34 + HB3 PHE 104 OK 19 79 - 23 - 9117/3.0=11, ~9116=8, ~10867=3 HB3 SER 34 + HB2 PHE 104 OK 18 78 - 23 - 9117/3.0=11, ~9116=8, ~10867=3 HA LEU 83 - HB3 PHE 104 OK 16 91 - 17 - 3.0/10376=4, ~10376=3...(6) HA LEU 83 - HB2 PHE 104 OK 15 90 - 17 - 3.0/10376=4, ~10376=3...(6) HA GLN 96 - HB3 PHE 104 OK 13 83 - 16 - 10696/2.5=9, 11258/4.4=3 HA GLN 96 - HB2 PHE 104 OK 13 82 - 16 - 10696/2.5=9, 11258/4.4=3 HA GLN 96 - HB3 ASP 82 lone 9 92 - 9 - ~10389=2, 10531/4.3=2 HA GLU 63 - HB3 ASP 82 lone 7 100 - 7 - 10531/4.3=2, 10562/1.8=1 HA LEU 55 - HB3 ASP 82 lone 7 73 - 10 - ~10375=1, 3.0/10378=1...(4) HD2 PRO 35 - HB3 PHE 104 lone 5 83 - 7 - ~10867=2, ~10932=1 HD2 PRO 35 - HB2 PHE 104 lone 5 82 - 7 - ~10867=2, ~10932=1 HA GLU 63 - HB3 PHE 104 lone 5 94 - 5 - 1961/4.4=2 HA GLU 63 - HB2 PHE 104 lone 5 94 - 5 - 1961/4.4=2 HA GLN 50 - HB3 ASP 82 lone 5 88 - 5 - 10531/4.3=2 HA2 GLY 97 - HB3 ASP 82 lone 4 99 - 4 - HD2 PRO 35 - HB3 ASP 82 lone 4 92 - 4 - 10531/4.3=1 HB3 SER 9 - HB3 PHE 104 lone 4 73 - 5 - 10939/2.5=1, ~10939=1 HB3 SER 9 - HB2 PHE 104 lone 4 72 - 5 - 10939/2.5=1, ~10939=1 HB2 SER 9 - HB3 PHE 104 lone 4 70 - 5 - 10939/2.5=1, ~10939=1 HB2 SER 9 - HB2 PHE 104 lone 4 69 - 5 - 10939/2.5=1, ~10939=1 HA LEU 55 - HB3 PHE 104 lone 3 64 - 5 - HA LEU 55 - HB2 PHE 104 lone 3 64 - 5 - HA2 GLY 97 - HB3 PHE 104 lone 3 92 - 3 - HA2 GLY 97 - HB2 PHE 104 lone 3 91 - 3 - HB3 SER 38 - HB3 ASP 82 lone 2 85 - 3 - HB3 SER 34 - HB3 ASP 82 lone 2 88 - 3 - HA GLN 50 - HB3 PHE 104 lone 2 79 - 3 - HA GLN 50 - HB2 PHE 104 lone 2 78 - 3 - HB3 SER 9 - HB3 ASP 82 lone 2 82 - 2 - HB2 SER 9 - HB3 ASP 82 lone 2 79 - 2 - HB3 SER 38 - HB3 PHE 104 lone 1 76 - 2 - HB3 SER 38 - HB2 PHE 104 lone 1 75 - 2 - Peak 10562 from cnoeabs.peaks (3.68, 2.68, 40.80 ppm; 4.96 A): 6 out of 36 assignments used, quality = 0.92: HA LEU 83 + HB2 ASP 82 OK 59 100 - 60 - 3.0/10374=24, ~10376=14...(11) HB3 PHE 79 + HB2 ASP 82 OK 37 98 - 39 - 3.0/10371=15, ~10370=6...(9) HB3 SER 38 + HB2 PHE 40 OK 30 74 - 41 - 8272/4.4=11, ~10756=8...(8) HA GLN 50 + HB2 PHE 40 OK 30 77 - 39 - ~10754=9, ~9383=9...(8) HA GLU 63 + HB3 ASP 65 OK 23 45 - 51 - 1962/4.6=17, 9668/4.0=16...(6) HD2 PRO 35 + HB2 PHE 40 OK 22 80 - 27 - 961/3.0=4, 10757/2.5=3...(10) HA LEU 83 - HB2 PHE 40 OK 19 86 - 22 - 3.0/10374=4, 3.8/10577=4...(6) HA GLU 63 - HB2 PHE 40 OK 17 87 - 19 - 3.6/9690=5, 5.0/9691=3...(6) HA LEU 55 - HB2 PHE 40 OK 14 65 - 22 - 4.3/8915=3, 3.9/8284=3...(9) HA2 GLY 97 - HB2 PHE 40 OK 14 82 - 17 - 2681/2.5=5, ~7241=3...(6) HB3 PHE 79 - HB2 PHE 40 OK 12 83 - 14 - 3.0/10371=3, 10757/2.5=2...(4) HA GLU 63 - HB2 ASP 82 OK 11 100 - 11 - 3.6/9690=2, 10531/4.3=2 HA GLN 96 - HB2 ASP 82 OK 10 96 - 11 - ~10389=2, 10531/4.3=2 HA LEU 55 - HB2 ASP 82 poor 10 81 - 12 - 3.0/10375=2, 10531/4.3=1 HA GLN 96 - HB2 PHE 40 lone 7 80 - 9 - 10757/2.5=2, ~9218=1, ~9218=1 HA GLN 50 - HB2 ASP 82 lone 6 93 - 7 - 10531/4.3=2 HB3 SER 9 - HB2 PHE 40 lone 6 60 - 9 - 4.3/6074=4 HD2 PRO 35 - HB2 ASP 82 lone 5 96 - 5 - 10531/4.3=1 HA LEU 55 - HB3 ASP 65 poor 5 31 - 17 - 6851/4.6=5, 3.9/8284=3...(5) HB2 SER 9 - HB2 PHE 40 lone 5 56 - 9 - 4.3/6074=4 HA LEU 83 - HB3 ASP 65 poor 5 45 - 11 - 6851/4.6=2, 6841/4.0=2...(4) HA2 GLY 97 - HB2 ASP 82 lone 5 97 - 5 - HB3 PHE 79 - HB3 ASP 65 lone 4 42 - 8 - 6851/4.6=1, 6841/4.0=1 HB3 SER 38 - HB2 ASP 82 lone 3 91 - 3 - HA GLN 50 - HB3 ASP 65 lone 3 39 - 8 - 6851/4.6=2, ~6586=2, 1399/1.8=1 HA GLN 96 - HB3 ASP 65 lone 3 41 - 8 - 6851/4.6=3, 6841/4.0=1 HD2 PRO 35 - HB3 ASP 65 lone 3 41 - 7 - 6851/4.6=2, 6841/4.0=1 HB3 SER 9 - HB2 ASP 82 lone 3 75 - 3 - HB2 SER 9 - HB2 ASP 82 lone 2 71 - 3 - HB3 SER 34 - HB2 ASP 82 lone 2 82 - 3 - HB3 SER 9 - HB3 ASP 65 lone 2 28 - 8 - 4.3/6074=3, 6851/4.6=1 HB2 SER 9 - HB3 ASP 65 lone 2 27 - 7 - 4.3/6074=3, 6851/4.6=1 HB3 SER 34 - HB2 PHE 40 lone 2 66 - 3 - HB3 SER 38 - HB3 ASP 65 lone 2 37 - 4 - 6851/4.6=1 HA2 GLY 97 - HB3 ASP 65 lone 1 42 - 3 - HB3 SER 34 - HB3 ASP 65 lone 1 32 - 3 - Peak 10563 from cnoeabs.peaks (1.22, 0.56, 22.31 ppm; 2.97 A): 2 out of 8 assignments used, quality = 0.96: HB2 LEU 83 + QD2 LEU 83 OK 90 97 - 93 - 3.1=89, 3.0/10536=12...(8) HG2 LYS 88 + QD2 LEU 83 OK 63 82 - 77 - 1.8/10075=16...(28) HG13 ILE 23 - QD2 LEU 83 OK 42 100 - 42 - 1.8/10565=6, 2.1/10570=6...(13) HG2 LYS 84 - QD2 LEU 83 OK 38 94 - 40 - 1.8/2551=4, 5.1/10590=3...(15) HD2 LYS 84 - QD2 LEU 83 OK 33 88 - 37 - 1.8/2551=4, 3.0/10577=3...(15) HG12 ILE 67 - QD2 LEU 83 OK 14 87 - 16 - 2.1/10570=3, 3.0/10566=2...(6) HD2 LYS 52 - QD2 LEU 83 OK 10 92 - 11 - 2.9/10570=1 HB3 LEU 15 - QD2 LEU 83 lone 6 100 - 6 - Peak 10564 from cnoeabs.peaks (1.52, 0.56, 22.31 ppm; 2.86 A): 3 out of 10 assignments used, quality = 0.97: HD2 LYS 88 + QD2 LEU 83 OK 72 100 - 72 - 10085=13, 3.0/10075=11...(25) HD3 LYS 88 + QD2 LEU 83 OK 72 100 - 72 - 10085=13, 3.0/10075=11...(25) HB3 LEU 83 + QD2 LEU 83 OK 61 70 - 87 - 3.1=80, 3.0/10536=11...(7) HB3 LYS 84 - QD2 LEU 83 OK 38 100 - 38 - 4.0/10590=4, 3.0/10580=3...(17) QB ALA 73 - QD2 LEU 83 OK 20 100 - 20 - 8494/2.1=6, ~8490=3...(4) HG LEU 12 - QD2 LEU 83 OK 15 100 - 15 - 223/2.1=3, 3.0/10566=1, ~207=1 HB3 LYS 58 - QD2 LEU 83 poor 9 77 - 11 - 3.6/2551=1 HG LEU 109 - QD2 LEU 83 lone 8 98 - 8 - 2.1/10570=1, 223/2.1=1 HB3 LEU 109 - QD2 LEU 83 lone 5 73 - 7 - 3.1/10570=1 HB3 LEU 51 - QD2 LEU 83 lone 2 59 - 3 - Peak 10565 from cnoeabs.peaks (1.68, 0.56, 22.31 ppm; 3.08 A): 4 out of 5 assignments used, quality = 0.90: HB3 LYS 88 + QD2 LEU 83 OK 83 100 - 83 - 10073=28, 1.8/10072=20...(27) HG12 ILE 23 + QD2 LEU 83 OK 26 63 - 42 - 2.1/10570=6, 3.2/10570=5...(13) HB3 LYS 31 + QD2 LEU 83 OK 13 99 - 13 - 11176/3.1=2, 850/2.1=1...(5) HB VAL 25 + QD2 LEU 83 OK 11 87 - 12 - 10073=4 HB3 ARG 66 - QD2 LEU 83 lone 6 75 - 8 - Peak 10566 from cnoeabs.peaks (1.83, 0.56, 22.31 ppm; 4.23 A): 6 out of 9 assignments used, quality = 0.90: HB3 GLN 86 + QD2 LEU 83 OK 64 100 - 64 - 4.6/10583=14, 10039=13...(24) HB VAL 76 + QD2 LEU 83 OK 28 92 - 31 - 9952/2.1=8, ~8504=4...(9) HB ILE 67 + QD2 LEU 83 OK 26 97 - 26 - 3.2/10570=4, 9757/2.1=3...(11) HB2 GLN 89 + QD2 LEU 83 OK 21 71 - 30 - 3.0/10581=6, 4.5/10583=4...(13) HB3 LEU 12 + QD2 LEU 83 OK 20 63 - 31 - ~207=5, 215/2.1=3...(14) HB3 GLU 110 + QD2 LEU 83 OK 16 100 - 16 - 10039=3, 10038/2.1=2...(4) HB2 LEU 17 - QD2 LEU 83 lone 6 71 - 9 - HB3 GLU 56 - QD2 LEU 83 lone 4 100 - 4 - HB VAL 29 - QD2 LEU 83 lone 4 98 - 4 - Peak 10567 from cnoeabs.peaks (2.26, 0.56, 22.31 ppm; 4.39 A): 5 out of 16 assignments used, quality = 0.92: HB2 GLN 86 + QD2 LEU 83 OK 59 100 - 60 - 4.6/10583=15...(17) HG2 GLN 86 + QD2 LEU 83 OK 51 87 - 59 - 3.5/10583=19...(15) HG2 GLN 89 + QD2 LEU 83 OK 26 96 - 27 - 3.5/10583=6, 4.0/10581=5...(8) HB3 GLN 72 + QD2 LEU 83 OK 25 95 - 26 - 8476/2.1=6, ~9881=5...(7) HG2 GLN 96 + QD2 LEU 83 OK 24 100 - 24 - 3.5/10590=2, 10532/3.8=2...(8) HG3 GLN 89 - QD2 LEU 83 OK 21 85 - 25 - 3.5/10583=6, 4.0/10581=5...(6) HB2 GLU 75 - QD2 LEU 83 OK 20 99 - 20 - 4.0/10589=5, 10532/3.8=3...(6) HB3 GLU 75 - QD2 LEU 83 OK 19 99 - 20 - 4.0/10589=5, 10532/3.8=3...(6) HB3 GLN 49 - QD2 LEU 83 OK 18 99 - 18 - 4.3/10594=6, 4.5/10583=2...(5) HG3 GLU 94 - QD2 LEU 83 OK 18 99 - 18 - 2622/4.7=3, 10116/2.1=2...(7) HG2 GLN 72 - QD2 LEU 83 OK 15 71 - 21 - ~9881=6, 9880/2.1=4...(6) HB2 GLN 19 - QD2 LEU 83 OK 13 100 - 12 - 3.0/10581=2, ~10582=1...(4) HG3 GLU 54 - QD2 LEU 83 OK 12 100 - 12 - 1646/4.9=2, 5.2/7449=1...(5) HG2 GLN 49 - QD2 LEU 83 poor 7 63 - 12 - 3.5/10583=3...(3) HG2 GLU 101 - QD2 LEU 83 lone 4 91 - 4 - HG3 GLU 101 - QD2 LEU 83 lone 4 90 - 4 - Peak 10568 from cnoeabs.peaks (1.22, 0.60, 26.39 ppm; 3.67 A): 5 out of 9 assignments used, quality = 1.00: HB2 LEU 83 + QD1 LEU 83 OK 94 94 - 100 - 3.1=100 HG2 LYS 88 + QD1 LEU 83 OK 73 88 - 83 - ~10075=15, ~10072=11...(35) HG13 ILE 23 + QD1 LEU 83 OK 56 99 - 56 - 2.1/8546=10, 3.0/8930=9...(20) HG2 LYS 84 + QD1 LEU 83 OK 49 97 - 51 - 1.8/2554=5, 10563/2.1=5...(19) HD2 LYS 84 + QD1 LEU 83 OK 46 93 - 49 - 1.8/2554=5, 10563/2.1=5...(18) HG12 ILE 67 - QD1 LEU 83 OK 18 81 - 22 - 2.1/10569=3, ~10570=3...(9) HB2 LEU 12 - QD1 LEU 83 OK 17 59 - 29 - 207=4, 1.8/215=4...(9) HD2 LYS 52 - QD1 LEU 83 OK 14 87 - 15 - 2.9/10569=2, 10563/2.1=2...(5) HB3 LEU 15 - QD1 LEU 83 OK 10 100 - 10 - Peak 10569 from cnoeabs.peaks (0.77, 0.60, 26.39 ppm; 3.50 A): 9 out of 12 assignments used, quality = 0.89: QD1 ILE 23 + QD1 LEU 83 OK 50 93 - 54 - 8546=10, 10570/2.1=8...(20) QG2 ILE 23 + QD1 LEU 83 OK 38 77 - 50 - 2.1/8930=9, 10570/2.1=9...(18) QD2 LEU 36 + QD1 LEU 83 OK 18 95 - 18 - 10570/2.1=4, 10874/2.1=3...(6) QD1 ILE 67 + QD1 LEU 83 OK 17 81 - 21 - 10570/2.1=4, 9750/3.8=2...(6) QG2 VAL 69 + QD1 LEU 83 OK 16 100 - 16 - 10570/2.1=3, 3.2/9811=2...(6) QD2 LEU 109 + QD1 LEU 83 OK 14 93 - 15 - 10739/4.9=5, 10570/2.1=2 QD1 ILE 11 + QD1 LEU 83 OK 13 100 - 13 - 8546=2, 10570/2.1=2 HG2 LYS 52 + QD1 LEU 83 OK 11 92 - 12 - 10570/2.1=2 QG2 ILE 90 + QD1 LEU 83 OK 11 99 - 11 - 4.0/11200=2, 10570/2.1=2...(4) HB3 LEU 55 - QD1 LEU 83 lone 9 100 - 9 - 10570/2.1=1, 1672/3.8=1 QG2 ILE 28 - QD1 LEU 83 lone 6 99 - 6 - 10570/2.1=1 QG1 VAL 29 - QD1 LEU 83 lone 3 91 - 4 - Peak 10570 from cnoeabs.peaks (0.79, 0.56, 22.31 ppm; 3.03 A): 5 out of 12 assignments used, quality = 0.70: QG2 ILE 23 + QD2 LEU 83 OK 34 94 - 37 - 10569/2.1=5, ~8930=4...(17) QD1 ILE 23 + QD2 LEU 83 OK 29 75 - 39 - 10569/2.1=6, 2.1/10565=6...(14) QD1 ILE 67 + QD2 LEU 83 OK 16 96 - 17 - 10569/2.1=2, 3.2/10566=2...(6) QD2 LEU 36 + QD2 LEU 83 OK 14 100 - 14 - 10874/2.1=3, 10569/2.1=2...(4) QG2 VAL 69 + QD2 LEU 83 OK 10 100 - 10 - 10569/2.1=2, ~9811=1 HG2 LYS 52 - QD2 LEU 83 lone 9 99 - 9 - 10569/2.1=1 QD2 LEU 109 - QD2 LEU 83 lone 7 75 - 10 - 10739/4.9=3, 10569/2.1=2 QG2 ILE 90 - QD2 LEU 83 lone 6 100 - 6 - 4.0/11201=1, 10569/2.1=1 QD1 ILE 11 - QD2 LEU 83 lone 6 93 - 6 - 10569/2.1=2 HB3 LEU 55 - QD2 LEU 83 lone 6 96 - 6 - 10569/2.1=1 QG2 ILE 28 - QD2 LEU 83 lone 5 100 - 5 - QG1 VAL 29 - QD2 LEU 83 lone 1 71 - 2 - Peak 10571 from cnoeabs.peaks (1.22, 1.35, 26.27 ppm; 4.03 A): 5 out of 8 assignments used, quality = 1.00: HB2 LEU 83 + HG LEU 83 OK 97 97 - 100 - 3.0=100 HG2 LYS 88 + HG LEU 83 OK 72 82 - 88 - ~10075=18, ~10072=14...(34) HG13 ILE 23 + HG LEU 83 OK 53 100 - 53 - 8933/2.1=7, 10563/2.1=6...(18) HG2 LYS 84 + HG LEU 83 OK 51 94 - 54 - 10563/2.1=6, 10568/2.1=5...(25) HD2 LYS 84 + HG LEU 83 OK 46 88 - 52 - 10563/2.1=5, 10568/2.1=5...(20) HG12 ILE 67 - HG LEU 83 OK 22 87 - 25 - ~10570=3, 10545/3.0=2...(12) HD2 LYS 52 - HG LEU 83 OK 14 92 - 16 - 10563/2.1=2, 10545/3.0=2...(6) HB3 LEU 15 - HG LEU 83 OK 10 100 - 10 - 10568/2.1=1, 10545/3.0=1 Peak 10572 from cnoeabs.peaks (1.55, 1.35, 26.27 ppm; 3.65 A): 3 out of 14 assignments used, quality = 1.00: HB3 LEU 83 + HG LEU 83 OK 99 99 - 100 - 3.0=100 HD2 LYS 88 + HG LEU 83 OK 62 82 - 75 - 10085/2.1=12, ~10075=10...(33) HD3 LYS 88 + HG LEU 83 OK 62 82 - 75 - 10085/2.1=12, ~10075=10...(33) HB3 LYS 84 - HG LEU 83 OK 36 77 - 46 - 4.0/10592=5, 3.0/3212=4...(24) HG13 ILE 77 - HG LEU 83 OK 34 85 - 39 - 2.1/2549=5, 2460/2.1=4...(18) HB3 LYS 58 - HG LEU 83 OK 24 100 - 24 - 3.0/1789=3, 1.8/1767=2...(11) QB ALA 73 - HG LEU 83 OK 23 88 - 26 - 8494/2.1=8, ~8490=4...(9) HG LEU 12 - HG LEU 83 OK 19 92 - 20 - 223/2.1=4, ~207=2...(8) HG LEU 36 - HG LEU 83 OK 17 94 - 18 - 2.1/10873=4, 2.1/10874=4...(6) HG LEU 109 - HG LEU 83 OK 11 98 - 11 - 223/2.1=2, ~10569=1, ~10570=1 HB3 LEU 109 - HG LEU 83 OK 10 100 - 10 - 10573/2.1=1 QB ALA 62 - HG LEU 83 poor 9 81 - 11 - 8392=2, 3.7/9659=2 HG3 ARG 44 - HG LEU 83 lone 4 88 - 4 - HG2 ARG 44 - HG LEU 83 lone 4 85 - 4 - Peak 10573 from cnoeabs.peaks (1.55, 0.60, 26.39 ppm; 3.70 A): 4 out of 15 assignments used, quality = 1.00: HB3 LEU 83 + QD1 LEU 83 OK 100 100 - 100 - 3.1=100 HD2 LYS 88 + QD1 LEU 83 OK 55 73 - 75 - ~10075=11, 10085/2.1=11...(32) HD3 LYS 88 + QD1 LEU 83 OK 55 73 - 75 - ~10075=11, 10085/2.1=11...(32) HG13 ILE 77 + QD1 LEU 83 OK 50 92 - 54 - 1.8/2452=7, 2460=6...(24) HB3 LYS 84 - QD1 LEU 83 OK 37 68 - 55 - 4.0/7450=6, 3.0/10576=4...(27) QB ALA 73 - QD1 LEU 83 OK 32 81 - 39 - 8494=9, 2.1/8490=8...(12) HG LEU 12 - QD1 LEU 83 OK 26 85 - 30 - 3.0/207=4, 223=4...(12) HB3 LYS 58 - QD1 LEU 83 OK 21 100 - 21 - 3.6/2554=2, 10572/2.1=2...(10) HG LEU 36 - QD1 LEU 83 OK 17 98 - 18 - 2.1/10569=3, ~10570=2...(6) HG LEU 109 - QD1 LEU 83 OK 14 94 - 15 - 2.1/10569=2, 223=2, ~10570=1 HB3 LEU 109 - QD1 LEU 83 OK 14 100 - 14 - 3.1/10569=2, 3.0/223=1 QB ALA 62 - QD1 LEU 83 OK 11 88 - 13 - 3.7/11200=6, 8392/2.1=2 HB2 ARG 66 - QD1 LEU 83 lone 5 65 - 8 - ~10565=1 HG3 ARG 44 - QD1 LEU 83 lone 4 94 - 4 - HG2 ARG 44 - QD1 LEU 83 lone 4 92 - 4 - Peak 10574 from cnoeabs.peaks (1.97, 0.60, 26.39 ppm; 4.95 A): 9 out of 18 assignments used, quality = 0.89: HB2 GLN 72 + QD1 LEU 83 OK 35 87 - 40 - 3.0/9881=8, 3.0/9878=7...(9) HB3 GLU 63 + QD1 LEU 83 OK 32 85 - 38 - 4.0/11200=9, 3.0/10575=5...(15) HB2 LYS 31 + QD1 LEU 83 OK 26 99 - 26 - ~10565=4, ~11176=4...(14) HB3 GLN 89 + QD1 LEU 83 OK 24 97 - 25 - 3.0/10582=6, ~10581=5...(6) HB VAL 69 + QD1 LEU 83 OK 22 100 - 22 - 3.0/9811=5, 2.1/10569=4...(7) HG13 ILE 90 + QD1 LEU 83 OK 16 97 - 17 - 4.7/11200=4, 3.2/10569=2 HB ILE 90 + QD1 LEU 83 OK 16 93 - 17 - 4.0/11200=5, 2.1/10569=3 HB2 GLU 94 + QD1 LEU 83 OK 14 98 - 14 - 3.9/10586=2, ~10113=2...(6) HB3 GLN 19 + QD1 LEU 83 OK 11 98 - 11 - 3.0/10582=2, ~10581=2...(4) HB2 GLU 54 - QD1 LEU 83 lone 10 99 - 10 - 4.0/7450=2, 6685/4.9=1 HB3 LEU 70 - QD1 LEU 83 lone 6 93 - 7 - HB3 PRO 100 - QD1 LEU 83 lone 6 82 - 7 - 2.3/10582=2, ~10581=1 HB2 GLN 27 - QD1 LEU 83 lone 5 100 - 5 - HG2 PRO 100 - QD1 LEU 83 lone 5 100 - 5 - 3.8/10582=1 HG3 PRO 100 - QD1 LEU 83 lone 5 100 - 5 - 3.8/10582=1 HB3 GLN 27 - QD1 LEU 83 lone 5 99 - 5 - HB3 GLU 101 - QD1 LEU 83 lone 4 91 - 5 - HB VAL 6 - QD1 LEU 83 lone 2 84 - 2 - Peak 10575 from cnoeabs.peaks (3.68, 0.60, 26.39 ppm; 4.06 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 83 + QD1 LEU 83 OK 100 100 - 100 - 3.8=100 HB3 PHE 79 + QD1 LEU 83 OK 71 97 - 73 - 2.4/10835=12...(22) HA GLU 63 - QD1 LEU 83 OK 37 100 - 37 - 3.0/11200=8, 10579/2.1=5...(12) HA GLN 50 - QD1 LEU 83 OK 20 94 - 21 - ~10594=4, 10579/2.1=3...(9) HA2 GLY 97 - QD1 LEU 83 OK 18 96 - 19 - 1.8/10576=3, 10579/2.1=2...(10) HD2 PRO 35 - QD1 LEU 83 OK 17 96 - 17 - 10579/2.1=2, 1.8/10576=2...(8) HA GLN 96 - QD1 LEU 83 OK 16 96 - 17 - 10579/2.1=3, 10541/2.1=2...(8) HA LEU 55 - QD1 LEU 83 poor 9 82 - 11 - 3.0/10569=1, 10579/2.1=1 HB3 SER 34 - QD1 LEU 83 lone 6 81 - 7 - HB3 SER 38 - QD1 LEU 83 lone 5 92 - 5 - HB3 SER 9 - QD1 LEU 83 lone 5 73 - 6 - HB2 SER 9 - QD1 LEU 83 lone 4 70 - 6 - Peak 10576 from cnoeabs.peaks (3.77, 0.60, 26.39 ppm; 3.93 A): 3 out of 12 assignments used, quality = 0.95: HB2 PHE 79 + QD1 LEU 83 OK 70 96 - 73 - 2.4/10835=11, ~10839=10...(23) HA TRP 80 + QD1 LEU 83 OK 66 100 - 67 - 10004=23, 9998/2.1=14...(12) HA LYS 84 + QD1 LEU 83 OK 47 73 - 64 - 2.9/7450=9, 10580/2.1=7...(28) HB3 TRP 16 - QD1 LEU 83 OK 26 100 - 26 - 7.3/11198=6, 6.5/10585=5...(10) HA ALA 73 - QD1 LEU 83 OK 23 61 - 37 - 2.1/8494=9, 3.0/8488=7...(10) HA3 GLY 97 - QD1 LEU 83 OK 18 100 - 18 - 10580/2.1=2, 1.8/10575=2...(11) HD3 PRO 35 - QD1 LEU 83 OK 14 90 - 15 - 1.8/10575=2, 10580/2.1=2...(8) HA ARG 44 - QD1 LEU 83 lone 8 100 - 8 - HB2 SER 34 - QD1 LEU 83 lone 5 70 - 7 - HA LYS 98 - QD1 LEU 83 lone 3 61 - 4 - HB2 SER 105 - QD1 LEU 83 lone 2 61 - 3 - HB3 SER 105 - QD1 LEU 83 lone 2 59 - 3 - Peak 10577 from cnoeabs.peaks (2.67, 0.56, 22.31 ppm; 4.93 A): 4 out of 6 assignments used, quality = 0.91: HB2 ASP 82 + QD2 LEU 83 OK 63 100 - 64 - 4.3/10589=17...(12) HE2 LYS 84 + QD2 LEU 83 OK 57 90 - 64 - 7.0/7449=6, 3.8/10563=5...(31) HB2 ASN 87 + QD2 LEU 83 OK 27 94 - 29 - 4.3/10594=20...(5) HB2 PHE 40 + QD2 LEU 83 OK 24 99 - 24 - 10404=5, 10374/4.7=3...(9) HB3 PHE 10 - QD2 LEU 83 lone 8 97 - 9 - HB3 ASP 65 - QD2 LEU 83 lone 7 91 - 8 - Peak 10578 from cnoeabs.peaks (2.88, 0.56, 22.31 ppm; 3.49 A): 2 out of 7 assignments used, quality = 0.94: HE2 LYS 88 + QD2 LEU 83 OK 75 100 - 76 - 10084=17, 3.8/10075=14...(21) HE3 LYS 88 + QD2 LEU 83 OK 75 100 - 76 - 10084=17, 3.8/10075=14...(21) HE2 LYS 58 - QD2 LEU 83 OK 19 96 - 19 - 10084=2, 3.0/2551=2...(5) HB2 ASN 85 - QD2 LEU 83 lone 8 92 - 9 - 4.0/11201=3, 4.4/10589=2 HD3 ARG 66 - QD2 LEU 83 lone 7 85 - 9 - 3.4/10565=1 HB3 ASN 78 - QD2 LEU 83 lone 6 88 - 7 - 3.5/10583=2 HB2 ASN 78 - QD2 LEU 83 lone 4 65 - 6 - 3.5/10583=2 Peak 10579 from cnoeabs.peaks (3.68, 0.56, 22.31 ppm; 2.73 A): 4 out of 12 assignments used, quality = 0.83: * HA LEU 83 + QD2 LEU 83 OK 62 100 - 62 - 3.8=36, 3.0/10589=8...(13) HB3 PHE 79 + QD2 LEU 83 OK 39 97 - 40 - 2.4/10839=5, 1.8/10580=5...(19) HA GLU 63 + QD2 LEU 83 OK 16 100 - 16 - ~11200=2, 3.0/11201=2...(7) HA GLN 50 + QD2 LEU 83 OK 11 94 - 12 - 3.0/10594=3 HA GLN 96 - QD2 LEU 83 lone 9 96 - 9 - HA2 GLY 97 - QD2 LEU 83 lone 8 96 - 8 - 1.8/10580=1 HD2 PRO 35 - QD2 LEU 83 lone 8 96 - 8 - HA LEU 55 - QD2 LEU 83 lone 4 82 - 5 - HB3 SER 34 - QD2 LEU 83 lone 2 81 - 3 - HB3 SER 38 - QD2 LEU 83 lone 2 92 - 2 - HB3 SER 9 - QD2 LEU 83 lone 2 73 - 3 - HB2 SER 9 - QD2 LEU 83 lone 2 70 - 2 - Peak 10580 from cnoeabs.peaks (3.78, 0.56, 22.31 ppm; 3.74 A): 3 out of 12 assignments used, quality = 0.93: HB2 PHE 79 + QD2 LEU 83 OK 66 98 - 67 - 2.4/10839=12...(22) HA TRP 80 + QD2 LEU 83 OK 59 100 - 59 - 10004/2.1=17...(12) HA LYS 84 + QD2 LEU 83 OK 51 81 - 64 - 2.9/10590=10...(29) HB3 TRP 16 - QD2 LEU 83 OK 25 100 - 25 - 7.3/11199=4, 6.5/10588=4...(10) HA ALA 73 - QD2 LEU 83 OK 19 70 - 27 - 8490/2.1=6, ~8494=5...(9) HA3 GLY 97 - QD2 LEU 83 OK 17 99 - 16 - 1.8/10579=2, 10576/2.1=2...(8) HD3 PRO 35 - QD2 LEU 83 OK 12 84 - 14 - 1.8/10579=2, 10576/2.1=2...(6) HA ARG 44 - QD2 LEU 83 lone 7 99 - 7 - HB2 SER 34 - QD2 LEU 83 lone 4 61 - 6 - HA LYS 98 - QD2 LEU 83 lone 3 70 - 5 - HB2 SER 105 - QD2 LEU 83 lone 2 70 - 3 - HB3 SER 105 - QD2 LEU 83 lone 2 68 - 3 - Peak 10581 from cnoeabs.peaks (4.48, 0.56, 22.31 ppm; 4.21 A): 3 out of 12 assignments used, quality = 0.91: HA LYS 88 + QD2 LEU 83 OK 86 92 - 93 - 10071=32, 3.0/10072=26...(27) HA GLN 89 + QD2 LEU 83 OK 29 85 - 34 - 10582/2.1=5, 3.0/10566=3...(14) HA GLN 19 + QD2 LEU 83 OK 10 94 - 11 - 10582/2.1=2, 3.0/10567=1 HA ASN 68 - QD2 LEU 83 lone 7 75 - 9 - 10582/2.1=2, 3.6/10590=1 HA SER 9 - QD2 LEU 83 lone 5 99 - 5 - HA PRO 100 - QD2 LEU 83 lone 5 90 - 6 - 10582/2.1=1 HA TRP 60 - QD2 LEU 83 lone 5 73 - 7 - 10582/2.1=1 HA SER 4 - QD2 LEU 83 lone 2 98 - 2 - HA ALA 45 - QD2 LEU 83 lone 2 70 - 3 - HA SER 107 - QD2 LEU 83 lone 2 100 - 2 - HA VAL 21 - QD2 LEU 83 lone 2 73 - 2 - HA2 GLY 32 - QD2 LEU 83 lone 2 82 - 2 - Peak 10582 from cnoeabs.peaks (4.49, 0.60, 26.39 ppm; 4.72 A): 3 out of 12 assignments used, quality = 0.94: HA LYS 88 + QD1 LEU 83 OK 90 99 - 91 - 10071/2.1=31, ~10072=20...(26) HA GLN 89 + QD1 LEU 83 OK 27 98 - 28 - 10581/2.1=8, 3.6/11200=5...(5) HA GLN 19 + QD1 LEU 83 OK 11 100 - 11 - 10581/2.1=3, 3.0/10574=1 HA ASN 68 - QD1 LEU 83 lone 9 93 - 10 - 3.6/10586=2, 10581/2.1=2 HA PRO 100 - QD1 LEU 83 lone 8 99 - 8 - 10581/2.1=1 HA TRP 60 - QD1 LEU 83 lone 6 92 - 7 - 10581/2.1=1 HA SER 9 - QD1 LEU 83 lone 5 91 - 6 - 10581/2.1=1 HA ALA 45 - QD1 LEU 83 lone 3 90 - 3 - HA TYR 39 - QD1 LEU 83 lone 2 70 - 3 - 10354/11200=1 HA SER 4 - QD1 LEU 83 lone 2 100 - 2 - HA SER 107 - QD1 LEU 83 lone 2 99 - 2 - HA2 GLY 32 - QD1 LEU 83 lone 2 59 - 3 - Peak 10583 from cnoeabs.peaks (6.76, 0.56, 22.31 ppm; 4.17 A): 3 out of 4 assignments used, quality = 0.78: HE21 GLN 86 + QD2 LEU 83 OK 70 100 - 70 - 10046=24, 1.7/10049=21...(12) HE21 GLN 89 + QD2 LEU 83 OK 21 92 - 23 - 10046=4, 1.7/10588=3...(8) HE21 GLN 49 + QD2 LEU 83 OK 11 99 - 11 - 8318/3.1=2, 4.5/10567=1 HD22 ASN 78 - QD2 LEU 83 lone 10 98 - 10 - 1.7/10589=1, 9944/4.7=1 Peak 10584 from cnoeabs.peaks (7.30, 0.60, 26.39 ppm; 3.51 A): 6 out of 13 assignments used, quality = 0.79: QE PHE 79 + QD1 LEU 83 OK 48 100 - 48 - 2.2/10835=9, ~10839=8...(15) HE22 GLN 86 + QD1 LEU 83 OK 31 71 - 43 - ~10583=11, 10049/2.1=10...(9) HE3 TRP 80 + QD1 LEU 83 OK 15 100 - 15 - 4.7/10004=7, 5.9/10002=3...(4) HH2 TRP 42 + QD1 LEU 83 OK 15 79 - 18 - 10587/2.1=4, 2.5/10585=3...(9) HE3 TRP 48 + QD1 LEU 83 OK 11 71 - 16 - 4.2/9322=3, 4.2/9321=3...(6) HZ2 TRP 48 + QD1 LEU 83 OK 11 96 - 11 - 5.0/9324=2, 6.5/9322=1...(4) QD PHE 99 - QD1 LEU 83 lone 9 100 - 9 - 10846/10835=1, 10587/2.1=1 HZ3 TRP 42 - QD1 LEU 83 lone 6 75 - 8 - 4.3/10585=2, ~10587=2 QE PHE 104 - QD1 LEU 83 lone 6 100 - 6 - 10510/2.1=1 H ASN 20 - QD1 LEU 83 lone 5 100 - 5 - 3.6/10582=1 HE3 TRP 60 - QD1 LEU 83 lone 5 100 - 4 - HZ PHE 10 - QD1 LEU 83 lone 2 96 - 2 - HE22 GLN 81 - QD1 LEU 83 lone 1 81 - 2 - Peak 10585 from cnoeabs.peaks (7.49, 0.60, 26.39 ppm; 3.38 A): 3 out of 5 assignments used, quality = 0.71: HZ2 TRP 16 + QD1 LEU 83 OK 49 96 - 52 - 2.5/11198=18...(8) H LEU 83 + QD1 LEU 83 OK 36 59 - 60 - 4.7=36, 10591/2.1=9...(10) HZ2 TRP 42 + QD1 LEU 83 OK 11 87 - 13 - 10591/2.1=3, 2.5/10584=3...(4) HZ2 TRP 60 - QD1 LEU 83 lone 7 87 - 7 - 10588/2.1=2, 10591/2.1=1 H VAL 25 - QD1 LEU 83 lone 2 63 - 3 - Peak 10586 from cnoeabs.peaks (7.67, 0.60, 26.39 ppm; 3.91 A): 3 out of 11 assignments used, quality = 0.97: H LYS 84 + QD1 LEU 83 OK 80 99 - 81 - 4.9=50, 10590/2.1=13...(25) QD PHE 79 + QD1 LEU 83 OK 71 92 - 77 - 10839/2.1=13...(26) HE3 TRP 16 + QD1 LEU 83 OK 41 97 - 43 - 4.3/11198=16...(10) H VAL 69 - QD1 LEU 83 OK 15 95 - 16 - 3.0/9811=3, 4.0/10569=2...(6) H GLU 94 - QD1 LEU 83 OK 14 92 - 15 - 7185/4.7=3, 10590/2.1=2...(6) HE22 GLN 96 - QD1 LEU 83 OK 13 84 - 16 - 10590/2.1=2, 10592/2.1=2...(6) H GLU 54 - QD1 LEU 83 OK 10 79 - 13 - 7450=2, 10590/2.1=2...(5) H LEU 51 - QD1 LEU 83 poor 10 79 - 13 - 3.6/10575=2, 7449/2.1=1 HE21 GLN 19 - QD1 LEU 83 lone 3 68 - 5 - HD21 ASN 108 - QD1 LEU 83 lone 3 85 - 4 - HD21 ASN 20 - QD1 LEU 83 lone 3 73 - 4 - Peak 10587 from cnoeabs.peaks (7.29, 0.56, 22.31 ppm; 3.24 A): 5 out of 15 assignments used, quality = 0.80: HE22 GLN 86 + QD2 LEU 83 OK 44 96 - 46 - 1.7/10583=14, 10049=12...(9) QE PHE 79 + QD2 LEU 83 OK 41 94 - 43 - 2.2/10839=8, 10584/2.1=7...(13) HH2 TRP 42 + QD2 LEU 83 OK 19 98 - 19 - 2.4/11199=4, 2.5/10589=3...(8) HZ PHE 79 + QD2 LEU 83 OK 16 59 - 28 - 3.8/10839=7, 2.2/10510=5...(8) HE3 TRP 48 + QD2 LEU 83 OK 11 96 - 11 - 4.2/9321=2, 10584/2.1=2...(5) HE3 TRP 80 - QD2 LEU 83 lone 8 98 - 8 - 4.7/10580=3, 10584/2.1=2 QD PHE 99 - QD2 LEU 83 lone 7 98 - 7 - 10846/10839=1, 10584/2.1=1 HH2 TRP 60 - QD2 LEU 83 lone 6 77 - 8 - 2.5/10588=2 HZ2 TRP 48 - QD2 LEU 83 lone 5 73 - 7 - 10584/2.1=2, 5.0/9324=1 QE PHE 104 - QD2 LEU 83 lone 5 88 - 6 - HE3 TRP 60 - QD2 LEU 83 lone 4 98 - 4 - H ASN 20 - QD2 LEU 83 lone 4 88 - 4 - 3.6/10581=1 QE PHE 10 - QD2 LEU 83 lone 2 61 - 3 - H PHE 99 - QD2 LEU 83 lone 2 75 - 2 - HZ PHE 10 - QD2 LEU 83 lone 1 73 - 2 - Peak 10588 from cnoeabs.peaks (7.47, 0.56, 22.31 ppm; 3.63 A): 3 out of 5 assignments used, quality = 0.79: HZ2 TRP 16 + QD2 LEU 83 OK 58 100 - 58 - 2.5/11199=21...(9) HZ3 TRP 16 + QD2 LEU 83 OK 43 82 - 52 - 2.4/11199=21, ~11198=12...(10) HZ2 TRP 60 + QD2 LEU 83 OK 10 100 - 10 - 10585/2.1=2, 9605/2.1=1...(4) HE22 GLN 89 - QD2 LEU 83 poor 9 63 - 14 - 1.7/10583=6, 5.9/10581=2...(5) H VAL 25 - QD2 LEU 83 lone 5 92 - 5 - 3.8/10073=2 Peak 10589 from cnoeabs.peaks (7.53, 0.56, 22.31 ppm; 3.39 A): 4 out of 7 assignments used, quality = 0.83: H LEU 83 + QD2 LEU 83 OK 69 100 - 69 - 4.7=37, 3.0/10536=15...(11) H GLU 75 + QD2 LEU 83 OK 22 100 - 22 - 10555/3.1=3, 10556/3.1=3...(7) H GLN 86 + QD2 LEU 83 OK 19 71 - 26 - 4.0/10566=5, 6.8/10583=4...(9) HZ2 TRP 42 + QD2 LEU 83 OK 15 94 - 16 - 2.5/10587=3, 4.3/11199=2...(7) H ALA 95 - QD2 LEU 83 poor 10 99 - 10 - 10555/3.1=2, 7190/4.9=2...(5) HD22 ASN 87 - QD2 LEU 83 lone 5 90 - 5 - 3.5/10577=2 HD21 ASN 78 - QD2 LEU 83 lone 4 63 - 7 - 1.7/10583=2 Peak 10590 from cnoeabs.peaks (7.66, 0.56, 22.31 ppm; 3.74 A): 3 out of 10 assignments used, quality = 0.94: H LYS 84 + QD2 LEU 83 OK 81 100 - 81 - 4.9=44, 3.6/10536=15...(24) QD PHE 79 + QD2 LEU 83 OK 50 73 - 69 - 2.4/10579=10...(24) HE3 TRP 16 + QD2 LEU 83 OK 34 84 - 41 - 4.3/11199=14...(9) H GLU 94 - QD2 LEU 83 OK 16 99 - 16 - 7185/4.7=3, 10592/2.1=2...(7) HE22 GLN 96 - QD2 LEU 83 OK 15 97 - 16 - 10592/2.1=2, 10957/3.8=2...(6) H GLU 54 - QD2 LEU 83 OK 12 95 - 12 - 7449=2, 10592/2.1=2...(5) H VAL 69 - QD2 LEU 83 OK 10 79 - 13 - ~9811=2, 4.0/10570=2...(5) HE21 GLN 19 - QD2 LEU 83 lone 4 88 - 5 - HD21 ASN 108 - QD2 LEU 83 lone 3 98 - 3 - HD21 ASN 20 - QD2 LEU 83 lone 3 92 - 3 - Peak 10591 from cnoeabs.peaks (7.50, 1.35, 26.27 ppm; 4.09 A): 4 out of 5 assignments used, quality = 0.88: H LEU 83 + HG LEU 83 OK 62 82 - 75 - 5.1=52, 10585/2.1=14...(9) HZ2 TRP 16 + HG LEU 83 OK 55 82 - 67 - 10585/2.1=20, ~11198=16...(10) HZ2 TRP 42 + HG LEU 83 OK 17 98 - 17 - 10585/2.1=4, ~10587=3...(7) H GLU 75 + HG LEU 83 OK 13 65 - 20 - 10538=4, 10589/2.1=4...(6) HZ2 TRP 60 - HG LEU 83 poor 9 65 - 13 - 10585/2.1=3, 2.8/9596=2...(4) Peak 10592 from cnoeabs.peaks (7.65, 1.35, 26.27 ppm; 5.19 A): 6 out of 9 assignments used, quality = 0.92: H LYS 84 + HG LEU 83 OK 73 98 - 75 - 7449/2.1=17...(19) HE3 TRP 16 + HG LEU 83 OK 31 68 - 46 - ~10588=12, 5.0/10591=11...(11) HE22 GLN 96 + HG LEU 83 OK 25 100 - 25 - 10957/3.7=4, 10590/2.1=3...(11) H GLU 94 + HG LEU 83 OK 24 100 - 24 - 7185/5.1=5, 10590/2.1=3...(9) H GLU 54 + HG LEU 83 OK 18 99 - 18 - 10559/3.7=3, 7449/2.1=3...(7) H VAL 69 + HG LEU 83 OK 11 61 - 18 - ~9811=4, 10586/2.1=2...(7) HE21 GLN 19 - HG LEU 83 lone 6 97 - 6 - HD21 ASN 20 - HG LEU 83 lone 5 99 - 5 - HD21 ASN 108 - HG LEU 83 lone 5 100 - 5 - Peak 10593 from cnoeabs.peaks (7.32, 1.35, 26.27 ppm; 4.78 A): 5 out of 12 assignments used, quality = 0.89: QE PHE 79 + HG LEU 83 OK 71 99 - 72 - ~10839=16, ~10835=14...(14) HH2 TRP 16 + HG LEU 83 OK 41 59 - 70 - ~10788=16, ~10585=15...(10) HE3 TRP 80 + HG LEU 83 OK 18 96 - 19 - 4.7/9998=12, 10584/2.1=4 HZ3 TRP 42 + HG LEU 83 OK 17 93 - 18 - ~10587=4, 4.3/10591=3...(6) HZ2 TRP 48 + HG LEU 83 OK 10 100 - 10 - 10584/2.1=3, 2.5/10824=1...(5) QD PHE 99 - HG LEU 83 lone 9 96 - 10 - 10584/2.1=2...(3) HE3 TRP 60 - HG LEU 83 lone 9 95 - 9 - 5.0/9605=2, 5.3/9596=2...(4) QE PHE 104 - HG LEU 83 lone 8 100 - 8 - 10510/2.1=2, 10584/2.1=2 H ASN 20 - HG LEU 83 lone 6 100 - 6 - 10584/2.1=2 HE22 GLN 50 - HG LEU 83 lone 6 70 - 8 - 6608/3.7=2, 11199/2.1=2 HZ PHE 10 - HG LEU 83 lone 4 100 - 4 - HE22 GLN 81 - HG LEU 83 lone 4 96 - 4 - Peak 10594 from cnoeabs.peaks (8.05, 0.56, 22.31 ppm; 4.10 A): 2 out of 4 assignments used, quality = 0.90: H LYS 88 + QD2 LEU 83 OK 86 100 - 86 - 3.0/10071=21...(20) H GLN 50 + QD2 LEU 83 OK 32 100 - 32 - 11197/3.8=7...(13) H LYS 52 - QD2 LEU 83 poor 8 59 - 14 - 6654/4.9=5, 4.9/10570=1...(4) H THR 8 - QD2 LEU 83 lone 8 94 - 8 - 11197/3.8=1...(3) Peak 10596 from cnoeabs.peaks (2.77, 2.50, 34.23 ppm; 3.33 A): 1 out of 16 assignments used, quality = 0.99: * HG2 GLN 81 + HG3 GLN 81 OK 99 99 - 100 - 1.8=100 HG2 GLN 81 - HG3 GLN 86 OK 35 96 - 37 - 10600=10, 3.0/10606=4...(14) HD2 ARG 66 - HG3 GLN 81 OK 10 87 - 12 - 9723/3.0=2, ~9721=2...(5) HB2 TRP 48 - HG3 GLN 81 lone 6 97 - 6 - HB2 ASN 108 - HG3 GLN 81 lone 4 100 - 4 - HE3 LYS 84 - HG3 GLN 81 lone 4 82 - 4 - HE3 LYS 84 - HG3 GLN 86 lone 3 76 - 4 - 10435/3.5=1 HB2 TRP 48 - HG3 GLN 86 lone 3 93 - 3 - 4.6/3361=1 HE3 LYS 52 - HG3 GLN 86 lone 2 66 - 4 - 10435/3.5=1 HE3 LYS 52 - HG3 GLN 81 lone 2 71 - 3 - HD2 ARG 66 - HG3 GLN 86 lone 2 81 - 2 - HB2 ASP 18 - HG3 GLN 81 lone 2 85 - 2 - HB2 ASP 18 - HG3 GLN 86 lone 2 79 - 2 - HB3 ASP 18 - HG3 GLN 81 lone 2 80 - 2 - HB3 ASP 18 - HG3 GLN 86 lone 1 75 - 2 - HB2 ASN 108 - HG3 GLN 86 lone 1 96 - 1 - Peak 10597 from cnoeabs.peaks (2.36, 2.63, 29.31 ppm; 3.83 A): 1 out of 12 assignments used, quality = 1.00: * HB2 GLN 81 + HB3 GLN 81 OK 100 100 - 100 - 1.8=100 HB2 GLU 101 - HB3 GLN 81 OK 35 100 - 35 - 10613=6, 10192/4.0=4...(12) HG2 GLU 75 - HB3 GLN 81 OK 24 97 - 25 - 10601/3.0=3, 10393/4.6=2...(12) HB3 LEU 17 - HB3 GLN 81 OK 17 100 - 17 - 8541/4.6=2, 10601/3.0=2...(6) HG2 GLU 54 - HB3 GLN 81 OK 11 97 - 11 - 10393/4.6=2, 10655/3.0=1...(4) HB2 PRO 100 - HB3 GLN 81 lone 10 99 - 10 - 10627/4.0=1, 10601/3.0=1 HG2 GLU 56 - HB3 GLN 81 lone 7 85 - 8 - 9521/3.0=2, ~9523=1, ~1737=1 HB2 PHE 41 - HB3 GLN 81 lone 3 87 - 3 - HG3 GLN 19 - HB3 GLN 81 lone 3 69 - 4 - HG2 GLN 50 - HB3 GLN 81 lone 2 75 - 3 - HB3 ASP 26 - HB3 GLN 81 lone 1 69 - 2 - HB2 ASP 26 - HB3 GLN 81 lone 1 59 - 2 - Peak 10598 from cnoeabs.peaks (2.77, 2.78, 34.23 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HG2 GLN 81 + HG2 GLN 81 OK 99 99 - 100 Peak 10599 from cnoeabs.peaks (2.62, 2.78, 34.23 ppm; 3.71 A): 1 out of 8 assignments used, quality = 1.00: * HB3 GLN 81 + HG2 GLN 81 OK 100 100 - 100 - 3.0=100 HG3 GLN 72 - HG2 GLN 81 OK 28 99 - 29 - 9873/3.7=5, 10603/1.8=4...(12) HE2 LYS 13 - HG2 GLN 81 OK 18 80 - 23 - 1.8/10600=5, 327/1.8=3...(9) HB3 PHE 10 - HG2 GLN 81 OK 14 65 - 22 - 2.5/10636=4, 4.4/10650=3...(10) HG3 GLU 75 - HG2 GLN 81 OK 11 67 - 16 - 1.8/10601=3, 9945/3.5=2...(6) HB3 ASP 65 - HG2 GLN 81 lone 7 79 - 8 - 1.8/10600=1, 10603/1.8=1 HB2 PHE 40 - HG2 GLN 81 lone 2 59 - 3 - HB2 ASP 46 - HG2 GLN 81 lone 1 59 - 1 - Peak 10600 from cnoeabs.peaks (2.49, 2.78, 34.23 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLN 81 + HG2 GLN 81 OK 100 100 - 100 - 1.8=100 HG3 GLN 86 - HG2 GLN 81 OK 36 98 - 37 - 10596=10, 10606/3.0=4...(14) HE3 LYS 13 - HG2 GLN 81 OK 21 99 - 21 - 10606/3.0=3, 1.8/10599=3...(9) HB3 TYR 39 - HG2 GLN 81 lone 6 96 - 6 - ~1105=1 HB2 ASP 53 - HG2 GLN 81 lone 5 97 - 5 - HB2 ASP 65 - HG2 GLN 81 lone 4 63 - 7 - 1.8/10599=1 Peak 10601 from cnoeabs.peaks (2.36, 2.78, 34.23 ppm; 3.88 A): 1 out of 12 assignments used, quality = 1.00: * HB2 GLN 81 + HG2 GLN 81 OK 100 100 - 100 - 3.0=100 HB2 GLU 101 - HG2 GLN 81 OK 31 100 - 31 - 10614=6, 10597/3.0=5...(11) HG2 GLU 75 - HG2 GLN 81 OK 18 97 - 19 - 10597/3.0=3, 9946/3.5=2...(7) HB3 LEU 17 - HG2 GLN 81 OK 15 100 - 15 - 8541/3.5=3, 10597/3.0=2...(4) HG2 GLU 56 - HG2 GLN 81 poor 9 85 - 11 - 9521=2, 1.8/9523=2, 4.0/9525=2 HB2 PRO 100 - HG2 GLN 81 lone 8 99 - 9 - 4.9/10611=2, 10597/3.0=1 HG2 GLU 54 - HG2 GLN 81 lone 8 97 - 8 - 10597/3.0=2, 10655/3.7=1 HG3 GLN 19 - HG2 GLN 81 lone 3 69 - 5 - HG2 GLN 50 - HG2 GLN 81 lone 2 75 - 3 - HB2 PHE 41 - HG2 GLN 81 lone 2 87 - 2 - HB3 ASP 26 - HG2 GLN 81 lone 1 69 - 2 - HB2 ASP 26 - HG2 GLN 81 lone 1 59 - 1 - Peak 10602 from cnoeabs.peaks (2.48, 2.50, 34.23 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG3 GLN 81 + HG3 GLN 81 OK 95 95 - 100 HG3 GLN 86 + HG3 GLN 86 OK 79 79 - 100 Peak 10603 from cnoeabs.peaks (2.62, 2.50, 34.23 ppm; 3.68 A): 1 out of 16 assignments used, quality = 1.00: * HB3 GLN 81 + HG3 GLN 81 OK 100 100 - 100 - 3.0=100 HB3 GLN 81 - HG3 GLN 86 OK 40 96 - 42 - 10606=7, 3.0/10600=6...(19) HG3 GLN 72 - HG3 GLN 81 OK 29 99 - 30 - 10599/1.8=6, 9873/3.7=5...(13) HE2 LYS 13 - HG3 GLN 81 OK 21 80 - 27 - 10599/1.8=4, 327=3...(10) HB3 PHE 10 - HG3 GLN 81 OK 14 65 - 22 - ~10636=3, 2.5/10638=3...(11) HG3 GLU 75 - HG3 GLN 81 OK 12 67 - 17 - 10599/1.8=2, ~10601=2...(8) HG3 GLN 72 - HG3 GLN 86 lone 8 95 - 8 - 2308/1.8=1, 1.8/3357=1 HE2 LYS 13 - HG3 GLN 86 poor 8 75 - 10 - 327=1, ~3357=1, ~3348=1 HG3 GLU 75 - HG3 GLN 86 poor 7 62 - 12 - 3.0/3339=2, 3.0/3339=2 HB3 ASP 65 - HG3 GLN 81 lone 7 79 - 8 - 10599/1.8=1 HB2 PHE 40 - HG3 GLN 81 lone 2 59 - 4 - 4.1/6482=1 HB3 PHE 10 - HG3 GLN 86 lone 2 60 - 3 - HB2 PHE 40 - HG3 GLN 86 lone 1 54 - 2 - 4.1/6482=1 HB3 ASP 65 - HG3 GLN 86 lone 1 73 - 1 - HB2 ASP 46 - HG3 GLN 86 lone 1 54 - 1 - HB2 ASP 46 - HG3 GLN 81 lone 1 59 - 1 - Peak 10604 from cnoeabs.peaks (3.87, 2.50, 34.23 ppm; 5.65 A): 2 out of 18 assignments used, quality = 1.00: HA GLN 81 + HG3 GLN 81 OK 100 100 - 100 - 3.7=100 HA GLN 81 + HG3 GLN 86 OK 58 97 - 60 - 3.0/10606=10...(15) HA VAL 69 - HG3 GLN 81 OK 40 100 - 40 - 8456/3.0=9, 10605/1.8=8...(11) HA GLU 94 - HG3 GLN 81 OK 18 99 - 18 - 10609/3.0=3, 10605/1.8=3...(5) HD3 PRO 43 - HG3 GLN 81 OK 17 100 - 17 - 10609/3.0=4, 10605/1.8=4...(5) HA GLU 94 - HG3 GLN 86 OK 14 96 - 14 - 2594/5.0=2, 2593/3.0=1 HA ILE 61 - HG3 GLN 81 OK 14 71 - 19 - ~8373=3, ~9623=3...(9) HB3 SER 107 - HG3 GLN 81 OK 13 95 - 13 - 10605/1.8=2, 10609/3.0=2...(6) HB2 SER 107 - HG3 GLN 81 OK 11 85 - 12 - ~10605=2, 10605/1.8=2...(6) HD3 PRO 43 - HG3 GLN 86 lone 7 97 - 7 - ~10039=1 HA VAL 69 - HG3 GLN 86 lone 7 97 - 8 - HB3 SER 4 - HG3 GLN 81 lone 7 100 - 7 - 10605/1.8=1, 10609/3.0=1 HA3 GLY 32 - HG3 GLN 81 lone 4 75 - 5 - HA3 GLY 32 - HG3 GLN 86 lone 3 69 - 5 - ~9102=2 HB3 SER 107 - HG3 GLN 86 lone 3 90 - 3 - HB3 SER 4 - HG3 GLN 86 lone 3 97 - 3 - HA ILE 61 - HG3 GLN 86 lone 2 66 - 3 - HB2 SER 107 - HG3 GLN 86 lone 2 79 - 3 - Peak 10605 from cnoeabs.peaks (3.86, 2.78, 34.23 ppm; 4.87 A): 1 out of 9 assignments used, quality = 1.00: * HA GLN 81 + HG2 GLN 81 OK 100 100 - 100 - 3.7=100 HA VAL 69 - HG2 GLN 81 OK 31 100 - 31 - 8456/3.0=8, 10615/3.0=4...(9) HD3 PRO 43 - HG2 GLN 81 OK 15 100 - 15 - 10609/3.0=3, 10615/3.0=2...(6) HA GLU 94 - HG2 GLN 81 OK 12 98 - 12 - 10609/3.0=3, 10615/3.0=2...(4) HA ILE 61 - HG2 GLN 81 poor 10 63 - 15 - 3.2/9623=2, ~8373=2...(6) HB3 SER 107 - HG2 GLN 81 lone 9 97 - 10 - 10609/3.0=2, 10615/3.0=1 HB2 SER 107 - HG2 GLN 81 lone 7 79 - 9 - ~10609=1, 10609/3.0=1 HB3 SER 4 - HG2 GLN 81 lone 5 100 - 5 - HA3 GLY 32 - HG2 GLN 81 lone 3 82 - 3 - Peak 10606 from cnoeabs.peaks (2.49, 2.63, 29.31 ppm; 4.33 A): 2 out of 7 assignments used, quality = 1.00: HG3 GLN 81 + HB3 GLN 81 OK 99 99 - 100 - 3.0=100 HG3 GLN 86 + HB3 GLN 81 OK 50 95 - 53 - 10600/3.0=8, 10603=8...(19) HE3 LYS 13 - HB3 GLN 81 OK 39 100 - 40 - 10631/1.8=6, 10600/3.0=5...(18) HB2 ASP 65 - HB3 GLN 81 OK 10 71 - 14 - 10631/1.8=1, 3.0/2006=1...(4) HB3 TYR 39 - HB3 GLN 81 OK 10 92 - 11 - 10600/3.0=1, ~1105=1...(6) HB2 ASP 53 - HB3 GLN 81 lone 9 99 - 9 - 10629/4.6=2, 10631/1.8=2...(4) HG3 GLN 49 - HB3 GLN 81 lone 2 61 - 3 - Peak 10607 from cnoeabs.peaks (2.63, 2.63, 29.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 81 + HB3 GLN 81 OK 100 100 - 100 Peak 10608 from cnoeabs.peaks (2.78, 2.63, 29.31 ppm; 6.00 A): 1 out of 8 assignments used, quality = 1.00: HG2 GLN 81 + HB3 GLN 81 OK 100 100 - 100 - 3.0=100 HD2 ARG 66 - HB3 GLN 81 OK 36 98 - 37 - 9723/1.8=10, ~9721=6...(11) HB2 PHE 10 - HB3 GLN 81 OK 32 65 - 49 - 4.4/11138=7, ~10636=7...(17) HB2 TRP 48 - HB3 GLN 81 OK 17 100 - 17 - 10652/3.0=3, 10614/1.8=2...(8) HE3 LYS 84 - HB3 GLN 81 OK 14 97 - 14 - 10652/3.0=3, 10975/4.6=2...(4) HB2 ASN 108 - HB3 GLN 81 OK 12 100 - 12 - 10652/3.0=2, 10614/1.8=2...(5) HE3 LYS 52 - HB3 GLN 81 OK 11 92 - 12 - 10652/3.0=2, 10975/4.6=1...(4) HB2 ASP 18 - HB3 GLN 81 lone 4 61 - 7 - Peak 10609 from cnoeabs.peaks (3.86, 2.63, 29.31 ppm; 5.14 A): 2 out of 9 assignments used, quality = 1.00: * HA GLN 81 + HB3 GLN 81 OK 100 100 - 100 - 3.0=100 HA VAL 69 + HB3 GLN 81 OK 53 100 - 54 - 8456=10, 10605/3.0=6...(23) HD3 PRO 43 - HB3 GLN 81 OK 25 100 - 25 - ~11173=3, 10615/1.8=3...(10) HA GLU 94 - HB3 GLN 81 OK 22 98 - 23 - 10630/4.6=3, 10615/1.8=3...(7) HA ILE 61 - HB3 GLN 81 OK 14 63 - 22 - 3.2/8373=4, 3.6/9653=2...(9) HB3 SER 107 - HB3 GLN 81 OK 13 97 - 13 - 10605/3.0=2, 10615/1.8=2...(4) HB2 SER 107 - HB3 GLN 81 poor 9 79 - 12 - 10605/3.0=1, ~10605=1...(5) HB3 SER 4 - HB3 GLN 81 lone 7 100 - 7 - HA3 GLY 32 - HB3 GLN 81 lone 4 82 - 5 - Peak 10610 from cnoeabs.peaks (4.38, 2.63, 29.31 ppm; 4.66 A): 4 out of 4 assignments used, quality = 0.78: * HA ASN 78 + HB3 GLN 81 OK 57 100 - 57 - 9985/4.0=26, 9989=17...(9) HA ASP 82 + HB3 GLN 81 OK 24 67 - 35 - ~10393=12, 10384/3.0=9...(6) HA ASN 85 + HB3 GLN 81 OK 21 88 - 24 - 10633/3.0=5, ~10018=5...(7) HA VAL 103 + HB3 GLN 81 OK 13 100 - 13 - 10611/3.0=2, 10633/3.0=2...(6) Peak 10611 from cnoeabs.peaks (4.38, 2.78, 34.23 ppm; 5.80 A): 5 out of 5 assignments used, quality = 0.89: * HA ASN 78 + HG2 GLN 81 OK 58 100 - 58 - 9985/4.9=32...(6) HA ASP 82 + HG2 GLN 81 OK 38 75 - 51 - 10384/1.8=16, ~10629=14...(7) HA ASN 85 + HG2 GLN 81 OK 34 82 - 42 - ~10018=9, 4.4/10650=9...(8) HA GLU 101 + HG2 GLN 81 OK 25 65 - 38 - 3.0/10614=8, ~10597=5...(14) HA VAL 103 + HG2 GLN 81 OK 17 100 - 17 - 10610/3.0=5, 10633/1.8=3...(6) Peak 10613 from cnoeabs.peaks (2.62, 2.35, 29.31 ppm; 3.74 A): 1 out of 16 assignments used, quality = 1.00: * HB3 GLN 81 + HB2 GLN 81 OK 100 100 - 100 - 1.8=100 HG3 GLN 72 - HB2 GLN 81 OK 42 99 - 43 - 9873/3.0=6, ~2308=5...(18) HB3 GLN 81 - HB2 GLU 101 OK 35 100 - 35 - 10597=7, 4.0/10192=4...(12) HE2 LYS 13 - HB2 GLN 81 OK 24 80 - 30 - 1.8/10631=5, ~10606=4...(12) HG3 GLN 72 - HB2 GLU 101 OK 23 99 - 23 - 2312/4.1=5, 4.1/10922=3...(10) HG3 GLU 75 - HB2 GLU 101 OK 16 67 - 25 - 10950/3.0=4, 10950/3.0=4...(9) HG3 GLU 75 - HB2 GLN 81 OK 15 67 - 23 - ~10597=3, 10653/3.0=2...(13) HB3 PHE 10 - HB2 GLN 81 OK 15 65 - 23 - ~10636=3, 10599/3.0=2...(10) HB3 ASP 65 - HB2 GLN 81 poor 8 79 - 10 - 1.8/10631=1, 10599/3.0=1 HE2 LYS 13 - HB2 GLU 101 lone 4 80 - 4 - HB2 PHE 40 - HB2 GLN 81 lone 3 59 - 5 - HB3 PHE 10 - HB2 GLU 101 lone 2 65 - 4 - HB2 PHE 40 - HB2 GLU 101 lone 2 59 - 4 - 5.8/10764=1 HB3 ASP 65 - HB2 GLU 101 lone 1 78 - 2 - HB2 ASP 46 - HB2 GLU 101 lone 1 59 - 1 - HB2 ASP 46 - HB2 GLN 81 lone 1 59 - 1 - Peak 10614 from cnoeabs.peaks (2.77, 2.36, 29.31 ppm; 4.33 A): 1 out of 16 assignments used, quality = 1.00: * HG2 GLN 81 + HB2 GLN 81 OK 100 100 - 100 - 3.0=100 HG2 GLN 81 - HB2 GLU 101 OK 37 100 - 37 - 10601=8, 3.0/10597=6...(13) HD2 ARG 66 - HB2 GLN 81 OK 22 92 - 24 - 9723=6, 1.8/9721=5...(10) HB2 TRP 48 - HB2 GLN 81 lone 9 99 - 9 - 10608/1.8=1, 10652/3.0=1...(4) HE3 LYS 84 - HB2 GLN 81 lone 7 88 - 8 - 10652/3.0=2, 10608/1.8=1 HB2 ASN 108 - HB2 GLN 81 lone 7 100 - 7 - 10608/1.8=1 HE3 LYS 52 - HB2 GLN 81 lone 4 79 - 6 - HB2 ASP 18 - HB2 GLN 81 lone 4 79 - 5 - HB2 ASP 18 - HB2 GLU 101 lone 4 78 - 5 - HB3 ASP 18 - HB2 GLU 101 lone 3 72 - 5 - HB3 ASP 18 - HB2 GLN 81 lone 3 73 - 4 - HD2 ARG 66 - HB2 GLU 101 lone 3 91 - 3 - HB2 TRP 48 - HB2 GLU 101 lone 2 99 - 2 - HB2 ASN 108 - HB2 GLU 101 lone 2 100 - 2 - HE3 LYS 84 - HB2 GLU 101 lone 2 87 - 2 - HE3 LYS 52 - HB2 GLU 101 lone 1 78 - 2 - Peak 10615 from cnoeabs.peaks (3.86, 2.36, 29.31 ppm; 4.85 A): 2 out of 18 assignments used, quality = 1.00: * HA GLN 81 + HB2 GLN 81 OK 100 100 - 100 - 3.0=100 HA GLN 81 + HB2 GLU 101 OK 48 100 - 48 - 3.0/10192=9, 10655=7...(17) HA VAL 69 - HB2 GLN 81 OK 43 100 - 43 - 8456/1.8=9, 10605/3.0=5...(17) HD3 PRO 43 - HB2 GLN 81 OK 23 100 - 23 - 10609/1.8=4, ~11173=3...(10) HA VAL 69 - HB2 GLU 101 OK 21 100 - 21 - 2172/4.1=6, 2174/3.0=2...(5) HA GLU 94 - HB2 GLN 81 OK 19 98 - 19 - 10609/1.8=3, 10630/4.6=3...(6) HA GLU 94 - HB2 GLU 101 OK 16 97 - 16 - 2593/3.0=1, 2593/3.0=1 HB3 SER 107 - HB2 GLN 81 OK 12 97 - 12 - 10609/1.8=2, 10605/3.0=2...(5) HA ILE 61 - HB2 GLN 81 OK 10 63 - 16 - ~8373=3, 10609/1.8=2...(7) HB2 SER 107 - HB2 GLN 81 poor 9 79 - 11 - ~10609=2, 10609/1.8=1...(4) HB3 SER 4 - HB2 GLN 81 lone 6 100 - 6 - 10609/1.8=1 HD3 PRO 43 - HB2 GLU 101 lone 5 100 - 5 - HA3 GLY 32 - HB2 GLN 81 lone 4 82 - 5 - HA3 GLY 32 - HB2 GLU 101 lone 3 81 - 4 - HB3 SER 107 - HB2 GLU 101 lone 3 97 - 3 - HB3 SER 4 - HB2 GLU 101 lone 2 100 - 2 - HA ILE 61 - HB2 GLU 101 lone 2 62 - 3 - HB2 SER 107 - HB2 GLU 101 lone 2 78 - 2 - Peak 10631 from cnoeabs.peaks (2.48, 2.35, 29.31 ppm; 3.96 A): 2 out of 20 assignments used, quality = 0.96: * HG3 GLN 81 + HB2 GLN 81 OK 95 95 - 100 - 3.0=100 HG3 GLN 86 + HB2 GLN 81 OK 35 85 - 42 - 10606/1.8=7, 10600/3.0=7...(17) HE3 LYS 13 - HB2 GLN 81 OK 35 100 - 35 - 10606/1.8=6, 10600/3.0=4...(16) HG3 GLN 81 - HB2 GLU 101 OK 28 94 - 30 - 1.8/10601=6, 3.0/10597=5...(10) HB2 ASP 53 - HB2 GLN 81 lone 9 100 - 9 - 10606/1.8=1, 10629/4.6=1 HB2 ASP 65 - HB2 GLN 81 lone 9 87 - 10 - 10606/1.8=2, 1.8/10613=1 HB3 TYR 39 - HB2 GLN 81 lone 8 79 - 10 - 10606/1.8=2, 10600/3.0=1...(4) HE3 LYS 13 - HB2 GLU 101 lone 5 100 - 5 - HG3 GLN 49 - HB2 GLU 101 lone 5 78 - 6 - HG3 GLN 86 - HB2 GLU 101 lone 4 85 - 5 - HB2 ASP 53 - HB2 GLU 101 lone 4 100 - 4 - 4.5/6687=2 HG3 GLN 49 - HB2 GLN 81 lone 2 79 - 2 - HE3 LYS 98 - HB2 GLN 81 lone 2 69 - 2 - HE2 LYS 98 - HB2 GLN 81 lone 1 63 - 2 - HB3 ASN 20 - HB2 GLU 101 lone 1 73 - 2 - HE3 LYS 98 - HB2 GLU 101 lone 1 69 - 2 - HE2 LYS 98 - HB2 GLU 101 lone 1 63 - 2 - HB2 ASP 65 - HB2 GLU 101 lone 1 86 - 1 - HB3 ASN 20 - HB2 GLN 81 lone 1 73 - 2 - HB3 TYR 39 - HB2 GLU 101 lone 1 78 - 1 - Peak 10633 from cnoeabs.peaks (4.38, 2.50, 34.23 ppm; 4.37 A): 8 out of 10 assignments used, quality = 0.93: HA ASN 78 + HG3 GLN 81 OK 42 100 - 42 - 9985/4.9=18...(6) HA ASN 85 + HG3 GLN 86 OK 38 76 - 50 - 3.6/7501=22, 2.9/10018=9...(9) HA ASP 82 + HG3 GLN 81 OK 33 75 - 44 - 10384=12, 3.0/10629=11...(11) HA ASN 85 + HG3 GLN 81 OK 33 82 - 41 - 4.4/10012=9, 4.4/10013=8...(8) HA ASN 78 + HG3 GLN 86 OK 25 96 - 26 - 2475/3.5=4, 3.0/10010=4...(10) HA ASP 82 + HG3 GLN 86 OK 18 69 - 26 - 10384=6, 3.0/10629=6...(8) HA GLU 101 + HG3 GLN 81 OK 18 65 - 28 - ~10614=4, ~10601=4...(12) HA VAL 103 + HG3 GLN 81 OK 12 100 - 11 - 10610/3.0=3, 10611/1.8=2 HA VAL 103 - HG3 GLN 86 lone 4 97 - 4 - HA GLU 101 - HG3 GLN 86 lone 3 60 - 4 - Peak 10636 from cnoeabs.peaks (7.02, 2.78, 34.23 ppm; 4.92 A): 1 out of 5 assignments used, quality = 1.00: HE21 GLN 81 + HG2 GLN 81 OK 100 100 - 100 - 3.5=100 QD PHE 10 - HG2 GLN 81 OK 37 88 - 42 - 2.2/10650=8, 10638/1.8=6...(13) QE PHE 99 - HG2 GLN 81 OK 13 79 - 17 - 2.2/10639=3, 10638/1.8=2...(8) HD21 ASN 68 - HG2 GLN 81 lone 7 67 - 10 - 9771/3.0=1, 10638/1.8=1 H LYS 58 - HG2 GLN 81 lone 5 99 - 5 - Peak 10638 from cnoeabs.peaks (7.02, 2.50, 34.23 ppm; 4.68 A): 1 out of 12 assignments used, quality = 1.00: HE21 GLN 81 + HG3 GLN 81 OK 100 100 - 100 - 3.5=100 HE21 GLN 81 - HG3 GLN 86 OK 35 97 - 37 - 3.5/10600=8, 10976=8...(9) QD PHE 10 - HG3 GLN 81 OK 34 93 - 37 - 10636/1.8=8, ~10650=6...(12) HE22 GLN 72 - HG3 GLN 81 OK 15 63 - 24 - ~7011=5, 7019/3.0=5...(7) QE PHE 99 - HG3 GLN 81 OK 12 85 - 14 - 10636/1.8=3, ~10639=2...(7) QE PHE 99 - HG3 GLN 86 poor 8 79 - 10 - ~10729=1, 2.2/10973=1 HD21 ASN 68 - HG3 GLN 81 lone 7 75 - 10 - 10636/1.8=2, 9771/3.0=1...(5) QD PHE 10 - HG3 GLN 86 lone 6 87 - 6 - 5512/3.5=1 HE22 GLN 72 - HG3 GLN 86 lone 5 58 - 8 - 3.5/10603=1, 3.5/3357=1 H LYS 58 - HG3 GLN 81 lone 5 97 - 5 - 10636/1.8=1 H LYS 58 - HG3 GLN 86 lone 4 93 - 4 - HD21 ASN 68 - HG3 GLN 86 lone 3 69 - 4 - Peak 10639 from cnoeabs.peaks (7.31, 2.78, 34.23 ppm; 4.37 A): 3 out of 13 assignments used, quality = 0.95: HE22 GLN 81 + HG2 GLN 81 OK 87 87 - 100 - 3.5=100 HE3 TRP 80 + HG2 GLN 81 OK 43 99 - 43 - 10933/3.0=13...(9) HZ PHE 10 + HG2 GLN 81 OK 31 98 - 31 - 2.2/10650=6, 3.8/10636=5...(11) QD PHE 99 - HG2 GLN 81 OK 19 99 - 19 - 2.2/10636=2, 10659/3.7=2...(8) HE22 GLN 86 - HG2 GLN 81 OK 16 63 - 26 - 3.5/10600=7, ~7511=6...(7) HZ2 TRP 48 - HG2 GLN 81 OK 13 98 - 13 - 10892=1, 10659/3.7=1 HE3 TRP 60 - HG2 GLN 81 OK 12 99 - 12 - 10659/3.7=2, 2.5/10650=2...(5) H ASN 20 - HG2 GLN 81 OK 11 100 - 11 - 8862=2, 10659/3.7=2, 10619/4.9=1 QE PHE 79 - HG2 GLN 81 OK 11 100 - 11 - 10619/4.9=2, 10659/3.7=2...(6) HE3 TRP 48 - HG2 GLN 81 poor 7 63 - 11 - 4.2/8603=1, 2.5/11072=1 QE PHE 104 - HG2 GLN 81 lone 5 100 - 5 - HZ3 TRP 42 - HG2 GLN 81 lone 3 82 - 4 - HH2 TRP 42 - HG2 GLN 81 lone 3 71 - 4 - Peak 10642 from cnoeabs.peaks (7.30, 2.63, 29.31 ppm; 5.71 A): 4 out of 14 assignments used, quality = 0.95: HE3 TRP 80 + HB3 GLN 81 OK 71 100 - 71 - 10933=29, 11291/4.0=26...(10) HE22 GLN 81 + HB3 GLN 81 OK 63 63 - 100 - 4.6=100 HZ PHE 10 + HB3 GLN 81 OK 40 87 - 47 - 2.2/11138=8, 10796/3.0=7...(12) HE22 GLN 86 + HB3 GLN 81 OK 30 87 - 36 - 3.5/10606=10, 7519/3.0=7...(8) QD PHE 99 - HB3 GLN 81 OK 27 100 - 27 - 10659/3.0=4, 10639/3.0=3...(11) HE3 TRP 60 - HB3 GLN 81 OK 21 100 - 21 - ~11085=4, 10891/3.0=4...(8) QE PHE 79 - HB3 GLN 81 OK 17 99 - 18 - 10619/4.0=4, 10659/3.0=3...(7) H ASN 20 - HB3 GLN 81 OK 14 96 - 14 - 8862/3.0=3, 10659/3.0=3...(5) HZ2 TRP 48 - HB3 GLN 81 OK 13 87 - 15 - 10639/3.0=2, 10659/3.0=2...(6) HE3 TRP 48 - HB3 GLN 81 OK 12 87 - 14 - 9297/3.0=2, 4.2/10608=2...(4) QE PHE 104 - HB3 GLN 81 lone 7 96 - 7 - 10619/4.0=1, 10659/3.0=1 HH2 TRP 60 - HB3 GLN 81 poor 7 61 - 11 - ~11085=4, ~10661=3, ~10650=2 HH2 TRP 42 - HB3 GLN 81 lone 7 92 - 7 - 10659/3.0=1 H PHE 99 - HB3 GLN 81 lone 1 59 - 2 - Peak 10644 from cnoeabs.peaks (7.96, 2.50, 34.23 ppm; 5.25 A): 4 out of 8 assignments used, quality = 0.85: HD22 ASN 85 + HG3 GLN 81 OK 52 95 - 55 - 10013=20, 1.7/10012=20...(7) HD22 ASN 85 + HG3 GLN 86 OK 50 90 - 56 - 10013=21, 1.7/10012=18...(9) H GLN 96 + HG3 GLN 86 OK 24 94 - 25 - 3.0/10026=5, 7203/5.0=3...(9) H VAL 76 + HG3 GLN 86 OK 21 91 - 23 - 7079/3.0=3, 7072/5.0=2...(10) H VAL 76 - HG3 GLN 81 lone 9 96 - 10 - 4.6/3339=2, 4.6/3339=2 H GLN 96 - HG3 GLN 81 lone 6 98 - 6 - HD22 ASN 68 - HG3 GLN 81 lone 6 65 - 9 - ~9771=2, 1.7/10638=1, ~10636=1 HD22 ASN 68 - HG3 GLN 86 lone 3 60 - 4 - Peak 10647 from cnoeabs.peaks (9.45, 2.63, 29.31 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: H GLN 81 + HB3 GLN 81 OK 100 100 - 100 - 4.0=100 Peak 10648 from cnoeabs.peaks (9.45, 2.78, 34.23 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: H GLN 81 + HG2 GLN 81 OK 100 100 - 100 - 4.9=100 Peak 10649 from cnoeabs.peaks (9.47, 2.50, 34.23 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.98: H GLN 81 + HG3 GLN 81 OK 98 98 - 100 - 4.9=100 H GLN 81 - HG3 GLN 86 OK 43 94 - 47 - 4.0/10606=9, 4.9/10600=9...(10) HE1 TRP 48 - HG3 GLN 81 poor 9 61 - 15 - ~10892=2, ~10639=2...(7) HE1 TRP 48 - HG3 GLN 86 lone 2 56 - 4 - Peak 10650 from cnoeabs.peaks (7.22, 2.78, 34.23 ppm; 5.23 A): 4 out of 8 assignments used, quality = 0.84: HD21 ASN 85 + HG2 GLN 81 OK 45 96 - 47 - 10012/1.8=19, ~10013=14...(7) HZ3 TRP 80 + HG2 GLN 81 OK 45 99 - 46 - ~10933=13, 10661/3.7=12...(10) QE PHE 10 + HG2 GLN 81 OK 39 85 - 46 - 2.2/10636=9, 10661/3.7=7...(14) HZ3 TRP 60 + HG2 GLN 81 OK 13 100 - 13 - 11085/3.7=4, 2.5/10639=2 HZ PHE 79 - HG2 GLN 81 lone 9 87 - 10 - 10661/3.7=2, 2.2/10639=2 H PHE 99 - HG2 GLN 81 lone 5 73 - 7 - 4.5/10639=2, 6.5/10636=2 HD1 TRP 60 - HG2 GLN 81 lone 5 77 - 6 - 10661/3.7=1, 5.1/10639=1 HH2 TRP 60 - HG2 GLN 81 lone 4 71 - 6 - 4.3/10639=2, 10661/3.7=1 Peak 10651 from cnoeabs.peaks (3.86, 3.86, 57.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 81 + HA GLN 81 OK 100 100 - 100 Peak 10652 from cnoeabs.peaks (2.78, 3.86, 57.93 ppm; 6.00 A): 1 out of 8 assignments used, quality = 1.00: HG2 GLN 81 + HA GLN 81 OK 100 100 - 100 - 3.7=100 HD2 ARG 66 - HA GLN 81 OK 27 99 - 28 - 9723/3.0=9, 10608/3.0=6...(6) HB2 PHE 10 - HA GLN 81 OK 24 65 - 37 - 4.4/10661=7, 5.8/10796=5...(11) HE3 LYS 84 - HA GLN 81 OK 20 97 - 20 - 5.0/11173=5, 5.0/11179=5...(6) HB2 TRP 48 - HA GLN 81 OK 17 100 - 16 - 10608/3.0=3, 10614/3.0=2...(8) HB2 ASN 108 - HA GLN 81 OK 11 100 - 11 - 10608/3.0=2, 10614/3.0=2 HE3 LYS 52 - HA GLN 81 OK 10 92 - 11 - 10608/3.0=2, 10975/5.9=1 HB2 ASP 18 - HA GLN 81 lone 5 61 - 8 - 3.9/10656=2 Peak 10653 from cnoeabs.peaks (2.61, 3.86, 57.93 ppm; 5.03 A): 2 out of 6 assignments used, quality = 0.99: * HB3 GLN 81 + HA GLN 81 OK 96 96 - 100 - 3.0=100 HG3 GLN 72 + HA GLN 81 OK 63 93 - 68 - 9873=11, 1.8/9872=9...(21) HE2 LYS 13 - HA GLN 81 OK 39 93 - 42 - 3.0/11173=7, 3.0/11173=7...(13) HG3 GLU 75 - HA GLN 81 OK 27 84 - 33 - 10500/3.6=5, 1.8/10655=4...(12) HB3 ASP 65 - HA GLN 81 poor 9 61 - 15 - 1.8/10654=2, 10599/3.7=1...(7) HB2 ASP 46 - HA GLN 81 lone 2 77 - 3 - Peak 10654 from cnoeabs.peaks (2.49, 3.86, 57.93 ppm; 6.00 A): 3 out of 7 assignments used, quality = 1.00: HG3 GLN 81 + HA GLN 81 OK 99 99 - 100 - 3.7=100 HG3 GLN 86 + HA GLN 81 OK 59 96 - 63 - 10606/3.0=11...(15) HE3 LYS 13 + HA GLN 81 OK 54 100 - 54 - 10606/3.0=8, 3.0/11173=8...(14) HB2 ASP 53 - HA GLN 81 OK 15 99 - 15 - 10629/3.6=4, 10606/3.0=2...(7) HB2 ASP 65 - HA GLN 81 OK 14 71 - 19 - 10384/4.8=3, 10606/3.0=2...(10) HB3 TYR 39 - HA GLN 81 OK 13 92 - 14 - 10629/3.6=3, 10606/3.0=2...(7) HG3 GLN 49 - HA GLN 81 lone 3 61 - 5 - Peak 10655 from cnoeabs.peaks (2.36, 3.86, 57.93 ppm; 5.29 A): 2 out of 12 assignments used, quality = 1.00: * HB2 GLN 81 + HA GLN 81 OK 100 100 - 100 - 3.0=100 HB2 GLU 101 + HA GLN 81 OK 53 100 - 53 - 10192/3.0=10...(21) HG2 GLU 75 - HA GLN 81 OK 34 95 - 36 - 10393/3.6=5, 10597/3.0=5...(12) HB3 LEU 17 - HA GLN 81 OK 32 100 - 33 - 3.1/11174=5, 3.1/11174=5...(14) HG2 GLU 54 - HA GLN 81 OK 20 99 - 20 - 10393/3.6=4, 10597/3.0=2...(6) HB2 PRO 100 - HA GLN 81 OK 16 98 - 16 - 10627/3.0=3, 10597/3.0=2...(6) HG2 GLU 56 - HA GLN 81 poor 10 81 - 12 - 9521/3.7=3, 10597/3.0=2...(5) HB2 PHE 41 - HA GLN 81 lone 5 82 - 6 - HG3 GLN 19 - HA GLN 81 lone 4 63 - 7 - 5.0/10659=2 HG2 GLN 50 - HA GLN 81 lone 4 70 - 6 - HB3 ASP 26 - HA GLN 81 lone 3 75 - 5 - HB2 ASP 26 - HA GLN 81 lone 3 65 - 4 - Peak 10656 from cnoeabs.peaks (8.44, 3.86, 57.93 ppm; 6.00 A): 2 out of 8 assignments used, quality = 0.94: H ASP 82 + HA GLN 81 OK 85 85 - 100 - 3.6=100 H ASN 78 + HA GLN 81 OK 60 95 - 64 - ~9985=29, ~10610=14...(7) H THR 74 - HA GLN 81 OK 16 61 - 27 - 4.6/7022=8, 3.6/11173=8...(7) H ALA 22 - HA GLN 81 OK 14 91 - 16 - 4.6/11066=5, 6272/4.8=3...(4) H ASP 18 - HA GLN 81 OK 13 68 - 19 - 4.9/11174=5, 4.9/11174=5...(4) H LEU 55 - HA GLN 81 OK 12 100 - 12 - 10193/3.0=2, 10617/3.0=2 H TRP 48 - HA GLN 81 lone 9 90 - 10 - 4.0/10652=2, 8600/3.7=2 H HIS 7 - HA GLN 81 lone 5 61 - 9 - 4.3/11174=2, 4.3/11174=2 Peak 10658 from cnoeabs.peaks (9.46, 3.86, 57.93 ppm; 5.65 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 81 + HA GLN 81 OK 100 100 - 100 - 3.0=100 Peak 10659 from cnoeabs.peaks (7.30, 3.86, 57.93 ppm; 4.23 A): 7 out of 13 assignments used, quality = 0.82: HE3 TRP 80 + HA GLN 81 OK 42 100 - 42 - 11291/3.0=15...(7) HE22 GLN 81 + HA GLN 81 OK 31 70 - 45 - 5.9=37, 1.7/9777=5...(4) HZ PHE 10 + HA GLN 81 OK 22 91 - 25 - 2.2/10661=6, 10796=4...(10) QD PHE 99 + HA GLN 81 OK 15 100 - 15 - 10619/3.0=2, 10639/3.7=2...(5) HE3 TRP 60 + HA GLN 81 OK 13 100 - 13 - 2.5/10661=3, 10891=2...(5) HE22 GLN 86 + HA GLN 81 OK 12 82 - 15 - 7519/3.7=5, 3.5/10654=4...(5) H ASN 20 + HA GLN 81 OK 11 98 - 11 - 4.6/11066=3, 8862/3.7=2 QE PHE 79 - HA GLN 81 poor 10 100 - 10 - 10619/3.0=3, 2.2/10661=2 HZ2 TRP 48 - HA GLN 81 lone 7 91 - 8 - 10639/3.7=1 HE3 TRP 48 - HA GLN 81 lone 6 82 - 7 - 4.2/10652=1 QE PHE 104 - HA GLN 81 lone 4 98 - 5 - HH2 TRP 42 - HA GLN 81 lone 4 88 - 5 - HZ3 TRP 42 - HA GLN 81 lone 2 63 - 4 - Peak 10661 from cnoeabs.peaks (7.23, 3.86, 57.93 ppm; 4.70 A): 4 out of 8 assignments used, quality = 0.78: HZ3 TRP 80 + HA GLN 81 OK 49 99 - 50 - ~11291=14, ~10933=11...(9) HD21 ASN 85 + HA GLN 81 OK 31 96 - 33 - 10014/4.8=17...(3) QE PHE 10 + HA GLN 81 OK 27 87 - 32 - 10650/3.7=6, 2.2/10796=5...(12) HZ3 TRP 60 + HA GLN 81 OK 14 100 - 13 - 11085=4, 2.5/10659=3...(5) HZ PHE 79 - HA GLN 81 lone 8 88 - 9 - ~10619=3, 2.2/10659=2 HH2 TRP 60 - HA GLN 81 lone 6 73 - 8 - 2.4/11085=4, 4.3/10659=2 HD1 TRP 60 - HA GLN 81 lone 5 75 - 7 - 6.6/11085=2, 5.1/10659=2 H PHE 99 - HA GLN 81 lone 3 75 - 5 - 4.5/10659=2 Peak 10662 from cnoeabs.peaks (1.33, 0.63, 25.54 ppm; 5.98 A): 4 out of 8 assignments used, quality = 0.96: HB3 LYS 98 + QD2 LEU 12 OK 67 88 - 76 - 3.0/8073=10, ~8769=8...(38) HG3 LYS 88 + QD2 LEU 12 OK 64 98 - 65 - 10086/3.1=7, 1.8/235=5...(30) HB2 LYS 13 + QD2 LEU 12 OK 50 85 - 58 - 4.0/6116=28, 4.9/8776=6...(18) HG LEU 83 + QD2 LEU 12 OK 39 94 - 41 - ~207=6, ~223=5, ~215=5...(17) HD3 LYS 84 - QD2 LEU 12 OK 34 61 - 55 - 5.4/8078=6, 2.9/235=5...(30) QB ALA 93 - QD2 LEU 12 OK 12 91 - 13 - 10094/3.1=2...(4) HD3 LYS 58 - QD2 LEU 12 poor 9 81 - 11 - HG3 LYS 31 - QD2 LEU 12 lone 3 63 - 5 - Peak 10663 from cnoeabs.peaks (8.07, 3.81, 57.36 ppm; 3.96 A): 4 out of 5 assignments used, quality = 0.84: H ASN 87 + HA LYS 84 OK 56 95 - 60 - 10051=23, 2.9/10052=13...(11) H LYS 88 + HA LYS 84 OK 41 77 - 53 - 10053=12, 3.6/10052=11...(17) H LYS 52 + HA LYS 84 OK 30 96 - 32 - 6654/2.9=12, 6640/3.0=3...(11) H GLN 50 + HA LYS 84 OK 10 82 - 13 - 6597/10051=3, 6596/2.9=2...(4) H THR 8 - HA LYS 84 lone 5 100 - 5 - Peak 10664 from cnoeabs.peaks (7.55, 3.81, 57.36 ppm; 4.79 A): 7 out of 7 assignments used, quality = 0.91: H GLN 86 + HA LYS 84 OK 54 99 - 55 - 7491/3.6=29, 10020=20...(4) H LEU 83 + HA LYS 84 OK 41 81 - 51 - 10560/2.9=7, 7055=7...(18) HD22 ASN 87 + HA LYS 84 OK 33 100 - 34 - 4.4/10052=13...(5) H GLU 75 + HA LYS 84 OK 21 93 - 23 - 7055=4, 4.6/7044=3...(8) H ALA 95 + HA LYS 84 OK 16 96 - 16 - 7190/2.9=5, ~10129=2...(6) HD21 ASN 78 + HA LYS 84 OK 14 98 - 14 - 3310/4.8=6, 7477/3.6=5 H GLN 49 + HA LYS 84 OK 13 94 - 14 - 4.6/10663=2, 4.6/3214=2...(4) Peak 10665 from cnoeabs.peaks (6.89, 1.21, 27.31 ppm; 5.37 A): 4 out of 12 assignments used, quality = 0.82: HH2 TRP 80 + HD2 LYS 84 OK 58 92 - 64 - 10906/3.0=20, ~10517=13...(9) HH2 TRP 80 + HG2 LYS 84 OK 41 99 - 42 - 10906/3.8=18...(6) H LEU 17 + HG2 LYS 84 OK 15 68 - 22 - 4.8/10213=4, 6186/1.8=4...(8) H LEU 17 + HD2 LYS 84 OK 13 60 - 22 - 4.8/10213=4, 6186/1.8=3...(9) H ASP 65 - HG2 LYS 84 lone 8 100 - 8 - 6844/1.8=1, 6844/2.9=1 QD PHE 41 - HG2 LYS 84 lone 8 97 - 8 - 3.8/10666=1 H ASP 65 - HD2 LYS 84 lone 7 94 - 7 - 6844/2.9=1, 6844/1.8=1 QD PHE 41 - HD2 LYS 84 lone 6 90 - 6 - H TRP 60 - HG2 LYS 84 lone 5 99 - 5 - HZ PHE 104 - HG2 LYS 84 lone 5 79 - 6 - 10924/5.1=2 H TRP 60 - HD2 LYS 84 lone 5 93 - 5 - HZ PHE 104 - HD2 LYS 84 lone 4 70 - 5 - 10924/6.2=1 Peak 10666 from cnoeabs.peaks (6.80, 1.21, 27.31 ppm; 5.38 A): 5 out of 12 assignments used, quality = 0.81: HZ2 TRP 80 + HD2 LYS 84 OK 54 92 - 59 - 10517/3.0=19, ~10906=14...(7) HZ2 TRP 80 + HG2 LYS 84 OK 41 99 - 42 - 10517/3.8=17...(6) HE21 GLN 86 + HD2 LYS 84 OK 13 56 - 23 - ~10032=8, 10033/3.0=7...(7) HD21 ASN 87 + HD2 LYS 84 OK 11 80 - 14 - 7539/3.0=5, ~7545=4...(4) HE21 GLN 86 + HG2 LYS 84 OK 10 63 - 16 - 10033/3.8=6, ~10047=3...(4) HD21 ASN 87 - HG2 LYS 84 lone 9 88 - 10 - 7539/3.8=4, 11007/3.8=2 HZ PHE 41 - HG2 LYS 84 lone 5 71 - 7 - 3.8/10665=1 HZ PHE 41 - HD2 LYS 84 lone 4 63 - 6 - HD21 ASN 71 - HD2 LYS 84 lone 3 94 - 4 - HD21 ASN 71 - HG2 LYS 84 lone 3 100 - 3 - HD1 TRP 42 - HG2 LYS 84 lone 2 79 - 3 - HD1 TRP 42 - HD2 LYS 84 lone 2 70 - 3 - Peak 10668 from cnoeabs.peaks (1.51, 2.27, 29.86 ppm; 4.31 A): 3 out of 48 assignments used, quality = 0.93: HD3 LYS 88 + HB2 GLN 86 OK 69 100 - 69 - 10669/1.8=9, ~10038=7...(29) HD2 LYS 88 + HB2 GLN 86 OK 69 100 - 69 - 10669/1.8=9, ~10038=7...(29) HG LEU 12 + HB2 GLN 86 OK 27 98 - 27 - 10669/1.8=3, 2.1/8076=3...(12) QB ALA 73 - HB2 GLU 75 OK 25 82 - 31 - 3.6/9910=4, 9893=4...(12) QB ALA 73 - HB3 GLU 75 OK 25 82 - 31 - 3.6/9910=4, 9893=4...(12) HG LEU 12 - HB2 GLU 75 OK 22 80 - 28 - 2.1/8076=5, ~8476=4...(11) HG LEU 12 - HB3 GLU 75 OK 22 80 - 28 - 2.1/8076=5, ~8476=4...(11) QB ALA 73 - HB2 GLN 86 OK 21 99 - 21 - 9893=2, ~2326=2...(10) HD2 LYS 88 - HB2 GLU 75 OK 20 84 - 23 - 3.0/10037=2, 10082=2...(12) HD3 LYS 88 - HB2 GLU 75 OK 20 84 - 23 - 3.0/10037=2, 10082=2...(12) HD2 LYS 88 - HB3 GLU 75 OK 19 84 - 23 - 3.0/10037=2, 10082=2...(12) HD3 LYS 88 - HB3 GLU 75 OK 19 84 - 23 - 3.0/10037=2, 10082=2...(12) HD3 LYS 88 - HB2 GLN 19 OK 19 100 - 19 - 3.0/10037=2, 3.0/10080=1...(9) HD2 LYS 88 - HB2 GLN 19 OK 19 100 - 19 - 3.0/10037=2, 3.0/10080=1...(9) HB3 LYS 84 - HB2 GLN 86 OK 11 100 - 11 - 10047/4.6=2, 10044/4.6=1 HD3 LYS 13 - HB2 GLN 86 OK 10 63 - 16 - 3.0/3339=2, ~3348=1 HD2 LYS 13 - HB2 GLN 86 OK 10 63 - 16 - 3.0/3339=2, ~3348=1 HB3 LEU 51 - HB2 GLN 86 lone 7 75 - 9 - 4.2/3342=3, 1465/4.6=2 HG LEU 109 - HB2 GLN 86 lone 5 92 - 5 - 3019/4.6=1 HG LEU 12 - HB2 GLN 19 lone 5 97 - 5 - QB ALA 73 - HB2 GLN 19 lone 5 99 - 5 - HB3 LYS 84 - HB2 GLU 75 lone 4 85 - 5 - HB3 LYS 84 - HB3 GLU 75 lone 4 84 - 5 - HG2 PRO 43 - HB2 GLN 86 lone 3 68 - 5 - ~10039=1 HB3 LYS 58 - HB2 GLN 86 lone 3 61 - 4 - HD3 LYS 13 - HB2 GLU 75 lone 3 47 - 5 - HD2 LYS 13 - HB2 GLU 75 lone 3 47 - 5 - HD3 LYS 13 - HB3 GLU 75 lone 3 47 - 5 - HD2 LYS 13 - HB3 GLU 75 lone 3 47 - 5 - HB2 LEU 109 - HB2 GLN 86 lone 3 61 - 4 - HB3 LYS 84 - HB2 GLN 19 lone 2 100 - 2 - HG LEU 109 - HB2 GLU 75 lone 2 73 - 3 - HG LEU 109 - HB3 GLU 75 lone 2 73 - 3 - HG2 PRO 43 - HB2 GLU 75 lone 2 51 - 4 - HG2 PRO 43 - HB3 GLU 75 lone 2 50 - 4 - HB3 LEU 51 - HB2 GLU 75 lone 2 57 - 3 - HB3 LEU 51 - HB3 GLU 75 lone 2 57 - 3 - HB3 LEU 51 - HB2 GLN 19 lone 2 75 - 2 - HB3 LYS 58 - HB2 GLU 75 lone 1 46 - 3 - HG LEU 109 - HB2 GLN 19 lone 1 91 - 1 - HB3 LYS 58 - HB3 GLU 75 lone 1 46 - 3 - HB3 LYS 58 - HB2 GLN 19 lone 1 61 - 2 - HB2 LEU 109 - HB2 GLU 75 lone 1 46 - 2 - HB2 LEU 109 - HB3 GLU 75 lone 1 46 - 2 - HD2 LYS 13 - HB2 GLN 19 lone 1 63 - 1 - HD3 LYS 13 - HB2 GLN 19 lone 1 63 - 1 - HG2 PRO 43 - HB2 GLN 19 lone 1 67 - 1 - HB2 LEU 109 - HB2 GLN 19 lone 1 61 - 1 - Peak 10669 from cnoeabs.peaks (1.52, 1.83, 29.86 ppm; 3.82 A): 5 out of 22 assignments used, quality = 0.92: HD2 LYS 88 + HB3 GLN 86 OK 60 100 - 61 - 3.0/10038=8, 10088=8...(25) HD3 LYS 88 + HB3 GLN 86 OK 60 100 - 61 - 3.0/10038=8, 10088=8...(25) HB3 LEU 83 + HB3 GLN 86 OK 22 61 - 37 - 3.1/10566=8, 3.0/10038=5...(14) HG LEU 12 + HB3 GLN 86 OK 21 99 - 22 - 3.0/10670=2, 10668/1.8=2...(7) HD2 LYS 88 + HB3 GLU 110 OK 20 99 - 20 - 3.0/10038=3, 10088=3...(10) HD3 LYS 88 - HB3 GLU 110 OK 20 99 - 20 - 3.0/10038=3, 10088=3...(10) QB ALA 73 - HB3 GLN 86 OK 15 100 - 14 - 2.1/2326=3, 9893/1.8=2...(4) QB ALA 73 - HB3 GLU 110 OK 13 99 - 13 - 2328/3.6=2, 2.1/2326=2...(4) HG LEU 12 - HB3 GLU 110 OK 11 98 - 11 - 3.0/10670=1 HB3 LYS 84 - HB3 GLN 86 OK 10 100 - 10 - 10047/4.6=1, 10044/4.6=1 HB3 LYS 58 - HB3 GLU 110 poor 10 68 - 15 - 3.0/3058=2, ~1761=2...(7) HB3 LEU 109 - HB3 GLU 110 poor 8 64 - 13 - 4.2/3057=10, 3011/4.7=1 HG LEU 109 - HB3 GLU 110 lone 6 94 - 6 - 3026/3.6=2, 3019/4.7=1 HB3 LEU 51 - HB3 GLN 86 lone 5 68 - 7 - 4.2/3351=2, 1465/4.6=2 HG LEU 109 - HB3 GLN 86 lone 5 96 - 5 - HB3 LEU 83 - HB3 GLU 110 lone 4 60 - 7 - 3.1/10566=2, 3.0/10038=1 HB3 LYS 84 - HB3 GLU 110 lone 3 99 - 3 - HG2 PRO 43 - HB3 GLU 110 lone 3 58 - 6 - 2.3/10039=1 HB3 LEU 109 - HB3 GLN 86 lone 3 65 - 5 - 4.2/3057=1 HB3 LYS 58 - HB3 GLN 86 lone 3 70 - 4 - HG2 PRO 43 - HB3 GLN 86 lone 2 59 - 4 - 2.3/10039=1 HB3 LEU 51 - HB3 GLU 110 lone 2 66 - 3 - Peak 10670 from cnoeabs.peaks (1.19, 1.83, 29.86 ppm; 5.17 A): 4 out of 18 assignments used, quality = 0.91: HG2 LYS 88 + HB3 GLN 86 OK 75 99 - 76 - 1.8/10038=15...(22) HB2 LEU 12 + HB3 GLN 86 OK 33 100 - 33 - 3.0/10669=3, 8773/1.8=3...(17) HG2 LYS 88 + HB3 GLU 110 OK 32 98 - 32 - 1.8/10038=6, 3434/3.6=5...(10) HB2 LEU 12 + HB3 GLU 110 OK 18 99 - 18 - 3.0/10669=2, 204/1.8=1 HD3 LYS 52 - HB3 GLN 86 OK 13 77 - 17 - 1561/4.6=5, 9436/4.6=4...(5) HG2 LYS 84 - HB3 GLN 86 OK 13 94 - 14 - 10666/4.6=2, 3.0/10669=1...(5) HD2 LYS 84 - HB3 GLN 86 OK 13 98 - 13 - 10666/4.6=2, 1.8/10038=1...(4) HG2 LYS 13 - HB3 GLN 86 OK 10 59 - 17 - 3.9/3348=2, 3.0/10038=2, ~8791=1 HG3 LYS 13 - HB3 GLN 86 OK 10 59 - 17 - 3.9/3348=2, 3.0/10038=2, ~8791=1 HG2 LYS 84 - HB3 GLU 110 lone 5 92 - 5 - HD3 LYS 52 - HB3 GLU 110 lone 5 75 - 6 - 1571/3.6=1, 6.0/3351=1 HD2 LYS 84 - HB3 GLU 110 lone 5 96 - 5 - QD1 LEU 36 - HB3 GLU 110 lone 3 60 - 5 - QD1 LEU 36 - HB3 GLN 86 lone 3 61 - 5 - HG3 LYS 13 - HB3 GLU 110 lone 3 58 - 5 - HG2 LYS 13 - HB3 GLU 110 lone 3 58 - 5 - HB3 LEU 15 - HB3 GLN 86 lone 2 63 - 2 - HB3 LEU 15 - HB3 GLU 110 lone 1 62 - 2 - Peak 10671 from cnoeabs.peaks (1.51, 2.29, 34.08 ppm; 4.62 A): 4 out of 48 assignments used, quality = 0.98: HD3 LYS 88 + HG2 GLN 86 OK 68 100 - 69 - 10669/3.0=8, 10047/3.5=7...(29) HD2 LYS 88 + HG2 GLN 86 OK 68 100 - 69 - 10669/3.0=8, 10047/3.5=7...(29) HG LEU 12 + HG2 GLN 72 OK 52 70 - 75 - ~9881=21, ~8776=14...(22) QB ALA 73 + HG2 GLN 72 OK 52 72 - 72 - 9896/5.1=13, ~2320=12...(17) HD2 LYS 88 - HG2 GLN 96 OK 28 86 - 32 - ~10137=4, ~10136=4...(14) HD3 LYS 88 - HG2 GLN 96 OK 28 86 - 32 - ~10137=4, ~10136=4...(14) HD2 LYS 88 - HG2 GLN 89 OK 27 58 - 47 - 3467/4.9=6, 3447/4.0=5...(22) HD3 LYS 88 - HG2 GLN 89 OK 27 58 - 47 - 3467/4.9=6, 3447/4.0=5...(22) HG LEU 12 - HG2 GLN 86 OK 26 98 - 27 - 10669/3.0=3, 2.1/8076=2...(13) QB ALA 73 - HG2 GLN 86 OK 23 99 - 23 - 9893=3, 2.9/7030=2...(10) HG LEU 12 - HG2 GLN 96 OK 19 82 - 23 - 2.1/8076=3, ~8777=3...(11) HB3 LYS 84 - HG2 GLN 86 OK 13 100 - 13 - 10047/3.5=2, 10044/3.5=2 HD2 LYS 13 - HG2 GLN 86 OK 12 63 - 19 - 3.0/3357=2, 1.8/8791=1...(6) HD3 LYS 13 - HG2 GLN 86 OK 12 63 - 19 - 3.0/3357=2, 1.8/8791=1...(6) QB ALA 73 - HG2 GLN 96 poor 9 84 - 11 - ~2325=2, 9893=1, 2.1/8580=1 HB3 LEU 51 - HG2 GLN 86 poor 8 75 - 11 - 4.2/3360=4, 1465/4.9=3 HG LEU 12 - HG2 GLN 89 poor 8 54 - 14 - 7573/4.9=1, 220/3.0=1 HB3 LYS 84 - HG2 GLN 72 lone 6 75 - 8 - 9857/5.1=1 HG LEU 109 - HG2 GLN 86 lone 6 92 - 6 - 3019/4.9=1 HB3 LYS 84 - HG2 GLN 96 lone 5 87 - 6 - HD3 LYS 88 - HG2 GLN 72 lone 5 74 - 7 - HD2 LYS 88 - HG2 GLN 72 lone 5 74 - 7 - HG LEU 109 - HG2 GLN 72 lone 5 63 - 8 - 9857/5.1=1, ~9868=1 HG2 PRO 43 - HG2 GLN 72 poor 5 43 - 10 - ~9873=2, ~9881=2...(4) QB ALA 73 - HG2 GLN 89 lone 4 56 - 7 - HB3 LEU 51 - HG2 GLN 72 lone 4 49 - 7 - HG2 PRO 43 - HG2 GLN 86 lone 3 68 - 5 - ~10039=1 HB3 LYS 84 - HG2 GLN 89 lone 3 58 - 5 - 7573/4.9=2 HB2 LEU 109 - HG2 GLN 86 lone 3 61 - 5 - HG LEU 109 - HG2 GLN 96 lone 3 75 - 4 - HD2 LYS 13 - HG2 GLN 72 lone 3 40 - 6 - HD3 LYS 13 - HG2 GLN 72 lone 3 40 - 6 - HB3 LYS 58 - HG2 GLN 86 lone 2 61 - 4 - HB3 LEU 51 - HG2 GLN 96 lone 2 59 - 4 - HB2 LEU 109 - HG2 GLN 72 lone 2 39 - 5 - HB3 LYS 58 - HG2 GLN 96 lone 2 47 - 4 - ~10136=1 HG LEU 109 - HG2 GLN 89 lone 1 49 - 3 - HB2 LEU 109 - HG2 GLN 96 lone 1 47 - 3 - HD3 LYS 13 - HG2 GLN 96 lone 1 49 - 3 - HD2 LYS 13 - HG2 GLN 96 lone 1 49 - 3 - HB3 LEU 51 - HG2 GLN 89 lone 1 37 - 2 - HG2 PRO 43 - HG2 GLN 89 lone 1 32 - 3 - HG2 PRO 43 - HG2 GLN 96 lone 1 52 - 2 - HB3 LYS 58 - HG2 GLN 72 lone 1 39 - 2 - HB2 LEU 109 - HG2 GLN 89 lone 1 29 - 2 - HB3 LYS 58 - HG2 GLN 89 lone 1 29 - 2 - HD2 LYS 13 - HG2 GLN 89 lone 1 30 - 2 - HD3 LYS 13 - HG2 GLN 89 lone 1 30 - 2 - Peak 10672 from cnoeabs.peaks (4.47, 4.28, 53.92 ppm; 4.06 A): 1 out of 12 assignments used, quality = 0.47: HA LYS 88 + HA ASN 87 OK 47 85 - 55 - 3.0/3376=29, ~3383=10...(8) HA GLN 89 - HA ASN 87 poor 8 77 - 11 - 7555/3.6=6, 2.9/7357=2, ~7525=1 HA GLN 19 - HA ASN 87 lone 4 88 - 5 - 7555/3.6=2 HA ASN 68 - HA ASN 87 lone 4 65 - 6 - 2149/3.0=2, 2149/3373=1 HA2 GLY 32 - HA ASN 87 lone 4 90 - 4 - 1.8/10052=2 HA SER 9 - HA ASN 87 lone 2 100 - 2 - HA PRO 100 - HA ASN 87 lone 2 82 - 2 - HA TRP 60 - HA ASN 87 lone 1 63 - 2 - HA SER 107 - HA ASN 87 lone 1 99 - 1 - HA SER 4 - HA ASN 87 lone 1 94 - 1 - HA ALA 45 - HA ASN 87 lone 1 59 - 1 - HA VAL 21 - HA ASN 87 lone 1 82 - 1 - Peak 10673 from cnoeabs.peaks (4.46, 1.52, 28.76 ppm; 4.01 A): 4 out of 18 assignments used, quality = 0.94: HA LYS 88 + HD3 LYS 88 OK 64 70 - 92 - 5.4=41, 3396/3.0=12...(39) HA LYS 88 + HD2 LYS 88 OK 64 70 - 92 - 5.4=41, 3396/3.0=12...(39) HA GLN 89 + HD3 LYS 88 OK 34 59 - 58 - ~3445=7, ~3434=7...(23) HA GLN 89 + HD2 LYS 88 OK 34 59 - 58 - ~3445=7, ~3434=7...(23) HA GLN 19 - HD3 LYS 88 poor 8 73 - 11 - 3436/3.0=1, 3.0/10668=1 HA GLN 19 - HD2 LYS 88 poor 8 73 - 11 - 3436/3.0=1, 3.0/10668=1 HA PRO 100 - HD2 LYS 88 lone 2 65 - 3 - HA PRO 100 - HD3 LYS 88 lone 2 65 - 3 - HA SER 9 - HD3 LYS 88 lone 2 100 - 2 - HA SER 9 - HD2 LYS 88 lone 2 100 - 2 - HA SER 4 - HD3 LYS 88 lone 2 82 - 2 - HA SER 4 - HD2 LYS 88 lone 2 82 - 2 - HA SER 107 - HD2 LYS 88 lone 2 95 - 2 - HA SER 107 - HD3 LYS 88 lone 2 95 - 2 - HA VAL 21 - HD2 LYS 88 lone 1 94 - 1 - HA VAL 21 - HD3 LYS 88 lone 1 94 - 1 - HA2 GLY 32 - HD2 LYS 88 lone 1 98 - 1 - HA2 GLY 32 - HD3 LYS 88 lone 1 98 - 1 - Peak 10676 from cnoeabs.peaks (6.74, 1.52, 28.76 ppm; 5.19 A): 5 out of 10 assignments used, quality = 0.93: HE21 GLN 86 + HD3 LYS 88 OK 53 90 - 59 - 1.7/10047=10, 10044=9...(13) HE21 GLN 86 + HD2 LYS 88 OK 53 90 - 59 - 1.7/10047=10, 10044=9...(13) HE21 GLN 89 + HD3 LYS 88 OK 34 100 - 34 - 6.9/3456=5, 7586/5.4=4...(16) HE21 GLN 89 + HD2 LYS 88 OK 34 100 - 34 - 6.9/3456=5, 7586/5.4=4...(16) HD22 ASN 78 + HD3 LYS 88 OK 23 100 - 23 - 7131/3.0=4, 7130/3.0=3...(6) HD22 ASN 78 - HD2 LYS 88 OK 23 100 - 23 - 7131/3.0=4, 7130/3.0=3...(6) HE21 GLN 49 - HD2 LYS 88 OK 17 99 - 17 - 9376/3.0=5, 9380/3.7=3, ~9377=3 HE21 GLN 49 - HD3 LYS 88 OK 17 99 - 17 - 9376/3.0=5, 9380/3.7=3, ~9377=3 HD1 TRP 48 - HD2 LYS 88 lone 6 63 - 9 - 9323=1, 9323/1.8=1...(5) HD1 TRP 48 - HD3 LYS 88 lone 6 63 - 9 - 9323=1, 9323/1.8=1...(5) Peak 10678 from cnoeabs.peaks (7.28, 2.88, 41.89 ppm; 4.43 A): 3 out of 45 assignments used, quality = 0.78: HE22 GLN 86 + HE2 LYS 88 OK 46 99 - 46 - 1.7/10029=8, 10047/3.0=6...(13) HE22 GLN 86 + HE3 LYS 88 OK 45 99 - 45 - 1.7/10029=7, 10047/3.0=6...(13) HH2 TRP 60 + HE2 LYS 58 OK 27 48 - 56 - ~9574=10, ~9576=10...(16) HE3 TRP 60 - HE2 LYS 58 poor 9 52 - 17 - 5.3/9592=7, ~9573=4...(4) QD PHE 99 - HE2 LYS 58 poor 8 51 - 15 - 10731/3.9=3, 10157/1.8=3...(5) HH2 TRP 60 - HE2 LYS 88 lone 7 88 - 8 - 5.0/9592=3, ~9575=1 HH2 TRP 60 - HE3 LYS 88 lone 7 88 - 8 - 5.0/9592=3, ~9575=1 QE PHE 10 - HE2 LYS 58 poor 7 39 - 18 - ~1837=3, ~1815=2...(7) QE PHE 79 - HE3 LYS 88 lone 6 85 - 7 - 4.4/11097=2, 10587/10578=2 QE PHE 79 - HE2 LYS 88 lone 5 85 - 6 - 4.4/11097=2, 10587/10578=2 HE3 TRP 60 - HE2 LYS 88 lone 5 93 - 5 - 5.3/9592=3 H PHE 99 - HE2 LYS 58 lone 5 47 - 10 - 7884/3.9=2, ~3787=1, ~3801=1 HE3 TRP 60 - HE3 LYS 88 lone 5 93 - 5 - 5.3/9592=2 QD PHE 99 - HE2 LYS 88 lone 4 92 - 5 - QD PHE 99 - HE3 LYS 88 lone 4 91 - 5 - HE22 GLN 86 - HE2 LYS 58 lone 4 59 - 6 - H PHE 99 - HE2 LYS 88 lone 3 87 - 4 - 7884/3.8=1 H PHE 99 - HE3 LYS 88 lone 3 86 - 4 - 7884/3.8=1 HZ PHE 79 - HE3 LYS 88 lone 3 73 - 4 - 5.8/11097=2 HZ PHE 79 - HE2 LYS 88 lone 3 73 - 4 - 5.8/11097=2 HZ PHE 10 - HE2 LYS 58 poor 3 29 - 11 - ~9573=4, 10798/4.8=2, ~9571=2 QE PHE 79 - HE2 LYS 58 lone 3 46 - 6 - 4.4/11097=2, ~10899=1 H ASN 20 - HE2 LYS 88 lone 3 77 - 4 - H ASN 20 - HE3 LYS 88 lone 3 77 - 4 - HE3 TRP 48 - HE3 LYS 88 lone 3 99 - 3 - HE3 TRP 48 - HE2 LYS 88 lone 3 99 - 3 - HH2 TRP 42 - HE3 LYS 88 lone 2 100 - 2 - HH2 TRP 42 - HE2 LYS 88 lone 2 100 - 2 - QE PHE 10 - HE2 LYS 88 lone 2 75 - 3 - QE PHE 10 - HE3 LYS 88 lone 2 75 - 3 - HE3 TRP 80 - HE3 LYS 88 lone 2 91 - 2 - HE3 TRP 80 - HE2 LYS 88 lone 2 92 - 2 - HE3 TRP 48 - HE2 LYS 58 lone 2 59 - 3 - HZ PHE 79 - HE2 LYS 58 lone 1 38 - 4 - 5.8/11097=1 QE PHE 104 - HE2 LYS 58 lone 1 40 - 3 - HZ2 TRP 48 - HE3 LYS 88 lone 1 59 - 2 - HZ2 TRP 48 - HE2 LYS 88 lone 1 59 - 2 - QE PHE 104 - HE3 LYS 88 lone 1 77 - 2 - QE PHE 104 - HE2 LYS 88 lone 1 77 - 2 - HE3 TRP 80 - HE2 LYS 58 lone 1 51 - 3 - HH2 TRP 42 - HE2 LYS 58 lone 1 61 - 2 - HZ2 TRP 48 - HE2 LYS 58 lone 1 29 - 3 - HZ PHE 10 - HE2 LYS 88 lone 1 59 - 1 - HZ PHE 10 - HE3 LYS 88 lone 1 59 - 1 - H ASN 20 - HE2 LYS 58 lone 1 40 - 1 - Peak 10679 from cnoeabs.peaks (7.53, 1.32, 24.94 ppm; 4.83 A): 4 out of 7 assignments used, quality = 0.80: H LEU 83 + HG3 LYS 88 OK 60 100 - 60 - 4.7/10075=20, ~10061=7...(15) H GLN 86 + HG3 LYS 88 OK 24 71 - 35 - 4.0/10038=10...(9) H ALA 95 + HG3 LYS 88 OK 23 99 - 23 - 3.6/10111=5, 4.6/10135=5...(6) H GLU 75 + HG3 LYS 88 OK 14 100 - 14 - 10589/10075=2...(4) HD21 ASN 78 - HG3 LYS 88 poor 10 63 - 15 - ~10676=2, 7125/3.8=2...(5) HD22 ASN 87 - HG3 LYS 88 lone 6 90 - 6 - 5.7/10050=3 HZ2 TRP 42 - HG3 LYS 88 lone 4 94 - 4 - 10589/10075=1 Peak 10681 from cnoeabs.peaks (3.46, 0.66, 13.00 ppm; 4.21 A): 6 out of 12 assignments used, quality = 0.77: HA ALA 95 + QD1 ILE 90 OK 56 93 - 60 - 8522=23, 2.1/10124=18...(10) HA ARG 66 + QD1 ILE 28 OK 16 64 - 24 - 2025/2.1=3, 8420/3.2=2...(10) HA ARG 66 + QD1 ILE 90 OK 13 100 - 13 - 2031/2.1=2, 2031/3.2=2...(4) HA LEU 51 + QD1 ILE 90 OK 13 97 - 13 - 1449/2.1=3, 1623/2.1=1 HA ALA 95 + QD1 ILE 28 OK 10 55 - 19 - 8522=6, 2.1/10124=5...(4) HA GLN 49 + QD1 ILE 90 OK 10 100 - 10 - 1449/2.1=2, 3.0/11184=1 HB3 TRP 80 - QD1 ILE 90 lone 8 94 - 9 - 1.8/11289=2, 4.2/10685=1 HA LEU 51 - QD1 ILE 28 lone 5 59 - 9 - 10427/2.1=2 HB3 TRP 80 - QD1 ILE 28 lone 4 56 - 8 - 1.8/11289=2, 5.3/10520=1 HA GLN 49 - QD1 ILE 28 lone 3 64 - 5 - HB2 SER 38 - QD1 ILE 90 lone 2 71 - 3 - HB2 SER 38 - QD1 ILE 28 lone 1 39 - 3 - Peak 10682 from cnoeabs.peaks (1.44, 1.99, 40.47 ppm; 4.05 A): 5 out of 24 assignments used, quality = 0.92: HG13 ILE 11 + HB ILE 90 OK 51 95 - 54 - 8764/3.2=10, ~8763=7...(23) HG LEU 70 + HB3 LEU 70 OK 46 46 - 100 - 2.9=100 HB2 LEU 36 + HB ILE 90 OK 42 93 - 45 - 8255=5, 3.1/8253=3...(24) HG LEU 70 + HB ILE 90 OK 30 98 - 31 - 2225/3.0=3, 11285/2.1=2...(13) HG13 ILE 11 + HB3 LEU 70 OK 25 43 - 59 - ~8935=10, 2209/1.8=7...(26) HG2 LYS 31 - HB3 LEU 70 OK 22 44 - 50 - 858=5, 2209/1.8=5...(30) HG2 LYS 31 - HB ILE 90 OK 15 96 - 15 - 858=2, 1.8/869=1, 10823/4.0=1 HB2 LEU 36 - HB3 LEU 70 OK 12 41 - 28 - 8255=3, 3.1/8253=2...(11) QB ALA 47 - HB3 LEU 70 OK 10 46 - 23 - 9282/4.0=5, 2234/3.1=3...(8) QB ALA 47 - HB ILE 90 lone 9 98 - 9 - 9284/4.0=3, 8303/2.1=2 QB ALA 57 - HB ILE 90 lone 7 100 - 7 - 8357/3.0=1 HB ILE 77 - HB3 LEU 70 poor 6 39 - 14 - ~8466=2, 2198/2.9=1, 2209/1.8=1 QB ALA 57 - HB3 LEU 70 poor 5 49 - 10 - 2209/1.8=1 HG3 LYS 58 - HB ILE 90 lone 4 82 - 5 - HG3 LYS 58 - HB3 LEU 70 poor 4 35 - 12 - HB2 LEU 109 - HB ILE 90 lone 4 61 - 6 - HB ILE 77 - HB ILE 90 lone 3 90 - 3 - HD2 LYS 13 - HB ILE 90 lone 1 59 - 2 - HD3 LYS 13 - HB ILE 90 lone 1 59 - 2 - HB2 LEU 109 - HB3 LEU 70 lone 1 24 - 5 - QB ALA 45 - HB3 LEU 70 lone 1 33 - 3 - HD3 LYS 13 - HB3 LEU 70 lone 1 23 - 4 - HD2 LYS 13 - HB3 LEU 70 lone 1 23 - 4 - QB ALA 45 - HB ILE 90 lone 1 79 - 1 - Peak 10683 from cnoeabs.peaks (0.84, 2.14, 29.33 ppm; 3.87 A): 8 out of 42 assignments used, quality = 0.92: QG2 ILE 11 + HG12 ILE 90 OK 53 98 - 54 - 8762/2.1=14, ~8761=8...(17) QD1 LEU 12 + HG12 ILE 90 OK 33 99 - 33 - 231/2.1=4, ~207=3...(18) QG2 ILE 11 + HB3 GLU 54 OK 31 100 - 32 - 8344/3.0=5, 11205/3.0=4...(12) QG2 VAL 25 + HB3 GLU 54 OK 27 100 - 27 - 8344/3.0=4, 2.1/9475=3...(12) QD1 LEU 17 + HB3 GLU 54 OK 21 99 - 21 - 8344/3.0=3, 8346/3.0=2...(8) QD2 LEU 17 + HB3 GLU 54 OK 20 100 - 20 - 8344/3.0=3, 8346/3.0=2...(7) QD1 LEU 12 + HB3 GLU 54 OK 13 100 - 13 - 8344/3.0=2, 8346/3.0=1 QD1 LEU 51 + HB3 GLU 54 OK 11 98 - 12 - 3.9/1449=4, 8344/3.0=2 QD1 LEU 109 - HB3 GLU 54 lone 9 100 - 9 - 10740/4.0=3, 8344/3.0=1 QG2 VAL 25 - HG12 ILE 90 lone 9 99 - 9 - 2.1/9475=1 HB2 LYS 84 - HB3 GLU 94 lone 8 95 - 8 - 11179/3.0=2, ~11178=2 QG2 VAL 102 - HB3 GLU 54 lone 8 100 - 8 - 8344/3.0=1 HG LEU 15 - HB3 GLU 54 lone 8 100 - 8 - 11190/4.6=2 QD1 LEU 51 - HG12 ILE 90 lone 8 96 - 8 - 3.9/1449=2 QG1 VAL 6 - HB3 GLU 54 lone 7 100 - 7 - 8344/3.0=1 QG2 VAL 6 - HB3 GLU 54 lone 7 100 - 7 - 8344/3.0=1 QG2 ILE 11 - HB3 GLU 94 lone 7 95 - 7 - QD1 LEU 12 - HB3 GLU 94 lone 6 96 - 6 - HB2 LYS 84 - HB3 GLU 54 lone 6 100 - 6 - 4.0/6686=1 QD2 LEU 17 - HG12 ILE 90 lone 6 99 - 6 - QD1 LEU 17 - HG12 ILE 90 lone 5 98 - 5 - QG2 VAL 102 - HG12 ILE 90 lone 5 98 - 5 - 10212/2.1=1 QD1 LEU 109 - HG12 ILE 90 lone 5 99 - 5 - QD1 LEU 51 - HB3 GLU 94 lone 5 93 - 5 - 3.9/1449=2 HD2 LYS 98 - HB3 GLU 94 lone 4 83 - 5 - 3.5/9474=1 QG2 VAL 102 - HB3 GLU 94 lone 4 95 - 4 - QG2 VAL 25 - HB3 GLU 94 lone 4 96 - 4 - HD2 LYS 98 - HB3 GLU 54 lone 4 90 - 4 - QD2 LEU 17 - HB3 GLU 94 lone 4 96 - 4 - HB2 LYS 84 - HG12 ILE 90 lone 4 98 - 4 - QD1 LEU 17 - HB3 GLU 94 lone 3 94 - 4 - QD1 LEU 109 - HB3 GLU 94 lone 3 96 - 3 - QG1 VAL 6 - HB3 GLU 94 lone 3 96 - 3 - QG2 VAL 6 - HB3 GLU 94 lone 3 95 - 3 - QG1 VAL 103 - HB3 GLU 54 lone 2 84 - 3 - QG1 VAL 6 - HG12 ILE 90 lone 2 99 - 2 - QG2 VAL 6 - HG12 ILE 90 lone 2 98 - 2 - HG LEU 15 - HG12 ILE 90 lone 2 99 - 2 - HD2 LYS 98 - HG12 ILE 90 lone 2 87 - 3 - HG LEU 15 - HB3 GLU 94 lone 2 96 - 2 - QG1 VAL 103 - HB3 GLU 94 lone 1 77 - 2 - QG1 VAL 103 - HG12 ILE 90 lone 1 81 - 2 - Peak 10684 from cnoeabs.peaks (0.84, 1.96, 29.33 ppm; 3.44 A): 7 out of 96 assignments used, quality = 0.93: QG2 ILE 11 + HG13 ILE 90 OK 44 96 - 46 - 8762/2.1=12, ~8761=6...(16) QD1 LEU 12 + HB2 GLN 72 OK 38 64 - 60 - ~9881=8, ~8780=7...(20) QD1 ILE 67 + HB3 GLU 63 OK 34 62 - 55 - 8433/3.0=7, 8433/3.0=7...(20) QD1 LEU 12 + HG13 ILE 90 OK 31 98 - 31 - 231/2.1=3, 10683/1.8=3...(14) QG2 ILE 11 + HB3 GLU 101 OK 26 94 - 28 - 11205/1.8=4, 8739/4.0=4...(11) QG2 ILE 11 + HB2 GLU 54 OK 24 96 - 26 - 8344/3.0=4, 11205/3.0=3...(9) QD2 LEU 17 + HB3 GLU 101 OK 24 98 - 24 - 10204/3.0=3, 2889/4.1=3...(10) QG2 VAL 102 - HB3 GLU 101 OK 24 99 - 24 - 2889/4.1=9, 10204/3.0=4...(8) QD1 LEU 17 - HB3 GLU 101 OK 22 99 - 22 - 10204/3.0=3, 477/1.8=2...(10) QG2 VAL 25 - HB2 GLU 54 OK 21 99 - 22 - 8344/3.0=3, ~8343=2...(10) QD1 LEU 17 - HB2 GLU 54 OK 18 100 - 18 - 8344/3.0=2, 8346/3.0=2...(5) QD2 LEU 17 - HB2 GLU 54 OK 17 100 - 17 - 8344/3.0=2, 8346/3.0=2...(6) QD1 LEU 12 - HB3 GLU 101 OK 17 97 - 17 - 10204/3.0=3, 232/4.0=2...(8) QG2 VAL 102 - HB2 GLN 72 OK 15 67 - 22 - 2889/4.0=4, 10215/1.8=3...(10) QG2 ILE 11 - HB2 GLN 72 OK 13 61 - 22 - 8050/1.8=4, 8736/4.6=4...(7) QD2 LEU 17 - HB2 GLN 72 OK 12 66 - 19 - 10215/1.8=2, 9868/3.0=2...(7) QD1 LEU 12 - HB2 GLU 54 OK 11 99 - 11 - 8344/3.0=2, 8346/3.0=1 QD1 LEU 17 - HB2 GLN 72 OK 11 67 - 16 - 9868/3.0=1, ~10215=1...(8) QG2 VAL 6 - HB2 GLN 72 poor 9 67 - 14 - 9868/3.0=1, 9861/3.0=1 QG1 VAL 6 - HB2 GLN 72 poor 9 66 - 14 - 9868/3.0=1, 9861/3.0=1 QG2 ILE 23 - HG13 ILE 90 poor 9 71 - 12 - ~620=1 QG2 VAL 25 - HB3 GLU 101 lone 9 96 - 9 - 232/4.0=1, 10204/3.0=1 QG2 VAL 102 - HB3 GLU 63 lone 8 97 - 8 - 10301/4.4=1 QG2 VAL 25 - HG13 ILE 90 lone 8 98 - 8 - QG2 VAL 25 - HB2 GLN 72 poor 8 64 - 13 - ~8950=2, 9868/3.0=1...(6) QD1 LEU 109 - HB2 GLU 54 lone 8 100 - 7 - 10740/4.0=2 QG2 VAL 102 - HB2 GLU 54 lone 7 100 - 8 - 8344/3.0=1, 4.0/2856=1 QD1 ILE 67 - HG13 ILE 90 poor 7 67 - 11 - 8432=1 QD1 LEU 51 - HB2 GLU 54 lone 7 91 - 8 - 3.9/1623=1, 8344/3.0=1 QG2 ILE 23 - HB3 GLU 63 poor 7 66 - 10 - 9663/3.0=2, ~1964=2...(4) QD2 LEU 17 - HB3 GLU 63 lone 7 96 - 7 - 10301/4.4=2 HG LEU 15 - HB2 GLU 54 lone 6 100 - 6 - 11190/4.6=2 QG1 VAL 6 - HB2 GLU 54 lone 6 100 - 6 - QG2 VAL 6 - HB2 GLU 54 lone 6 100 - 6 - QD1 LEU 51 - HG13 ILE 90 lone 6 90 - 7 - QD2 LEU 17 - HG13 ILE 90 lone 6 99 - 6 - QG2 VAL 102 - HG13 ILE 90 lone 6 100 - 6 - QD1 LEU 109 - HB2 GLN 72 lone 6 66 - 8 - 3042/4.6=2, 10741/4.5=2 QD1 LEU 17 - HB3 GLU 63 lone 5 97 - 6 - HB2 LYS 84 - HB2 GLU 94 lone 5 83 - 6 - 11179/3.0=2, ~11178=1 QD1 LEU 17 - HG13 ILE 90 lone 5 100 - 5 - QG2 ILE 11 - HB3 GLU 63 lone 5 91 - 5 - 8739/4.4=1 QD1 ILE 67 - HB2 GLU 54 lone 5 68 - 7 - HB2 LYS 84 - HB2 GLU 54 lone 5 100 - 5 - QG2 VAL 25 - HB3 GLU 63 lone 4 94 - 5 - QD1 LEU 109 - HG13 ILE 90 lone 4 99 - 4 - QD1 LEU 12 - HB2 GLU 94 lone 4 80 - 5 - QG2 ILE 11 - HB2 GLU 94 lone 4 76 - 5 - QD1 LEU 51 - HB2 GLN 72 lone 4 55 - 8 - 8081/4.6=1 QD1 LEU 12 - HB3 GLU 63 lone 4 94 - 4 - 232/4.4=1 QG1 VAL 103 - HB3 GLU 101 lone 4 65 - 6 - HB2 LYS 84 - HB3 GLU 63 lone 4 97 - 4 - QD1 LEU 51 - HB3 GLU 101 lone 4 88 - 4 - QD1 LEU 109 - HB3 GLU 101 lone 3 98 - 4 - 7279/4.1=1 HG LEU 15 - HB3 GLU 101 lone 3 98 - 3 - HD2 LYS 98 - HB3 GLU 101 lone 3 72 - 4 - 7279/4.1=1 HB2 LYS 84 - HG13 ILE 90 lone 3 100 - 3 - QG1 VAL 6 - HB3 GLU 101 lone 3 98 - 3 - QG2 VAL 102 - HB2 GLU 94 lone 3 83 - 4 - HB2 LYS 84 - HB2 GLN 72 lone 3 67 - 5 - QG2 VAL 6 - HB3 GLU 101 lone 3 99 - 3 - QD1 ILE 67 - HB2 GLU 94 lone 3 49 - 6 - QD2 LEU 17 - HB2 GLU 94 lone 3 82 - 3 - QG1 VAL 103 - HB2 GLN 72 lone 3 38 - 7 - QG2 VAL 25 - HB2 GLU 94 lone 2 79 - 3 - HB2 LYS 84 - HB3 GLU 101 lone 2 99 - 2 - HD2 LYS 98 - HB2 GLN 72 lone 2 43 - 6 - QD1 LEU 17 - HB2 GLU 94 lone 2 83 - 3 - HG LEU 15 - HB2 GLN 72 lone 2 66 - 3 - QD1 ILE 67 - HB3 GLU 101 lone 2 65 - 4 - QD1 LEU 51 - HB2 GLU 94 lone 2 70 - 3 - HG LEU 15 - HG13 ILE 90 lone 2 99 - 2 - QD1 LEU 109 - HB2 GLU 94 lone 2 82 - 3 - QG1 VAL 6 - HB2 GLU 94 lone 2 82 - 2 - QG1 VAL 6 - HG13 ILE 90 lone 2 99 - 2 - QG2 VAL 6 - HG13 ILE 90 lone 2 100 - 2 - QD1 LEU 51 - HB3 GLU 63 lone 2 85 - 2 - HG LEU 15 - HB3 GLU 63 lone 2 96 - 2 - HD2 LYS 98 - HB2 GLU 54 lone 2 75 - 3 - QG2 VAL 6 - HB2 GLU 94 lone 2 83 - 2 - HD2 LYS 98 - HB2 GLU 94 lone 2 56 - 3 - QG2 ILE 23 - HB2 GLU 54 lone 2 71 - 3 - QD1 LEU 109 - HB3 GLU 63 lone 2 96 - 2 - QG2 ILE 23 - HB2 GLN 72 lone 2 40 - 4 - 11154/4.6=2 QG1 VAL 103 - HB2 GLU 54 lone 1 68 - 2 - HD2 LYS 98 - HG13 ILE 90 lone 1 74 - 2 - QG2 VAL 6 - HB3 GLU 63 lone 1 97 - 1 - QG1 VAL 6 - HB3 GLU 63 lone 1 96 - 1 - HG LEU 15 - HB2 GLU 94 lone 1 82 - 1 - QD1 ILE 67 - HB2 GLN 72 lone 1 38 - 3 - QG2 ILE 23 - HB3 GLU 101 lone 1 68 - 1 - QG1 VAL 103 - HG13 ILE 90 lone 1 67 - 1 - QG2 ILE 23 - HB2 GLU 94 lone 1 52 - 1 - QG1 VAL 103 - HB3 GLU 63 lone 1 62 - 1 - HD2 LYS 98 - HB3 GLU 63 lone 1 69 - 1 - QG1 VAL 103 - HB2 GLU 94 lone 1 49 - 1 - Peak 10685 from cnoeabs.peaks (7.30, 0.66, 13.00 ppm; 3.54 A): 0 out of 26 assignments used, low quality = 0.25: QE PHE 79 - QD1 ILE 90 OK 15 100 - 15 - 10509=7, 2.2/10835=2...(4) QD PHE 99 - QD1 ILE 90 OK 12 100 - 12 - 10914=3, 10856/10124=1 QE PHE 104 - QD1 ILE 90 lone 8 98 - 8 - 10509=3, 8521/8522=1 QD PHE 99 - QD1 ILE 28 poor 7 64 - 10 - 10914=2, 10731/2.1=2...(4) HZ2 TRP 48 - QD1 ILE 90 lone 6 91 - 7 - 10826/2.1=1 HZ PHE 10 - QD1 ILE 90 lone 5 91 - 6 - 7.2/8717=1 HZ PHE 10 - QD1 ILE 28 lone 5 53 - 10 - 7.2/8717=3, 8.2/8043=2, ~10878=2 HE3 TRP 80 - QD1 ILE 90 lone 5 100 - 5 - 4.2/11289=1 QE PHE 79 - QD1 ILE 28 lone 5 63 - 8 - 10509=3 QE PHE 104 - QD1 ILE 28 lone 4 60 - 7 - 10509=2, 5.6/8180=1 H ASN 20 - QD1 ILE 90 lone 4 98 - 4 - HH2 TRP 42 - QD1 ILE 90 lone 4 88 - 4 - 2.5/10686=1 HZ2 TRP 48 - QD1 ILE 28 lone 3 53 - 6 - ~9347=1 HE3 TRP 60 - QD1 ILE 90 lone 3 100 - 3 - 5.0/10686=1 H ASN 20 - QD1 ILE 28 lone 3 60 - 4 - 4.6/6268=2 HE3 TRP 80 - QD1 ILE 28 lone 3 64 - 4 - 4.2/11289=1 HZ3 TRP 42 - QD1 ILE 90 lone 2 63 - 3 - HE3 TRP 48 - QD1 ILE 90 lone 2 82 - 2 - HE3 TRP 60 - QD1 ILE 28 lone 2 64 - 2 - 5.0/10686=1 HE22 GLN 86 - QD1 ILE 90 lone 1 82 - 2 - HH2 TRP 42 - QD1 ILE 28 lone 1 51 - 2 - HZ3 TRP 42 - QD1 ILE 28 lone 1 34 - 3 - HE3 TRP 48 - QD1 ILE 28 lone 1 46 - 2 - HE22 GLN 81 - QD1 ILE 90 lone 1 70 - 1 - HE22 GLN 86 - QD1 ILE 28 lone 0 46 - 1 - HE22 GLN 81 - QD1 ILE 28 lone 0 37 - 1 - Peak 10686 from cnoeabs.peaks (7.48, 0.66, 13.00 ppm; 4.35 A): 0 out of 10 assignments used, low quality = 0.18: HZ2 TRP 16 - QD1 ILE 90 OK 18 100 - 18 - 10987=10, 2.5/10297=4...(4) HZ3 TRP 16 - QD1 ILE 90 poor 9 65 - 14 - 4.3/10987=5, 2.4/10297=4...(4) HZ2 TRP 60 - QD1 ILE 90 lone 6 96 - 7 - 9607/3.2=1 HZ2 TRP 60 - QD1 ILE 28 poor 6 57 - 11 - 9607/3.2=2, 9588/3.2=2...(5) H VAL 25 - QD1 ILE 28 poor 5 44 - 12 - 6308/2.1=3, 6303/4.1=2...(4) HZ2 TRP 42 - QD1 ILE 90 lone 3 73 - 5 - 2.5/10685=2 H VAL 25 - QD1 ILE 90 lone 3 79 - 3 - HZ3 TRP 16 - QD1 ILE 28 lone 2 35 - 7 - ~8839=2, ~8839=1, 8840/2.1=1 HZ2 TRP 16 - QD1 ILE 28 lone 2 63 - 2 - HZ2 TRP 42 - QD1 ILE 28 lone 1 40 - 2 - Peak 10687 from cnoeabs.peaks (7.66, 0.66, 13.00 ppm; 5.05 A): 4 out of 20 assignments used, quality = 0.91: H GLU 94 + QD1 ILE 90 OK 77 99 - 78 - 10108=28, 4.9/10115=22...(16) H GLU 54 + QD1 ILE 90 OK 39 95 - 41 - ~1617=5, 6686/2.1=5...(14) H VAL 69 + QD1 ILE 90 OK 21 79 - 27 - 3.0/9811=3, 6932/3.2=2...(13) QD PHE 79 + QD1 ILE 90 OK 21 73 - 28 - 2.2/10509=11, 10835=4...(6) HE3 TRP 16 - QD1 ILE 90 OK 20 84 - 24 - 5.0/10686=9, 2.5/10686=7...(5) H GLU 94 - QD1 ILE 28 OK 20 62 - 31 - 10108=10, 4.9/10115=7...(8) H LYS 84 - QD1 ILE 90 OK 16 100 - 16 - 7460/4.9=2, 4.5/11184=2...(6) QD PHE 79 - QD1 ILE 28 poor 8 40 - 20 - 2.2/10509=4, 10836/2.1=2...(8) H VAL 69 - QD1 ILE 28 poor 8 44 - 17 - 6922/5.0=4, 6932/3.2=2...(6) H GLU 54 - QD1 ILE 28 poor 7 56 - 13 - ~8339=3, 6690/5.0=2 HE22 GLN 96 - QD1 ILE 90 lone 6 97 - 6 - HE3 TRP 16 - QD1 ILE 28 poor 6 47 - 13 - 8839/2.1=3, ~8840=2...(4) H LYS 84 - QD1 ILE 28 lone 5 64 - 8 - HE21 GLN 19 - QD1 ILE 90 lone 4 88 - 5 - HD21 ASN 20 - QD1 ILE 90 lone 4 92 - 4 - HD21 ASN 108 - QD1 ILE 90 lone 3 98 - 3 - HE22 GLN 96 - QD1 ILE 28 lone 2 59 - 3 - HD21 ASN 20 - QD1 ILE 28 lone 2 54 - 3 - HE21 GLN 19 - QD1 ILE 28 lone 1 51 - 3 - HD21 ASN 108 - QD1 ILE 28 lone 1 60 - 2 - Peak 10689 from cnoeabs.peaks (2.19, 4.01, 54.67 ppm; 4.23 A): 6 out of 16 assignments used, quality = 0.90: HG3 GLN 96 + HA ALA 93 OK 61 99 - 62 - 3.0/2583=14, 3.0/2640=12...(14) HG2 GLU 63 + HA ALA 64 OK 38 46 - 83 - 1985/3.0=13, 9674=11...(27) HG3 GLU 63 + HA ALA 64 OK 37 46 - 83 - 1985/3.0=13, 9674=11...(27) HG2 GLU 63 + HA ALA 93 OK 13 95 - 14 - 8433/8439=1, 9674=1...(4) HG3 GLU 63 + HA ALA 93 OK 13 94 - 14 - 8433/8439=1, 9674=1...(4) HG3 GLN 96 + HA ALA 64 OK 13 51 - 25 - 3.0/2650=6, 3.0/2640=5...(8) HB2 PRO 35 - HA ALA 93 lone 9 100 - 9 - 7210/7200=2, 2656/2650=1...(4) HB2 PRO 35 - HA ALA 64 poor 9 52 - 17 - 6833/3.0=3, 9684/2.1=2...(6) HG3 GLN 27 - HA ALA 64 poor 8 52 - 14 - 6833/3.0=2, ~6831=2...(4) HG2 GLU 110 - HA ALA 64 poor 7 39 - 18 - ~6831=3, 6833/3.0=3...(6) HG2 GLU 110 - HA ALA 93 lone 6 85 - 7 - 3.0/2583=2, ~10094=1 HB VAL 102 - HA ALA 64 poor 6 53 - 11 - 6833/3.0=1, 9684/2.1=1...(5) HG3 GLN 27 - HA ALA 93 lone 5 100 - 5 - 11029/11023=2 HB2 ASN 20 - HA ALA 93 lone 4 92 - 5 - HB VAL 102 - HA ALA 93 lone 3 100 - 3 - 11029/11023=1 HB2 ASN 20 - HA ALA 64 lone 2 44 - 4 - 8112/3.6=1 Peak 10695 from cnoeabs.peaks (7.27, 3.69, 57.82 ppm; 4.73 A): 4 out of 13 assignments used, quality = 0.83: HE22 GLN 86 + HA LEU 83 OK 65 100 - 66 - 10030=19, 10049/3.8=17...(12) QE PHE 79 + HA LEU 83 OK 28 69 - 40 - 10587/3.8=8, 2.2/5669=8...(12) HH2 TRP 42 + HA LEU 83 OK 21 100 - 21 - 10587/3.8=4, 5605/3.0=3...(8) HZ PHE 79 + HA LEU 83 OK 16 88 - 18 - 3.8/5669=6, 5.8/2505=3...(5) HE3 TRP 48 - HA LEU 83 lone 9 100 - 9 - 10587/3.8=2, 10584/3.8=1...(4) QD PHE 99 - HA LEU 83 poor 9 79 - 11 - 10846/3.6=2, 10587/3.8=1 HH2 TRP 60 - HA LEU 83 lone 8 97 - 8 - 10587/3.8=1, 11086/3.0=1 HE3 TRP 80 - HA LEU 83 lone 7 79 - 9 - 5.9/7159=4, 10584/3.8=2 H PHE 99 - HA LEU 83 lone 5 96 - 5 - QE PHE 10 - HA LEU 83 lone 4 89 - 5 - QE PHE 104 - HA LEU 83 lone 4 59 - 7 - 10587/3.8=1 HE3 TRP 60 - HA LEU 83 lone 3 80 - 4 - H ASN 20 - HA LEU 83 lone 3 59 - 5 - Peak 10696 from cnoeabs.peaks (7.18, 3.70, 57.28 ppm; 4.82 A): 6 out of 12 assignments used, quality = 0.75: QD PHE 104 + HA GLN 96 OK 36 100 - 36 - 10964/4.2=9, 10959/5.4=9...(7) HD1 TRP 60 + HA LEU 55 OK 20 81 - 24 - 9603/8380=4, 10780/3.9=4...(8) HD21 ASN 85 + HA GLN 96 OK 19 75 - 26 - 1.7/2631=6, ~2641=4...(7) HE21 GLN 27 + HA GLN 96 OK 16 100 - 16 - 10964/4.2=4, 10959/5.4=3...(5) HD1 TRP 16 + HA GLN 96 OK 16 85 - 19 - 10927/4.8=13...(4) HD1 TRP 60 + HA GLN 96 OK 15 96 - 15 - 10964/4.2=2, 10914/4.8=2...(4) HE21 GLN 27 - HA LEU 55 lone 6 88 - 7 - 9149/9162=1, 6.9/8981=1 QD PHE 104 - HA LEU 55 lone 4 87 - 4 - HZ3 TRP 80 - HA GLN 96 lone 3 63 - 5 - 2.5/11258=1 HD1 TRP 16 - HA LEU 55 lone 2 70 - 3 - HD21 ASN 85 - HA LEU 55 lone 2 60 - 3 - HZ3 TRP 80 - HA LEU 55 lone 1 50 - 3 - Peak 10699 from cnoeabs.peaks (7.28, 0.47, 23.77 ppm; 4.46 A): 3 out of 30 assignments used, quality = 0.95: H PHE 99 + HG3 LYS 98 OK 74 82 - 91 - 4.8=79, 10142/4.9=12...(15) QD PHE 99 + HG3 LYS 98 OK 72 95 - 76 - 10731/3.0=13...(25) HE3 TRP 48 + HG3 LYS 98 OK 29 98 - 29 - ~9337=3, 10144/3.0=3...(12) QE PHE 79 - HG3 LYS 98 OK 24 90 - 27 - ~10700=3, 10147/3.0=3...(11) QE PHE 10 - HG3 LYS 98 OK 23 70 - 33 - ~10801=4, 10877/3.0=3...(16) QE PHE 104 - HG3 LYS 98 OK 22 82 - 27 - ~11121=3, 10148/3.0=3...(15) HZ2 TRP 48 - HG3 LYS 98 OK 22 65 - 33 - 2.5/2726=3, ~9333=3...(14) HH2 TRP 60 - HG3 LYS 98 OK 18 84 - 22 - 9587/3.0=3, 10142/4.9=2...(11) HZ PHE 10 - HG3 LYS 98 OK 15 65 - 23 - 10801/3.0=3, ~10877=3...(13) HE3 TRP 60 - HG3 LYS 98 OK 15 96 - 15 - 10144/3.0=2, 10148/3.0=2...(8) HZ PHE 79 - HG3 LYS 98 OK 13 68 - 20 - ~10148=2, ~10147=2...(13) H ASN 20 - HG3 LYS 98 OK 13 82 - 16 - 8116/3.0=3, 6242/3.6=2...(7) HE22 GLN 86 - HG3 LYS 98 lone 9 98 - 9 - 10142/4.9=1 HE3 TRP 80 - HG3 LYS 98 lone 7 95 - 8 - HH2 TRP 42 - HG3 LYS 98 lone 7 99 - 7 - QE PHE 10 - QD2 LEU 15 poor 6 21 - 29 - ~11041=6, 11040/2.1=5...(10) QD PHE 99 - QD2 LEU 15 poor 6 33 - 18 - 10915=3, 10917/3.1=2...(4) HE3 TRP 48 - QD2 LEU 15 poor 5 35 - 14 - ~8102=2, ~10819=2...(6) HH2 TRP 60 - QD2 LEU 15 poor 4 27 - 14 - 9610/2.1=4, ~9608=4, ~9608=4 HZ PHE 10 - QD2 LEU 15 poor 4 20 - 19 - ~11040=5, 11045/2.1=4...(7) QE PHE 104 - QD2 LEU 15 poor 4 26 - 14 - ~8821=3, ~10938=2...(5) H PHE 99 - QD2 LEU 15 poor 3 26 - 12 - 4.5/10915=2, 4.2/2701=1...(5) HZ2 TRP 48 - QD2 LEU 15 poor 2 20 - 12 - 2.8/9349=2, ~10823=2...(5) QE PHE 79 - QD2 LEU 15 lone 1 30 - 5 - ~10836=1 H ASN 20 - QD2 LEU 15 lone 1 26 - 4 - 8861/4.9=1 HE3 TRP 60 - QD2 LEU 15 lone 1 33 - 2 - HE3 TRP 80 - QD2 LEU 15 lone 1 33 - 2 - HE22 GLN 86 - QD2 LEU 15 lone 1 35 - 2 - HZ PHE 79 - QD2 LEU 15 lone 1 20 - 3 - HH2 TRP 42 - QD2 LEU 15 lone 1 37 - 2 - Peak 10700 from cnoeabs.peaks (7.69, 1.11, 27.70 ppm; 5.19 A): 6 out of 12 assignments used, quality = 0.94: H LEU 51 + HD3 LYS 98 OK 69 99 - 70 - 6629/3.0=8, 4.0/1460=7...(21) QD PHE 79 + HD3 LYS 98 OK 45 100 - 45 - 2.2/10148=4, 10701/3.0=4...(22) H VAL 69 + HD3 LYS 98 OK 28 100 - 28 - 4.0/10474=4, 6933/1.8=3...(9) H LYS 84 + HD3 LYS 98 OK 26 81 - 33 - 2.9/2747=4, ~2737=3...(15) H LEU 51 + HG3 ARG 66 OK 23 53 - 43 - 2030/3.8=12, ~2053=6...(12) H VAL 69 + HG3 ARG 66 OK 13 55 - 24 - 2030/3.8=11, 4.0/10474=4 QD PHE 79 - HG3 ARG 66 poor 9 55 - 15 - 2030/3.8=4, ~11097=1...(4) HE3 TRP 16 - HD3 LYS 98 lone 8 100 - 8 - H TYR 39 - HD3 LYS 98 lone 5 85 - 6 - H LYS 84 - HG3 ARG 66 lone 4 38 - 9 - 2030/3.8=2 HE3 TRP 16 - HG3 ARG 66 lone 3 54 - 5 - 2030/3.8=2 H TYR 39 - HG3 ARG 66 lone 2 41 - 6 - 2030/3.8=2 Peak 10701 from cnoeabs.peaks (7.68, 2.44, 41.65 ppm; 4.76 A): 9 out of 21 assignments used, quality = 0.93: H LEU 51 + HE3 LYS 98 OK 44 97 - 46 - 10700/3.0=9, 6629/3.6=6...(16) H LEU 51 + HE2 LYS 98 OK 44 98 - 45 - 10700/3.0=9, 6629/3.6=6...(16) QD PHE 79 + HE2 LYS 98 OK 27 100 - 27 - 10700/3.0=6, ~10148=2...(14) QD PHE 79 + HE3 LYS 98 OK 27 100 - 27 - 10700/3.0=6, ~10148=2...(14) H LYS 84 + HE2 LYS 98 OK 17 87 - 19 - 10700/3.0=3, ~2737=2...(8) H LYS 84 + HE3 LYS 98 OK 17 87 - 19 - 10700/3.0=3, ~2737=2...(8) H VAL 69 + HE3 LYS 98 OK 15 100 - 15 - 10700/3.0=3, 6933/3.0=2...(5) H VAL 69 + HE2 LYS 98 OK 15 100 - 15 - 10700/3.0=3, 6933/3.0=2...(5) H VAL 69 + HB2 ASP 65 OK 12 70 - 17 - 6920/3.0=8, ~8456=3...(5) H LEU 51 - HB2 ASP 65 lone 4 65 - 7 - 4.6/6586=1 HE3 TRP 16 - HE3 LYS 98 lone 4 100 - 4 - HE3 TRP 16 - HE2 LYS 98 lone 4 100 - 4 - QD PHE 79 - HB2 ASP 65 lone 3 69 - 5 - 10464/3.0=1 H TYR 39 - HE2 LYS 98 lone 3 79 - 3 - H TYR 39 - HE3 LYS 98 lone 3 79 - 3 - H LYS 84 - HB2 ASP 65 lone 2 54 - 3 - H TYR 39 - HB2 ASP 65 lone 2 48 - 4 - 6472/3.0=1 H GLU 94 - HE2 LYS 98 lone 1 65 - 2 - H GLU 94 - HE3 LYS 98 lone 1 65 - 2 - HE3 TRP 16 - HB2 ASP 65 lone 1 70 - 2 - H GLU 94 - HB2 ASP 65 lone 1 38 - 2 - Peak 10704 from cnoeabs.peaks (3.49, 6.93, 128.33 ppm; 5.29 A): 6 out of 9 assignments used, quality = 0.86: HA VAL 76 + HZ PHE 99 OK 55 84 - 66 - 3.2/10855=15...(13) HB3 TRP 80 + HZ PHE 99 OK 28 91 - 31 - 3.0/11109=7, 5.3/11124=7...(9) HA LEU 51 + HZ PHE 99 OK 26 85 - 31 - 10732/3.8=5, 2.9/11102=5...(10) HB2 SER 38 + HZ PHE 99 OK 22 100 - 22 - 8271/2.2=5, ~8272=5...(7) HA ALA 95 + HZ PHE 99 OK 15 92 - 17 - 8521/3.8=6, 10921/2.2=3 HA GLN 49 + HZ PHE 99 OK 13 59 - 22 - 9354=3, 10732/3.8=3...(8) HD2 PRO 43 - HZ PHE 99 poor 8 67 - 12 - 9244/5.9=7 HA ARG 66 - HZ PHE 99 poor 7 63 - 10 - 10732/3.8=2, 11111/2.2=1 HA PRO 43 - HZ PHE 99 lone 6 91 - 6 - Peak 10705 from cnoeabs.peaks (0.91, 6.93, 128.33 ppm; 6.00 A): 5 out of 7 assignments used, quality = 0.89: QG1 VAL 76 + HZ PHE 99 OK 57 73 - 78 - 2.1/10855=21...(14) QG1 VAL 69 + HZ PHE 99 OK 45 95 - 47 - 3.2/8462=7, 9798=7...(15) HG3 LYS 52 + HZ PHE 99 OK 32 75 - 42 - 2.9/9430=8, ~9429=6...(11) QG1 VAL 14 + HZ PHE 99 OK 18 59 - 30 - ~10870=15, 11228/3.8=4...(6) QG2 ILE 67 + HZ PHE 99 OK 15 99 - 15 - 9746/5.8=3, 8448/9785=1...(4) QG2 VAL 103 - HZ PHE 99 lone 6 97 - 6 - QG1 VAL 103 - HZ PHE 99 lone 3 61 - 4 - Peak 10707 from cnoeabs.peaks (3.10, 3.63, 49.86 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.94: HB3 PHE 99 + HD3 PRO 100 OK 94 98 - 96 - 4.8=74, 3.0/3809=30...(18) HB3 ASN 71 - HD3 PRO 100 OK 26 100 - 26 - 10191/1.8=6, 3788/3.8=4...(7) HB2 HIS 7 - HD3 PRO 100 OK 20 100 - 20 - 10156/4.5=4, 10191/1.8=4...(5) HB2 TRP 16 - HD3 PRO 100 OK 13 79 - 16 - 10191/1.8=3, 3788/3.8=3...(6) HB3 ASN 87 - HD3 PRO 100 lone 9 100 - 9 - 10191/1.8=2, 3788/3.8=1 Peak 10708 from cnoeabs.peaks (6.94, 2.28, 36.59 ppm; 4.88 A): 6 out of 30 assignments used, quality = 0.67: HE21 GLN 72 + HG3 GLU 101 OK 21 98 - 21 - 6.8/2870=3, 7010/1.8=2...(10) HE21 GLN 72 + HG2 GLU 101 OK 21 98 - 21 - 6.8/2870=3, 7010/1.8=2...(10) HZ PHE 99 + HG3 GLU 101 OK 18 98 - 19 - 10781=3, 10781/1.8=3...(8) HZ PHE 99 + HG2 GLU 101 OK 18 98 - 19 - 10781=3, 10781/1.8=3...(8) HE22 GLN 19 + HG2 GLU 101 OK 11 99 - 11 - 6226/1.8=1, 6226=1 HE22 GLN 19 + HG3 GLU 101 OK 11 99 - 11 - 6226/1.8=1, 6226=1 H LEU 17 - HG3 GLU 101 poor 10 90 - 11 - 4.8/10206=2, 4.8/10206=2...(5) H LEU 17 - HG2 GLU 101 poor 10 90 - 11 - 4.8/10206=2, 4.8/10206=2...(5) HE21 GLN 72 - HG3 GLU 94 poor 10 46 - 21 - 9874/3.7=5, 7008/3.0=3...(9) HE22 GLN 19 - HG3 GLU 94 poor 5 48 - 10 - ~2609=1, 6226=1, 6227/3.0=1 HZ3 TRP 48 - HG3 GLU 101 lone 4 100 - 4 - HZ3 TRP 48 - HG2 GLU 101 lone 4 100 - 4 - HZ PHE 99 - HG3 GLU 94 lone 4 46 - 8 - 10781=1 H ALA 57 - HG2 GLU 101 lone 3 69 - 5 - H ALA 57 - HG3 GLU 101 lone 3 70 - 5 - QE PHE 41 - HG2 GLU 101 lone 2 88 - 3 - QE PHE 41 - HG3 GLU 101 lone 2 88 - 3 - HD22 ASN 108 - HG3 GLU 101 lone 2 99 - 2 - HD22 ASN 108 - HG2 GLU 101 lone 2 98 - 2 - HZ3 TRP 48 - HG3 GLU 94 lone 2 49 - 4 - H ILE 61 - HG2 GLU 101 lone 2 81 - 2 - HD2 HIS 7 - HG2 GLU 101 lone 2 98 - 2 - HD2 HIS 7 - HG3 GLU 101 lone 2 98 - 2 - H ILE 61 - HG3 GLU 101 lone 2 81 - 2 - H ALA 57 - HG3 GLU 94 lone 2 28 - 6 - 9535/4.9=1, 6730/1619=1 HD22 ASN 108 - HG3 GLU 94 lone 2 47 - 3 - H ILE 61 - HG3 GLU 94 lone 1 34 - 4 - 6799/3.7=1 H LEU 17 - HG3 GLU 94 lone 1 39 - 2 - QE PHE 41 - HG3 GLU 94 lone 1 38 - 2 - HD2 HIS 7 - HG3 GLU 94 lone 1 46 - 1 - Peak 10709 from cnoeabs.peaks (5.25, 4.25, 61.29 ppm; 3.31 A): 3 out of 4 assignments used, quality = 0.84: HA THR 33 + HA ILE 28 OK 73 100 - 73 - 8223=20, 8181/3.6=17...(15) HA PHE 104 + HA ILE 28 OK 33 100 - 33 - 8181/3.6=6, 9044/3.9=5...(7) HA THR 33 + HA VAL 102 OK 13 81 - 16 - 8223=4, 3.2/8221=2...(6) HA PHE 104 - HA VAL 102 lone 5 81 - 6 - Peak 10710 from cnoeabs.peaks (0.94, 0.23, 22.37 ppm; 3.98 A): 7 out of 7 assignments used, quality = 0.94: QG1 VAL 76 + QG1 VAL 102 OK 62 100 - 62 - 2.1/8505=29, ~10211=13...(16) QG1 VAL 14 + QG1 VAL 102 OK 58 100 - 58 - 2.1/8095=17, 10853=13...(16) HG13 ILE 28 + QG1 VAL 102 OK 20 98 - 21 - 3.9/9055=4, 4.8/10219=3...(8) HG3 LYS 52 + QG1 VAL 102 OK 19 100 - 19 - 2.9/8527=3, 1549/4.3=1...(8) HB2 LEU 15 + QG1 VAL 102 OK 18 96 - 18 - 4.0/10220=3, ~10210=2...(5) QG1 VAL 25 + QG1 VAL 102 OK 15 71 - 22 - 2.1/8772=3, 4.0/6304=3...(5) QG2 THR 74 + QG1 VAL 102 OK 13 92 - 14 - 2415/8505=2, 2.1/2884=2, 10853=2 Peak 10711 from cnoeabs.peaks (3.80, 0.84, 22.84 ppm; 4.13 A): 7 out of 22 assignments used, quality = 0.87: HA LYS 98 + QG2 VAL 102 OK 48 96 - 49 - 2690/2.1=11, ~2700=7...(15) HA ALA 73 + QG2 VAL 102 OK 34 96 - 35 - 3.0/2894=5, 9903/10211=5...(10) HA LYS 84 + QD2 LEU 17 OK 29 82 - 35 - 3207=4, 4.0/10213=3...(12) HA ALA 73 + QD2 LEU 17 OK 25 77 - 32 - 8489=3, 2326/3.1=3...(14) HB3 TRP 16 + QD2 LEU 17 OK 13 74 - 17 - 4.3/6188=6, 4.0/8845=3...(4) HA LYS 84 + QG2 VAL 102 OK 12 99 - 12 - 8078/10212=2, 3207=1 HB3 TRP 16 + QG2 VAL 102 OK 11 94 - 12 - 1.8/10216=2, 4.0/6161=1...(4) HB2 SER 105 - QD2 LEU 17 poor 9 77 - 12 - 8535/10210=2, 10253=1...(4) HA LYS 98 - QD2 LEU 17 poor 9 77 - 12 - 3.7/10303=1, 3.7/2892=1, 2692=1 HB3 SER 105 - QD2 LEU 17 poor 9 76 - 12 - 8535/10210=2, 10253=1...(4) HB2 PHE 79 - QG2 VAL 102 lone 8 100 - 8 - 9960/10211=1 HA TRP 80 - QG2 VAL 102 lone 8 85 - 9 - 11103/10211=2, ~10220=1 HB2 SER 105 - QG2 VAL 102 lone 8 96 - 8 - 3.9/10301=1 HB2 PHE 79 - QD2 LEU 17 lone 8 83 - 10 - 8517/4.8=3 HB3 SER 105 - QG2 VAL 102 lone 8 96 - 8 - 3.9/10301=1 HA TRP 80 - QD2 LEU 17 lone 6 66 - 8 - HA ARG 44 - QD2 LEU 17 lone 3 63 - 4 - ~10896=1 HA ARG 44 - QG2 VAL 102 lone 2 82 - 2 - HA3 GLY 97 - QG2 VAL 102 lone 1 81 - 2 - HA3 GLY 32 - QG2 VAL 102 lone 1 61 - 2 - HA3 GLY 32 - QD2 LEU 17 lone 1 45 - 2 - HA3 GLY 97 - QD2 LEU 17 lone 1 61 - 1 - Peak 10712 from cnoeabs.peaks (3.03, 0.84, 22.84 ppm; 3.89 A): 5 out of 12 assignments used, quality = 0.88: HB2 PHE 99 + QG2 VAL 102 OK 57 97 - 59 - 1.8/10216=15...(16) HB3 PHE 41 + QD2 LEU 17 OK 41 83 - 50 - 2.5/11147=6, 9229/4.0=6...(19) HB3 HIS 7 + QG2 VAL 102 OK 27 99 - 27 - 1.8/10216=6, 10214/4.0=5...(7) HB2 PHE 99 + QD2 LEU 17 OK 22 78 - 29 - 1.8/10216=6, 2.7/10161=3...(12) HB3 HIS 7 + QD2 LEU 17 OK 15 82 - 18 - 1.8/10216=4, 8681=3...(7) HB3 PHE 41 - QG2 VAL 102 lone 10 100 - 10 - 10214/4.0=2, 9007/2.1=2 HE3 LYS 58 - QD2 LEU 17 lone 4 57 - 8 - HE3 LYS 58 - QG2 VAL 102 lone 2 75 - 3 - HB3 ASN 68 - QG2 VAL 102 lone 2 75 - 3 - HB2 ASN 68 - QG2 VAL 102 lone 2 75 - 3 - HB2 ASN 68 - QD2 LEU 17 lone 2 57 - 3 - HB3 ASN 68 - QD2 LEU 17 lone 2 57 - 3 - Peak 10713 from cnoeabs.peaks (1.48, 1.87, 32.73 ppm; 4.12 A): 2 out of 11 assignments used, quality = 0.93: HD3 LYS 13 + HB VAL 103 OK 73 100 - 74 - 5.4/10228=14, 8798=12...(21) HD2 LYS 13 + HB VAL 103 OK 73 100 - 74 - 5.4/10228=14, 8798=12...(21) HB3 LEU 51 - HB VAL 103 OK 13 100 - 13 - 10721/2.1=2, 10717/2.1=2...(4) HB2 LEU 109 - HB VAL 103 OK 13 100 - 13 - 3010/4.0=2, ~8587=2...(5) HB ILE 77 - HB VAL 103 OK 11 93 - 12 - ~9981=3, 3.9/2900=2...(5) QB ALA 45 - HB VAL 103 OK 11 98 - 11 - 5.0/10228=3, 3.6/8531=2...(4) HB2 LEU 36 - HB VAL 103 lone 6 90 - 7 - HG3 LYS 58 - HB VAL 103 lone 6 97 - 7 - HG2 PRO 43 - HB VAL 103 lone 3 100 - 3 - QB ALA 57 - HB VAL 103 lone 2 59 - 4 - HB3 LYS 84 - HB VAL 103 lone 2 61 - 2 - Peak 10714 from cnoeabs.peaks (1.60, 1.87, 32.73 ppm; 4.63 A): 4 out of 18 assignments used, quality = 0.92: HB3 LYS 13 + HB VAL 103 OK 83 100 - 83 - 3.0/10228=31, ~10230=15...(16) HB2 ARG 66 + HB VAL 103 OK 24 100 - 24 - 4.7/8531=5, 10722/2.1=2...(10) HG13 ILE 67 + HB VAL 103 OK 23 100 - 23 - 5.1/8531=5, 10722/2.1=3...(7) HB2 LEU 70 + HB VAL 103 OK 21 99 - 21 - ~10720=5, 10722/2.1=3...(6) HB ILE 11 - HB VAL 103 OK 20 68 - 30 - 2.1/8055=5, ~10720=4...(10) HB ILE 28 - HB VAL 103 OK 16 87 - 19 - 3.9/8531=3, ~8587=3...(7) HG13 ILE 77 - HB VAL 103 OK 12 88 - 13 - ~9981=3, 3.0/10713=2...(4) HB2 LEU 55 - HB VAL 103 OK 10 99 - 10 - 4.6/8531=3, 10722/2.1=1 HB2 ARG 44 - HB VAL 103 poor 9 85 - 10 - 1263=1, 4.1/6543=1 HG2 ARG 44 - HB VAL 103 lone 8 88 - 9 - 2.9/1263=1 HG3 ARG 44 - HB VAL 103 lone 8 85 - 9 - 2.9/1263=1 HD2 LYS 58 - HB VAL 103 lone 7 85 - 8 - 3.0/10713=1 HG LEU 36 - HB VAL 103 lone 6 77 - 8 - 2.1/8586=1, 3.0/10713=1 HD3 LYS 31 - HB VAL 103 lone 5 81 - 6 - HD2 LYS 31 - HB VAL 103 lone 5 81 - 6 - HB2 GLN 50 - HB VAL 103 lone 2 79 - 3 - QB ALA 62 - HB VAL 103 lone 2 92 - 2 - HB3 LEU 83 - HB VAL 103 lone 1 59 - 1 - Peak 10715 from cnoeabs.peaks (1.13, 0.87, 20.65 ppm; 3.24 A): 6 out of 44 assignments used, quality = 0.93: HG2 LYS 13 + QG1 VAL 103 OK 51 91 - 57 - 3.9/10232=8, 8539/2.1=5...(25) HG3 LYS 13 + QG1 VAL 103 OK 51 91 - 57 - 3.9/10232=8, 8539/2.1=5...(25) QG2 THR 5 + QG1 VAL 6 OK 28 79 - 36 - 3.2/8660=8, 2.1/8659=6...(8) HG2 LYS 13 + QG2 VAL 103 OK 26 52 - 49 - 8539/2.1=5, 3.9/10232=4...(26) HG3 LYS 13 + QG2 VAL 103 OK 26 52 - 49 - 8539/2.1=5, 3.9/10232=4...(26) QG2 THR 5 + QG2 VAL 6 OK 25 69 - 36 - 3.2/8660=8, 2.1/8659=6...(8) HD3 LYS 98 - QG1 VAL 103 OK 24 97 - 25 - ~10226=3, 2752=3...(11) HB2 LYS 98 - QG1 VAL 103 OK 21 93 - 22 - ~10226=3, 1.8/10716=3...(7) HD3 LYS 98 - QG2 VAL 103 OK 14 58 - 23 - 3.0/10226=2, 2752=2...(9) HG3 ARG 66 - QG1 VAL 103 OK 12 100 - 12 - 1.8/10716=2, 3.8/8419=1 HB2 LYS 98 - QG2 VAL 103 OK 11 54 - 20 - 3.0/10226=2, ~10226=2...(9) HB VAL 14 - QG1 VAL 103 OK 10 100 - 11 - 4.0/10234=4, ~8091=2, 8586/2.1=1 HG LEU 51 - QG1 VAL 103 OK 10 95 - 11 - 1472=1 HB2 LEU 51 - QG1 VAL 103 poor 10 87 - 11 - 1.8/10717=1, 1456=1 HG LEU 51 - QG1 VAL 6 poor 8 72 - 12 - 1472=2, 8666/3.2=1, 1472/2.1=1 HB2 LEU 51 - QG1 VAL 6 poor 7 63 - 11 - 8666/3.2=1, 1456=1 HG3 ARG 66 - QG2 VAL 103 poor 7 63 - 12 - 3.8/8419=1 HG LEU 51 - QG2 VAL 6 poor 7 62 - 12 - 1472=2, 8666/3.2=1, 1472/2.1=1 HB2 LEU 51 - QG2 VAL 6 poor 6 55 - 11 - 8666/3.2=1, 1456=1 HG2 LYS 13 - QG1 VAL 6 lone 6 67 - 9 - HG3 LYS 13 - QG1 VAL 6 lone 6 67 - 9 - HD3 LYS 98 - QG1 VAL 6 lone 6 74 - 8 - HG LEU 51 - QG2 VAL 103 lone 5 56 - 10 - HB VAL 14 - QG2 VAL 103 lone 5 63 - 8 - 4.0/8810=2, ~8091=2, 8586/2.1=1 HD3 LYS 98 - QG2 VAL 6 lone 5 65 - 7 - HG2 LYS 13 - QG2 VAL 6 lone 5 58 - 8 - HG3 LYS 13 - QG2 VAL 6 lone 5 58 - 8 - HB2 LEU 51 - QG2 VAL 103 lone 5 49 - 10 - QD1 LEU 36 - QG1 VAL 103 lone 5 90 - 5 - HB2 LYS 98 - QG1 VAL 6 lone 4 70 - 6 - HD3 LYS 52 - QG1 VAL 103 lone 4 77 - 5 - HB2 LYS 98 - QG2 VAL 6 lone 4 60 - 6 - QD1 LEU 36 - QG2 VAL 103 lone 2 51 - 4 - HB VAL 14 - QG1 VAL 6 lone 2 80 - 2 - HD3 LYS 52 - QG2 VAL 103 lone 2 42 - 5 - HG3 ARG 66 - QG1 VAL 6 lone 2 80 - 2 - QD1 LEU 36 - QG1 VAL 6 lone 2 66 - 2 - HB VAL 14 - QG2 VAL 6 lone 2 70 - 2 - HG3 ARG 66 - QG2 VAL 6 lone 1 70 - 2 - QD1 LEU 36 - QG2 VAL 6 lone 1 57 - 2 - QG2 THR 5 - QG1 VAL 103 lone 1 100 - 1 - HD3 LYS 52 - QG1 VAL 6 lone 1 55 - 1 - HD3 LYS 52 - QG2 VAL 6 lone 1 47 - 1 - QG2 THR 5 - QG2 VAL 103 lone 0 63 - 1 - Peak 10716 from cnoeabs.peaks (1.29, 0.87, 20.65 ppm; 4.03 A): 8 out of 32 assignments used, quality = 0.94: HB2 LYS 13 + QG1 VAL 103 OK 70 93 - 75 - 3.0/10232=16, ~10228=15...(24) HB2 LYS 13 + QG2 VAL 103 OK 36 54 - 67 - ~10228=15, ~10232=10...(23) HB3 LYS 98 + QG1 VAL 103 OK 31 91 - 34 - ~10226=6, 2712=3...(13) HG2 ARG 66 + QG1 VAL 103 OK 18 100 - 18 - 3.8/8419=2, ~10719=1...(7) HB3 LYS 98 + QG2 VAL 103 OK 16 52 - 31 - 3.0/10226=4, ~10226=3...(17) HG2 LYS 58 + QG1 VAL 6 OK 13 78 - 16 - 1783/3.2=4, ~1794=2...(6) HG2 LYS 58 + QG2 VAL 6 OK 11 68 - 16 - 1783/3.2=4, ~1794=2...(6) HG2 ARG 66 + QG2 VAL 103 OK 11 64 - 17 - 3.8/8419=2, ~10714=1...(4) HB2 LYS 13 - QG1 VAL 6 poor 9 70 - 13 - 3.0/10232=2, 8794=1...(4) HG12 ILE 28 - QG1 VAL 103 lone 9 93 - 9 - 9041/10233=2, 4.8/10234=1 HB2 LYS 13 - QG2 VAL 6 poor 7 60 - 12 - 3.0/10232=1, ~10232=1 HG2 LYS 58 - QG1 VAL 103 lone 7 99 - 7 - HB3 LYS 98 - QG1 VAL 6 lone 6 67 - 9 - HB3 LYS 98 - QG2 VAL 6 lone 5 58 - 9 - HG12 ILE 28 - QG2 VAL 103 lone 4 54 - 8 - 3.9/8587=1 QB ALA 93 - QG1 VAL 103 lone 4 88 - 5 - 10094/2.1=1 HG2 LYS 58 - QG2 VAL 103 lone 4 62 - 6 - QB ALA 93 - QG2 VAL 103 lone 2 50 - 5 - 10094/2.1=1 HG2 ARG 66 - QG1 VAL 6 lone 2 80 - 3 - HG3 LYS 88 - QG1 VAL 103 lone 2 73 - 3 - HB ILE 61 - QG1 VAL 103 lone 2 96 - 2 - HG2 ARG 66 - QG2 VAL 6 lone 2 70 - 3 - HG12 ILE 28 - QG1 VAL 6 lone 2 70 - 2 - HB ILE 61 - QG1 VAL 6 lone 1 73 - 2 - HG12 ILE 28 - QG2 VAL 6 lone 1 60 - 2 - HB ILE 61 - QG2 VAL 6 lone 1 63 - 2 - HB ILE 61 - QG2 VAL 103 lone 1 57 - 2 - HG3 LYS 88 - QG2 VAL 103 lone 1 39 - 3 - QB ALA 93 - QG1 VAL 6 lone 1 65 - 1 - HG3 LYS 88 - QG1 VAL 6 lone 1 52 - 1 - QB ALA 93 - QG2 VAL 6 lone 1 56 - 1 - HG3 LYS 88 - QG2 VAL 6 lone 0 44 - 1 - Peak 10717 from cnoeabs.peaks (1.47, 0.87, 20.65 ppm; 3.51 A): 6 out of 40 assignments used, quality = 0.94: HD2 LYS 13 + QG1 VAL 103 OK 59 100 - 60 - 10713/2.1=9, 3.0/10832=7...(23) HD3 LYS 13 + QG1 VAL 103 OK 59 100 - 60 - 10713/2.1=9, 3.0/10832=7...(23) HD2 LYS 13 + QG2 VAL 103 OK 34 63 - 54 - 10713/2.1=9, ~10713=6...(25) HD3 LYS 13 + QG2 VAL 103 OK 34 63 - 54 - 10713/2.1=9, ~10713=6...(25) HB3 LEU 51 + QG1 VAL 103 OK 13 98 - 13 - 10713/2.1=2, 1464=1...(4) HB3 LEU 51 + QG1 VAL 6 OK 10 76 - 13 - ~8673=2, 1464=1...(6) HG3 LYS 58 - QG1 VAL 6 poor 10 79 - 13 - 1794/3.2=2, ~1783=2...(5) HB2 LEU 109 - QG1 VAL 103 lone 9 100 - 9 - 3010/3.9=2, 10713/2.1=2, ~8587=1 HB3 LEU 51 - QG2 VAL 6 poor 9 66 - 13 - ~8673=2, 1.8/8673=1...(5) HG3 LYS 58 - QG2 VAL 6 poor 9 69 - 12 - 1794/3.2=2, ~1783=2...(5) HB ILE 77 - QG1 VAL 103 lone 8 99 - 8 - ~9981=2, 10713/2.1=1, 2430/3.9=1 HD3 LYS 13 - QG1 VAL 6 lone 8 79 - 10 - 3.0/10832=1 HD2 LYS 13 - QG1 VAL 6 lone 8 79 - 10 - 3.0/10832=1 HB2 LEU 109 - QG1 VAL 6 lone 8 80 - 10 - 3003/4.0=1, 3009/2.1=1, 3009=1 HB3 LEU 51 - QG2 VAL 103 poor 8 60 - 12 - 10713/2.1=2, 1464/2.1=1 HD2 LYS 13 - QG2 VAL 6 lone 7 69 - 9 - 3.0/10832=1 HD3 LYS 13 - QG2 VAL 6 lone 7 69 - 9 - 3.0/10832=1 HB2 LEU 109 - QG2 VAL 6 lone 7 70 - 9 - 3003/4.0=1, 3009/2.1=1, 3009=1 QB ALA 45 - QG1 VAL 103 lone 5 100 - 5 - 10713/2.1=1, 3.6/10234=1 HG3 LYS 58 - QG1 VAL 103 lone 5 100 - 5 - HB2 LEU 109 - QG2 VAL 103 lone 5 63 - 8 - 3010/3.9=2, 10713/2.1=2 HB2 LEU 36 - QG1 VAL 103 lone 5 97 - 5 - HB ILE 77 - QG2 VAL 103 lone 4 60 - 7 - ~9981=2, 10713/2.1=1, 2430/3.9=1 QB ALA 45 - QG2 VAL 103 lone 3 63 - 4 - 10713/2.1=1 HG3 LYS 58 - QG2 VAL 103 lone 3 63 - 4 - HB2 LEU 36 - QG2 VAL 103 lone 2 58 - 4 - QB ALA 57 - QG1 VAL 103 lone 2 75 - 3 - HB2 LEU 36 - QG1 VAL 6 lone 2 74 - 3 - HG2 PRO 43 - QG1 VAL 103 lone 2 99 - 2 - HB2 LEU 36 - QG2 VAL 6 lone 2 65 - 2 - HB ILE 77 - QG1 VAL 6 lone 1 77 - 2 - HB ILE 77 - QG2 VAL 6 lone 1 67 - 2 - QB ALA 57 - QG1 VAL 6 lone 1 53 - 2 - QB ALA 57 - QG2 VAL 6 lone 1 46 - 2 - QB ALA 45 - QG1 VAL 6 lone 1 80 - 1 - QB ALA 57 - QG2 VAL 103 lone 1 41 - 2 - HG2 PRO 43 - QG1 VAL 6 lone 1 78 - 1 - QB ALA 45 - QG2 VAL 6 lone 1 70 - 1 - HG2 PRO 43 - QG2 VAL 103 lone 1 62 - 1 - HG2 PRO 43 - QG2 VAL 6 lone 1 68 - 1 - Peak 10718 from cnoeabs.peaks (1.60, 0.87, 20.65 ppm; 4.36 A): 4 out of 72 assignments used, quality = 0.95: HB3 LYS 13 + QG1 VAL 103 OK 81 100 - 82 - 3.0/10232=19, ~10228=17...(23) HB3 LYS 13 + QG2 VAL 103 OK 47 63 - 74 - ~10228=17, ~10232=12...(22) HG13 ILE 67 + QG1 VAL 103 OK 28 100 - 28 - ~2119=3, 10714/2.1=3...(11) HB2 LEU 70 + QG1 VAL 103 OK 26 100 - 26 - ~10720=5, 2.9/11286=3...(11) HB2 ARG 66 - QG1 VAL 103 OK 23 97 - 24 - 4.7/10234=3, 10714/2.1=3...(9) HB ILE 11 - QG1 VAL 103 OK 20 81 - 25 - ~10720=3, ~8055=3...(10) HG13 ILE 67 - QG2 VAL 103 OK 18 63 - 29 - 1.8/2119=4, 2.1/2135=3...(11) HB2 LEU 70 - QG2 VAL 103 OK 17 63 - 27 - 2.9/11286=4, 3.1/11287=3...(11) HB ILE 28 - QG1 VAL 103 OK 14 95 - 15 - ~8587=3, 10714/2.1=2...(6) HB2 ARG 66 - QG2 VAL 103 OK 13 58 - 23 - 3.0/8419=3, 10714/2.1=3...(9) HB3 LYS 13 - QG1 VAL 6 OK 13 80 - 15 - 3.0/10232=2, 8796=1...(4) HD2 LYS 58 - QG1 VAL 6 OK 13 71 - 18 - ~1816=3, ~8667=3...(7) HD2 LYS 58 - QG2 VAL 6 OK 11 61 - 17 - ~1816=3, ~8667=3...(6) HB3 LYS 13 - QG2 VAL 6 OK 10 70 - 14 - 3.0/10232=2, ~10232=1...(6) HB ILE 11 - QG2 VAL 103 OK 10 44 - 23 - ~8055=3, 8759/2.1=3...(8) HB2 LEU 55 - QG1 VAL 103 lone 9 100 - 9 - 10714/2.1=1, 4.6/10234=1 HG13 ILE 77 - QG1 VAL 103 poor 8 77 - 11 - ~9981=2, 10714/2.1=2...(4) HD2 LYS 58 - QG1 VAL 103 lone 8 94 - 8 - HB ILE 28 - QG2 VAL 103 poor 7 56 - 13 - 10714/2.1=2, 3.0/8587=2...(4) HB2 ARG 44 - QG1 VAL 103 lone 6 94 - 7 - 1263/2.1=1 HD3 LYS 31 - QG1 VAL 103 lone 6 91 - 6 - HD2 LYS 31 - QG1 VAL 103 lone 6 91 - 6 - HB2 LEU 55 - QG2 VAL 103 lone 6 64 - 9 - 10714/2.1=1 HG2 ARG 44 - QG1 VAL 103 lone 5 77 - 7 - 10714/2.1=1 HG3 ARG 44 - QG1 VAL 103 lone 5 73 - 7 - HB ILE 11 - QG1 VAL 6 lone 5 58 - 8 - HG LEU 36 - QG1 VAL 103 lone 5 63 - 8 - HB ILE 11 - QG2 VAL 6 lone 4 50 - 8 - HD2 LYS 58 - QG2 VAL 103 lone 4 55 - 7 - HG13 ILE 77 - QG2 VAL 103 lone 4 42 - 9 - ~9981=2, 10714/2.1=2...(4) HB2 ARG 44 - QG2 VAL 103 lone 3 55 - 6 - 1263/2.1=1 HB2 LEU 55 - QG1 VAL 6 lone 3 80 - 4 - HD3 LYS 31 - QG2 VAL 103 lone 3 52 - 6 - HD2 LYS 31 - QG2 VAL 103 lone 3 52 - 6 - HB2 GLN 50 - QG1 VAL 103 lone 3 90 - 3 - HB2 LEU 55 - QG2 VAL 6 lone 3 70 - 4 - HG2 ARG 44 - QG2 VAL 103 lone 3 42 - 6 - 10714/2.1=1 HB2 LEU 70 - QG1 VAL 6 lone 3 80 - 3 - QB ALA 62 - QG1 VAL 103 lone 3 82 - 3 - HG3 ARG 44 - QG2 VAL 103 lone 3 39 - 6 - HB2 ARG 66 - QG1 VAL 6 lone 2 74 - 3 - HB ILE 28 - QG1 VAL 6 lone 2 72 - 3 - HB2 LEU 70 - QG2 VAL 6 lone 2 70 - 3 - HD3 LYS 31 - QG1 VAL 6 lone 2 67 - 3 - HD2 LYS 31 - QG1 VAL 6 lone 2 67 - 3 - HG LEU 36 - QG2 VAL 103 lone 2 33 - 6 - HB2 ARG 66 - QG2 VAL 6 lone 2 65 - 3 - HG13 ILE 67 - QG1 VAL 6 lone 2 80 - 2 - HB ILE 28 - QG2 VAL 6 lone 2 62 - 3 - HD3 LYS 31 - QG2 VAL 6 lone 2 58 - 3 - HD2 LYS 31 - QG2 VAL 6 lone 2 58 - 3 - HB2 GLN 50 - QG1 VAL 6 lone 1 66 - 2 - HG13 ILE 67 - QG2 VAL 6 lone 1 70 - 2 - HB2 GLN 50 - QG2 VAL 103 lone 1 51 - 3 - HB3 PRO 43 - QG1 VAL 103 lone 1 61 - 2 - QB ALA 62 - QG2 VAL 103 lone 1 46 - 3 - HB2 GLN 50 - QG2 VAL 6 lone 1 57 - 2 - HG LEU 36 - QG1 VAL 6 lone 1 44 - 3 - HG13 ILE 77 - QG1 VAL 6 lone 1 55 - 2 - HG LEU 36 - QG2 VAL 6 lone 1 37 - 3 - HB2 ARG 44 - QG1 VAL 6 lone 1 71 - 1 - QB ALA 62 - QG1 VAL 6 lone 1 59 - 1 - HG13 ILE 77 - QG2 VAL 6 lone 1 47 - 2 - HB2 ARG 44 - QG2 VAL 6 lone 1 61 - 1 - QB ALA 62 - QG2 VAL 6 lone 1 51 - 1 - HB3 PRO 43 - QG2 VAL 103 lone 1 32 - 2 - HB3 PRO 43 - QG1 VAL 6 lone 1 42 - 1 - HG2 ARG 44 - QG1 VAL 6 lone 1 55 - 1 - HG3 ARG 44 - QG1 VAL 6 lone 1 52 - 1 - HG2 ARG 44 - QG2 VAL 6 lone 0 47 - 1 - HB3 PRO 43 - QG2 VAL 6 lone 0 36 - 1 - HG3 ARG 44 - QG2 VAL 6 lone 0 44 - 1 - Peak 10719 from cnoeabs.peaks (1.11, 0.90, 21.00 ppm; 3.04 A): 8 out of 22 assignments used, quality = 0.83: HG2 LYS 13 + QG2 VAL 103 OK 33 68 - 49 - 3.9/10230=8, 3.0/10721=4...(26) HG3 LYS 13 + QG2 VAL 103 OK 33 68 - 49 - 3.9/10230=8, 3.0/10721=4...(26) HD3 LYS 98 + QG2 VAL 103 OK 23 100 - 23 - 3.0/10226=6, 2752/2.1=2...(6) HG3 LYS 13 + QG1 VAL 103 OK 15 36 - 42 - 3.9/10230=4, ~8586=4...(23) HG2 LYS 13 + QG1 VAL 103 OK 15 36 - 42 - 3.9/10230=4, ~8586=4...(23) HB2 LYS 98 + QG2 VAL 103 OK 14 71 - 19 - 3.0/10226=6, ~10226=2, ~10716=1 HD3 LYS 98 + QG1 VAL 103 OK 13 64 - 21 - 3.0/10226=3, ~10226=3...(4) HG3 ARG 66 + QG2 VAL 103 OK 10 94 - 11 - 3.8/8419=1, 2.9/10722=1 HB2 LEU 51 - QG2 VAL 103 lone 10 99 - 10 - 1.8/10721=1 HG LEU 51 - QG2 VAL 103 lone 9 100 - 9 - 3.0/10721=1 HB VAL 14 - QG2 VAL 103 lone 9 99 - 9 - 4.0/10221=4, ~8091=2 HB2 LYS 98 - QG1 VAL 103 poor 6 38 - 17 - 3.0/10226=3, ~10226=3 HB2 LEU 51 - QG1 VAL 103 lone 5 61 - 8 - HG LEU 51 - QG1 VAL 103 lone 5 63 - 8 - HG3 ARG 66 - QG1 VAL 103 lone 5 55 - 9 - 3.8/8419=1 HB VAL 14 - QG1 VAL 103 lone 4 61 - 6 - 4.0/8810=2, ~8091=2 QD1 LEU 36 - QG2 VAL 103 lone 2 65 - 3 - QG2 THR 8 - QG2 VAL 103 lone 1 77 - 2 - QD1 LEU 36 - QG1 VAL 103 lone 1 34 - 3 - QG2 THR 5 - QG2 VAL 103 lone 1 92 - 1 - QG2 THR 8 - QG1 VAL 103 lone 1 42 - 1 - QG2 THR 5 - QG1 VAL 103 lone 0 53 - 1 - Peak 10720 from cnoeabs.peaks (1.42, 0.90, 21.00 ppm; 3.88 A): 3 out of 20 assignments used, quality = 0.46: HG LEU 70 + QG2 VAL 103 OK 24 100 - 24 - 11286=5, 2.1/11287=4...(9) HG13 ILE 11 + QG2 VAL 103 OK 17 100 - 18 - ~8055=2, ~10311=2...(7) HG LEU 70 + QG1 VAL 103 OK 13 62 - 21 - 11286/2.1=4, 11286=4...(10) HG LEU 17 - QG2 VAL 103 poor 10 63 - 15 - 3.0/10840=3, ~2897=1...(5) HG13 ILE 11 - QG1 VAL 103 poor 9 64 - 15 - ~8055=2, ~10311=2...(4) HB3 LYS 52 - QG2 VAL 103 lone 6 85 - 7 - 1527/3.9=1 QB ALA 47 - QG2 VAL 103 lone 5 100 - 5 - HG LEU 17 - QG1 VAL 103 poor 4 33 - 13 - 3.0/10840=2, ~10840=2...(6) HG2 LYS 31 - QG2 VAL 103 lone 4 100 - 4 - QB ALA 57 - QG2 VAL 103 lone 3 91 - 4 - HB3 LYS 52 - QG1 VAL 103 lone 3 48 - 6 - 1527/3.9=1 QB ALA 47 - QG1 VAL 103 lone 2 62 - 4 - HB2 LEU 36 - QG2 VAL 103 lone 2 61 - 4 - HG2 LYS 31 - QG1 VAL 103 lone 2 63 - 3 - HB2 LYS 88 - QG2 VAL 103 lone 2 79 - 2 - QB ALA 57 - QG1 VAL 103 lone 2 52 - 3 - HB2 LEU 36 - QG1 VAL 103 lone 1 32 - 3 - HB2 LYS 88 - QG1 VAL 103 lone 1 43 - 2 - QB ALA 3 - QG2 VAL 103 lone 0 68 - 1 - QB ALA 3 - QG1 VAL 103 lone 0 36 - 1 - Peak 10721 from cnoeabs.peaks (1.48, 0.90, 21.00 ppm; 3.78 A): 4 out of 20 assignments used, quality = 0.95: HD2 LYS 13 + QG2 VAL 103 OK 65 100 - 65 - 10713/2.1=10...(25) HD3 LYS 13 + QG2 VAL 103 OK 65 100 - 65 - 10713/2.1=10...(25) HD3 LYS 13 + QG1 VAL 103 OK 37 64 - 58 - 10713/2.1=10, ~10713=7...(24) HD2 LYS 13 + QG1 VAL 103 OK 37 64 - 58 - 10713/2.1=10, ~10713=7...(24) HB3 LEU 51 - QG2 VAL 103 OK 16 99 - 16 - 1.8/10719=2, 10713/2.1=2...(5) HB2 LEU 109 - QG2 VAL 103 OK 12 100 - 12 - 3.0/8587=3, 3010/3.9=2 HB ILE 77 - QG2 VAL 103 lone 9 96 - 9 - ~9981=2, 10713/2.1=2, 2430/3.9=1 HB3 LEU 51 - QG1 VAL 103 poor 8 62 - 13 - 10713/2.1=2, ~10719=1...(4) QB ALA 45 - QG2 VAL 103 lone 7 99 - 7 - 3.6/10221=2, 10713/2.1=2 HB2 LEU 109 - QG1 VAL 103 lone 6 64 - 9 - 3010/3.9=2, 10713/2.1=2...(4) HG3 LYS 58 - QG2 VAL 103 lone 5 99 - 5 - HB2 LEU 36 - QG2 VAL 103 lone 5 94 - 5 - HB ILE 77 - QG1 VAL 103 lone 5 58 - 9 - ~9981=2, 10713/2.1=2, 2430/3.9=1 QB ALA 45 - QG1 VAL 103 lone 3 62 - 5 - 10713/2.1=2 HG3 LYS 58 - QG1 VAL 103 lone 3 61 - 5 - HB2 LEU 36 - QG1 VAL 103 lone 3 55 - 5 - QB ALA 57 - QG2 VAL 103 lone 2 68 - 3 - HG2 PRO 43 - QG2 VAL 103 lone 2 100 - 2 - HG2 PRO 43 - QG1 VAL 103 lone 1 63 - 2 - QB ALA 57 - QG1 VAL 103 lone 1 36 - 3 - Peak 10722 from cnoeabs.peaks (1.61, 0.90, 21.00 ppm; 3.99 A): 4 out of 34 assignments used, quality = 0.93: HB3 LYS 13 + QG2 VAL 103 OK 75 100 - 76 - 3.0/10230=18, ~10228=14...(22) HB3 LYS 13 + QG1 VAL 103 OK 42 62 - 68 - ~10228=14, ~10230=11...(23) HG13 ILE 67 + QG2 VAL 103 OK 30 99 - 30 - 1.8/2119=4, 2.1/2135=4...(11) HB2 LEU 70 + QG2 VAL 103 OK 28 100 - 28 - 2.9/10720=7, 3.1/11287=3...(11) HB2 ARG 66 - QG2 VAL 103 OK 22 94 - 23 - 4.7/10221=4, 3.0/8419=3...(8) HB ILE 11 - QG2 VAL 103 OK 20 87 - 23 - 2.9/10720=5, ~8055=3...(8) HG13 ILE 67 - QG1 VAL 103 OK 16 61 - 26 - 1.8/2119=3, ~2119=3...(11) HB ILE 28 - QG2 VAL 103 OK 15 98 - 16 - 3.0/8587=4, 3.9/10221=2...(5) HB2 LEU 70 - QG1 VAL 103 OK 15 64 - 24 - ~10720=4, 2.9/10720=4...(11) HB2 ARG 66 - QG1 VAL 103 OK 10 55 - 19 - 10714/2.1=2, 3.0/8419=2...(6) HB ILE 11 - QG1 VAL 103 poor 10 49 - 20 - ~10720=3, ~8055=3...(7) HB2 LEU 55 - QG2 VAL 103 lone 9 100 - 9 - 4.6/10221=1, 10714/2.1=1 HB ILE 28 - QG1 VAL 103 poor 7 59 - 12 - ~8587=2, 3.0/8587=2, 10714/2.1=2 HD2 LYS 58 - QG2 VAL 103 lone 7 97 - 7 - HD3 LYS 31 - QG2 VAL 103 lone 7 95 - 7 - 3.0/10720=1 HD2 LYS 31 - QG2 VAL 103 lone 7 95 - 7 - 3.0/10720=1 HG13 ILE 77 - QG2 VAL 103 lone 7 70 - 9 - ~9981=2, 10714/2.1=1 HB2 ARG 44 - QG2 VAL 103 lone 6 97 - 6 - 1263/2.1=1 HB2 LEU 55 - QG1 VAL 103 lone 4 63 - 7 - 10714/2.1=1 HG2 ARG 44 - QG2 VAL 103 lone 4 70 - 6 - HG3 ARG 44 - QG2 VAL 103 lone 4 65 - 6 - HD2 LYS 58 - QG1 VAL 103 lone 3 58 - 6 - HD3 LYS 31 - QG1 VAL 103 lone 3 56 - 6 - HD2 LYS 31 - QG1 VAL 103 lone 3 56 - 6 - HB2 ARG 44 - QG1 VAL 103 lone 3 58 - 5 - 1263/2.1=1 HG13 ILE 77 - QG1 VAL 103 lone 3 37 - 8 - ~9981=2, 10714/2.1=1 HB2 GLN 50 - QG2 VAL 103 lone 3 94 - 3 - QB ALA 62 - QG2 VAL 103 lone 2 75 - 3 - HG2 ARG 44 - QG1 VAL 103 lone 2 37 - 5 - HG3 ARG 44 - QG1 VAL 103 lone 2 34 - 5 - HB3 PRO 43 - QG2 VAL 103 lone 1 70 - 2 - HB2 GLN 50 - QG1 VAL 103 lone 1 55 - 2 - QB ALA 62 - QG1 VAL 103 lone 1 41 - 2 - HB3 PRO 43 - QG1 VAL 103 lone 1 37 - 2 - Peak 10725 from cnoeabs.peaks (2.94, 4.39, 61.97 ppm; 4.60 A): 2 out of 13 assignments used, quality = 0.94: HB3 PHE 104 + HA VAL 103 OK 75 100 - 76 - 4.1/8530=33...(14) HB2 PHE 104 + HA VAL 103 OK 75 99 - 76 - 4.1/8530=33...(14) HB2 ASN 71 - HA VAL 103 OK 21 100 - 20 - 9855/3.2=5, 9855/3.2=4...(7) HB3 ASP 82 - HA VAL 103 OK 11 100 - 11 - 10241/3.6=2, 4.0/10632=2...(4) HD3 ARG 66 - HA VAL 103 poor 8 65 - 12 - ~10714=1, ~9724=1...(5) HB3 ASN 78 - HA VAL 103 poor 8 61 - 12 - 4.1/7114=2, 1.8/2479=2...(5) HE2 LYS 52 - HA VAL 103 lone 6 100 - 6 - ~1571=1, ~1560=1 HB2 TRP 60 - HA VAL 103 lone 4 87 - 4 - 3.9/10729=2 HD2 ARG 44 - HA VAL 103 lone 4 82 - 4 - HD3 ARG 44 - HA VAL 103 lone 4 81 - 4 - HE2 LYS 31 - HA VAL 103 lone 3 100 - 3 - HE3 LYS 31 - HA VAL 103 lone 3 100 - 3 - HB3 HIS 111 - HA VAL 103 lone 1 100 - 1 - Peak 10728 from cnoeabs.peaks (7.91, 4.39, 61.97 ppm; 5.03 A): 0 out of 2 assignments used, low quality = 0.40: HE21 GLN 96 - HA VAL 103 OK 40 99 - 40 - 1.7/11264=23, ~10222=11...(6) H VAL 76 - HA VAL 103 poor 9 68 - 13 - 4.6/2895=3, 7082/3.0=2...(5) Peak 10729 from cnoeabs.peaks (7.17, 4.39, 61.97 ppm; 4.84 A): 1 out of 5 assignments used, quality = 0.62: QD PHE 104 + HA VAL 103 OK 62 100 - 62 - 4.5/8530=33...(12) HE21 GLN 27 - HA VAL 103 lone 5 100 - 5 - 10236/3.6=3 HD1 TRP 60 - HA VAL 103 lone 5 92 - 5 - 10236/3.6=2 HD21 ASN 85 - HA VAL 103 lone 5 68 - 7 - 10014=1, 10236/3.6=1 HD1 TRP 16 - HA VAL 103 lone 3 91 - 4 - 10236/3.6=2 Peak 10730 from cnoeabs.peaks (5.24, 3.81, 64.55 ppm; 4.26 A): 4 out of 4 assignments used, quality = 0.87: HA PHE 104 + HB3 SER 105 OK 57 100 - 57 - 7292/3.9=26...(9) HA PHE 104 + HB2 SER 105 OK 57 100 - 57 - 7292/3.9=26...(9) HA THR 33 + HB3 SER 105 OK 15 99 - 14 - 10731/3.0=6, 7292/3.9=4...(4) HA THR 33 + HB2 SER 105 OK 15 99 - 14 - 10731/3.0=6, 7292/3.9=4...(4) Peak 10731 from cnoeabs.peaks (5.24, 4.67, 57.38 ppm; 4.39 A): 2 out of 2 assignments used, quality = 0.66: HA PHE 104 + HA SER 105 OK 60 99 - 62 - 7292/3.0=33...(8) HA THR 33 + HA SER 105 OK 15 98 - 15 - 7292/3.0=6, 10730/3.0=3 Peak 10734 from cnoeabs.peaks (0.84, 2.78, 38.41 ppm; 4.48 A): 7 out of 14 assignments used, quality = 0.77: HB2 LYS 84 + HB2 ASN 108 OK 34 100 - 34 - 10736/3.0=5, 3.0/3214=4...(18) QD1 LEU 109 + HB2 ASN 108 OK 30 100 - 31 - 10741/3.5=11...(5) QD2 LEU 17 + HB2 ASN 108 OK 14 100 - 14 - 10736/3.0=3, ~10736=2...(5) QD1 LEU 17 + HB2 ASN 108 OK 14 99 - 14 - 10736/3.0=3, ~10736=2...(4) QD1 LEU 12 + HB2 ASN 108 OK 12 100 - 12 - 10736/3.0=4, 7353/4.2=2...(4) QG1 VAL 6 + HB2 ASN 108 OK 12 100 - 12 - 10736/3.0=4, ~8670=3...(4) QG2 VAL 6 + HB2 ASN 108 OK 12 100 - 12 - 10736/3.0=4, ~8670=3...(4) QG2 VAL 25 - HB2 ASN 108 lone 6 100 - 6 - 10736/3.0=2, ~8154=1 QG2 ILE 11 - HB2 ASN 108 lone 5 100 - 5 - 10736/3.0=1, 7353/4.2=1 QD1 LEU 51 - HB2 ASN 108 lone 5 98 - 5 - 1489/4.2=2, 10736/3.0=1 QG2 VAL 102 - HB2 ASN 108 lone 5 100 - 5 - 10736/3.0=1, 7353/4.2=1 HG LEU 15 - HB2 ASN 108 lone 4 100 - 4 - HD2 LYS 98 - HB2 ASN 108 lone 2 90 - 3 - QG1 VAL 103 - HB2 ASN 108 lone 2 84 - 3 - Peak 10735 from cnoeabs.peaks (0.84, 2.83, 38.41 ppm; 4.38 A): 7 out of 16 assignments used, quality = 0.75: QD1 LEU 109 + HB3 ASN 108 OK 33 100 - 34 - 10741/3.5=10...(6) HB2 LYS 84 + HB3 ASN 108 OK 30 100 - 31 - 10736/3.0=5, 4.0/2992=3...(16) QG2 VAL 6 + HB3 ASN 108 OK 12 100 - 12 - 10736/3.0=4, ~8670=3...(4) QG1 VAL 6 + HB3 ASN 108 OK 12 100 - 12 - 10736/3.0=4, ~8670=3...(4) QD1 LEU 17 + HB3 ASN 108 OK 12 100 - 12 - 10736/3.0=3, ~10736=2 QD1 LEU 12 + HB3 ASN 108 OK 12 99 - 12 - 10736/3.0=4, 7353/4.2=2...(4) QD2 LEU 17 + HB3 ASN 108 OK 12 100 - 11 - 10736/3.0=3, ~10736=2 QG2 VAL 25 - HB3 ASN 108 lone 7 99 - 7 - 10736/3.0=2, 2.1/8154=2 QG2 ILE 11 - HB3 ASN 108 lone 6 97 - 6 - 10736/3.0=1, 7353/4.2=1 QG2 VAL 102 - HB3 ASN 108 lone 4 100 - 4 - 10736/3.0=1, 7353/4.2=1 HG LEU 15 - HB3 ASN 108 lone 4 100 - 4 - QD1 LEU 51 - HB3 ASN 108 lone 4 92 - 4 - 1489/4.2=2, 10736/3.0=1 HD2 LYS 98 - HB3 ASN 108 lone 2 77 - 2 - QG1 VAL 103 - HB3 ASN 108 lone 2 70 - 2 - QG2 ILE 23 - HB3 ASN 108 lone 1 70 - 2 - QD1 ILE 67 - HB3 ASN 108 lone 1 65 - 2 - Peak 10736 from cnoeabs.peaks (0.84, 4.69, 53.02 ppm; 3.88 A): 7 out of 16 assignments used, quality = 0.70: QD1 LEU 109 + HA ASN 108 OK 22 100 - 22 - 10741/4.5=7, 10740/4.5=5...(5) HB2 LYS 84 + HA ASN 108 OK 18 100 - 18 - 10734/3.0=5, 10735/3.0=5...(6) QG2 VAL 6 + HA ASN 108 OK 16 100 - 16 - 3.2/8670=4, 4.0/2980=3...(8) QG1 VAL 6 + HA ASN 108 OK 16 100 - 16 - 3.2/8670=4, 4.0/2980=3...(8) QD1 LEU 12 + HA ASN 108 OK 14 100 - 13 - 10735/3.0=2, 10734/3.0=2...(7) QD2 LEU 17 + HA ASN 108 OK 12 100 - 12 - 10734/3.0=2, 10735/3.0=2...(5) QD1 LEU 17 + HA ASN 108 OK 12 100 - 12 - 10734/3.0=2, 10735/3.0=2...(5) QG2 VAL 25 - HA ASN 108 lone 7 100 - 7 - 10735/3.0=1, 2.1/8962=1 QG2 ILE 11 - HA ASN 108 lone 5 99 - 5 - 7353/3.6=1 QG2 VAL 102 - HA ASN 108 lone 4 100 - 4 - QD1 LEU 51 - HA ASN 108 lone 4 96 - 4 - 1489/3.6=1 HG LEU 15 - HA ASN 108 lone 3 100 - 3 - HD2 LYS 98 - HA ASN 108 lone 2 84 - 2 - QG1 VAL 103 - HA ASN 108 lone 2 77 - 2 - QG2 ILE 23 - HA ASN 108 lone 1 61 - 1 - QD1 ILE 67 - HA ASN 108 lone 1 57 - 1 - Peak 10737 from cnoeabs.peaks (0.84, 3.87, 63.52 ppm; 4.06 A): 0 out of 48 assignments used, low quality = 0.00: HB2 LYS 84 - HB3 SER 107 lone 5 59 - 9 - 1.8/11178=2, 11179=2...(5) HB2 LYS 84 - HB2 SER 107 lone 4 51 - 9 - 1.8/11178=2, 11179/1.8=2...(5) HB2 LYS 84 - HB3 SER 4 lone 3 100 - 3 - 1.8/11178=1 QD2 LEU 17 - HB3 SER 4 lone 2 100 - 2 - QD1 LEU 17 - HB3 SER 4 lone 2 100 - 2 - QG2 ILE 11 - HB3 SER 4 lone 2 97 - 2 - QG2 VAL 102 - HB3 SER 4 lone 1 100 - 1 - QD1 LEU 12 - HB3 SER 4 lone 1 99 - 1 - QG1 VAL 6 - HB3 SER 4 lone 1 100 - 1 - QG2 VAL 6 - HB3 SER 4 lone 1 100 - 1 - QD2 LEU 17 - HB3 SER 107 lone 1 58 - 2 - QD1 LEU 17 - HB3 SER 107 lone 1 59 - 2 - QG2 VAL 25 - HB3 SER 4 lone 1 99 - 1 - QD1 LEU 12 - HB3 SER 107 lone 1 57 - 2 - HG LEU 15 - HB3 SER 4 lone 1 100 - 1 - QD1 LEU 109 - HB3 SER 4 lone 1 100 - 1 - QG2 ILE 11 - HB3 SER 107 lone 1 54 - 2 - QD2 LEU 17 - HB2 SER 107 lone 1 50 - 2 - QD1 LEU 17 - HB2 SER 107 lone 1 51 - 2 - QD1 LEU 51 - HB3 SER 4 lone 1 92 - 1 - QG2 VAL 25 - HB3 SER 107 lone 1 56 - 2 - QG2 VAL 102 - HB3 SER 107 lone 1 59 - 2 - QG2 VAL 6 - HB3 SER 107 lone 1 59 - 2 - QG1 VAL 6 - HB3 SER 107 lone 1 58 - 2 - QD1 LEU 12 - HB2 SER 107 lone 1 49 - 2 - QD1 ILE 67 - HB3 SER 4 lone 1 65 - 1 - QG2 VAL 25 - HB2 SER 107 lone 1 48 - 2 - QG2 ILE 11 - HB2 SER 107 lone 1 46 - 2 - HG LEU 15 - HB3 SER 107 lone 1 59 - 1 - HG LEU 15 - HB2 SER 107 lone 1 50 - 2 - QD1 LEU 109 - HB3 SER 107 lone 1 59 - 1 - HD2 LYS 98 - HB3 SER 4 lone 1 77 - 1 - QD1 LEU 51 - HB3 SER 107 lone 1 49 - 1 - QG2 VAL 6 - HB2 SER 107 lone 1 51 - 1 - QG1 VAL 6 - HB2 SER 107 lone 1 50 - 1 - QG2 VAL 102 - HB2 SER 107 lone 1 50 - 1 - QG2 ILE 23 - HB3 SER 4 lone 1 70 - 1 - QG1 VAL 103 - HB3 SER 4 lone 1 70 - 1 - HD2 LYS 98 - HB2 SER 107 lone 1 33 - 2 - QD1 LEU 109 - HB2 SER 107 lone 1 50 - 1 - HD2 LYS 98 - HB3 SER 107 lone 1 39 - 1 - QD1 LEU 51 - HB2 SER 107 lone 1 42 - 1 - QD1 ILE 67 - HB3 SER 107 lone 0 32 - 1 - QG2 ILE 23 - HB3 SER 107 lone 0 34 - 1 - QG1 VAL 103 - HB3 SER 107 lone 0 34 - 1 - QD1 ILE 67 - HB2 SER 107 lone 0 27 - 1 - QG2 ILE 23 - HB2 SER 107 lone 0 29 - 1 - QG1 VAL 103 - HB2 SER 107 lone 0 29 - 1 - Peak 10738 from cnoeabs.peaks (0.83, 4.49, 57.97 ppm; 3.73 A): 0 out of 68 assignments used, low quality = 0.29: QG2 ILE 11 - HA SER 9 OK 29 80 - 36 - 8737/3.6=6, 8735/2.9=6...(16) QG2 VAL 6 - HA SER 9 poor 9 89 - 10 - 8673/10280=2, ~6061=1...(5) QD1 ILE 67 - HA SER 9 poor 9 60 - 15 - 9750/3.0=2, 9750/3.0=2...(4) QG1 VAL 6 - HA SER 9 poor 9 87 - 10 - 8673/10280=2, ~6061=1...(5) HG LEU 15 - HA TYR 39 poor 8 41 - 20 - ~9201=6, ~9202=5...(6) HB2 LYS 84 - HA SER 107 lone 6 98 - 6 - 10737/3.0=2, 10737/3.0=2 QD1 LEU 51 - HA TYR 39 poor 3 32 - 10 - 9210/3.6=2, 1482/3.0=1...(4) QG2 VAL 25 - HA SER 9 lone 3 84 - 4 - QD2 LEU 17 - HA SER 107 lone 3 97 - 3 - QD2 LEU 17 - HA SER 9 lone 3 87 - 3 - 4.8/8841=1 QD2 LEU 17 - HA SER 4 lone 3 99 - 3 - HB2 LYS 84 - HA SER 4 lone 3 100 - 3 - 10737/3.0=1 QG2 VAL 102 - HA SER 9 lone 3 88 - 3 - QD1 LEU 17 - HA SER 107 lone 3 99 - 3 - QG2 ILE 11 - HA SER 107 lone 3 91 - 3 - QD1 LEU 17 - HA SER 4 lone 3 100 - 3 - QD1 LEU 17 - HA SER 9 lone 2 89 - 3 - 4.8/8841=1 QG2 VAL 102 - HA TYR 39 lone 2 42 - 6 - 10735/3.7=1 QG2 ILE 23 - HA SER 9 lone 2 63 - 4 - QG2 ILE 11 - HA SER 4 lone 2 94 - 2 - QG2 VAL 25 - HA TYR 39 lone 2 38 - 6 - 9210/3.6=1, 8149/8146=1 QD1 LEU 51 - HA SER 9 lone 2 72 - 3 - QD2 LEU 17 - HA TYR 39 lone 2 40 - 5 - 9210/3.6=1 QG2 VAL 25 - HA SER 107 lone 2 95 - 2 - HG2 LYS 52 - HA SER 9 lone 2 46 - 4 - QD1 LEU 12 - HA SER 107 lone 2 95 - 2 - QG2 VAL 6 - HA SER 107 lone 2 98 - 2 - QG2 VAL 6 - HA SER 4 lone 2 100 - 2 - QG1 VAL 6 - HA SER 4 lone 2 99 - 2 - QG1 VAL 6 - HA SER 107 lone 2 97 - 2 - HG LEU 15 - HA SER 9 lone 2 88 - 2 - QD1 LEU 12 - HA SER 9 lone 2 84 - 2 - QG2 ILE 23 - HA TYR 39 lone 2 27 - 6 - 4.0/8924=3, 10735/3.7=2 QG2 VAL 102 - HA SER 107 lone 2 98 - 2 - QD1 LEU 12 - HA TYR 39 lone 2 39 - 4 - HG LEU 15 - HA SER 107 lone 2 98 - 2 - QG2 VAL 102 - HA SER 4 lone 2 100 - 2 - QD1 LEU 17 - HA TYR 39 lone 2 42 - 4 - 9210/3.6=1 QG2 ILE 11 - HA TYR 39 lone 2 36 - 4 - 9210/3.6=1 QG2 VAL 25 - HA SER 4 lone 1 97 - 1 - QD1 LEU 12 - HA SER 4 lone 1 98 - 1 - HG LEU 15 - HA SER 4 lone 1 99 - 1 - QD1 LEU 109 - HA SER 9 lone 1 88 - 1 - QD1 LEU 109 - HA SER 107 lone 1 98 - 1 - QD1 ILE 67 - HA SER 4 lone 1 73 - 2 - HB2 LYS 84 - HA SER 9 lone 1 89 - 1 - QD1 LEU 109 - HA SER 4 lone 1 99 - 1 - QD1 LEU 51 - HA SER 107 lone 1 84 - 1 - QD1 LEU 51 - HA SER 4 lone 1 87 - 1 - HD2 LYS 98 - HA SER 9 lone 1 56 - 2 - HD2 LYS 98 - HA SER 107 lone 1 67 - 2 - QD1 ILE 67 - HA SER 107 lone 1 70 - 1 - QG1 VAL 103 - HA SER 9 lone 1 49 - 2 - QG2 ILE 23 - HA SER 4 lone 1 77 - 1 - QD1 LEU 109 - HA TYR 39 lone 1 41 - 2 - QG2 ILE 23 - HA SER 107 lone 1 74 - 1 - HB2 LYS 84 - HA TYR 39 lone 1 42 - 2 - HD2 LYS 98 - HA TYR 39 lone 1 24 - 3 - QD1 ILE 67 - HA TYR 39 lone 1 25 - 3 - HD2 LYS 98 - HA SER 4 lone 1 70 - 1 - QG1 VAL 103 - HA SER 4 lone 1 61 - 1 - QG2 VAL 6 - HA TYR 39 lone 1 42 - 1 - QG1 VAL 6 - HA TYR 39 lone 1 40 - 1 - QG1 VAL 103 - HA SER 107 lone 1 59 - 1 - HG2 LYS 52 - HA SER 4 lone 1 57 - 1 - HG2 LYS 52 - HA SER 107 lone 0 55 - 1 - QG1 VAL 103 - HA TYR 39 lone 0 20 - 1 - HG2 LYS 52 - HA TYR 39 lone 0 19 - 1 - Peak 10739 from cnoeabs.peaks (7.64, 0.75, 23.00 ppm; 4.24 A): 3 out of 7 assignments used, quality = 0.55: H LYS 84 + QD2 LEU 109 OK 33 92 - 36 - 10740/2.1=12...(13) HD21 ASN 108 + QD2 LEU 109 OK 24 100 - 25 - 10740/2.1=11, ~10741=9...(4) H GLU 54 + QD2 LEU 109 OK 11 100 - 11 - 10740/2.1=6, 6678/4.7=1 HD21 ASN 20 - QD2 LEU 109 lone 5 100 - 5 - 10740/2.1=3 HE21 GLN 19 - QD2 LEU 109 lone 5 100 - 5 - 10740/2.1=3, ~10741=2 H GLU 94 - QD2 LEU 109 lone 3 99 - 3 - 10740/2.1=1 HE22 GLN 96 - QD2 LEU 109 lone 3 100 - 3 - 10740/2.1=1 Peak 10740 from cnoeabs.peaks (7.64, 0.84, 24.66 ppm; 4.26 A): 3 out of 8 assignments used, quality = 0.63: H LYS 84 + QD1 LEU 109 OK 34 95 - 36 - 10739/2.1=14, 2.9/3207=4...(12) HD21 ASN 108 + QD1 LEU 109 OK 33 100 - 34 - 1.7/10741=13...(5) H GLU 54 + QD1 LEU 109 OK 16 100 - 16 - 10739/2.1=5, 4.6/3042=1...(4) HD21 ASN 20 - QD1 LEU 109 lone 8 100 - 8 - 10739/2.1=2, 3.5/8595=1 HE21 GLN 19 - QD1 LEU 109 lone 8 99 - 8 - 1.7/10741=2, 10739/2.1=2 H GLU 94 - QD1 LEU 109 lone 4 100 - 4 - 10739/2.1=1 HE22 GLN 96 - QD1 LEU 109 lone 3 100 - 3 - 10739/2.1=1 HE3 TRP 16 - QD1 LEU 109 lone 1 59 - 2 - Peak 10741 from cnoeabs.peaks (6.97, 0.84, 24.66 ppm; 4.85 A): 0 out of 9 assignments used, low quality = 0.42: HD22 ASN 108 - QD1 LEU 109 OK 35 96 - 37 - 1.7/10740=14, ~10739=9...(6) HE21 GLN 72 - QD1 LEU 109 OK 11 98 - 11 - 3.5/9868=1, 9885/2.1=1...(4) H ALA 57 - QD1 LEU 109 lone 10 99 - 10 - 9538/3.1=1, 9538/2.1=1 HE22 GLN 19 - QD1 LEU 109 lone 6 70 - 9 - 1.7/10740=3, ~10739=2 HD2 HIS 7 - QD1 LEU 109 lone 6 97 - 6 - 8683=1 H ILE 61 - QD1 LEU 109 lone 5 100 - 5 - QE PHE 41 - QD1 LEU 109 lone 5 100 - 5 - 10407=1 HZ3 TRP 48 - QD1 LEU 109 lone 3 75 - 4 - HZ PHE 99 - QD1 LEU 109 lone 2 61 - 4 - Peak 10752 from cnoeabs.peaks (6.90, 4.11, 53.53 ppm; 4.95 A): 4 out of 8 assignments used, quality = 0.66: H TRP 60 + HA LYS 58 OK 42 85 - 49 - 7.3/10754=12, 4.6/9562=8...(14) H ASP 65 + HA LYS 58 OK 22 88 - 26 - 8413/3.0=4, ~10466=3...(9) QD PHE 41 + HA LYS 58 OK 16 100 - 16 - 5569/6.1=3, 9582/10754=1...(8) HH2 TRP 80 + HA LYS 58 OK 11 81 - 13 - 2.4/9568=2, 9582/10754=2...(4) H LEU 17 - HA LYS 58 lone 5 94 - 6 - 5.2/1756=1 HZ PHE 99 - HA LYS 58 lone 4 81 - 5 - HZ3 TRP 48 - HA LYS 58 lone 1 68 - 2 - HE22 GLN 19 - HA LYS 58 lone 1 73 - 2 - Peak 10753 from cnoeabs.peaks (6.87, 1.55, 29.76 ppm; 5.87 A): 8 out of 20 assignments used, quality = 0.92: H TRP 60 + HB3 LYS 58 OK 48 99 - 49 - 7.3/10756=12, 4.6/9618=9...(13) H ASP 65 + HB2 ARG 66 OK 34 62 - 55 - 6854/3.9=29, 6870/4.7=15...(8) H ASP 65 + HB3 LYS 58 OK 32 99 - 33 - 8413/1.8=5, 10752/3.0=5...(14) HH2 TRP 80 + HB3 LYS 84 OK 22 49 - 46 - 10906/5.0=18...(5) H TRP 60 + HB2 ARG 66 OK 21 63 - 34 - 6854/3.9=11, 6870/4.7=8...(7) HH2 TRP 80 + HB3 LYS 58 OK 20 100 - 20 - 10908/3.0=4, 10752/3.0=2...(5) QD PHE 41 + HB3 LYS 58 OK 18 77 - 23 - 5569/4.8=4, 10752/3.0=3...(10) HH2 TRP 80 + HB2 ARG 66 OK 17 64 - 27 - 11244/2.9=7, 10907/3.4=5...(8) HH2 TRP 80 - HG13 ILE 77 poor 8 63 - 12 - ~9967=3, 10908/3.0=3, 7.9/9997=2 HZ PHE 104 - HG13 ILE 77 poor 7 59 - 12 - ~9969=2, ~10510=2...(6) HZ PHE 104 - HB2 ARG 66 poor 6 60 - 10 - 6870/4.7=2, 6854/3.9=1, ~10873=1 HZ PHE 104 - HB3 LYS 58 lone 6 98 - 6 - 10859/4.8=1 QD PHE 41 - HB2 ARG 66 poor 5 42 - 13 - 6854/3.9=3, 6870/4.7=2...(4) H TRP 60 - HG13 ILE 77 lone 5 62 - 8 - 7.3/10756=1, 4.6/9618=1 H ASP 65 - HB3 LYS 84 lone 5 47 - 10 - 10665/3.0=2, 10665/3.8=1...(4) H ASP 65 - HG13 ILE 77 lone 5 61 - 7 - HZ PHE 104 - HB3 LYS 84 lone 4 45 - 10 - 10924/4.0=2, 10861/1.8=1 H TRP 60 - HB3 LYS 84 lone 4 48 - 8 - QD PHE 41 - HB3 LYS 84 lone 3 32 - 8 - 10665/3.0=2, 10665/3.8=1 QD PHE 41 - HG13 ILE 77 lone 1 42 - 4 - Peak 10754 from cnoeabs.peaks (10.43, 4.11, 53.53 ppm; 5.83 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 60 + HA LYS 58 OK 97 100 - 97 - 9585=36, 10755/3.0=34...(23) Peak 10755 from cnoeabs.peaks (10.44, 0.35, 29.76 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 60 + HB2 LYS 58 OK 97 100 - 97 - 10754/3.0=37...(22) Peak 10756 from cnoeabs.peaks (10.44, 1.55, 29.76 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.97: HE1 TRP 60 + HB3 LYS 58 OK 97 100 - 97 - 10755/1.8=42...(21) HE1 TRP 60 - HB2 ARG 66 OK 26 64 - 40 - 9597/2.9=5, 9598/2.9=5...(15) HE1 TRP 60 - HG13 ILE 77 poor 10 64 - 15 - 9595/3.0=1, 2.6/10778=1...(4) HE1 TRP 60 - HB3 LYS 84 poor 7 49 - 14 - 9596/3.0=2, 9596/3.8=2...(6) Peak 10757 from cnoeabs.peaks (10.45, 1.62, 28.83 ppm; 4.86 A): 3 out of 5 assignments used, quality = 0.95: HE1 TRP 60 + HD2 LYS 58 OK 90 95 - 95 - 10758/1.8=33...(27) HE1 TRP 60 + HD3 LYS 31 OK 32 91 - 36 - 9596/3.0=5, 2.8/9588=4...(12) HE1 TRP 60 + HD2 LYS 31 OK 32 91 - 36 - 9596/3.0=5, 2.8/9588=4...(12) HE1 TRP 60 - HG13 ILE 67 OK 22 76 - 30 - 9599/2.1=5, 9593/4.0=4...(10) HE1 TRP 60 - HB2 GLN 50 lone 8 90 - 8 - Peak 10758 from cnoeabs.peaks (10.44, 1.36, 28.83 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 60 + HD3 LYS 58 OK 98 100 - 98 - 10755/3.6=27...(31) Peak 10759 from cnoeabs.peaks (10.44, 2.86, 42.32 ppm; 5.52 A): 1 out of 3 assignments used, quality = 0.97: HE1 TRP 60 + HE2 LYS 58 OK 97 100 - 97 - 10758/3.0=36, 9592=24...(25) HE1 TRP 60 - HE2 LYS 88 OK 21 61 - 35 - 9592=8, 9592/1.8=7...(13) HE1 TRP 60 - HE3 LYS 88 OK 20 57 - 34 - 9592=8, 9592/1.8=7...(13) Peak 10760 from cnoeabs.peaks (0.05, 4.11, 53.53 ppm; 5.10 A): 2 out of 2 assignments used, quality = 0.99: HG12 ILE 61 + HA LYS 58 OK 94 98 - 96 - 2.1/9632=27, ~9545=21...(35) HG13 ILE 61 + HA LYS 58 OK 91 95 - 96 - 2.1/9632=27, ~9545=21...(35) Peak 10762 from cnoeabs.peaks (0.03, 1.62, 28.83 ppm; 4.37 A): 2 out of 10 assignments used, quality = 0.99: HG13 ILE 61 + HD2 LYS 58 OK 93 100 - 93 - ~9551=20, 10763/1.8=17...(33) HG12 ILE 61 + HD2 LYS 58 OK 92 99 - 93 - ~9551=20, 10763/1.8=18...(33) HG13 ILE 61 - HG13 ILE 67 OK 23 84 - 28 - 2.1/9396=4, ~8374=3...(13) HG12 ILE 61 - HG13 ILE 67 OK 23 82 - 28 - 2.1/9396=4, ~8374=3...(13) HG13 ILE 61 - HD3 LYS 31 OK 11 97 - 12 - 2.1/9396=3, ~9396=2, ~8375=2 HG13 ILE 61 - HD2 LYS 31 OK 11 97 - 12 - 2.1/9396=3, ~9396=2, ~8375=2 HG12 ILE 61 - HD3 LYS 31 OK 11 96 - 12 - 2.1/9396=3, ~9396=2, ~8375=2 HG12 ILE 61 - HD2 LYS 31 OK 11 96 - 12 - 2.1/9396=3, ~9396=2, ~8375=2 HG13 ILE 61 - HB2 GLN 50 lone 8 97 - 8 - 2.1/9396=2, ~8380=2 HG12 ILE 61 - HB2 GLN 50 lone 8 95 - 8 - 2.1/9396=2, ~8380=2 Peak 10763 from cnoeabs.peaks (0.04, 1.36, 28.83 ppm; 4.42 A): 2 out of 2 assignments used, quality = 0.99: HG12 ILE 61 + HD3 LYS 58 OK 91 100 - 91 - 2.1/8375=20, ~9549=14...(33) HG13 ILE 61 + HD3 LYS 58 OK 90 99 - 91 - 2.1/8375=20, ~9549=14...(33) Peak 10764 from cnoeabs.peaks (0.03, 1.28, 23.86 ppm; 5.73 A): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 61 + HG2 LYS 58 OK 99 99 - 100 - 2.1/9549=34, ~9551=24...(45) HG12 ILE 61 + HG2 LYS 58 OK 98 98 - 100 - 2.1/9549=34, ~9551=24...(45) Peak 10765 from cnoeabs.peaks (0.02, 1.55, 29.76 ppm; 5.09 A): 4 out of 8 assignments used, quality = 1.00: HG13 ILE 61 + HB3 LYS 58 OK 96 98 - 98 - ~9547=24, 2.1/9548=21...(36) HG12 ILE 61 + HB3 LYS 58 OK 94 96 - 98 - ~9547=24, 2.1/9548=21...(36) HG13 ILE 61 + HB2 ARG 66 OK 51 60 - 84 - ~9624=14, ~8370=10...(31) HG12 ILE 61 + HB2 ARG 66 OK 48 57 - 84 - ~9624=14, ~8370=10...(31) HG13 ILE 61 - HG13 ILE 77 poor 8 60 - 14 - 2.1/9548=2, ~9976=1...(5) HG12 ILE 61 - HG13 ILE 77 poor 8 57 - 14 - 2.1/9548=2, ~9976=1...(5) HG13 ILE 61 - HB3 LYS 84 lone 2 46 - 4 - HG12 ILE 61 - HB3 LYS 84 lone 2 44 - 4 - Peak 10766 from cnoeabs.peaks (1.57, 0.03, 25.69 ppm; 5.69 A): 10 out of 28 assignments used, quality = 1.00: QB ALA 62 + HG13 ILE 61 OK 96 100 - 96 - 8389/3.8=35, 8393/3.2=27...(16) QB ALA 62 + HG12 ILE 61 OK 96 100 - 96 - 8389/3.8=35, 8393/3.2=27...(16) HB3 LYS 58 + HG13 ILE 61 OK 94 95 - 99 - ~9547=28, ~9549=23...(36) HB3 LYS 58 + HG12 ILE 61 OK 94 94 - 99 - ~9547=28, ~9549=23...(36) HG LEU 36 + HG13 ILE 61 OK 88 100 - 88 - ~8249=33, ~8251=32...(21) HG LEU 36 + HG12 ILE 61 OK 88 100 - 88 - ~8249=33, ~8251=32...(21) HB2 ARG 66 + HG13 ILE 61 OK 84 93 - 91 - ~9624=18, ~8370=12...(32) HB2 ARG 66 + HG12 ILE 61 OK 84 93 - 91 - ~9624=18, ~8370=12...(32) HB2 LEU 55 + HG13 ILE 61 OK 64 70 - 93 - ~8351=24, 3.1/11009=17...(29) HB2 LEU 55 + HG12 ILE 61 OK 64 69 - 93 - ~8351=24, 3.1/11009=17...(29) HG13 ILE 67 - HG13 ILE 61 OK 32 81 - 40 - ~8374=4, ~9616=4...(20) HG13 ILE 67 - HG12 ILE 61 OK 32 80 - 40 - ~8374=4, ~9616=4...(20) HB3 LEU 83 - HG13 ILE 61 OK 26 98 - 26 - ~8380=4, ~9625=3...(12) HB3 LEU 83 - HG12 ILE 61 OK 26 97 - 26 - ~8380=4, ~9625=3...(12) HB3 LYS 13 - HG13 ILE 61 OK 20 77 - 26 - ~10768=5, ~8376=3...(10) HB3 LYS 13 - HG12 ILE 61 OK 20 77 - 26 - ~10768=5, ~8376=3...(10) HG13 ILE 77 - HG13 ILE 61 OK 18 100 - 18 - 9548/2.1=2, ~9976=2...(10) HG13 ILE 77 - HG12 ILE 61 OK 18 100 - 18 - 9548/2.1=2, ~9976=2...(10) HG3 ARG 44 - HG13 ILE 61 OK 11 100 - 11 - 9618/4.6=1 HG3 ARG 44 - HG12 ILE 61 OK 11 100 - 11 - 9618/4.6=1 HG2 ARG 44 - HG13 ILE 61 OK 11 100 - 11 - 9618/4.6=1 HG2 ARG 44 - HG12 ILE 61 OK 11 100 - 11 - 9618/4.6=1 HB3 LEU 109 - HG13 ILE 61 OK 10 96 - 10 - ~9622=1 HB3 LEU 109 - HG12 ILE 61 OK 10 96 - 10 - ~9622=1 HB2 LEU 70 - HG13 ILE 61 poor 10 65 - 15 - ~9511=3, 3.1/11009=2...(5) HB2 LEU 70 - HG12 ILE 61 poor 10 65 - 15 - ~9511=3, 3.1/11009=2...(5) HG LEU 109 - HG13 ILE 61 lone 6 68 - 9 - HG LEU 109 - HG12 ILE 61 lone 6 67 - 9 - Peak 10767 from cnoeabs.peaks (1.33, 0.03, 25.69 ppm; 5.69 A): 4 out of 14 assignments used, quality = 0.98: HD3 LYS 58 + HG13 ILE 61 OK 74 75 - 98 - 9551/2.1=25, ~9549=23...(34) HD3 LYS 58 + HG12 ILE 61 OK 73 75 - 98 - 9551/2.1=25, ~9549=23...(33) HG2 ARG 66 + HG13 ILE 61 OK 49 59 - 83 - 10768/2.1=13, ~9623=10...(27) HG2 ARG 66 + HG12 ILE 61 OK 49 59 - 83 - 10768/2.1=13, ~9623=10...(27) HB2 LYS 13 - HG13 ILE 61 OK 19 90 - 21 - 10768/2.1=6, ~8376=3...(7) HB2 LYS 13 - HG12 ILE 61 OK 19 89 - 21 - 10768/2.1=6, ~8376=3...(7) HB3 LYS 98 - HG13 ILE 61 OK 18 92 - 19 - 10768/2.1=4, ~8376=3...(6) HB3 LYS 98 - HG12 ILE 61 OK 18 91 - 19 - 10768/2.1=4, ~8376=3...(6) HG LEU 83 - HG13 ILE 61 OK 14 91 - 15 - 10768/2.1=3, ~8377=1 HG LEU 83 - HG12 ILE 61 OK 14 90 - 15 - 10768/2.1=3, ~8377=1 HG3 LYS 88 - HG13 ILE 61 lone 9 99 - 9 - 10768/2.1=2, ~8150=2...(4) HG3 LYS 88 - HG12 ILE 61 lone 9 99 - 9 - 10768/2.1=2, ~8150=2...(4) QB ALA 93 - HG13 ILE 61 lone 4 94 - 4 - QB ALA 93 - HG12 ILE 61 lone 4 94 - 4 - Peak 10768 from cnoeabs.peaks (1.33, 0.10, 14.62 ppm; 3.62 A): 4 out of 7 assignments used, quality = 0.80: HD3 LYS 58 + QD1 ILE 61 OK 58 68 - 86 - 9551=19, 3.0/9549=15...(34) HG2 ARG 66 + QD1 ILE 61 OK 36 68 - 53 - 1.8/8376=9, 9711/3.3=5...(24) HB2 LYS 13 + QD1 ILE 61 OK 16 94 - 17 - 3.0/8376=3, 3.0/8376=3...(5) HB3 LYS 98 + QD1 ILE 61 OK 12 96 - 12 - 1.8/8376=3, ~8369=1...(4) HG LEU 83 - QD1 ILE 61 poor 9 85 - 11 - 3.7/8380=2, 3.0/8377=1 HG3 LYS 88 - QD1 ILE 61 lone 5 100 - 5 - QB ALA 93 - QD1 ILE 61 lone 2 97 - 2 - Peak 10770 from cnoeabs.peaks (5.37, 0.80, 17.01 ppm; 3.90 A): 3 out of 6 assignments used, quality = 0.73: HA VAL 14 + QG2 ILE 23 OK 56 100 - 56 - 10317/4.4=11, ~8084=11...(15) HA VAL 14 + QG2 ILE 28 OK 28 91 - 31 - 3.2/8140=2, 10848/4.0=2...(18) HG1 THR 37 + QG2 ILE 23 OK 14 100 - 14 - 10317/4.4=7, 3.0/8257=2 HG1 THR 37 - QG2 ILE 28 lone 6 90 - 7 - HG1 THR 37 - QG2 ILE 90 lone 6 88 - 6 - ~9189=1 HA VAL 14 - QG2 ILE 90 lone 4 88 - 5 - Peak 10771 from cnoeabs.peaks (4.26, 1.77, 41.91 ppm; 5.74 A): 2 out of 10 assignments used, quality = 0.96: HA ALA 24 + HB ILE 23 OK 93 99 - 94 - 8956/3.0=41, ~6292=33...(16) HA ILE 28 + HB ILE 23 OK 39 99 - 39 - 10772/3.0=5, 6298/4.4=4...(20) HA LEU 109 - HB ILE 23 OK 32 100 - 32 - 3.7/8929=3, 6298/4.4=3...(15) HA VAL 29 - HB ILE 23 OK 26 81 - 32 - 3.5/618=7, 10772/3.0=3...(14) HA VAL 102 - HB ILE 23 OK 23 91 - 26 - 6298/4.4=7, ~8927=6...(4) HA ALA 47 - HB ILE 23 OK 19 68 - 29 - ~8305=11, ~8303=7...(7) HB THR 74 - HB ILE 23 lone 6 65 - 9 - 6298/4.4=1, ~8814=1, 10772/3.0=1 HA ASN 87 - HB ILE 23 lone 5 95 - 5 - HA SER 38 - HB ILE 23 lone 5 88 - 5 - 6298/4.4=1, 10772/3.0=1 HA3 GLY 106 - HB ILE 23 lone 2 79 - 3 - Peak 10772 from cnoeabs.peaks (4.25, 5.51, 58.30 ppm; 6.00 A): 1 out of 10 assignments used, quality = 0.97: HA ALA 24 + HA ILE 23 OK 97 100 - 97 - 3.0/6292=50, 8956=50...(21) HA ILE 28 - HA ILE 23 OK 40 100 - 40 - 3.2/620=6, 10771/3.0=5...(19) HA VAL 102 - HA ILE 23 OK 34 99 - 34 - 3.2/8927=11, 6298/3.6=8...(10) HA VAL 29 - HA ILE 23 OK 27 96 - 28 - 3.5/610=5, 10771/3.0=4...(11) HA LEU 109 - HA ILE 23 OK 24 98 - 25 - 10771/3.0=4, 6298/3.6=4...(9) HA ALA 47 - HA ILE 23 OK 21 90 - 23 - ~9284=11, 9221/8896=3...(5) HA SER 38 - HA ILE 23 lone 10 99 - 10 - 9221/8896=2...(3) HB THR 74 - HA ILE 23 poor 9 89 - 10 - 2.1/8814=2, 6298/3.6=2 HA ASN 87 - HA ILE 23 lone 5 75 - 7 - ~10055=2 HA3 GLY 106 - HA ILE 23 lone 4 96 - 4 - Peak 10773 from cnoeabs.peaks (6.61, 5.51, 58.30 ppm; 5.87 A): 1 out of 1 assignment used, quality = 0.85: QD TYR 39 + HA ILE 23 OK 85 100 - 86 - 8134/4.9=40...(9) Peak 10779 from cnoeabs.peaks (0.30, 6.83, 127.11 ppm; 5.79 A): 3 out of 4 assignments used, quality = 0.92: QG1 VAL 21 + HD1 TRP 42 OK 85 99 - 85 - 10860/2.6=47, ~10861=34...(9) QG2 VAL 76 + HD1 TRP 42 OK 42 100 - 42 - 3.2/10713=10...(12) QD2 LEU 55 + HD1 TRP 42 OK 13 75 - 17 - 9239/3.9=3, 9239/3.9=3...(6) QG2 ILE 61 - HD1 TRP 42 lone 5 61 - 9 - 9235/5.9=2 Peak 10780 from cnoeabs.peaks (1.45, 5.62, 53.20 ppm; 5.94 A): 5 out of 14 assignments used, quality = 0.99: QB ALA 45 + HA TRP 42 OK 82 93 - 88 - 2.9/8294=41, 9261/3.0=28...(18) QB ALA 47 + HA TRP 42 OK 72 90 - 81 - 2.9/9290=31, 8313=30...(14) HB ILE 77 + HA TRP 42 OK 63 98 - 64 - ~10781=13, 2436/4.5=10...(17) HG2 PRO 43 + HA TRP 42 OK 48 75 - 64 - 4.8/9255=32...(5) HB2 LEU 36 + HA TRP 42 OK 48 99 - 48 - 1025/3.0=10, ~1033=7...(11) HG3 LYS 58 - HA TRP 42 OK 26 95 - 28 - 1241/4.6=5, 3.0/10783=4...(9) HG LEU 70 - HA TRP 42 OK 20 90 - 23 - 2222/4.7=5, ~8464=4...(9) HG2 LYS 31 - HA TRP 42 OK 15 84 - 18 - 859/4.5=4, ~1213=3...(5) HG13 ILE 11 - HA TRP 42 poor 10 82 - 12 - 6565/9290=2, 9237/3.0=1...(4) HD2 LYS 13 - HA TRP 42 poor 9 79 - 11 - ~1214=1, 6549/8294=1 HD3 LYS 13 - HA TRP 42 poor 9 79 - 11 - ~1214=1, 6549/8294=1 QB ALA 57 - HA TRP 42 lone 9 99 - 9 - ~6734=1 HB2 LEU 109 - HA TRP 42 lone 6 81 - 7 - HB3 LEU 51 - HA TRP 42 lone 4 68 - 6 - Peak 10781 from cnoeabs.peaks (-0.32, 3.17, 31.06 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.98: QG2 ILE 77 + HB3 TRP 42 OK 85 99 - 86 - 10717/3.9=32...(15) QG2 ILE 77 + HB2 TRP 42 OK 85 99 - 86 - 10717/3.9=32...(15) Peak 10782 from cnoeabs.peaks (6.82, 5.62, 53.20 ppm; 6.00 A): 2 out of 6 assignments used, quality = 1.00: HD1 TRP 42 + HA TRP 42 OK 100 100 - 100 - 4.5=100 HZ2 TRP 80 + HA TRP 42 OK 46 98 - 47 - 8563/4.6=22...(4) HZ PHE 41 - HA TRP 42 OK 22 99 - 22 - ~10405=7, ~10405=7...(6) HD21 ASN 71 - HA TRP 42 lone 5 95 - 6 - 8563/4.6=1, 11130/4.6=1 HD21 ASN 87 - HA TRP 42 lone 5 100 - 5 - 8563/4.6=1 HZ PHE 104 - HA TRP 42 lone 4 63 - 6 - 11130/4.6=1, 8563/4.6=1 Peak 10783 from cnoeabs.peaks (1.62, 5.62, 53.20 ppm; 5.99 A): 2 out of 13 assignments used, quality = 0.98: HB3 PRO 43 + HA TRP 42 OK 92 92 - 100 - 4.5=100 HB2 ARG 44 + HA TRP 42 OK 73 100 - 73 - 4.1/8294=37, 3.9/9255=37...(7) HD2 LYS 58 - HA TRP 42 OK 35 100 - 35 - 10949/4.6=5, 1221/4.5=5...(14) HB2 LEU 70 - HA TRP 42 OK 29 96 - 30 - 2205/4.7=5, 9834/6.9=4...(12) HD3 LYS 31 - HA TRP 42 OK 22 100 - 22 - 1221/4.5=4, 10949/4.6=4...(8) HD2 LYS 31 - HA TRP 42 OK 22 100 - 22 - 1221/4.5=4, 10949/4.6=4...(8) HB2 LEU 55 - HA TRP 42 OK 17 95 - 18 - 3.0/8909=3, ~11008=3...(5) HB ILE 11 - HA TRP 42 OK 11 99 - 11 - 158/8313=2 HB2 GLN 50 - HA TRP 42 OK 11 100 - 11 - 6542/8294=2, 10949/4.6=1...(4) HB ILE 28 - HA TRP 42 lone 8 100 - 8 - 2.1/8911=1 HG13 ILE 67 - HA TRP 42 lone 7 88 - 8 - 2131/9255=2, 10949/4.6=1 HB3 LYS 13 - HA TRP 42 lone 6 91 - 7 - 6542/8294=1 HB2 ARG 66 - HA TRP 42 lone 4 73 - 6 - Peak 10784 from cnoeabs.peaks (7.86, 8.16, 120.29 ppm; 5.63 A): 1 out of 4 assignments used, quality = 0.77: * H ALA 47 + HE3 TRP 42 OK 77 100 - 77 - 9290/4.7=23, 9263=22...(12) H ARG 66 - HE3 TRP 42 lone 7 84 - 8 - 4.6/9738=1 H THR 37 - HE3 TRP 42 lone 4 59 - 7 - 6447/6.2=3, 4.6/10716=2 HE22 GLN 49 - HE3 TRP 42 lone 4 85 - 4 - Peak 10788 from cnoeabs.peaks (1.53, 0.58, 13.39 ppm; 3.00 A): 6 out of 13 assignments used, quality = 0.93: HG13 ILE 77 + QD1 ILE 77 OK 59 59 - 100 - 2.1=100 QB ALA 73 + QD1 ILE 77 OK 47 99 - 47 - 8494=13, 2.1/9978=8...(12) HB3 LEU 83 + QD1 ILE 77 OK 26 88 - 29 - 10553=5, 1.8/10550=4...(10) HB3 LEU 109 + QD1 ILE 77 OK 24 91 - 27 - 1.8/2464=4, 3.1/8512=2...(10) HG LEU 109 + QD1 ILE 77 OK 24 100 - 24 - 2.1/8512=3, 3.0/2464=2...(6) HD3 LYS 88 + QD1 ILE 77 OK 20 98 - 21 - 10085=3, 3.0/10075=3...(6) HD2 LYS 88 - QD1 ILE 77 OK 20 98 - 21 - 10085=3, 3.0/10075=3...(6) HG LEU 36 - QD1 ILE 77 OK 12 73 - 17 - 2.1/8512=3, 3.0/8513=2 HB3 LYS 58 - QD1 ILE 77 OK 12 93 - 13 - 3.0/2464=1, 2457/3.2=1 HB3 LYS 84 - QD1 ILE 77 lone 8 96 - 9 - 3.0/9978=2, 4.0/7449=1 HG LEU 12 - QD1 ILE 77 lone 8 100 - 8 - HG3 ARG 44 - QD1 ILE 77 lone 2 63 - 3 - HG2 ARG 44 - QD1 ILE 77 lone 2 59 - 3 - Peak 10789 from cnoeabs.peaks (1.41, 0.58, 13.39 ppm; 3.13 A): 4 out of 13 assignments used, quality = 0.73: QB ALA 47 + QD1 ILE 77 OK 40 95 - 42 - 8304=18, 3.6/11125=6...(6) HB3 LYS 52 + QD1 ILE 77 OK 35 96 - 37 - 1.8/2466=6, 3.0/8508=6...(13) HB2 LYS 88 + QD1 ILE 77 OK 21 93 - 23 - 3.0/10075=3, 10072=3...(10) HG13 ILE 11 + QD1 ILE 77 OK 12 98 - 12 - 2.1/8546=4, ~8936=2 HG LEU 70 - QD1 ILE 77 lone 9 95 - 10 - 5.0/9968=1 HG3 LYS 84 - QD1 ILE 77 lone 4 68 - 6 - 4.0/9978=2, 3.8/8509=1 HD3 LYS 84 - QD1 ILE 77 lone 3 59 - 6 - 3.0/8509=1, 5.4/9978=1 QB ALA 57 - QD1 ILE 77 lone 3 75 - 3 - HG2 LYS 31 - QD1 ILE 77 lone 3 98 - 3 - HG LEU 17 - QD1 ILE 77 lone 2 82 - 2 - QB ALA 64 - QD1 ILE 77 lone 1 68 - 2 - HG3 LYS 31 - QD1 ILE 77 lone 1 57 - 2 - QB ALA 3 - QD1 ILE 77 lone 0 85 - 0 - Peak 10790 from cnoeabs.peaks (11.11, -0.33, 14.52 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.80: HE1 TRP 42 + QG2 ILE 77 OK 80 100 - 80 - 2.6/10717=38...(7) Peak 10801 from cnoeabs.peaks (5.30, 1.15, 23.43 ppm; 3.91 A): 4 out of 4 assignments used, quality = 0.74: HA ASP 26 + HG2 LYS 13 OK 40 98 - 41 - 3.0/8787=9, ~8787=6...(13) HA ASP 26 + HG3 LYS 13 OK 40 98 - 41 - 3.0/8787=9, ~8787=6...(13) HA PHE 10 + HG2 LYS 13 OK 15 91 - 16 - 3.6/8787=3, 6316/8787=1 HA PHE 10 + HG3 LYS 13 OK 15 91 - 16 - 3.6/8787=3, 6316/8787=1 Peak 10802 from cnoeabs.peaks (5.28, 1.48, 28.30 ppm; 5.43 A): 4 out of 6 assignments used, quality = 0.74: HA ASP 26 + HD3 LYS 13 OK 36 61 - 58 - 10801/3.0=12...(14) HA ASP 26 + HD2 LYS 13 OK 36 61 - 58 - 10801/3.0=12...(14) HA PHE 104 + HD2 LYS 13 OK 21 85 - 24 - 11229/3.0=5, 11229/3.0=5...(7) HA PHE 104 + HD3 LYS 13 OK 21 85 - 24 - 11229/3.0=5, 11229/3.0=5...(7) HA THR 33 - HD2 LYS 13 lone 6 88 - 7 - HA THR 33 - HD3 LYS 13 lone 6 88 - 7 - Peak 10825 from cnoeabs.peaks (1.97, 7.04, 131.14 ppm; 5.48 A): 3 out of 18 assignments used, quality = 1.00: HB VAL 69 + QD PHE 10 OK 87 100 - 87 - ~8452=17, ~8718=16...(22) HB2 GLN 27 + QD PHE 10 OK 82 99 - 83 - 3.0/10284=19...(24) HB3 GLN 27 + QD PHE 10 OK 81 99 - 83 - 3.0/10284=19...(24) HB3 LEU 70 - QD PHE 10 OK 42 93 - 45 - 4.0/10282=8, ~9418=7...(14) HB2 GLN 72 - QD PHE 10 OK 39 87 - 45 - 4.0/7002=6, 3.0/2319=6...(16) HG3 PRO 100 - QD PHE 10 OK 26 100 - 26 - ~11140=5, 2.3/10876=4...(9) HG2 PRO 100 - QD PHE 10 OK 26 100 - 26 - ~11140=5, 2.3/10876=4...(9) HB3 PRO 100 - QD PHE 10 OK 21 82 - 25 - ~11140=4, 3.0/10876=4...(9) HB ILE 90 - QD PHE 10 OK 20 93 - 22 - 8711/3.7=2, 2.1/8724=2...(6) HG13 ILE 90 - QD PHE 10 OK 18 97 - 19 - 8711/3.7=2, 3.2/8724=2...(5) HB2 LYS 31 - QD PHE 10 OK 12 98 - 13 - 8711/3.7=1 HB3 GLN 19 - QD PHE 10 OK 11 98 - 12 - 3.0/11047=2, 3.0/10728=2...(4) HB VAL 6 - QD PHE 10 OK 11 84 - 13 - 2.1/8723=2, 2.1/8723=1...(6) HB2 GLU 54 - QD PHE 10 OK 11 98 - 11 - 3.0/9946=1 HB2 GLU 94 - QD PHE 10 lone 8 98 - 8 - HB3 GLU 63 - QD PHE 10 lone 7 85 - 9 - 3.0/10876=1 HB3 GLU 101 - QD PHE 10 lone 6 90 - 7 - 1.8/10972=1 HB3 GLN 89 - QD PHE 10 lone 5 97 - 5 - Peak 10827 from cnoeabs.peaks (2.44, 7.04, 131.14 ppm; 6.00 A): 4 out of 7 assignments used, quality = 0.84: HB2 ASP 65 + QD PHE 10 OK 48 97 - 50 - 3.0/10466=11, 1.8/5510=7...(13) HE2 LYS 98 + QD PHE 10 OK 39 100 - 39 - 3.0/8721=5, ~10877=5...(15) HE3 LYS 98 + QD PHE 10 OK 39 100 - 39 - 3.0/8721=5, ~10877=5...(15) HG3 GLN 49 + QD PHE 10 OK 16 99 - 16 - ~10929=4, ~9357=3...(4) HG2 GLN 19 - QD PHE 10 lone 8 95 - 9 - 3.8/11047=2 HB3 ASN 20 - QD PHE 10 lone 5 100 - 5 - HB2 ASP 53 - QD PHE 10 lone 2 63 - 3 - Peak 10828 from cnoeabs.peaks (7.18, 0.23, 22.37 ppm; 5.10 A): 3 out of 7 assignments used, quality = 0.87: QD PHE 104 + QG1 VAL 102 OK 78 98 - 79 - 10923=26, 3.8/10925=21...(19) HE21 GLN 27 + QG1 VAL 102 OK 30 99 - 31 - ~741=8, 740/2.1=6...(5) HZ3 TRP 80 + QG1 VAL 102 OK 14 73 - 19 - 10829/2.1=4, 2.5/8585=3...(6) HD1 TRP 60 - QG1 VAL 102 lone 9 99 - 9 - 10829/2.1=2...(3) HZ3 TRP 60 - QG1 VAL 102 poor 8 65 - 12 - 10829/2.1=3, 2.5/8585=2 HD1 TRP 16 - QG1 VAL 102 lone 6 77 - 8 - 10709/2.1=2, 3.9/10217=2 HD21 ASN 85 - QG1 VAL 102 lone 3 84 - 3 - Peak 10829 from cnoeabs.peaks (7.20, 0.84, 22.84 ppm; 4.34 A): 4 out of 12 assignments used, quality = 0.64: QD PHE 104 + QG2 VAL 102 OK 40 77 - 52 - 10923/2.1=13...(14) HE21 GLN 27 + QG2 VAL 102 OK 21 81 - 27 - ~741=6, 10828/2.1=5...(7) HZ3 TRP 80 + QG2 VAL 102 OK 13 97 - 13 - 10828/2.1=2, 11089/2.1=2...(6) QD PHE 104 + QD2 LEU 17 OK 13 58 - 23 - 3.8/11118=3, ~10299=2...(11) HZ3 TRP 60 - QG2 VAL 102 lone 9 94 - 9 - 11089/2.1=2, 10828/2.1=1 HD1 TRP 60 - QD2 LEU 17 poor 9 83 - 10 - 11239=2, 11239/2.1=1 HD1 TRP 60 - QG2 VAL 102 lone 8 100 - 8 - 11239=2, 10828/2.1=2 HZ3 TRP 80 - QD2 LEU 17 lone 7 78 - 9 - 2.4/11147=1 HE21 GLN 27 - QD2 LEU 17 lone 5 61 - 8 - 5.8/483=2, 6.9/8845=1 HZ3 TRP 60 - QD2 LEU 17 lone 5 74 - 7 - HD21 ASN 85 - QG2 VAL 102 lone 3 99 - 3 - HD21 ASN 85 - QD2 LEU 17 lone 2 82 - 2 - Peak 10830 from cnoeabs.peaks (6.96, 0.84, 22.84 ppm; 4.15 A): 6 out of 18 assignments used, quality = 0.77: QE PHE 41 + QD2 LEU 17 OK 47 83 - 56 - 10407=8, 10407/2.1=7...(19) HE21 GLN 72 + QG2 VAL 102 OK 18 100 - 18 - 3.5/9868=3, 3.5/10215=2...(8) HZ PHE 99 + QG2 VAL 102 OK 18 77 - 23 - 5.8/10216=6, 5.8/10712=5...(7) HE21 GLN 72 + QD2 LEU 17 OK 14 83 - 17 - 3.5/9868=2, 9869=2...(9) HD2 HIS 7 + QG2 VAL 102 OK 13 100 - 13 - 4.0/10216=4, 4.0/10712=4...(4) HZ PHE 99 + QD2 LEU 17 OK 12 58 - 22 - 2.2/10920=3, 3.8/10161=3...(10) HD2 HIS 7 - QD2 LEU 17 poor 9 83 - 11 - 4.0/10216=3, 4.0/10712=2...(5) HD22 ASN 108 - QD2 LEU 17 poor 9 83 - 11 - 3.5/10734=2, 4.5/10736=2...(5) QE PHE 41 - QG2 VAL 102 lone 8 100 - 8 - 10407=1, 2.2/9230=1, 4.4/10712=1 H ALA 57 - QD2 LEU 17 lone 7 76 - 9 - 6737/3.1=2, 6736/3.1=2 HZ3 TRP 48 - QD2 LEU 17 lone 7 68 - 10 - ~10824=1 H ILE 61 - QD2 LEU 17 lone 6 81 - 8 - 6804/10210=1, 5.0/10210=1 H ILE 61 - QG2 VAL 102 lone 6 99 - 6 - HE22 GLN 19 - QD2 LEU 17 lone 5 64 - 8 - HZ3 TRP 48 - QG2 VAL 102 lone 4 88 - 5 - HD22 ASN 108 - QG2 VAL 102 lone 4 100 - 4 - H ALA 57 - QG2 VAL 102 lone 3 96 - 3 - HE22 GLN 19 - QG2 VAL 102 lone 3 84 - 4 - Peak 10831 from cnoeabs.peaks (2.60, 0.90, 21.00 ppm; 5.42 A): 5 out of 12 assignments used, quality = 0.90: HE2 LYS 13 + QG2 VAL 103 OK 75 100 - 75 - 6.5/10230=14, ~10713=11...(19) HE2 LYS 13 + QG1 VAL 103 OK 40 63 - 64 - ~10713=11, 6.5/10230=8...(17) HB2 ASP 46 + QG2 VAL 103 OK 13 97 - 14 - ~10228=4, 3.9/10221=3 HB3 GLN 81 + QG2 VAL 103 OK 12 75 - 16 - 10610/3.2=3, ~11174=2...(6) HG3 GLN 72 + QG2 VAL 103 OK 11 68 - 16 - 2320/3.9=5, 5.1/9858=2...(5) HB3 ASP 53 - QG2 VAL 103 lone 7 68 - 10 - 4.5/10222=3, 4.0/2910=2 HB2 ASP 46 - QG1 VAL 103 poor 6 58 - 11 - ~10228=4, 3.9/10221=1 HB3 GLN 81 - QG1 VAL 103 poor 6 41 - 14 - 10610/3.2=3, ~10611=2...(4) HG3 GLN 72 - QG1 VAL 103 poor 5 36 - 15 - 2320/3.9=5, 5.1/9858=2...(4) HG3 GLU 75 - QG2 VAL 103 lone 3 99 - 3 - HB3 ASP 53 - QG1 VAL 103 lone 2 36 - 7 - 4.5/10222=1 HG3 GLU 75 - QG1 VAL 103 lone 2 61 - 3 - Peak 10832 from cnoeabs.peaks (2.60, 0.87, 20.65 ppm; 4.06 A): 2 out of 24 assignments used, quality = 0.70: HE2 LYS 13 + QG1 VAL 103 OK 57 100 - 57 - 8801=10, 1.8/10833=7...(17) HE2 LYS 13 + QG2 VAL 103 OK 32 64 - 51 - 8801/2.1=8, 8801=7...(18) HE2 LYS 13 - QG1 VAL 6 poor 10 80 - 12 - 8801=2, 1.8/8806=1, 8801/2.1=1 HE2 LYS 13 - QG2 VAL 6 poor 8 70 - 11 - 8801=2, 8801/2.1=2, 1.8/8806=1 HB3 GLN 81 - QG1 VAL 103 poor 8 70 - 11 - 10610/3.2=2, 3.0/11174=2 HB2 ASP 46 - QG1 VAL 103 lone 7 99 - 7 - ~10228=2, 3.9/10234=1 HG3 GLN 72 - QG1 VAL 6 poor 7 42 - 16 - 9868=1, 1.8/9867=1...(7) HG3 GLN 72 - QG1 VAL 103 poor 7 61 - 11 - 2320/3.9=3, 5.1/9858=1 HB3 ASP 53 - QG1 VAL 6 poor 6 52 - 11 - 1610/3.2=2, 10437/2.1=2...(5) HG3 GLN 72 - QG2 VAL 6 poor 5 36 - 15 - 9868=1, 9868/2.1=1...(5) HB3 ASP 53 - QG2 VAL 6 poor 5 44 - 11 - 1610/3.2=2, 10437/2.1=2...(5) HB2 ASP 46 - QG2 VAL 103 lone 3 60 - 6 - ~10228=2 HB3 ASP 53 - QG1 VAL 103 lone 3 73 - 4 - HB3 GLN 81 - QG2 VAL 103 lone 3 37 - 9 - 10610/3.2=2, ~11174=1 HG3 GLN 72 - QG2 VAL 103 lone 3 32 - 10 - 2320/3.9=3, 5.1/9858=1 HG3 GLU 75 - QG1 VAL 6 lone 3 79 - 3 - HG3 GLU 75 - QG2 VAL 6 lone 2 69 - 3 - HB3 GLN 81 - QG1 VAL 6 lone 2 49 - 5 - HG3 GLU 75 - QG1 VAL 103 lone 2 100 - 2 - HB3 GLN 81 - QG2 VAL 6 lone 2 41 - 5 - HB3 ASP 53 - QG2 VAL 103 lone 2 39 - 4 - HB2 ASP 46 - QG1 VAL 6 lone 1 77 - 2 - HB2 ASP 46 - QG2 VAL 6 lone 1 67 - 1 - HG3 GLU 75 - QG2 VAL 103 lone 1 62 - 1 - Peak 10833 from cnoeabs.peaks (2.46, 0.87, 20.65 ppm; 4.47 A): 9 out of 36 assignments used, quality = 0.93: HE3 LYS 13 + QG1 VAL 103 OK 63 93 - 68 - 1.8/10832=14, ~10831=8...(19) HE3 LYS 13 + QG2 VAL 103 OK 32 54 - 59 - ~10832=9, 1.8/10832=8...(18) HE3 LYS 98 + QG1 VAL 103 OK 27 93 - 29 - ~10719=3, 3.6/2722=3...(15) HE2 LYS 98 + QG1 VAL 103 OK 25 90 - 28 - ~10719=3, 3.6/2722=3...(15) HE3 LYS 98 + QG2 VAL 103 OK 15 54 - 28 - 3.6/10226=4, 3.0/2752=2...(16) HE2 LYS 98 + QG2 VAL 103 OK 14 51 - 28 - 3.6/10226=4, 3.0/2752=2...(16) HB2 ASP 53 + QG1 VAL 6 OK 11 74 - 14 - 1604/3.2=2, ~10437=2...(6) HE3 LYS 13 + QG1 VAL 6 OK 10 70 - 15 - 1.8/10832=2, 8806=2...(5) HG3 GLN 81 + QG1 VAL 103 OK 10 73 - 14 - 3.7/11174=2, ~10610=2...(7) HB2 ASP 53 - QG2 VAL 6 poor 9 64 - 14 - 1604/3.2=2, ~10437=2...(6) HE3 LYS 13 - QG2 VAL 6 poor 9 60 - 14 - 1.8/10832=2, ~10832=2...(5) HE3 LYS 98 - QG1 VAL 6 lone 6 70 - 9 - HB2 ASP 53 - QG1 VAL 103 lone 6 96 - 6 - HE2 LYS 98 - QG1 VAL 6 lone 6 66 - 9 - HB2 ASP 65 - QG1 VAL 103 lone 6 99 - 6 - HE3 LYS 98 - QG2 VAL 6 lone 5 60 - 9 - HE2 LYS 98 - QG2 VAL 6 lone 5 57 - 9 - HB3 ASN 20 - QG1 VAL 6 lone 5 72 - 6 - 8596/2.1=1, ~8595=1 HB3 ASN 20 - QG2 VAL 6 lone 4 62 - 6 - 8596/2.1=1, ~8595=1 HG3 GLN 81 - QG2 VAL 103 lone 4 39 - 10 - ~10610=2, ~10611=2, 10633/3.2=1 HB2 ASP 65 - QG2 VAL 103 lone 4 61 - 6 - 4.6/9704=2 HB2 ASP 53 - QG2 VAL 103 lone 3 58 - 6 - HB3 ASN 20 - QG1 VAL 103 lone 3 95 - 3 - HG3 GLN 81 - QG1 VAL 6 lone 2 52 - 5 - HG3 GLN 49 - QG1 VAL 103 lone 2 97 - 2 - HG3 GLN 81 - QG2 VAL 6 lone 2 44 - 5 - HB2 ASP 65 - QG1 VAL 6 lone 2 78 - 2 - HB2 ASP 65 - QG2 VAL 6 lone 1 68 - 2 - HB3 ASN 20 - QG2 VAL 103 lone 1 56 - 2 - HG3 GLN 49 - QG2 VAL 103 lone 1 58 - 2 - HG3 GLN 49 - QG1 VAL 6 lone 1 74 - 1 - HG2 GLN 19 - QG1 VAL 103 lone 1 59 - 2 - HG3 GLN 49 - QG2 VAL 6 lone 1 65 - 1 - HG2 GLN 19 - QG1 VAL 6 lone 1 41 - 2 - HG2 GLN 19 - QG2 VAL 6 lone 1 35 - 2 - HG2 GLN 19 - QG2 VAL 103 lone 0 31 - 1 - Peak 10834 from cnoeabs.peaks (2.92, 0.90, 21.00 ppm; 5.29 A): 4 out of 26 assignments used, quality = 0.99: HB2 PHE 104 + QG2 VAL 103 OK 81 96 - 85 - 4.1/8588=23, ~10229=23...(18) HB3 PHE 104 + QG2 VAL 103 OK 80 95 - 85 - 4.1/8588=23, ~10229=23...(18) HB2 PHE 104 + QG1 VAL 103 OK 47 58 - 82 - ~10229=23, ~10729=18...(20) HB3 PHE 104 + QG1 VAL 103 OK 46 56 - 82 - ~10229=23, ~10729=18...(20) HB2 ASN 71 - QG2 VAL 103 OK 33 82 - 40 - 9855=7, 1.8/9856=6...(12) HD3 ARG 66 - QG2 VAL 103 OK 28 98 - 29 - 5.3/8419=3, 3.4/10722=2...(12) HB2 ASN 71 - QG1 VAL 103 OK 18 46 - 38 - 9855/2.1=6, 9855=5...(12) HD3 ARG 66 - QG1 VAL 103 OK 15 59 - 25 - ~10714=2, 9720/2.1=2...(13) HB3 ASP 82 - QG2 VAL 103 OK 11 90 - 12 - 10241/4.3=2, ~2901=2...(4) HB3 ASN 78 - QG2 VAL 103 OK 10 96 - 11 - ~2901=3, 3.0/2911=2...(5) HE2 LYS 52 - QG2 VAL 103 lone 8 82 - 10 - 4.7/10720=2 HE2 LYS 31 - QG2 VAL 103 lone 8 88 - 9 - 3.9/10720=1 HE3 LYS 31 - QG2 VAL 103 lone 8 88 - 9 - 3.9/10720=1 HB3 ASN 78 - QG1 VAL 103 poor 6 58 - 10 - ~2901=3, ~2479=1...(4) HB3 ASP 82 - QG1 VAL 103 poor 6 51 - 11 - 10241/4.3=2, ~2901=2 HB2 ASN 85 - QG2 VAL 103 lone 5 94 - 5 - HE2 LYS 52 - QG1 VAL 103 lone 4 46 - 8 - HE3 LYS 31 - QG1 VAL 103 lone 3 50 - 7 - HE2 LYS 31 - QG1 VAL 103 lone 3 50 - 7 - HB2 ASN 85 - QG1 VAL 103 lone 3 55 - 4 - HE3 LYS 88 - QG2 VAL 103 lone 2 70 - 3 - HE2 LYS 88 - QG2 VAL 103 lone 2 61 - 3 - HB3 HIS 111 - QG2 VAL 103 lone 1 77 - 2 - HE3 LYS 88 - QG1 VAL 103 lone 1 37 - 2 - HB3 HIS 111 - QG1 VAL 103 lone 1 42 - 2 - HE2 LYS 88 - QG1 VAL 103 lone 1 32 - 2 - Peak 10835 from cnoeabs.peaks (8.63, 5.25, 57.13 ppm; 5.44 A): 2 out of 2 assignments used, quality = 0.99: H PHE 104 + HA PHE 104 OK 99 99 - 100 - 3.0=100 H GLY 106 + HA PHE 104 OK 56 82 - 68 - 4.6/7292=33...(7) Peak 10836 from cnoeabs.peaks (0.94, 3.81, 64.55 ppm; 4.91 A): 2 out of 16 assignments used, quality = 0.93: HB2 LEU 15 + HB2 SER 105 OK 73 95 - 77 - 3.1/10251=20...(15) HB2 LEU 15 + HB3 SER 105 OK 73 95 - 77 - 3.1/10251=20...(15) QG1 VAL 14 - HB2 SER 105 OK 25 99 - 25 - 4.0/8589=9, 4.2/2941=4...(5) QG1 VAL 14 - HB3 SER 105 OK 25 99 - 25 - 4.0/8589=9, 4.2/2946=4...(5) QG1 VAL 76 - HB2 SER 105 OK 22 100 - 22 - 2.1/2399=3, 2.1/9960=3...(8) QG1 VAL 76 - HB3 SER 105 OK 22 100 - 22 - 2.1/2399=3, 2.1/9960=3...(8) QG1 VAL 25 - HB2 SER 105 OK 14 68 - 20 - 8953=3, 8953/1.8=3...(9) QG1 VAL 25 - HB3 SER 105 OK 14 67 - 20 - 8953=3, 8953/1.8=3...(8) HG3 LYS 52 - HB2 SER 105 OK 11 100 - 11 - 406/10251=2, 398/8535=2 HG3 LYS 52 - HB3 SER 105 OK 11 100 - 11 - 406/10251=2, 398/8535=2 HG13 ILE 28 - HB2 SER 105 lone 8 97 - 8 - 9044/10730=2 HG13 ILE 28 - HB3 SER 105 lone 8 97 - 8 - 9044/10730=2 QG2 THR 74 - HB2 SER 105 lone 6 90 - 7 - QG2 THR 74 - HB3 SER 105 lone 6 90 - 7 - QG2 ILE 67 - HB2 SER 105 lone 4 57 - 6 - 4.0/8589=3 QG2 ILE 67 - HB3 SER 105 lone 4 57 - 6 - 4.0/8589=3 Peak 10837 from cnoeabs.peaks (3.94, 0.77, 13.56 ppm; 4.27 A): 4 out of 6 assignments used, quality = 0.94: HA LEU 70 + QD1 ILE 11 OK 64 100 - 65 - 4.0/8935=13, 2198/2.1=7...(25) HB THR 33 + QD1 ILE 11 OK 62 100 - 63 - 3.0/11213=15, ~9106=11...(20) HA LEU 70 + QD1 ILE 23 OK 33 95 - 35 - 4.0/8935=10, 3.0/8908=3...(10) HA3 GLY 30 + QD1 ILE 11 OK 29 88 - 33 - 1.8/8199=6, 8202=6...(10) HA3 GLY 30 - QD1 ILE 23 OK 27 80 - 34 - 1.8/8199=7, 8202=7...(9) HB THR 33 - QD1 ILE 23 OK 25 94 - 26 - 3.0/11213=6, 8213=3...(8) Peak 10839 from cnoeabs.peaks (0.89, 1.18, 43.12 ppm; 3.69 A): 5 out of 6 assignments used, quality = 0.82: QG1 VAL 69 + HB2 LEU 12 OK 44 100 - 44 - 9814/1.8=17, 2.1/10473=7...(13) HD2 LYS 98 + HB2 LEU 12 OK 32 85 - 37 - 3.0/8768=6, 3.0/8769=5...(12) QG2 VAL 103 + HB2 LEU 12 OK 29 100 - 29 - 10840/1.8=7, 2.1/204=4...(9) QG1 VAL 103 + HB2 LEU 12 OK 24 91 - 27 - 10840/1.8=5, 2.1/204=4...(9) QD1 LEU 51 + HB2 LEU 12 OK 13 68 - 20 - 2.1/8768=4, ~8770=1...(4) QG2 ILE 67 - HB2 LEU 12 lone 5 99 - 5 - Peak 10840 from cnoeabs.peaks (0.90, 1.86, 43.12 ppm; 3.41 A): 6 out of 12 assignments used, quality = 0.83: QG1 VAL 69 + HB3 LEU 12 OK 45 99 - 45 - 9814=18, 10839/1.8=9...(11) QG2 VAL 103 + HB3 LEU 12 OK 32 100 - 32 - 10839/1.8=6, 2912=4...(10) QG1 VAL 103 + HB3 LEU 12 OK 23 79 - 29 - 10839/1.8=5, ~10839=4...(10) HD2 LYS 98 + HB3 LEU 12 OK 23 71 - 32 - 10839/1.8=7, ~8769=3...(9) QG2 VAL 103 + HB2 LEU 17 OK 15 88 - 17 - 3.2/2897=2, 2912=2...(6) HG3 LYS 52 + HB3 LEU 12 OK 11 57 - 19 - ~8768=2, ~1535=2...(9) QG1 VAL 103 - HB2 LEU 17 poor 9 64 - 14 - 3.2/2897=2, 3.9/7288=2...(6) QG1 VAL 69 - HB2 LEU 17 lone 9 87 - 10 - 9814=4, 11217/3.0=1 HG3 LYS 52 - HB2 LEU 17 poor 7 45 - 15 - ~462=1, ~11251=1...(4) QG2 ILE 67 - HB2 LEU 17 lone 4 89 - 4 - QG2 ILE 67 - HB3 LEU 12 lone 4 100 - 4 - HD2 LYS 98 - HB2 LEU 17 lone 4 57 - 6 - Peak 10841 from cnoeabs.peaks (0.78, 1.86, 43.12 ppm; 4.37 A): 5 out of 24 assignments used, quality = 0.99: QD1 ILE 11 + HB3 LEU 12 OK 62 99 - 63 - 2.9/8055=13, 192/3.9=9...(18) QG2 VAL 69 + HB3 LEU 12 OK 61 100 - 62 - 2.1/9814=20, 8449/3.0=10...(16) QD1 ILE 11 + HB2 LEU 17 OK 60 86 - 70 - 2.9/8055=12, 10311=9...(33) QD2 LEU 36 + HB3 LEU 12 OK 55 97 - 57 - 1050/3.0=7, 10842/1.8=5...(27) QG2 ILE 90 + HB3 LEU 12 OK 53 100 - 53 - 3.2/215=5, 10842/1.8=5...(26) QD2 LEU 109 - HB3 LEU 12 OK 42 90 - 47 - ~223=4, 2.1/220=4...(23) QD1 ILE 23 - HB3 LEU 12 OK 38 90 - 43 - 10311=6, ~8930=5...(15) QG2 ILE 23 - HB3 LEU 12 OK 37 82 - 45 - ~8930=7, ~8155=5...(16) HG2 LYS 52 - HB3 LEU 12 OK 35 95 - 37 - ~8768=4, 10842/1.8=4...(16) HG2 LYS 52 - HB2 LEU 17 OK 24 80 - 30 - ~462=2, 1538/4.6=2...(15) HB3 LEU 55 - HB3 LEU 12 OK 20 100 - 20 - ~8072=2, ~8777=2...(6) QG2 ILE 28 - HB3 LEU 12 OK 19 100 - 20 - 6101/3.9=3, 3550/3.0=2...(6) QG2 VAL 69 - HB2 LEU 17 OK 14 88 - 16 - 2.1/9814=4, ~11217=1 QG1 VAL 29 - HB3 LEU 12 OK 14 87 - 16 - 6101/3.9=3, 11211/3.1=2...(5) QD2 LEU 36 - HB2 LEU 17 OK 13 83 - 16 - 9160/3.0=3, ~9158=2...(4) QG2 ILE 28 - HB2 LEU 17 OK 12 88 - 14 - ~9032=2, ~9040=1, ~9043=1 QD1 ILE 67 - HB3 LEU 12 OK 12 85 - 14 - 8441/4.5=3, 2135/9814=2 QD1 ILE 23 - HB2 LEU 17 poor 8 74 - 11 - 10311=1 QG2 ILE 90 - HB2 LEU 17 lone 7 88 - 8 - HB3 LEU 55 - HB2 LEU 17 lone 7 87 - 8 - QD1 ILE 67 - HB2 LEU 17 lone 6 70 - 9 - QD2 LEU 109 - HB2 LEU 17 lone 6 74 - 8 - QG2 ILE 23 - HB2 LEU 17 lone 6 67 - 8 - 3.3/10311=1 QG1 VAL 29 - HB2 LEU 17 lone 5 71 - 8 - 11211/8055=2 Peak 10842 from cnoeabs.peaks (0.78, 1.18, 43.12 ppm; 4.23 A): 4 out of 12 assignments used, quality = 0.96: QG2 VAL 69 + HB2 LEU 12 OK 62 100 - 62 - ~9814=14, 2.1/10839=12...(18) QD1 ILE 11 + HB2 LEU 12 OK 56 95 - 59 - 4.2/8783=10, 192/3.9=8...(21) QD2 LEU 36 + HB2 LEU 12 OK 54 100 - 55 - 1050/3.0=7, ~1058=5...(26) QG2 ILE 90 + HB2 LEU 12 OK 50 100 - 50 - 3.2/207=6, 3.2/202=4...(25) QG2 ILE 23 - HB2 LEU 12 OK 39 92 - 43 - ~8930=7, ~8155=5...(16) HG2 LYS 52 - HB2 LEU 12 OK 37 99 - 38 - 2.9/8768=5, 1535=3...(18) QD2 LEU 109 - HB2 LEU 12 OK 36 79 - 46 - 2.1/205=4, ~223=4...(25) QD1 ILE 23 - HB2 LEU 12 OK 30 79 - 38 - ~8930=5, 10311/1.8=4...(14) QG2 ILE 28 - HB2 LEU 12 OK 18 100 - 18 - 6101/3.9=3, 3550/3.0=2...(4) HB3 LEU 55 - HB2 LEU 12 OK 17 97 - 17 - ~8072=2, ~8777=2...(5) QD1 ILE 67 - HB2 LEU 12 OK 12 94 - 12 - 8441/4.5=3, 2135/10839=1 QG1 VAL 29 - HB2 LEU 12 OK 11 75 - 14 - 6101/3.9=3, 11211/3.1=2...(4) Peak 10843 from cnoeabs.peaks (1.97, 1.86, 43.12 ppm; 4.52 A): 4 out of 36 assignments used, quality = 0.97: HB2 GLN 72 + HB3 LEU 12 OK 68 95 - 72 - ~9881=11, ~8780=11...(21) HB VAL 69 + HB3 LEU 12 OK 60 100 - 60 - 2.1/9814=21, ~10839=10...(17) HB ILE 90 + HB3 LEU 12 OK 54 98 - 55 - 3543/3.0=6, 3.2/215=5...(25) HG13 ILE 90 + HB3 LEU 12 OK 44 91 - 49 - 2.1/215=6, ~207=6...(21) HB2 GLN 27 - HB2 LEU 17 OK 31 89 - 35 - ~459=4, 3.0/451=3...(14) HB3 GLN 27 - HB2 LEU 17 OK 31 88 - 35 - ~459=4, 3.0/451=3...(14) HB3 GLN 27 - HB3 LEU 12 OK 25 100 - 25 - 4.0/209=4, 716/3.9=2...(9) HB2 GLN 27 - HB3 LEU 12 OK 25 100 - 25 - 4.0/209=4, 707/3.9=2...(9) HB3 GLU 101 - HB2 LEU 17 OK 18 65 - 27 - ~10204=2, ~485=2...(16) HB2 GLU 54 - HB2 LEU 17 OK 17 79 - 21 - ~8344=2, ~8346=2...(12) HB2 GLN 72 - HB2 LEU 17 OK 16 80 - 21 - ~10922=2, ~10215=2...(12) HB3 GLU 101 - HB3 LEU 12 OK 16 81 - 20 - 4.0/216=3, ~10204=2...(10) HB3 LEU 70 - HB3 LEU 12 OK 15 84 - 18 - ~10428=3, ~2203=2...(7) HB3 GLN 89 - HB3 LEU 12 OK 14 91 - 15 - 3.0/3492=2, 4.0/7577=1...(5) HB3 PRO 100 - HB2 LEU 17 OK 13 77 - 17 - 3.9/216=2, ~2789=1...(6) HG3 PRO 100 - HB2 LEU 17 OK 12 84 - 14 - ~2789=2, ~2781=2...(4) HG2 PRO 100 - HB2 LEU 17 OK 12 84 - 14 - ~2789=2, ~2781=2...(4) HB2 GLU 54 - HB3 LEU 12 OK 12 94 - 13 - 8075/3.1=1, ~8344=1 HB3 GLN 19 - HB2 LEU 17 OK 12 88 - 13 - 4.6/8115=5 HB VAL 69 - HB2 LEU 17 OK 12 88 - 13 - 2.1/9814=4, ~11217=1 HB3 PRO 100 - HB3 LEU 12 OK 11 92 - 11 - 3.9/216=3, 2819/4.5=2 HG3 PRO 100 - HB3 LEU 12 lone 8 98 - 8 - 2835/4.5=2 HG2 PRO 100 - HB3 LEU 12 lone 8 98 - 8 - 2835/4.5=2 HB2 GLU 94 - HB3 LEU 12 lone 8 100 - 8 - 8075/3.1=1 HB3 GLN 19 - HB3 LEU 12 lone 8 100 - 7 - 4.6/8115=2 HB VAL 6 - HB3 LEU 12 lone 7 93 - 8 - ~8670=1 HB ILE 90 - HB2 LEU 17 lone 6 84 - 8 - HG13 ILE 90 - HB2 LEU 17 lone 6 75 - 8 - HB2 LYS 31 - HB3 LEU 12 lone 5 100 - 5 - HB3 GLU 63 - HB3 LEU 12 lone 5 73 - 7 - 4.4/216=2 HB3 GLN 89 - HB2 LEU 17 lone 5 75 - 6 - HB3 GLU 63 - HB2 LEU 17 lone 5 59 - 8 - 4.4/216=1 HB3 LEU 70 - HB2 LEU 17 lone 4 68 - 6 - HB2 LYS 31 - HB2 LEU 17 lone 4 88 - 5 - HB2 GLU 94 - HB2 LEU 17 lone 4 88 - 4 - HB VAL 6 - HB2 LEU 17 lone 3 78 - 4 - Peak 10844 from cnoeabs.peaks (1.97, 1.18, 43.12 ppm; 6.00 A): 4 out of 18 assignments used, quality = 0.99: HB2 GLN 72 + HB2 LEU 12 OK 81 92 - 88 - ~9881=21, ~8780=20...(23) HB VAL 69 + HB2 LEU 12 OK 73 100 - 73 - ~9814=22, 2.1/10839=15...(17) HB ILE 90 + HB2 LEU 12 OK 70 96 - 72 - 3543/3.0=9, 3.2/207=9...(35) HG13 ILE 90 + HB2 LEU 12 OK 62 94 - 66 - 2.1/207=9, ~199=7...(28) HB2 GLN 27 - HB2 LEU 12 OK 38 100 - 38 - 4.0/201=9, ~451=3...(11) HB3 GLN 27 - HB2 LEU 12 OK 38 100 - 38 - 4.0/201=9, ~451=3...(11) HB3 GLU 101 - HB2 LEU 12 OK 26 85 - 31 - 4.0/208=7, ~10204=4...(14) HB3 LEU 70 - HB2 LEU 12 OK 25 88 - 28 - ~10428=5, ~2203=4...(9) HB3 GLN 89 - HB2 LEU 12 OK 22 94 - 23 - 4.0/7570=4, ~3492=2...(9) HB2 GLU 54 - HB2 LEU 12 OK 19 96 - 20 - ~8344=2, 3.0/8773=2...(7) HB3 PRO 100 - HB2 LEU 12 OK 16 88 - 18 - 3.9/208=7, 2819/4.5=3 HG3 PRO 100 - HB2 LEU 12 OK 12 99 - 12 - 2827/4.5=2, ~8075=1 HG2 PRO 100 - HB2 LEU 12 OK 12 99 - 12 - 2827/4.5=2, ~8075=1 HB VAL 6 - HB2 LEU 12 OK 12 90 - 13 - ~8670=3 HB2 GLU 94 - HB2 LEU 12 OK 12 99 - 12 - 8075/3.1=1 HB3 GLU 63 - HB2 LEU 12 poor 9 79 - 12 - 4.4/208=4, 2850/4.5=1 HB3 GLN 19 - HB2 LEU 12 lone 9 99 - 9 - HB2 LYS 31 - HB2 LEU 12 lone 9 100 - 9 - Peak 10845 from cnoeabs.peaks (8.91, 0.85, 23.88 ppm; 2.99 A): 7 out of 15 assignments used, quality = 0.84: H ALA 24 + QG2 VAL 25 OK 37 97 - 39 - 8938=6, 3.6/8155=6...(13) H ALA 24 + QD1 LEU 12 OK 32 99 - 32 - 8938=5, 3.6/8155=5...(11) H LEU 15 + QG2 VAL 25 OK 25 92 - 28 - 8828/3.2=5, 6152=3...(13) H LEU 15 + QD1 LEU 51 OK 18 86 - 20 - 3.6/8782=3, 10422/2.1=3...(6) H ALA 24 + QD1 LEU 51 OK 17 91 - 19 - 3.6/8155=4, 8938=3...(6) H LEU 15 + QD1 LEU 12 OK 16 95 - 17 - 3.6/8782=2, 6152=2...(6) H ASN 71 + QD1 LEU 51 OK 10 67 - 16 - 4.9/10428=6, 6957/4.6=2...(5) H ASN 71 - QD1 LEU 12 poor 10 77 - 12 - 10846/2.1=3, ~10486=2...(5) H GLY 30 - QD1 LEU 51 poor 8 72 - 11 - ~10425=2, 4.2/11211=2...(4) H TRP 80 - QD1 LEU 12 lone 7 81 - 8 - 10002/2.1=2, ~10004=1 H TRP 80 - QD1 LEU 51 lone 6 71 - 9 - 10422/2.1=2, 7165/3.9=1 H TRP 80 - QG2 VAL 25 lone 5 77 - 6 - 10318/3.2=1 H GLY 30 - QD1 LEU 12 lone 5 82 - 6 - H ASN 71 - QG2 VAL 25 lone 4 74 - 6 - 4.9/10428=1 H GLY 30 - QG2 VAL 25 lone 3 79 - 4 - Peak 10846 from cnoeabs.peaks (8.92, 0.63, 25.54 ppm; 4.94 A): 5 out of 5 assignments used, quality = 0.87: H ALA 24 + QD2 LEU 12 OK 61 100 - 61 - 2.9/8073=11, 4.4/8930=11...(19) H ASN 71 + QD2 LEU 12 OK 36 88 - 41 - 4.7/9877=18, ~10486=5...(12) H LEU 15 + QD2 LEU 12 OK 26 87 - 30 - 4.6/233=7, 4.2/8074=6...(8) H TRP 80 + QD2 LEU 12 OK 22 68 - 32 - 4.5/10835=8, 10002=6...(9) H GLY 30 + QD2 LEU 12 OK 12 92 - 13 - 6990/9877=2, 10845/2.1=1...(6) Peak 10848 from cnoeabs.peaks (8.55, 5.36, 59.20 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.99: H VAL 14 + HA VAL 14 OK 99 99 - 100 - 3.0=100 H ILE 28 - HA VAL 14 OK 26 65 - 40 - 4.0/10770=11, 346/3.0=6...(10) H ILE 67 - HA VAL 14 OK 20 96 - 21 - 346/3.0=5, 352/3.2=4...(5) H GLU 56 - HA VAL 14 OK 18 99 - 18 - 352/3.2=5, 346/3.0=4...(5) Peak 10850 from cnoeabs.peaks (0.80, 5.36, 59.20 ppm; 5.79 A): 4 out of 15 assignments used, quality = 0.99: QG2 ILE 23 + HA VAL 14 OK 88 100 - 88 - ~8084=27, 10770=25...(20) HG2 LYS 52 + HA VAL 14 OK 75 99 - 75 - 10804/3.6=7, 2.9/343=7...(32) QG2 ILE 28 + HA VAL 14 OK 56 92 - 61 - 10770=12, 4.0/10848=5...(25) QG2 VAL 102 + HA VAL 14 OK 46 63 - 73 - ~10219=17, ~8095=15...(17) QD2 LEU 36 - HA VAL 14 OK 41 98 - 42 - ~10852=5, 10804/3.6=4...(21) QD1 ILE 67 - HA VAL 14 OK 31 100 - 31 - 2132/3.0=5, ~2116=3...(10) HB3 LEU 55 - HA VAL 14 OK 26 71 - 36 - ~1669=4, ~10852=4...(12) HG LEU 15 - HA VAL 14 OK 19 59 - 31 - 6152/3.6=5, ~398=3...(12) QD1 ILE 11 - HA VAL 14 OK 18 65 - 27 - ~8735=4, ~8741=4...(10) QG2 VAL 69 - HA VAL 14 OK 16 88 - 18 - 11169/3.2=3, 10804/3.6=2...(5) QD1 LEU 17 - HA VAL 14 OK 12 70 - 17 - ~10303=3, ~8091=2...(5) QG2 ILE 90 - HA VAL 14 OK 10 91 - 11 - 10770=2, 10804/3.6=1, 8140/3.2=1 HB2 LYS 84 - HA VAL 14 lone 5 65 - 8 - ~8090=2, 6152/3.6=1 QD1 LEU 109 - HA VAL 14 lone 5 59 - 8 - ~8090=2, ~8070=1 QG2 VAL 6 - HA VAL 14 lone 4 65 - 6 - Peak 10851 from cnoeabs.peaks (0.27, 5.36, 59.20 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.92: HG2 LYS 98 + HA VAL 14 OK 79 96 - 82 - 10853/3.2=14...(31) QG2 VAL 76 + HA VAL 14 OK 61 84 - 73 - 10854/3.2=19, ~8091=14...(18) Peak 10852 from cnoeabs.peaks (1.77, 0.50, 23.02 ppm; 4.79 A): 3 out of 4 assignments used, quality = 0.92: HB ILE 23 + QG2 VAL 14 OK 85 100 - 85 - 3.0/8084=38, ~8814=18...(16) HB3 LEU 36 + QG2 VAL 14 OK 31 87 - 35 - 8245/2.1=4, ~8244=3...(15) HG LEU 55 + QG2 VAL 14 OK 21 82 - 25 - 4.8/8815=4, 605/8084=2...(8) HB3 PRO 35 - QG2 VAL 14 lone 6 97 - 6 - 605/8084=1, 9132/8085=1 Peak 10853 from cnoeabs.peaks (0.24, 0.95, 22.15 ppm; 4.42 A): 4 out of 6 assignments used, quality = 0.89: HG2 LYS 98 + QG1 VAL 14 OK 67 99 - 68 - 8095/2.1=21, 10851/3.2=7...(22) QG1 VAL 102 + QG1 VAL 14 OK 59 96 - 61 - 8095/2.1=19, 10710=14...(15) HG2 LYS 98 + QG1 VAL 25 OK 10 49 - 21 - 2722/2.1=2, ~8943=2...(6) QG1 VAL 102 + QG1 VAL 25 OK 10 45 - 22 - 10710=4, 8772/2.1=2...(6) QG1 VAL 102 - QG2 THR 74 poor 7 48 - 15 - 10710=3, 2884/2.1=2...(4) HG2 LYS 98 - QG2 THR 74 lone 2 52 - 5 - Peak 10854 from cnoeabs.peaks (0.29, 0.50, 23.02 ppm; 3.05 A): 3 out of 3 assignments used, quality = 0.70: QG2 VAL 76 + QG2 VAL 14 OK 48 100 - 48 - 9955=10, 2.1/8091=8...(14) QG1 VAL 21 + QG2 VAL 14 OK 25 93 - 27 - 2.1/8120=7, 8119=7...(6) HG2 LYS 98 + QG2 VAL 14 OK 24 61 - 39 - 2721=5, 3.0/8812=3...(21) Peak 10855 from cnoeabs.peaks (6.92, 2.36, 42.84 ppm; 6.00 A): 2 out of 9 assignments used, quality = 1.00: H LEU 17 + HB3 LEU 17 OK 100 100 - 100 - 4.0=100 QD PHE 41 + HB3 LEU 17 OK 78 93 - 84 - 9228/3.0=18, 466/3.0=12...(21) HZ PHE 99 - HB3 LEU 17 OK 37 98 - 38 - 3.8/8541=9, 466/3.0=5...(11) HZ3 TRP 48 - HB3 LEU 17 OK 22 93 - 23 - 466/3.0=3, 4.3/8541=3...(10) HE22 GLN 19 - HB3 LEU 17 OK 13 96 - 14 - 442/3.0=2, 482/3.1=2...(5) HE21 GLN 72 - HB3 LEU 17 OK 11 63 - 17 - 5.4/10922=3, ~9886=2...(6) HD22 ASN 108 - HB3 LEU 17 poor 9 68 - 13 - ~10734=2, ~10735=2...(7) H ASP 65 - HB3 LEU 17 poor 8 59 - 13 - 3.6/462=3, ~8854=3...(5) HD2 HIS 7 - HB3 LEU 17 lone 6 65 - 9 - 8683/3.1=2, 8683/3.1=2 Peak 10856 from cnoeabs.peaks (8.37, 1.86, 42.84 ppm; 4.44 A): 4 out of 12 assignments used, quality = 0.94: H ASP 18 + HB2 LEU 17 OK 70 75 - 93 - 4.6=90, 3.9/8848=7...(9) H ALA 73 + HB3 LEU 12 OK 57 85 - 67 - 8488/3.1=17, 3.0/2326=10...(21) H VAL 103 + HB3 LEU 12 OK 38 88 - 44 - 7288=8, 8080/3.1=8...(10) H VAL 103 + HB2 LEU 17 OK 29 100 - 29 - 7288=5, 3.0/2897=4...(12) H ALA 73 - HB2 LEU 17 OK 25 99 - 25 - 3.0/2326=4, 2894/3.1=3...(13) H ILE 77 - HB3 LEU 12 OK 23 73 - 32 - 4.2/2408=5, 8080/3.1=5...(8) H ASP 18 - HB3 LEU 12 OK 20 60 - 33 - 3.6/451=6, 4.6/460=5...(11) H ASP 53 - HB2 LEU 17 OK 18 96 - 18 - 6192/3.0=2, 465/1.8=2...(9) H ASP 53 - HB3 LEU 12 OK 14 82 - 17 - 8080/3.1=2, 6667/1.8=2...(6) H GLU 110 - HB3 LEU 12 OK 13 83 - 16 - 8488/3.1=2, 3.6/11268=2...(5) H ILE 77 - HB2 LEU 17 OK 11 88 - 12 - 4.2/2408=2, 7091=2...(5) H GLU 110 - HB2 LEU 17 lone 7 97 - 7 - Peak 10859 from cnoeabs.peaks (8.66, -0.02, 33.22 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.95: H VAL 21 + HB VAL 21 OK 94 94 - 100 - 4.0=100 H GLY 106 + HB VAL 21 OK 15 100 - 14 - 589/2.1=5, 583/2.1=3...(4) H PHE 104 - HB VAL 21 poor 10 63 - 15 - 8.2/11120=6, 6.5/10511=5 Peak 10860 from cnoeabs.peaks (11.11, 0.31, 20.01 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.58: HE1 TRP 42 + QG1 VAL 21 OK 58 98 - 60 - 10861/2.1=32...(9) Peak 10861 from cnoeabs.peaks (11.11, 0.70, 22.15 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.64: HE1 TRP 42 + QG2 VAL 21 OK 64 100 - 64 - 10860/2.1=41, ~10714=13...(8) Peak 10862 from cnoeabs.peaks (6.91, 0.31, 20.01 ppm; 4.58 A): 4 out of 8 assignments used, quality = 0.79: HZ PHE 99 + QG1 VAL 21 OK 40 91 - 44 - 3.8/10168=12, 10855=8...(8) HH2 TRP 80 + QG1 VAL 21 OK 34 68 - 51 - 2.5/10863=21...(7) H LEU 17 + QG1 VAL 21 OK 32 99 - 33 - 8841/3.2=15, 10865/2.1=8...(6) QD PHE 41 + QG1 VAL 21 OK 22 99 - 22 - 4.6/8880=11, 4.5/8880=5...(5) HZ3 TRP 48 - QG1 VAL 21 lone 8 81 - 10 - 6.4/8118=2, 2.5/8875=2 H ASP 65 - QG1 VAL 21 lone 7 77 - 8 - 4.6/8418=2, 8413=1 H TRP 60 - QG1 VAL 21 lone 6 73 - 8 - HE22 GLN 19 - QG1 VAL 21 lone 3 85 - 4 - 1.7/8876=1 Peak 10863 from cnoeabs.peaks (6.80, 0.31, 20.01 ppm; 4.18 A): 2 out of 6 assignments used, quality = 0.85: HZ2 TRP 80 + QG1 VAL 21 OK 69 99 - 70 - ~8882=15, ~8879=14...(14) HD1 TRP 42 + QG1 VAL 21 OK 52 79 - 66 - 2.6/10860=31, ~10861=18...(9) HZ PHE 41 - QG1 VAL 21 lone 5 71 - 8 - 3.8/10862=3, 8.2/8880=2, ~8698=1 HD21 ASN 71 - QG1 VAL 21 lone 2 100 - 2 - HE21 GLN 86 - QG1 VAL 21 lone 1 63 - 2 - HD21 ASN 87 - QG1 VAL 21 lone 1 88 - 1 - Peak 10864 from cnoeabs.peaks (8.44, 0.70, 22.15 ppm; 3.66 A): 4 out of 8 assignments used, quality = 0.78: H ALA 22 + QG2 VAL 21 OK 64 90 - 71 - 4.3=62, 576/3.2=13, ~10310=7 H ASN 78 + QG2 VAL 21 OK 22 94 - 23 - 3.6/8870=13, 6707/2.1=5...(4) H LEU 55 + QG2 VAL 21 OK 12 99 - 12 - 6707/2.1=2, 4.5/592=2...(4) H ASP 82 + QG2 VAL 21 OK 11 84 - 13 - 3.0/590=2, 576/3.2=2...(7) H THR 74 - QG2 VAL 21 poor 8 59 - 13 - 4.0/8500=3, 3.6/8871=2 H ASP 18 - QG2 VAL 21 lone 7 70 - 10 - 4.6/10865=3, 3.6/8873=3...(4) H TRP 48 - QG2 VAL 21 lone 6 91 - 6 - 4.0/8870=2, 8601/8870=1 H HIS 7 - QG2 VAL 21 lone 2 59 - 4 - Peak 10865 from cnoeabs.peaks (6.91, 0.70, 22.15 ppm; 5.49 A): 5 out of 8 assignments used, quality = 0.90: H LEU 17 + QG2 VAL 21 OK 55 99 - 56 - 8841/3.2=21...(11) HZ PHE 99 + QG2 VAL 21 OK 48 91 - 53 - 10862/2.1=12, 5.9/8873=9...(12) HH2 TRP 80 + QG2 VAL 21 OK 46 68 - 68 - 5.0/8882=27, ~10863=19...(9) QD PHE 41 + QG2 VAL 21 OK 13 99 - 14 - 10862/2.1=7...(3) HZ3 TRP 48 + QG2 VAL 21 OK 11 81 - 14 - 6.4/8870=3, 10862/2.1=2...(4) H TRP 60 - QG2 VAL 21 lone 6 73 - 8 - 10862/2.1=2 H ASP 65 - QG2 VAL 21 lone 5 77 - 6 - 10862/2.1=2 HE22 GLN 19 - QG2 VAL 21 lone 5 85 - 5 - ~8876=1 Peak 10866 from cnoeabs.peaks (1.30, 0.20, 23.38 ppm; 5.27 A): 3 out of 8 assignments used, quality = 0.94: HB2 LYS 13 + QB ALA 24 OK 89 99 - 90 - 8795=32, 1.8/8797=32...(13) HG12 ILE 28 + QB ALA 24 OK 28 82 - 34 - 1.8/10312=5, 3.9/656=4...(12) HB3 LYS 98 + QB ALA 24 OK 24 98 - 24 - 1.8/10313=2, 265/8797=2...(9) HG2 ARG 66 - QB ALA 24 OK 23 100 - 23 - 1.8/10313=2, 2.9/10867=2...(11) HG3 LYS 88 - QB ALA 24 OK 12 87 - 13 - ~10314=2, 3.9/8146=2...(6) HG2 LYS 58 - QB ALA 24 OK 10 96 - 11 - 265/8797=1, 320/10316=1 HB ILE 61 - QB ALA 24 lone 4 87 - 4 - QB ALA 93 - QB ALA 24 lone 3 96 - 3 - Peak 10867 from cnoeabs.peaks (1.60, 0.20, 23.38 ppm; 6.00 A): 2 out of 17 assignments used, quality = 0.96: HB3 LYS 13 + QB ALA 24 OK 94 100 - 94 - 8797=33, 1.8/8795=31...(14) HB ILE 28 + QB ALA 24 OK 40 91 - 44 - 3.0/10866=6, 3.0/656=5...(14) HB2 LEU 55 - QB ALA 24 OK 30 100 - 30 - ~6295=4, 8941/2.9=4...(10) HB ILE 11 - QB ALA 24 OK 29 73 - 40 - ~8954=5, ~8061=4...(13) HB2 ARG 66 - QB ALA 24 OK 28 99 - 28 - 2.9/10866=5, ~6295=3...(10) HB2 LEU 70 - QB ALA 24 OK 26 100 - 26 - 2212/2.9=5, ~2237=4...(7) HG LEU 36 - QB ALA 24 OK 23 71 - 32 - 2.1/10313=5, ~6293=4...(11) HG13 ILE 67 - QB ALA 24 OK 22 100 - 22 - ~9742=4, 8941/2.9=3...(6) HB2 GLN 50 - QB ALA 24 OK 18 84 - 22 - 4.5/8972=5, ~8939=3...(7) HD2 LYS 58 - QB ALA 24 OK 14 90 - 16 - 3.0/10866=2, 9572/3.5=2...(5) HG13 ILE 77 - QB ALA 24 poor 10 84 - 12 - ~8937=5, 8941/2.9=1 QB ALA 62 - QB ALA 24 poor 9 88 - 10 - 9646/9194=2...(3) HD2 LYS 31 - QB ALA 24 lone 5 85 - 6 - HD3 LYS 31 - QB ALA 24 lone 5 85 - 6 - HB2 ARG 44 - QB ALA 24 lone 5 90 - 5 - HG2 ARG 44 - QB ALA 24 lone 4 84 - 4 - HG3 ARG 44 - QB ALA 24 lone 4 81 - 4 - Peak 10868 from cnoeabs.peaks (1.10, 1.97, 31.64 ppm; 3.96 A): 4 out of 35 assignments used, quality = 0.96: QG2 THR 8 + HB2 GLN 27 OK 59 91 - 66 - 8686/3.0=17, 8032/3.0=16...(11) QG2 THR 8 + HB3 GLN 27 OK 59 90 - 66 - 8686/3.0=17, 8032/3.0=16...(11) HB2 LEU 51 + HB VAL 69 OK 52 80 - 65 - 10474/2.1=12, ~11169=9...(24) HG LEU 51 + HB VAL 69 OK 49 79 - 62 - ~11169=13, 10474/2.1=11...(21) HB2 LEU 51 - HB2 GLN 27 OK 22 100 - 22 - 10327/3.0=4, 10325/4.5=4...(7) HB2 LEU 51 - HB3 GLN 27 OK 22 100 - 22 - 10327/3.0=4, 10325/4.5=4...(7) HG LEU 51 - HB2 GLN 27 OK 21 100 - 21 - 10327/3.0=4, 10325/4.5=4...(5) HG LEU 51 - HB3 GLN 27 OK 21 100 - 21 - 10327/3.0=4, 10325/4.5=4...(5) HD3 LYS 98 - HB VAL 69 OK 18 78 - 23 - 10474/2.1=4, ~11169=3...(10) HG3 ARG 66 - HB VAL 69 OK 15 59 - 25 - 3.8/2031=5, 10474/2.1=4...(9) HB VAL 14 - HB2 GLN 27 OK 13 94 - 14 - 8168/4.5=3, 10327/3.0=2...(4) HB VAL 14 - HB3 GLN 27 OK 13 94 - 14 - 8168/4.5=3, 10327/3.0=2...(4) HG3 ARG 66 - HB2 GLN 27 poor 9 82 - 11 - 2069/4.6=1, 3.8/2031=1 HG3 ARG 66 - HB3 GLN 27 poor 9 82 - 11 - 2069/4.6=1, 3.8/2031=1 QG2 THR 8 - HB VAL 69 poor 9 67 - 13 - 10474/2.1=3, 8022/4.4=2, 8031=2 HD3 LYS 98 - HB2 GLN 27 lone 8 99 - 8 - 10327/3.0=2, 8168/4.5=1 HD3 LYS 98 - HB3 GLN 27 lone 8 99 - 8 - 10327/3.0=2, 8168/4.5=1 QG2 THR 8 - HB3 PRO 100 poor 6 48 - 13 - 8028/3.0=2, 10280/2.3=2...(5) QG2 THR 8 - HB2 LYS 31 lone 5 76 - 6 - 8031=1 QG2 THR 5 - HB2 LYS 31 lone 5 64 - 7 - 3.2/8661=2 HB VAL 14 - HB VAL 69 lone 4 71 - 6 - ~11169=2, 10474/2.1=1 HG3 ARG 66 - HB2 LYS 31 lone 4 68 - 6 - QG2 THR 5 - HB3 GLN 27 lone 3 79 - 4 - QG2 THR 5 - HB2 GLN 27 lone 3 79 - 4 - HG LEU 51 - HB2 LYS 31 lone 3 88 - 3 - HB2 LEU 51 - HB2 LYS 31 lone 3 89 - 3 - QG2 THR 5 - HB VAL 69 lone 2 56 - 3 - HD3 LYS 98 - HB2 LYS 31 lone 1 87 - 1 - HB2 LEU 51 - HB3 PRO 100 lone 1 59 - 2 - HG LEU 51 - HB3 PRO 100 lone 1 58 - 2 - HB VAL 14 - HB2 LYS 31 lone 1 80 - 1 - HG3 ARG 66 - HB3 PRO 100 lone 1 42 - 2 - HB VAL 14 - HB3 PRO 100 lone 1 51 - 2 - HD3 LYS 98 - HB3 PRO 100 lone 1 57 - 1 - QG2 THR 5 - HB3 PRO 100 lone 1 40 - 2 - Peak 10869 from cnoeabs.peaks (1.06, 4.24, 60.60 ppm; 4.45 A): 5 out of 8 assignments used, quality = 0.91: HG12 ILE 11 + HA VAL 29 OK 63 95 - 66 - 9061/3.2=12, 8196/3.2=8...(23) QG2 THR 8 + HA VAL 29 OK 59 93 - 64 - 8030/3.2=22, 9061/3.2=19...(9) HG12 ILE 11 + HA VAL 102 OK 16 67 - 24 - 3.2/8061=3, 2.1/8062=2...(7) HB3 GLN 50 + HA VAL 29 OK 16 68 - 23 - 3.0/10414=3, 3.0/10415=3...(10) HB2 LEU 51 + HA VAL 29 OK 13 59 - 21 - 8196/3.2=4, 9061/3.2=4...(9) QG2 THR 8 - HA VAL 102 poor 9 65 - 15 - 8693/3.0=4, 8690/3.2=2...(5) HB2 LEU 51 - HA VAL 102 poor 7 38 - 17 - ~8527=2, ~10303=2...(6) HB3 GLN 50 - HA VAL 102 poor 5 44 - 10 - 3.0/10414=1, 4.0/6581=1...(5) Peak 10871 from cnoeabs.peaks (1.62, 1.15, 24.55 ppm; 3.14 A): 5 out of 13 assignments used, quality = 0.94: HD2 LYS 58 + QD1 LEU 36 OK 73 100 - 73 - 1.8/10873=19...(31) HB2 LEU 55 + QD1 LEU 36 OK 44 92 - 48 - 3.1/8250=7, 1.8/1062=5...(19) HB2 ARG 66 + QD1 LEU 36 OK 30 68 - 44 - 3.4/8243=5, 3.9/1064=4...(20) HB ILE 11 + QD1 LEU 36 OK 24 100 - 24 - 4.4/9142=3, 8757=2...(9) HB ILE 28 + QD1 LEU 36 OK 24 100 - 24 - 3.0/9170=3, 10872/2.1=2...(5) HB3 LYS 13 - QD1 LEU 36 OK 24 87 - 28 - 268=3, 1.8/256=2...(11) HD3 LYS 31 - QD1 LEU 36 OK 19 100 - 19 - 3.0/10873=3, 10872/2.1=2...(6) HD2 LYS 31 - QD1 LEU 36 OK 19 100 - 19 - 3.0/10873=3, 10872/2.1=2...(6) HB2 LEU 70 - QD1 LEU 36 OK 18 94 - 19 - 1.8/8253=2, 10872/2.1=2, ~9169=1 HG13 ILE 67 - QD1 LEU 36 OK 14 84 - 17 - 2.1/8428=3, 10872/2.1=1, ~2122=1 HB2 ARG 44 - QD1 LEU 36 OK 12 100 - 12 - 1265/2.1=1, 10872/2.1=1 HB2 GLN 50 - QD1 LEU 36 OK 12 100 - 12 - 3.0/8254=2, 10872/2.1=1...(4) HB3 PRO 43 - QD1 LEU 36 lone 6 95 - 6 - Peak 10872 from cnoeabs.peaks (1.63, 0.79, 25.52 ppm; 3.72 A): 4 out of 12 assignments used, quality = 0.96: HD2 LYS 58 + QD2 LEU 36 OK 82 99 - 83 - 1.8/10874=17, ~10873=14...(35) HB2 LEU 55 + QD2 LEU 36 OK 49 81 - 61 - 3.1/8248=11, 3.0/9162=6...(27) HB ILE 28 + QD2 LEU 36 OK 35 98 - 36 - 3.0/8247=4, 10871/2.1=3...(15) HB ILE 11 + QD2 LEU 36 OK 35 100 - 35 - 4.0/9145=4, 8757/2.1=4...(14) HD3 LYS 31 - QD2 LEU 36 OK 27 99 - 27 - 3.0/10874=4, 4.7/9095=3...(7) HD2 LYS 31 - QD2 LEU 36 OK 27 99 - 27 - 3.0/10874=4, 4.7/9095=3...(7) HB3 LYS 13 - QD2 LEU 36 OK 25 73 - 34 - 3.0/1055=4, 3.0/1055=4...(13) HB2 LEU 70 - QD2 LEU 36 OK 23 84 - 27 - 1.8/9169=3, 10871/2.1=2...(9) HG13 ILE 67 - QD2 LEU 36 OK 19 70 - 27 - ~8428=3, 1.8/2122=2...(8) HB2 GLN 50 - QD2 LEU 36 OK 17 100 - 16 - 3.0/10351=3, 3.0/9162=2...(5) HB2 ARG 44 - QD2 LEU 36 OK 16 99 - 16 - 10871/2.1=2, 1265/2.1=1...(6) HB3 PRO 43 - QD2 LEU 36 lone 10 99 - 10 - Peak 10873 from cnoeabs.peaks (1.35, 1.15, 24.55 ppm; 3.05 A): 4 out of 10 assignments used, quality = 0.83: HD3 LYS 58 + QD1 LEU 36 OK 72 99 - 73 - 3.0/8242=11...(31) HG3 LYS 31 + QD1 LEU 36 OK 18 94 - 20 - 10874/2.1=4, 3.0/8253=2...(5) QB ALA 64 + QD1 LEU 36 OK 13 88 - 15 - 10874/2.1=3, 8409/2.1=2 HG LEU 83 + QD1 LEU 36 OK 13 100 - 13 - 10874/2.1=3, ~10570=1, ~10569=1 HG3 LYS 88 - QD1 LEU 36 lone 6 75 - 7 - 3.8/8243=2, 3.8/8243=2 HB2 LYS 88 - QD1 LEU 36 lone 5 59 - 8 - 4.8/8243=1, 4.8/8243=1 HG LEU 17 - QD1 LEU 36 lone 4 75 - 5 - 4.3/9158=1 HD3 LYS 84 - QD1 LEU 36 lone 4 93 - 4 - HG3 LYS 84 - QD1 LEU 36 lone 3 88 - 4 - QB ALA 3 - QD1 LEU 36 lone 1 71 - 1 - Peak 10874 from cnoeabs.peaks (1.35, 0.79, 25.52 ppm; 3.62 A): 4 out of 10 assignments used, quality = 0.92: HD3 LYS 58 + QD2 LEU 36 OK 83 100 - 83 - 10873/2.1=21...(34) HG3 LYS 31 + QD2 LEU 36 OK 27 96 - 28 - 10873/2.1=5, 3.9/9095=3...(9) QB ALA 64 + QD2 LEU 36 OK 22 92 - 24 - 8407=4, 10873/2.1=4...(8) HG LEU 83 + QD2 LEU 36 OK 21 100 - 20 - 2.1/10570=4, 10873/2.1=4...(6) HB2 LYS 88 - QD2 LEU 36 poor 9 65 - 13 - 3.0/10076=2, 4.8/9166=2...(5) HG3 LYS 88 - QD2 LEU 36 poor 9 70 - 12 - 3.8/9166=2, 10076=2...(4) HD3 LYS 84 - QD2 LEU 36 lone 6 96 - 6 - 10873/2.1=1 HG LEU 17 - QD2 LEU 36 lone 6 81 - 7 - 4.3/9160=2, 10873/2.1=1 HG3 LYS 84 - QD2 LEU 36 lone 6 92 - 6 - 10873/2.1=1 QB ALA 3 - QD2 LEU 36 lone 1 77 - 1 - Peak 10876 from cnoeabs.peaks (0.20, 6.60, 133.14 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.95: QB ALA 24 + QD TYR 39 OK 95 99 - 96 - 8147=50, 9199/3.7=41...(11) QG1 VAL 102 - QD TYR 39 OK 25 85 - 29 - 8279/4.6=6, 3.2/10741=4...(9) Peak 10878 from cnoeabs.peaks (9.07, 7.13, 132.58 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.99: H PHE 40 + QD PHE 40 OK 99 99 - 100 - 4.5=100 Peak 10879 from cnoeabs.peaks (9.29, 7.13, 132.58 ppm; 5.89 A): 2 out of 3 assignments used, quality = 0.97: H PHE 41 + QD PHE 40 OK 94 94 - 100 - 4.6=100 H TRP 42 + QD PHE 40 OK 55 98 - 56 - 4.6/6497=28, 1139/2.5=10...(7) H LEU 36 - QD PHE 40 OK 44 96 - 46 - ~10371=9, 3.6/5555=7...(11) Peak 10881 from cnoeabs.peaks (8.27, 7.07, 130.15 ppm; 5.51 A): 2 out of 6 assignments used, quality = 0.78: H SER 38 + QE PHE 40 OK 73 100 - 73 - 8269=19, 4.0/8265=16...(10) H SER 38 + QE PHE 99 OK 19 81 - 23 - 3.9/8272=5, 8269=5...(6) H ALA 93 - QE PHE 40 lone 6 100 - 6 - H THR 33 - QE PHE 40 lone 4 73 - 6 - 4.0/10400=2 H ALA 93 - QE PHE 99 lone 3 81 - 4 - H THR 33 - QE PHE 99 lone 2 53 - 3 - Peak 10882 from cnoeabs.peaks (8.81, 2.66, 41.01 ppm; 5.30 A): 6 out of 15 assignments used, quality = 0.93: H ILE 23 + HB2 PHE 40 OK 62 99 - 63 - 8895/4.1=37...(5) H GLU 63 + HB3 ASP 65 OK 43 81 - 54 - 3.7/8390=20, 6840/4.0=17...(6) H ALA 64 + HB3 ASP 65 OK 33 54 - 61 - 6837/4.0=19, 2.9/9691=19...(7) H GLU 63 + HB2 PHE 40 OK 28 96 - 29 - 3.7/8390=6, 4.6/9690=5...(10) H ILE 23 + HB3 ASP 65 OK 17 86 - 20 - 8924/3.0=4, 6840/4.0=4...(6) H ALA 64 + HB2 PHE 40 OK 15 68 - 23 - 2.9/9691=7, 9690=6...(6) H ILE 90 - HB2 PHE 40 poor 9 85 - 10 - 8562/4.1=3 H ILE 23 - HB2 ASP 82 poor 9 85 - 10 - 8895/1124=2, 4.9/8916=2...(4) H GLU 63 - HB2 ASP 82 poor 9 80 - 11 - 4.6/9690=2, 3.7/8390=2 H ILE 90 - HB3 ASP 65 lone 6 70 - 8 - 6840/4.0=3 H ALA 64 - HB2 ASP 82 poor 5 53 - 10 - 2.9/9691=3, 9690=3, 4.6/6847=1 H LYS 13 - HB3 ASP 65 poor 5 45 - 11 - 6852/4.6=5, 6842/4.0=2 H ILE 90 - HB2 ASP 82 lone 2 69 - 3 - H LYS 13 - HB2 PHE 40 lone 2 57 - 4 - H LYS 13 - HB2 ASP 82 lone 1 44 - 2 - Peak 10883 from cnoeabs.peaks (1.01, 7.13, 132.58 ppm; 5.98 A): 4 out of 5 assignments used, quality = 0.97: HB3 GLN 50 + QD PHE 40 OK 73 90 - 81 - 4.5/9389=17, 3.0/9388=17...(16) QG2 THR 37 + QD PHE 40 OK 70 97 - 73 - 8265/2.2=18, ~9173=18...(13) HG12 ILE 11 + QD PHE 40 OK 40 58 - 70 - 2.1/8904=13, ~9214=11...(21) QG1 VAL 25 + QD PHE 40 OK 40 68 - 59 - 2.1/9218=9, 10400/2.2=9...(18) QG2 THR 33 - QD PHE 40 OK 21 99 - 21 - 10767/3.8=2, 10400/2.2=2...(4) Peak 10884 from cnoeabs.peaks (0.76, 7.13, 132.58 ppm; 5.96 A): 2 out of 11 assignments used, quality = 0.97: QD1 ILE 23 + QD PHE 40 OK 87 99 - 87 - 2.1/8903=30, 2.1/8902=22...(19) QD1 ILE 11 + QD PHE 40 OK 76 99 - 77 - 2.1/10754=14, 8904=13...(20) HB3 LEU 55 - QD PHE 40 OK 44 98 - 45 - 3.0/8902=8, 1.8/10752=5...(18) QG2 VAL 69 - QD PHE 40 OK 38 90 - 43 - 4.0/10748=4, 9807/2.5=4...(17) QD2 LEU 36 - QD PHE 40 OK 37 72 - 52 - 4.7/10879=7, 9160/3.7=6...(14) QG2 ILE 28 - QD PHE 40 OK 28 86 - 33 - 2.1/10752=4, 3.2/9224=4...(11) HG2 LYS 52 - QD PHE 40 OK 21 66 - 32 - 2.9/10759=5, ~9429=3...(11) QG1 VAL 29 - QD PHE 40 OK 19 99 - 19 - 3.2/9224=2, ~9223=1...(5) QD2 LEU 109 - QD PHE 40 OK 18 99 - 18 - 4.0/9288=3, 2.1/9220=2 QG2 ILE 90 - QD PHE 40 OK 13 87 - 15 - ~11237=2, ~10885=2, 9209/4.5=1 QG2 VAL 29 - QD PHE 40 OK 12 70 - 17 - 3.2/9224=2, ~9223=1, ~9222=1 Peak 10886 from cnoeabs.peaks (1.24, 2.66, 41.01 ppm; 5.65 A): 2 out of 27 assignments used, quality = 0.95: HG13 ILE 23 + HB2 PHE 40 OK 91 99 - 91 - 8905/4.1=33, 8903/2.5=28...(17) HB2 LEU 83 + HB2 ASP 82 OK 49 88 - 56 - 4.0/10374=18...(9) HB ILE 61 - HB3 ASP 65 OK 32 52 - 61 - 2.1/8373=20, ~8372=18...(7) HD2 LYS 52 - HB2 PHE 40 OK 30 100 - 30 - 8305/8307=4, 8281/4.1=4...(11) HG12 ILE 28 - HB2 PHE 40 OK 29 71 - 41 - ~9043=9, 9040/3.0=8...(12) HB2 LEU 83 - HB2 PHE 40 OK 24 100 - 24 - 3.1/10577=5, 4.0/10524=4...(9) HG12 ILE 67 - HB3 ASP 65 OK 21 85 - 25 - 10470/4.6=10, ~8436=4...(8) HD2 LYS 52 - HB3 ASP 65 OK 19 87 - 22 - 9427/4.6=10, 3.4/9216=1, ~8851=1 HB3 LEU 15 - HB2 PHE 40 OK 16 98 - 16 - 8281/4.1=5, ~475=1...(5) HG13 ILE 23 - HB3 ASP 65 OK 16 87 - 18 - 8905/1124=3, 1.8/8915=3...(6) HG13 ILE 23 - HB2 ASP 82 OK 15 86 - 17 - 10539/4.3=3, 8916=3...(7) HG2 LYS 84 - HB2 ASP 82 OK 14 60 - 24 - 5.1/10372=6, 4.0/3213=4...(7) HB ILE 61 - HB2 PHE 40 OK 12 65 - 19 - 2.1/8373=6, 4.4/9653=5...(4) HD2 LYS 84 - HB2 ASP 82 OK 12 51 - 24 - 6.2/10372=4, 5.4/3213=3...(10) HG2 LYS 84 - HB2 PHE 40 OK 11 75 - 15 - 5.1/10372=2, 4.0/3213=1...(4) HG12 ILE 67 - HB2 PHE 40 OK 11 99 - 11 - 8281/4.1=2, 8305/8307=1 HD2 LYS 52 - HB2 ASP 82 OK 10 86 - 12 - 10539/4.3=2 HD2 LYS 84 - HB2 PHE 40 poor 10 65 - 15 - 6.2/10372=2, 5.4/3213=1...(4) HB2 LEU 83 - HB3 ASP 65 lone 8 89 - 9 - 3.1/10577=2, 4.0/10524=1 HB3 LEU 15 - HB2 ASP 82 lone 6 83 - 7 - 11188/4.0=2, 10539/4.3=1 HG12 ILE 28 - HB3 ASP 65 lone 5 57 - 8 - HG12 ILE 67 - HB2 ASP 82 lone 4 84 - 5 - 10539/4.3=2 HB3 LEU 15 - HB3 ASP 65 lone 4 84 - 5 - HG2 LYS 84 - HB3 ASP 65 lone 4 61 - 7 - 10665/4.0=1 HD2 LYS 84 - HB3 ASP 65 lone 3 52 - 6 - HB ILE 61 - HB2 ASP 82 lone 3 51 - 5 - 4.4/9653=1, 2.1/8284=1 HG12 ILE 28 - HB2 ASP 82 lone 3 56 - 4 - Peak 10887 from cnoeabs.peaks (1.71, 2.66, 41.01 ppm; 6.00 A): 3 out of 21 assignments used, quality = 0.97: HG12 ILE 23 + HB2 PHE 40 OK 90 100 - 91 - 8906/4.1=29, ~8903=24...(16) HB VAL 25 + HB2 PHE 40 OK 44 100 - 45 - 2.1/8950=9, 9218/2.5=9...(9) HB3 LEU 36 + HB2 PHE 40 OK 43 71 - 60 - 3.0/10371=9, 9155/3.0=7...(17) HB3 ARG 66 - HB3 ASP 65 OK 37 89 - 42 - 3.9/6857=26, 8370/8373=3...(6) HG LEU 55 - HB2 PHE 40 OK 37 77 - 47 - 8906/4.1=9, 8902/2.5=8...(12) HB3 ARG 66 - HB2 PHE 40 OK 35 100 - 35 - 3.9/6857=7, 9218/2.5=5...(10) HB3 LYS 88 - HB2 PHE 40 OK 21 87 - 25 - 9218/2.5=3, ~10771=3...(11) HG12 ILE 23 - HB3 ASP 65 OK 20 87 - 23 - 6860/4.6=3, 8915=3...(9) HG LEU 55 - HB3 ASP 65 OK 18 62 - 29 - 6860/4.6=9, 2.1/8284=5...(7) HB VAL 25 - HB3 ASP 65 OK 17 88 - 19 - 8970/4.6=7, 2.1/8950=3...(4) HB3 LEU 36 - HB3 ASP 65 OK 14 57 - 25 - 1040/4.6=9, 3.0/10371=1...(5) HG12 ILE 23 - HB2 ASP 82 OK 14 86 - 16 - 1.8/8916=3, 8915=2...(5) HB2 GLN 96 - HB2 PHE 40 OK 11 99 - 11 - 9218/2.5=2, ~10757=2 HB3 LYS 88 - HB3 ASP 65 poor 10 71 - 14 - 8970/4.6=6 HB3 LYS 88 - HB2 ASP 82 poor 9 70 - 13 - 10073/10577=4...(3) HB3 ARG 66 - HB2 ASP 82 lone 8 88 - 9 - 3.9/6857=2 HG LEU 55 - HB2 ASP 82 poor 7 61 - 11 - 2.1/8284=2, 8915=1, 4.8/10375=1 HB2 GLN 96 - HB3 ASP 65 lone 7 86 - 8 - 6860/4.6=3, 9689/9690=1 HB VAL 25 - HB2 ASP 82 lone 6 87 - 7 - HB3 LEU 36 - HB2 ASP 82 lone 6 56 - 10 - 3.0/10371=2, ~10370=2 HB2 GLN 96 - HB2 ASP 82 lone 5 85 - 6 - 4.6/10372=1 Peak 10888 from cnoeabs.peaks (0.85, 2.66, 41.01 ppm; 5.67 A): 4 out of 42 assignments used, quality = 0.98: QD1 LEU 51 + HB2 PHE 40 OK 74 100 - 74 - ~10910=12, 10909/1.8=12...(16) QG2 ILE 11 + HB2 PHE 40 OK 72 100 - 72 - ~9214=9, 3.2/9216=9...(22) HD2 LYS 98 + HB2 PHE 40 OK 54 96 - 56 - ~9219=8, ~10759=8...(15) QG2 VAL 25 + HB2 PHE 40 OK 48 100 - 48 - 2.1/8950=9, ~9218=6...(12) QD2 LEU 17 - HB2 PHE 40 OK 40 99 - 40 - 483/3.0=5, ~459=4...(14) QD1 LEU 17 - HB2 PHE 40 OK 37 96 - 39 - 475/3.0=5, ~459=4...(14) HD2 LYS 98 - HB3 ASP 65 OK 30 82 - 36 - 8852/3.0=3, ~2005=3...(18) QG2 ILE 11 - HB3 ASP 65 OK 24 89 - 27 - 4.0/6083=5, 2.9/8917=3...(12) QG2 VAL 102 - HB2 PHE 40 OK 18 98 - 19 - 9210/4.1=2, 9220/2.5=2...(9) HB2 LYS 84 - HB2 ASP 82 OK 18 82 - 22 - 4.0/10372=7, 3.0/3213=4...(8) QD1 LEU 12 - HB2 PHE 40 OK 17 100 - 17 - 9210/4.1=2, 10909/1.8=2...(6) HG LEU 15 - HB2 PHE 40 OK 17 99 - 18 - 9210/4.1=4, 475/3.0=2...(5) QG2 VAL 25 - HB3 ASP 65 OK 15 88 - 17 - 8969/4.6=3, 2.1/8950=3...(5) HB2 LYS 84 - HB2 PHE 40 OK 14 97 - 15 - 4.0/10372=2, 3.0/3213=2...(4) QD1 LEU 51 - HB3 ASP 65 OK 14 88 - 16 - 8969/4.6=4, 10908=1, 8852/3.0=1 QD2 LEU 17 - HB3 ASP 65 OK 14 86 - 16 - 11147/4.0=3, 8852/3.0=2, ~8851=1 QD1 LEU 109 - HB2 PHE 40 OK 13 99 - 13 - 9220/2.5=1, ~10884=1...(6) QD1 LEU 17 - HB3 ASP 65 OK 11 81 - 13 - 10938/4.0=1, ~8851=1...(4) QD1 LEU 12 - HB3 ASP 65 OK 10 88 - 12 - 8969/4.6=2 QG1 VAL 103 - HB2 ASP 82 poor 10 77 - 13 - ~2901=2, ~10725=2, 2906/3.0=1 QG2 VAL 102 - HB3 ASP 65 lone 8 84 - 9 - 11147/4.0=1 HG LEU 15 - HB3 ASP 65 lone 6 85 - 7 - QG1 VAL 103 - HB3 ASP 65 lone 6 78 - 8 - QG1 VAL 6 - HB2 PHE 40 lone 6 99 - 6 - QG2 ILE 11 - HB2 ASP 82 lone 6 88 - 7 - QG1 VAL 103 - HB2 PHE 40 lone 6 93 - 6 - HB2 LYS 84 - HB3 ASP 65 lone 6 83 - 7 - QG2 VAL 6 - HB2 PHE 40 lone 6 97 - 6 - QG2 VAL 25 - HB2 ASP 82 lone 6 87 - 6 - QD1 LEU 51 - HB2 ASP 82 lone 5 87 - 6 - QD1 LEU 17 - HB2 ASP 82 lone 5 80 - 6 - 11190/4.0=2 HG LEU 15 - HB2 ASP 82 lone 5 84 - 6 - 11190/4.0=1 QD2 LEU 17 - HB2 ASP 82 lone 5 85 - 5 - QG1 VAL 6 - HB2 ASP 82 lone 4 85 - 5 - QD1 LEU 12 - HB2 ASP 82 lone 4 87 - 5 - QD1 LEU 109 - HB3 ASP 65 lone 4 85 - 5 - QD1 LEU 109 - HB2 ASP 82 lone 4 84 - 5 - QG2 VAL 6 - HB2 ASP 82 lone 4 82 - 5 - HD2 LYS 98 - HB2 ASP 82 lone 4 81 - 4 - QG2 VAL 102 - HB2 ASP 82 lone 4 83 - 4 - QG1 VAL 6 - HB3 ASP 65 lone 3 86 - 4 - QG2 VAL 6 - HB3 ASP 65 lone 3 83 - 4 - Peak 10889 from cnoeabs.peaks (4.59, 7.09, 128.43 ppm; 6.00 A): 5 out of 5 assignments used, quality = 0.93: HB THR 37 + HZ PHE 40 OK 80 100 - 80 - 2.1/10767=21...(12) HA ILE 11 + HZ PHE 40 OK 32 85 - 37 - 10881/3.8=8, 10395/2.2=7...(10) HA THR 8 + HZ PHE 40 OK 25 100 - 25 - ~8025=5, 10881/3.8=5...(6) HA PHE 41 + HZ PHE 40 OK 20 93 - 22 - 10881/3.8=8, 10395/2.2=5...(4) HA ASN 71 + HZ PHE 40 OK 15 100 - 14 - 10395/2.2=3, 10881/3.8=2 Peak 10890 from cnoeabs.peaks (4.24, 7.07, 130.15 ppm; 6.00 A): 4 out of 20 assignments used, quality = 0.99: HA SER 38 + QE PHE 40 OK 82 100 - 82 - 3.0/10881=27...(16) HA ALA 47 + QE PHE 40 OK 73 98 - 75 - ~9289=26, 9288/2.2=25...(9) HA ALA 24 + QE PHE 40 OK 63 97 - 65 - 8973/6.5=25, 8966/2.2=25...(10) HA VAL 102 + QE PHE 99 OK 54 81 - 66 - ~10916=15, ~10196=12...(14) HA ILE 28 - QE PHE 40 OK 30 97 - 31 - 3.0/9030=5, 9224/2.2=4...(9) HA SER 38 - QE PHE 99 OK 25 81 - 31 - 3.0/10881=7, 3.0/8272=6...(6) HA VAL 102 - QE PHE 40 OK 19 100 - 19 - 9224/2.2=2, 9221/6.5=2...(7) HB THR 74 - QE PHE 40 OK 19 98 - 19 - ~10893=2, 2339/9173=2...(6) HA VAL 29 - QE PHE 40 OK 17 100 - 17 - 9224/2.2=2, 9223/4.4=2...(6) HB THR 74 - QE PHE 99 OK 15 77 - 20 - ~10917=2, 3.0/9922=2...(9) HA LEU 109 - QE PHE 40 OK 14 90 - 15 - 9288/2.2=4, 8310/4.4=2...(5) HA ALA 24 - QE PHE 99 OK 11 76 - 15 - 8955/10870=4, ~10916=3 HA ILE 28 - QE PHE 99 OK 10 76 - 13 - 3.0/9030=4, ~8898=1, 3.9/10400=1 HA HIS 59 - QE PHE 40 poor 9 77 - 11 - 1852/2.2=3, 9223/4.4=1 HA VAL 29 - QE PHE 99 lone 6 81 - 7 - HA3 GLY 106 - QE PHE 40 lone 4 100 - 4 - HA ALA 47 - QE PHE 99 lone 4 78 - 5 - HA LEU 109 - QE PHE 99 lone 3 68 - 5 - HA HIS 59 - QE PHE 99 lone 3 56 - 5 - ~10445=2 HA3 GLY 106 - QE PHE 99 lone 2 81 - 2 - Peak 10891 from cnoeabs.peaks (2.35, 7.09, 128.43 ppm; 5.15 A): 4 out of 10 assignments used, quality = 0.90: HG2 GLU 54 + HZ PHE 40 OK 81 100 - 81 - 1.8/8337=17, 8338=15...(21) HG2 GLU 75 + HZ PHE 40 OK 23 81 - 29 - ~9945=5, 3.0/10765=3...(12) HB3 LEU 17 + HZ PHE 40 OK 19 95 - 20 - 10397/2.2=4, ~10772=3...(8) HB2 GLU 101 + HZ PHE 40 OK 18 99 - 18 - 10397/2.2=3, 3.0/10103=2 HB2 PHE 41 - HZ PHE 40 poor 9 61 - 14 - 3.0/10760=3, 4.0/6497=3...(4) HB3 ASP 26 - HZ PHE 40 lone 7 92 - 8 - 10397/2.2=1 HB2 ASP 26 - HZ PHE 40 lone 7 85 - 8 - 10397/2.2=1, ~10397=1 HB2 GLN 81 - HZ PHE 40 lone 5 98 - 5 - HB2 PRO 100 - HZ PHE 40 lone 5 87 - 5 - HG2 GLU 56 - HZ PHE 40 lone 1 59 - 3 - Peak 10892 from cnoeabs.peaks (2.25, 7.09, 128.43 ppm; 6.00 A): 3 out of 15 assignments used, quality = 0.96: HG3 GLU 54 + HZ PHE 40 OK 88 100 - 88 - 1.8/10764=23...(19) HG3 GLU 94 + HZ PHE 40 OK 50 100 - 50 - 10103=12, 1.8/10766=10...(12) HB2 GLU 75 + HZ PHE 40 OK 34 96 - 36 - 3.0/10764=6, ~9945=5...(16) HB3 GLU 75 - HZ PHE 40 OK 34 96 - 36 - 3.0/10764=6, ~9945=5...(16) HB3 GLN 72 - HZ PHE 40 OK 29 88 - 33 - ~2278=3, ~2319=3...(15) HG2 GLU 101 - HZ PHE 40 OK 24 82 - 29 - 3.0/10764=4, 10103=4...(11) HB3 GLN 49 - HZ PHE 40 OK 23 100 - 23 - 4.3/9383=6, 3.0/10763=5...(7) HG3 GLU 101 - HZ PHE 40 OK 23 81 - 29 - 3.0/10764=4, 10103=4...(11) HG2 GLN 72 - HZ PHE 40 OK 19 59 - 31 - ~2319=4, 4.1/2278=2...(17) HG2 GLN 96 - HZ PHE 40 lone 10 99 - 10 - 4.9/7241=3, ~10884=1 HB2 GLN 86 - HZ PHE 40 lone 5 99 - 5 - HG2 GLN 89 - HZ PHE 40 lone 5 99 - 5 - HG3 GLN 89 - HZ PHE 40 lone 5 93 - 5 - HB2 GLN 19 - HZ PHE 40 lone 4 100 - 4 - HG2 GLN 86 - HZ PHE 40 lone 4 77 - 5 - Peak 10893 from cnoeabs.peaks (0.98, 7.09, 128.43 ppm; 6.00 A): 4 out of 7 assignments used, quality = 0.92: QG2 THR 37 + HZ PHE 40 OK 78 97 - 81 - 2.1/10760=21, ~9173=18...(17) QG1 VAL 25 + HZ PHE 40 OK 47 99 - 48 - 10400/2.2=9, 2.1/10768=6...(14) QG1 VAL 14 + HZ PHE 40 OK 18 67 - 26 - ~10870=11, 10400/2.2=3...(6) QG2 THR 74 + HZ PHE 40 OK 12 91 - 13 - 10400/2.2=1, ~10890=1...(4) HB2 LEU 15 - HZ PHE 40 poor 10 84 - 11 - 3.0/10768=2, 10400/2.2=1 HG13 ILE 28 - HZ PHE 40 poor 9 79 - 12 - 9043/7.2=5, 10400/2.2=2 QG2 THR 33 - HZ PHE 40 poor 8 69 - 11 - 10400/2.2=2, 10883/3.8=2 Peak 10894 from cnoeabs.peaks (2.37, 1.57, 26.05 ppm; 5.67 A): 5 out of 20 assignments used, quality = 0.91: HB2 PHE 41 + HG3 ARG 44 OK 54 99 - 56 - 10896/2.9=13...(11) HB2 PHE 41 + HG2 ARG 44 OK 54 98 - 56 - 10896/2.9=13...(11) HG2 GLU 56 + HG2 ARG 44 OK 28 98 - 29 - 10896/2.9=6, 9252/3.0=4...(12) HG2 GLU 56 + HG3 ARG 44 OK 28 98 - 29 - 10896/2.9=6, 9252/3.0=4...(12) HG2 GLN 50 + HG3 ARG 44 OK 18 94 - 20 - 10896/2.9=5, 9252/3.0=3...(4) HG2 GLN 50 - HG2 ARG 44 OK 18 94 - 20 - 10896/2.9=5, 9252/3.0=3...(4) HB3 LEU 17 - HG3 ARG 44 OK 18 99 - 18 - 10896/2.9=3, 9252/3.0=2...(6) HB3 LEU 17 - HG2 ARG 44 OK 18 99 - 18 - 10896/2.9=3, 9252/3.0=2...(6) HG3 GLN 19 - HG3 ARG 44 OK 12 91 - 13 - 10896/2.9=3, 9252/3.0=2...(5) HG3 GLN 19 - HG2 ARG 44 OK 12 91 - 13 - 10896/2.9=3, 9252/3.0=2...(5) HB2 PRO 100 - HG2 ARG 44 lone 7 100 - 7 - 10896/2.9=1 HB2 PRO 100 - HG3 ARG 44 lone 7 100 - 7 - 10896/2.9=1 HG2 GLU 75 - HG3 ARG 44 lone 5 100 - 5 - 10896/2.9=1 HG2 GLU 75 - HG2 ARG 44 lone 5 100 - 5 - 10896/2.9=1 HB2 GLU 101 - HG3 ARG 44 lone 4 94 - 4 - HB2 GLU 101 - HG2 ARG 44 lone 4 94 - 4 - HB2 GLN 81 - HG2 ARG 44 lone 4 96 - 4 - HB2 GLN 81 - HG3 ARG 44 lone 4 96 - 4 - HG2 GLU 54 - HG3 ARG 44 lone 4 84 - 4 - HG2 GLU 54 - HG2 ARG 44 lone 4 84 - 4 - Peak 10895 from cnoeabs.peaks (2.20, 1.57, 26.05 ppm; 5.31 A): 6 out of 18 assignments used, quality = 0.87: HB2 PRO 35 + HG3 ARG 44 OK 49 96 - 52 - ~1261=6, ~1270=6...(19) HB2 PRO 35 + HG2 ARG 44 OK 49 96 - 52 - ~1261=6, ~1270=6...(19) HG3 GLN 89 + HG3 ARG 44 OK 18 63 - 28 - 10897/2.9=6, ~10897=6...(13) HG3 GLN 89 + HG2 ARG 44 OK 18 63 - 28 - 10897/2.9=6, ~10897=6...(13) HG3 GLN 96 + HG2 ARG 44 OK 12 100 - 12 - 10897/2.9=3 HG3 GLN 96 + HG3 ARG 44 OK 12 100 - 12 - 10897/2.9=3 HG2 GLU 63 - HG2 ARG 44 lone 7 84 - 8 - HG2 GLU 63 - HG3 ARG 44 lone 7 84 - 8 - HG3 GLU 63 - HG2 ARG 44 lone 7 82 - 8 - HG3 GLU 63 - HG3 ARG 44 lone 7 82 - 8 - HG3 GLN 27 - HG2 ARG 44 lone 4 96 - 4 - HG3 GLN 27 - HG3 ARG 44 lone 4 96 - 4 - HB VAL 102 - HG2 ARG 44 lone 4 99 - 4 - HB VAL 102 - HG3 ARG 44 lone 4 99 - 4 - HG2 GLU 110 - HG3 ARG 44 lone 4 70 - 5 - HG2 GLU 110 - HG2 ARG 44 lone 4 69 - 5 - HB2 ASN 20 - HG3 ARG 44 lone 3 99 - 3 - HB2 ASN 20 - HG2 ARG 44 lone 3 98 - 3 - Peak 10896 from cnoeabs.peaks (2.39, 1.62, 30.40 ppm; 5.37 A): 5 out of 10 assignments used, quality = 0.81: HB2 PHE 41 + HB2 ARG 44 OK 55 100 - 56 - 1.8/10899=12...(11) HG2 GLU 56 + HB2 ARG 44 OK 27 100 - 27 - 9252/3.5=4, 9252/3.5=4...(10) HG2 GLN 50 + HB2 ARG 44 OK 23 100 - 23 - 9252/3.5=3, 9252/3.5=3...(12) HB3 LEU 17 + HB2 ARG 44 OK 14 85 - 16 - 9252/3.5=2, 9252/3.5=2...(6) HG3 GLN 19 + HB2 ARG 44 OK 12 100 - 12 - 3.0/10897=2, 9252/3.5=2...(6) HB2 PRO 100 - HB2 ARG 44 lone 6 94 - 6 - HG2 GLU 75 - HB2 ARG 44 lone 5 97 - 5 - HG2 GLN 19 - HB2 ARG 44 lone 5 63 - 7 - 3.0/10897=2, 3.5/1260=1 HB2 GLN 81 - HB2 ARG 44 lone 3 75 - 4 - HB2 GLU 101 - HB2 ARG 44 lone 3 71 - 4 - Peak 10897 from cnoeabs.peaks (2.22, 1.62, 30.40 ppm; 6.00 A): 3 out of 9 assignments used, quality = 0.48: HG3 GLN 89 + HB2 ARG 44 OK 25 98 - 25 - 3.0/1263=3, 10895/2.9=2...(12) HG2 GLN 89 + HB2 ARG 44 OK 21 90 - 24 - 3.0/1263=3, ~10895=3...(12) HG3 GLN 96 + HB2 ARG 44 OK 13 87 - 15 - 10895/2.9=2, 10895/2.9=2...(4) HB2 GLN 19 - HB2 ARG 44 poor 6 61 - 10 - 3.0/10896=3, 3.0/10896=1 HB3 GLN 49 - HB2 ARG 44 lone 6 84 - 7 - 3.9/1260=2, 4.3/6590=1 HB2 ASN 20 - HB2 ARG 44 lone 4 97 - 4 - HB VAL 102 - HB2 ARG 44 lone 4 68 - 5 - HG3 GLU 54 - HB2 ARG 44 lone 2 63 - 4 - HG3 GLU 94 - HB2 ARG 44 lone 2 79 - 3 - Peak 10899 from cnoeabs.peaks (3.02, 1.62, 30.40 ppm; 4.61 A): 4 out of 6 assignments used, quality = 0.89: HB3 PHE 41 + HB2 ARG 44 OK 46 100 - 46 - 1.8/10896=11, 4.6/9258=8...(10) HB2 ASN 68 + HB2 ARG 44 OK 41 91 - 46 - 10902/1.8=10, 3.8/1260=8...(12) HB3 ASN 68 + HB2 ARG 44 OK 41 91 - 46 - 10902/1.8=10, 3.8/1260=8...(12) HE3 LYS 58 + HB2 ARG 44 OK 41 91 - 45 - 10902/1.8=8, 10903/2.9=6...(18) HB2 PHE 99 - HB2 ARG 44 lone 6 100 - 5 - 10902/1.8=1 HB3 HIS 7 - HB2 ARG 44 lone 4 94 - 4 - Peak 10902 from cnoeabs.peaks (3.02, 1.89, 30.40 ppm; 4.37 A): 4 out of 12 assignments used, quality = 0.82: HB2 ASN 68 + HB3 ARG 44 OK 37 91 - 41 - 10899/1.8=8, 3.8/1269=6...(12) HB3 ASN 68 + HB3 ARG 44 OK 37 91 - 41 - 10899/1.8=8, 3.8/1269=6...(12) HE3 LYS 58 + HB3 ARG 44 OK 32 91 - 36 - 10899/1.8=8, 10903/2.9=5...(14) HB3 PHE 41 + HB3 ARG 44 OK 31 100 - 32 - 10899/1.8=9, ~10896=8...(7) HB2 PHE 99 - HB3 ARG 44 lone 4 100 - 4 - 10899/1.8=1 HB2 PHE 99 - HB2 GLN 89 lone 4 83 - 5 - HB3 HIS 7 - HB3 ARG 44 lone 3 94 - 3 - HB2 ASN 68 - HB2 GLN 89 lone 3 71 - 5 - HB3 ASN 68 - HB2 GLN 89 lone 3 71 - 5 - HE3 LYS 58 - HB2 GLN 89 lone 3 71 - 5 - HB3 PHE 41 - HB2 GLN 89 lone 3 84 - 3 - HB3 HIS 7 - HB2 GLN 89 lone 1 74 - 1 - Peak 10903 from cnoeabs.peaks (3.02, 1.57, 26.05 ppm; 3.71 A): 8 out of 12 assignments used, quality = 0.93: HE3 LYS 58 + HG3 ARG 44 OK 33 91 - 37 - 10899/2.9=5, 10902/2.9=5...(16) HE3 LYS 58 + HG2 ARG 44 OK 33 91 - 37 - 10899/2.9=5, 10902/2.9=5...(16) HB3 PHE 41 + HG3 ARG 44 OK 29 100 - 30 - 10899/2.9=5, 10902/2.9=4...(11) HB3 PHE 41 + HG2 ARG 44 OK 29 100 - 30 - 10899/2.9=5, 10902/2.9=4...(11) HB2 ASN 68 + HG3 ARG 44 OK 25 91 - 28 - 10902/2.9=5, 10899/2.9=5...(10) HB3 ASN 68 + HG3 ARG 44 OK 25 91 - 28 - 10902/2.9=5, 10899/2.9=5...(10) HB3 ASN 68 + HG2 ARG 44 OK 25 91 - 28 - 10902/2.9=5, 10899/2.9=5...(10) HB2 ASN 68 + HG2 ARG 44 OK 25 91 - 28 - 10902/2.9=5, 10899/2.9=5...(10) HB2 PHE 99 - HG3 ARG 44 lone 3 100 - 3 - HB2 PHE 99 - HG2 ARG 44 lone 3 100 - 3 - HB3 HIS 7 - HG3 ARG 44 lone 2 94 - 3 - HB3 HIS 7 - HG2 ARG 44 lone 2 94 - 3 - Peak 10904 from cnoeabs.peaks (0.51, 1.43, 20.20 ppm; 4.67 A): 4 out of 5 assignments used, quality = 0.81: HG12 ILE 77 + QB ALA 47 OK 52 100 - 52 - 2.1/8304=25, 4.1/8309=10...(14) HB2 LYS 52 + QB ALA 47 OK 32 73 - 43 - 3.4/8305=11, 3.0/8308=6...(18) QD2 LEU 51 + QB ALA 47 OK 29 81 - 36 - 9405/5.0=11, 10421/3.6=7...(9) QG2 VAL 14 + QB ALA 47 OK 18 100 - 18 - 8815/3.6=3, 10854/9293=2...(6) HG3 LYS 98 - QB ALA 47 lone 7 77 - 9 - 4.9/9289=1, 10759/9289=1 Peak 10905 from cnoeabs.peaks (0.86, 1.43, 20.20 ppm; 6.00 A): 4 out of 16 assignments used, quality = 0.95: QG2 ILE 11 + QB ALA 47 OK 77 100 - 78 - 3.2/8306=26, 2.9/8303=14...(22) QD1 LEU 51 + QB ALA 47 OK 44 100 - 44 - 2.1/10904=10, 9317/5.0=8...(12) QG2 VAL 25 + QB ALA 47 OK 41 99 - 42 - 3.2/8312=9, 8969/2.9=5...(13) QD1 LEU 12 + QB ALA 47 OK 25 98 - 26 - 4.7/6100=4, 9317/5.0=2...(7) QD1 LEU 109 - QB ALA 47 OK 24 95 - 25 - 2.1/8303=3, 4.0/1344=2...(9) QD2 LEU 17 - QB ALA 47 OK 20 96 - 21 - 489/3.6=2, 9317/5.0=2...(7) QG1 VAL 69 - QB ALA 47 OK 19 70 - 27 - 4.2/9282=10, 2.1/9813=5...(4) QG2 VAL 102 - QB ALA 47 OK 17 93 - 18 - 10211/9293=3, 3.2/1344=1 HD2 LYS 98 - QB ALA 47 OK 16 99 - 17 - 3.0/10904=2, 9317/5.0=2...(4) QD1 LEU 17 - QB ALA 47 OK 16 90 - 18 - 481/3.6=2, 4.9/9283=2...(5) HB2 LYS 84 - QB ALA 47 OK 15 92 - 16 - 4.7/9284=5, 9317/5.0=2...(5) HG LEU 15 - QB ALA 47 OK 14 95 - 15 - 3.0/8305=2, 9210/9285=1...(4) QG1 VAL 103 - QB ALA 47 OK 11 98 - 11 - 2.1/10720=2, ~8587=1 QG1 VAL 6 - QB ALA 47 lone 7 96 - 7 - 4.0/9282=2 QG2 VAL 6 - QB ALA 47 lone 7 92 - 7 - 4.0/9282=2 QG2 VAL 103 - QB ALA 47 lone 6 63 - 9 - 10720=1, 2.1/10720=1 Peak 10906 from cnoeabs.peaks (1.24, 3.46, 57.68 ppm; 5.16 A): 4 out of 18 assignments used, quality = 0.91: HD2 LYS 52 + HA GLN 49 OK 62 100 - 62 - 8318/5.5=16, 8319/5.5=12...(12) HD2 LYS 52 + HA LEU 51 OK 52 71 - 74 - 1550/3.6=18, 9422=13...(18) HG12 ILE 67 + HA GLN 49 OK 35 99 - 35 - 2123/3.0=7, ~2139=5...(9) HG13 ILE 23 + HA LEU 51 OK 25 70 - 35 - 8142/3.9=7, ~9399=4...(11) HG12 ILE 67 - HA LEU 51 OK 17 69 - 25 - 6649/3.6=6, 5.1/6873=4...(8) HB3 LEU 15 - HA LEU 51 OK 16 67 - 24 - 6649/3.6=5, 386/3.9=3...(8) HB2 LEU 83 - HA LEU 51 OK 13 72 - 18 - 4.2/6677=5, 6649/3.6=3...(4) HG2 LYS 84 - HA LEU 51 OK 12 45 - 26 - 5.1/6677=4, 6649/3.6=3...(8) HB2 LEU 83 - HA GLN 49 OK 11 100 - 10 - 4.2/6677=2, 8318/5.5=2...(5) HB ILE 61 - HA GLN 49 poor 9 68 - 14 - 2.1/9624=6, 8319/5.5=2...(4) HG13 ILE 23 - HA GLN 49 lone 9 99 - 9 - HB3 LEU 15 - HA GLN 49 lone 8 98 - 8 - 8318/5.5=1 HG12 ILE 28 - HA GLN 49 lone 7 73 - 9 - 8318/5.5=1, 8319/5.5=1 HG12 ILE 28 - HA LEU 51 poor 6 45 - 14 - 6649/3.6=3, 2.1/10681=2...(4) HD2 LYS 84 - HA LEU 51 poor 6 38 - 15 - 6.2/6677=3, 2.9/1356=2 HB ILE 61 - HA LEU 51 poor 5 41 - 12 - 2.1/9624=5 HG2 LYS 84 - HA GLN 49 lone 5 73 - 7 - 5.1/6677=1 HD2 LYS 84 - HA GLN 49 lone 4 63 - 7 - ~9365=1, 6.2/6677=1 Peak 10907 from cnoeabs.peaks (1.15, 3.46, 57.68 ppm; 5.06 A): 5 out of 22 assignments used, quality = 0.96: HD3 LYS 52 + HA GLN 49 OK 59 99 - 59 - 9436/5.5=15, 9432/5.5=9...(12) HB2 LYS 98 + HA LEU 51 OK 58 72 - 81 - 10152=18, 1.8/10154=16...(32) HD3 LYS 52 + HA LEU 51 OK 51 70 - 72 - 1561/3.6=16, 2.9/9421=11...(18) HG LEU 51 + HA LEU 51 OK 36 36 - 100 - 4.3=100 HB2 LYS 98 + HA GLN 49 OK 35 100 - 35 - 10152=7, 1.8/10154=5...(10) HG3 ARG 66 - HA GLN 49 OK 32 94 - 34 - 4.6/6858=6, 2.9/2044=6...(7) HG3 ARG 66 - HA LEU 51 OK 32 63 - 50 - 2.9/2044=9, 1.8/2053=9...(16) HD3 LYS 98 - HA LEU 51 OK 30 40 - 76 - 3.5/10152=13...(29) HB VAL 14 - HA LEU 51 OK 23 52 - 44 - ~8816=8, ~8090=6...(15) QD1 LEU 36 - HA LEU 51 OK 23 72 - 31 - 6650/3.6=4, 1059/3.0=2...(10) HD3 LYS 98 - HA GLN 49 OK 22 65 - 34 - 3.5/10152=5, 3.5/10154=4...(11) QD1 LEU 36 - HA GLN 49 OK 22 100 - 22 - 1064/5.5=5, 8254/3.0=3...(5) HG3 LYS 13 - HA LEU 51 OK 19 72 - 26 - 6650/3.6=3, ~1453=2...(10) HG2 LYS 13 - HA LEU 51 OK 19 72 - 26 - 6650/3.6=3, ~1453=2...(10) HG LEU 51 - HA GLN 49 OK 18 59 - 30 - 3.0/1459=6, 3.0/1451=5...(7) HB2 LEU 12 - HA LEU 51 OK 12 47 - 26 - 8768/3.9=4, 6650/3.6=3...(9) HG2 LYS 13 - HA GLN 49 OK 11 100 - 11 - 8790/4.0=1, 9377/5.5=1 HG3 LYS 13 - HA GLN 49 OK 11 100 - 11 - 8790/4.0=1, 9377/5.5=1 HB2 LEU 12 - HA GLN 49 lone 7 75 - 9 - HB VAL 14 - HA GLN 49 lone 5 82 - 6 - QG2 THR 5 - HA LEU 51 lone 3 65 - 4 - QG2 THR 5 - HA GLN 49 lone 2 96 - 2 - Peak 10908 from cnoeabs.peaks (2.66, 0.86, 23.70 ppm; 6.00 A): 3 out of 24 assignments used, quality = 0.97: HB2 PHE 40 + QD1 LEU 51 OK 76 100 - 76 - ~10910=13, ~10759=13...(16) HB3 PHE 10 + QG2 VAL 25 OK 68 83 - 83 - 8950/2.1=24, ~8154=20...(17) HG3 GLN 72 + QD1 LEU 12 OK 58 69 - 84 - 9881/2.1=27, ~9880=17...(25) HB2 PHE 40 - QG2 VAL 25 OK 41 83 - 49 - 8950/2.1=9, ~9218=7...(12) HE2 LYS 84 - QD1 LEU 12 OK 27 62 - 43 - 5.0/11181=4, ~10662=3...(24) HB3 PHE 10 - QD1 LEU 51 OK 24 100 - 24 - 2.5/8723=2, 4.0/8708=2...(8) HB3 PHE 10 - QD1 LEU 12 OK 22 94 - 23 - 4.6/6089=5, 2.5/8723=3...(6) HG3 GLN 72 - QG2 VAL 25 OK 19 58 - 32 - 8950/2.1=6, ~8951=4...(13) HB2 PHE 40 - QD1 LEU 12 OK 17 94 - 18 - 4.1/9210=2, 1.8/10909=2...(5) HB3 ASP 65 - QD1 LEU 51 OK 16 99 - 16 - 4.6/8969=3, 3.0/8852=1, 10888=1 HG3 GLN 72 - QD1 LEU 51 OK 15 79 - 19 - 3.5/9870=2, 3.5/9869=2...(7) HB3 ASP 65 - QG2 VAL 25 OK 14 80 - 17 - 8950/2.1=3, 4.6/8969=2...(5) HB3 GLN 81 - QD1 LEU 12 OK 12 62 - 20 - 3.0/11174=4, ~11173=3...(6) HE2 LYS 84 - QD1 LEU 51 OK 11 71 - 15 - 5.0/11181=2, 6.0/3207=2, ~1585=1 HB3 ASP 65 - QD1 LEU 12 OK 10 91 - 11 - 4.6/8969=1, ~8783=1 HE2 LYS 84 - QG2 VAL 25 poor 9 52 - 17 - ~8154=3, 5.0/11181=1, ~8720=1 HB3 GLN 81 - QD1 LEU 51 poor 8 71 - 11 - 3.0/11174=2, ~11173=1 HB2 ASN 87 - QD1 LEU 51 lone 7 79 - 9 - 4.0/1489=4 HB2 ASP 82 - QD1 LEU 51 lone 6 96 - 6 - HB3 GLN 81 - QG2 VAL 25 poor 6 52 - 11 - 3.0/11174=2, 8950/2.1=1 HB2 ASP 82 - QG2 VAL 25 lone 5 75 - 7 - HB2 ASN 87 - QD1 LEU 12 lone 5 69 - 7 - 4.0/1489=2 HB2 ASP 82 - QD1 LEU 12 lone 4 87 - 5 - HB2 ASN 87 - QG2 VAL 25 lone 3 58 - 5 - Peak 10909 from cnoeabs.peaks (3.38, 0.86, 23.70 ppm; 4.79 A): 7 out of 9 assignments used, quality = 0.95: HB3 PHE 40 + QD1 LEU 51 OK 58 99 - 59 - 10910/2.1=11, 2.5/9220=9...(13) HB3 TRP 48 + QD1 LEU 51 OK 54 100 - 54 - ~9405=14, 10910/2.1=12...(8) HA ILE 77 + QD1 LEU 51 OK 45 99 - 45 - 10910/2.1=10, 2428/3.9=7...(14) HB3 PHE 40 + QG2 VAL 25 OK 27 80 - 33 - ~8950=7, 2.5/9220=5...(10) HA ILE 77 + QD1 LEU 12 OK 17 91 - 19 - ~8080=4, ~7091=2...(5) HA ILE 77 + QG2 VAL 25 OK 11 80 - 13 - 9983/2.1=2, ~3423=1, 8118/8071=1 HB3 TRP 48 + QD1 LEU 12 OK 10 93 - 11 - 3.0/9317=2, ~9314=2...(5) HB3 PHE 40 - QD1 LEU 12 poor 9 92 - 10 - 4.1/9210=2, 2.5/9220=2 HB3 TRP 48 - QG2 VAL 25 lone 5 82 - 6 - 3.0/9317=1 Peak 10910 from cnoeabs.peaks (3.40, 0.48, 25.53 ppm; 5.06 A): 3 out of 3 assignments used, quality = 0.95: HB3 TRP 48 + QD2 LEU 51 OK 69 100 - 69 - 3.0/9405=24...(10) HB3 PHE 40 + QD2 LEU 51 OK 65 100 - 65 - 2.5/10759=14...(16) HA ILE 77 + QD2 LEU 51 OK 58 100 - 58 - 2428/3.9=8, 2422=8...(21) Peak 10911 from cnoeabs.peaks (0.97, 0.48, 25.53 ppm; 3.46 A): 7 out of 8 assignments used, quality = 0.89: HG3 LYS 52 + QD2 LEU 51 OK 41 81 - 51 - 1.8/1530=7, 9414/9410=6...(20) QG1 VAL 14 + QD2 LEU 51 OK 40 92 - 43 - 361=4, 4.2/10422=4...(20) QG1 VAL 25 + QD2 LEU 51 OK 29 100 - 29 - 8948=4, 680/2.1=3...(10) HB2 LEU 15 + QD2 LEU 51 OK 23 99 - 23 - 4.0/10422=4, 376/2.1=2...(8) QG2 THR 37 + QD2 LEU 51 OK 23 79 - 29 - 8259=6, 10427/3.9=5...(9) QG1 VAL 76 + QD2 LEU 51 OK 19 82 - 23 - 2.1/9955=3, 2.1/9951=3...(7) QG2 THR 74 + QD2 LEU 51 OK 12 100 - 12 - 3.2/9405=2 HG13 ILE 28 - QD2 LEU 51 lone 8 97 - 8 - 3.2/8140=1 Peak 10912 from cnoeabs.peaks (2.87, 3.71, 57.04 ppm; 6.00 A): 4 out of 14 assignments used, quality = 0.95: HE2 LYS 58 + HA LEU 55 OK 76 100 - 77 - 9499/3.9=17, 3.0/9565=14...(23) HD3 ARG 66 + HA LEU 55 OK 56 65 - 85 - 9718/3.9=14...(33) HE2 LYS 88 + HA LEU 55 OK 35 99 - 35 - 9499/3.9=5, 11010/3.0=4...(15) HE3 LYS 88 + HA LEU 55 OK 34 96 - 35 - 9499/3.9=4, 11010/3.0=4...(16) HB2 ASN 78 - HA LEU 55 OK 31 85 - 37 - 2478/3.0=6, 4.1/1653=6...(10) HE2 LYS 88 - HA GLN 96 OK 30 85 - 35 - 4.8/10061=5, 4.8/10063=4...(12) HE3 LYS 88 - HA GLN 96 OK 29 82 - 35 - 4.8/10061=5, 4.8/10063=4...(12) HD3 ARG 66 - HA GLN 96 OK 25 52 - 49 - ~10136=6, 3.4/2042=5...(16) HB3 ASN 78 - HA LEU 55 OK 24 70 - 34 - 4.1/1653=6, ~2478=6...(9) HE2 LYS 58 - HA GLN 96 OK 23 88 - 27 - 3.0/9565=5, 3.9/9563=4...(9) HB2 ASN 85 - HA GLN 96 OK 15 60 - 25 - 4.4/10021=6, 3.5/2631=4...(6) HB2 ASN 85 - HA LEU 55 lone 6 75 - 8 - 4.4/10021=1 HB2 ASN 78 - HA GLN 96 lone 5 70 - 8 - HB3 ASN 78 - HA GLN 96 lone 5 55 - 8 - Peak 10913 from cnoeabs.peaks (0.10, 1.74, 25.56 ppm; 5.37 A): 3 out of 6 assignments used, quality = 0.98: QD1 ILE 61 + HG LEU 55 OK 85 100 - 85 - 8351/2.1=25, 8380/4.3=17...(24) QD1 LEU 15 + HG LEU 55 OK 67 98 - 68 - 9511/2.1=12, 8351/2.1=12...(19) QB ALA 22 + HG12 ILE 23 OK 51 66 - 78 - 602/4.9=26, ~8910=22...(13) QB ALA 22 - HG LEU 55 OK 44 90 - 49 - 8125/2.1=9, 2.9/1679=6...(13) QD1 LEU 15 - HG12 ILE 23 OK 40 75 - 54 - 6282/4.9=9, 8926/4.0=8...(24) QD1 ILE 61 - HG12 ILE 23 OK 16 79 - 21 - 6282/4.9=2, 8374/3.2=2...(8) Peak 10914 from cnoeabs.peaks (0.00, 7.19, 127.30 ppm; 5.78 A): 3 out of 4 assignments used, quality = 0.82: HG13 ILE 61 + HD1 TRP 60 OK 57 69 - 82 - 2.1/9603=33, ~10456=31...(10) HG12 ILE 61 + HD1 TRP 60 OK 51 61 - 82 - 2.1/9603=33, ~10456=31...(10) QB ALA 95 + HD1 TRP 60 OK 14 88 - 15 - 4.8/10696=3, 10934/5.0=3...(6) HB VAL 21 - HD1 TRP 60 lone 4 93 - 4 - 2.1/10780=1 Peak 10915 from cnoeabs.peaks (2.93, 7.30, 120.80 ppm; 5.63 A): 9 out of 28 assignments used, quality = 0.92: HB2 TRP 60 + HE3 TRP 60 OK 70 70 - 100 - 4.2=100 HE2 LYS 52 + HE3 TRP 48 OK 38 48 - 80 - ~10819=13, 9335/4.3=13...(18) HB3 PHE 104 + HE3 TRP 60 OK 13 100 - 13 - 2.5/5721=3, 5.8/5727=2...(4) HB2 PHE 104 + HE3 TRP 60 OK 13 100 - 13 - 2.5/5721=3, 5.8/5727=2...(4) HE2 LYS 52 + HE3 TRP 60 OK 12 97 - 13 - 3.0/9433=2, ~9611=2...(4) HE2 LYS 31 + HE3 TRP 48 OK 12 50 - 24 - 9335/4.3=5, 10821/2.5=5...(7) HE3 LYS 31 + HE3 TRP 48 OK 12 50 - 24 - 9335/4.3=5, 10821/2.5=5...(7) HB2 ASN 71 + HE3 TRP 60 OK 11 97 - 11 - 2255/4.9=6, 1891/4.2=1 HD3 ARG 66 + HE3 TRP 48 OK 10 38 - 27 - 9335/4.3=4, ~11072=4...(9) HD3 ARG 66 - HE3 TRP 60 poor 9 84 - 10 - ~9611=2, ~9611=2 HB2 TRP 60 - HE3 TRP 48 poor 9 30 - 28 - 1.8/1894=4, ~1898=4...(12) HB3 ASP 82 - HE3 TRP 60 lone 6 99 - 6 - ~10386=1 HE3 LYS 31 - HE3 TRP 60 lone 6 99 - 6 - HE2 LYS 31 - HE3 TRP 60 lone 6 99 - 6 - HB2 ASN 85 - HE3 TRP 60 lone 5 75 - 6 - ~3322=1 HB2 PHE 104 - HE3 TRP 48 lone 4 53 - 8 - 10821/2.5=1, ~10821=1 HB3 PHE 104 - HE3 TRP 48 lone 4 52 - 8 - 10821/2.5=1, ~10821=1 HB3 ASP 82 - HE3 TRP 48 lone 3 51 - 6 - HB3 ASN 78 - HE3 TRP 48 lone 3 36 - 7 - 4.1/11078=1, 10821/2.5=1 HB3 ASN 78 - HE3 TRP 60 lone 3 81 - 3 - HD2 ARG 44 - HE3 TRP 60 lone 2 63 - 4 - HD3 ARG 44 - HE3 TRP 60 lone 2 61 - 4 - HB3 HIS 111 - HE3 TRP 60 lone 2 95 - 2 - HB2 ASN 71 - HE3 TRP 48 lone 2 48 - 4 - HB2 ASN 85 - HE3 TRP 48 lone 2 33 - 5 - 4.4/7503=3 HB3 HIS 111 - HE3 TRP 48 lone 1 46 - 2 - HD2 ARG 44 - HE3 TRP 48 lone 1 27 - 3 - HD3 ARG 44 - HE3 TRP 48 lone 1 26 - 3 - Peak 10916 from cnoeabs.peaks (2.26, 7.30, 120.80 ppm; 5.64 A): 6 out of 32 assignments used, quality = 0.58: HB3 GLN 49 + HE3 TRP 48 OK 18 51 - 36 - 3.9/9352=10, 9359=8...(5) HB2 GLN 19 + HE3 TRP 60 OK 16 100 - 16 - 3.0/513=4, 1.8/531=3...(7) HG2 GLN 89 + HE3 TRP 60 OK 13 98 - 14 - ~10833=2, ~5655=2, ~5655=2 HG2 GLN 96 + HE3 TRP 60 OK 12 100 - 12 - 10963/5.1=2, 1.8/10965=2...(5) HG3 GLN 89 + HE3 TRP 60 OK 10 88 - 12 - ~10833=2, ~5655=2, ~5655=2 HB3 GLN 49 + HE3 TRP 60 OK 10 99 - 10 - 3.9/9352=3, 9359/4.3=2, 9359=1 HG2 GLN 49 - HE3 TRP 48 poor 7 25 - 27 - 4.9/9352=9, 2.9/9359=7...(5) HB3 GLN 72 - HE3 TRP 48 poor 6 44 - 13 - ~2318=2, ~2277=2...(5) HB2 GLN 86 - HE3 TRP 60 lone 5 100 - 5 - HG3 GLU 94 - HE3 TRP 60 lone 5 100 - 5 - 3.7/10891=1 HG2 GLN 96 - HE3 TRP 48 poor 5 52 - 10 - 4.9/10141=2, 3.5/10958=2...(5) HB2 GLN 86 - HE3 TRP 48 lone 5 52 - 9 - 4.0/7503=3 HG2 GLN 86 - HE3 TRP 60 lone 5 84 - 6 - HB3 GLN 72 - HE3 TRP 60 lone 5 93 - 5 - HG3 GLU 54 - HE3 TRP 48 lone 5 53 - 9 - 8337/4.3=2, 3.0/9484=1 HG2 GLN 49 - HE3 TRP 60 lone 4 59 - 7 - 4.9/9352=2 HB2 GLU 75 - HE3 TRP 60 lone 4 99 - 4 - HB3 GLU 75 - HE3 TRP 60 lone 4 98 - 4 - HG3 GLU 54 - HE3 TRP 60 lone 4 100 - 4 - HG2 GLU 101 - HE3 TRP 60 lone 3 88 - 4 - HG3 GLU 101 - HE3 TRP 60 lone 3 87 - 4 - HG2 GLN 86 - HE3 TRP 48 lone 3 38 - 9 - 5.0/7503=2 HG3 GLU 94 - HE3 TRP 48 lone 3 52 - 6 - 3.0/9484=1 HB2 GLN 19 - HE3 TRP 48 lone 3 52 - 6 - HG2 GLN 72 - HE3 TRP 48 poor 3 29 - 11 - ~2318=3, 2309/2.5=2...(4) HB2 GLU 75 - HE3 TRP 48 lone 3 50 - 6 - HB3 GLU 75 - HE3 TRP 48 lone 3 49 - 6 - HG2 GLN 72 - HE3 TRP 60 lone 2 68 - 4 - HG2 GLU 101 - HE3 TRP 48 lone 2 41 - 5 - HG3 GLU 101 - HE3 TRP 48 lone 2 40 - 5 - HG2 GLN 89 - HE3 TRP 48 lone 2 49 - 4 - HG3 GLN 89 - HE3 TRP 48 lone 1 41 - 3 - Peak 10917 from cnoeabs.peaks (0.07, 7.30, 120.80 ppm; 6.00 A): 3 out of 6 assignments used, quality = 0.88: QD1 ILE 61 + HE3 TRP 60 OK 69 81 - 85 - 10456/5.3=24...(13) HG12 ILE 61 + HE3 TRP 60 OK 39 70 - 56 - 2.1/9639=15...(10) HG13 ILE 61 + HE3 TRP 60 OK 34 61 - 56 - 2.1/9639=15...(10) QD1 ILE 61 - HE3 TRP 48 poor 8 36 - 23 - ~10819=2, 4.2/10891=2...(9) HG12 ILE 61 - HE3 TRP 48 poor 6 30 - 20 - ~10819=3, 3.8/10891=3...(8) HG13 ILE 61 - HE3 TRP 48 poor 5 26 - 20 - ~10819=3, 3.8/10891=3...(8) Peak 10919 from cnoeabs.peaks (0.79, 1.71, 29.68 ppm; 5.69 A): 7 out of 11 assignments used, quality = 1.00: HB3 LEU 55 + HB3 ARG 66 OK 87 88 - 99 - 3.1/9708=20, 3.1/9709=16...(61) QD2 LEU 36 + HB3 ARG 66 OK 87 100 - 87 - 1056/3.9=14, ~8243=9...(45) HG2 LYS 52 + HB3 ARG 66 OK 79 100 - 79 - 9421/3.0=15, ~1516=8...(33) QD1 ILE 67 + HB3 ARG 66 OK 76 99 - 77 - 2132/4.7=15, 9734/3.9=13...(28) QG2 VAL 69 + HB3 ARG 66 OK 69 98 - 71 - 8455/3.0=15, ~8454=13...(23) QG2 ILE 28 + HB3 ARG 66 OK 61 99 - 61 - 9053/3.4=5, 4.0/2051=5...(34) QG2 ILE 23 + HB3 ARG 66 OK 53 99 - 54 - 2.1/615=4, 3.2/607=3...(28) QD1 ILE 23 - HB3 ARG 66 OK 33 61 - 54 - 3.2/615=4, ~2024=3...(30) QG2 ILE 90 - HB3 ARG 66 OK 23 99 - 23 - ~10681=2, ~2031=2...(9) QD1 ILE 11 - HB3 ARG 66 OK 21 84 - 25 - 8743/4.7=3, 8935/10485=2...(10) QD2 LEU 109 - HB3 ARG 66 lone 5 61 - 9 - Peak 10920 from cnoeabs.peaks (0.78, 1.59, 29.68 ppm; 5.13 A): 9 out of 36 assignments used, quality = 1.00: HB3 LEU 55 + HB2 ARG 66 OK 95 98 - 98 - ~9708=13, ~9710=12...(59) QD2 LEU 36 + HB2 ARG 66 OK 82 99 - 83 - 1056/3.9=12, 11165/2.9=8...(40) HG2 LYS 52 + HB2 ARG 66 OK 71 99 - 72 - 9421/3.0=13, ~1516=6...(29) QD1 ILE 67 + HB2 ARG 66 OK 66 93 - 71 - 2132/4.7=12, 9734/3.9=11...(26) QG2 VAL 69 + HB2 ARG 66 OK 66 100 - 66 - 8455/3.0=14, ~8454=11...(19) QG2 ILE 28 + HB2 ARG 66 OK 54 100 - 54 - 11165/2.9=5, 9053/3.4=4...(31) QD2 LEU 36 + HB3 LYS 58 OK 53 63 - 85 - 10874/3.6=18...(28) QG2 ILE 23 + HG13 ILE 77 OK 46 65 - 71 - ~8936=14, ~8930=9...(20) HB3 LEU 55 + HB3 LYS 58 OK 45 60 - 76 - 1677/1.8=10, ~1668=9...(33) QG2 ILE 23 - HB2 ARG 66 OK 42 91 - 46 - ~615=3, 10919/1.8=3...(26) QD1 ILE 23 - HG13 ILE 77 OK 40 56 - 71 - 8936/3.1=23, 8512/2.1=10...(17) HG2 LYS 52 - HG13 ILE 77 OK 39 75 - 53 - ~9977=9, ~10789=9...(15) QD1 ILE 23 - HB2 ARG 66 OK 38 81 - 47 - 9714/3.4=3, 11165/2.9=3...(23) HB3 LEU 55 - HG13 ILE 77 OK 36 73 - 50 - ~9976=6, ~8513=5...(21) QD2 LEU 36 - HG13 ILE 77 OK 35 76 - 46 - 8512/2.1=4, 9975/1.8=4...(21) QD2 LEU 109 - HG13 ILE 77 OK 26 56 - 47 - 8512/2.1=5, ~8070=4...(20) QD1 ILE 67 - HB3 LYS 58 OK 25 55 - 46 - 11166/3.0=8, 9552/3.6=6...(20) QD1 ILE 11 - HB2 ARG 66 OK 22 96 - 23 - 8743/4.7=3, 8420/3.0=2...(9) QD1 ILE 11 - HG13 ILE 77 OK 22 71 - 31 - 8936/3.1=9, 8512/2.1=5...(8) QG2 ILE 28 - HB3 LYS 58 OK 21 64 - 33 - 9053/4.8=4, 9552/3.6=4...(16) QG2 ILE 90 - HB2 ARG 66 OK 21 100 - 21 - ~10681=2, ~2031=2...(7) HG2 LYS 52 - HB3 LYS 58 OK 16 61 - 27 - 9552/3.6=3, 9554/4.8=2...(10) QG2 VAL 69 - HG13 ILE 77 OK 13 78 - 16 - 11169/1.8=3, 8512/2.1=3...(4) QD1 ILE 67 - HG13 ILE 77 OK 11 68 - 17 - 8512/2.1=1, ~9977=1, 9975/1.8=1 QD2 LEU 109 - HB3 LYS 58 OK 11 45 - 24 - 3029/3.0=2, ~3037=2...(14) QG2 ILE 28 - HG13 ILE 77 poor 10 78 - 12 - 8913/4.1=2, 8141/8868=2...(5) QG2 VAL 69 - HB3 LYS 58 poor 9 64 - 15 - 9805/4.8=3, 9552/3.6=2 QD1 ILE 11 - HB3 LYS 58 poor 9 57 - 16 - ~8053=2, ~8766=2...(5) QD2 LEU 109 - HB2 ARG 66 lone 6 81 - 8 - QG2 ILE 90 - HB3 LYS 58 lone 6 64 - 9 - QG2 ILE 90 - HG13 ILE 77 lone 6 78 - 7 - QG1 VAL 29 - HB2 ARG 66 lone 5 77 - 7 - QG2 ILE 23 - HB3 LYS 58 poor 5 53 - 10 - 9552/3.6=1, 9053/4.8=1 QD1 ILE 23 - HB3 LYS 58 lone 4 45 - 9 - QG1 VAL 29 - HG13 ILE 77 lone 2 53 - 4 - QG1 VAL 29 - HB3 LYS 58 lone 1 42 - 2 - Peak 10921 from cnoeabs.peaks (0.85, 3.86, 65.82 ppm; 3.24 A): 7 out of 15 assignments used, quality = 0.92: QG1 VAL 69 + HA VAL 69 OK 61 61 - 100 - 3.2=100 QD1 LEU 51 + HA VAL 69 OK 38 100 - 38 - ~11169=5, ~10474=3...(19) QD1 LEU 12 + HA VAL 69 OK 28 99 - 29 - 2.1/9811=5, ~9814=3...(10) QG2 ILE 11 + HA VAL 69 OK 26 100 - 26 - 8737/3.6=3, 4.0/9790=3...(10) HB2 LYS 84 + HA VAL 69 OK 16 96 - 17 - 1.8/11178=4, 11179=3...(5) HD2 LYS 98 + HA VAL 69 OK 12 98 - 12 - ~10474=1, ~10700=1 QG1 VAL 103 + HA VAL 69 OK 10 95 - 11 - 3.9/9789=2, ~9814=1 QG2 VAL 102 - HA VAL 69 poor 10 96 - 10 - 4.0/2172=3, 4.3/9789=2...(4) QD2 LEU 17 - HA VAL 69 lone 8 99 - 8 - 4.9/9789=1 QD1 LEU 17 - HA VAL 69 lone 6 94 - 7 - 4.9/9789=1 QD1 LEU 109 - HA VAL 69 lone 6 98 - 6 - HG LEU 15 - HA VAL 69 lone 6 98 - 6 - ~8451=1 QG2 VAL 25 - HA VAL 69 lone 6 100 - 6 - QG1 VAL 6 - HA VAL 69 lone 4 99 - 4 - QG2 VAL 6 - HA VAL 69 lone 3 96 - 3 - Peak 10922 from cnoeabs.peaks (2.37, 4.18, 58.89 ppm; 3.62 A): 6 out of 10 assignments used, quality = 0.90: HG2 GLU 75 + HA GLN 72 OK 59 100 - 59 - 1.8/9943=21, 9942=16...(16) HB2 GLN 81 + HA GLN 72 OK 40 98 - 41 - 1.8/2276=11, 3.0/9871=5...(14) HB2 GLU 101 + HA GLN 72 OK 32 96 - 33 - 4.1/2271=4, 2849/2.9=4...(12) HG2 GLU 54 + HA GLN 72 OK 18 88 - 20 - 9942=5, 1.8/2281=2...(5) HB2 PRO 100 + HA GLN 72 OK 17 100 - 17 - ~10172=4, ~6986=3...(4) HB3 LEU 17 + HA GLN 72 OK 14 100 - 14 - 465/3.6=2, 3.1/9861=2...(4) HG3 GLN 19 - HA GLN 72 lone 8 87 - 9 - 3.0/2273=1 HB2 PHE 41 - HA GLN 72 lone 2 97 - 2 - HG2 GLU 56 - HA GLN 72 lone 2 96 - 2 - HG2 GLN 50 - HA GLN 72 lone 1 91 - 1 - Peak 10923 from cnoeabs.peaks (2.60, 4.18, 58.89 ppm; 3.25 A): 3 out of 6 assignments used, quality = 0.84: HG3 GLN 72 + HA GLN 72 OK 56 70 - 81 - 4.1=50, 1.8/2304=19...(16) HG3 GLU 75 + HA GLN 72 OK 50 99 - 51 - 9943=19, 1.8/9942=11...(10) HB3 GLN 81 + HA GLN 72 OK 26 77 - 33 - 1.8/10922=6, 7000/2.9=4...(13) HE2 LYS 13 - HA GLN 72 lone 3 100 - 3 - HB3 ASP 53 - HA GLN 72 lone 2 65 - 3 - 4.0/2279=1 HB2 ASP 46 - HA GLN 72 lone 1 96 - 1 - Peak 10926 from cnoeabs.peaks (6.90, 2.27, 29.55 ppm; 4.52 A): 4 out of 35 assignments used, quality = 0.69: HE22 GLN 19 + HB2 GLN 19 OK 41 42 - 100 - 4.5=100 HZ PHE 99 + HB3 GLU 75 OK 22 70 - 32 - ~9945=4, 10781=3...(14) HZ PHE 99 + HB2 GLU 75 OK 22 69 - 32 - ~9945=4, 10781=3...(14) HZ PHE 99 + HB3 GLN 72 OK 14 55 - 26 - 10781=3, 2.2/10851=3...(11) HH2 TRP 80 - HB2 GLN 19 poor 8 65 - 12 - ~10513=4, ~10513=4, 5703/4.6=3 QD PHE 41 - HB2 GLN 19 lone 8 79 - 10 - ~10406=2, 5568/3.0=2 H TRP 60 - HB2 GLN 19 poor 7 68 - 11 - 6780/3.0=2, ~524=2...(4) QD PHE 41 - HB3 GLU 75 lone 7 100 - 7 - 5568/3.0=1, ~11055=1 QD PHE 41 - HB2 GLU 75 lone 7 100 - 7 - 5568/3.0=1, ~11055=1 HE22 GLN 19 - HB2 GLU 75 poor 7 61 - 11 - 4.5/525=1, 3.5/543=1...(4) HE22 GLN 19 - HB3 GLU 75 poor 7 61 - 11 - 4.5/525=1, 3.5/543=1...(4) H ASP 65 - HB3 GLN 72 lone 6 79 - 8 - 4.6/10491=2, 6847/3.0=2 H TRP 60 - HB3 GLN 72 lone 6 77 - 7 - 6788/4.5=1, 6775/3.0=1 H LEU 17 - HB2 GLN 19 lone 5 62 - 9 - 8841/3.0=3, 6239/4.6=1 HE22 GLN 19 - HB3 GLN 72 poor 5 48 - 11 - 4.5/525=1, 1.7/6218=1, 5.1/507=1 H LEU 17 - HB3 GLN 72 lone 5 71 - 7 - 4.8/10215=2 H LEU 17 - HB3 GLU 75 lone 4 87 - 5 - H LEU 17 - HB2 GLU 75 lone 4 87 - 5 - HZ PHE 99 - HB2 GLN 86 lone 4 52 - 8 - 3.8/10729=1 HZ PHE 99 - HB2 GLN 19 lone 4 48 - 9 - 3.8/10729=2, 2.2/10918=1...(4) QD PHE 41 - HB3 GLN 72 lone 4 88 - 5 - H TRP 60 - HB3 GLU 75 lone 3 93 - 3 - H TRP 60 - HB2 GLU 75 lone 3 93 - 3 - HE22 GLN 19 - HB2 GLN 86 lone 3 46 - 6 - H ASP 65 - HB3 GLU 75 lone 3 95 - 3 - H ASP 65 - HB2 GLU 75 lone 3 95 - 3 - H ASP 65 - HB2 GLN 19 lone 2 70 - 3 - HH2 TRP 80 - HB3 GLU 75 lone 2 90 - 2 - HH2 TRP 80 - HB2 GLU 75 lone 2 90 - 2 - H TRP 60 - HB2 GLN 86 lone 2 74 - 3 - HH2 TRP 80 - HB3 GLN 72 lone 2 74 - 3 - H LEU 17 - HB2 GLN 86 lone 2 68 - 3 - H ASP 65 - HB2 GLN 86 lone 1 76 - 2 - HH2 TRP 80 - HB2 GLN 86 lone 1 70 - 2 - QD PHE 41 - HB2 GLN 86 lone 1 84 - 2 - Peak 10927 from cnoeabs.peaks (0.80, 0.29, 21.33 ppm; 3.01 A): 10 out of 20 assignments used, quality = 0.92: HB3 LEU 55 + QD2 LEU 55 OK 41 45 - 91 - 3.1=88, 3.0/1659=5...(9) QD2 LEU 36 + QD2 LEU 55 OK 29 62 - 48 - 8248=13, 2.1/8250=5...(15) HG2 LYS 52 + QG2 VAL 76 OK 25 100 - 25 - 10929/2.1=5, 1.8/2410=3...(7) HG2 LYS 52 + QD2 LEU 55 OK 23 63 - 36 - 10432/2.1=7, ~10433=4...(11) QD1 ILE 67 + QD2 LEU 55 OK 22 62 - 36 - 8429/2.1=9, ~9754=4...(7) QG2 ILE 23 + QD2 LEU 55 OK 19 62 - 31 - 621/2.1=3, ~628=2...(12) QG2 ILE 28 + QG2 VAL 76 OK 18 97 - 19 - 8141=5, 10929/2.1=3...(5) QG2 VAL 69 + QD2 LEU 55 OK 13 55 - 24 - 8450/2.1=6, ~8451=5...(4) QG2 ILE 23 + QG2 VAL 76 OK 12 100 - 12 - 8141=3, 10929/2.1=1 QD2 LEU 36 + QG2 VAL 76 OK 11 100 - 11 - 8248=2, 10929/2.1=2 QD1 LEU 17 - QG2 VAL 76 poor 10 57 - 17 - 2.1/10211=6, 10929/2.1=2...(5) QG2 VAL 69 - QG2 VAL 76 lone 8 95 - 8 - QG2 ILE 28 - QD2 LEU 55 poor 7 58 - 13 - HB3 LEU 55 - QG2 VAL 76 lone 7 82 - 8 - QG2 ILE 90 - QG2 VAL 76 lone 6 96 - 7 - 8141=2, 3.2/8504=1 QD1 ILE 11 - QG2 VAL 76 lone 5 77 - 7 - QD1 ILE 11 - QD2 LEU 55 poor 5 41 - 12 - QD1 ILE 67 - QG2 VAL 76 lone 5 100 - 5 - QG2 ILE 90 - QD2 LEU 55 lone 3 57 - 5 - QD1 LEU 17 - QD2 LEU 55 lone 1 29 - 5 - 2.1/10211=1 Peak 10928 from cnoeabs.peaks (1.13, 0.29, 21.33 ppm; 4.77 A): 4 out of 22 assignments used, quality = 0.96: HB VAL 14 + QG2 VAL 76 OK 69 100 - 70 - 2.1/10854=24, ~8091=12...(15) HG3 ARG 66 + QD2 LEU 55 OK 60 63 - 95 - 9712/2.1=21, ~9710=18...(46) HB2 LYS 98 + QG2 VAL 76 OK 42 95 - 44 - 3.0/8505=10, 4.2/11255=7...(15) HD3 LYS 52 + QG2 VAL 76 OK 41 81 - 51 - 10930/2.1=7, 3.4/9955=5...(19) QD1 LEU 36 - QD2 LEU 55 OK 40 53 - 77 - 2.1/8248=13, 8250=9...(41) HD3 LYS 98 - QG2 VAL 76 OK 36 96 - 37 - 3.0/8505=10, 3.0/9955=5...(12) HD3 LYS 52 - QD2 LEU 55 OK 32 44 - 72 - 8333/2.1=14, ~10434=10...(28) HG LEU 51 - QG2 VAL 76 OK 27 93 - 29 - 2.1/9955=4, ~10911=3...(11) HG LEU 51 - QD2 LEU 55 OK 27 54 - 50 - ~8324=7, 10429/2.1=6...(19) HB2 LEU 51 - QD2 LEU 55 OK 23 46 - 49 - ~8324=6, 3.1/8071=5...(21) HB2 LEU 51 - QG2 VAL 76 OK 22 84 - 27 - 3.1/9955=4, ~10911=3...(10) QD1 LEU 36 - QG2 VAL 76 OK 21 92 - 23 - 10930/2.1=3, 2.1/8248=2...(7) HG3 ARG 66 - QG2 VAL 76 OK 19 100 - 19 - 10930/2.1=2, 1.8/9711=1...(7) HG2 LYS 13 - QG2 VAL 76 OK 16 93 - 17 - 4.9/9965=3, 10930/2.1=2...(4) HG3 LYS 13 - QG2 VAL 76 OK 16 93 - 17 - 4.9/9965=3, 10930/2.1=2...(4) HB2 LYS 98 - QD2 LEU 55 OK 14 55 - 25 - 3.0/8505=2, 4.2/11255=1...(8) HD3 LYS 98 - QD2 LEU 55 OK 14 56 - 24 - 9712/2.1=2, 3.0/8505=2...(6) HB VAL 14 - QD2 LEU 55 OK 13 62 - 21 - ~10852=4, 346/4.7=2...(8) HG3 LYS 13 - QD2 LEU 55 OK 12 54 - 23 - 8803/3.1=2, ~8803=1 HG2 LYS 13 - QD2 LEU 55 OK 12 54 - 23 - 8803/3.1=2, ~8803=1 QG2 THR 5 - QG2 VAL 76 lone 6 100 - 6 - 2.1/9961=2, 4.1/10505=1 QG2 THR 5 - QD2 LEU 55 lone 2 63 - 3 - Peak 10929 from cnoeabs.peaks (0.80, 0.94, 21.61 ppm; 2.88 A): 6 out of 34 assignments used, quality = 0.67: HG2 LYS 52 + QG1 VAL 76 OK 28 99 - 28 - 1533=5, 2.9/10930=3...(11) QG2 VAL 102 + QG1 VAL 76 OK 19 65 - 30 - ~8505=9, 10211/2.1=9...(7) QG2 ILE 28 + QG1 VAL 76 OK 19 91 - 21 - 3.2/8500=4, 8141/2.1=4...(9) QG2 ILE 28 + QG2 THR 74 OK 13 77 - 17 - 3.2/8500=3, 764=2...(5) QD1 LEU 17 + QG1 VAL 76 OK 11 71 - 15 - ~10211=3, 390=1...(5) QD2 LEU 36 + QG1 VAL 76 OK 10 98 - 11 - 2.1/10930=2, 8248/2.1=2, 8247=1 QD2 LEU 17 - QG1 VAL 76 poor 9 57 - 16 - 10211/2.1=4, 2.1/390=2...(4) QG2 ILE 23 - QG1 VAL 76 lone 8 100 - 8 - 8141/2.1=3 HG2 LYS 52 - QG2 THR 74 lone 8 87 - 9 - 1533=1 HG LEU 15 - QG1 VAL 76 poor 6 61 - 10 - 2.1/398=1, 2.1/406=1, 3.0/382=1 QD1 ILE 67 - QG1 VAL 76 lone 5 100 - 5 - HB3 LEU 55 - QG1 VAL 76 lone 5 70 - 7 - QG2 VAL 69 - QG1 VAL 76 lone 5 87 - 5 - QG2 ILE 90 - QG1 VAL 76 lone 5 90 - 5 - 8141/2.1=1 QD2 LEU 36 - QG2 THR 74 lone 4 85 - 5 - 8247=1 HB2 LYS 84 - QG1 VAL 76 lone 4 68 - 6 - QD1 ILE 67 - QG2 THR 74 lone 4 90 - 4 - QD1 ILE 11 - QG1 VAL 76 lone 3 63 - 5 - QG2 ILE 23 - QG2 THR 74 lone 3 90 - 3 - QG2 VAL 102 - QG2 THR 74 lone 3 53 - 5 - 2.1/10710=1 QD1 LEU 109 - QG1 VAL 76 lone 3 61 - 4 - HG LEU 15 - QG2 THR 74 lone 2 50 - 4 - QG2 VAL 69 - QG2 THR 74 lone 2 73 - 3 - QD1 LEU 17 - QG2 THR 74 lone 2 59 - 3 - QD1 ILE 11 - QG2 THR 74 lone 2 52 - 4 - QG2 ILE 90 - QG2 THR 74 lone 2 76 - 2 - QD2 LEU 17 - QG2 THR 74 lone 2 46 - 4 - QD1 LEU 109 - QG2 THR 74 lone 2 50 - 3 - HB3 LEU 55 - QG2 THR 74 lone 1 57 - 3 - HB2 LYS 84 - QG2 THR 74 lone 1 55 - 2 - QG2 VAL 6 - QG1 VAL 76 lone 1 68 - 1 - QG1 VAL 6 - QG1 VAL 76 lone 1 57 - 1 - QG2 VAL 6 - QG2 THR 74 lone 0 55 - 1 - QG1 VAL 6 - QG2 THR 74 lone 0 46 - 1 - Peak 10930 from cnoeabs.peaks (1.14, 0.94, 21.61 ppm; 3.10 A): 4 out of 22 assignments used, quality = 0.64: HB VAL 14 + QG1 VAL 76 OK 38 94 - 41 - ~10854=8, 2.1/356=6...(16) HD3 LYS 52 + QG1 VAL 76 OK 25 95 - 26 - 2.9/10929=4, 1566=3...(9) HB2 LYS 98 + QG1 VAL 76 OK 13 100 - 13 - ~8505=2, ~9960=1, ~9955=1 QD1 LEU 36 + QG1 VAL 76 OK 11 99 - 11 - 2.1/10929=2, 8250/2.1=1 HD3 LYS 98 - QG1 VAL 76 poor 9 82 - 11 - ~8505=2, ~9955=1 HG LEU 51 - QG1 VAL 76 poor 9 77 - 12 - 2.1/10911=2, ~9951=1, ~9955=1 HD3 LYS 52 - QG2 THR 74 lone 7 82 - 9 - 2.9/10929=1 HG3 ARG 66 - QG1 VAL 76 lone 7 99 - 7 - HB2 LEU 51 - QG1 VAL 76 poor 7 63 - 11 - 3.1/10911=2, 4.2/6648=1 HG2 LYS 13 - QG1 VAL 76 lone 6 99 - 6 - 5.0/6141=1, 4.9/8805=1 HG3 LYS 13 - QG1 VAL 76 lone 6 99 - 6 - 5.0/6141=1, 4.9/8805=1 HB VAL 14 - QG2 THR 74 lone 5 81 - 7 - 2.1/356=2 QD1 LEU 36 - QG2 THR 74 lone 5 88 - 5 - HG LEU 51 - QG2 THR 74 lone 3 64 - 5 - 2.1/10911=1 HB2 LEU 51 - QG2 THR 74 lone 3 52 - 5 - 3.1/10911=1 HG2 LYS 13 - QG2 THR 74 lone 2 88 - 2 - HG3 LYS 13 - QG2 THR 74 lone 2 88 - 2 - HG3 ARG 66 - QG2 THR 74 lone 2 88 - 2 - HB2 LYS 98 - QG2 THR 74 lone 2 89 - 2 - HD3 LYS 98 - QG2 THR 74 lone 1 69 - 2 - QG2 THR 5 - QG1 VAL 76 lone 1 100 - 1 - QG2 THR 5 - QG2 THR 74 lone 1 89 - 1 - Peak 10931 from cnoeabs.peaks (0.94, 3.65, 64.29 ppm; 5.04 A): 2 out of 14 assignments used, quality = 0.99: HG13 ILE 28 + HB2 SER 9 OK 93 99 - 94 - 3.0/8171=16, 9051=14...(29) HG13 ILE 28 + HB3 SER 9 OK 93 99 - 94 - 3.0/8171=16, 9051=14...(29) HG3 LYS 52 - HB3 SER 9 OK 16 100 - 16 - 8707/4.3=3, 756/8171=1 HG3 LYS 52 - HB2 SER 9 OK 16 100 - 16 - 8707/4.3=3, 756/8171=1 QG1 VAL 25 - HB2 SER 9 OK 13 77 - 17 - 8707/4.3=6, 8714/8702=1 QG1 VAL 25 - HB3 SER 9 OK 13 77 - 17 - 8707/4.3=6, 8714/8702=1 QG1 VAL 76 - HB3 SER 9 OK 12 100 - 12 - 8707/4.3=1, 8500/8040=1 QG1 VAL 76 - HB2 SER 9 OK 12 100 - 12 - 8707/4.3=1, 8500/8040=1 QG1 VAL 14 - HB3 SER 9 lone 10 100 - 10 - 8707/4.3=2 QG1 VAL 14 - HB2 SER 9 lone 10 100 - 10 - 8707/4.3=2 QG2 THR 74 - HB3 SER 9 lone 9 95 - 9 - 8707/4.3=2 QG2 THR 74 - HB2 SER 9 lone 9 95 - 9 - 8707/4.3=2 HB2 LEU 15 - HB3 SER 9 lone 7 98 - 7 - 8707/4.3=2 HB2 LEU 15 - HB2 SER 9 lone 7 98 - 7 - 8707/4.3=2 Peak 10932 from cnoeabs.peaks (1.26, 3.65, 64.29 ppm; 4.67 A): 2 out of 18 assignments used, quality = 0.99: HG12 ILE 28 + HB2 SER 9 OK 91 100 - 92 - 9050=15, 3.0/8171=15...(28) HG12 ILE 28 + HB3 SER 9 OK 91 100 - 92 - 9050=15, 3.0/8171=15...(28) HG12 ILE 67 - HB3 SER 9 OK 25 95 - 26 - 2.1/9750=4, ~9750=3...(11) HG12 ILE 67 - HB2 SER 9 OK 25 95 - 26 - 2.1/9750=4, ~9750=3...(11) HG2 ARG 66 - HB3 SER 9 OK 16 84 - 19 - 2.9/2042=2, 1.8/11163=1...(7) HG2 ARG 66 - HB2 SER 9 OK 16 84 - 19 - 2.9/2042=2, ~2042=1...(8) HD2 LYS 52 - HB3 SER 9 OK 11 91 - 12 - 2.9/10931=1, ~10931=1 HD2 LYS 52 - HB2 SER 9 OK 11 91 - 12 - 2.9/10931=1, ~10931=1 HG2 LYS 58 - HB3 SER 9 lone 7 96 - 8 - HG2 LYS 58 - HB2 SER 9 lone 7 96 - 8 - HB2 LEU 83 - HB2 SER 9 lone 6 82 - 7 - HB2 LEU 83 - HB3 SER 9 lone 6 82 - 7 - HB ILE 61 - HB3 SER 9 lone 5 99 - 5 - 2.1/9625=1 HB ILE 61 - HB2 SER 9 lone 5 99 - 5 - HG13 ILE 23 - HB3 SER 9 lone 3 65 - 5 - HG13 ILE 23 - HB2 SER 9 lone 3 65 - 5 - HB3 LEU 15 - HB3 SER 9 lone 2 57 - 3 - HB3 LEU 15 - HB2 SER 9 lone 2 57 - 3 - Peak 10933 from cnoeabs.peaks (-0.03, 0.66, 13.00 ppm; 4.06 A): 4 out of 4 assignments used, quality = 0.84: QB ALA 95 + QD1 ILE 90 OK 59 99 - 59 - 10124=23, 2.1/8522=19...(12) HB VAL 21 + QD1 ILE 28 OK 39 60 - 65 - 581=10, ~8121=9...(20) HB VAL 21 + QD1 ILE 90 OK 27 98 - 28 - 581=3, ~8141=2...(13) QB ALA 95 + QD1 ILE 28 OK 12 62 - 19 - 10124=7, 2.1/8522=5, 2.9/10121=4 Peak 10934 from cnoeabs.peaks (7.47, -0.02, 15.59 ppm; 4.47 A): 0 out of 5 assignments used, low quality = 0.42: HZ2 TRP 16 - QB ALA 95 OK 25 100 - 25 - 5.0/10927=13...(5) HZ3 TRP 16 - QB ALA 95 OK 23 77 - 29 - 6.6/10927=9, 2.5/10129=9...(7) HZ2 TRP 42 - QB ALA 95 poor 7 61 - 12 - 2.5/10130=3, 5.0/10131=2...(6) HZ2 TRP 60 - QB ALA 95 lone 6 99 - 6 - 5.0/10914=2, 5.0/10130=1 H VAL 25 - QB ALA 95 lone 3 88 - 3 - 8884/591=1 Peak 10935 from cnoeabs.peaks (4.01, 2.20, 34.24 ppm; 6.00 A): 3 out of 8 assignments used, quality = 0.93: HA ALA 93 + HG3 GLN 96 OK 83 100 - 84 - 2650/3.0=22, 7200/4.8=22...(14) HA GLU 54 + HG3 GLN 96 OK 40 81 - 49 - 2640/3.0=10, 2650/3.0=9...(14) HA ALA 64 + HG3 GLN 96 OK 35 92 - 38 - 2640/3.0=10, 2650/3.0=9...(9) HA ALA 93 - HG3 GLN 89 poor 8 56 - 15 - ~10094=3, 2583/3.0=2...(6) HA2 GLY 106 - HG3 GLN 96 lone 8 100 - 8 - 2640/3.0=2, 2650/3.0=2 HA GLU 54 - HG3 GLN 89 poor 4 39 - 11 - HA ALA 64 - HG3 GLN 89 lone 3 47 - 7 - ~6832=1 HA2 GLY 106 - HG3 GLN 89 lone 1 56 - 3 - Peak 10936 from cnoeabs.peaks (7.79, 3.12, 39.70 ppm; 5.48 A): 3 out of 4 assignments used, quality = 0.84: H VAL 102 + HB3 PHE 99 OK 58 84 - 70 - 10214/1.8=21...(7) HD22 ASN 71 + HB3 PHE 99 OK 46 100 - 46 - 10937/1.8=9, 6983=7...(13) H GLN 72 + HB3 PHE 99 OK 31 91 - 34 - 6993=6, 10937/1.8=6...(9) H THR 37 - HB3 PHE 99 lone 4 77 - 5 - Peak 10937 from cnoeabs.peaks (7.77, 3.02, 39.70 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.81: H VAL 102 + HB2 PHE 99 OK 60 100 - 60 - 10798/1.8=18, 10214=18...(5) HD22 ASN 71 + HB2 PHE 99 OK 37 90 - 42 - 10936/1.8=12, 3.5/3795=7...(8) H GLN 72 + HB2 PHE 99 OK 25 100 - 25 - 10936/1.8=8, 4.4/3795=7...(5) Peak 10938 from cnoeabs.peaks (6.84, 0.84, 25.77 ppm; 4.36 A): 4 out of 18 assignments used, quality = 0.85: HZ PHE 41 + HG LEU 15 OK 60 97 - 62 - 8821/2.1=20, 8824/2.1=19...(11) HZ PHE 41 + QD1 LEU 17 OK 41 98 - 42 - 2.2/11146=9, ~11145=7...(11) HZ PHE 104 + QD1 LEU 17 OK 25 96 - 26 - 11118=3, 11118/2.1=3...(11) HZ PHE 104 + HG LEU 15 OK 15 96 - 16 - 8821/2.1=4, 8824/2.1=4...(4) H ASP 65 - QD1 LEU 17 poor 7 61 - 12 - 11147/2.1=2, 4.6/9682=2...(5) H TRP 60 - HG LEU 15 poor 7 65 - 11 - 8821/2.1=4, 4.6/11146=2...(4) HZ2 TRP 80 - HG LEU 15 poor 7 67 - 10 - 8824/2.1=3, 8821/2.1=2, ~411=1 HD1 TRP 42 - HG LEU 15 lone 6 95 - 6 - 8821/2.1=2, 8824/2.1=2 HH2 TRP 80 - HG LEU 15 lone 5 70 - 7 - ~8824=2, 8821/2.1=2, ~8821=1 H TRP 60 - QD1 LEU 17 lone 5 65 - 8 - 11147/2.1=1 HZ2 TRP 80 - QD1 LEU 17 lone 4 68 - 7 - ~11147=1, 8114/8116=1 HH2 TRP 80 - QD1 LEU 17 lone 4 71 - 6 - ~10829=1, 11147/2.1=1 H ASP 65 - HG LEU 15 lone 4 60 - 6 - 8821/2.1=2 HD21 ASN 71 - HG LEU 15 lone 3 58 - 4 - 8824/2.1=2 HD21 ASN 87 - HG LEU 15 lone 3 89 - 3 - HD1 TRP 42 - QD1 LEU 17 lone 3 96 - 3 - HD21 ASN 71 - QD1 LEU 17 lone 2 59 - 3 - HD21 ASN 87 - QD1 LEU 17 lone 1 90 - 1 - Peak 10939 from cnoeabs.peaks (7.20, 3.65, 64.29 ppm; 4.57 A): 0 out of 12 assignments used, low quality = 0.38: HE21 GLN 27 - HB2 SER 9 OK 21 85 - 25 - 11135=4, 11135/1.8=4...(9) HE21 GLN 27 - HB3 SER 9 OK 21 85 - 25 - 11135=4, 11135/1.8=4...(9) HZ3 TRP 60 - HB3 SER 9 lone 4 91 - 5 - HZ3 TRP 60 - HB2 SER 9 lone 4 91 - 5 - QD PHE 104 - HB3 SER 9 lone 3 82 - 4 - QD PHE 104 - HB2 SER 9 lone 3 82 - 4 - HZ3 TRP 80 - HB3 SER 9 lone 2 95 - 2 - HZ3 TRP 80 - HB2 SER 9 lone 2 95 - 2 - HD1 TRP 60 - HB3 SER 9 lone 2 100 - 2 - HD1 TRP 60 - HB2 SER 9 lone 2 100 - 2 - HD21 ASN 85 - HB3 SER 9 lone 2 98 - 2 - HD21 ASN 85 - HB2 SER 9 lone 2 99 - 2 - Peak 10941 from cnoeabs.peaks (5.31, 5.05, 63.35 ppm; 3.85 A): 2 out of 2 assignments used, quality = 0.79: HA ASP 26 + HA PRO 35 OK 64 100 - 64 - 8547/3.6=19, 8549=18...(13) HA PHE 10 + HA PRO 35 OK 41 99 - 41 - 8045=10, 9132/2.3=8...(10) Peak 10944 from cnoeabs.peaks (4.97, 2.06, 27.30 ppm; 3.79 A): 2 out of 2 assignments used, quality = 0.90: HA SER 34 + HG2 PRO 35 OK 88 100 - 88 - 957/2.3=36, 959/2.3=36...(16) HA LEU 15 + HG2 PRO 35 OK 21 100 - 21 - 10945/1.8=7, 959/2.3=6...(5) Peak 10945 from cnoeabs.peaks (4.97, 1.90, 27.30 ppm; 3.70 A): 2 out of 2 assignments used, quality = 0.89: HA SER 34 + HG3 PRO 35 OK 86 100 - 86 - 957/2.3=35, 959/2.3=35...(16) HA LEU 15 + HG3 PRO 35 OK 19 99 - 19 - 10944/1.8=7, 959/2.3=6 Peak 10946 from cnoeabs.peaks (1.76, 5.05, 63.35 ppm; 4.33 A): 2 out of 6 assignments used, quality = 1.00: HB3 PRO 35 + HA PRO 35 OK 100 100 - 100 - 2.3=100 HB3 LEU 36 + HA PRO 35 OK 65 98 - 67 - 9155=13, 4.6/8268=11...(18) HB2 GLN 96 - HA PRO 35 OK 38 65 - 58 - 987/2.3=8, ~2656=6...(19) HG LEU 55 - HA PRO 35 OK 28 96 - 29 - 987/2.3=4, 963/3.6=4...(11) HB ILE 23 - HA PRO 35 OK 26 96 - 27 - 987/2.3=4, 963/3.6=3...(13) HG12 ILE 23 - HA PRO 35 OK 14 59 - 23 - ~637=2, 987/2.3=2...(12) Peak 10947 from cnoeabs.peaks (3.67, 5.05, 63.35 ppm; 4.48 A): 3 out of 12 assignments used, quality = 0.97: HD2 PRO 35 + HA PRO 35 OK 88 88 - 100 - 3.6=100 HB3 SER 34 + HA PRO 35 OK 57 92 - 62 - 954/4.8=23, 8557/3.8=14...(8) HA GLN 96 + HA PRO 35 OK 46 88 - 52 - 998/2.3=7, 990/2.3=6...(16) HA GLU 63 - HA PRO 35 OK 45 100 - 45 - 1959/2.3=6, 1957/3.8=5...(18) HA2 GLY 97 - HA PRO 35 OK 31 100 - 32 - 2680/3.6=7, ~7236=5...(10) HA GLN 50 - HA PRO 35 OK 13 84 - 15 - 1394/3.8=4, 998/2.3=3...(6) HA LEU 55 - HA PRO 35 OK 13 68 - 19 - 998/2.3=3, 4.3/10946=3...(9) HB3 PHE 79 - HA PRO 35 lone 9 100 - 9 - 2513/3.6=1, 990/2.3=1 HA LEU 83 - HA PRO 35 lone 7 97 - 7 - 998/2.3=1, 990/2.3=1 HB3 SER 9 - HA PRO 35 lone 6 87 - 7 - 8702/10941=2 HB2 SER 9 - HA PRO 35 lone 6 84 - 7 - 8702/10941=2 HB3 SER 38 - HA PRO 35 lone 3 81 - 4 - Peak 10948 from cnoeabs.peaks (9.26, 5.05, 63.35 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.96: H LEU 36 + HA PRO 35 OK 96 96 - 100 - 3.6=100 H TRP 42 - HA PRO 35 OK 11 57 - 19 - 1000/2.3=3, 6432=3...(7) Peak 10949 from cnoeabs.peaks (1.62, 3.86, 49.50 ppm; 5.40 A): 5 out of 13 assignments used, quality = 1.00: HB3 PRO 43 + HD3 PRO 43 OK 90 90 - 100 - 3.0=100 HD2 LYS 58 + HD3 PRO 43 OK 69 100 - 69 - 3.0/1206=8, 3.6/11178=6...(33) HB2 ARG 44 + HD3 PRO 43 OK 64 100 - 65 - 3.9/1210=21, ~9251=11...(22) HD3 LYS 31 + HD3 PRO 43 OK 50 100 - 50 - 1245/2.3=4, ~1245=4...(31) HD2 LYS 31 + HD3 PRO 43 OK 50 100 - 50 - 1245/2.3=4, ~1245=4...(31) HB2 LEU 70 - HD3 PRO 43 OK 43 98 - 44 - 1.8/1207=5, 4.0/6942=5...(20) HB2 GLN 50 - HD3 PRO 43 OK 15 100 - 15 - ~9391=1, ~9564=1...(6) HG13 ILE 67 - HD3 PRO 43 OK 14 91 - 16 - ~9756=2, ~8432=2...(7) HB3 LYS 13 - HD3 PRO 43 poor 10 93 - 10 - 3.8/1206=2, 3.8/1206=2 HB ILE 11 - HD3 PRO 43 lone 9 98 - 9 - HB2 LEU 55 - HD3 PRO 43 lone 9 96 - 9 - 10783/4.6=1 HB2 ARG 66 - HD3 PRO 43 poor 9 77 - 11 - ~9726=2, ~9727=1, ~9720=1 HB ILE 28 - HD3 PRO 43 lone 8 100 - 8 - 4.5/9068=1 Peak 10950 from cnoeabs.peaks (2.59, 2.28, 36.59 ppm; 3.87 A): 0 out of 12 assignments used, low quality = 0.42: HG3 GLU 75 - HG3 GLU 101 OK 24 100 - 24 - 2387/3.0=3, 2386=3...(8) HG3 GLU 75 - HG2 GLU 101 OK 24 100 - 24 - 2387/3.0=3, 2386=3...(8) HG3 GLU 75 - HG3 GLU 94 lone 5 49 - 9 - HE2 LYS 13 - HG3 GLU 101 lone 3 99 - 3 - HE2 LYS 13 - HG2 GLU 101 lone 3 99 - 3 - HB2 ASP 46 - HG3 GLU 101 lone 2 100 - 2 - HB2 ASP 46 - HG2 GLU 101 lone 2 100 - 2 - HB3 ASP 53 - HG2 GLU 101 lone 2 88 - 2 - HB3 ASP 53 - HG3 GLU 101 lone 2 88 - 2 - HB3 ASP 53 - HG3 GLU 94 lone 1 38 - 3 - 4.5/6688=2 HB2 ASP 46 - HG3 GLU 94 lone 1 49 - 1 - HE2 LYS 13 - HG3 GLU 94 lone 1 48 - 1 - Peak 10951 from cnoeabs.peaks (6.77, 1.83, 29.77 ppm; 4.64 A): 1 out of 10 assignments used, quality = 0.99: HE21 GLN 86 + HB3 GLN 86 OK 99 99 - 100 - 4.6=100 HE21 GLN 49 - HB3 GLN 86 OK 36 90 - 40 - 6569/1.8=5, 3367/3.0=5...(15) HD22 ASN 78 - HB3 GLN 86 OK 33 86 - 38 - 1.7/3343=5, 3367/3.0=5...(15) HE21 GLN 89 - HB3 GLN 86 OK 21 73 - 29 - 7509=3, 3367/3.0=3...(14) HE21 GLN 86 - HB3 GLU 110 OK 21 100 - 21 - 3.5/3348=4, 7509=4...(7) HE21 GLN 49 - HB3 GLU 110 lone 6 92 - 6 - HE21 GLN 89 - HB3 GLU 110 lone 5 75 - 6 - HD22 ASN 78 - HB3 GLU 110 lone 3 88 - 3 - HD21 ASN 71 - HB3 GLN 86 lone 2 64 - 3 - HD21 ASN 71 - HB3 GLU 110 lone 2 65 - 2 - Peak 10960 from cnoeabs.peaks (7.63, 3.70, 57.28 ppm; 4.32 A): 8 out of 18 assignments used, quality = 0.94: HE22 GLN 96 + HA GLN 96 OK 65 98 - 66 - 5.4=52, 7201/3.0=9...(6) H GLU 54 + HA LEU 55 OK 38 86 - 44 - 6696/3.0=15, 6713/3.6=12...(12) H GLU 54 + HA GLN 96 OK 34 99 - 34 - 9469/3.0=5, 6676=5...(13) H GLU 94 + HA GLN 96 OK 30 93 - 32 - 7186/3.0=15...(5) HE22 GLN 96 + HA LEU 55 OK 16 84 - 19 - 10957=3, 6713/3.6=3...(8) H LYS 84 + HA GLN 96 OK 13 75 - 17 - 7201/3.0=3, 6676=2...(8) HD21 ASN 20 + HA GLN 96 OK 13 100 - 13 - 2676/4.2=3, 7221/5.4=2...(7) H LYS 84 + HA LEU 55 OK 12 60 - 20 - 6696/3.0=4, 6713/3.6=4...(5) H ASN 68 - HA LEU 55 poor 8 57 - 14 - 6893/3.6=5, 4.7/1660=3...(4) H GLU 94 - HA LEU 55 poor 8 78 - 10 - 6696/3.0=4, 6713/3.6=2 HD21 ASN 108 - HA LEU 55 lone 5 83 - 6 - 6713/3.6=2, 6696/3.0=1 HE21 GLN 19 - HA GLN 96 lone 4 100 - 4 - H ASN 68 - HA GLN 96 lone 4 71 - 6 - 6904/3.0=1, 4.7/6868=1 HE21 GLN 19 - HA LEU 55 lone 3 88 - 3 - H ARG 44 - HA GLN 96 lone 3 71 - 4 - HD21 ASN 20 - HA LEU 55 lone 3 87 - 3 - H ARG 44 - HA LEU 55 lone 3 57 - 5 - HD21 ASN 108 - HA GLN 96 lone 2 97 - 2 - Peak 10961 from cnoeabs.peaks (6.77, 7.48, 40.25 ppm; 2.48 A): 0 out of 0 assignments used, low quality = 0.00: Peak 10962 from cnoeabs.peaks (7.48, 6.76, 40.25 ppm; 2.51 A): 0 out of 0 assignments used, low quality = 0.00: Peak 10963 from cnoeabs.peaks (7.17, 2.27, 34.24 ppm; 4.80 A): 5 out of 25 assignments used, quality = 0.76: QD PHE 104 + HG2 GLN 96 OK 51 100 - 51 - 10964/1.8=14...(12) HD21 ASN 85 + HG2 GLN 96 OK 19 63 - 30 - 10964/1.8=6, ~2669=5...(8) HE21 GLN 27 + HG2 GLN 96 OK 17 100 - 17 - 10964/1.8=6, 10959/3.5=4...(4) HD21 ASN 85 + HG2 GLN 86 OK 17 49 - 35 - ~10013=12, 10012/1.8=10...(6) HD1 TRP 60 + HG2 GLN 96 OK 11 90 - 12 - 10964/1.8=3, 10696/4.2=3...(4) HD1 TRP 16 - HG2 GLN 96 lone 8 93 - 9 - 10696/4.2=3, 10964/1.8=2 HD1 TRP 60 - HG2 GLN 89 lone 5 69 - 7 - 5.1/10916=1, 5639/4.0=1 QD PHE 104 - HG2 GLN 89 lone 4 83 - 5 - QD PHE 104 - HG2 GLN 86 lone 4 87 - 5 - HE21 GLN 27 - HG2 GLN 89 lone 3 83 - 4 - HD1 TRP 60 - HG3 GLN 89 lone 3 56 - 5 - 5639/4.0=1, 5.1/10916=1 HE21 GLN 27 - HG2 GLN 72 lone 3 70 - 4 - QD PHE 104 - HG3 GLN 89 lone 3 69 - 4 - HE21 GLN 27 - HG3 GLN 89 lone 2 69 - 3 - HD1 TRP 60 - HG2 GLN 86 lone 2 73 - 2 - QD PHE 104 - HG2 GLN 72 lone 2 70 - 3 - HE21 GLN 27 - HG2 GLN 86 lone 2 87 - 2 - HD21 ASN 85 - HG2 GLN 89 lone 2 46 - 3 - HD1 TRP 16 - HG2 GLN 89 lone 2 72 - 2 - HD1 TRP 16 - HG2 GLN 86 lone 1 76 - 1 - HD1 TRP 60 - HG2 GLN 72 lone 1 57 - 2 - HD1 TRP 16 - HG3 GLN 89 lone 1 59 - 2 - HD21 ASN 85 - HG3 GLN 89 lone 1 36 - 2 - HD21 ASN 85 - HG2 GLN 72 lone 1 37 - 2 - HD1 TRP 16 - HG2 GLN 72 lone 1 60 - 1 - Peak 10964 from cnoeabs.peaks (7.18, 2.20, 34.24 ppm; 5.10 A): 4 out of 12 assignments used, quality = 0.74: QD PHE 104 + HG3 GLN 96 OK 50 100 - 51 - 10959/3.5=14...(10) HE21 GLN 27 + HG3 GLN 96 OK 23 100 - 23 - 10959/3.5=5, 10963/1.8=5...(6) HD21 ASN 85 + HG3 GLN 96 OK 22 71 - 31 - 1.7/2669=7, 10963/1.8=5...(8) HD1 TRP 60 + HG3 GLN 96 OK 13 94 - 13 - 10696/4.2=3, 10959/3.5=3 HD1 TRP 16 - HG3 GLN 96 lone 9 88 - 10 - 10696/4.2=3, 10963/1.8=2 HZ3 TRP 80 - HG3 GLN 96 lone 4 59 - 7 - 10959/3.5=1 QD PHE 104 - HG3 GLN 89 lone 3 56 - 6 - 10963/1.8=1 HD1 TRP 60 - HG3 GLN 89 lone 3 48 - 6 - 5639/4.0=2, 10963/1.8=1 HE21 GLN 27 - HG3 GLN 89 lone 2 56 - 4 - HZ3 TRP 80 - HG3 GLN 89 lone 1 27 - 4 - ~11240=2 HD1 TRP 16 - HG3 GLN 89 lone 1 44 - 2 - HD21 ASN 85 - HG3 GLN 89 lone 1 33 - 3 - Peak 10965 from cnoeabs.peaks (7.29, 2.20, 34.24 ppm; 4.87 A): 7 out of 30 assignments used, quality = 0.89: QE PHE 104 + HG3 GLN 96 OK 47 87 - 54 - 2.2/10964=13, ~10963=9...(12) H ASN 20 + HG3 GLN 96 OK 35 87 - 41 - 6241=6, 3.0/552=6...(12) QD PHE 99 + HG3 GLN 96 OK 31 97 - 32 - 10730=7, 10958/3.5=4...(13) HE22 GLN 86 + HG3 GLN 96 OK 30 96 - 31 - 10030/4.2=6, 10958/3.5=6...(10) H PHE 99 + HG3 GLN 96 OK 15 77 - 20 - 10141/4.9=7, 4.5/10730=4...(7) HE22 GLN 86 + HG3 GLN 89 OK 11 51 - 22 - 7517/3.0=4, 7520/3.5=2...(9) QE PHE 79 + HG3 GLN 96 OK 11 93 - 12 - 10958/3.5=2, 11258/4.2=2...(5) H ASN 20 - HG3 GLN 89 poor 10 43 - 23 - 8115/3.0=5, 6241=3...(9) HE3 TRP 60 - HG3 GLN 96 poor 10 98 - 10 - 5.1/10964=2, 10916/1.8=2...(5) HH2 TRP 60 - HG3 GLN 96 poor 9 79 - 12 - 10141/4.9=2, 10958/3.5=2...(4) HE3 TRP 48 - HG3 GLN 96 lone 8 96 - 8 - 10141/4.9=2, 10958/3.5=1...(4) HE3 TRP 80 - HG3 GLN 96 lone 7 97 - 7 - 10958/3.5=1, 11260/3.5=1 HZ PHE 79 - HG3 GLN 96 poor 7 61 - 11 - 11260/3.5=2, 10958/3.5=2...(5) QD PHE 99 - HG3 GLN 89 poor 6 51 - 12 - 10730=2, 10730/1.8=1 HH2 TRP 42 - HG3 GLN 96 lone 5 99 - 5 - HE3 TRP 60 - HG3 GLN 89 poor 5 52 - 10 - 10916/1.8=2, ~10833=2...(4) HH2 TRP 60 - HG3 GLN 89 poor 5 38 - 14 - 11083/3.5=4, ~10833=2...(5) QE PHE 10 - HG3 GLN 96 lone 3 63 - 5 - 10141/4.9=2 HE3 TRP 80 - HG3 GLN 89 lone 3 51 - 5 - 11240/3.5=3 QE PHE 104 - HG3 GLN 89 lone 2 43 - 6 - HZ PHE 10 - HG3 GLN 96 lone 2 71 - 3 - H PHE 99 - HG3 GLN 89 lone 2 37 - 6 - 4.5/10730=1, 3.3/10163=1 HZ2 TRP 48 - HG3 GLN 96 lone 2 71 - 2 - HE3 TRP 48 - HG3 GLN 89 lone 1 51 - 2 - QE PHE 79 - HG3 GLN 89 lone 1 48 - 2 - HH2 TRP 42 - HG3 GLN 89 lone 1 53 - 2 - HZ2 TRP 48 - HG3 GLN 89 lone 1 33 - 2 - QE PHE 10 - HG3 GLN 89 lone 1 29 - 2 - HZ PHE 10 - HG3 GLN 89 lone 1 33 - 2 - HZ PHE 79 - HG3 GLN 89 lone 1 28 - 2 - Peak 10972 from cnoeabs.peaks (7.04, 2.35, 29.35 ppm; 5.77 A): 2 out of 14 assignments used, quality = 0.99: HE21 GLN 81 + HB2 GLN 81 OK 98 98 - 100 - 4.6=100 QD PHE 10 + HB2 GLN 81 OK 52 100 - 52 - 10636/3.0=8, ~11138=7...(16) HE22 GLN 72 - HB2 GLN 81 OK 42 86 - 49 - ~7011=9, 9876/3.0=8...(11) HE22 GLN 72 - HB2 GLU 101 OK 33 87 - 38 - 7014/4.1=8, 5.4/10922=6...(13) HE21 GLN 81 - HB2 GLU 101 OK 31 99 - 32 - 3.5/10614=7, 4.6/10597=6...(6) QE PHE 99 - HB2 GLN 81 OK 24 98 - 24 - 10636/3.0=3, ~10659=3...(10) QE PHE 99 - HB2 GLU 101 OK 23 98 - 24 - 2.2/10194=4, ~10708=3...(9) QE PHE 40 - HB2 GLU 101 OK 16 79 - 20 - 2.2/10764=5, 10397=2...(8) HD21 ASN 68 - HB2 GLN 81 OK 13 94 - 14 - 9771/1.8=3, 9777/3.0=3...(5) QD PHE 10 - HB2 GLU 101 OK 11 100 - 11 - 4.5/8748=2 QE PHE 40 - HB2 GLN 81 lone 7 78 - 8 - 2.2/10891=1 H LYS 58 - HB2 GLN 81 lone 6 83 - 7 - 10636/3.0=1, 4.5/6737=1 HD21 ASN 68 - HB2 GLU 101 lone 4 94 - 5 - H LYS 58 - HB2 GLU 101 lone 3 84 - 4 - Peak 10973 from cnoeabs.peaks (7.31, 2.50, 34.23 ppm; 3.76 A): 3 out of 26 assignments used, quality = 0.96: HE22 GLN 81 + HG3 GLN 81 OK 82 82 - 100 - 3.5=100 HE22 GLN 86 + HG3 GLN 86 OK 64 64 - 100 - 3.5=100 HE3 TRP 80 + HG3 GLN 81 OK 30 100 - 30 - 11291/4.9=9, 10933/3.0=8...(7) HE22 GLN 86 - HG3 GLN 81 OK 20 69 - 30 - 1.7/7511=7, 7519=6...(10) HZ PHE 10 - HG3 GLN 81 OK 20 97 - 20 - ~10650=3, 10639/1.8=3...(9) HE22 GLN 81 - HG3 GLN 86 OK 18 76 - 25 - 3.5/10600=6, 1.7/10976=4...(8) QD PHE 99 - HG3 GLN 81 OK 13 100 - 13 - 10639/1.8=2, 10659/3.7=2...(7) QE PHE 79 - HG3 GLN 81 lone 8 100 - 8 - 10619/4.9=2, 10639/1.8=1 HE3 TRP 60 - HG3 GLN 81 lone 7 100 - 7 - 10659/3.7=2, 10639/1.8=1 QD PHE 99 - HG3 GLN 86 lone 7 96 - 7 - 10729/1.8=1 H ASN 20 - HG3 GLN 81 lone 7 100 - 7 - 8862/1.8=2, 10659/3.7=1 HE3 TRP 80 - HG3 GLN 86 lone 7 96 - 7 - 11240/3.5=3 HZ2 TRP 48 - HG3 GLN 81 lone 7 97 - 7 - 10639/1.8=1 H ASN 20 - HG3 GLN 86 lone 5 96 - 5 - QE PHE 79 - HG3 GLN 86 lone 4 97 - 4 - HE3 TRP 48 - HG3 GLN 81 lone 4 69 - 6 - QE PHE 104 - HG3 GLN 81 lone 3 100 - 3 - QE PHE 104 - HG3 GLN 86 lone 3 96 - 3 - HZ PHE 10 - HG3 GLN 86 lone 3 92 - 3 - HE3 TRP 60 - HG3 GLN 86 lone 2 96 - 3 - HE3 TRP 48 - HG3 GLN 86 lone 2 64 - 4 - HH2 TRP 42 - HG3 GLN 81 lone 2 77 - 3 - HZ3 TRP 42 - HG3 GLN 81 lone 2 77 - 3 - HZ2 TRP 48 - HG3 GLN 86 lone 2 92 - 2 - HH2 TRP 42 - HG3 GLN 86 lone 1 71 - 2 - HZ3 TRP 42 - HG3 GLN 86 lone 1 71 - 1 - Peak 10980 from cnoeabs.peaks (7.53, 3.77, 62.23 ppm; 4.15 A): 4 out of 6 assignments used, quality = 0.70: * H LEU 83 + HA TRP 80 OK 51 100 - 51 - 4.7/10004=11, 4.0/9997=9...(10) H ALA 95 + HA TRP 80 OK 17 98 - 18 - 2.9/2522=4, 7196/3.0=3...(6) HZ2 TRP 42 + HA TRP 80 OK 16 96 - 16 - 4.3/10008=4, 5601/4.7=2...(5) H GLU 75 + HA TRP 80 OK 12 99 - 12 - 10618/3.6=2, 11128=2 H GLN 86 - HA TRP 80 lone 4 65 - 6 - 10618/3.6=1 HD22 ASN 87 - HA TRP 80 lone 2 85 - 2 - Peak 10981 from cnoeabs.peaks (7.38, 3.47, 28.94 ppm; 5.45 A): 1 out of 2 assignments used, quality = 0.51: HH2 TRP 16 + HB3 TRP 80 OK 51 85 - 60 - 11037/3.6=22...(6) HE22 GLN 50 - HB3 TRP 80 lone 6 77 - 7 - 11037/3.6=3, 10008/3.0=2 Peak 10983 from cnoeabs.peaks (3.47, 7.35, 124.14 ppm; 5.90 A): 4 out of 6 assignments used, quality = 0.88: HB3 TRP 80 + HH2 TRP 16 OK 77 100 - 78 - 10981=36, 3.0/10008=33...(7) HA ALA 95 + HH2 TRP 16 OK 26 100 - 26 - ~10934=14, 10133/4.3=6...(5) HA LEU 51 + HH2 TRP 16 OK 18 100 - 18 - 2.9/10807=3, ~5534=2...(7) HA GLN 49 + HH2 TRP 16 OK 11 97 - 11 - 3.6/6595=6 HA ARG 66 - HH2 TRP 16 lone 8 98 - 8 - 2030/4.3=2, 2522/10008=1 HB2 SER 38 - HH2 TRP 16 lone 6 93 - 7 - Peak 10984 from cnoeabs.peaks (6.94, 0.29, 21.33 ppm; 4.01 A): 4 out of 20 assignments used, quality = 0.75: HZ PHE 99 + QG2 VAL 76 OK 54 100 - 54 - 2.2/10503=13...(11) HE21 GLN 72 + QG2 VAL 76 OK 25 92 - 28 - 5.4/9883=10, 4.5/9882=5...(7) H LEU 17 + QG2 VAL 76 OK 15 96 - 16 - 4.8/10211=5, 10985/2.1=3...(5) HZ3 TRP 48 + QG2 VAL 76 OK 14 100 - 14 - 10985/2.1=3, 2.5/11255=2...(4) H ILE 61 - QD2 LEU 55 poor 9 35 - 25 - 5.0/8351=5, 2.9/1902=4...(11) HZ3 TRP 48 - QD2 LEU 55 poor 8 63 - 13 - ~9331=4, ~9331=3...(4) QE PHE 41 - QG2 VAL 76 lone 6 77 - 8 - 2.2/10504=2, 10985/2.1=1...(4) HZ PHE 99 - QD2 LEU 55 lone 6 62 - 9 - 3.8/10168=3, 2.2/10503=1 H ILE 61 - QG2 VAL 76 lone 5 68 - 7 - 4.6/10504=1 QD PHE 41 - QG2 VAL 76 lone 4 65 - 6 - 4.6/9235=2 HE21 GLN 72 - QD2 LEU 55 lone 3 53 - 6 - HE22 GLN 19 - QG2 VAL 76 lone 3 100 - 3 - HD22 ASN 108 - QG2 VAL 76 lone 3 94 - 3 - HD2 HIS 7 - QG2 VAL 76 lone 3 93 - 3 - H LEU 17 - QD2 LEU 55 lone 2 57 - 4 - 4.8/10211=1 QE PHE 41 - QD2 LEU 55 lone 2 41 - 4 - HD22 ASN 108 - QD2 LEU 55 lone 2 54 - 3 - QD PHE 41 - QD2 LEU 55 lone 1 34 - 4 - 4.6/9235=1 HE22 GLN 19 - QD2 LEU 55 lone 1 63 - 1 - HD2 HIS 7 - QD2 LEU 55 lone 1 54 - 1 - Peak 10985 from cnoeabs.peaks (6.95, 0.94, 21.61 ppm; 4.69 A): 7 out of 20 assignments used, quality = 0.90: HZ PHE 99 + QG1 VAL 76 OK 62 96 - 64 - 10855/2.1=14, ~10503=11...(12) HZ3 TRP 48 + QG2 THR 74 OK 25 88 - 28 - 5.9/9919=11, 4.3/9916=4...(9) HZ3 TRP 48 + QG1 VAL 76 OK 25 99 - 25 - 5.9/9919=6, 10984/2.1=4...(7) H LEU 17 + QG1 VAL 76 OK 25 85 - 29 - 4.3/8834=6, 4.3/8832=4...(11) HE21 GLN 72 + QG1 VAL 76 OK 21 99 - 21 - 10984/2.1=6, ~10503=4...(7) H ALA 57 + QG1 VAL 76 OK 15 75 - 20 - 9923/3.2=5, 6736/2.1=3...(7) QE PHE 41 + QG1 VAL 76 OK 11 92 - 12 - 2.2/9918=2, 2.2/9918=2...(5) HZ PHE 99 - QG2 THR 74 poor 10 84 - 12 - 3.8/10917=1, 10705=1...(5) H LEU 17 - QG2 THR 74 poor 9 72 - 13 - 4.3/8834=3, 4.3/8832=2...(4) H ALA 57 - QG2 THR 74 poor 8 62 - 13 - 9923/3.2=3, 6731/4.0=2 H ILE 61 - QG1 VAL 76 lone 8 85 - 9 - 4.6/9918=2, 10984/2.1=1 HE21 GLN 72 - QG2 THR 74 lone 5 87 - 6 - H ILE 61 - QG2 THR 74 lone 4 72 - 6 - 9628/2.1=1 HD22 ASN 108 - QG1 VAL 76 lone 4 99 - 4 - QE PHE 41 - QG2 THR 74 lone 4 78 - 5 - HE22 GLN 19 - QG1 VAL 76 lone 3 99 - 3 - HD2 HIS 7 - QG1 VAL 76 lone 3 99 - 3 - HD22 ASN 108 - QG2 THR 74 lone 2 88 - 2 - HD2 HIS 7 - QG2 THR 74 lone 2 88 - 2 - HE22 GLN 19 - QG2 THR 74 lone 2 87 - 2 - Peak 10986 from cnoeabs.peaks (4.73, 7.68, 119.93 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.96: HA TRP 16 + HE3 TRP 16 OK 93 93 - 100 - 4.8=100 HA PHE 79 + HE3 TRP 16 OK 51 98 - 52 - 3.6/7160=11, 3.0/2506=9...(10) HA LEU 36 - HE3 TRP 16 OK 15 97 - 15 - 10805/6.0=6, 433/4.2=3 Peak 10987 from cnoeabs.peaks (0.64, 7.47, 115.68 ppm; 4.48 A): 3 out of 3 assignments used, quality = 0.63: QD1 LEU 83 + HZ2 TRP 16 OK 44 67 - 67 - 10297/2.5=22...(9) QD1 ILE 90 + HZ2 TRP 16 OK 21 86 - 24 - 10686=13, 10297/2.5=5...(5) QD2 LEU 12 + HZ2 TRP 16 OK 16 99 - 16 - 10297/2.5=6, 2.1/671=2...(5) Peak 10988 from cnoeabs.peaks (4.72, 0.70, 22.15 ppm; 4.54 A): 3 out of 7 assignments used, quality = 0.53: HA TRP 16 + QG2 VAL 21 OK 29 99 - 29 - 3.6/10865=6, 3.0/8871=5...(8) HA PHE 79 + QG2 VAL 21 OK 22 90 - 25 - 3.6/8881=14, 3.0/8871=7 HA LEU 36 + QG2 VAL 21 OK 14 100 - 14 - ~8880=4, ~9235=3...(4) HA ILE 90 - QG2 VAL 21 poor 8 63 - 13 - 3.2/11149=3, ~8141=3...(5) HA LEU 12 - QG2 VAL 21 lone 6 71 - 9 - 3.6/8881=2, 10292/8873=1 HA HIS 7 - QG2 VAL 21 lone 3 68 - 5 - 3.0/594=1 HA ASN 108 - QG2 VAL 21 lone 1 79 - 2 - Peak 10989 from cnoeabs.peaks (7.29, -0.33, 14.52 ppm; 6.00 A): 5 out of 13 assignments used, quality = 0.94: HH2 TRP 42 + QG2 ILE 77 OK 75 97 - 77 - 2.5/10817=38...(9) HE3 TRP 48 + QG2 ILE 77 OK 39 94 - 41 - 4.2/2439=13, 8654/3.2=9...(7) QE PHE 79 + QG2 ILE 77 OK 28 96 - 30 - 6.5/11063=6, ~10839=5...(7) QD PHE 99 + QG2 ILE 77 OK 24 99 - 25 - 10168/8865=8...(5) HZ2 TRP 48 + QG2 ILE 77 OK 23 77 - 30 - 6.5/2439=9, 9969/3.2=8...(7) HE3 TRP 80 - QG2 ILE 77 OK 19 99 - 20 - 5.0/9967=3, 8875/8865=3...(6) QE PHE 104 - QG2 ILE 77 OK 15 91 - 17 - 2.2/9967=5, 9969/3.2=2 HE22 GLN 86 - QG2 ILE 77 OK 12 94 - 12 - 10049/3.2=4, ~10046=2...(4) HE3 TRP 60 - QG2 ILE 77 lone 9 99 - 9 - 9969/3.2=1 H ASN 20 - QG2 ILE 77 lone 8 91 - 9 - 8875/8865=2, 8114/9967=1 HH2 TRP 60 - QG2 ILE 77 lone 6 73 - 9 - ~10895=1 H PHE 99 - QG2 ILE 77 lone 6 71 - 9 - 4.8/2442=2, 8875/8865=2 HZ PHE 10 - QG2 ILE 77 lone 5 77 - 7 - Peak 10992 from cnoeabs.peaks (7.75, 7.39, 22.20 ppm; 4.25 A): 0 out of 0 assignments used, low quality = 0.00: Peak 10995 from cnoeabs.peaks (4.53, 2.95, 30.74 ppm; 2.67 A): 0 out of 0 assignments used, low quality = 0.00: Peak 10996 from cnoeabs.peaks (4.53, 2.90, 30.74 ppm; 2.91 A): 0 out of 0 assignments used, low quality = 0.00: Peak 10998 from cnoeabs.peaks (7.85, 2.95, 30.74 ppm; 3.80 A): 0 out of 0 assignments used, low quality = 0.00: Peak 11000 from cnoeabs.peaks (9.26, 2.06, 27.30 ppm; 5.26 A): 2 out of 2 assignments used, quality = 0.65: H LEU 36 + HG2 PRO 35 OK 60 96 - 63 - 11003/1.8=43...(5) H TRP 42 + HG2 PRO 35 OK 11 57 - 20 - 1000/2.3=6, 992/2.3=6...(4) Peak 11001 from cnoeabs.peaks (9.21, 1.76, 31.95 ppm; 4.85 A): 2 out of 3 assignments used, quality = 0.71: H GLN 27 + HB3 PRO 35 OK 66 79 - 84 - 3.6/9132=23...(18) H TRP 16 + HB3 PRO 35 OK 13 73 - 17 - 11002/1.8=6, 10805/4.9=3...(4) HE1 TRP 80 - HB3 PRO 35 lone 4 100 - 4 - 11002/1.8=2 Peak 11002 from cnoeabs.peaks (9.19, 2.18, 31.95 ppm; 5.43 A): 2 out of 4 assignments used, quality = 0.89: H GLN 27 + HB2 PRO 35 OK 86 95 - 90 - 11001/1.8=35...(24) H TRP 16 + HB2 PRO 35 OK 24 92 - 26 - 11001/1.8=7, 10805/4.9=5...(7) H LEU 12 - HB2 PRO 35 poor 10 70 - 14 - 6102/4.9=3, 687/11276=1 HE1 TRP 80 - HB2 PRO 35 lone 6 99 - 6 - 11001/1.8=2 Peak 11003 from cnoeabs.peaks (9.25, 1.90, 27.30 ppm; 4.97 A): 0 out of 1 assignment used, low quality = 0.37: H LEU 36 - HG3 PRO 35 OK 37 87 - 43 - 11000/1.8=30, 4.0/1011=8...(4) Peak 11004 from cnoeabs.peaks (1.10, 1.99, 32.06 ppm; 4.22 A): 7 out of 28 assignments used, quality = 0.79: QG2 THR 8 + HB3 GLN 27 OK 34 51 - 68 - 8686/3.0=19, 8032/3.0=17...(10) QG2 THR 8 + HB2 GLN 27 OK 33 48 - 68 - 8686/3.0=19, 8032/3.0=17...(10) HB2 LEU 51 + HB3 GLN 27 OK 14 62 - 23 - 10327/3.0=4, 10325/4.5=4...(6) HB2 LEU 51 + HB2 GLN 27 OK 14 59 - 23 - 10327/3.0=4, 10325/4.5=4...(6) HG LEU 51 + HB3 GLN 27 OK 13 61 - 22 - 10325/4.5=4, 10327/3.0=4...(5) HG LEU 51 + HB2 GLN 27 OK 13 58 - 22 - 10325/4.5=4, 10327/3.0=4...(5) QG2 THR 8 + HB3 PRO 100 OK 13 91 - 14 - 8028/3.0=3, 10280/2.3=2...(5) HB VAL 14 - HB3 GLN 27 poor 8 54 - 15 - 8168/4.5=3, 10327/3.0=3...(4) HB VAL 14 - HB2 GLN 27 poor 8 51 - 15 - 8168/4.5=3, 10327/3.0=3...(4) QG2 THR 5 - HB2 LYS 31 lone 6 67 - 8 - 3.2/8661=3, 4.1/6031=1 QG2 THR 8 - HB2 LYS 31 lone 5 79 - 7 - HD3 LYS 98 - HB3 GLN 27 lone 5 60 - 8 - 10327/3.0=2, 8168/4.5=1 HG3 ARG 66 - HB3 GLN 27 poor 5 44 - 11 - 2069/4.6=2, 3.8/2031=1...(4) HD3 LYS 98 - HB2 GLN 27 lone 5 57 - 8 - 10327/3.0=2, 8168/4.5=1 HG3 ARG 66 - HB2 LYS 31 lone 5 70 - 7 - HG3 ARG 66 - HB2 GLN 27 poor 5 42 - 11 - 2069/4.6=2, 3.8/2031=1...(4) HB2 LEU 51 - HB2 LYS 31 lone 3 92 - 3 - HG LEU 51 - HB2 LYS 31 lone 3 91 - 3 - HB2 LEU 51 - HB3 PRO 100 lone 2 100 - 2 - HG LEU 51 - HB3 PRO 100 lone 2 100 - 2 - QG2 THR 5 - HB3 GLN 27 lone 2 42 - 5 - 3.2/8661=1 HG3 ARG 66 - HB3 PRO 100 lone 2 82 - 2 - HD3 LYS 98 - HB3 PRO 100 lone 2 99 - 2 - QG2 THR 5 - HB2 GLN 27 lone 2 40 - 5 - 3.2/8661=1 HB VAL 14 - HB3 PRO 100 lone 2 94 - 2 - QG2 THR 5 - HB3 PRO 100 lone 2 79 - 2 - HD3 LYS 98 - HB2 LYS 31 lone 1 90 - 2 - HB VAL 14 - HB2 LYS 31 lone 1 83 - 1 - Peak 11005 from cnoeabs.peaks (0.68, 5.25, 59.81 ppm; 4.45 A): 2 out of 3 assignments used, quality = 0.94: QD1 ILE 28 + HA THR 33 OK 91 100 - 91 - 8180=26, 2.1/9041=24...(19) QD1 ILE 90 + HA THR 33 OK 37 91 - 41 - 9103/3.0=7, 8180=7...(15) QG2 VAL 21 - HA THR 33 OK 24 96 - 25 - 9104/3.2=4, 9103/3.0=4...(10) Peak 11007 from cnoeabs.peaks (6.83, 2.80, 41.89 ppm; 3.86 A): 0 out of 18 assignments used, low quality = 0.36: HZ2 TRP 80 - HE3 LYS 84 OK 28 88 - 32 - 10517/1.8=8, ~10906=8...(7) HD21 ASN 71 - HE3 LYS 52 OK 11 80 - 14 - 6976/1.8=3, ~6982=2...(4) HD21 ASN 87 - HE3 LYS 84 poor 10 99 - 10 - 7539/1.8=5, ~7545=3, 3.5/3301=1 HZ PHE 104 - HE3 LYS 52 lone 7 80 - 9 - 11119/3.8=2, ~9433=1...(4) HZ2 TRP 80 - HE3 LYS 52 lone 5 86 - 6 - ~11244=2, 2.5/11242=1, 10902=1 HD1 TRP 42 - HE3 LYS 52 lone 4 99 - 4 - 3.9/1584=1, 3.9/1584=1 HZ PHE 41 - HE3 LYS 52 lone 4 99 - 4 - HD21 ASN 71 - HB2 PHE 10 lone 3 58 - 6 - 6974/4.6=2 HZ2 TRP 80 - HB2 PHE 10 lone 3 64 - 5 - HZ PHE 41 - HE3 LYS 84 lone 3 100 - 3 - HD21 ASN 87 - HE3 LYS 52 lone 2 97 - 2 - 7537/7.1=1 HD1 TRP 42 - HB2 PHE 10 lone 2 79 - 3 - HD21 ASN 71 - HE3 LYS 84 lone 2 82 - 2 - HZ PHE 104 - HE3 LYS 84 lone 2 82 - 2 - HD1 TRP 42 - HE3 LYS 84 lone 2 100 - 2 - HD21 ASN 87 - HB2 PHE 10 lone 1 76 - 2 - HZ PHE 41 - HB2 PHE 10 lone 1 79 - 1 - HZ PHE 104 - HB2 PHE 10 lone 1 58 - 2 - Peak 11008 from cnoeabs.peaks (3.13, 0.77, 41.59 ppm; 6.00 A): 4 out of 9 assignments used, quality = 0.82: HA LYS 52 + HB3 LEU 55 OK 68 93 - 74 - 9412/3.1=14, 1501/4.0=13...(23) HB3 PHE 99 + HB3 LEU 55 OK 25 96 - 25 - ~10168=3, ~10168=3...(11) HB3 TRP 42 + HB3 LEU 55 OK 14 68 - 20 - 6711/4.6=3, ~9239=3...(8) HB2 TRP 42 + HB3 LEU 55 OK 14 68 - 20 - 6711/4.6=3, ~9239=3...(8) HB2 TRP 16 - HB3 LEU 55 lone 9 100 - 9 - 6711/4.6=1 HB3 ASP 46 - HB3 LEU 55 poor 8 71 - 11 - 6711/4.6=3, 3.9/1678=2 HB3 ASN 71 - HB3 LEU 55 lone 8 90 - 9 - 4.4/9859=1, 4.1/9852=1, ~9488=1 HB2 HIS 7 - HB3 LEU 55 lone 3 79 - 4 - HB3 ASN 87 - HB3 LEU 55 lone 3 87 - 3 - Peak 11009 from cnoeabs.peaks (0.04, 0.43, 25.67 ppm; 5.10 A): 2 out of 4 assignments used, quality = 0.96: HG12 ILE 61 + QD1 LEU 55 OK 81 100 - 81 - ~8351=25, 2.1/9511=15...(25) HG13 ILE 61 + QD1 LEU 55 OK 81 100 - 81 - ~8351=25, 2.1/9511=15...(25) HG12 ILE 61 - QD1 LEU 70 OK 11 85 - 13 - 2.1/9511=4, 3.2/1693=2 HG13 ILE 61 - QD1 LEU 70 OK 11 84 - 13 - 2.1/9511=4, 3.2/1693=2 Peak 11010 from cnoeabs.peaks (2.89, 0.77, 41.59 ppm; 6.00 A): 2 out of 6 assignments used, quality = 0.98: HD3 ARG 66 + HB3 LEU 55 OK 95 96 - 99 - 9718/3.1=22, ~9715=18...(60) HE2 LYS 58 + HB3 LEU 55 OK 66 85 - 77 - 9499/3.1=12, ~9498=12...(28) HE3 LYS 88 - HB3 LEU 55 OK 29 100 - 29 - ~9499=4, 9499/3.1=3...(10) HE2 LYS 88 - HB3 LEU 55 OK 29 99 - 29 - ~9499=4, 9499/3.1=3...(10) HB3 ASN 78 - HB3 LEU 55 OK 20 97 - 21 - 4.1/1671=6, 2486/4.0=4...(5) HB2 ASN 85 - HB3 LEU 55 lone 5 99 - 5 - Peak 11011 from cnoeabs.peaks (0.84, 1.74, 25.56 ppm; 3.55 A): 6 out of 30 assignments used, quality = 0.94: HG LEU 15 + HG LEU 55 OK 42 100 - 42 - ~8351=6, 2.1/1684=6...(15) QG2 ILE 23 + HG12 ILE 23 OK 40 40 - 100 - 3.2=100 QG2 VAL 25 + HG LEU 55 OK 38 100 - 38 - 8071/2.1=6, ~8947=5...(11) QD1 LEU 51 + HG LEU 55 OK 34 96 - 35 - 2.1/8324=7, 8071/2.1=5...(14) QD1 LEU 51 + HG12 ILE 23 OK 34 73 - 46 - 2.1/8324=8, 8155/4.0=5...(18) QD1 LEU 12 + HG12 ILE 23 OK 32 79 - 40 - 8155/4.0=6, 2.1/8777=5...(16) HB2 LYS 84 - HG12 ILE 23 OK 27 79 - 35 - ~11180=5, ~8919=2...(15) QG2 VAL 25 - HG12 ILE 23 OK 24 79 - 30 - 8155/4.0=8, 2.1/11012=3...(12) QG2 ILE 23 - HG LEU 55 OK 24 59 - 40 - 2.1/615=5, 3.2/628=3...(22) QG2 ILE 11 - HG12 ILE 23 OK 23 77 - 29 - 167/2.1=3, 2.9/647=3...(15) QG2 ILE 11 - HG LEU 55 OK 21 99 - 21 - 9510/2.1=2, 167/3.0=2...(5) QD1 LEU 12 - HG LEU 55 OK 21 100 - 20 - 2.1/8777=3, 8071/2.1=3...(6) HG LEU 15 - HG12 ILE 23 OK 19 80 - 24 - ~399=2, 391/1.8=2...(10) QD1 LEU 109 - HG12 ILE 23 OK 14 80 - 17 - 3040/2.1=3, ~641=1...(5) HD2 LYS 98 - HG LEU 55 OK 10 85 - 12 - ~9712=1 QD2 LEU 17 - HG LEU 55 lone 9 100 - 9 - 10211/2.1=2 QD1 LEU 17 - HG LEU 55 lone 8 100 - 8 - 394/2.1=1 QG2 VAL 102 - HG LEU 55 lone 8 100 - 8 - 10211/2.1=2, ~8505=1 QD2 LEU 17 - HG12 ILE 23 lone 6 80 - 8 - QG2 VAL 102 - HG12 ILE 23 lone 6 80 - 8 - 10212/8777=1 QD1 LEU 109 - HG LEU 55 lone 6 100 - 6 - HD2 LYS 98 - HG12 ILE 23 lone 5 62 - 9 - QD1 LEU 17 - HG12 ILE 23 lone 5 79 - 7 - HB2 LYS 84 - HG LEU 55 lone 5 100 - 5 - QG1 VAL 103 - HG LEU 55 lone 3 79 - 4 - QG2 VAL 6 - HG LEU 55 lone 3 100 - 3 - QG1 VAL 6 - HG LEU 55 lone 3 100 - 3 - QG1 VAL 6 - HG12 ILE 23 lone 1 80 - 2 - QG2 VAL 6 - HG12 ILE 23 lone 1 79 - 2 - QG1 VAL 103 - HG12 ILE 23 lone 1 56 - 2 - Peak 11012 from cnoeabs.peaks (1.00, 1.74, 25.56 ppm; 4.90 A): 7 out of 10 assignments used, quality = 0.93: QG2 THR 37 + HG LEU 55 OK 63 100 - 63 - 8258/2.1=22, 8259/2.1=19...(8) QG1 VAL 25 + HG LEU 55 OK 50 90 - 56 - 8947/2.1=12, ~8150=8...(22) QG1 VAL 25 + HG12 ILE 23 OK 30 66 - 46 - 8961/4.0=14, ~615=3...(16) QG2 THR 37 + HG12 ILE 23 OK 18 80 - 23 - 8263=3, ~10770=2...(6) HB3 GLN 50 + HG LEU 55 OK 18 71 - 25 - ~1663=3, 3.0/1680=2...(13) QG2 THR 33 + HG12 ILE 23 OK 16 68 - 23 - ~11213=5, ~10837=3...(9) QG2 THR 33 + HG LEU 55 OK 10 92 - 11 - 9107/3.0=2, ~2239=1, 8214/3.0=1 QG2 THR 74 - HG LEU 55 lone 5 68 - 8 - 9988/4.8=1 QG2 THR 74 - HG12 ILE 23 lone 3 47 - 6 - HB3 GLN 50 - HG12 ILE 23 lone 3 50 - 5 - Peak 11013 from cnoeabs.peaks (0.32, 1.96, 29.33 ppm; 5.74 A): 8 out of 30 assignments used, quality = 0.90: QG1 VAL 21 + HG13 ILE 90 OK 42 98 - 42 - ~10933=8, ~581=4...(18) QD2 LEU 55 + HB3 GLU 63 OK 30 94 - 33 - ~1964=4, 1696/3.0=3...(14) QD2 LEU 55 + HB2 GLU 54 OK 27 99 - 28 - 1695/4.6=12, 8258/9192=3...(6) QG2 VAL 76 + HB2 GLN 72 OK 22 49 - 45 - 9961/3.0=10, 2411/4.6=7...(13) QD2 LEU 55 + HG13 ILE 90 OK 22 98 - 22 - 4.5/1630=2 QG2 ILE 61 + HB3 GLU 63 OK 21 88 - 24 - 9625/3.0=7, 8393/9657=4...(6) QG1 VAL 21 + HB3 GLU 101 OK 18 96 - 18 - 584/3.0=3, ~590=2...(7) QG1 VAL 21 + HB2 GLU 54 OK 16 99 - 17 - 588/4.6=4, 8876/4.0=3 QG1 VAL 21 - HB2 GLU 94 OK 16 79 - 20 - 8876/3.9=7, ~10115=3...(5) QG2 VAL 76 - HB2 GLU 54 OK 16 84 - 19 - ~8339=2, ~9925=2...(8) HB2 LYS 58 - HB3 GLU 63 OK 15 69 - 22 - ~9662=3, ~9563=3...(8) QG2 ILE 61 - HB2 GLU 54 OK 15 94 - 16 - 6707/4.6=5, 8258/9192=1 HB2 LYS 58 - HB2 GLU 54 OK 14 75 - 19 - 6707/4.6=5, 3.7/9483=2...(6) QG2 VAL 76 - HG13 ILE 90 OK 12 83 - 14 - 8504/2.1=2, ~9952=2, 8141/3.2=2 QG2 ILE 61 - HG13 ILE 90 OK 11 93 - 11 - 8393/9657=1 QG2 ILE 61 - HB2 GLU 94 OK 11 73 - 14 - ~1908=2, 1916/3.0=2...(4) QG2 ILE 61 - HB2 GLN 72 OK 11 58 - 18 - 8373/3.0=4, 9626/3.0=3...(6) QG2 VAL 76 - HB3 GLU 101 poor 9 81 - 11 - 9965/4.0=3 QD2 LEU 55 - HB2 GLU 94 poor 8 79 - 10 - 4.5/6698=2 HB2 LYS 58 - HG13 ILE 90 poor 7 74 - 10 - QD2 LEU 55 - HB3 GLU 101 lone 7 96 - 7 - 4.5/6698=1 QG2 VAL 76 - HB2 GLU 94 poor 7 63 - 11 - 11257/4.2=3, 11256/3.9=1 QG1 VAL 21 - HB3 GLU 63 lone 6 94 - 7 - QD2 LEU 55 - HB2 GLN 72 lone 6 64 - 9 - QG2 VAL 76 - HB3 GLU 63 lone 5 78 - 7 - 9965/4.4=1 QG1 VAL 21 - HB2 GLN 72 lone 5 64 - 7 - 9883/3.0=1 HB2 LYS 58 - HB2 GLU 94 lone 4 56 - 8 - ~10111=1 QG2 ILE 61 - HB3 GLU 101 lone 4 91 - 5 - HB2 LYS 58 - HB3 GLU 101 lone 3 72 - 4 - HB2 LYS 58 - HB2 GLN 72 lone 2 43 - 4 - Peak 11015 from cnoeabs.peaks (8.85, 2.04, 16.73 ppm; 5.18 A): 3 out of 5 assignments used, quality = 0.88: * H SER 105 + QE MET 92 OK 80 96 - 83 - 3.0/11022=28...(10) H LYS 13 + QE MET 92 OK 33 100 - 33 - 3.6/11022=11...(7) H GLU 101 + QE MET 92 OK 11 100 - 11 - 3.9/11028=3, 4.0/11028=2 H ALA 64 - QE MET 92 lone 10 100 - 9 - 3.0/11023=3 H TRP 80 - QE MET 92 lone 5 71 - 7 - 4.5/11019=1 Peak 11016 from cnoeabs.peaks (9.15, 2.04, 16.73 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.67: H GLN 27 + QE MET 92 OK 38 82 - 47 - 3.6/11277=13...(9) H LEU 12 + QE MET 92 OK 37 99 - 37 - 3.0/11022=13...(7) H TRP 16 + QE MET 92 OK 15 87 - 17 - 5.4/11020=3...(5) Peak 11017 from cnoeabs.peaks (8.65, 2.04, 16.73 ppm; 4.48 A): 3 out of 3 assignments used, quality = 0.75: H PHE 104 + QE MET 92 OK 49 87 - 56 - 4.5/11020=16...(7) H GLY 106 + QE MET 92 OK 45 97 - 47 - 3.6/11022=21...(6) H VAL 21 + QE MET 92 OK 12 75 - 15 - 4.0/11035=10, 4.4/11029=4 Peak 11018 from cnoeabs.peaks (8.29, 2.04, 16.73 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.49: H ALA 93 + QE MET 92 OK 49 98 - 50 - 2.9/11034=24...(3) H SER 38 - QE MET 92 lone 5 99 - 5 - 4.6/6473=3 H GLN 89 - QE MET 92 lone 2 61 - 4 - 4.9/11029=1 Peak 11019 from cnoeabs.peaks (7.65, 2.04, 16.73 ppm; 4.49 A): 3 out of 10 assignments used, quality = 0.66: H GLU 94 + QE MET 92 OK 47 100 - 47 - 3.6/11034=17...(5) H GLU 54 + QE MET 92 OK 23 99 - 23 - 4.5/11027=7, 3.0/11023=6...(6) HE22 GLN 96 + QE MET 92 OK 17 99 - 17 - 3.5/11029=6...(5) H LYS 84 - QE MET 92 lone 9 99 - 9 - 2.9/11024=2, 4.0/11036=2 HD21 ASN 20 - QE MET 92 lone 7 97 - 8 - 3.5/11029=4 HE3 TRP 16 - QE MET 92 lone 5 73 - 7 - 6.0/11016=2, 5.1/11020=2 QD PHE 79 - QE MET 92 lone 4 61 - 7 - 10838/11035=1 HD21 ASN 108 - QE MET 92 lone 3 100 - 3 - HE21 GLN 19 - QE MET 92 lone 3 95 - 3 - H VAL 69 - QE MET 92 lone 2 68 - 3 - Peak 11020 from cnoeabs.peaks (7.16, 2.04, 16.73 ppm; 3.99 A): 2 out of 6 assignments used, quality = 0.58: QD PHE 104 + QE MET 92 OK 49 99 - 50 - 2.5/11026=16...(6) HE21 GLN 27 + QE MET 92 OK 18 98 - 18 - 3.5/11029=8, 6.9/11016=3...(4) HD1 TRP 16 - QE MET 92 lone 7 100 - 7 - 10927/11035=2, 5.4/11016=2 QD PHE 40 - QE MET 92 lone 3 65 - 4 - 4.5/6481=2 HD1 TRP 60 - QE MET 92 lone 2 70 - 3 - HD2 HIS 59 - QE MET 92 lone 1 61 - 1 - Peak 11021 from cnoeabs.peaks (5.26, 2.04, 16.73 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.79: HA PHE 104 + QE MET 92 OK 75 96 - 78 - 3.7/11020=28...(9) HA THR 33 + QE MET 92 OK 17 98 - 18 - 3.6/10349=3...(5) Peak 11022 from cnoeabs.peaks (4.67, 2.04, 16.73 ppm; 3.96 A): 2 out of 5 assignments used, quality = 0.47: HA SER 105 + QE MET 92 OK 37 100 - 37 - 3.0/11015=11...(5) HA LEU 12 + QE MET 92 OK 16 92 - 17 - 3.0/11016=6, 3.6/11015=4...(4) HA ASN 108 - QE MET 92 lone 2 87 - 2 - HA ILE 90 - QE MET 92 lone 2 96 - 2 - HA HIS 7 - QE MET 92 lone 1 94 - 2 - Peak 11023 from cnoeabs.peaks (4.02, 2.04, 16.73 ppm; 4.27 A): 3 out of 5 assignments used, quality = 0.59: HA ALA 93 + QE MET 92 OK 45 100 - 45 - 2.1/11034=21...(3) HA2 GLY 106 + QE MET 92 OK 13 98 - 14 - 2.9/11017=13 HA GLU 54 + QE MET 92 OK 13 91 - 15 - 3.0/11019=6, 3.9/11028=5...(4) HA ALA 64 - QE MET 92 lone 5 82 - 6 - 3.0/11015=2 HA GLU 75 - QE MET 92 lone 2 70 - 3 - 3.8/11028=1 Peak 11024 from cnoeabs.peaks (3.82, 2.04, 16.73 ppm; 4.50 A): 2 out of 10 assignments used, quality = 0.67: HB3 SER 105 + QE MET 92 OK 42 99 - 43 - 3.0/11022=23...(4) HB2 SER 105 + QE MET 92 OK 42 99 - 43 - 3.0/11022=23...(4) HA LYS 98 - QE MET 92 lone 8 99 - 8 - 3.0/11034=3, 4.9/11036=1 HA GLN 81 - QE MET 92 poor 7 59 - 12 - 3.0/11028=5, 3.7/11027=5 HA LYS 84 - QE MET 92 lone 7 95 - 7 - 2.9/11019=2, 3.0/11036=2 HB2 PHE 79 - QE MET 92 lone 3 71 - 5 - 2.4/11019=1 HA ALA 73 - QE MET 92 lone 3 99 - 3 - HA3 GLY 32 - QE MET 92 lone 2 98 - 2 - HB3 SER 107 - QE MET 92 lone 1 84 - 1 - HD3 PRO 43 - QE MET 92 lone 1 59 - 1 - Peak 11026 from cnoeabs.peaks (2.93, 2.04, 16.73 ppm; 3.58 A): 2 out of 12 assignments used, quality = 0.63: HB2 PHE 104 + QE MET 92 OK 39 100 - 39 - 2.5/11020=16...(6) HB3 PHE 104 + QE MET 92 OK 39 100 - 39 - 2.5/11020=16...(6) HD3 ARG 66 - QE MET 92 lone 3 88 - 3 - 2.8/11034=1 HB3 ASP 82 - QE MET 92 lone 2 98 - 2 - HE2 LYS 52 - QE MET 92 lone 1 95 - 1 - HB2 TRP 60 - QE MET 92 lone 1 63 - 2 - HE2 LYS 31 - QE MET 92 lone 1 98 - 1 - HE3 LYS 31 - QE MET 92 lone 1 98 - 1 - HB2 ASN 71 - QE MET 92 lone 1 95 - 1 - HB3 ASN 78 - QE MET 92 lone 1 85 - 1 - HB2 ASN 85 - QE MET 92 lone 1 81 - 1 - HB3 HIS 111 - QE MET 92 lone 0 92 - 1 - Peak 11027 from cnoeabs.peaks (2.49, 2.04, 16.73 ppm; 3.97 A): 0 out of 7 assignments used, low quality = 0.24: HB3 TYR 39 - QE MET 92 OK 14 92 - 15 - 1111=5, 2.5/5549=3...(5) HB2 ASP 53 - QE MET 92 OK 12 99 - 12 - 1.8/10437=4, 4.5/11019=3 HG3 GLN 81 - QE MET 92 lone 7 99 - 7 - 3.0/11028=4, 3.7/11024=1 HE3 LYS 13 - QE MET 92 lone 7 100 - 7 - 4.9/11034=2, 7.1/11015=2 HG3 GLN 49 - QE MET 92 lone 5 61 - 7 - 1.8/1374=1, 2.9/1366=1 HG3 GLN 86 - QE MET 92 lone 2 96 - 2 - HB2 ASP 65 - QE MET 92 lone 1 71 - 1 - Peak 11028 from cnoeabs.peaks (2.35, 2.04, 16.73 ppm; 3.40 A): 0 out of 11 assignments used, low quality = 0.00: HB3 ASP 26 - QE MET 92 lone 7 81 - 9 - 3.0/11277=4, 4.4/11016=3 HG2 GLU 54 - QE MET 92 lone 6 100 - 6 - 3.9/11023=3, 5.2/11019=2 HB2 ASP 26 - QE MET 92 lone 6 71 - 9 - 3.0/11277=4, 4.4/11016=3 HB2 GLN 81 - QE MET 92 lone 6 100 - 6 - 3.0/11027=3, 3.0/11024=1 HB3 LEU 17 - QE MET 92 lone 5 99 - 5 - 3.1/11036=2, 3.1/11036=2 HG2 GLN 50 - QE MET 92 lone 4 63 - 7 - 1426=1 HB2 PRO 100 - QE MET 92 lone 3 96 - 3 - HB2 GLU 101 - QE MET 92 lone 3 100 - 3 - HG2 GLU 75 - QE MET 92 lone 2 92 - 2 - HG2 GLU 56 - QE MET 92 lone 1 75 - 1 - HB2 PHE 41 - QE MET 92 lone 1 77 - 1 - Peak 11029 from cnoeabs.peaks (2.21, 2.04, 16.73 ppm; 3.54 A): 0 out of 9 assignments used, low quality = 0.11: HG3 GLN 27 - QE MET 92 OK 11 84 - 13 - 3.5/11020=5, 4.9/11016=4 HG3 GLN 96 - QE MET 92 lone 7 99 - 7 - 3.5/11019=2...(3) HB VAL 102 - QE MET 92 lone 6 91 - 7 - 2.1/11036=4 HB2 PRO 35 - QE MET 92 lone 5 82 - 5 - HB2 ASN 20 - QE MET 92 lone 4 100 - 4 - 4.4/11017=2, 3.5/11019=1 HG3 GLN 89 - QE MET 92 lone 1 84 - 1 - HG2 GLU 63 - QE MET 92 lone 1 63 - 2 - HG3 GLU 63 - QE MET 92 lone 1 61 - 2 - HG2 GLN 89 - QE MET 92 lone 1 65 - 1 - Peak 11031 from cnoeabs.peaks (2.04, 2.04, 16.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 92 + QE MET 92 OK 100 100 - 100 Peak 11034 from cnoeabs.peaks (1.31, 2.04, 16.73 ppm; 4.29 A): 2 out of 8 assignments used, quality = 0.51: QB ALA 93 + QE MET 92 OK 45 100 - 45 - 2.9/11018=21...(3) HB2 LYS 13 + QE MET 92 OK 11 100 - 11 - 4.0/11015=5, 4.9/11027=3 HB3 LYS 98 - QE MET 92 lone 8 100 - 8 - 3.0/11024=2, 3.5/11036=2 HG2 ARG 66 - QE MET 92 lone 4 95 - 5 - 2.8/11026=1 HG3 LYS 88 - QE MET 92 lone 3 98 - 3 - HG12 ILE 28 - QE MET 92 lone 3 61 - 5 - 9041/11021=1 HG2 LYS 58 - QE MET 92 lone 2 82 - 2 - HB ILE 61 - QE MET 92 lone 1 68 - 1 - Peak 11035 from cnoeabs.peaks (-0.04, 2.04, 16.73 ppm; 5.33 A): 0 out of 2 assignments used, low quality = 0.00: QB ALA 95 - QE MET 92 lone 8 92 - 9 - 11231/11020=4, 10109/11019=3 HB VAL 21 - QE MET 92 lone 7 87 - 8 - 4.0/11017=4, 10109/11019=2 Peak 11036 from cnoeabs.peaks (0.84, 2.04, 16.73 ppm; 3.68 A): 0 out of 16 assignments used, low quality = 0.32: QD1 LEU 12 - QE MET 92 OK 14 99 - 14 - 3.8/11022=6, 4.7/11016=4 QG2 ILE 11 - QE MET 92 OK 11 97 - 12 - 4.3/11016=4, 8060/11277=1 QG2 VAL 102 - QE MET 92 OK 11 100 - 11 - 2.1/11029=6 QG1 VAL 103 - QE MET 92 poor 9 70 - 13 - 4.3/11017=8, 10233/11021=2 QD2 LEU 17 - QE MET 92 lone 8 100 - 8 - 3.1/11028=3 QD1 LEU 17 - QE MET 92 lone 7 100 - 7 - 3.1/11028=3 HD2 LYS 98 - QE MET 92 lone 5 77 - 6 - 3.5/11034=2 HB2 LYS 84 - QE MET 92 lone 5 100 - 5 - 4.0/11019=1, 3.0/11024=1 QG2 VAL 25 - QE MET 92 lone 4 99 - 4 - HG LEU 15 - QE MET 92 lone 3 100 - 3 - QD1 ILE 67 - QE MET 92 lone 3 65 - 5 - 10469=1 QD1 LEU 51 - QE MET 92 lone 3 92 - 3 - QD1 LEU 109 - QE MET 92 lone 3 100 - 3 - QG1 VAL 6 - QE MET 92 lone 2 100 - 2 - QG2 VAL 6 - QE MET 92 lone 2 100 - 2 - QG2 ILE 23 - QE MET 92 lone 1 70 - 1 - Peak 11038 from cnoeabs.peaks (7.33, 0.34, 15.66 ppm; 3.84 A): 6 out of 12 assignments used, quality = 0.83: HZ PHE 10 + QG2 ILE 61 OK 55 99 - 55 - 2.2/8383=11, 11045/3.3=9...(15) HE3 TRP 60 + QG2 ILE 61 OK 40 77 - 52 - 9639/3.3=9, 4.3/8383=6...(16) HE3 TRP 80 + QG2 ILE 61 OK 13 79 - 16 - 4.3/8382=2, 6795/4.0=2...(8) HZ2 TRP 48 + QG2 ILE 61 OK 12 99 - 12 - 9639/3.3=2, 5.0/8383=1...(6) HE22 GLN 81 + QG2 ILE 61 OK 11 100 - 10 - 4.6/8373=2, 3.5/9623=2...(4) QD PHE 99 + QG2 ILE 61 OK 10 79 - 13 - 9639/3.3=2, 10731/2.1=1...(7) QE PHE 79 - QG2 ILE 61 poor 9 87 - 10 - 2.2/8383=2, 9639/3.3=1...(4) QE PHE 104 - QG2 ILE 61 lone 9 93 - 9 - 6795/4.0=2, 9639/3.3=1...(5) H ASN 20 - QG2 ILE 61 lone 5 93 - 6 - HZ3 TRP 42 - QG2 ILE 61 lone 5 100 - 5 - HE22 GLN 50 - QG2 ILE 61 lone 3 91 - 4 - HH2 TRP 16 - QG2 ILE 61 lone 3 84 - 3 - ~9640=1 Peak 11039 from cnoeabs.peaks (0.32, 7.25, 130.98 ppm; 5.98 A): 3 out of 5 assignments used, quality = 0.96: QG2 ILE 61 + QE PHE 10 OK 85 94 - 90 - 3.3/11040=24...(21) QD2 LEU 55 + QE PHE 10 OK 50 98 - 51 - 11042/2.2=11...(15) HB2 LYS 58 + QE PHE 10 OK 45 77 - 58 - 11042/2.2=9, 3.6/9573=8...(17) QG2 VAL 76 - QE PHE 10 OK 29 79 - 37 - 10792/2.2=7, 11255=5...(10) QG1 VAL 21 - QE PHE 10 OK 22 97 - 23 - 10792/2.2=4, 11044/2.2=3...(6) Peak 11040 from cnoeabs.peaks (0.08, 7.25, 130.98 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.89: QD1 ILE 61 + QE PHE 10 OK 83 94 - 89 - 11045/2.2=29...(25) QD1 LEU 15 + QE PHE 10 OK 36 68 - 53 - 11041/2.2=14...(15) Peak 11041 from cnoeabs.peaks (0.09, 7.04, 131.14 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.90: QD1 ILE 61 + QD PHE 10 OK 80 100 - 81 - 11040/2.2=27...(17) QD1 LEU 15 + QD PHE 10 OK 49 88 - 56 - 11040/2.2=12...(20) QB ALA 22 - QD PHE 10 poor 8 73 - 11 - 5.0/10802=2, 8949/8968=1 Peak 11042 from cnoeabs.peaks (0.32, 7.04, 131.14 ppm; 5.25 A): 5 out of 5 assignments used, quality = 0.94: QG2 ILE 61 + QD PHE 10 OK 68 96 - 71 - 3.3/11041=16...(15) QD2 LEU 55 + QD PHE 10 OK 49 99 - 50 - 8353=8, 10793/2.2=8...(18) HB2 LYS 58 + QD PHE 10 OK 38 80 - 47 - 10793/2.2=7, ~9568=5...(17) QG2 VAL 76 + QD PHE 10 OK 26 79 - 33 - 3.2/9922=5, 11255/2.2=5...(9) QG1 VAL 21 + QD PHE 10 OK 16 97 - 16 - 10793/2.2=3, 3.2/10802=2...(4) Peak 11044 from cnoeabs.peaks (0.33, 7.32, 130.07 ppm; 6.00 A): 3 out of 4 assignments used, quality = 0.94: QG2 ILE 61 + HZ PHE 10 OK 86 100 - 86 - 3.3/11045=25, ~11040=18...(15) HB2 LYS 58 + HZ PHE 10 OK 38 95 - 40 - 10793/2.2=8...(10) QD2 LEU 55 + HZ PHE 10 OK 37 100 - 37 - 11042/3.8=9, 10793/2.2=9...(8) QG1 VAL 21 - HZ PHE 10 OK 12 83 - 15 - 10793/2.2=4, 11042/3.8=3 Peak 11045 from cnoeabs.peaks (0.09, 7.32, 130.07 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.84: QD1 ILE 61 + HZ PHE 10 OK 77 96 - 81 - 11040/2.2=28...(15) QD1 LEU 15 + HZ PHE 10 OK 30 73 - 41 - 11040/2.2=12...(11) Peak 11047 from cnoeabs.peaks (4.50, 7.04, 131.14 ppm; 6.00 A): 5 out of 11 assignments used, quality = 0.85: HA ASN 68 + QD PHE 10 OK 51 100 - 51 - 10471/4.5=8, 3.6/6928=8...(13) HA SER 9 + QD PHE 10 OK 45 67 - 66 - 3.6/6075=23, 8703/3.7=14...(10) HA TRP 60 + QD PHE 10 OK 22 100 - 22 - ~11139=5, 8.1/5512=2...(7) HA PRO 100 + QD PHE 10 OK 20 100 - 20 - 3.6/10876=4, 2.3/10179=3...(7) HA GLN 19 + QD PHE 10 OK 14 99 - 14 - 3.8/10728=2, 4.7/10466=2...(4) HA LYS 88 - QD PHE 10 lone 9 100 - 9 - 9425/2.5=1 HA TYR 39 - QD PHE 10 lone 8 92 - 9 - 9200/11041=2, ~10929=1 HA SER 107 - QD PHE 10 lone 6 88 - 7 - 6069/4.5=1, 8703/3.7=1 HA GLN 89 - QD PHE 10 lone 6 100 - 6 - HA SER 4 - QD PHE 10 lone 6 97 - 6 - HA ALA 45 - QD PHE 10 lone 5 99 - 5 - Peak 11048 from cnoeabs.peaks (8.85, 3.13, 29.83 ppm; 6.00 A): 4 out of 5 assignments used, quality = 0.78: H TRP 80 + HB2 TRP 16 OK 49 75 - 65 - 11037/7.3=10...(13) H SER 105 + HB2 TRP 16 OK 33 98 - 33 - 10733/4.0=16, 4.5/426=10...(5) H LYS 13 + HB2 TRP 16 OK 25 100 - 25 - 6110/4.0=7, 4.6/422=5...(4) H GLU 101 + HB2 TRP 16 OK 14 100 - 14 - 10198=3, 4.6/10798=2...(5) H ALA 64 - HB2 TRP 16 lone 4 100 - 4 - Peak 11049 from cnoeabs.peaks (7.35, 3.79, 40.05 ppm; 6.00 A): 6 out of 6 assignments used, quality = 0.92: HH2 TRP 16 + HB2 PHE 79 OK 72 100 - 72 - 11037/4.7=23...(14) HZ3 TRP 42 + HB2 PHE 79 OK 42 96 - 44 - 11093/1.8=10...(11) HE22 GLN 81 + HB2 PHE 79 OK 29 94 - 31 - 11093/1.8=6, ~11094=6...(7) HE22 GLN 50 + HB2 PHE 79 OK 15 100 - 15 - 11093/1.8=4, 11037/4.7=3...(4) HZ2 TRP 48 + HB2 PHE 79 OK 12 75 - 16 - 4.3/8517=5, ~10841=3 HZ PHE 10 + HB2 PHE 79 OK 12 75 - 16 - 11093/1.8=3, ~11140=3...(6) Peak 11051 from cnoeabs.peaks (0.86, 6.35, 117.86 ppm; 5.39 A): 8 out of 17 assignments used, quality = 0.93: HG LEU 15 + QE TYR 39 OK 81 89 - 91 - 2.1/8104=41, 2.1/8101=38...(9) QG2 VAL 102 + QE TYR 39 OK 20 86 - 23 - ~10737=6, ~10876=5...(8) QD2 LEU 17 + QE TYR 39 OK 16 91 - 17 - 10210/8101=6...(5) QD1 LEU 51 + QE TYR 39 OK 14 99 - 14 - 2.1/10738=2, 10735/2.2=2...(6) HD2 LYS 98 + QE TYR 39 OK 14 100 - 13 - 3.0/10738=2, 3.5/11052=2...(4) QG2 VAL 25 + QE TYR 39 OK 13 95 - 13 - 10845/8963=3...(4) QD1 LEU 17 + QE TYR 39 OK 11 82 - 14 - 393/8101=3, 394/8104=2...(6) QD1 LEU 12 + QE TYR 39 OK 11 94 - 12 - 10845/8963=2...(4) QG2 ILE 11 - QE TYR 39 lone 9 98 - 9 - 2.1/10739=1 QG1 VAL 103 - QE TYR 39 lone 6 99 - 6 - 2.1/10746=1 QG1 VAL 69 - QE TYR 39 lone 5 78 - 7 - 9801/5.7=2, 8451/8104=2 QG2 ILE 67 - QE TYR 39 lone 5 63 - 8 - 3.2/10739=2, 9753/8104=2 HB2 LYS 84 - QE TYR 39 lone 5 85 - 6 - QD1 LEU 109 - QE TYR 39 lone 4 89 - 5 - QG1 VAL 6 - QE TYR 39 lone 3 91 - 4 - QG2 VAL 6 - QE TYR 39 lone 3 85 - 4 - QG2 VAL 103 - QE TYR 39 lone 3 73 - 4 - Peak 11052 from cnoeabs.peaks (1.15, 6.35, 117.86 ppm; 6.00 A): 7 out of 11 assignments used, quality = 0.87: HG2 LYS 13 + QE TYR 39 OK 44 100 - 44 - 8537=15, 1.8/8537=15...(6) HG3 LYS 13 + QE TYR 39 OK 44 100 - 44 - 8537=15, 1.8/8537=15...(6) HB VAL 14 + QE TYR 39 OK 26 86 - 30 - 4.6/11050=18...(3) QD1 LEU 36 + QE TYR 39 OK 17 100 - 17 - 8251/8101=4, 8254/4.4=2...(6) HD3 LYS 52 + QE TYR 39 OK 16 98 - 16 - 2.9/10746=4, 3.4/10738=3...(4) HB2 LYS 98 + QE TYR 39 OK 14 100 - 13 - 3.0/10738=3, 3.5/11051=2 HG3 ARG 66 + QE TYR 39 OK 11 96 - 11 - 9712/8104=3, 2.9/10739=2 HB2 LEU 12 - QE TYR 39 poor 10 69 - 14 - 4.5/10745=4, 3.1/9207=2...(5) HG LEU 51 - QE TYR 39 poor 9 65 - 14 - 2.1/11051=3, 2.1/10738=3...(4) HD3 LYS 98 - QE TYR 39 poor 9 71 - 13 - 1.8/11051=3, 3.0/10738=3...(4) QG2 THR 5 - QE TYR 39 lone 2 97 - 2 - Peak 11054 from cnoeabs.peaks (4.61, 6.90, 131.05 ppm; 6.00 A): 1 out of 5 assignments used, quality = 0.99: HA PHE 41 + QD PHE 41 OK 99 99 - 100 - 3.7=100 HB THR 37 - QD PHE 41 OK 32 97 - 33 - ~9186=8, 1149/2.5=8...(8) HA ASN 71 - QD PHE 41 OK 18 98 - 18 - 1149/2.5=4, 1157/2.5=3...(7) HA THR 8 - QD PHE 41 OK 17 98 - 17 - 1149/2.5=4, ~6051=3...(5) HA ILE 11 - QD PHE 41 lone 3 65 - 5 - Peak 11055 from cnoeabs.peaks (2.23, 3.03, 42.10 ppm; 6.00 A): 0 out of 24 assignments used, low quality = 0.41: HB2 ASN 20 - HB3 PHE 41 OK 13 85 - 15 - ~8113=5, 8112/2.5=5 HG3 GLU 54 - HE3 LYS 58 OK 13 58 - 22 - 8347/1.8=6, 8343/9186=6, ~9465=5 HG3 GLU 54 - HB3 PHE 41 OK 12 84 - 14 - 9466/3.0=2, 8343/9186=2...(4) HB2 GLN 19 - HB3 PHE 41 OK 11 82 - 13 - ~5568=2, ~5568=2...(5) HB2 GLU 75 - HB3 PHE 41 poor 8 68 - 12 - ~10926=1, 3.0/1158=1...(4) HB3 GLU 75 - HB3 PHE 41 poor 8 65 - 12 - ~10926=1, 3.0/1158=1...(4) HB2 GLN 86 - HE3 LYS 58 poor 7 53 - 13 - ~10038=2, ~10028=1...(4) HG3 GLN 89 - HE3 LYS 58 lone 6 78 - 8 - HG2 GLN 89 - HE3 LYS 58 lone 6 74 - 8 - HG3 GLN 89 - HB3 PHE 41 lone 6 100 - 6 - 10897/10899=1 HG2 GLN 89 - HB3 PHE 41 lone 5 99 - 5 - HB2 GLU 75 - HE3 LYS 58 lone 4 45 - 10 - ~2358=2, ~9465=1 HB3 GLU 75 - HE3 LYS 58 lone 4 44 - 10 - ~2358=2, ~9465=1 HG3 GLU 94 - HE3 LYS 58 lone 4 68 - 6 - HG2 GLN 96 - HE3 LYS 58 lone 3 53 - 6 - ~10137=2 HB3 GLN 49 - HE3 LYS 58 lone 3 71 - 5 - HB3 GLN 49 - HB3 PHE 41 lone 3 96 - 3 - HG3 GLN 96 - HE3 LYS 58 lone 3 45 - 7 - ~10137=2 HG3 GLU 94 - HB3 PHE 41 lone 3 94 - 3 - HB2 GLN 19 - HE3 LYS 58 lone 2 57 - 4 - HG3 GLN 96 - HB3 PHE 41 lone 2 68 - 4 - HB2 ASN 20 - HE3 LYS 58 lone 2 60 - 4 - HG2 GLN 96 - HB3 PHE 41 lone 2 77 - 3 - HB2 GLN 86 - HB3 PHE 41 lone 2 77 - 3 - Peak 11057 from cnoeabs.peaks (7.49, 7.34, 121.96 ppm; 5.67 A): 1 out of 4 assignments used, quality = 0.94: HZ2 TRP 42 + HZ3 TRP 42 OK 94 94 - 100 - 4.3=100 HZ2 TRP 16 - HZ3 TRP 42 OK 23 91 - 25 - 5542=5, 4.3/5537=3...(11) H LEU 83 - HZ3 TRP 42 OK 16 71 - 22 - 4.7/11199=5, 4.7/11198=5...(6) HZ2 TRP 60 - HZ3 TRP 42 lone 6 77 - 8 - 2.5/5596=1 Peak 11059 from cnoeabs.peaks (8.16, 7.28, 124.68 ppm; 5.81 A): 1 out of 16 assignments used, quality = 1.00: HE3 TRP 42 + HH2 TRP 42 OK 100 100 - 100 - 4.3=100 H LEU 70 - HH2 TRP 42 OK 17 99 - 17 - 5593/2.4=7, ~9833=4, 3.0/9833=2 H PHE 79 - HH2 TRP 42 OK 16 100 - 16 - 5593/2.4=6, 4.6/7167=2...(4) H PHE 10 - HH2 TRP 42 OK 11 99 - 11 - 5593/2.4=3, 4.5/5512=1, 8726=1 H PHE 10 - HH2 TRP 60 OK 11 50 - 22 - 4.5/5512=4, 8726/2.4=3...(6) HE3 TRP 42 - HH2 TRP 60 lone 5 51 - 10 - 2.5/5596=1, 5.3/10776=1...(5) H LEU 70 - HH2 TRP 60 lone 5 50 - 10 - 6940/8.1=2, 6938/7.3=1 H VAL 29 - HH2 TRP 42 lone 4 77 - 5 - 5593/2.4=1 H VAL 6 - HH2 TRP 42 lone 3 88 - 4 - H LEU 109 - HH2 TRP 42 lone 2 61 - 3 - H HIS 111 - HH2 TRP 42 lone 2 77 - 3 - H PHE 79 - HH2 TRP 60 lone 2 51 - 4 - H VAL 29 - HH2 TRP 60 lone 2 33 - 5 - H VAL 6 - HH2 TRP 60 lone 1 40 - 3 - H HIS 111 - HH2 TRP 60 lone 1 33 - 2 - H LEU 109 - HH2 TRP 60 lone 1 25 - 3 - Peak 11062 from cnoeabs.peaks (-0.35, 7.51, 114.90 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.65: QG2 ILE 77 + HZ2 TRP 42 OK 65 90 - 72 - 10790/2.8=33, 9966=21...(10) Peak 11063 from cnoeabs.peaks (8.16, -0.33, 14.52 ppm; 5.98 A): 3 out of 8 assignments used, quality = 0.96: HE3 TRP 42 + QG2 ILE 77 OK 80 100 - 80 - 5.0/10817=27...(10) H PHE 79 + QG2 ILE 77 OK 72 100 - 72 - 3.6/8516=45, 7119/3.9=13...(10) H LEU 109 + QG2 ILE 77 OK 35 73 - 48 - 7137/3.2=7, 4.7/2438=6...(15) H LEU 70 - QG2 ILE 77 OK 27 96 - 28 - 9968/3.2=8, ~8466=4...(9) H PHE 10 - QG2 ILE 77 OK 13 96 - 13 - 9968/3.2=3, 7119/3.9=2 H VAL 6 - QG2 ILE 77 OK 12 95 - 13 - 7119/3.9=2, 9968/3.2=2...(5) H HIS 111 - QG2 ILE 77 OK 11 87 - 12 - 4.6/2438=7, 9968/3.2=2 H VAL 29 - QG2 ILE 77 lone 5 65 - 8 - 9968/3.2=2 Peak 11065 from cnoeabs.peaks (3.18, -0.33, 14.52 ppm; 5.52 A): 2 out of 7 assignments used, quality = 0.96: HB3 TRP 42 + QG2 ILE 77 OK 79 96 - 82 - 3.9/10717=27...(15) HB2 TRP 42 + QG2 ILE 77 OK 79 96 - 82 - 3.9/10717=27...(15) HA LYS 52 - QG2 ILE 77 OK 43 75 - 57 - 8508/3.2=12, 3.0/2442=8...(18) HB3 ASN 85 - QG2 ILE 77 OK 14 100 - 14 - 3319/8516=4, 3.0/9981=3 HB3 ASP 46 - QG2 ILE 77 lone 9 95 - 10 - 8508/3.2=1, 9281/2.1=1, ~9274=1 HB2 HIS 59 - QG2 ILE 77 lone 4 100 - 4 - HB3 HIS 59 - QG2 ILE 77 lone 4 100 - 4 - Peak 11068 from cnoeabs.peaks (9.51, 4.23, 68.56 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.94: HE1 TRP 48 + HB THR 74 OK 94 100 - 94 - 8657/4.0=42, 8502/3.0=34...(19) Peak 11069 from cnoeabs.peaks (6.72, 4.23, 68.56 ppm; 5.63 A): 5 out of 6 assignments used, quality = 0.95: HD1 TRP 48 + HB THR 74 OK 79 92 - 86 - 2.6/11068=34...(11) HD22 ASN 78 + HB THR 74 OK 60 88 - 69 - ~8515=20, 8473/2.1=19...(11) HE21 GLN 89 + HB THR 74 OK 17 96 - 17 - 9913/4.0=2, 8482/2.1=2...(8) HE21 GLN 49 + HB THR 74 OK 13 84 - 16 - 9378/2.1=3, 9944/4.4=3...(5) HE22 GLN 27 + HB THR 74 OK 10 79 - 13 - 9913/4.0=3, 9914/3.0=3...(4) HE21 GLN 86 - HB THR 74 poor 6 59 - 11 - 9944/4.4=2, 3.5/9911=1 Peak 11071 from cnoeabs.peaks (1.24, 6.94, 121.94 ppm; 5.88 A): 2 out of 10 assignments used, quality = 0.95: HD2 LYS 52 + HZ3 TRP 48 OK 93 99 - 94 - 9430=19, 10823/2.4=19...(29) HB3 LEU 15 + HZ3 TRP 48 OK 27 99 - 27 - 10823/2.4=5, 3.1/8823=5...(8) HD2 LYS 84 - HZ3 TRP 48 OK 21 70 - 30 - ~10824=4, 3.0/11072=4...(9) HG2 LYS 84 - HZ3 TRP 48 OK 19 79 - 24 - 10823/2.4=4, ~10824=4...(7) HB ILE 61 - HZ3 TRP 48 OK 16 61 - 26 - ~9297=5, ~8383=3...(11) HB2 LEU 83 - HZ3 TRP 48 OK 14 100 - 14 - 10823/2.4=3, ~10584=3...(5) HG12 ILE 67 - HZ3 TRP 48 OK 13 98 - 13 - 10823/2.4=4, 2117/7.0=2...(4) HG13 ILE 23 - HZ3 TRP 48 lone 8 100 - 8 - ~8904=2, 10823/2.4=2 HG12 ILE 28 - HZ3 TRP 48 lone 5 68 - 7 - 10823/2.4=1 HG2 LYS 88 - HZ3 TRP 48 lone 2 61 - 4 - Peak 11072 from cnoeabs.peaks (2.78, 6.94, 121.94 ppm; 6.00 A): 2 out of 8 assignments used, quality = 0.97: HB2 TRP 48 + HZ3 TRP 48 OK 87 100 - 87 - 6.4=82, 8627/4.3=8...(5) HE3 LYS 52 + HZ3 TRP 48 OK 79 85 - 92 - 3.0/10819=21...(25) HD2 ARG 66 - HZ3 TRP 48 OK 40 96 - 42 - 8655/2.5=5, 9334/2.4=4...(14) HB2 ASN 108 - HZ3 TRP 48 OK 37 100 - 37 - 2986=6, 1.8/2993=6...(16) HE3 LYS 84 - HZ3 TRP 48 OK 34 93 - 37 - 9334/2.4=4, ~10824=4...(13) HG2 GLN 81 - HZ3 TRP 48 OK 17 100 - 17 - 8655/2.5=2, 10892/4.3=2...(6) HB2 ASP 18 - HZ3 TRP 48 lone 3 71 - 5 - HB3 ASP 18 - HZ3 TRP 48 lone 2 65 - 4 - Peak 11074 from cnoeabs.peaks (3.96, 7.32, 114.28 ppm; 5.88 A): 1 out of 3 assignments used, quality = 0.97: HA LEU 70 + HZ2 TRP 48 OK 97 99 - 98 - 9831/2.8=47, 4.0/9338=40...(15) HB THR 33 - HZ2 TRP 48 OK 24 99 - 24 - 9341/2.8=9, 2231/9338=5...(6) HA ALA 64 - HZ2 TRP 48 lone 6 75 - 7 - 10818/5.0=1, 9341/2.8=1 Peak 11075 from cnoeabs.peaks (3.58, 7.32, 114.28 ppm; 5.90 A): 3 out of 6 assignments used, quality = 0.95: HA TRP 48 + HZ2 TRP 48 OK 82 100 - 82 - 7.7=45, 9298/5.0=24...(15) HA THR 74 + HZ2 TRP 48 OK 59 68 - 87 - ~8657=31, 8502/2.8=23...(14) HA ILE 67 + HZ2 TRP 48 OK 38 95 - 40 - 9342/2.8=9, 8426/9330=7...(12) HB3 TRP 60 - HZ2 TRP 48 OK 35 100 - 35 - 9342/2.8=4, 1898/4.3=4...(15) HA GLU 56 - HZ2 TRP 48 OK 15 68 - 21 - 9342/2.8=3, 8463/9338=2...(10) HA2 GLY 30 - HZ2 TRP 48 lone 6 71 - 9 - ~9306=5 Peak 11077 from cnoeabs.peaks (7.57, 7.27, 120.40 ppm; 5.03 A): 4 out of 16 assignments used, quality = 0.78: H GLN 49 + HE3 TRP 48 OK 62 100 - 63 - 10817/4.2=21...(10) HD21 ASN 78 + HE3 TRP 48 OK 17 100 - 17 - 8632/4.2=3, 9300/4.7=3...(5) H GLN 86 + HE3 TRP 48 OK 16 100 - 16 - 7503=5, 8632/4.2=2...(6) H ASN 68 + HE3 TRP 48 OK 14 79 - 18 - 9300/4.7=4, 8628/4.2=3...(6) H GLN 49 - HE3 TRP 60 poor 9 51 - 18 - 9352=3, 3.6/9299=3...(7) H ALA 95 - HE3 TRP 48 poor 8 81 - 10 - 2.9/9296=3, 3.6/9297=2 H GLU 75 - HE3 TRP 48 poor 8 73 - 11 - 3.6/10890=4, 8632/4.2=1 H ARG 44 - HE3 TRP 48 lone 8 79 - 10 - 8628/4.2=2, 9300/4.7=2...(4) HD22 ASN 87 - HE3 TRP 48 lone 4 96 - 4 - H ASN 68 - HE3 TRP 60 lone 3 34 - 10 - 6894/4.2=4, 6900/4.9=2 H GLN 86 - HE3 TRP 60 lone 3 51 - 5 - 7503=1 H ALA 95 - HE3 TRP 60 lone 2 35 - 6 - 2.9/10130=2 HD21 ASN 78 - HE3 TRP 60 lone 1 51 - 3 - H GLU 75 - HE3 TRP 60 lone 1 31 - 3 - H ARG 44 - HE3 TRP 60 lone 1 34 - 3 - HD22 ASN 87 - HE3 TRP 60 lone 1 45 - 2 - Peak 11078 from cnoeabs.peaks (8.43, 7.27, 120.40 ppm; 6.00 A): 1 out of 12 assignments used, quality = 0.95: H TRP 48 + HE3 TRP 48 OK 95 95 - 100 - 6.0=100 H ASN 78 - HE3 TRP 48 OK 33 90 - 36 - 3.6/8654=9, 9302/4.7=6...(9) H LEU 55 - HE3 TRP 48 OK 23 98 - 23 - 9302/4.7=5, 8629/4.2=4...(7) H ASP 18 - HE3 TRP 48 OK 16 77 - 21 - 9302/4.7=3, 8629/4.2=3...(9) H TRP 48 - HE3 TRP 60 poor 9 45 - 20 - 3.0/9299=4, 9294/4.2=4...(6) H ALA 22 - HE3 TRP 48 poor 9 84 - 11 - 4.3/8875=2 H ASP 82 - HE3 TRP 48 poor 9 77 - 11 - 3.6/9297=3, 4.0/10379=1 H ASP 82 - HE3 TRP 60 poor 4 33 - 12 - 3.6/10659=3, 4.6/10642=2...(4) H LEU 55 - HE3 TRP 60 lone 4 48 - 8 - 4.5/9493=2, 3.0/11258=1 H ASN 78 - HE3 TRP 60 lone 3 41 - 7 - 3.9/10989=1 H ASP 18 - HE3 TRP 60 lone 2 33 - 6 - 4.6/8541=1 H ALA 22 - HE3 TRP 60 lone 2 37 - 5 - Peak 11079 from cnoeabs.peaks (0.74, 2.78, 29.31 ppm; 6.00 A): 6 out of 6 assignments used, quality = 0.81: QD1 ILE 23 + HB2 TRP 48 OK 43 95 - 45 - 8746/3.9=14, 9318/3.0=8...(8) QD1 ILE 11 + HB2 TRP 48 OK 37 79 - 47 - 8746/3.9=14, 9318/3.0=8...(9) HB3 LEU 55 + HB2 TRP 48 OK 18 73 - 25 - 9318/3.0=4, 4.0/8629=4...(9) QG1 VAL 29 + HB2 TRP 48 OK 16 96 - 16 - 9077/3.9=7, 9318/3.0=2...(4) QG2 VAL 29 + HB2 TRP 48 OK 14 98 - 14 - 9074/3.9=5, ~9318=2...(4) QD2 LEU 109 + HB2 TRP 48 OK 11 95 - 12 - ~9314=2, 9318/3.0=2...(4) Peak 11080 from cnoeabs.peaks (1.42, 2.78, 29.31 ppm; 6.00 A): 4 out of 10 assignments used, quality = 0.94: HG LEU 70 + HB2 TRP 48 OK 70 100 - 70 - ~9328=32, 9346/5.3=14...(9) HG13 ILE 11 + HB2 TRP 48 OK 47 100 - 47 - 2.1/11079=11, ~8058=8...(9) HB3 LYS 52 + HB2 TRP 48 OK 40 84 - 48 - ~9320=9, 9315/3.0=7...(13) QB ALA 47 + HB2 TRP 48 OK 38 100 - 39 - 9315/3.0=13, 8309/1.8=7...(8) HG2 LYS 31 - HB2 TRP 48 lone 9 100 - 9 - 9346/5.3=3, 9315/3.0=1 HG LEU 17 - HB2 TRP 48 poor 7 61 - 12 - ~9317=2, 473/4.0=2...(5) HB2 LYS 88 - HB2 TRP 48 lone 7 77 - 9 - 10789/8509=2, 9312/4.0=1 QB ALA 57 - HB2 TRP 48 lone 7 92 - 8 - 9315/3.0=1 HB2 LEU 36 - HB2 TRP 48 lone 4 63 - 7 - ~9318=1, ~9316=1 QB ALA 3 - HB2 TRP 48 lone 2 65 - 3 - Peak 11081 from cnoeabs.peaks (7.73, 4.21, 57.89 ppm; 4.39 A): 0 out of 4 assignments used, low quality = 0.15: H GLN 72 - HA HIS 59 OK 15 68 - 22 - 10446/3.0=5, 10446/3.0=5...(9) H VAL 102 - HA HIS 59 poor 8 77 - 11 - 10446/3.0=3, 10446/3.0=3, 7276=1 H LEU 51 - HA HIS 59 lone 3 65 - 5 - 4.6/6581=1 H TYR 39 - HA HIS 59 lone 3 92 - 3 - Peak 11082 from cnoeabs.peaks (7.48, 7.19, 127.30 ppm; 4.88 A): 1 out of 5 assignments used, quality = 0.90: HZ2 TRP 60 + HD1 TRP 60 OK 90 95 - 95 - 5.0=91, ~9583=9...(12) HZ2 TRP 16 - HD1 TRP 60 lone 9 99 - 9 - 8643/2.6=2 H VAL 25 - HD1 TRP 60 poor 8 77 - 10 - 8643/2.6=2, 9640/9603=1 HZ2 TRP 42 - HD1 TRP 60 lone 4 75 - 5 - 2.8/10777=1, 5.0/10712=1 HZ3 TRP 16 - HD1 TRP 60 lone 4 63 - 6 - 8643/2.6=2 Peak 11083 from cnoeabs.peaks (6.73, 7.26, 125.17 ppm; 6.00 A): 3 out of 6 assignments used, quality = 0.58: HE22 GLN 27 + HH2 TRP 60 OK 41 71 - 57 - 10833/2.4=16, ~10811=14...(12) HE21 GLN 89 + HH2 TRP 60 OK 18 99 - 18 - ~5655=3, ~5655=3...(4) HD1 TRP 48 + HH2 TRP 60 OK 14 87 - 16 - 10833/2.4=6, 4.6/9299=2...(6) HE21 GLN 49 - HH2 TRP 60 poor 10 90 - 11 - 4.5/9357=2, 4.5/9359=2...(4) HE21 GLN 86 - HH2 TRP 60 lone 5 68 - 7 - HD22 ASN 78 - HH2 TRP 60 lone 3 93 - 4 - Peak 11085 from cnoeabs.peaks (3.87, 7.22, 122.45 ppm; 6.00 A): 4 out of 9 assignments used, quality = 0.79: HA ILE 61 + HZ3 TRP 60 OK 58 83 - 69 - 10891/2.5=14...(15) HD3 PRO 43 + HZ3 TRP 60 OK 30 98 - 31 - 9248=7, 1.8/9589=6...(9) HA GLN 81 + HZ3 TRP 60 OK 22 98 - 22 - 10661=5, 10891/2.5=4...(8) HA VAL 69 + HZ3 TRP 60 OK 11 99 - 11 - ~9609=2, ~9609=2...(4) HA GLU 94 - HZ3 TRP 60 lone 7 100 - 7 - 10891/2.5=2, 8520/4.3=1 HB2 SER 107 - HZ3 TRP 60 lone 4 94 - 4 - 10891/2.5=1 HB3 SER 107 - HZ3 TRP 60 lone 4 86 - 4 - ~10891=1 HB3 SER 4 - HZ3 TRP 60 lone 3 99 - 3 - HA3 GLY 32 - HZ3 TRP 60 lone 2 61 - 3 - Peak 11086 from cnoeabs.peaks (1.58, 7.26, 125.17 ppm; 5.71 A): 3 out of 13 assignments used, quality = 0.95: HG LEU 36 + HH2 TRP 60 OK 84 97 - 87 - ~8239=23, ~9146=19...(16) HB3 LYS 58 + HH2 TRP 60 OK 47 82 - 57 - 10756/5.0=14...(14) QB ALA 62 + HH2 TRP 60 OK 43 100 - 43 - 9647=10, 9647/2.4=8...(11) HB3 LYS 13 - HH2 TRP 60 OK 27 92 - 30 - 3.0/9587=6, 3.0/9587=6...(7) HB2 ARG 66 - HH2 TRP 60 OK 27 99 - 27 - 10756/5.0=4, 2.9/9587=3...(11) HB2 LEU 55 - HH2 TRP 60 OK 25 87 - 29 - 1.8/9609=5, 3.1/9493=5...(9) HG13 ILE 67 - HH2 TRP 60 OK 21 94 - 22 - 2.1/9609=4, ~9607=4...(6) HB3 LEU 83 - HH2 TRP 60 OK 17 88 - 18 - ~10588=3, ~9605=2...(7) HG13 ILE 77 - HH2 TRP 60 lone 9 100 - 9 - 10756/5.0=1 HB2 LEU 70 - HH2 TRP 60 lone 6 84 - 8 - 9834/4.3=1, 2204/7.3=1 HG2 ARG 44 - HH2 TRP 60 lone 6 100 - 6 - HG3 ARG 44 - HH2 TRP 60 lone 6 99 - 6 - HB3 LEU 109 - HH2 TRP 60 lone 6 85 - 7 - Peak 11088 from cnoeabs.peaks (7.03, 2.07, 33.17 ppm; 5.03 A): 2 out of 7 assignments used, quality = 0.68: QD PHE 10 + HG2 GLN 27 OK 60 98 - 61 - 2.2/9011=16, 3.7/9005=14...(15) QE PHE 99 + HG2 GLN 27 OK 21 93 - 22 - 6.5/9011=3, 9015/3.9=3...(9) HD21 ASN 68 - HG2 GLN 27 poor 10 85 - 11 - 9015/3.9=2, 8446/8032=2, ~844=1 H LYS 58 - HG2 GLN 27 poor 10 93 - 10 - 8241/8254=2, 9015/3.9=1 QE PHE 40 - HG2 GLN 27 poor 9 65 - 14 - 9015/3.9=3, 5.6/726=2 HE22 GLN 72 - HG2 GLN 27 lone 7 75 - 10 - 9015/3.9=2, 7016/3.0=1...(4) HE21 GLN 81 - HG2 GLN 27 lone 7 100 - 7 - 9015/3.9=1 Peak 11089 from cnoeabs.peaks (7.21, 2.18, 33.17 ppm; 3.96 A): 5 out of 16 assignments used, quality = 0.88: HE21 GLN 27 + HG3 GLN 27 OK 63 63 - 100 - 3.5=100 HZ3 TRP 60 + HG3 GLN 27 OK 32 99 - 32 - 10811/3.5=9, 10833/3.5=9...(7) QE PHE 10 + HG3 GLN 27 OK 24 59 - 41 - ~11088=8, 11090/1.8=8...(14) QD PHE 104 + HB VAL 102 OK 22 58 - 38 - 10829/2.1=9, 10828/2.1=8...(10) HE21 GLN 27 + HB VAL 102 OK 17 62 - 27 - 1.7/741=7, 10829/2.1=5...(10) HZ3 TRP 80 - HB VAL 102 lone 10 99 - 10 - 10829/2.1=3, 10828/2.1=1...(4) HZ3 TRP 60 - HB VAL 102 lone 9 98 - 9 - 10829/2.1=2 HZ PHE 79 - HG3 GLN 27 poor 7 61 - 10 - 10811/3.5=3, 10812/3.5=2...(4) HD1 TRP 60 - HG3 GLN 27 lone 6 96 - 6 - 11090/1.8=1, 10811/3.5=1 HZ3 TRP 80 - HG3 GLN 27 lone 6 100 - 6 - 11090/1.8=2, 10811/3.5=1 HD21 ASN 85 - HG3 GLN 27 lone 5 100 - 5 - 11090/1.8=1, 10811/3.5=1 QD PHE 104 - HG3 GLN 27 lone 5 59 - 9 - 731/1.8=2, 2.2/11252=1, 10932=1 QE PHE 10 - HB VAL 102 lone 5 58 - 8 - 5.6/9006=1 HD1 TRP 60 - HB VAL 102 lone 4 94 - 5 - 10829/2.1=2 HZ PHE 79 - HB VAL 102 lone 4 60 - 7 - ~8585=1 HD21 ASN 85 - HB VAL 102 lone 2 99 - 2 - Peak 11090 from cnoeabs.peaks (7.21, 2.07, 33.17 ppm; 4.03 A): 3 out of 7 assignments used, quality = 0.79: HE21 GLN 27 + HG2 GLN 27 OK 59 59 - 100 - 3.5=100 QE PHE 10 + HG2 GLN 27 OK 29 63 - 47 - 2.2/11088=12...(15) HZ3 TRP 60 + HG2 GLN 27 OK 28 100 - 29 - 10811/3.5=9, 10833/3.5=9...(6) HZ PHE 79 - HG2 GLN 27 poor 9 65 - 13 - 10811/3.5=3, 10812/3.5=3...(4) HZ3 TRP 80 - HG2 GLN 27 lone 6 100 - 5 - 10811/3.5=1, 11089/1.8=1 HD21 ASN 85 - HG2 GLN 27 lone 5 100 - 5 - 10811/3.5=1 HD1 TRP 60 - HG2 GLN 27 lone 5 94 - 5 - 10811/3.5=1, 11089/1.8=1 Peak 11091 from cnoeabs.peaks (10.41, 1.47, 23.86 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.78: HE1 TRP 60 + HG3 LYS 58 OK 74 77 - 96 - 9585/4.0=23...(26) HE1 TRP 60 + HG2 PRO 43 OK 16 64 - 25 - ~9248=4, 2.6/9604=3...(9) Peak 11092 from cnoeabs.peaks (6.87, 0.10, 14.62 ppm; 5.05 A): 4 out of 6 assignments used, quality = 0.94: H TRP 60 + QD1 ILE 61 OK 73 99 - 75 - 4.6/6804=26, 10455=23...(11) H ASP 65 + QD1 ILE 61 OK 48 98 - 50 - 8413/3.3=13, 10455=11...(12) QD PHE 41 + QD1 ILE 61 OK 36 71 - 51 - 2.2/10408=8, 8382/3.3=7...(17) HH2 TRP 80 + QD1 ILE 61 OK 29 99 - 29 - 6790/5.0=5, 8382/3.3=4...(8) HZ PHE 41 - QD1 ILE 61 OK 21 63 - 32 - 2.2/10408=8, 10790=5...(11) HZ PHE 104 - QD1 ILE 61 OK 12 99 - 12 - 6790/5.0=3, 2.2/9639=2...(5) Peak 11093 from cnoeabs.peaks (7.35, 3.67, 40.05 ppm; 6.00 A): 6 out of 6 assignments used, quality = 0.92: HH2 TRP 16 + HB3 PHE 79 OK 68 100 - 68 - 11037/4.7=23...(12) HZ3 TRP 42 + HB3 PHE 79 OK 43 96 - 45 - 11049/1.8=10...(12) HE22 GLN 81 + HB3 PHE 79 OK 28 93 - 30 - 1.7/11094=7, 11049/1.8=7...(7) HE22 GLN 50 + HB3 PHE 79 OK 20 100 - 20 - 11049/1.8=3, 11037/4.7=3...(7) HZ PHE 10 + HB3 PHE 79 OK 15 73 - 21 - 3.8/11094=7, 2.2/11140=3...(5) HZ2 TRP 48 + HB3 PHE 79 OK 12 73 - 17 - 4.3/9992=6, ~10841=3 Peak 11094 from cnoeabs.peaks (7.02, 3.67, 40.05 ppm; 5.03 A): 4 out of 6 assignments used, quality = 0.77: QE PHE 99 + HB3 PHE 79 OK 59 73 - 81 - 2.2/9992=21...(18) QD PHE 10 + HB3 PHE 79 OK 22 84 - 26 - 11098/2.4=6, 4.5/2511=4...(8) HE21 GLN 81 + HB3 PHE 79 OK 17 99 - 17 - 1.7/11093=4, ~11049=4...(5) H LYS 58 + HB3 PHE 79 OK 11 100 - 11 - 11098/2.4=2, 3.7/9537=1 HD21 ASN 68 - HB3 PHE 79 poor 7 61 - 11 - 11098/2.4=4, ~9781=3 H ALA 57 - HB3 PHE 79 lone 5 61 - 9 - 3.6/9527=2, 2.9/9537=2...(4) Peak 11095 from cnoeabs.peaks (0.59, 7.68, 132.28 ppm; 5.36 A): 2 out of 5 assignments used, quality = 0.97: QD1 LEU 83 + QD PHE 79 OK 91 99 - 91 - ~11096=15, 10584/2.2=14...(26) QD2 LEU 83 + QD PHE 79 OK 65 75 - 86 - 2.1/10586=13...(25) QD1 ILE 77 - QD PHE 79 OK 40 99 - 41 - 9968/4.6=8, 9978/2.4=7...(10) HB2 PRO 43 - QD PHE 79 OK 28 99 - 28 - 2.3/10834=5, ~2501=5...(8) QD2 LEU 12 - QD PHE 79 OK 21 69 - 30 - 10002/4.5=6...(11) Peak 11096 from cnoeabs.peaks (0.56, 3.67, 40.05 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.95: QD2 LEU 83 + HB3 PHE 79 OK 92 100 - 93 - 10839/2.4=30, ~10835=20...(22) HB2 PRO 43 + HB3 PHE 79 OK 30 82 - 37 - 2.3/2510=8, 10839/2.4=7...(8) QD1 ILE 77 - HB3 PHE 79 OK 26 79 - 33 - 9968/4.1=8, 10839/2.4=8...(5) Peak 11097 from cnoeabs.peaks (2.87, 3.79, 40.05 ppm; 5.74 A): 5 out of 8 assignments used, quality = 0.55: HB2 ASN 78 + HB2 PHE 79 OK 22 88 - 25 - 4.6/2502=22 HB3 ASN 78 + HB2 PHE 79 OK 16 65 - 25 - 4.6/2502=22 HE2 LYS 88 + HB2 PHE 79 OK 12 98 - 13 - 10578/10580=2...(6) HE3 LYS 88 + HB2 PHE 79 OK 12 95 - 13 - 10578/10580=2...(6) HE2 LYS 58 + HB2 PHE 79 OK 10 100 - 10 - ~10899=2, 7140/4.1=1, ~9565=1 HB2 ASN 85 - HB2 PHE 79 poor 9 71 - 13 - 4.4/10020=5, 7141/4.1=3 HD3 ARG 66 - HB2 PHE 79 poor 7 61 - 11 - ~11162=2, ~2042=2...(4) HB3 ASN 108 - HB2 PHE 79 lone 6 59 - 10 - 3.5/8517=2, 7140/4.1=1...(5) Peak 11098 from cnoeabs.peaks (7.03, 7.68, 132.28 ppm; 5.29 A): 7 out of 7 assignments used, quality = 0.93: QE PHE 99 + QD PHE 79 OK 76 89 - 85 - 2.2/10846=21...(18) QD PHE 10 + QD PHE 79 OK 34 95 - 36 - 11094/2.4=7, 4.5/10805=3...(11) HD21 ASN 68 + QD PHE 79 OK 20 80 - 25 - 9780=5, 1.7/9781=4...(8) HE21 GLN 81 + QD PHE 79 OK 20 100 - 20 - 11094/2.4=6, ~11049=4...(6) H LYS 58 + QD PHE 79 OK 12 95 - 13 - 11094/2.4=4, 4.5/10840=3 HE22 GLN 72 + QD PHE 79 OK 10 69 - 15 - 1.7/10840=5, ~8517=3, ~9992=2 QE PHE 40 + QD PHE 79 OK 10 59 - 17 - 2.2/10748=4, 10847=2...(6) Peak 11099 from cnoeabs.peaks (3.46, 7.31, 131.10 ppm; 6.00 A): 4 out of 12 assignments used, quality = 0.95: HA ALA 95 + QE PHE 104 OK 63 88 - 71 - ~11120=23, ~10131=22...(8) HB3 TRP 80 + QE PHE 79 OK 56 99 - 57 - ~10006=11, 2540/4.4=8...(14) HA ALA 95 + QE PHE 79 OK 54 98 - 55 - ~10838=17, 10133/2.2=14...(7) HA LEU 51 + QE PHE 79 OK 29 100 - 29 - 1439/2.2=5, ~1450=5...(6) HB3 TRP 80 - QE PHE 104 OK 23 89 - 26 - ~10867=4, 2544=3...(10) HB2 SER 38 - QE PHE 79 OK 23 85 - 26 - ~1094=6, 1089/2.2=5...(6) HA GLN 49 - QE PHE 79 OK 16 99 - 16 - 3.0/9352=2, 8316/2.2=1...(5) HA ARG 66 - QE PHE 79 OK 15 100 - 15 - 2030/2.2=5 HA LEU 51 - QE PHE 104 OK 14 91 - 16 - ~10924=2, ~10931=1...(4) HA ARG 66 - QE PHE 104 OK 10 91 - 11 - ~6854=1, ~9729=1 HA GLN 49 - QE PHE 104 lone 7 90 - 8 - ~10860=1 HB2 SER 38 - QE PHE 104 lone 3 73 - 4 - Peak 11102 from cnoeabs.peaks (7.68, 6.93, 128.33 ppm; 6.00 A): 3 out of 7 assignments used, quality = 0.95: QD PHE 79 + HZ PHE 99 OK 85 100 - 85 - 2.4/9992=23...(18) H VAL 69 + HZ PHE 99 OK 48 100 - 48 - 4.0/10705=8, 10846/3.8=7...(11) H LEU 51 + HZ PHE 99 OK 38 97 - 39 - 10846/3.8=8, 2.9/10704=6...(9) HE3 TRP 16 - HZ PHE 99 OK 27 100 - 27 - 4.2/11109=5, 10846/3.8=5...(10) H LYS 84 - HZ PHE 99 OK 17 87 - 20 - 10846/3.8=3, 2.9/10849=2...(7) H TYR 39 - HZ PHE 99 OK 14 79 - 18 - 4.6/10704=4, 4.0/9203=4...(5) H GLU 94 - HZ PHE 99 lone 5 65 - 7 - Peak 11103 from cnoeabs.peaks (0.28, 3.77, 62.23 ppm; 5.04 A): 2 out of 3 assignments used, quality = 0.88: QG1 VAL 21 + HA TRP 80 OK 71 88 - 81 - 11272/3.0=26, ~11271=18...(13) QG2 VAL 76 + HA TRP 80 OK 57 99 - 58 - 10003/2.9=13, ~7152=10...(15) HG2 LYS 98 - HA TRP 80 lone 6 70 - 8 - 11288/3.0=1, 4.9/7245=1...(4) Peak 11105 from cnoeabs.peaks (6.85, 3.12, 39.70 ppm; 6.00 A): 3 out of 7 assignments used, quality = 0.90: HZ PHE 104 + HB3 PHE 99 OK 78 99 - 79 - 11117/1.8=26, 11116=23...(14) HH2 TRP 80 + HB3 PHE 99 OK 43 82 - 52 - 10845/2.7=13...(11) HD1 TRP 42 + HB3 PHE 99 OK 18 89 - 20 - 11106/2.7=4, 6.6/3799=3...(9) H TRP 60 - HB3 PHE 99 poor 9 77 - 12 - 10845/2.7=5, ~1874=2 HD21 ASN 87 - HB3 PHE 99 poor 9 80 - 10 - 1.7/7546=1, 4.4/3373=1...(5) HZ PHE 41 - HB3 PHE 99 lone 8 94 - 9 - 5.8/3801=2, 11106/2.7=2 H ASP 65 - HB3 PHE 99 poor 8 73 - 10 - 10845/2.7=4 Peak 11106 from cnoeabs.peaks (6.85, 7.31, 132.56 ppm; 4.50 A): 4 out of 7 assignments used, quality = 0.80: HZ PHE 104 + QD PHE 99 OK 60 99 - 61 - 11117/2.7=14...(16) HH2 TRP 80 + QD PHE 99 OK 36 88 - 41 - 10726/3.0=7, ~10512=6...(12) HD1 TRP 42 + QD PHE 99 OK 12 81 - 15 - 10714/10168=2...(6) H TRP 60 + QD PHE 99 OK 12 84 - 14 - 6784=2, 4.6/6795=2...(6) H ASP 65 - QD PHE 99 poor 10 81 - 12 - ~10466=2, 6784=1, 4.6/10912=1 HZ PHE 41 - QD PHE 99 lone 6 87 - 7 - 5.8/10157=1 HD21 ASN 87 - QD PHE 99 lone 4 70 - 5 - 3.5/10156=2, 11105/2.7=1 Peak 11108 from cnoeabs.peaks (3.66, 6.93, 128.33 ppm; 6.00 A): 4 out of 10 assignments used, quality = 0.95: HB3 PHE 79 + HZ PHE 99 OK 81 99 - 83 - 9992=23, 11094/2.2=22...(14) HD3 PRO 100 + HZ PHE 99 OK 38 75 - 50 - 2778/5.9=16...(10) HB3 SER 9 + HZ PHE 99 OK 34 99 - 34 - 8701/2.2=7, ~8701=6...(8) HB2 SER 9 + HZ PHE 99 OK 34 99 - 34 - 8701/2.2=7, ~8701=6...(8) HA2 GLY 97 - HZ PHE 99 OK 11 99 - 11 - 10703/8.2=2, 1.8/11109=2 HA LEU 83 - HZ PHE 99 poor 9 77 - 12 - 3.6/11102=2, 2505/8517=1...(4) HB3 SER 34 - HZ PHE 99 lone 9 100 - 9 - 10922/2.2=1, 1.8/11109=1 HA GLN 96 - HZ PHE 99 poor 7 59 - 12 - 11258/3.8=2, ~10884=2...(4) HA GLU 63 - HZ PHE 99 lone 6 95 - 7 - 9668=1 HD2 PRO 35 - HZ PHE 99 lone 4 59 - 7 - 1.8/11109=1 Peak 11109 from cnoeabs.peaks (3.77, 6.93, 128.33 ppm; 5.57 A): 3 out of 8 assignments used, quality = 0.87: HB2 PHE 79 + HZ PHE 99 OK 72 91 - 80 - 1.8/9992=23, 8517=18...(15) HA TRP 80 + HZ PHE 99 OK 37 100 - 37 - 6.4/11124=6, 2524/3.8=6...(13) HB3 TRP 16 + HZ PHE 99 OK 26 99 - 27 - 8838/3.8=7, 434/5.8=4...(8) HA LYS 84 - HZ PHE 99 poor 9 63 - 14 - 2.9/11102=2, 10886/2.2=1...(4) HA3 GLY 97 - HZ PHE 99 lone 7 100 - 7 - 1.8/10782=2, ~10922=1 HD3 PRO 35 - HZ PHE 99 lone 5 95 - 6 - HB2 SER 34 - HZ PHE 99 lone 4 79 - 5 - 1.8/10782=1 HA ARG 44 - HZ PHE 99 lone 3 100 - 3 - Peak 11110 from cnoeabs.peaks (2.26, 6.93, 128.33 ppm; 5.04 A): 7 out of 16 assignments used, quality = 0.91: HB2 GLU 75 + HZ PHE 99 OK 38 100 - 38 - ~9945=5, ~9946=4...(16) HB3 GLU 75 + HZ PHE 99 OK 38 99 - 38 - ~9945=5, ~9946=4...(16) HB3 GLN 72 + HZ PHE 99 OK 36 96 - 38 - 3.0/2318=4, 3.0/2277=4...(17) HG2 GLN 72 + HZ PHE 99 OK 28 75 - 38 - 1.8/2318=5, ~2319=4...(17) HG3 GLU 54 + HZ PHE 99 OK 23 100 - 23 - 8337/2.2=4, ~9946=3...(8) HG2 GLU 101 + HZ PHE 99 OK 21 93 - 22 - 10708=5, 1.8/10708=4...(8) HG3 GLU 101 + HZ PHE 99 OK 20 92 - 22 - 10708=5, 1.8/10708=4...(10) HB3 GLN 49 - HZ PHE 99 OK 20 97 - 21 - 3.0/9354=4, 9359/3.8=3...(7) HB2 GLN 19 - HZ PHE 99 OK 13 100 - 13 - 4.6/6239=3, 10729/3.8=2...(5) HG2 GLN 96 - HZ PHE 99 OK 13 100 - 13 - 10729/3.8=2, 10918/2.2=2...(4) HB2 GLN 86 - HZ PHE 99 OK 10 100 - 10 - 10729/3.8=1, 10918/2.2=1 HG2 GLN 49 - HZ PHE 99 poor 10 67 - 14 - 4.0/9354=3, 10729/3.8=2...(6) HG2 GLN 86 - HZ PHE 99 poor 9 89 - 10 - 10729/3.8=1, ~10638=1 HG3 GLU 94 - HZ PHE 99 lone 9 99 - 9 - HG2 GLN 89 - HZ PHE 99 lone 6 95 - 6 - HG3 GLN 89 - HZ PHE 99 lone 5 82 - 6 - Peak 11111 from cnoeabs.peaks (3.48, 7.05, 130.40 ppm; 4.59 A): 5 out of 16 assignments used, quality = 0.95: HB2 SER 38 + QE PHE 40 OK 59 89 - 66 - 1.8/8272=17, 8271=17...(13) HA LEU 51 + QE PHE 40 OK 53 84 - 63 - 10756/2.2=12, 8325/2.2=8...(16) HA VAL 76 + QE PHE 99 OK 43 63 - 69 - 9922=12, 3.2/10503=11...(16) HA LEU 51 + QE PHE 99 OK 35 97 - 36 - 10732/2.2=5, ~10846=4...(14) HB3 TRP 80 + QE PHE 99 OK 28 99 - 28 - 10732/2.2=6, 10704/2.2=4...(9) HA ALA 95 - QE PHE 99 OK 27 99 - 27 - ~10856=8, 8521/2.2=7...(5) HB2 SER 38 - QE PHE 99 OK 23 100 - 23 - 1.8/8272=6, 8271=5...(5) HA GLN 49 - QE PHE 99 OK 21 80 - 26 - 9354/2.2=3, 10732/2.2=3...(13) HA ALA 95 - QE PHE 40 OK 20 87 - 22 - 10132/2.2=7, 10132/2.2=6...(4) HA ARG 66 - QE PHE 40 OK 16 70 - 23 - 10756/2.2=5, 10763/2.2=2...(6) HA GLN 49 - QE PHE 40 OK 11 67 - 17 - 10756/2.2=4, 10763/2.2=3...(4) HA ARG 66 - QE PHE 99 OK 11 83 - 13 - 10732/2.2=2, 10704/2.2=1 HB3 TRP 80 - QE PHE 40 poor 9 87 - 10 - 2538/4.4=3, 10756/2.2=2 HA PRO 43 - QE PHE 99 lone 4 73 - 5 - HA VAL 76 - QE PHE 40 lone 2 51 - 5 - 3.2/11113=1 HA PRO 43 - QE PHE 40 lone 2 60 - 3 - Peak 11112 from cnoeabs.peaks (2.26, 7.05, 130.40 ppm; 4.31 A): 6 out of 30 assignments used, quality = 0.93: HG3 GLU 54 + QE PHE 40 OK 62 89 - 70 - 8337/2.2=15, 8337=15...(16) HB2 GLU 75 + QE PHE 99 OK 33 97 - 34 - 3.0/9945=5, 3.0/9946=4...(13) HB3 GLU 75 + QE PHE 99 OK 32 97 - 34 - 3.0/9945=5, 3.0/9946=4...(13) HB3 GLN 72 + QE PHE 99 OK 32 90 - 36 - 3.0/2319=4, 3.0/2278=4...(15) HG3 GLU 94 + QE PHE 40 OK 23 89 - 26 - 10103/2.2=6, ~10766=4...(8) HB3 GLN 72 + QE PHE 40 OK 21 77 - 27 - 3.0/2319=3, 3.0/2310=3...(13) HG2 GLN 72 - QE PHE 99 OK 21 63 - 33 - 1.8/2319=5, ~2318=3...(15) HG3 GLU 54 - QE PHE 99 OK 20 100 - 20 - 8337=3, 1.8/9946=3...(8) HG2 GLN 96 - QE PHE 99 OK 20 99 - 20 - ~10730=3, ~10965=3...(8) HB3 GLN 49 - QE PHE 99 OK 20 99 - 20 - 9359/2.2=3, ~9357=2...(8) HB2 GLU 75 - QE PHE 40 OK 20 85 - 23 - 3.0/9945=3, 10765/2.2=3...(10) HB3 GLU 75 - QE PHE 40 OK 20 84 - 23 - 3.0/9945=3, 10765/2.2=3...(10) HB2 GLN 19 - QE PHE 99 OK 17 100 - 17 - ~531=3, ~513=2...(8) HG2 GLU 101 - QE PHE 99 OK 14 85 - 17 - 10708/2.2=3, ~10708=2...(8) HG3 GLU 101 - QE PHE 99 OK 14 83 - 17 - 10708/2.2=3, ~10708=2...(8) HG2 GLN 72 - QE PHE 40 OK 13 51 - 25 - 1.8/2319=4, 2310=2...(13) HG2 GLU 101 - QE PHE 40 OK 11 71 - 15 - 10765/2.2=2, ~10764=2...(8) HG3 GLU 101 - QE PHE 40 OK 11 70 - 15 - 10765/2.2=2, ~10764=2...(8) HB2 GLN 86 - QE PHE 99 OK 10 99 - 10 - 10729/2.2=1, 10781/2.2=1 HB3 GLN 49 - QE PHE 40 poor 9 88 - 11 - ~10756=2, 10765/2.2=2...(4) HG2 GLN 86 - QE PHE 99 poor 8 80 - 10 - 10729/2.2=1 HG3 GLU 94 - QE PHE 99 lone 7 100 - 7 - HG2 GLN 89 - QE PHE 99 lone 7 98 - 7 - ~10730=1 HG3 GLN 89 - QE PHE 99 lone 5 90 - 6 - HG2 GLN 96 - QE PHE 40 lone 5 88 - 6 - HB2 GLN 86 - QE PHE 40 lone 3 88 - 3 - HG2 GLN 89 - QE PHE 40 lone 2 86 - 3 - HB2 GLN 19 - QE PHE 40 lone 2 89 - 3 - HG3 GLN 89 - QE PHE 40 lone 2 77 - 3 - HG2 GLN 86 - QE PHE 40 lone 2 67 - 3 - Peak 11113 from cnoeabs.peaks (0.28, 7.05, 130.40 ppm; 5.36 A): 3 out of 6 assignments used, quality = 0.97: QG2 VAL 76 + QE PHE 99 OK 84 99 - 85 - 10168/2.2=19...(21) QG1 VAL 21 + QE PHE 99 OK 61 88 - 70 - ~10856=20, 10168/2.2=19...(13) HG2 LYS 98 + QE PHE 99 OK 54 69 - 79 - ~10731=13, 10167/4.5=12...(26) HG2 LYS 98 - QE PHE 40 OK 35 56 - 62 - ~10759=9, ~2706=7...(18) QG2 VAL 76 - QE PHE 40 OK 10 88 - 12 - 9883/2278=1 QG1 VAL 21 - QE PHE 40 OK 10 74 - 14 - 8118/4.4=6 Peak 11114 from cnoeabs.peaks (0.27, 6.93, 128.33 ppm; 5.48 A): 3 out of 3 assignments used, quality = 0.88: QG2 VAL 76 + HZ PHE 99 OK 67 93 - 73 - 10503/2.2=16, 10984=15...(15) HG2 LYS 98 + HZ PHE 99 OK 44 88 - 50 - 10167/5.9=10...(14) QG1 VAL 21 + HZ PHE 99 OK 37 69 - 53 - 10168/3.8=12...(11) Peak 11115 from cnoeabs.peaks (0.28, 3.12, 39.70 ppm; 5.87 A): 3 out of 3 assignments used, quality = 0.95: QG2 VAL 76 + HB3 PHE 99 OK 71 99 - 71 - 10168/2.7=20...(13) QG1 VAL 21 + HB3 PHE 99 OK 65 88 - 74 - ~10856=21, 10168/2.7=19...(12) HG2 LYS 98 + HB3 PHE 99 OK 56 69 - 80 - 10167/3.0=17, ~10731=13...(20) Peak 11116 from cnoeabs.peaks (3.10, 6.85, 128.55 ppm; 5.16 A): 4 out of 5 assignments used, quality = 0.80: HB3 PHE 99 + HZ PHE 104 OK 59 88 - 68 - 1.8/11117=21...(13) HB2 HIS 7 + HZ PHE 104 OK 33 93 - 36 - ~10868=14, 1.8/11117=7...(7) HB2 TRP 16 + HZ PHE 104 OK 16 66 - 24 - ~8838=7, 426/3.8=7...(5) HB3 ASN 71 + HZ PHE 104 OK 12 92 - 13 - 10928/2.2=2, 10866/3.8=2...(6) HB3 ASN 87 - HZ PHE 104 lone 6 92 - 6 - Peak 11117 from cnoeabs.peaks (3.01, 6.85, 128.55 ppm; 5.50 A): 2 out of 6 assignments used, quality = 0.63: HB2 PHE 99 + HZ PHE 104 OK 54 92 - 59 - 2.7/10845=21...(8) HB3 HIS 7 + HZ PHE 104 OK 19 70 - 27 - 1.8/11116=12, ~10868=8...(6) HB3 ASN 68 - HZ PHE 104 lone 6 89 - 7 - 4.4/10924=1, 10157/10845=1 HB2 ASN 68 - HZ PHE 104 lone 6 89 - 7 - 4.4/10924=1, 10157/10845=1 HB3 PHE 41 - HZ PHE 104 lone 5 88 - 6 - 4.4/5575=1 HE3 LYS 58 - HZ PHE 104 lone 4 89 - 5 - Peak 11118 from cnoeabs.peaks (0.84, 6.85, 128.55 ppm; 5.41 A): 7 out of 16 assignments used, quality = 0.94: QG2 VAL 102 + HZ PHE 104 OK 62 93 - 67 - 2.1/10925=15...(16) QD2 LEU 17 + HZ PHE 104 OK 35 92 - 39 - 11147=6, 2.1/10938=6...(14) QD1 LEU 17 + HZ PHE 104 OK 34 92 - 37 - 10938=6, 2.1/11147=6...(12) QG1 VAL 103 + HZ PHE 104 OK 24 63 - 38 - 2.1/11119=10...(9) HD2 LYS 98 + HZ PHE 104 OK 22 70 - 31 - 3.0/11121=6, ~10148=3...(13) HG LEU 15 + HZ PHE 104 OK 21 93 - 22 - 2.1/8821=5, 2.1/8824=5...(6) QD1 LEU 12 + HZ PHE 104 OK 20 91 - 22 - ~10509=6, ~10509=5...(7) QG2 VAL 25 - HZ PHE 104 lone 8 91 - 8 - HB2 LYS 84 - HZ PHE 104 lone 7 93 - 8 - QD1 LEU 51 - HZ PHE 104 lone 7 83 - 8 - QG1 VAL 6 - HZ PHE 104 lone 7 92 - 7 - QG2 VAL 6 - HZ PHE 104 lone 6 93 - 7 - QG2 ILE 11 - HZ PHE 104 lone 6 89 - 6 - 10865/3.8=1 QD1 ILE 67 - HZ PHE 104 lone 5 52 - 9 - 3.1/11119=3, 5.0/6870=1 QD1 LEU 109 - HZ PHE 104 lone 4 93 - 4 - QG2 ILE 23 - HZ PHE 104 lone 2 56 - 4 - Peak 11119 from cnoeabs.peaks (0.91, 6.85, 128.55 ppm; 6.00 A): 5 out of 6 assignments used, quality = 0.76: QG2 VAL 103 + HZ PHE 104 OK 40 84 - 47 - 10231/7.2=12...(10) QG1 VAL 76 + HZ PHE 104 OK 32 68 - 48 - 2.1/11121=19, 9918=12...(9) HG3 LYS 52 + HZ PHE 104 OK 19 70 - 28 - 11142/3.8=5, 3.8/11007=3...(9) QG1 VAL 14 + HZ PHE 104 OK 18 56 - 33 - ~8817=9, 11227/3.8=9...(6) QG2 ILE 67 + HZ PHE 104 OK 12 89 - 14 - 11142/3.8=2, 4.0/6870=2 QG1 VAL 69 - HZ PHE 104 poor 9 81 - 11 - 4.0/10924=2, 11142/3.8=1 Peak 11120 from cnoeabs.peaks (-0.02, 6.85, 128.55 ppm; 5.15 A): 2 out of 2 assignments used, quality = 0.65: QB ALA 95 + HZ PHE 104 OK 52 93 - 57 - 10131=27, 11231/3.8=12...(8) HB VAL 21 + HZ PHE 104 OK 27 93 - 29 - 2.1/11121=10...(6) Peak 11121 from cnoeabs.peaks (0.28, 6.85, 128.55 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.73: QG2 VAL 76 + HZ PHE 104 OK 49 90 - 55 - 2.1/9918=16, 10504=14...(12) QG1 VAL 21 + HZ PHE 104 OK 34 74 - 45 - 2.1/11120=16, ~10511=7...(10) HG2 LYS 98 + HZ PHE 104 OK 19 63 - 30 - 3.0/11118=3, ~10148=3...(13) Peak 11123 from cnoeabs.peaks (3.05, 7.30, 131.11 ppm; 6.00 A): 3 out of 6 assignments used, quality = 0.83: HB2 PHE 99 + QE PHE 104 OK 52 62 - 85 - ~11116=18, ~10845=17...(21) HB2 PHE 99 + QE PHE 79 OK 47 73 - 65 - ~10846=17, ~5671=8...(16) HB3 HIS 7 + QE PHE 104 OK 30 89 - 34 - ~11116=10, ~10858=8...(6) HB3 PHE 41 - QE PHE 104 lone 5 73 - 7 - HB3 HIS 7 - QE PHE 79 lone 4 99 - 4 - HB3 PHE 41 - QE PHE 79 lone 3 85 - 4 - Peak 11125 from cnoeabs.peaks (8.41, 0.58, 13.39 ppm; 3.81 A): 5 out of 7 assignments used, quality = 0.90: H TRP 48 + QD1 ILE 77 OK 63 100 - 63 - 3.6/8304=14, 3.0/9319=13...(12) H ASN 78 + QD1 ILE 77 OK 35 57 - 62 - 3.9/2465=28, 3.6/2463=14...(8) H ALA 73 + QD1 ILE 77 OK 31 73 - 42 - 3.0/9978=12, 2.9/8494=10...(8) H ASP 53 + QD1 ILE 77 OK 24 81 - 29 - 3.6/8508=8, 4.7/10789=6...(6) H LEU 55 + QD1 ILE 77 OK 18 77 - 24 - 4.5/9976=4, 4.8/8513=3...(7) H ASP 18 - QD1 ILE 77 lone 6 98 - 6 - H VAL 103 - QD1 ILE 77 lone 4 59 - 6 - ~9981=2, 4.3/8526=1 Peak 11126 from cnoeabs.peaks (3.54, 0.50, 29.37 ppm; 6.00 A): 4 out of 6 assignments used, quality = 1.00: HA VAL 76 + HG12 ILE 77 OK 83 96 - 87 - 9907/3.1=23, 3.6/2446=21...(18) HD2 PRO 43 + HG12 ILE 77 OK 77 100 - 78 - 3.0/2452=11, ~1244=10...(24) HA THR 74 + HG12 ILE 77 OK 77 99 - 78 - 9907/3.1=24, 8497/2.1=12...(18) HA PRO 43 + HG12 ILE 77 OK 60 91 - 66 - 1212/2.1=11, 2.3/2452=11...(16) HA ILE 67 - HG12 ILE 77 OK 18 82 - 22 - 8507/2.1=3, 2429/3.0=2...(8) HA GLU 56 - HG12 ILE 77 OK 17 99 - 17 - 7086/4.9=2, 2429/3.0=2...(7) Peak 11127 from cnoeabs.peaks (3.54, 1.57, 29.37 ppm; 5.13 A): 5 out of 21 assignments used, quality = 0.99: HA VAL 76 + HG13 ILE 77 OK 71 91 - 78 - 9907/3.1=20, 3.6/7098=15...(16) HD2 PRO 43 + HG13 ILE 77 OK 68 98 - 69 - 2429/3.0=8, ~1244=7...(21) HA THR 74 + HG13 ILE 77 OK 66 100 - 67 - 9907/3.1=21, 8497/2.1=12...(14) HA GLU 56 + HB2 ARG 66 OK 59 78 - 76 - 9526/3.4=23, 9525/3.4=21...(16) HA PRO 43 + HG13 ILE 77 OK 48 84 - 58 - ~2452=9, 1212/2.1=8...(16) HA ILE 67 - HB2 ARG 66 OK 42 64 - 66 - ~6875=11, ~2051=11...(18) HA GLU 56 - HB3 LYS 58 OK 33 63 - 53 - 9560/3.7=12, 3.6/9538=9...(14) HD2 PRO 43 - HB3 LYS 58 OK 33 60 - 55 - 1198/3.0=6, ~1206=5...(22) HA GLU 56 - HG13 ILE 77 OK 17 100 - 17 - 8507/2.1=2, 2429/3.0=2...(8) HA ILE 67 - HG13 ILE 77 OK 16 90 - 17 - 8507/2.1=3, 2429/3.0=2...(6) HA PRO 43 - HB3 LYS 58 OK 15 47 - 33 - ~1230=4, 1240/3.0=3...(15) HA ILE 67 - HB3 LYS 58 OK 14 51 - 28 - 9560/3.7=7, 2092/3.0=3...(10) HA VAL 76 - HB2 ARG 66 OK 14 65 - 20 - 3.6/7098=3, 9726/3.4=2...(7) HB3 TRP 60 - HB3 LYS 58 OK 11 36 - 31 - 4.3/9618=8, 3.9/10778=6...(9) HD2 PRO 43 - HB2 ARG 66 poor 10 74 - 13 - 9726/3.4=2, 9727/3.4=2 HA THR 74 - HB2 ARG 66 poor 8 78 - 10 - 9726/3.4=1, 9907/2457=1 HB3 TRP 60 - HB2 ARG 66 poor 8 46 - 17 - 4.3/9618=4, 6880/4.7=3...(6) HA THR 74 - HB3 LYS 58 lone 6 63 - 9 - 9560/3.7=2, 9907/2457=1 HA VAL 76 - HB3 LYS 58 poor 6 52 - 11 - 3.6/7098=2, 9560/3.7=2 HB3 TRP 60 - HG13 ILE 77 lone 5 68 - 7 - HA PRO 43 - HB2 ARG 66 lone 4 59 - 7 - 3.6/6534=1 Peak 11129 from cnoeabs.peaks (6.88, 3.86, 49.50 ppm; 4.29 A): 2 out of 5 assignments used, quality = 0.59: HH2 TRP 80 + HD3 PRO 43 OK 54 100 - 54 - 9247/1.8=19, 2.4/9248=13...(8) H TRP 60 + HD3 PRO 43 OK 10 100 - 10 - 9247/1.8=3, 5.5/9248=2...(5) HZ PHE 104 - HD3 PRO 43 lone 4 91 - 4 - 9247/1.8=2 H ASP 65 - HD3 PRO 43 lone 4 100 - 4 - 9247/1.8=1 QD PHE 41 - HD3 PRO 43 lone 3 90 - 4 - 9247/1.8=1 Peak 11130 from cnoeabs.peaks (6.83, 3.53, 49.50 ppm; 5.18 A): 2 out of 6 assignments used, quality = 0.79: HZ2 TRP 80 + HD2 PRO 43 OK 64 90 - 71 - 8563/1.8=28, ~11129=24...(11) HD1 TRP 42 + HD2 PRO 43 OK 42 100 - 42 - 10713=17, 4.5/10411=11...(6) HZ PHE 41 - HD2 PRO 43 lone 7 100 - 7 - 8563/1.8=3, 10782/4.6=3 HZ PHE 104 - HD2 PRO 43 lone 5 81 - 6 - 8563/1.8=2 HD21 ASN 71 - HD2 PRO 43 lone 4 84 - 5 - 8563/1.8=2 HD21 ASN 87 - HD2 PRO 43 lone 4 99 - 3 - 8563/1.8=1 Peak 11131 from cnoeabs.peaks (3.77, 1.35, 26.27 ppm; 5.55 A): 3 out of 8 assignments used, quality = 0.98: HB2 PHE 79 + HG LEU 83 OK 81 90 - 91 - ~10839=20, ~10835=18...(21) HA TRP 80 + HG LEU 83 OK 78 100 - 78 - 9998=24, 10004/2.1=23...(11) HA LYS 84 + HG LEU 83 OK 50 61 - 81 - 2.9/10592=14, ~10590=12...(25) HB3 TRP 16 - HG LEU 83 OK 32 99 - 33 - 6.5/10295=9, 4.2/10592=5...(9) HA3 GLY 97 - HG LEU 83 OK 29 100 - 28 - 11132/3.0=4, 10576/2.1=3...(12) HD3 PRO 35 - HG LEU 83 OK 24 96 - 25 - 11132/3.0=3, 1.8/10541=3...(11) HA ARG 44 - HG LEU 83 OK 14 100 - 13 - 11132/3.0=2, 10576/2.1=1...(4) HB2 SER 34 - HG LEU 83 poor 9 81 - 11 - 4.9/10541=2, 11132/3.0=1 Peak 11132 from cnoeabs.peaks (3.77, 1.24, 40.25 ppm; 5.25 A): 3 out of 8 assignments used, quality = 0.98: HB2 PHE 79 + HB2 LEU 83 OK 79 90 - 89 - ~10839=15, ~10835=14...(25) HA TRP 80 + HB2 LEU 83 OK 78 100 - 78 - 9999=22, 10004/3.1=21...(9) HA LYS 84 + HB2 LEU 83 OK 48 61 - 78 - ~10558=12, ~7449=9...(29) HA3 GLY 97 - HB2 LEU 83 OK 28 100 - 28 - 1.8/10546=3, 11131/3.0=3...(14) HD3 PRO 35 - HB2 LEU 83 OK 25 96 - 26 - 1.8/10546=3, 11131/3.0=2...(13) HB3 TRP 16 - HB2 LEU 83 OK 22 99 - 22 - 10580/3.1=4, 10576/3.1=4...(7) HA ARG 44 - HB2 LEU 83 OK 13 100 - 13 - 11131/3.0=1, 10576/3.1=1...(4) HB2 SER 34 - HB2 LEU 83 poor 9 81 - 11 - 4.9/10546=2 Peak 11136 from cnoeabs.peaks (3.65, 2.18, 33.17 ppm; 5.78 A): 4 out of 18 assignments used, quality = 0.96: HB3 SER 34 + HG3 GLN 27 OK 80 100 - 81 - 9115/4.9=18, 8557/1.8=16...(18) HD3 PRO 100 + HG3 GLN 27 OK 48 90 - 53 - 10177/3.5=17...(23) HB2 SER 9 + HG3 GLN 27 OK 42 100 - 42 - 10939/3.5=13, 4.0/742=6...(10) HB3 SER 9 + HG3 GLN 27 OK 42 100 - 42 - 10939/3.5=13, 4.0/742=6...(11) HA GLU 63 - HG3 GLN 27 OK 40 84 - 48 - 9008/1.8=6, 11135/3.5=5...(20) HD3 PRO 100 - HB VAL 102 OK 34 88 - 39 - 4.8/9007=13...(9) HB3 SER 34 - HB VAL 102 OK 23 99 - 23 - 4.0/9119=3, 10350/8195=3...(9) HA2 GLY 30 - HB VAL 102 OK 17 66 - 26 - ~8204=4, 9089/2.1=4...(8) HB3 SER 9 - HB VAL 102 OK 13 99 - 13 - 4.0/742=2 HB2 SER 9 - HB VAL 102 OK 13 99 - 13 - 4.0/742=2 HA GLU 63 - HB VAL 102 OK 12 82 - 15 - 3.6/6833=2, 9663/2.1=2 HB3 PHE 79 - HG3 GLN 27 OK 12 93 - 13 - 4.4/10506=2, 9008/1.8=2...(4) HA2 GLY 97 - HG3 GLN 27 lone 8 94 - 9 - 3.0/7236=1, 9008/1.8=1 HB3 PHE 79 - HB VAL 102 lone 7 91 - 8 - 4.4/10506=2, ~10711=1 HA2 GLY 97 - HB VAL 102 lone 5 92 - 5 - 3.0/7236=1 HA2 GLY 30 - HG3 GLN 27 lone 5 68 - 7 - 8199/8195=1, 8199/8198=1 HA LEU 83 - HG3 GLN 27 lone 3 59 - 5 - HA LEU 83 - HB VAL 102 lone 2 58 - 4 - Peak 11138 from cnoeabs.peaks (2.63, 7.25, 130.98 ppm; 6.00 A): 3 out of 6 assignments used, quality = 0.95: HB3 PHE 10 + QE PHE 10 OK 79 79 - 100 - 4.4=100 HB3 GLN 81 + QE PHE 10 OK 59 100 - 60 - 3.0/10650=8, ~10636=7...(20) HB3 ASP 65 + QE PHE 10 OK 46 89 - 52 - ~10466=11, ~10728=11...(14) HG3 GLN 72 - QE PHE 10 OK 36 100 - 36 - 2319/2.2=6, ~2310=4...(14) HB2 PHE 40 - QE PHE 10 OK 30 74 - 41 - ~10284=9, ~10284=8...(10) HE2 LYS 13 - QE PHE 10 lone 6 64 - 9 - 3.9/10879=2, 3.9/10879=2 Peak 11139 from cnoeabs.peaks (2.96, 7.25, 130.98 ppm; 6.00 A): 4 out of 11 assignments used, quality = 0.77: HE2 LYS 52 + QE PHE 10 OK 61 93 - 66 - ~5509=9, ~5509=8...(18) HB2 TRP 60 + QE PHE 10 OK 25 100 - 26 - 6.4/5656=4, 6.5/5661=3...(10) HE3 LYS 31 + QE PHE 10 OK 11 88 - 12 - 3.0/9571=1, 3.0/9571=1 HE2 LYS 31 + QE PHE 10 OK 11 88 - 12 - 3.0/9571=1, 3.0/9571=1 HB3 ASP 82 - QE PHE 10 lone 8 87 - 9 - 1.8/10379=2, ~5510=1...(4) HB3 PHE 104 - QE PHE 10 lone 7 79 - 8 - HB2 PHE 104 - QE PHE 10 lone 6 76 - 8 - HB2 ASN 71 - QE PHE 10 lone 4 93 - 4 - HD3 ARG 44 - QE PHE 10 lone 3 99 - 3 - HD2 ARG 44 - QE PHE 10 lone 3 99 - 3 - HB3 HIS 111 - QE PHE 10 lone 2 95 - 2 - Peak 11140 from cnoeabs.peaks (3.64, 7.25, 130.98 ppm; 5.63 A): 3 out of 8 assignments used, quality = 0.94: HB2 SER 9 + QE PHE 10 OK 69 98 - 70 - 4.3/8726=17, 8700=12...(11) HB3 SER 9 + QE PHE 10 OK 68 98 - 70 - 4.3/8726=17, 1.8/8700=12...(11) HD3 PRO 100 + QE PHE 10 OK 40 97 - 42 - 3.8/3785=6, 4.8/3792=6...(18) HB3 PHE 79 - QE PHE 10 OK 23 77 - 30 - 11094/2.2=6, ~11098=6...(9) HB3 SER 34 - QE PHE 10 OK 11 95 - 12 - 8557/10929=2...(4) HA2 GLY 97 - QE PHE 10 poor 9 79 - 11 - 3.6/10142=4, 3.0/10141=3 HA2 GLY 30 - QE PHE 10 lone 6 84 - 8 - ~10283=3, 10876/2.2=1 HA GLU 63 - QE PHE 10 lone 6 64 - 10 - 10876/2.2=1 Peak 11141 from cnoeabs.peaks (2.02, 2.94, 40.59 ppm; 6.00 A): 2 out of 21 assignments used, quality = 0.94: QE MET 92 + HB3 PHE 104 OK 76 96 - 80 - 11020/2.5=29...(6) QE MET 92 + HB2 PHE 104 OK 76 96 - 80 - 11020/2.5=29...(6) HB3 PRO 100 - HB3 PHE 104 OK 15 82 - 19 - ~10177=11, 2819/4.4=2 HB3 PRO 100 - HB2 PHE 104 OK 15 82 - 19 - ~10177=11, 2819/4.4=2 QE MET 92 - HB3 ASP 82 lone 6 87 - 7 - 11020/5718=1, 11026=1 HB VAL 6 - HB3 PHE 104 lone 5 81 - 7 - HB VAL 6 - HB2 PHE 104 lone 5 80 - 7 - HB2 GLN 72 - HB3 ASP 82 lone 4 68 - 6 - 4.0/6992=3 HB VAL 6 - HB3 ASP 82 lone 4 71 - 5 - 57/4.0=1 HB2 TYR 39 - HB3 ASP 82 lone 3 89 - 4 - ~10384=1 HB2 GLN 72 - HB3 PHE 104 lone 3 77 - 4 - 4.0/6992=2 HB2 GLN 72 - HB2 PHE 104 lone 3 77 - 4 - 4.0/6992=2 HB3 PRO 100 - HB3 ASP 82 lone 3 73 - 4 - HB ILE 90 - HB3 PHE 104 lone 3 68 - 4 - ~8179=1, ~8180=1 HB ILE 90 - HB2 PHE 104 lone 3 67 - 4 - ~8179=1, ~8180=1 HG3 GLN 50 - HB3 PHE 104 lone 3 88 - 3 - HG3 GLN 50 - HB2 PHE 104 lone 3 88 - 3 - HB2 TYR 39 - HB3 PHE 104 lone 2 97 - 2 - HB2 TYR 39 - HB2 PHE 104 lone 2 97 - 2 - HG3 GLN 50 - HB3 ASP 82 lone 2 79 - 3 - HB ILE 90 - HB3 ASP 82 lone 2 59 - 3 - Peak 11142 from cnoeabs.peaks (0.92, 7.17, 131.44 ppm; 6.00 A): 7 out of 8 assignments used, quality = 0.94: QG2 VAL 103 + QD PHE 104 OK 65 81 - 81 - 3.2/10729=34...(17) QG1 VAL 14 + QD PHE 104 OK 42 76 - 55 - 2.1/8818=18, 11227=13...(11) HG3 LYS 52 + QD PHE 104 OK 33 87 - 38 - 11119/3.8=5, 10244/3.7=4...(14) QG1 VAL 76 + QD PHE 104 OK 32 86 - 38 - 9918/3.8=13, 10507/2.2=8...(9) HG13 ILE 28 + QD PHE 104 OK 17 65 - 26 - 9044/3.7=11, ~10509=3...(6) HB2 LEU 15 + QD PHE 104 OK 14 59 - 23 - 4.6/11202=7, 11192/4.5=5...(7) QG2 ILE 67 + QD PHE 104 OK 13 87 - 15 - 11119/3.8=3, 10244/3.7=3 QG1 VAL 69 - QD PHE 104 poor 10 76 - 13 - 10862/3.8=3, 10243/4.5=2...(4) Peak 11143 from cnoeabs.peaks (4.95, 3.81, 64.55 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.70: HA LEU 15 + HB2 SER 105 OK 45 100 - 45 - 4.0/10251=13...(11) HA LEU 15 + HB3 SER 105 OK 45 100 - 45 - 4.0/10251=13...(11) HA SER 34 - HB2 SER 105 lone 6 93 - 7 - 10249/3.9=2, 405/10251=2 HA SER 34 - HB3 SER 105 lone 6 93 - 7 - 10249/3.9=2, 405/10251=2 Peak 11144 from cnoeabs.peaks (3.82, 0.84, 25.81 ppm; 6.00 A): 5 out of 18 assignments used, quality = 1.00: HB3 SER 105 + HG LEU 15 OK 84 100 - 85 - 10251/2.1=22, ~10251=21...(14) HB2 SER 105 + HG LEU 15 OK 84 100 - 85 - 10251/2.1=22, ~10251=21...(14) HA LYS 84 + HG LEU 15 OK 50 98 - 51 - 8830/2.1=7, 8099/2.1=4...(23) HA LYS 84 + QD1 LEU 17 OK 49 97 - 50 - 10711/2.1=5, 3.0/3229=3...(27) HA ALA 73 + QD1 LEU 17 OK 48 99 - 48 - 3.0/481=5, 2326/3.1=5...(17) HA LYS 98 - HG LEU 15 OK 26 100 - 26 - 8830/2.1=3, 2691/2.1=2...(11) HA ALA 73 - HG LEU 15 OK 26 100 - 26 - 8830/2.1=3, 9905/3.0=3...(9) HB3 SER 105 - QD1 LEU 17 OK 19 99 - 19 - 3.9/11189=2, 11143/389=2...(8) HB2 SER 105 - QD1 LEU 17 OK 19 99 - 19 - 3.9/11189=2, 11143/389=2...(8) HB3 TRP 16 - HG LEU 15 OK 18 59 - 30 - ~8833=5, ~8832=5...(9) HA LYS 98 - QD1 LEU 17 OK 16 99 - 17 - 3.6/10300=2, 2692/2.1=2...(5) HB3 TRP 16 - QD1 LEU 17 OK 16 58 - 28 - 4.3/474=12, 4.0/6161=4...(7) HB2 PHE 79 - HG LEU 15 OK 13 81 - 16 - 2509/5.0=4, 8830/2.1=2...(5) HB2 PHE 79 - QD1 LEU 17 OK 12 80 - 16 - 8517/4.8=4, ~10899=2...(5) HB3 SER 107 - QD1 LEU 17 lone 5 74 - 7 - HA3 GLY 32 - QD1 LEU 17 lone 4 94 - 4 - HA3 GLY 32 - HG LEU 15 lone 3 95 - 4 - HB3 SER 107 - HG LEU 15 lone 3 75 - 4 - Peak 11145 from cnoeabs.peaks (7.00, 1.38, 26.78 ppm; 5.30 A): 4 out of 14 assignments used, quality = 0.78: QE PHE 41 + HG LEU 17 OK 57 81 - 71 - 2.2/466=12, 11146/2.1=11...(18) HE21 GLN 81 + HG LEU 17 OK 30 77 - 39 - 11146/2.1=8, 1.7/10299=6...(12) H ALA 57 + HG LEU 17 OK 16 95 - 16 - 6737/3.0=4, 11146/2.1=3...(5) H LYS 58 + HG LEU 17 OK 13 96 - 14 - 6752=2, 11146/2.1=2...(5) H ILE 61 - HG LEU 17 poor 10 88 - 11 - 5.0/11250=2, 11146/2.1=1 HE21 GLN 72 - HG LEU 17 poor 6 61 - 10 - ~9886=2, ~9870=2...(4) HD2 HIS 7 - HG LEU 17 lone 3 59 - 5 - 8683/2.1=2, 8683/2.1=2 HE21 GLN 72 - HG13 ILE 11 poor 3 24 - 11 - ~9870=3, 9885/2.1=2, 9869/3.2=2 H LYS 58 - HG13 ILE 11 lone 3 44 - 6 - 6751/2.9=1 H ALA 57 - HG13 ILE 11 lone 2 43 - 6 - QE PHE 41 - HG13 ILE 11 lone 2 33 - 6 - HE21 GLN 81 - HG13 ILE 11 lone 2 31 - 6 - H ILE 61 - HG13 ILE 11 lone 1 38 - 3 - HD2 HIS 7 - HG13 ILE 11 lone 1 23 - 2 - Peak 11146 from cnoeabs.peaks (7.00, 0.84, 25.77 ppm; 4.09 A): 5 out of 10 assignments used, quality = 0.79: QE PHE 41 + HG LEU 15 OK 39 67 - 58 - ~8821=11, ~8824=11...(13) QE PHE 41 + QD1 LEU 17 OK 37 68 - 55 - 11145/2.1=8, 2.2/474=7...(16) HE21 GLN 81 + QD1 LEU 17 OK 25 88 - 29 - 11145/2.1=4, 1.7/10978=3...(13) H LYS 58 + HG LEU 15 OK 19 99 - 19 - 9545/2.1=10, ~9546=5 H ILE 61 + HG LEU 15 OK 12 76 - 16 - 6804/2.1=6, ~1905=4, 5.0/393=2 H ALA 57 - QD1 LEU 17 lone 8 87 - 10 - 11145/2.1=2, 6737/3.1=2...(4) H LYS 58 - QD1 LEU 17 lone 6 99 - 6 - 11145/2.1=2 H ILE 61 - QD1 LEU 17 lone 5 77 - 6 - 11145/2.1=1 H ALA 57 - HG LEU 15 lone 3 86 - 4 - HE21 GLN 81 - HG LEU 15 lone 2 87 - 3 - Peak 11147 from cnoeabs.peaks (6.87, 0.84, 22.53 ppm; 4.16 A): 4 out of 10 assignments used, quality = 0.77: QD PHE 41 + QD2 LEU 17 OK 46 81 - 57 - 9228/4.0=7, 2.2/10407=7...(18) HZ PHE 104 + QG2 VAL 102 OK 38 77 - 50 - 10925/2.1=16, ~8585=6...(12) HZ PHE 104 + QD2 LEU 17 OK 22 96 - 23 - 2.2/8844=3, 11118=3...(10) H ASP 65 + QD2 LEU 17 OK 13 99 - 13 - 4.6/10301=2, 3.6/486=2...(4) HH2 TRP 80 - QG2 VAL 102 poor 9 84 - 11 - 2.4/10829=2, ~10828=2 H TRP 60 - QD2 LEU 17 lone 8 100 - 8 - HH2 TRP 80 - QD2 LEU 17 lone 8 100 - 8 - 2.4/10829=1 QD PHE 41 - QG2 VAL 102 poor 6 61 - 10 - ~9007=2, 2.5/10712=1...(4) H TRP 60 - QG2 VAL 102 lone 5 83 - 7 - H ASP 65 - QG2 VAL 102 lone 5 82 - 6 - 4.6/10301=1 Peak 11148 from cnoeabs.peaks (0.82, 0.31, 20.01 ppm; 3.92 A): 13 out of 18 assignments used, quality = 0.94: QG2 ILE 28 + QG1 VAL 21 OK 40 61 - 65 - 8141=16, 11149/2.1=11...(18) QG2 VAL 25 + QG1 VAL 21 OK 26 82 - 31 - 2.1/8947=6, 11149/2.1=4...(9) HG2 LYS 52 + QG1 VAL 21 OK 23 82 - 28 - 2.9/8119=5, 11149/2.1=4...(6) QD1 LEU 17 + QG1 VAL 21 OK 22 96 - 23 - 2.1/10211=5, 4.8/10862=3...(7) QD2 LEU 17 + QG1 VAL 21 OK 21 88 - 24 - 10211=6, 4.8/10862=3...(7) QD2 LEU 36 + QG1 VAL 21 OK 17 77 - 22 - 4.7/8880=4, 8248=3...(6) QG2 ILE 90 + QG1 VAL 21 OK 15 59 - 26 - 8141=5, ~10933=3...(8) QG2 VAL 102 + QG1 VAL 21 OK 15 93 - 16 - 10211=4, 11149/2.1=2 QG2 ILE 11 + QG1 VAL 21 OK 15 75 - 20 - 8762/2.1=4, ~8761=3...(7) QG2 ILE 23 + QG1 VAL 21 OK 15 95 - 16 - 8141=4, 11149/2.1=3...(4) HG LEU 15 + QG1 VAL 21 OK 14 91 - 15 - 11190/4.3=4, 10309/3.2=3...(5) QD1 LEU 51 + QG1 VAL 21 OK 12 63 - 18 - 2.1/8119=4, ~8120=3...(5) QD1 LEU 12 + QG1 VAL 21 OK 11 84 - 14 - 2.1/8072=4, 8071=1, 11149/2.1=1 QD1 LEU 109 - QG1 VAL 21 lone 6 91 - 6 - 3.1/8868=1 QD1 ILE 67 - QG1 VAL 21 lone 6 93 - 6 - HB2 LYS 84 - QG1 VAL 21 lone 6 94 - 6 - 4.0/8876=1 QG2 VAL 6 - QG1 VAL 21 lone 4 94 - 4 - QG1 VAL 6 - QG1 VAL 21 lone 4 88 - 4 - Peak 11149 from cnoeabs.peaks (0.81, 0.70, 22.15 ppm; 2.71 A): 3 out of 18 assignments used, quality = 0.47: QG2 ILE 28 + QG2 VAL 21 OK 31 75 - 42 - 8141/2.1=7, 2.1/757=6...(15) HG2 LYS 52 + QG2 VAL 21 OK 12 92 - 13 - 1.8/8121=3, 2.9/8120=3...(6) QG2 VAL 25 + QG2 VAL 21 OK 12 70 - 17 - 2.1/8121=3, 4.0/8884=3...(7) QD1 LEU 17 - QG2 VAL 21 poor 9 88 - 10 - 4.8/10865=1, ~10211=1...(4) QG2 ILE 90 - QG2 VAL 21 poor 8 73 - 11 - 8141/2.1=2, 765=1, ~10933=1 QD2 LEU 17 - QG2 VAL 21 poor 8 77 - 11 - 10211/2.1=3, 4.8/10865=1 QD2 LEU 36 - QG2 VAL 21 lone 8 88 - 9 - 8248/2.1=2, 4.0/10988=1 QG2 ILE 11 - QG2 VAL 21 poor 7 61 - 12 - 8762=2, 2.1/8761=2...(4) QG2 ILE 23 - QG2 VAL 21 lone 7 99 - 7 - 8141/2.1=2 HG LEU 15 - QG2 VAL 21 lone 6 81 - 7 - 11190/4.3=2, 5.0/8881=1...(4) QG2 VAL 102 - QG2 VAL 21 lone 5 84 - 6 - 10211/2.1=2 QD1 LEU 12 - QG2 VAL 21 lone 4 71 - 5 - ~8072=1 QD1 ILE 67 - QG2 VAL 21 lone 3 98 - 3 - QG2 VAL 69 - QG2 VAL 21 lone 2 70 - 3 - HB2 LYS 84 - QG2 VAL 21 lone 2 85 - 2 - QG2 VAL 6 - QG2 VAL 21 lone 2 85 - 2 - QD1 LEU 109 - QG2 VAL 21 lone 1 81 - 2 - QG1 VAL 6 - QG2 VAL 21 lone 1 77 - 2 - Peak 11150 from cnoeabs.peaks (2.41, 0.13, 21.17 ppm; 4.64 A): 2 out of 9 assignments used, quality = 0.74: HB2 PHE 41 + QB ALA 22 OK 69 84 - 82 - 3.0/8132=30, 2.5/8135=27...(9) HG2 GLN 50 + QB ALA 22 OK 18 93 - 19 - 1.8/8129=7, 3.5/8890=5...(5) HG2 GLU 56 - QB ALA 22 lone 6 85 - 8 - 9517/8125=1 HG3 GLN 19 - QB ALA 22 lone 4 96 - 5 - 3.5/8135=1, 3.8/10310=1 HG2 GLN 19 - QB ALA 22 lone 4 96 - 4 - 3.5/8135=1, 3.8/10310=1 HE2 LYS 98 - QB ALA 22 lone 3 73 - 4 - HE3 LYS 98 - QB ALA 22 lone 3 68 - 4 - HG2 GLU 75 - QB ALA 22 lone 2 65 - 4 - HB3 ASN 20 - QB ALA 22 lone 2 63 - 3 - Peak 11151 from cnoeabs.peaks (6.98, 0.13, 21.17 ppm; 3.76 A): 2 out of 8 assignments used, quality = 0.70: QE PHE 41 + QB ALA 22 OK 63 99 - 64 - 2.2/8135=22...(9) H ILE 61 + QB ALA 22 OK 21 100 - 20 - 6804=5, 2.9/1905=3...(7) H ALA 57 - QB ALA 22 lone 7 100 - 7 - 6731/2.9=2 H LYS 58 - QB ALA 22 lone 4 71 - 5 - HE21 GLN 72 - QB ALA 22 lone 2 92 - 2 - HD2 HIS 7 - QB ALA 22 lone 2 91 - 2 - HZ3 TRP 48 - QB ALA 22 lone 2 61 - 3 - HD22 ASN 108 - QB ALA 22 lone 1 90 - 2 - Peak 11152 from cnoeabs.peaks (6.82, 0.13, 21.17 ppm; 4.25 A): 2 out of 5 assignments used, quality = 0.63: HZ PHE 41 + QB ALA 22 OK 57 96 - 59 - 2.2/11151=25...(8) HD1 TRP 42 + QB ALA 22 OK 13 99 - 13 - 5.9/9236=6, 4.5/600=5 HZ2 TRP 80 - QB ALA 22 lone 6 99 - 6 - 2.5/8135=1 HD21 ASN 71 - QB ALA 22 lone 6 98 - 6 - 4.4/8132=3 HD21 ASN 87 - QB ALA 22 lone 2 100 - 2 - Peak 11153 from cnoeabs.peaks (1.49, 0.75, 13.70 ppm; 2.75 A): 13 out of 28 assignments used, quality = 0.90: HB3 LEU 51 + QD1 ILE 23 OK 23 99 - 23 - 3.1/8144=4, 9399=2...(10) HB ILE 77 + QD1 ILE 23 OK 21 71 - 30 - 2.1/8936=9, 3.2/8546=5...(8) HB3 LYS 84 + QD1 ILE 23 OK 19 87 - 22 - 11180=3, 3.0/8919=2...(6) HD3 LYS 88 + QD1 ILE 23 OK 16 82 - 20 - 3460/2.1=1, 3.0/648=1...(5) HD2 LYS 88 + QD1 ILE 23 OK 16 82 - 20 - 3449/2.1=1, 3.0/648=1...(5) HB2 LEU 109 + QD1 ILE 11 OK 15 88 - 17 - 3008=3, 1.8/3016=2...(5) HB2 LEU 36 + QD1 ILE 23 OK 15 65 - 23 - 1.8/645=3, ~637=2...(6) HG LEU 12 + QD1 ILE 11 OK 15 62 - 24 - 2.1/8546=3, 3.0/10311=3...(10) QB ALA 73 + QD1 ILE 23 OK 15 75 - 19 - 8493=4, 2.1/8919=2...(6) HB3 LEU 51 + QD1 ILE 11 OK 14 93 - 15 - 3.1/8144=2, 9408/8935=2...(6) HG LEU 12 + QD1 ILE 23 OK 14 70 - 20 - 2.1/8546=3, ~8930=2...(7) HB2 LEU 109 + QD1 ILE 23 OK 13 95 - 13 - 3008=2, 1.8/3016=2...(4) QB ALA 73 + QD1 ILE 11 OK 12 68 - 18 - 8493=4, 8496/8935=2...(6) HD3 LYS 13 - QD1 ILE 11 lone 7 89 - 8 - HD2 LYS 13 - QD1 ILE 11 lone 7 89 - 8 - HB ILE 77 - QD1 ILE 11 poor 7 64 - 11 - 2.1/8936=3, 3.2/8546=2...(4) HB3 LYS 84 - QD1 ILE 11 lone 7 79 - 8 - 11180=1 HB2 LEU 36 - QD1 ILE 11 poor 6 58 - 11 - 1.8/645=1 HG3 LYS 58 - QD1 ILE 11 lone 4 73 - 6 - HG2 PRO 43 - QD1 ILE 11 lone 3 90 - 3 - HG2 PRO 43 - QD1 ILE 23 lone 2 97 - 3 - HD3 LYS 13 - QD1 ILE 23 lone 2 96 - 3 - HD2 LYS 13 - QD1 ILE 23 lone 2 96 - 3 - HG3 LYS 58 - QD1 ILE 23 lone 2 81 - 3 - HD3 LYS 88 - QD1 ILE 11 lone 2 74 - 3 - HD2 LYS 88 - QD1 ILE 11 lone 2 74 - 3 - QB ALA 45 - QD1 ILE 11 lone 2 76 - 2 - QB ALA 45 - QD1 ILE 23 lone 1 84 - 1 - Peak 11154 from cnoeabs.peaks (8.40, 0.80, 17.01 ppm; 4.11 A): 6 out of 15 assignments used, quality = 0.72: H ALA 73 + QG2 ILE 23 OK 31 96 - 32 - 3.0/8912=5, 8744/3.3=4...(11) H ASP 53 + QG2 ILE 23 OK 20 99 - 20 - 4.7/8140=4, 8744/3.3=3...(7) H TRP 48 + QG2 ILE 23 OK 17 94 - 18 - 8744/3.3=4, 4.0/8913=3...(4) H ASP 53 + QG2 ILE 28 OK 17 87 - 19 - 4.7/8140=3, 4.8/1543=3...(7) H ALA 73 + QG2 ILE 28 OK 14 84 - 17 - 3.0/8912=2, 10492=2...(5) H ALA 73 + QG2 ILE 90 OK 13 81 - 16 - 7028/2.1=3, 10492=2...(6) H ASP 53 - QG2 ILE 90 lone 8 84 - 9 - H TRP 48 - QG2 ILE 28 lone 8 81 - 9 - 3.6/8303=1 H ASP 18 - QG2 ILE 23 lone 6 100 - 6 - 8744/3.3=1 H ASP 18 - QG2 ILE 28 lone 5 90 - 6 - H VAL 103 - QG2 ILE 28 lone 5 76 - 7 - 7283/3.2=3, 3.5/760=1 H VAL 103 - QG2 ILE 23 lone 5 90 - 5 - H TRP 48 - QG2 ILE 90 lone 4 78 - 5 - H ASP 18 - QG2 ILE 90 lone 3 87 - 4 - H VAL 103 - QG2 ILE 90 lone 2 73 - 3 - Peak 11155 from cnoeabs.peaks (0.76, 1.98, 31.91 ppm; 3.71 A): 4 out of 44 assignments used, quality = 0.96: QG1 VAL 29 + HB3 GLN 27 OK 65 89 - 73 - 8197=13, 2.1/8193=12...(19) QG1 VAL 29 + HB2 GLN 27 OK 65 89 - 73 - 8197=13, 2.1/8193=12...(19) QG2 VAL 29 + HB3 GLN 27 OK 43 60 - 71 - 8193=12, 9074/4.5=11...(18) QG2 VAL 29 + HB2 GLN 27 OK 42 59 - 71 - 8193=11, 9074/4.5=11...(18) QD2 LEU 36 - HB3 GLN 27 OK 37 58 - 64 - 2.1/8253=9, 9147/4.5=7...(24) QD2 LEU 36 - HB2 GLN 27 OK 37 58 - 64 - 2.1/8253=9, 9147/4.5=7...(24) QG2 ILE 28 - HB3 GLN 27 OK 23 71 - 33 - ~9032=7, 4.0/6353=6...(11) QD1 ILE 11 - HB2 LYS 31 OK 23 99 - 23 - 9095/3.0=4, 2.1/838=2...(9) QG2 ILE 28 - HB2 GLN 27 OK 23 71 - 33 - ~9032=7, 4.0/6353=6...(11) QD1 ILE 11 - HB3 GLN 27 OK 22 87 - 26 - 192/4.0=5, 8743/4.6=4...(6) QD1 ILE 11 - HB2 GLN 27 OK 22 87 - 26 - 192/4.0=5, 8743/4.6=4...(6) QG2 VAL 69 - HB3 GLN 27 OK 21 75 - 28 - 2.1/2190=3, 2184=3...(12) QG1 VAL 29 - HB2 LYS 31 OK 21 100 - 21 - 9085/4.6=10, 9095/3.0=4...(4) QG2 VAL 69 - HB2 GLN 27 OK 21 75 - 28 - 2.1/2190=3, 2184=3...(12) QD2 LEU 36 - HB2 LYS 31 OK 18 71 - 25 - 9095/3.0=4, 2.1/8253=3...(10) QG2 VAL 69 - HB2 LYS 31 OK 16 90 - 18 - 9095/3.0=3, 9813/3.0=2...(7) QG2 VAL 29 - HB2 LYS 31 OK 12 73 - 17 - 9084/4.6=8, 2.1/8197=3...(4) HG2 LYS 52 - HB2 LYS 31 OK 11 65 - 18 - 9095/3.0=3, 1536/5.2=1...(4) QG1 VAL 29 - HB3 PRO 100 OK 10 91 - 11 - 8197=2, 8191/3.0=1, 2.1/8193=1 QG2 ILE 28 - HB2 LYS 31 OK 10 85 - 12 - 10336/4.6=3, 9095/3.0=2 QG2 ILE 90 - HB2 LYS 31 poor 10 87 - 11 - 9095/3.0=2, 10336/4.6=1 QD1 ILE 23 - HB3 GLN 27 poor 9 89 - 10 - 8746/4.5=2, 192/4.0=2 QD1 ILE 23 - HB2 GLN 27 poor 9 89 - 10 - 8746/4.5=2, 192/4.0=2 QG2 ILE 90 - HB3 GLN 27 poor 8 72 - 11 - 759/4.6=1 QG2 ILE 90 - HB2 GLN 27 poor 8 72 - 11 - 759/4.6=1 HB3 LEU 55 - HB2 LYS 31 lone 7 98 - 7 - 9095/3.0=1 QG2 ILE 90 - HB3 PRO 100 lone 7 75 - 9 - HB3 LEU 55 - HB3 GLN 27 lone 7 85 - 8 - 1678/4.6=2 HB3 LEU 55 - HB2 GLN 27 lone 6 85 - 8 - 1678/4.6=2 QG2 VAL 29 - HB3 PRO 100 poor 6 62 - 10 - 2.1/8197=1, 8193=1 QG2 ILE 28 - HB3 PRO 100 lone 6 73 - 8 - QG2 VAL 69 - HB3 PRO 100 lone 6 78 - 7 - QD1 ILE 23 - HB2 LYS 31 lone 5 100 - 5 - QD1 ILE 11 - HB3 PRO 100 lone 5 90 - 5 - QD2 LEU 109 - HB3 GLN 27 lone 4 89 - 5 - QD2 LEU 109 - HB2 GLN 27 lone 4 89 - 5 - QD2 LEU 36 - HB3 PRO 100 lone 4 60 - 6 - HG2 LYS 52 - HB2 GLN 27 lone 3 52 - 6 - 6360/4.6=1 HG2 LYS 52 - HB3 GLN 27 lone 3 53 - 6 - 6360/4.6=1 QD2 LEU 109 - HB2 LYS 31 lone 2 100 - 2 - QD1 ILE 23 - HB3 PRO 100 lone 2 92 - 2 - QD2 LEU 109 - HB3 PRO 100 lone 1 92 - 1 - HB3 LEU 55 - HB3 PRO 100 lone 1 88 - 1 - HG2 LYS 52 - HB3 PRO 100 lone 1 55 - 1 - Peak 11156 from cnoeabs.peaks (0.71, 1.98, 31.91 ppm; 3.90 A): 3 out of 24 assignments used, quality = 0.95: QG2 VAL 29 + HB3 GLN 27 OK 72 87 - 83 - 9074/4.5=17, 8194/3.0=16...(19) QG2 VAL 29 + HB2 GLN 27 OK 71 86 - 83 - 9074/4.5=17, 8194/3.0=16...(19) QG1 VAL 29 + HB3 GLN 27 OK 36 51 - 70 - 2.1/8193=13, 8165/3.0=10...(18) QG1 VAL 29 - HB2 GLN 27 OK 36 51 - 70 - 2.1/8193=13, 8165/3.0=10...(18) QG2 VAL 29 - HB2 LYS 31 OK 22 99 - 22 - 9084/4.6=12, 8193=3...(4) QD1 ILE 28 - HB3 GLN 27 OK 19 58 - 33 - 6363/4.6=8, ~9040=7...(6) QD1 ILE 28 - HB2 GLN 27 OK 19 58 - 33 - 6363/4.6=8, ~9040=7...(6) QG2 VAL 29 - HB3 PRO 100 OK 12 89 - 13 - 8193=2, 2.1/8197=1...(5) QG2 VAL 21 - HB3 PRO 100 OK 11 81 - 13 - 11271/3.0=4, ~11272=4...(4) QG1 VAL 29 - HB2 LYS 31 poor 9 63 - 14 - 9085/4.6=7, 2.1/8193=3, 8197=3 QD1 ILE 28 - HB2 LYS 31 lone 5 71 - 7 - ~9095=1 QG1 VAL 29 - HB3 PRO 100 lone 5 53 - 10 - 2.1/8193=1, 8197=1, 8191/3.0=1 QG2 VAL 21 - HB3 GLN 27 lone 5 79 - 6 - 6363/4.6=3 QG2 VAL 21 - HB2 GLN 27 lone 5 78 - 6 - 6363/4.6=3 QD1 ILE 28 - HB3 PRO 100 lone 4 60 - 7 - QD1 ILE 23 - HB3 GLN 27 lone 4 48 - 8 - 8165/3.0=1, 8746/4.5=1 QD1 ILE 23 - HB2 GLN 27 lone 4 47 - 8 - 8165/3.0=1, 8746/4.5=1 QD2 LEU 109 - HB3 GLN 27 lone 2 48 - 4 - QD2 LEU 109 - HB2 GLN 27 lone 2 47 - 4 - QD1 ILE 23 - HB2 LYS 31 lone 2 59 - 3 - QG2 VAL 21 - HB2 LYS 31 lone 1 93 - 1 - QD2 LEU 109 - HB2 LYS 31 lone 1 59 - 1 - QD1 ILE 23 - HB3 PRO 100 lone 1 49 - 1 - QD2 LEU 109 - HB3 PRO 100 lone 1 49 - 1 - Peak 11157 from cnoeabs.peaks (3.85, 1.64, 31.96 ppm; 6.00 A): 2 out of 22 assignments used, quality = 0.99: HD3 PRO 43 + HB3 PRO 43 OK 98 98 - 100 - 3.0=100 HA3 GLY 32 + HB3 LYS 31 OK 59 69 - 86 - 6413/4.6=36, ~6403=31...(8) HD3 PRO 43 - HB3 LYS 31 OK 35 70 - 50 - 3.0/1228=5, 10949/3.6=4...(25) HA VAL 69 - HB3 PRO 43 OK 34 97 - 35 - 6530/3.7=8, 1249/2.3=6...(11) HA GLN 81 - HB3 PRO 43 OK 28 98 - 29 - 11173/2.3=6, 1249/2.3=5...(9) HB3 SER 107 - HB3 PRO 43 OK 21 100 - 21 - 1249/2.3=3, 1201/3.0=2...(11) HA VAL 69 - HB3 LYS 31 OK 16 69 - 23 - ~9095=3, 6413/4.6=3...(11) HA3 GLY 32 - HB3 PRO 43 OK 15 97 - 15 - 3.0/6405=3, 1249/2.3=2...(6) HA ALA 73 - HB3 PRO 43 OK 11 63 - 17 - ~8494=3, ~7022=3...(7) HA GLU 94 - HB3 PRO 43 poor 10 85 - 11 - 1249/2.3=2, 6530/3.7=2...(5) HB3 SER 4 - HB3 PRO 43 lone 7 95 - 8 - 1249/2.3=1, 1217/2.3=1 HA GLU 94 - HB3 LYS 31 lone 4 57 - 6 - HB3 SER 107 - HB3 LYS 31 lone 2 75 - 3 - HA GLN 81 - HB3 LYS 31 lone 2 70 - 3 - HA LYS 98 - HB3 PRO 43 lone 2 63 - 3 - HA ALA 73 - HB3 LYS 31 lone 2 40 - 4 - HB3 SER 4 - HB3 LYS 31 lone 2 66 - 3 - HB3 SER 105 - HB3 PRO 43 lone 1 65 - 2 - HB2 SER 105 - HB3 PRO 43 lone 1 63 - 2 - HB3 SER 105 - HB3 LYS 31 lone 1 42 - 3 - HA LYS 98 - HB3 LYS 31 lone 1 40 - 3 - HB2 SER 105 - HB3 LYS 31 lone 1 40 - 3 - Peak 11158 from cnoeabs.peaks (1.92, 0.58, 31.96 ppm; 6.00 A): 4 out of 12 assignments used, quality = 1.00: HG3 PRO 43 + HB2 PRO 43 OK 99 99 - 100 - 2.3=100 HB2 GLU 56 + HB2 PRO 43 OK 69 100 - 69 - 1199/3.0=9, 1207/3.0=8...(27) HB3 ARG 44 + HB2 PRO 43 OK 53 77 - 69 - 1269/3.7=21, ~9251=13...(22) HG3 GLU 56 + HB2 PRO 43 OK 51 93 - 55 - 1734/3.0=6, ~1199=6...(18) HB3 LEU 70 - HB2 PRO 43 OK 34 75 - 45 - 1207/3.0=5, 1199/3.0=5...(23) HG3 PRO 35 - HB2 PRO 43 OK 14 97 - 14 - 6528/3.7=4, 1207/3.0=1 HB2 GLU 110 - HB2 PRO 43 OK 10 87 - 12 - 1.8/10039=2 HB3 GLU 63 - HB2 PRO 43 lone 6 85 - 7 - HB3 GLU 101 - HB2 PRO 43 lone 5 79 - 6 - HB3 GLN 89 - HB2 PRO 43 lone 4 65 - 6 - 6528/3.7=1 HB2 GLU 54 - HB2 PRO 43 lone 4 59 - 6 - HG13 ILE 90 - HB2 PRO 43 lone 4 65 - 5 - Peak 11159 from cnoeabs.peaks (1.50, 0.58, 31.96 ppm; 6.00 A): 4 out of 15 assignments used, quality = 0.99: HG2 PRO 43 + HB2 PRO 43 OK 95 95 - 100 - 2.3=100 HG3 LYS 58 + HB2 PRO 43 OK 58 75 - 78 - 1246/2.3=8, 1241/3.0=7...(37) HB ILE 77 + HB2 PRO 43 OK 55 65 - 84 - 2.1/2444=11, 3.0/2452=11...(28) QB ALA 45 + HB2 PRO 43 OK 45 79 - 58 - ~9267=15, ~6542=8...(12) HD2 LYS 88 - HB2 PRO 43 OK 27 87 - 30 - 3.0/10075=6, 3.0/10074=4...(11) HD3 LYS 88 - HB2 PRO 43 OK 27 87 - 30 - 3.0/10075=6, 3.0/10074=4...(11) HD3 LYS 13 - HB2 PRO 43 OK 23 93 - 24 - 6527/3.7=2, 1206/3.0=2...(11) HD2 LYS 13 - HB2 PRO 43 OK 23 93 - 24 - 6527/3.7=2, 1206/3.0=2...(11) QB ALA 73 - HB2 PRO 43 OK 21 81 - 26 - 4.4/8497=4, 3.6/9908=4...(9) HB3 LEU 51 - HB2 PRO 43 OK 16 98 - 16 - 9403/9319=2, 1198/3.0=1...(6) HB2 LEU 109 - HB2 PRO 43 OK 16 92 - 16 - 6527/3.7=2, 1198/3.0=1...(6) HB3 LYS 84 - HB2 PRO 43 OK 14 91 - 15 - ~11179=2, 4.0/7449=2 HB2 LEU 36 - HB2 PRO 43 OK 11 59 - 19 - 6527/3.7=2, 1214/2.3=2...(8) HG LEU 109 - HB2 PRO 43 poor 7 61 - 12 - ~1246=1 HG LEU 12 - HB2 PRO 43 lone 4 75 - 5 - Peak 11160 from cnoeabs.peaks (1.72, 1.11, 26.59 ppm; 5.43 A): 4 out of 8 assignments used, quality = 0.97: HB3 ARG 66 + HG LEU 51 OK 68 99 - 69 - 3.0/1467=10, 2044/4.3=8...(34) HG12 ILE 23 + HG LEU 51 OK 66 100 - 66 - ~8324=8, 8324/2.1=8...(21) HG LEU 55 + HG LEU 51 OK 52 93 - 57 - 8324/2.1=7, 2.1/10429=7...(22) HB VAL 25 + HG LEU 51 OK 44 95 - 46 - ~10911=6, ~8948=5...(20) HB3 LEU 36 - HG LEU 51 OK 42 90 - 47 - 8324/2.1=7, 1.8/1469=4...(21) HB3 LYS 88 - HG LEU 51 poor 7 68 - 11 - HB2 GLN 96 - HG LEU 51 lone 5 100 - 5 - HB3 PRO 35 - HG LEU 51 lone 4 73 - 5 - Peak 11161 from cnoeabs.peaks (1.11, 1.74, 25.56 ppm; 4.50 A): 5 out of 22 assignments used, quality = 0.99: HG3 ARG 66 + HG LEU 55 OK 87 93 - 94 - 9712/2.1=19, ~9710=17...(48) HG LEU 51 + HG LEU 55 OK 48 100 - 48 - 2.1/8324=10, 10429/2.1=7...(19) HB2 LEU 51 + HG LEU 55 OK 47 99 - 48 - 3.1/8324=8, 3.0/11160=4...(21) QD1 LEU 36 + HG LEU 55 OK 46 63 - 73 - ~8248=11, 8250/2.1=9...(35) HG LEU 51 + HG12 ILE 23 OK 45 80 - 57 - 2.1/8324=10, ~8144=6...(18) HB2 LEU 51 - HG12 ILE 23 OK 41 77 - 52 - 3.1/8324=9, 3.0/11160=5...(20) HB VAL 14 - HG12 ILE 23 OK 36 77 - 47 - ~10852=11, ~10770=8...(13) HG3 ARG 66 - HG12 ILE 23 OK 25 69 - 36 - 1.8/2055=3, 2064=3...(19) QD1 LEU 36 - HG12 ILE 23 OK 23 44 - 53 - 2.1/1052=4, 3.1/1028=4...(30) HD3 LYS 98 - HG LEU 55 OK 20 100 - 20 - 9712/2.1=2, 9713/2.1=2...(4) HB VAL 14 - HG LEU 55 OK 17 99 - 17 - 2.1/10852=4, 4.0/1686=2...(7) HG2 LYS 13 - HG LEU 55 OK 13 65 - 20 - 5.0/1686=2, 9508/2.1=1...(5) HG3 LYS 13 - HG LEU 55 OK 13 65 - 20 - 5.0/1686=2, 9508/2.1=1...(5) HB2 LYS 98 - HG LEU 55 OK 13 70 - 19 - 9508/2.1=1, ~8505=1, 8349/2.1=1 HD3 LYS 98 - HG12 ILE 23 OK 11 80 - 14 - ~8142=2, ~8144=1...(4) HB2 LYS 98 - HG12 ILE 23 poor 8 48 - 16 - ~8142=2, 3.8/8902=2...(6) QG2 THR 8 - HG12 ILE 23 lone 4 56 - 8 - 8030/2.1=1, ~8687=1, ~8689=1 QG2 THR 8 - HG LEU 55 lone 4 79 - 5 - 8691/3.0=1 HG2 LYS 13 - HG12 ILE 23 lone 3 45 - 7 - 5.0/1686=1 HG3 LYS 13 - HG12 ILE 23 lone 3 45 - 7 - 5.0/1686=1 QG2 THR 5 - HG LEU 55 lone 1 91 - 2 - QG2 THR 5 - HG12 ILE 23 lone 1 67 - 1 - Peak 11162 from cnoeabs.peaks (3.67, 2.79, 42.68 ppm; 5.87 A): 4 out of 12 assignments used, quality = 0.93: HA LEU 55 + HD2 ARG 66 OK 62 70 - 89 - 3.9/9715=20, 3.9/9716=14...(34) HA GLU 63 + HD2 ARG 66 OK 55 100 - 56 - 1962/5.8=18, 1964/3.4=15...(12) HA GLN 96 + HD2 ARG 66 OK 45 90 - 51 - 2042/3.4=7, 3.0/9724=6...(17) HB3 SER 9 + HD2 ARG 66 OK 22 85 - 26 - 2042/3.4=3, 11163/2.8=2...(13) HB2 SER 9 - HD2 ARG 66 OK 21 82 - 26 - 2042/3.4=2, 4.3/6073=2...(13) HA LEU 83 - HD2 ARG 66 OK 19 98 - 19 - 2042/3.4=3, 11163/2.8=2...(5) HA GLN 50 - HD2 ARG 66 OK 17 85 - 19 - 2042/3.4=2, 11163/2.8=2...(6) HD2 PRO 35 - HD2 ARG 66 OK 15 90 - 17 - 6851/5.8=2, 2042/3.4=2...(7) HB3 PHE 79 - HD2 ARG 66 OK 15 100 - 15 - ~11097=2, 2042/3.4=2...(6) HA2 GLY 97 - HD2 ARG 66 OK 13 99 - 13 - ~10139=3, ~7233=3...(4) HB3 SER 38 - HD2 ARG 66 OK 12 82 - 14 - 2042/3.4=2, 6851/5.8=2...(6) HB3 SER 34 - HD2 ARG 66 lone 5 91 - 6 - Peak 11163 from cnoeabs.peaks (3.67, 1.13, 28.16 ppm; 5.33 A): 4 out of 24 assignments used, quality = 0.91: HA LEU 55 + HG3 ARG 66 OK 60 70 - 86 - 3.9/9712=19, 3.9/9713=13...(34) HA GLU 63 + HG3 ARG 66 OK 55 100 - 55 - 1962/4.6=20, 1964/2.9=15...(10) HA GLN 96 + HG3 ARG 66 OK 41 90 - 46 - 2042/2.9=7, ~10136=5...(16) HB3 SER 9 + HG3 ARG 66 OK 19 85 - 23 - 2042/2.9=2, 11162/2.8=2...(12) HB2 SER 9 - HG3 ARG 66 OK 18 82 - 22 - 2042/2.9=2, 11162/2.8=2...(12) HA LEU 83 - HG3 ARG 66 OK 17 98 - 17 - 2042/2.9=3, 6851/4.6=2...(5) HA GLN 50 - HG3 ARG 66 OK 16 85 - 18 - 3.6/6628=3, 2042/2.9=2...(5) HA2 GLY 97 - HG3 ARG 66 OK 15 99 - 15 - 3.6/7247=4, ~10139=3...(5) HB3 PHE 79 - HD3 LYS 98 OK 14 54 - 26 - ~2737=3, ~10701=3...(12) HB3 PHE 79 - HG3 ARG 66 OK 13 100 - 13 - 2042/2.9=2, ~11097=2...(5) HD2 PRO 35 - HG3 ARG 66 OK 13 90 - 14 - 6851/4.6=2, 2042/2.9=2...(4) HB3 SER 38 - HG3 ARG 66 OK 12 82 - 15 - 2042/2.9=2, 6851/4.6=2...(7) HA2 GLY 97 - HD3 LYS 98 poor 7 54 - 13 - 3.6/7247=6, ~10139=5 HA GLN 50 - HD3 LYS 98 poor 6 41 - 16 - 3.6/6626=5, ~6586=3...(5) HB3 SER 34 - HG3 ARG 66 lone 6 91 - 6 - HA GLN 96 - HD3 LYS 98 poor 5 44 - 11 - 7244/6.3=2, ~10135=2...(4) HA GLU 63 - HD3 LYS 98 lone 4 55 - 8 - 1962/2061=1 HA LEU 55 - HD3 LYS 98 poor 4 32 - 13 - 3.9/9712=2, 3.9/9713=2 HA LEU 83 - HD3 LYS 98 lone 3 51 - 6 - 3.6/10700=1 HB3 SER 38 - HD3 LYS 98 lone 2 39 - 6 - HB3 SER 9 - HD3 LYS 98 lone 2 41 - 6 - HB2 SER 9 - HD3 LYS 98 lone 2 39 - 6 - HD2 PRO 35 - HD3 LYS 98 lone 2 44 - 4 - 7244/6.3=1 HB3 SER 34 - HD3 LYS 98 lone 2 45 - 4 - Peak 11164 from cnoeabs.peaks (0.78, 1.13, 28.16 ppm; 4.28 A): 4 out of 24 assignments used, quality = 0.99: HB3 LEU 55 + HG3 ARG 66 OK 90 98 - 91 - 3.1/9712=16, ~9710=12...(54) QD2 LEU 36 + HG3 ARG 66 OK 74 99 - 75 - 11165/1.8=8, 1056/4.6=7...(37) HG2 LYS 52 + HG3 ARG 66 OK 58 98 - 59 - 9421/3.8=8, 11165/1.8=5...(29) QD1 ILE 67 + HG3 ARG 66 OK 50 92 - 55 - 11166/1.8=10, 8428=9...(21) QG2 ILE 28 - HG3 ARG 66 OK 42 100 - 42 - 11165/1.8=5, ~755=3...(19) QG2 VAL 69 - HG3 ARG 66 OK 42 100 - 42 - 8455/3.8=10, 9806/2.8=5...(15) QG2 ILE 23 - HG3 ARG 66 OK 29 90 - 32 - 11165/1.8=3, 3.2/2064=2...(15) QD1 ILE 23 - HG3 ARG 66 OK 28 82 - 34 - 2.1/2064=3, 11165/1.8=3...(15) HG2 LYS 52 - HD3 LYS 98 OK 23 52 - 44 - 1530/3.0=5, 1535/3.5=4...(20) QG2 VAL 69 - HD3 LYS 98 OK 18 55 - 32 - 11169/3.0=5, 10474=4...(9) QD1 ILE 11 - HG3 ARG 66 OK 16 96 - 17 - 11165/1.8=1, ~8053=1...(5) QG2 ILE 90 - HG3 ARG 66 OK 11 100 - 10 - 11165/1.8=1, 8420/3.8=1 HB3 LEU 55 - HD3 LYS 98 poor 9 52 - 17 - 3.1/9712=2, 3.1/9713=1 QD2 LEU 36 - HD3 LYS 98 poor 8 53 - 15 - 1055/3.5=1 QD1 ILE 67 - HD3 LYS 98 poor 7 46 - 16 - 8428=2, 11166/3.5=2...(4) QG2 ILE 23 - HD3 LYS 98 poor 6 44 - 15 - 8141/3.0=2, 8140/3.0=2...(4) QD1 ILE 23 - HD3 LYS 98 poor 6 39 - 14 - 8144/3.0=2, ~8142=1, 8919/4.9=1 QD1 ILE 11 - HD3 LYS 98 poor 6 50 - 11 - QD2 LEU 109 - HG3 ARG 66 lone 5 82 - 6 - QG2 ILE 28 - HD3 LYS 98 lone 4 55 - 7 - QG1 VAL 29 - HG3 ARG 66 lone 4 79 - 5 - QG2 ILE 90 - HD3 LYS 98 lone 2 55 - 3 - QD2 LEU 109 - HD3 LYS 98 lone 2 39 - 5 - QG1 VAL 29 - HD3 LYS 98 lone 2 37 - 5 - Peak 11165 from cnoeabs.peaks (0.78, 1.29, 28.16 ppm; 3.48 A): 4 out of 12 assignments used, quality = 0.97: HB3 LEU 55 + HG2 ARG 66 OK 78 98 - 80 - 3.1/9710=13, 3.1/9711=8...(50) QD2 LEU 36 + HG2 ARG 66 OK 57 99 - 58 - 1055/1.8=6, 1056/4.6=5...(34) QD1 ILE 67 + HG2 ARG 66 OK 40 92 - 43 - 11166=10, 8428/1.8=7...(14) HG2 LYS 52 + HG2 ARG 66 OK 39 98 - 40 - 9421/3.8=5, 1535/1.8=4...(17) QG2 ILE 28 - HG2 ARG 66 OK 33 100 - 33 - 2.1/755=3, 763=3...(12) QG2 VAL 69 - HG2 ARG 66 OK 28 100 - 28 - 8455/3.8=7, 10474/1.8=3...(9) QG2 ILE 23 - HG2 ARG 66 OK 20 90 - 22 - 3.2/2055=2, 623/2.9=2...(7) QD1 ILE 23 - HG2 ARG 66 OK 19 82 - 23 - 2.1/2055=2, 647/2.9=2...(8) QD1 ILE 11 - HG2 ARG 66 OK 11 96 - 11 - 2.9/8053=2 QG2 ILE 90 - HG2 ARG 66 lone 8 100 - 8 - QG1 VAL 29 - HG2 ARG 66 lone 3 79 - 4 - 4.0/6370=1 QD2 LEU 109 - HG2 ARG 66 lone 3 82 - 3 - Peak 11166 from cnoeabs.peaks (1.30, 0.80, 12.36 ppm; 3.06 A): 6 out of 8 assignments used, quality = 0.78: HG2 ARG 66 + QD1 ILE 67 OK 32 100 - 32 - 1.8/8428=6, 11165=4...(10) HG2 LYS 58 + QD1 ILE 67 OK 25 95 - 26 - 3.0/8431=3, 3.0/2137=2...(9) HG12 ILE 28 + QD1 ILE 67 OK 25 81 - 31 - 770=3, 1.8/778=3, ~779=2...(13) QB ALA 93 + QD1 ILE 67 OK 20 97 - 21 - 2.1/8439=7, ~8438=3...(8) HB2 LYS 13 + QD1 ILE 67 OK 17 99 - 17 - 4.0/8441=2, 3.0/8428=2...(6) HB ILE 61 + QD1 ILE 67 OK 13 85 - 16 - 2.1/9616=2, 3.2/8374=2 HG3 LYS 88 - QD1 ILE 67 poor 9 88 - 10 - 10076=2, 3.0/8431=1 HB3 LYS 98 - QD1 ILE 67 lone 7 98 - 7 - 1.8/8428=1 Peak 11167 from cnoeabs.peaks (0.85, 1.97, 31.29 ppm; 2.91 A): 5 out of 45 assignments used, quality = 0.89: QG1 VAL 69 + HB VAL 69 OK 61 61 - 100 - 2.1=100 QD1 LEU 51 + HB VAL 69 OK 40 100 - 40 - ~11169=7, 3.9/2175=3...(19) QD1 LEU 12 + HB VAL 69 OK 31 99 - 31 - ~9814=4, 2.1/8075=3...(12) QG2 ILE 11 + HB VAL 69 OK 22 100 - 22 - ~9800=3, 167/2.1=3...(6) QG2 ILE 11 + HB2 GLN 27 OK 14 80 - 18 - 168/4.0=5, 8735/4.6=3, 448/3.0=1 QG2 ILE 11 - HB3 GLN 27 OK 14 79 - 18 - 168/4.0=5, 8735/4.6=3, 448/3.0=1 QG2 VAL 102 - HB2 GLN 27 OK 12 74 - 17 - 2891/3.0=2, 2.1/737=2...(5) QG2 VAL 102 - HB3 GLN 27 OK 12 73 - 17 - 2891/3.0=2, 2.1/737=2...(5) HD2 LYS 98 - HB VAL 69 OK 11 98 - 11 - ~10474=2, ~11169=1, 10921/3.0=1 HB2 LYS 84 - HB VAL 69 OK 11 96 - 11 - ~8449=2, 11179/3.0=2...(4) QD2 LEU 17 - HB2 GLN 27 OK 10 77 - 14 - 483/3.0=3, 8845/4.0=2, ~475=1 QD2 LEU 17 - HB3 GLN 27 OK 10 76 - 14 - 483/3.0=3, 8845/4.0=2, ~475=1 QD1 LEU 12 - HB2 GLN 27 poor 9 78 - 11 - 225/4.0=1, 2.1/8075=1, 8077=1 QD1 LEU 12 - HB3 GLN 27 poor 9 78 - 11 - 225/4.0=1, 2.1/8075=1, 8077=1 QG1 VAL 103 - HB VAL 69 lone 8 95 - 9 - ~9814=2 QD1 LEU 17 - HB2 GLN 27 poor 8 71 - 11 - 475/3.0=2, ~483=1 QG2 VAL 25 - HB2 GLN 27 poor 8 79 - 10 - 2.1/11168=1, 225/4.0=1, ~11168=1 QG2 VAL 25 - HB3 GLN 27 poor 8 78 - 10 - 2.1/11168=1, 225/4.0=1, ~11168=1 QD1 LEU 17 - HB3 GLN 27 poor 8 70 - 11 - 475/3.0=2, ~483=1 QD1 LEU 51 - HB2 GLN 27 lone 8 80 - 10 - ~10327=1 QD1 LEU 51 - HB3 GLN 27 lone 8 79 - 10 - ~10327=1 QG1 VAL 69 - HB2 GLN 27 poor 7 42 - 16 - 2.1/2184=2, 2190=2...(5) QG1 VAL 69 - HB3 GLN 27 poor 7 42 - 16 - 2.1/2184=2, 2190=2...(5) HG LEU 15 - HB VAL 69 lone 6 98 - 6 - 2.1/10472=2, ~8451=1 QD2 LEU 17 - HB VAL 69 lone 6 99 - 6 - QG2 VAL 25 - HB VAL 69 lone 6 100 - 6 - QD1 LEU 109 - HB VAL 69 lone 6 98 - 6 - QD1 LEU 17 - HB VAL 69 lone 5 94 - 5 - QG2 VAL 102 - HB VAL 69 lone 4 96 - 4 - QG1 VAL 6 - HB VAL 69 lone 4 99 - 4 - QG1 VAL 6 - HB2 GLN 27 lone 3 77 - 4 - QG1 VAL 6 - HB3 GLN 27 lone 3 76 - 4 - QG2 VAL 6 - HB VAL 69 lone 3 96 - 3 - QG2 VAL 6 - HB2 GLN 27 lone 3 73 - 4 - QG2 VAL 6 - HB3 GLN 27 lone 3 72 - 4 - HD2 LYS 98 - HB2 GLN 27 lone 2 75 - 3 - HD2 LYS 98 - HB3 GLN 27 lone 2 74 - 3 - QD1 LEU 109 - HB2 GLN 27 lone 2 75 - 3 - QD1 LEU 109 - HB3 GLN 27 lone 2 74 - 3 - HG LEU 15 - HB2 GLN 27 lone 2 75 - 2 - HG LEU 15 - HB3 GLN 27 lone 2 74 - 2 - QG1 VAL 103 - HB2 GLN 27 lone 1 72 - 2 - QG1 VAL 103 - HB3 GLN 27 lone 1 71 - 2 - HB2 LYS 84 - HB2 GLN 27 lone 1 73 - 1 - HB2 LYS 84 - HB3 GLN 27 lone 1 72 - 1 - Peak 11168 from cnoeabs.peaks (1.00, 1.97, 31.29 ppm; 4.41 A): 9 out of 15 assignments used, quality = 0.83: QG2 THR 33 + HB2 GLN 27 OK 24 68 - 36 - 8227/4.0=15, 8556/4.6=13 QG2 THR 33 + HB3 GLN 27 OK 24 68 - 36 - 8227/4.0=15, 8556/4.6=13 QG2 THR 33 + HB VAL 69 OK 23 92 - 25 - 11214/4.4=7, ~9799=6...(6) QG1 VAL 25 + HB2 GLN 27 OK 18 66 - 28 - 8974/4.0=6, 8952=4...(7) QG1 VAL 25 + HB3 GLN 27 OK 18 65 - 27 - 8974/4.0=6, 8952=4...(7) QG2 THR 37 + HB VAL 69 OK 14 100 - 14 - 9192=2, 10427/2175=1...(5) QG2 THR 37 + HB2 GLN 27 OK 13 80 - 16 - 8999/4.0=3, 9192=3...(4) QG2 THR 37 + HB3 GLN 27 OK 13 80 - 16 - 8999/4.0=3, 9192=3...(4) QG1 VAL 25 + HB VAL 69 OK 11 90 - 13 - 8952=2 HB3 GLN 50 - HB VAL 69 lone 6 71 - 9 - 4.6/2176=5, 1420/4.0=1 HB3 GLN 50 - HB2 GLN 27 poor 5 50 - 11 - 8999/4.0=2 HB3 GLN 50 - HB3 GLN 27 poor 5 50 - 11 - 8999/4.0=2 QG2 THR 74 - HB VAL 69 lone 2 68 - 3 - QG2 THR 74 - HB2 GLN 27 lone 2 47 - 4 - 6362/4.6=1 QG2 THR 74 - HB3 GLN 27 lone 2 47 - 4 - 6362/4.6=1 Peak 11169 from cnoeabs.peaks (0.49, 0.78, 22.09 ppm; 2.75 A): 3 out of 5 assignments used, quality = 0.66: QD2 LEU 51 + QG2 VAL 69 OK 47 99 - 48 - 9401=10, 9410/8577=7...(16) HB2 LYS 52 + QG2 VAL 69 OK 26 97 - 27 - 8332/8577=4, ~11217=3...(10) HG3 LYS 98 + QG2 VAL 69 OK 12 98 - 12 - 3.0/10474=2, 3.0/2186=1 QG2 VAL 14 - QG2 VAL 69 lone 8 96 - 8 - HG12 ILE 77 - QG2 VAL 69 lone 6 98 - 7 - 2.1/8512=1 Peak 11172 from cnoeabs.peaks (3.45, 7.30, 119.89 ppm; 4.82 A): 5 out of 6 assignments used, quality = 0.95: HB3 TRP 80 + HE3 TRP 80 OK 90 90 - 100 - 4.2=100 HA GLN 49 + HE3 TRP 80 OK 22 100 - 22 - 5.5/11240=9, 3.0/9352=3...(7) HA ALA 95 + HE3 TRP 80 OK 18 89 - 20 - 2.1/10130=5, 8521=5...(5) HA LEU 51 + HE3 TRP 80 OK 11 94 - 12 - 2532/4.2=2, 2522/4.7=2 HA ARG 66 + HE3 TRP 80 OK 11 100 - 11 - 2532/4.2=2, 2522/4.7=2...(4) HB2 SER 38 - HE3 TRP 80 lone 3 65 - 5 - 7165/5.9=1, 2522/4.7=1 Peak 11173 from cnoeabs.peaks (1.51, 3.86, 57.93 ppm; 4.21 A): 5 out of 11 assignments used, quality = 0.59: QB ALA 73 + HA GLN 81 OK 19 96 - 20 - 2.9/7022=7, ~7031=3...(6) HD3 LYS 13 + HA GLN 81 OK 18 73 - 24 - 3.0/10653=4, 3.0/10654=3...(12) HD2 LYS 13 + HA GLN 81 OK 18 73 - 24 - 3.0/10653=4, 3.0/10654=3...(12) HB3 LYS 84 + HA GLN 81 OK 14 99 - 14 - 11178=5, 1.8/11174=4...(4) HG2 PRO 43 + HA GLN 81 OK 13 77 - 17 - 2.3/1201=3, 1.8/1249=3...(9) HG LEU 12 - HA GLN 81 lone 9 94 - 9 - 2.1/11174=3, ~8776=2 HB3 LEU 51 - HA GLN 81 lone 4 84 - 5 - 3.1/11174=1, ~10625=1 HG LEU 109 - HA GLN 81 lone 3 85 - 3 - 2.1/11174=1 HB2 LEU 109 - HA GLN 81 lone 2 71 - 3 - 3.1/11174=1 HD2 LYS 88 - HA GLN 81 lone 2 99 - 2 - HD3 LYS 88 - HA GLN 81 lone 2 99 - 2 - Peak 11174 from cnoeabs.peaks (0.85, 3.86, 57.93 ppm; 4.71 A): 6 out of 14 assignments used, quality = 0.67: QD1 LEU 17 + HA GLN 81 OK 22 99 - 22 - 11146/5.9=3, 3.1/10655=3...(10) QD2 LEU 17 + HA GLN 81 OK 22 100 - 22 - 3.1/10655=3, 10978/5.9=3...(9) HB2 LYS 84 + HA GLN 81 OK 18 99 - 18 - 1.8/11173=6, 11179=5...(5) QD1 LEU 12 + HA GLN 81 OK 15 100 - 15 - 2.1/11173=4, ~8776=2 QG1 VAL 103 + HA GLN 81 OK 12 85 - 14 - ~10610=2, 10832/3.0=1...(5) QG2 ILE 11 + HA GLN 81 OK 12 100 - 12 - 11205/3.0=1 QG2 VAL 102 - HA GLN 81 lone 9 100 - 9 - 2889/6987=1 QD1 LEU 51 - HA GLN 81 lone 7 99 - 7 - 3.1/11173=1 QD1 LEU 109 - HA GLN 81 lone 7 100 - 7 - 2.1/11173=1 QG2 VAL 25 - HA GLN 81 lone 7 100 - 7 - QG1 VAL 6 - HA GLN 81 lone 7 100 - 6 - QG2 VAL 6 - HA GLN 81 lone 6 99 - 6 - HG LEU 15 - HA GLN 81 lone 5 100 - 5 - HD2 LYS 98 - HA GLN 81 lone 5 91 - 5 - Peak 11175 from cnoeabs.peaks (1.70, 1.56, 40.25 ppm; 5.09 A): 2 out of 6 assignments used, quality = 0.97: HB3 LYS 88 + HB3 LEU 83 OK 92 98 - 94 - 10073/3.1=31, ~10072=24...(33) HG12 ILE 23 + HB3 LEU 83 OK 64 93 - 69 - ~8930=8, 1.8/10545=8...(24) HB2 GLN 96 - HB3 LEU 83 OK 24 90 - 26 - ~10137=3, 3.0/10542=3...(16) HB3 LYS 31 - HB3 LEU 83 OK 19 79 - 24 - 10565/3.1=4, 11176/1.8=3...(11) HB3 ARG 66 - HB3 LEU 83 OK 18 98 - 18 - 2042/3.0=3, 10565/3.1=2, ~2032=1 HB VAL 25 - HB3 LEU 83 OK 15 100 - 15 - 10073/3.1=4, 10063/3.0=1...(4) Peak 11176 from cnoeabs.peaks (1.67, 1.24, 40.25 ppm; 5.09 A): 3 out of 5 assignments used, quality = 0.94: HB3 LYS 88 + HB2 LEU 83 OK 89 93 - 96 - 10073/3.1=29, ~10072=24...(37) HB3 PRO 43 + HB2 LEU 83 OK 29 79 - 37 - 1.8/10550=6, ~10552=4...(15) HB3 LYS 31 + HB2 LEU 83 OK 25 100 - 24 - 10565/3.1=4, ~10574=3...(12) HB VAL 25 - HB2 LEU 83 poor 8 63 - 13 - 10073/3.1=4, 11175/1.8=1...(4) HB ILE 11 - HB2 LEU 83 lone 5 59 - 9 - ~10569=1, 2.9/10288=1...(4) Peak 11178 from cnoeabs.peaks (3.87, 1.52, 30.09 ppm; 4.36 A): 5 out of 18 assignments used, quality = 0.67: HA VAL 69 + HB3 LYS 84 OK 27 99 - 28 - 11179/1.8=7, 3.2/8449=5...(8) HA ILE 61 + HB3 LYS 58 OK 23 34 - 68 - 1902/1.8=11, ~1910=9...(25) HD3 PRO 43 + HB3 LYS 58 OK 20 47 - 43 - 1206/3.0=5, ~1795=4...(21) HA GLN 81 + HB3 LYS 84 OK 16 99 - 16 - 11173=7, 11174/1.8=4...(4) HA GLU 94 + HB3 LYS 84 OK 13 100 - 13 - 11179/1.8=3, 2588/4.0=2...(4) HB2 SER 107 - HB3 LYS 84 poor 9 92 - 10 - 10737/1.8=3, ~10737=3, ~11179=2 HB3 SER 107 - HB3 LYS 84 poor 9 90 - 10 - 10737/1.8=4, ~10737=2, ~11179=2 HD3 PRO 43 - HB3 LYS 84 lone 6 99 - 6 - 11179/1.8=2 HB3 SER 4 - HB3 LYS 84 lone 4 100 - 4 - 10737/1.8=2 HA VAL 69 - HB3 LYS 58 lone 3 48 - 7 - 9809/4.8=2, 3.2/8449=1 HA3 GLY 32 - HB3 LYS 84 lone 3 65 - 5 - 11179/1.8=1 HA GLU 94 - HB3 LYS 58 lone 2 49 - 4 - 10111/3.0=1 HA ILE 61 - HB3 LYS 84 lone 1 81 - 2 - HA GLN 81 - HB3 LYS 58 lone 1 47 - 2 - HB3 SER 4 - HB3 LYS 58 lone 1 49 - 1 - HB2 SER 107 - HB3 LYS 58 lone 1 41 - 1 - HB3 SER 107 - HB3 LYS 58 lone 0 39 - 1 - HA3 GLY 32 - HB3 LYS 58 lone 0 26 - 1 - Peak 11179 from cnoeabs.peaks (3.86, 0.84, 30.09 ppm; 5.69 A): 5 out of 9 assignments used, quality = 0.73: HA VAL 69 + HB2 LYS 84 OK 41 100 - 41 - 11178/1.8=9, ~8449=5...(15) HA GLN 81 + HB2 LYS 84 OK 23 100 - 22 - 11173/1.8=7, 11174=6...(5) HA GLU 94 + HB2 LYS 84 OK 19 98 - 20 - 11178/1.8=5, 2588/4.0=3...(6) HB3 SER 107 + HB2 LYS 84 OK 16 98 - 17 - 10737=5, 1.8/10737=4...(5) HB2 SER 107 + HB2 LYS 84 OK 13 77 - 17 - 1.8/10737=5, 10737=4...(5) HD3 PRO 43 - HB2 LYS 84 lone 10 100 - 9 - 11178/1.8=2 HB3 SER 4 - HB2 LYS 84 lone 7 100 - 7 - 10737=3, 11178/1.8=1 HA3 GLY 32 - HB2 LYS 84 lone 7 84 - 8 - ~6413=2, ~6407=1, 11178/1.8=1 HA ILE 61 - HB2 LYS 84 lone 2 61 - 3 - Peak 11180 from cnoeabs.peaks (0.74, 1.52, 30.09 ppm; 4.20 A): 4 out of 12 assignments used, quality = 0.75: QD1 ILE 23 + HB3 LYS 84 OK 42 95 - 45 - 8919/3.0=6, 11183/3.0=4...(21) QD2 LEU 109 + HB3 LYS 84 OK 41 95 - 44 - 10739/4.0=9, 3033/1.8=4...(20) HB3 LEU 55 + HB3 LYS 58 OK 15 30 - 52 - 1677/1.8=7, ~1668=6...(23) QD1 ILE 11 + HB3 LYS 84 OK 14 79 - 18 - 8919/3.0=2, 11183/3.0=1...(5) QD2 LEU 109 - HB3 LYS 58 poor 7 43 - 17 - 3029/3.0=2, 3.1/3007=1...(8) QG1 VAL 29 - HB3 LYS 84 lone 5 96 - 5 - QG2 VAL 29 - HB3 LYS 84 lone 5 98 - 5 - HB3 LEU 55 - HB3 LYS 84 lone 4 73 - 5 - QD1 ILE 11 - HB3 LYS 58 lone 3 33 - 9 - ~8053=1, ~8766=1 QD1 ILE 23 - HB3 LYS 58 lone 2 43 - 5 - QG1 VAL 29 - HB3 LYS 58 lone 1 44 - 2 - QG2 VAL 29 - HB3 LYS 58 lone 1 46 - 1 - Peak 11181 from cnoeabs.peaks (0.87, 1.52, 30.09 ppm; 3.58 A): 5 out of 34 assignments used, quality = 0.92: HB2 LYS 84 + HB3 LYS 84 OK 73 73 - 100 - 1.8=100 QD1 LEU 12 + HB3 LYS 84 OK 32 87 - 37 - 2.1/237=4, ~8078=2...(15) QD1 LEU 109 + HB3 LYS 84 OK 27 79 - 34 - 2.1/11180=8, 10740/4.0=4...(12) QD2 LEU 17 + HB3 LYS 84 OK 24 82 - 29 - 486/3.0=3, 10213/3.0=2...(9) QG1 VAL 69 + HB3 LYS 84 OK 23 90 - 25 - 2.1/8449=5, 3.2/11178=4...(11) HG LEU 15 - HB3 LYS 84 OK 21 79 - 26 - ~400=2, ~8830=2, ~399=2...(17) QD1 LEU 17 - HB3 LYS 84 OK 18 70 - 27 - ~486=2, ~10213=2...(9) QD1 LEU 51 - HB3 LYS 84 OK 16 98 - 16 - ~10424=2, 8069/3.0=1, 2.1/1477=1 HD2 LYS 98 - HB3 LYS 84 OK 15 100 - 15 - 2737/3.0=2, ~2747=2 QG2 ILE 11 - HB3 LYS 84 OK 12 93 - 13 - 2.9/11180=2, 4.3/6105=1 QG2 VAL 25 - HB3 LYS 84 poor 9 88 - 10 - 2.1/8944=2, ~8953=1 HG LEU 15 - HB3 LYS 58 poor 7 33 - 20 - ~9547=5, ~9549=4...(6) QG2 ILE 67 - HB3 LYS 58 poor 6 32 - 19 - 8427/3.6=3, 8434/4.8=2...(6) QG2 VAL 102 - HB3 LYS 84 lone 6 75 - 7 - QD1 LEU 109 - HB3 LYS 58 poor 4 33 - 13 - 3037/3.0=1, 2.1/11180=1 QG2 ILE 67 - HB3 LYS 84 lone 4 77 - 5 - QG1 VAL 6 - HB3 LYS 58 lone 3 35 - 10 - ~1761=2, ~1783=1...(4) QG2 ILE 11 - HB3 LYS 58 lone 3 41 - 7 - 8053/3.0=2 QG2 VAL 25 - HB3 LYS 58 lone 3 38 - 8 - ~8947=2, 2.1/8944=2...(4) QG1 VAL 69 - HB3 LYS 58 lone 3 39 - 7 - 11217/3.6=1, 2.1/8449=1 QG2 VAL 6 - HB3 LYS 58 lone 3 30 - 9 - ~1761=2, ~1783=1, ~1794=1 HD2 LYS 98 - HB3 LYS 58 lone 3 49 - 5 - QG1 VAL 103 - HB3 LYS 84 lone 3 100 - 3 - HB2 LYS 84 - HB3 LYS 58 lone 3 30 - 9 - QG2 VAL 103 - HB3 LYS 84 lone 2 85 - 3 - QG1 VAL 6 - HB3 LYS 84 lone 2 82 - 2 - QD1 LEU 51 - HB3 LYS 58 lone 2 45 - 4 - QG2 VAL 6 - HB3 LYS 84 lone 2 73 - 2 - QD1 LEU 12 - HB3 LYS 58 lone 2 37 - 4 - QG1 VAL 103 - HB3 LYS 58 lone 2 49 - 3 - QD2 LEU 17 - HB3 LYS 58 lone 1 35 - 4 - QG2 VAL 103 - HB3 LYS 58 lone 1 36 - 3 - QD1 LEU 17 - HB3 LYS 58 lone 1 28 - 3 - QG2 VAL 102 - HB3 LYS 58 lone 0 31 - 2 - Peak 11182 from cnoeabs.peaks (0.76, 2.69, 41.89 ppm; 4.53 A): 7 out of 22 assignments used, quality = 0.92: QG2 VAL 69 + HB3 PHE 10 OK 37 46 - 81 - ~9803=19, 9802/3.0=18...(20) QD1 ILE 11 + HB3 PHE 10 OK 36 55 - 66 - 8063/3.0=12, ~10286=10...(18) QD1 ILE 23 + HE2 LYS 84 OK 35 100 - 36 - 11180/5.0=5, 11183/3.8=5...(10) QD2 LEU 109 + HE2 LYS 84 OK 31 100 - 31 - 11180/5.0=5, 10739/7.0=5...(9) HG2 LYS 52 + HE2 LYS 84 OK 30 68 - 45 - ~1548=4, 1537/1.8=4...(24) QG2 ILE 28 + HB3 PHE 10 OK 24 43 - 57 - ~9034=11, ~8717=8...(18) QD2 LEU 36 + HB3 PHE 10 OK 20 34 - 60 - 8238/2.5=11, ~8241=11...(14) QG2 VAL 69 - HE2 LYS 84 OK 20 91 - 22 - 9806/1.8=4, ~8453=4...(6) HG2 LYS 52 - HB3 PHE 10 OK 18 31 - 59 - ~1548=5, ~1559=5...(30) HB3 LEU 55 - HB3 PHE 10 OK 14 53 - 27 - ~11042=4, ~10792=4...(12) QD1 ILE 11 - HE2 LYS 84 OK 14 99 - 14 - 11180/5.0=2, 11183/3.8=2...(4) QD1 ILE 23 - HB3 PHE 10 OK 12 56 - 22 - 8063/3.0=4, 2.1/8915=3...(6) QG1 VAL 29 - HB3 PHE 10 poor 8 55 - 14 - 809/4.0=6, 814/4.6=4 QG2 ILE 90 - HB3 PHE 10 poor 7 44 - 15 - ~8717=4, 766/4.0=2...(5) QD2 LEU 36 - HE2 LYS 84 lone 6 73 - 7 - HB3 LEU 55 - HE2 LYS 84 lone 5 99 - 5 - QG1 VAL 29 - HE2 LYS 84 lone 5 100 - 5 - QG2 ILE 28 - HE2 LYS 84 lone 3 87 - 4 - QG2 VAL 29 - HB3 PHE 10 lone 3 33 - 9 - 803/4.0=5 QD2 LEU 109 - HB3 PHE 10 lone 3 56 - 5 - QG2 ILE 90 - HE2 LYS 84 lone 3 88 - 3 - QG2 VAL 29 - HE2 LYS 84 lone 2 71 - 3 - Peak 11183 from cnoeabs.peaks (0.76, 1.21, 27.31 ppm; 3.76 A): 10 out of 22 assignments used, quality = 0.92: QD1 ILE 23 + HG2 LYS 84 OK 36 100 - 37 - 11180/3.0=5, 8919/4.0=4...(13) QD2 LEU 109 + HG2 LYS 84 OK 32 100 - 32 - 10739/5.1=6, 11180/3.0=5...(12) QD1 ILE 23 + HD2 LYS 84 OK 29 94 - 31 - 11180/3.8=5, 8919/5.4=3...(11) QG2 VAL 69 + HG2 LYS 84 OK 22 94 - 23 - 8449/3.0=4, ~11217=3...(11) QD2 LEU 109 + HD2 LYS 84 OK 22 94 - 23 - 11180/3.8=4, 10739/6.2=4...(5) HG2 LYS 52 + HD2 LYS 84 OK 21 65 - 32 - 1537/3.0=2, ~1548=2...(13) HG2 LYS 52 + HG2 LYS 84 OK 16 73 - 22 - 1537/3.8=2, 11182/3.8=2...(9) QG2 VAL 69 + HD2 LYS 84 OK 15 86 - 18 - 8449/3.8=3, 9806/3.0=2...(7) QD1 ILE 11 + HG2 LYS 84 OK 14 100 - 14 - 11180/3.0=2, 8919/4.0=1 QD1 ILE 11 + HD2 LYS 84 OK 10 94 - 11 - 11180/3.8=2 QD2 LEU 36 - HG2 LYS 84 lone 5 79 - 6 - QG1 VAL 29 - HG2 LYS 84 lone 4 99 - 4 - QD2 LEU 36 - HD2 LYS 84 lone 4 70 - 6 - 10874/1.8=1 HB3 LEU 55 - HG2 LYS 84 lone 4 99 - 4 - HB3 LEU 55 - HD2 LYS 84 lone 3 93 - 3 - QG2 ILE 90 - HG2 LYS 84 lone 3 92 - 3 - QG1 VAL 29 - HD2 LYS 84 lone 3 93 - 3 - QG2 ILE 28 - HG2 LYS 84 lone 3 91 - 3 - QG2 ILE 28 - HD2 LYS 84 lone 2 82 - 3 - QG2 VAL 29 - HG2 LYS 84 lone 2 65 - 3 - QG2 ILE 90 - HD2 LYS 84 lone 2 84 - 2 - QG2 VAL 29 - HD2 LYS 84 lone 1 58 - 2 - Peak 11184 from cnoeabs.peaks (7.53, 0.66, 13.00 ppm; 4.96 A): 4 out of 16 assignments used, quality = 0.85: H ALA 95 + QD1 ILE 90 OK 76 100 - 76 - 2.9/8522=22, 10121=20...(14) H ALA 95 + QD1 ILE 28 OK 20 64 - 30 - 10121=8, 2.9/10124=6...(8) H GLU 75 + QD1 ILE 90 OK 12 100 - 12 - 2615/10115=2...(3) H LEU 83 + QD1 ILE 90 OK 11 99 - 12 - 2615/10115=2...(3) H GLU 75 - QD1 ILE 28 poor 9 64 - 14 - 4.2/8500=3, 7059/2.1=2...(5) H GLN 49 - QD1 ILE 90 poor 8 63 - 13 - 3.0/10681=3, ~1449=1 H GLN 86 - QD1 ILE 90 lone 7 82 - 8 - 7491/4.9=2 HZ2 TRP 42 - QD1 ILE 90 lone 6 87 - 7 - 2.5/10685=2 H LEU 83 - QD1 ILE 28 lone 5 62 - 8 - HD21 ASN 78 - QD1 ILE 28 poor 5 41 - 12 - ~8473=3, 8515/2.1=3...(4) HD22 ASN 87 - QD1 ILE 90 lone 3 96 - 3 - HD21 ASN 78 - QD1 ILE 90 lone 3 75 - 4 - H GLN 49 - QD1 ILE 28 lone 2 34 - 5 - HZ2 TRP 42 - QD1 ILE 28 lone 2 49 - 3 - HD22 ASN 87 - QD1 ILE 28 lone 1 57 - 2 - H GLN 86 - QD1 ILE 28 lone 1 46 - 3 - Peak 11185 from cnoeabs.peaks (7.41, 1.87, 28.40 ppm; 6.00 A): 2 out of 6 assignments used, quality = 0.97: H GLY 97 + HB3 GLN 96 OK 93 93 - 100 - 4.1=100 HE22 GLN 89 + HB3 GLN 96 OK 64 85 - 75 - 11186/1.8=16...(27) HZ3 TRP 16 - HB3 GLN 96 poor 7 68 - 10 - 7213/4.0=3, 2639/3.0=2...(4) H GLY 97 - HB2 GLU 56 lone 2 30 - 8 - HE22 GLN 89 - HB2 GLU 56 lone 1 26 - 3 - HZ3 TRP 16 - HB2 GLU 56 lone 1 19 - 3 - Peak 11186 from cnoeabs.peaks (7.40, 1.72, 28.40 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.96: H GLY 97 + HB2 GLN 96 OK 90 90 - 100 - 4.1=100 HE22 GLN 89 + HB2 GLN 96 OK 59 81 - 74 - 11185/1.8=16, 7213/4.0=9...(28) HZ3 TRP 16 - HB2 GLN 96 lone 6 61 - 10 - 7213/4.0=3, 2639/3.0=2 Peak 11188 from cnoeabs.peaks (8.46, 1.23, 41.65 ppm; 6.00 A): 2 out of 6 assignments used, quality = 0.96: H ALA 22 + HB3 LEU 15 OK 93 100 - 93 - 2.9/8128=21, ~8127=21...(19) H LEU 55 + HB3 LEU 15 OK 42 98 - 43 - 6706/3.1=8, 4.5/386=8...(9) H ASN 78 - HB3 LEU 15 OK 17 100 - 17 - 8820/4.0=6, 11190/3.0=2...(4) H ASP 82 - HB3 LEU 15 OK 12 100 - 11 - 10616/4.0=3, 11190/3.0=1 H THR 74 - HB3 LEU 15 OK 11 94 - 12 - 7048/1.8=2, 11190/3.0=2 H HIS 7 - HB3 LEU 15 lone 6 94 - 7 - 11190/3.0=1 Peak 11189 from cnoeabs.peaks (8.86, 0.84, 25.81 ppm; 6.00 A): 4 out of 12 assignments used, quality = 0.95: H LEU 15 + HG LEU 15 OK 65 65 - 100 - 5.0=100 H SER 105 + HG LEU 15 OK 60 100 - 61 - 10249/4.3=25...(9) H GLU 101 + QD1 LEU 17 OK 45 100 - 45 - 10301/2.1=7, 3.0/10204=6...(14) H LYS 13 + QD1 LEU 17 OK 39 100 - 40 - 10301/2.1=7, 4.5/476=7...(9) H ALA 64 - QD1 LEU 17 OK 33 99 - 33 - 10301/2.1=5, 9682=4...(15) H LEU 15 - QD1 LEU 17 OK 31 65 - 48 - 3.0/389=10, 4.8/393=8...(13) H SER 105 - QD1 LEU 17 OK 25 99 - 25 - 10301/2.1=3, 4.5/10865=2...(10) H TRP 80 - HG LEU 15 OK 21 85 - 24 - 10001/3.0=6, ~9999=4...(6) H LYS 13 - HG LEU 15 OK 21 100 - 21 - 8805/3.0=4, 4.5/476=1...(5) H ALA 64 - HG LEU 15 OK 15 99 - 15 - 11192/3.0=2, 9682=1...(5) H GLU 101 - HG LEU 15 OK 14 100 - 14 - 11192/3.0=2, 3.0/10204=1, 8525=1 H TRP 80 - QD1 LEU 17 OK 13 84 - 16 - 10301/2.1=1, ~9998=1 Peak 11190 from cnoeabs.peaks (8.46, 0.84, 25.81 ppm; 5.14 A): 3 out of 12 assignments used, quality = 0.95: H ALA 22 + HG LEU 15 OK 86 100 - 86 - ~8125=19, 6277/2.1=18...(19) H ALA 22 + QD1 LEU 17 OK 43 100 - 43 - ~10210=7, 11196=6...(14) H LEU 55 + HG LEU 15 OK 42 98 - 43 - 6706/2.1=8, 11188/3.0=6...(10) H HIS 7 - QD1 LEU 17 OK 19 93 - 20 - 4.0/8681=3, 4.0/8679=3...(7) H LEU 55 - QD1 LEU 17 OK 16 97 - 17 - 6674/4.9=2, 4.6/10683=2...(5) H ASN 78 - HG LEU 15 OK 16 100 - 16 - 8820/5.0=4, 11188/3.0=2...(5) H ASP 82 - QD1 LEU 17 OK 14 99 - 14 - 3.6/11174=5, 10393/3.1=2 H THR 74 - QD1 LEU 17 OK 13 93 - 14 - 3.6/8489=3, 3.6/8492=2...(4) H THR 74 - HG LEU 15 OK 12 94 - 13 - 7048/3.0=2, 11188/3.0=2...(4) H ASP 82 - HG LEU 15 lone 10 100 - 10 - 10616/5.0=2, 11188/3.0=2 H ASN 78 - QD1 LEU 17 lone 9 100 - 9 - H HIS 7 - HG LEU 15 lone 8 94 - 9 - 11262=1 Peak 11191 from cnoeabs.peaks (6.32, 0.96, 41.65 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.61: QE TYR 39 + HB2 LEU 15 OK 61 70 - 88 - 8104/3.1=33, ~8822=32...(10) Peak 11192 from cnoeabs.peaks (8.87, 0.96, 41.65 ppm; 6.00 A): 3 out of 6 assignments used, quality = 0.96: H LEU 15 + HB2 LEU 15 OK 82 82 - 100 - 4.0=100 H SER 105 + HB2 LEU 15 OK 68 100 - 68 - 10249/2.9=30...(9) H TRP 80 + HB2 LEU 15 OK 36 96 - 37 - 10001=7, 6157/4.6=6...(8) H LYS 13 - HB2 LEU 15 OK 25 98 - 25 - 6110/4.6=6, 8805=4...(7) H ALA 64 - HB2 LEU 15 OK 13 94 - 13 - ~9687=1, 11189/3.0=1...(4) H GLU 101 - HB2 LEU 15 OK 12 98 - 12 - 11189/3.0=1 Peak 11197 from cnoeabs.peaks (8.05, 3.69, 57.82 ppm; 4.66 A): 2 out of 3 assignments used, quality = 0.81: H LYS 88 + HA LEU 83 OK 70 100 - 70 - 10594/3.8=20, 10054=19...(16) H GLN 50 + HA LEU 83 OK 36 100 - 36 - 10594/3.8=7, 6589=6...(15) H THR 8 - HA LEU 83 lone 6 88 - 7 - 10594/3.8=2 Peak 11198 from cnoeabs.peaks (7.36, 0.60, 26.39 ppm; 3.90 A): 2 out of 4 assignments used, quality = 0.71: HH2 TRP 16 + QD1 LEU 83 OK 67 100 - 67 - 11199/2.1=25...(12) HZ3 TRP 42 + QD1 LEU 83 OK 13 85 - 15 - 11199/2.1=6, 4.3/10585=3...(5) HE22 GLN 50 - QD1 LEU 83 lone 8 99 - 8 - 11199/2.1=3, 6608/3.8=2 HE22 GLN 81 - QD1 LEU 83 lone 3 81 - 3 - Peak 11199 from cnoeabs.peaks (7.36, 0.56, 22.31 ppm; 3.65 A): 2 out of 6 assignments used, quality = 0.72: HH2 TRP 16 + QD2 LEU 83 OK 67 100 - 67 - 11198/2.1=23...(13) HZ3 TRP 42 + QD2 LEU 83 OK 15 93 - 16 - 11198/2.1=4, 2.4/10587=4...(5) HE22 GLN 50 - QD2 LEU 83 lone 9 100 - 9 - 11198/2.1=3, 6608/3.8=2 HZ2 TRP 48 - QD2 LEU 83 lone 6 68 - 9 - 5.0/9324=2, 6.5/9321=1...(4) HE22 GLN 81 - QD2 LEU 83 lone 3 90 - 3 - HZ PHE 10 - QD2 LEU 83 lone 2 68 - 2 - Peak 11200 from cnoeabs.peaks (8.80, 0.60, 26.39 ppm; 4.83 A): 4 out of 4 assignments used, quality = 0.81: H GLU 63 + QD1 LEU 83 OK 44 100 - 45 - 11201/2.1=8, 9659/2.1=7...(14) H ILE 23 + QD1 LEU 83 OK 41 99 - 41 - 3.9/8930=12, 11201/2.1=7...(8) H ASN 85 + QD1 LEU 83 OK 26 79 - 34 - 7462/4.9=12, 11201/2.1=8...(6) H ILE 90 + QD1 LEU 83 OK 23 99 - 23 - 11201/2.1=5, 3.6/10582=5...(8) Peak 11201 from cnoeabs.peaks (8.78, 0.56, 22.31 ppm; 5.39 A): 4 out of 4 assignments used, quality = 0.87: H ASN 85 + QD2 LEU 83 OK 46 98 - 48 - 7462/4.9=18, 3.6/10580=8...(8) H GLU 63 + QD2 LEU 83 OK 46 95 - 49 - 11200/2.1=13, 9659/2.1=7...(13) H ILE 23 + QD2 LEU 83 OK 40 87 - 46 - 11200/2.1=12...(8) H ILE 90 + QD2 LEU 83 OK 27 99 - 28 - 3.6/10581=7, 11200/2.1=7...(7) Peak 11205 from cnoeabs.peaks (2.34, 0.85, 17.61 ppm; 3.29 A): 4 out of 8 assignments used, quality = 0.95: HB3 ASP 26 + QG2 ILE 11 OK 66 95 - 70 - 3.0/8060=12, 8049/2.1=9...(28) HB2 ASP 26 + QG2 ILE 11 OK 62 90 - 69 - 3.0/8060=12, 8049/2.1=9...(28) HB3 LEU 17 + QG2 ILE 11 OK 45 92 - 49 - 1.8/8055=10, 8049/2.1=6...(17) HG2 GLU 54 + QG2 ILE 11 OK 32 100 - 32 - 1.8/8344=4, 8049/2.1=4...(11) HB2 GLU 101 - QG2 ILE 11 OK 28 98 - 28 - 4.0/8739=3, 3.0/8050=3...(12) HB2 GLN 81 - QG2 ILE 11 lone 8 97 - 8 - 3.0/11174=1 HB2 PRO 100 - QG2 ILE 11 lone 8 82 - 9 - 3.9/8739=4, 4.9/10204=2 HG2 GLU 75 - QG2 ILE 11 lone 6 75 - 7 - 3.0/8050=1, 3.0/8050=1 Peak 11206 from cnoeabs.peaks (2.30, 0.77, 13.56 ppm; 3.51 A): 5 out of 28 assignments used, quality = 0.93: HB2 ASP 26 + QD1 ILE 11 OK 62 90 - 70 - 3.0/8063=8, ~10286=6...(28) HB3 ASP 26 + QD1 ILE 11 OK 57 82 - 70 - 3.0/8063=8, ~10286=6...(29) HG3 GLU 101 + QD1 ILE 11 OK 25 96 - 26 - 8050/2.9=3, 11208/2.1=3...(11) HG2 GLU 101 + QD1 ILE 11 OK 24 95 - 26 - 8050/2.9=3, 11208/2.1=3...(11) HG2 GLN 72 + QD1 ILE 11 OK 20 100 - 20 - 8050/2.9=2, 1.8/8917=2...(9) HB3 GLN 72 - QD1 ILE 11 OK 20 91 - 22 - 8050/2.9=3, 4.6/8744=2...(9) HG3 GLU 54 - QD1 ILE 11 OK 15 61 - 25 - 8050/2.9=3, 11209/3.2=2...(11) HB2 ASP 26 - QD1 ILE 23 lone 8 82 - 9 - 3.0/8063=2, 4.4/192=1 HB3 GLU 75 - QD1 ILE 11 lone 7 81 - 8 - 8050/2.9=1 HB3 ASP 26 - QD1 ILE 23 lone 7 74 - 9 - 3.0/8063=2, 4.4/192=1 HB2 GLU 75 - QD1 ILE 11 lone 7 79 - 8 - 8050/2.9=1 HB3 GLN 72 - QD1 ILE 23 lone 6 83 - 7 - 4.6/8744=2 HG2 GLN 86 - QD1 ILE 11 lone 5 97 - 5 - HG2 GLN 72 - QD1 ILE 23 lone 5 95 - 5 - HG2 GLN 49 - QD1 ILE 11 lone 4 100 - 4 - HB2 GLN 86 - QD1 ILE 11 lone 4 70 - 5 - HG2 GLN 96 - QD1 ILE 11 lone 3 70 - 4 - HG2 GLN 96 - QD1 ILE 23 lone 3 62 - 5 - HG2 GLN 86 - QD1 ILE 23 lone 2 90 - 2 - HG2 GLN 49 - QD1 ILE 23 lone 2 95 - 2 - HG3 GLU 101 - QD1 ILE 23 lone 2 89 - 2 - HG2 GLU 101 - QD1 ILE 23 lone 2 88 - 2 - HG3 GLU 54 - QD1 ILE 23 lone 1 55 - 3 - HB3 GLU 75 - QD1 ILE 23 lone 1 73 - 2 - HB2 GLU 75 - QD1 ILE 23 lone 1 71 - 2 - HB2 GLN 86 - QD1 ILE 23 lone 1 62 - 2 - HB2 GLN 19 - QD1 ILE 11 lone 1 63 - 1 - HB2 GLN 19 - QD1 ILE 23 lone 1 56 - 1 - Peak 11207 from cnoeabs.peaks (2.29, 1.42, 27.04 ppm; 4.01 A): 4 out of 28 assignments used, quality = 0.95: HB2 ASP 26 + HG13 ILE 11 OK 68 84 - 82 - 3.0/10287=12, ~10286=9...(27) HB3 ASP 26 + HG13 ILE 11 OK 61 75 - 82 - 3.0/10287=12, ~10286=9...(28) HG3 GLU 101 + HG13 ILE 11 OK 34 98 - 35 - 8050/3.2=4, 11208/1.8=4...(16) HG2 GLU 101 + HG13 ILE 11 OK 34 98 - 35 - 8050/3.2=4, 11208/1.8=4...(16) HG3 GLU 54 - HG13 ILE 11 OK 24 70 - 35 - 8050/3.2=4, ~8051=3...(14) HG2 GLN 72 - HG13 ILE 11 OK 22 100 - 23 - 8050/3.2=3, 11206/2.1=3...(10) HB3 GLN 72 - HG13 ILE 11 OK 22 95 - 23 - 8050/3.2=3, 11206/2.1=3...(11) HG3 GLU 101 - HG LEU 17 poor 10 46 - 21 - 10206/2.1=3, 10206/2.1=2...(8) HG2 GLU 101 - HG LEU 17 poor 10 45 - 21 - 10206/2.1=3, 10206/2.1=2...(8) HB3 GLU 75 - HG13 ILE 11 poor 9 87 - 11 - 8050/3.2=1, 11209/2.9=1 HB2 GLU 75 - HG13 ILE 11 poor 9 85 - 11 - 8050/3.2=1, 11209/2.9=1 HG2 GLN 86 - HG13 ILE 11 lone 6 99 - 6 - HB3 GLN 72 - HG LEU 17 poor 6 43 - 15 - 9863/2.1=2, 9863/2.1=2...(7) HG2 GLN 49 - HG13 ILE 11 lone 6 100 - 6 - HG2 GLN 72 - HG LEU 17 poor 6 49 - 13 - 9867/2.1=2, ~9868=2...(5) HB2 ASP 26 - HG LEU 17 poor 5 35 - 15 - ~11278=2, 3.0/10287=2...(8) HB2 GLN 86 - HG13 ILE 11 lone 5 77 - 6 - HG3 GLU 54 - HG LEU 17 poor 5 28 - 18 - 8344/2.1=3, 8344/2.1=3...(6) HB3 ASP 26 - HG LEU 17 poor 4 30 - 13 - ~11278=2, 3.0/10287=2...(7) HG2 GLN 96 - HG13 ILE 11 lone 4 77 - 5 - HB3 GLU 75 - HG LEU 17 lone 3 37 - 9 - HB2 GLU 75 - HG LEU 17 lone 3 36 - 9 - HG2 GLN 86 - HG LEU 17 lone 2 47 - 5 - HB2 GLN 86 - HG LEU 17 lone 2 31 - 5 - HG2 GLN 96 - HG LEU 17 lone 1 31 - 4 - HB2 GLN 19 - HG13 ILE 11 lone 1 71 - 2 - HB2 GLN 19 - HG LEU 17 lone 1 29 - 5 - HG2 GLN 49 - HG LEU 17 lone 1 49 - 3 - Peak 11208 from cnoeabs.peaks (2.29, 1.05, 27.04 ppm; 4.44 A): 4 out of 14 assignments used, quality = 0.97: HB2 ASP 26 + HG12 ILE 11 OK 74 84 - 88 - 3.0/10286=17, ~10287=10...(28) HB3 ASP 26 + HG12 ILE 11 OK 66 75 - 88 - 3.0/10286=17, ~10287=10...(28) HG3 GLU 101 + HG12 ILE 11 OK 40 98 - 41 - 8050/3.2=5, 11209/2.9=4...(17) HG2 GLU 101 + HG12 ILE 11 OK 39 98 - 41 - 8050/3.2=5, 11209/2.9=4...(17) HG3 GLU 54 - HG12 ILE 11 OK 26 70 - 37 - 8050/3.2=4, 9466/3.8=4...(14) HG2 GLN 72 - HG12 ILE 11 OK 26 100 - 26 - 8050/3.2=4, 11206/2.1=3...(11) HB3 GLN 72 - HG12 ILE 11 OK 25 95 - 27 - 8050/3.2=4, 11206/2.1=3...(13) HB3 GLU 75 - HG12 ILE 11 OK 11 87 - 12 - 8050/3.2=2, 11209/2.9=1...(5) HB2 GLU 75 - HG12 ILE 11 OK 11 85 - 12 - 8050/3.2=2, 11209/2.9=1...(5) HG2 GLN 86 - HG12 ILE 11 lone 8 99 - 8 - HG2 GLN 49 - HG12 ILE 11 lone 7 100 - 7 - 1380/6591=1 HB2 GLN 86 - HG12 ILE 11 lone 6 77 - 8 - HG2 GLN 96 - HG12 ILE 11 lone 5 77 - 6 - HB2 GLN 19 - HG12 ILE 11 lone 2 71 - 2 - Peak 11209 from cnoeabs.peaks (2.29, 1.63, 42.55 ppm; 3.60 A): 7 out of 16 assignments used, quality = 0.92: HB2 ASP 26 + HB ILE 11 OK 52 71 - 72 - 3.0/8059=12, ~8060=7...(28) HB3 ASP 26 + HB ILE 11 OK 44 61 - 72 - 3.0/8059=12, ~8060=7...(29) HG3 GLU 101 + HB ILE 11 OK 27 100 - 27 - 8050/2.1=5, ~8050=3...(11) HG2 GLU 101 + HB ILE 11 OK 27 100 - 27 - 8050/2.1=5, ~8050=3...(11) HG3 GLU 54 + HB ILE 11 OK 23 82 - 29 - 8344/2.1=4, 9466/3.0=3...(12) HB3 GLN 72 + HB ILE 11 OK 18 99 - 19 - 8050/2.1=4, 11206/3.2=2...(8) HG2 GLN 72 + HB ILE 11 OK 18 100 - 18 - 8050/2.1=3, ~9868=2...(7) HB3 GLU 75 - HB ILE 11 lone 8 95 - 9 - 8050/2.1=2 HB2 GLU 75 - HB ILE 11 lone 8 94 - 9 - 8050/2.1=1 HG2 GLN 86 - HB ILE 11 lone 6 100 - 5 - HB2 GLN 86 - HB ILE 11 lone 5 88 - 6 - HG2 GLN 49 - HB ILE 11 lone 4 99 - 4 - HG2 GLN 96 - HB ILE 11 lone 4 88 - 4 - HG3 GLU 94 - HB ILE 11 lone 4 68 - 5 - 10118/8761=1 HB3 GLN 49 - HB ILE 11 lone 3 61 - 4 - 4.3/6590=2 HB2 GLN 19 - HB ILE 11 lone 1 84 - 1 - Peak 11210 from cnoeabs.peaks (0.85, 0.72, 20.00 ppm; 2.75 A): 4 out of 15 assignments used, quality = 0.59: QG2 ILE 11 + QG2 VAL 29 OK 30 100 - 31 - 167/2.1=4, 3.2/8196=4...(10) QG2 VAL 102 + QG2 VAL 29 OK 19 97 - 20 - 2.1/8195=4, 3.2/804=3...(6) QD1 LEU 109 + QG2 VAL 29 OK 17 98 - 18 - 3040/2.1=3, 3040=3...(6) QD1 LEU 51 + QG2 VAL 29 OK 12 100 - 11 - 2.1/8196=2, 3.1/8196=2 QD1 LEU 12 - QG2 VAL 29 lone 7 100 - 7 - 4.7/10344=2 QG2 VAL 25 - QG2 VAL 29 lone 6 100 - 6 - 4.1/8183=3 QG1 VAL 69 - QG2 VAL 29 lone 5 59 - 8 - 4.2/803=2, 2.1/8193=1 QG1 VAL 6 - QG2 VAL 29 lone 3 99 - 3 - 8673/8030=1 QG2 VAL 6 - QG2 VAL 29 lone 3 96 - 3 - 8673/8030=1 QD2 LEU 17 - QG2 VAL 29 lone 3 99 - 3 - QG1 VAL 103 - QG2 VAL 29 lone 2 94 - 3 - HB2 LYS 84 - QG2 VAL 29 lone 2 96 - 2 - QD1 LEU 17 - QG2 VAL 29 lone 2 95 - 2 - HD2 LYS 98 - QG2 VAL 29 lone 2 97 - 2 - HG LEU 15 - QG2 VAL 29 lone 1 98 - 1 - Peak 11211 from cnoeabs.peaks (0.85, 0.75, 20.64 ppm; 2.63 A): 4 out of 15 assignments used, quality = 0.57: QG2 ILE 11 + QG1 VAL 29 OK 30 100 - 30 - 167=6, 3.2/9061=4...(12) QD1 LEU 109 + QG1 VAL 29 OK 18 98 - 19 - 3040=5, 3040/2.1=2...(7) QG2 VAL 102 + QG1 VAL 29 OK 17 97 - 17 - 2.1/8198=3, 3.2/810=3...(5) QD1 LEU 51 + QG1 VAL 29 OK 11 100 - 11 - 3.1/9061=1, 9402=1, 2.1/9401=1 QD1 LEU 12 - QG1 VAL 29 lone 6 100 - 6 - QG1 VAL 69 - QG1 VAL 29 lone 5 59 - 8 - 4.2/809=2, 2.1/8197=1 QG2 VAL 25 - QG1 VAL 29 lone 4 100 - 4 - QD2 LEU 17 - QG1 VAL 29 lone 2 99 - 2 - QG1 VAL 6 - QG1 VAL 29 lone 2 99 - 2 - HB2 LYS 84 - QG1 VAL 29 lone 2 96 - 2 - QG2 VAL 6 - QG1 VAL 29 lone 2 96 - 2 - QG1 VAL 103 - QG1 VAL 29 lone 2 94 - 2 - QD1 LEU 17 - QG1 VAL 29 lone 2 95 - 2 - HD2 LYS 98 - QG1 VAL 29 lone 1 97 - 1 - HG LEU 15 - QG1 VAL 29 lone 1 98 - 1 - Peak 11212 from cnoeabs.peaks (4.81, 8.89, 55.56 ppm; 4.62 A): 0 out of 0 assignments used, low quality = 0.00: Peak 11213 from cnoeabs.peaks (5.26, 0.77, 13.56 ppm; 4.96 A): 3 out of 4 assignments used, quality = 0.77: HA THR 33 + QD1 ILE 11 OK 64 100 - 65 - ~9106=11, 3.0/10837=10...(23) HA THR 33 + QD1 ILE 23 OK 25 95 - 26 - 3.0/10837=4, 8179/3.3=3...(9) HA PHE 104 + QD1 ILE 11 OK 13 99 - 13 - 8181/8908=1, 9041/770=1 HA PHE 104 - QD1 ILE 23 lone 7 94 - 8 - 8085/8144=1, 8179/3.3=1 Peak 11214 from cnoeabs.peaks (8.19, 1.02, 21.57 ppm; 3.30 A): 3 out of 5 assignments used, quality = 0.90: H VAL 29 + QG2 THR 33 OK 80 100 - 80 - 9060=27, 8181/3.2=19...(21) H LEU 70 + QG2 THR 33 OK 35 95 - 37 - 6946/2.1=8, 3.0/942=6...(11) H PHE 10 + QG2 THR 33 OK 27 95 - 28 - 3.6/8222=4, 8226/3.2=3...(10) HE3 TRP 42 - QG2 THR 33 lone 2 82 - 3 - H PHE 79 - QG2 THR 33 lone 2 75 - 3 - Peak 11216 from cnoeabs.peaks (3.99, 1.60, 28.69 ppm; 4.07 A): 2 out of 15 assignments used, quality = 0.93: HA ALA 64 + HG13 ILE 67 OK 89 100 - 89 - 8439/2.1=30, 2099/3.0=23...(18) HA ALA 93 + HG13 ILE 67 OK 37 95 - 39 - 8439/2.1=11, 8438/1.8=9...(7) HA2 GLY 106 - HG13 ILE 67 OK 18 98 - 18 - 8438/1.8=5, 8439/2.1=5...(5) HA ALA 64 - HD2 LYS 58 OK 15 84 - 18 - 1995/1.8=3, ~6836=2...(7) HA ALA 64 - HD2 LYS 31 lone 7 84 - 8 - 1995/3.0=1 HA ALA 64 - HD3 LYS 31 lone 7 84 - 8 - 1995/3.0=1 HA ALA 93 - HD2 LYS 58 lone 4 76 - 5 - HA ALA 64 - HB2 GLN 50 lone 3 82 - 3 - HA2 GLY 106 - HB2 GLN 50 lone 2 78 - 2 - HA ALA 93 - HD2 LYS 31 lone 1 75 - 2 - HA ALA 93 - HD3 LYS 31 lone 1 75 - 2 - HA2 GLY 106 - HD2 LYS 58 lone 1 80 - 2 - HA ALA 93 - HB2 GLN 50 lone 1 73 - 1 - HA2 GLY 106 - HD2 LYS 31 lone 1 79 - 1 - HA2 GLY 106 - HD3 LYS 31 lone 1 79 - 1 - Peak 11217 from cnoeabs.peaks (1.38, 0.91, 22.20 ppm; 3.25 A): 6 out of 11 assignments used, quality = 0.65: HB3 LYS 52 + QG1 VAL 69 OK 32 91 - 35 - ~11169=6, 9411/9820=4...(14) QB ALA 64 + QG1 VAL 69 OK 17 93 - 18 - 2.1/8402=4, 4.6/9801=3...(6) HG3 LYS 84 + QG1 VAL 69 OK 14 93 - 15 - 3.8/8453=2, ~11179=2...(7) HG13 ILE 11 + QG1 VAL 69 OK 11 52 - 22 - 5.0/9796=4, 3.8/9801=3...(7) HD3 LYS 84 + QG1 VAL 69 OK 11 91 - 12 - 3.0/8453=2, 3.0/8718=1...(4) HD3 LYS 58 + QG1 VAL 69 OK 10 81 - 12 - 3.0/9804=2, 1.8/2127=1...(4) HG3 LYS 31 - QG1 VAL 69 poor 9 90 - 10 - 869/2.1=1, ~9813=1 HG LEU 17 - QG1 VAL 69 lone 6 95 - 7 - 3.0/9814=2 HB2 LYS 88 - QG1 VAL 69 lone 6 93 - 6 - HG LEU 83 - QG1 VAL 69 lone 5 65 - 7 - ~9811=1, ~10570=1, ~10569=1 QB ALA 3 - QG1 VAL 69 lone 1 95 - 1 - Peak 11218 from cnoeabs.peaks (1.49, 0.91, 22.20 ppm; 4.08 A): 9 out of 28 assignments used, quality = 0.92: HB3 LEU 51 + QG1 VAL 69 OK 59 87 - 69 - 3.0/8454=11, ~11169=10...(25) HG LEU 12 + QG1 VAL 69 OK 26 56 - 46 - 3.0/9814=12, 3.0/10839=9...(14) HB3 LEU 51 + QG1 VAL 14 OK 26 62 - 41 - 8090/2.1=5, 1460/2.1=4...(22) QB ALA 73 + QG1 VAL 69 OK 24 61 - 40 - 8449/2.1=7, 9897/4.2=6...(11) HB3 LYS 84 + QG1 VAL 69 OK 22 72 - 30 - 11178/3.2=4, 3.0/11217=4...(13) HB2 LEU 36 + QG1 VAL 69 OK 13 53 - 26 - 3.1/11219=3, ~10473=2...(11) HG LEU 12 + QG1 VAL 14 OK 12 38 - 32 - 8090/2.1=7, ~8091=5...(10) HG2 PRO 43 + QG1 VAL 69 OK 11 84 - 13 - 2.3/2189=2, ~1249=2...(7) HB ILE 77 + QG1 VAL 14 OK 11 39 - 28 - ~2442=4, 2434/2.1=4...(11) HD3 LYS 13 - QG1 VAL 69 poor 9 82 - 11 - 3.0/11219=1, 3.0/11219=1...(4) HD2 LYS 13 - QG1 VAL 69 poor 9 82 - 11 - 3.0/11219=1, 3.0/11219=1...(4) QB ALA 73 - QG1 VAL 14 poor 9 42 - 22 - 8090/2.1=7, ~8491=4...(6) HG3 LYS 58 - QG1 VAL 69 poor 9 66 - 13 - 3.0/11217=3, 3.9/9804=2...(4) HB2 LEU 109 - QG1 VAL 69 lone 7 81 - 9 - 3008/2.1=1, ~8449=1 HD2 LYS 88 - QG1 VAL 69 lone 6 68 - 9 - 3.7/11217=2, ~8449=1...(4) HD3 LYS 88 - QG1 VAL 69 lone 6 68 - 9 - 3.7/11217=2, ~8449=1...(4) HD2 LYS 13 - QG1 VAL 14 poor 6 58 - 10 - ~354=1, 5.8/8805=1...(4) HD3 LYS 13 - QG1 VAL 14 poor 6 58 - 10 - ~354=1, 5.8/8805=1...(4) HB2 LEU 36 - QG1 VAL 14 poor 6 35 - 16 - ~10852=4, ~9156=2...(5) HB ILE 77 - QG1 VAL 69 lone 4 58 - 6 - ~11169=1, ~8512=1 QB ALA 45 - QG1 VAL 69 lone 2 69 - 4 - HB2 LEU 109 - QG1 VAL 14 lone 2 57 - 4 - ~8090=1 HB3 LYS 84 - QG1 VAL 14 lone 2 50 - 4 - 8090/2.1=2 HD3 LYS 88 - QG1 VAL 14 lone 2 47 - 4 - ~8090=1, 8090/2.1=1 HD2 LYS 88 - QG1 VAL 14 lone 2 47 - 4 - ~8090=1, 8090/2.1=1 QB ALA 45 - QG1 VAL 14 lone 2 48 - 4 - 1321/4.0=2 HG3 LYS 58 - QG1 VAL 14 lone 1 45 - 3 - HG2 PRO 43 - QG1 VAL 14 lone 1 60 - 1 - Peak 11219 from cnoeabs.peaks (1.16, 0.92, 22.20 ppm; 3.43 A): 8 out of 20 assignments used, quality = 0.88: HB2 LYS 98 + QG1 VAL 14 OK 33 69 - 49 - ~8095=6, 3.0/10853=5...(24) HD3 LYS 52 + QG1 VAL 14 OK 32 76 - 43 - 1566=5, 1.8/1555=4...(23) HD3 LYS 52 + QG1 VAL 69 OK 30 80 - 38 - 3.4/11217=6, 10473/2.1=6...(13) HB2 LEU 12 + QG1 VAL 69 OK 27 72 - 38 - 1.8/9814=10, 10839=9...(11) QD1 LEU 36 + QG1 VAL 69 OK 17 76 - 23 - 10473/2.1=3, 8253/2.1=2...(5) HB2 LEU 12 + QG1 VAL 14 OK 17 67 - 25 - ~8091=4, 8768/2.1=4...(9) HG3 ARG 66 + QG1 VAL 69 OK 12 54 - 23 - 3.8/8454=5, 4.6/9704=3...(8) HB2 LYS 98 + QG1 VAL 69 OK 11 74 - 14 - 10473/2.1=2, ~11169=2, ~10474=1 QD1 LEU 36 - QG1 VAL 14 poor 9 71 - 12 - ~10852=2 HG2 LYS 13 - QG1 VAL 14 poor 8 71 - 11 - 6139/4.0=1, 4.9/8805=1, ~354=1 HG3 LYS 13 - QG1 VAL 14 poor 8 71 - 11 - 6139/4.0=1, 4.9/8805=1, ~354=1 HG2 LYS 13 - QG1 VAL 69 poor 8 75 - 10 - 10473/2.1=2, ~10473=1 HG3 LYS 13 - QG1 VAL 69 poor 8 75 - 10 - 10473/2.1=2, ~10473=1 HD2 LYS 84 - QG1 VAL 69 poor 7 43 - 17 - 1.8/11217=3, 2.9/11217=3...(8) HG2 LYS 88 - QG1 VAL 69 lone 4 49 - 7 - 3.0/11217=1, ~10076=1 HG3 ARG 66 - QG1 VAL 14 lone 3 50 - 6 - 2069/4.0=1 QG2 THR 5 - QG1 VAL 69 lone 1 57 - 2 - HG2 LYS 88 - QG1 VAL 14 lone 1 46 - 2 - QG2 THR 5 - QG1 VAL 14 lone 0 53 - 1 - HD2 LYS 84 - QG1 VAL 14 lone 0 40 - 1 - Peak 11222 from cnoeabs.peaks (5.04, 0.67, 82.91 ppm; 4.88 A): 0 out of 0 assignments used, low quality = 0.00: Peak 11223 from cnoeabs.peaks (6.95, 3.10, 30.75 ppm; 3.74 A): 2 out of 10 assignments used, quality = 0.90: HD2 HIS 7 + HB2 HIS 7 OK 89 100 - 89 - 4.0=83, 88/1.8=25, 8677/3.0=12 HZ PHE 99 + HB2 HIS 7 OK 11 90 - 13 - 3.8/10156=4, 88/1.8=3...(5) H LEU 17 - HB2 HIS 7 poor 9 73 - 12 - 3.6/78=3, 88/1.8=2...(6) QE PHE 41 - HB2 HIS 7 lone 9 98 - 9 - 88/1.8=3, ~5569=1...(4) HD22 ASN 108 - HB2 HIS 7 lone 4 100 - 4 - 88/1.8=1 H ALA 57 - HB2 HIS 7 lone 3 87 - 3 - HE21 GLN 72 - HB2 HIS 7 lone 3 100 - 3 - H ILE 61 - HB2 HIS 7 lone 2 94 - 2 - HZ3 TRP 48 - HB2 HIS 7 lone 1 96 - 2 - HE22 GLN 19 - HB2 HIS 7 lone 1 94 - 1 - Peak 11226 from cnoeabs.peaks (1.13, 5.36, 59.20 ppm; 6.00 A): 7 out of 11 assignments used, quality = 1.00: HB VAL 14 + HA VAL 14 OK 100 100 - 100 - 3.0=100 HD3 LYS 98 + HA VAL 14 OK 85 96 - 89 - 3.0/10851=20, ~8095=15...(40) HB2 LYS 98 + HA VAL 14 OK 85 95 - 89 - 3.0/10851=20, ~8095=15...(39) HG LEU 51 + HA VAL 14 OK 69 93 - 74 - 2.1/8782=12, 2.1/343=8...(30) HB2 LEU 51 + HA VAL 14 OK 62 84 - 74 - 3.1/8782=11, ~8090=8...(35) HD3 LYS 52 + HA VAL 14 OK 62 81 - 76 - 3.4/343=7, 2.9/344=6...(37) HG3 ARG 66 + HA VAL 14 OK 45 100 - 45 - ~2060=6, 2069/3.0=6...(12) HG2 LYS 13 - HA VAL 14 OK 42 93 - 45 - ~273=13, 6139/3.0=7...(15) HG3 LYS 13 - HA VAL 14 OK 42 93 - 45 - ~273=13, 6139/3.0=7...(15) QD1 LEU 36 - HA VAL 14 OK 39 92 - 43 - ~10852=6, 2.1/10850=4...(19) QG2 THR 5 - HA VAL 14 lone 4 100 - 4 - Peak 11227 from cnoeabs.peaks (7.17, 0.95, 22.15 ppm; 4.58 A): 3 out of 15 assignments used, quality = 0.54: QD PHE 104 + QG1 VAL 14 OK 35 100 - 35 - 8818/2.1=11, ~8817=6...(9) HE21 GLN 27 + QG1 VAL 14 OK 16 100 - 16 - 8168/2.1=6, 8818/2.1=4, ~10325=3 HD1 TRP 16 + QG1 VAL 14 OK 16 91 - 18 - 3.9/8834=3, 5.1/8839=3...(7) HD1 TRP 60 - QG1 VAL 14 lone 7 92 - 7 - 8818/2.1=2 HD1 TRP 16 - QG1 VAL 25 poor 7 41 - 17 - 4.6/8833=4, 5.4/6159=3...(6) HD1 TRP 16 - QG2 THR 74 poor 6 44 - 14 - 5.1/8839=3, 3.9/8832=2...(6) HE21 GLN 27 - QG1 VAL 25 lone 4 51 - 8 - 9150/9170=2, 9149/8247=1 HD1 TRP 60 - QG1 VAL 25 lone 4 42 - 10 - 11082/4.0=2, 9603/9621=1...(5) QD PHE 104 - QG1 VAL 25 lone 3 50 - 6 - HE21 GLN 27 - QG2 THR 74 lone 3 54 - 6 - ~9914=2, ~11069=1 QD PHE 104 - QG2 THR 74 lone 3 54 - 5 - HD1 TRP 60 - QG2 THR 74 lone 2 45 - 4 - HD21 ASN 85 - QG1 VAL 14 lone 1 68 - 2 - HD21 ASN 85 - QG2 THR 74 lone 1 30 - 3 - 3.5/9991=1 HD21 ASN 85 - QG1 VAL 25 lone 0 28 - 1 - Peak 11228 from cnoeabs.peaks (7.29, 0.95, 22.15 ppm; 4.08 A): 6 out of 39 assignments used, quality = 0.78: QD PHE 99 + QG1 VAL 14 OK 35 99 - 35 - 8817/2.1=7, ~10870=6...(12) QE PHE 104 + QG1 VAL 14 OK 30 92 - 33 - 2.2/11227=9, ~8818=8...(7) QD PHE 99 + QG1 VAL 25 OK 21 48 - 43 - 5707/3.2=7, 10917=4...(17) H PHE 99 + QG1 VAL 14 OK 16 70 - 24 - 4.8/10853=8, 8817/2.1=4...(6) QE PHE 79 + QG1 VAL 14 OK 16 96 - 17 - ~8816=5, 8817/2.1=4...(4) HZ2 TRP 48 + QG2 THR 74 OK 14 36 - 40 - ~11068=12, ~8502=9...(8) HE3 TRP 60 - QG1 VAL 14 lone 9 99 - 9 - 8817/2.1=2, ~8818=2...(5) HZ PHE 10 - QG1 VAL 14 poor 9 79 - 11 - 2.2/10878=2, 8817/2.1=2...(4) H PHE 99 - QG1 VAL 25 poor 8 29 - 29 - 7891/3.2=4, ~666=4...(11) HE3 TRP 80 - QG1 VAL 14 lone 8 99 - 8 - ~8818=2, 8817/2.1=2, 5.9/10001=2 HH2 TRP 60 - QG1 VAL 14 poor 8 71 - 11 - ~8818=2, 8817/2.1=2...(4) HZ PHE 10 - QG1 VAL 25 poor 8 34 - 23 - 3.8/8722=6, 2.2/10878=4...(8) HE3 TRP 48 - QG2 THR 74 poor 6 45 - 13 - 5.3/9347=5, 10890/3.2=2...(4) HE3 TRP 48 - QG1 VAL 14 lone 6 93 - 6 - 8817/2.1=2 QD PHE 99 - QG2 THR 74 poor 5 51 - 10 - 10917=2 HZ2 TRP 48 - QG1 VAL 14 lone 5 79 - 6 - 8817/2.1=1, 2.8/9347=1 H ASN 20 - QG1 VAL 25 poor 5 42 - 11 - 8116/2.1=3, 6240/3.2=3...(4) QE PHE 79 - QG2 THR 74 lone 4 48 - 8 - ~9920=2, 2.2/10836=1, 10507=1 H ASN 20 - QG1 VAL 14 lone 4 92 - 4 - 8817/2.1=1 HH2 TRP 60 - QG1 VAL 25 poor 3 30 - 10 - ~659=2, ~665=1...(4) HE22 GLN 86 - QG1 VAL 14 lone 3 93 - 3 - HH2 TRP 42 - QG1 VAL 14 lone 3 96 - 3 - HE3 TRP 80 - QG2 THR 74 lone 2 51 - 5 - 5.9/10001=2 QE PHE 104 - QG1 VAL 25 lone 2 42 - 6 - QE PHE 104 - QG2 THR 74 lone 2 45 - 5 - QE PHE 79 - QG1 VAL 25 lone 2 45 - 4 - HZ PHE 10 - QG2 THR 74 lone 2 36 - 5 - HE3 TRP 60 - QG2 THR 74 lone 2 52 - 3 - HE22 GLN 86 - QG2 THR 74 lone 2 45 - 4 - HH2 TRP 42 - QG2 THR 74 lone 2 48 - 4 - HE3 TRP 80 - QG1 VAL 25 lone 2 48 - 3 - 5.9/10001=1 HZ2 TRP 48 - QG1 VAL 25 lone 1 34 - 4 - 2.8/9347=1 HE3 TRP 48 - QG1 VAL 25 lone 1 43 - 3 - HE3 TRP 60 - QG1 VAL 25 lone 1 49 - 3 - H PHE 99 - QG2 THR 74 lone 1 31 - 4 - HH2 TRP 42 - QG1 VAL 25 lone 1 45 - 2 - H ASN 20 - QG2 THR 74 lone 1 45 - 2 - HE22 GLN 86 - QG1 VAL 25 lone 1 43 - 2 - HH2 TRP 60 - QG2 THR 74 lone 1 32 - 3 - Peak 11229 from cnoeabs.peaks (1.12, 5.25, 57.13 ppm; 5.02 A): 6 out of 12 assignments used, quality = 0.87: HB VAL 14 + HA PHE 104 OK 58 100 - 58 - 4.0/10803=28...(6) HG3 LYS 13 + HA PHE 104 OK 31 79 - 40 - 5.0/10803=22, 4.9/2921=5...(8) HG2 LYS 13 + HA PHE 104 OK 31 79 - 40 - 5.0/10803=22, 4.9/2921=5...(8) HG3 ARG 66 + HA PHE 104 OK 13 98 - 13 - 2069/10803=2, 2068/3.0=1...(5) HD3 LYS 98 + HA PHE 104 OK 13 100 - 13 - 10148/5.6=2, 354/8085=2...(6) HD3 LYS 52 + HA PHE 104 OK 12 61 - 20 - 2.9/10244=3, ~1558=2...(8) HB2 LYS 98 - HA PHE 104 poor 8 82 - 10 - 10873/5.6=2, 354/8085=1 QD1 LEU 36 - HA PHE 104 lone 7 77 - 9 - 9150/3.7=1 HG LEU 51 - HA PHE 104 lone 7 99 - 7 - 1471/8085=1 HB2 LEU 51 - HA PHE 104 lone 6 96 - 6 - 1455/8085=1 QG2 THR 8 - HA PHE 104 lone 5 65 - 7 - 8030/8186=2, 8022/8181=1 QG2 THR 5 - HA PHE 104 lone 2 97 - 2 - Peak 11230 from cnoeabs.peaks (2.95, 3.78, 29.83 ppm; 6.00 A): 4 out of 11 assignments used, quality = 0.88: HB3 PHE 104 + HB3 TRP 16 OK 51 98 - 52 - 2.5/436=12, ~426=10...(11) HB2 PHE 104 + HB3 TRP 16 OK 50 97 - 52 - 2.5/436=12, ~426=10...(11) HB3 ASP 82 + HB3 TRP 16 OK 31 100 - 31 - ~10371=7, ~10381=6...(7) HE2 LYS 52 + HB3 TRP 16 OK 28 100 - 28 - 3.8/8834=10, ~1562=4...(7) HB2 ASN 71 - HB3 TRP 16 lone 9 100 - 9 - 1.8/434=2, ~2249=1 HD2 ARG 44 - HB3 TRP 16 lone 8 91 - 8 - 3.5/1261=1, 3.5/1270=1 HD3 ARG 44 - HB3 TRP 16 lone 8 90 - 8 - 3.5/1261=1, 3.5/1270=1 HB2 TRP 60 - HB3 TRP 16 lone 5 94 - 5 - HE2 LYS 31 - HB3 TRP 16 lone 4 100 - 4 - HE3 LYS 31 - HB3 TRP 16 lone 4 100 - 4 - HB3 HIS 111 - HB3 TRP 16 lone 2 100 - 2 - Peak 11231 from cnoeabs.peaks (7.16, -0.02, 15.59 ppm; 4.99 A): 3 out of 6 assignments used, quality = 0.74: QD PHE 104 + QB ALA 95 OK 48 99 - 48 - 3.8/11120=19...(7) HD1 TRP 16 + QB ALA 95 OK 44 99 - 44 - 10927=25, 5.0/10934=10...(5) QD PHE 40 + QB ALA 95 OK 11 63 - 18 - ~10132=4, 10756/2.1=3...(6) HD1 TRP 60 - QB ALA 95 poor 9 71 - 13 - 5.0/10934=2, 10696/4.8=2...(5) HE21 GLN 27 - QB ALA 95 lone 6 98 - 6 - 10696/4.8=3, 11020/11035=1 HD2 HIS 59 - QB ALA 95 lone 1 59 - 1 - Peak 11232 from cnoeabs.peaks (3.78, 2.93, 40.59 ppm; 6.00 A): 5 out of 33 assignments used, quality = 0.97: HB3 TRP 16 + HB3 PHE 104 OK 58 100 - 59 - 11230=12, 436/2.5=12...(11) HB3 TRP 16 + HB2 PHE 104 OK 58 100 - 59 - 11230=12, 436/2.5=12...(11) HB2 PHE 79 + HB3 ASP 82 OK 47 93 - 51 - ~10371=14, 10392/4.0=9...(13) HB2 SER 105 + HB2 PHE 104 OK 45 81 - 56 - ~10731=24, ~10730=15...(7) HB2 SER 105 + HB3 PHE 104 OK 45 80 - 56 - ~10731=24, ~10730=15...(7) HB3 SER 105 - HB2 PHE 104 OK 44 79 - 56 - ~10731=24, ~10730=15...(7) HB3 SER 105 - HB3 PHE 104 OK 44 79 - 56 - ~10731=24, ~10730=15...(7) HB2 PHE 79 - HB2 PHE 104 OK 43 100 - 43 - ~10931=6, 2509/4.4=5...(14) HB2 PHE 79 - HB3 PHE 104 OK 43 100 - 43 - ~10931=6, 2509/4.4=5...(14) HB3 TRP 16 - HB3 ASP 82 OK 32 93 - 34 - 11230=7, ~10371=7...(7) HA TRP 80 - HB3 ASP 82 OK 31 90 - 35 - 10980/4.3=21...(4) HA LYS 84 - HB3 ASP 82 OK 29 80 - 36 - ~10372=9, 10664/4.3=7...(6) HA TRP 80 - HB3 PHE 104 OK 20 98 - 20 - 10867/2.5=4, 2519/4.4=3...(6) HA TRP 80 - HB2 PHE 104 OK 20 98 - 20 - 10867/2.5=4, 2519/4.4=3...(6) HA LYS 84 - HB2 PHE 104 OK 13 90 - 14 - ~11267=2, ~10931=2...(4) HA LYS 84 - HB3 PHE 104 OK 13 89 - 14 - ~11267=2, ~10931=2...(4) HA ALA 73 - HB3 ASP 82 poor 10 71 - 14 - 10392/4.0=5, 7055/4.3=4 HA LYS 98 - HB2 PHE 104 lone 8 81 - 9 - 10143/4.4=1, 3.6/10373=1...(4) HA LYS 98 - HB3 PHE 104 lone 8 80 - 9 - 10143/4.4=1, 3.6/10373=1...(4) HD3 PRO 35 - HB3 PHE 104 lone 7 73 - 10 - 10867/2.5=2, ~10932=2 HD3 PRO 35 - HB2 PHE 104 lone 7 73 - 10 - 10867/2.5=2, ~10932=2 HA ARG 44 - HB2 PHE 104 lone 7 97 - 7 - HA ARG 44 - HB3 PHE 104 lone 7 97 - 7 - HA3 GLY 97 - HB3 ASP 82 lone 6 87 - 7 - 11128/4.3=2 HB2 SER 105 - HB3 ASP 82 lone 5 71 - 8 - 3.9/7294=2, 10392/4.0=1 HB3 SER 105 - HB3 ASP 82 lone 5 69 - 7 - 3.9/7294=2, 10392/4.0=1 HA ARG 44 - HB3 ASP 82 lone 5 88 - 5 - 11128/4.3=1 HA ALA 73 - HB2 PHE 104 lone 5 81 - 6 - HA ALA 73 - HB3 PHE 104 lone 5 80 - 6 - HA3 GLY 97 - HB3 PHE 104 lone 4 96 - 4 - HA3 GLY 97 - HB2 PHE 104 lone 4 96 - 4 - HD3 PRO 35 - HB3 ASP 82 lone 4 64 - 6 - 11128/4.3=2 HA LYS 98 - HB3 ASP 82 lone 4 71 - 6 - Peak 11233 from cnoeabs.peaks (1.41, 5.32, 56.62 ppm; 5.76 A): 3 out of 13 assignments used, quality = 0.98: HG13 ILE 11 + HA PHE 10 OK 88 95 - 92 - 5.0/6081=27...(30) HB3 LYS 52 + HA PHE 10 OK 66 99 - 67 - 3.4/8713=8, 4.7/123=7...(27) HG LEU 70 + HA PHE 10 OK 60 90 - 67 - 2229/3.6=9, 5.0/121=9...(19) QB ALA 47 - HA PHE 10 OK 34 90 - 38 - 6091/3.6=6, 9282/3.0=5...(11) HD3 LYS 84 - HA PHE 10 OK 33 69 - 47 - 3.0/123=7, 3.0/138=5...(25) HG3 LYS 84 - HA PHE 10 OK 32 77 - 42 - 3.8/123=6, 3.8/138=4...(24) HG LEU 17 - HA PHE 10 OK 20 90 - 22 - 4.3/8045=4, 6091/3.6=3...(4) HG2 LYS 31 - HA PHE 10 OK 17 94 - 18 - 6091/3.6=3, 3.0/8712=2...(4) QB ALA 64 - HA PHE 10 OK 14 77 - 18 - 9691/3.0=5, ~9690=3...(4) HB2 LYS 88 - HA PHE 10 lone 10 97 - 10 - HG3 LYS 31 - HA PHE 10 poor 8 67 - 12 - 3.0/8712=2, 3.0/8712=2...(4) QB ALA 57 - HA PHE 10 lone 6 65 - 9 - 3.7/125=2 QB ALA 3 - HA PHE 10 lone 3 92 - 3 - Peak 11234 from cnoeabs.peaks (1.05, 5.32, 56.62 ppm; 5.07 A): 2 out of 4 assignments used, quality = 0.94: HG12 ILE 11 + HA PHE 10 OK 89 100 - 89 - 10286=23, 5.0/6081=23...(28) QG2 THR 8 + HA PHE 10 OK 46 69 - 66 - 8042/3.0=16, 8025/3.7=12...(18) QG2 THR 33 - HA PHE 10 OK 30 71 - 42 - 6090/3.6=6, 11214/3.0=6...(14) HB3 GLN 50 - HA PHE 10 OK 17 92 - 19 - 6090/3.6=7, 157/8059=2...(6) Peak 11235 from cnoeabs.peaks (5.04, 2.66, 41.66 ppm; 5.26 A): 4 out of 12 assignments used, quality = 0.95: HA GLN 27 + HB3 PHE 10 OK 71 98 - 72 - 8045/3.0=19, 9015/2.5=17...(15) HA PHE 40 + HB3 PHE 10 OK 60 98 - 61 - 1118=10, 10284/2.5=10...(15) HA PRO 35 + HB3 PHE 10 OK 42 100 - 42 - 10941/3.0=17, ~9132=8...(6) HA PHE 40 + HB3 ASP 65 OK 32 68 - 47 - 8854/3.0=8, 1118=8...(11) HA LEU 17 - HB3 PHE 10 OK 24 98 - 24 - 8065/4.6=6, 10284/2.5=4...(6) HA LEU 17 - HE2 LYS 84 OK 12 52 - 23 - 446/3.8=3, 446/3.0=3...(10) HA PHE 40 - HE2 LYS 84 poor 6 53 - 12 - 1118=1, 3.7/5556=1...(4) HA GLN 27 - HB3 ASP 65 lone 6 68 - 8 - 8854/3.0=1 HA LEU 17 - HB3 ASP 65 lone 6 68 - 8 - 8854/3.0=3 HA PRO 35 - HB3 ASP 65 lone 5 72 - 6 - 8854/3.0=1 HA GLN 27 - HE2 LYS 84 lone 3 52 - 6 - HA PRO 35 - HE2 LYS 84 lone 2 55 - 4 - Peak 11236 from cnoeabs.peaks (5.05, 2.82, 41.66 ppm; 5.84 A): 6 out of 12 assignments used, quality = 0.94: HA GLN 27 + HB2 PHE 10 OK 63 84 - 75 - 8065/4.6=17, 9003/3.0=16...(15) HA PHE 40 + HB2 PHE 10 OK 44 85 - 51 - 11235/1.8=10, 8065/4.6=8...(11) HA PRO 35 + HB2 PHE 10 OK 43 100 - 43 - 10941/3.0=19, ~9132=10...(6) HA LEU 17 + HB2 PHE 10 OK 23 100 - 23 - 8065/4.6=7, 11235/1.8=4...(6) HA LEU 17 + HE3 LYS 84 OK 21 78 - 27 - 446/3.8=4, 446/3.0=4...(11) HA LEU 17 + HE3 LYS 52 OK 15 91 - 17 - 446/4.7=3, ~9430=2...(6) HA GLN 27 - HE3 LYS 52 poor 9 71 - 13 - 8065/6082=2, 9003/123=1...(4) HA PHE 40 - HE3 LYS 52 poor 9 73 - 12 - ~8281=3, ~10886=2, 10401/4.7=1 HA PHE 40 - HE3 LYS 84 poor 6 60 - 10 - 11235/1.8=1 HA PRO 35 - HE3 LYS 52 lone 5 90 - 6 - 10941/123=2 HA GLN 27 - HE3 LYS 84 lone 4 59 - 8 - 9003/123=1 HA PRO 35 - HE3 LYS 84 lone 4 77 - 5 - 10941/123=1 Peak 11237 from cnoeabs.peaks (2.14, 7.07, 130.15 ppm; 5.74 A): 3 out of 16 assignments used, quality = 0.95: HB3 GLU 54 + QE PHE 40 OK 85 100 - 85 - 10766/2.2=18...(18) HG2 GLU 94 + QE PHE 40 OK 43 100 - 43 - 10766/2.2=9, ~10103=8...(12) HB3 GLU 94 + QE PHE 40 OK 41 100 - 41 - 10766/2.2=8, ~10103=7...(13) HB3 GLU 54 - QE PHE 99 OK 22 81 - 27 - 9484/2.2=5, 3.0/8337=4...(9) HG12 ILE 90 - QE PHE 99 OK 17 79 - 22 - ~10914=7, ~10685=5...(5) HG12 ILE 90 - QE PHE 40 OK 17 99 - 17 - 10766/2.2=3, 1649/8337=1...(5) HB2 PRO 35 - QE PHE 40 OK 15 59 - 25 - ~5555=6, ~5555=5...(7) HG2 GLU 94 - QE PHE 99 OK 10 81 - 12 - ~9484=1, ~10729=1...(4) HB3 GLU 94 - QE PHE 99 poor 10 80 - 12 - 9484/2.2=2 HG3 GLU 63 - QE PHE 40 lone 6 80 - 7 - HG2 GLU 63 - QE PHE 40 lone 5 79 - 7 - HB2 PRO 35 - QE PHE 99 lone 3 42 - 8 - 2.3/10772=1 HG2 GLU 110 - QE PHE 40 lone 3 90 - 3 - HG3 GLU 63 - QE PHE 99 lone 2 59 - 4 - HG2 GLU 63 - QE PHE 99 lone 2 57 - 4 - HG2 GLU 110 - QE PHE 99 lone 2 68 - 2 - Peak 11238 from cnoeabs.peaks (1.46, 7.47, 115.68 ppm; 6.00 A): 2 out of 14 assignments used, quality = 0.47: HG3 LYS 58 + HZ2 TRP 16 OK 34 100 - 34 - 1.8/10295=8, 3.0/9574=8...(6) HB2 LEU 36 + HZ2 TRP 16 OK 20 100 - 20 - 9140/8.6=4, 1026/7.6=4...(5) HB3 LEU 51 - HZ2 TRP 16 poor 9 87 - 11 - ~10983=3, ~10786=2, 1458/5.0=2 HB ILE 77 - HZ2 TRP 16 lone 7 100 - 7 - 2436/10585=2, 2436/10588=2 QB ALA 45 - HZ2 TRP 16 lone 7 99 - 7 - 8297/2.5=2 HD3 LYS 13 - HZ2 TRP 16 lone 7 94 - 7 - 3.8/10295=2 HD2 LYS 13 - HZ2 TRP 16 lone 7 94 - 7 - 3.8/10295=2 HG2 PRO 43 - HZ2 TRP 16 lone 5 92 - 6 - QB ALA 57 - HZ2 TRP 16 lone 4 91 - 4 - QB ALA 47 - HZ2 TRP 16 lone 4 69 - 6 - HG13 ILE 11 - HZ2 TRP 16 lone 3 59 - 6 - 184/8.6=2, 8764/10686=1 HB2 LEU 109 - HZ2 TRP 16 lone 3 95 - 3 - HG2 LYS 31 - HZ2 TRP 16 lone 2 61 - 4 - HG LEU 70 - HZ2 TRP 16 lone 2 69 - 3 - Peak 11239 from cnoeabs.peaks (0.83, 7.19, 127.30 ppm; 5.73 A): 8 out of 17 assignments used, quality = 0.85: QD2 LEU 36 + HD1 TRP 60 OK 45 57 - 79 - ~10352=35, ~9598=16...(16) HG LEU 15 + HD1 TRP 60 OK 27 98 - 27 - 2.1/9603=11, ~9601=9...(5) QD1 ILE 67 + HD1 TRP 60 OK 22 79 - 28 - 4.2/5641=5, 9612/4.5=4...(8) QD2 LEU 17 + HD1 TRP 60 OK 17 98 - 18 - 10829=3, 2.1/10779=2...(6) QG2 VAL 102 + HD1 TRP 60 OK 16 99 - 16 - 10829=3, 2.1/10828=3...(5) QD1 LEU 17 + HD1 TRP 60 OK 15 100 - 15 - 2.1/10829=3, 2.1/10779=2...(4) HG2 LYS 52 + HD1 TRP 60 OK 10 63 - 16 - ~9598=3, 9599/2.6=3...(6) HB2 LYS 84 + HD1 TRP 60 OK 10 99 - 10 - 3.0/10779=2, 3.8/10779=1...(5) QG2 VAL 25 - HD1 TRP 60 poor 10 95 - 11 - 4.0/11082=2, 671/5.0=2 QD1 LEU 109 - HD1 TRP 60 lone 9 98 - 10 - 3.1/9604=1, 3.1/10778=1 QG2 ILE 23 - HD1 TRP 60 lone 6 82 - 7 - 9599/2.6=1 QD1 LEU 12 - HD1 TRP 60 lone 6 96 - 6 - QD1 LEU 51 - HD1 TRP 60 lone 6 82 - 7 - 3.1/9604=1 QG2 ILE 11 - HD1 TRP 60 lone 5 91 - 6 - HD2 LYS 98 - HD1 TRP 60 lone 5 63 - 8 - ~9598=2, ~9597=2, 10147/5.1=1 QG2 VAL 6 - HD1 TRP 60 lone 5 99 - 5 - ~9585=2 QG1 VAL 6 - HD1 TRP 60 lone 5 98 - 5 - ~9585=2 Peak 11240 from cnoeabs.peaks (6.74, 7.30, 119.89 ppm; 6.00 A): 0 out of 4 assignments used, low quality = 0.18: HE21 GLN 49 - HE3 TRP 80 OK 18 99 - 18 - 5.5/11172=4, 6567/4.2=4...(6) HE21 GLN 86 - HE3 TRP 80 lone 8 92 - 9 - 3.5/10973=1 HE21 GLN 89 - HE3 TRP 80 lone 4 100 - 4 - HD22 ASN 78 - HE3 TRP 80 lone 4 100 - 4 - Peak 11241 from cnoeabs.peaks (3.56, 6.88, 124.11 ppm; 6.00 A): 5 out of 7 assignments used, quality = 0.95: HD2 PRO 43 + HH2 TRP 80 OK 71 84 - 85 - 1.8/11129=36, 9247=30...(10) HB3 TRP 60 + HH2 TRP 80 OK 70 91 - 77 - ~10454=18, ~10513=15...(15) HA VAL 76 + HH2 TRP 80 OK 23 67 - 34 - 3.2/9918=10, ~10783=10...(5) HA TRP 48 + HH2 TRP 80 OK 12 84 - 14 - 3.0/10907=3, ~10902=2...(4) HA ILE 67 + HH2 TRP 80 OK 10 99 - 10 - 3.0/6870=3, ~8437=1 HA THR 74 - HH2 TRP 80 lone 8 99 - 8 - 3.2/9918=1 HA GLU 56 - HH2 TRP 80 lone 8 99 - 8 - 1208/11129=1, 9525/11242=1 Peak 11242 from cnoeabs.peaks (2.79, 6.88, 124.11 ppm; 6.00 A): 6 out of 8 assignments used, quality = 0.90: HE3 LYS 84 + HH2 TRP 80 OK 69 100 - 70 - 1.8/10906=29, ~10517=20...(10) HG2 GLN 81 + HH2 TRP 80 OK 32 98 - 33 - 10650/2.4=12...(6) HD2 ARG 66 + HH2 TRP 80 OK 24 100 - 24 - 2.8/11244=7, 10902/2.5=4...(4) HE3 LYS 52 + HH2 TRP 80 OK 17 98 - 17 - 3.0/11244=7, 10902/2.5=4 HB2 PHE 10 + HH2 TRP 80 OK 13 81 - 16 - 10902/2.5=2, 4.4/5704=2...(5) HB2 TRP 48 + HH2 TRP 80 OK 12 99 - 12 - 10902/2.5=3, 3.0/11241=2 HB2 ASN 108 - HH2 TRP 80 lone 6 97 - 6 - 10902/2.5=2 HB3 ASN 108 - HH2 TRP 80 lone 4 63 - 6 - ~10902=1, ~10517=1 Peak 11243 from cnoeabs.peaks (5.12, 6.88, 124.11 ppm; 6.00 A): 5 out of 5 assignments used, quality = 0.89: HA ASN 20 + HH2 TRP 80 OK 65 98 - 67 - ~8114=24, 10512/2.5=18...(13) HA PHE 99 + HH2 TRP 80 OK 52 98 - 53 - 10512/2.5=14...(13) HA ASP 46 + HH2 TRP 80 OK 16 99 - 16 - 9245/11129=3...(5) HA VAL 25 + HH2 TRP 80 OK 14 98 - 14 - 10512/2.5=3...(4) HA LYS 13 + HH2 TRP 80 OK 11 71 - 15 - 3.9/11244=4, 3.9/11244=4...(4) Peak 11244 from cnoeabs.peaks (1.15, 6.88, 124.11 ppm; 6.00 A): 5 out of 10 assignments used, quality = 0.63: HG3 ARG 66 + HH2 TRP 80 OK 22 91 - 24 - 2.8/11242=5, 2.9/9729=4...(5) HD3 LYS 52 + HH2 TRP 80 OK 21 100 - 21 - 3.0/11242=3, ~10902=3...(6) QD1 LEU 36 + HH2 TRP 80 OK 18 100 - 17 - 10352/9582=3...(3) HG3 LYS 13 + HH2 TRP 80 OK 14 100 - 14 - 3.0/10908=3, 3.0/10908=3...(4) HG2 LYS 13 + HH2 TRP 80 OK 14 100 - 14 - 3.0/10908=3, 3.0/10908=3...(4) HB2 LYS 98 - HH2 TRP 80 lone 9 100 - 9 - 10152/7.3=1...(3) HB VAL 14 - HH2 TRP 80 lone 7 77 - 9 - ~8818=4, 10930/9918=1 HD3 LYS 98 - HH2 TRP 80 lone 5 59 - 8 - HB2 LEU 12 - HH2 TRP 80 lone 3 81 - 4 - QG2 THR 5 - HH2 TRP 80 lone 2 93 - 2 - Peak 11245 from cnoeabs.peaks (1.15, 7.31, 132.56 ppm; 6.00 A): 3 out of 11 assignments used, quality = 0.99: HB2 LYS 98 + QD PHE 99 OK 90 100 - 90 - 1.8/10731=21...(28) HD3 LYS 52 + QD PHE 99 OK 71 98 - 72 - 9433=9, 1.8/9428=8...(26) HD3 LYS 98 + QD PHE 99 OK 59 66 - 89 - 3.5/10731=19...(26) HB VAL 14 - QD PHE 99 OK 40 82 - 48 - ~10870=15, 2.1/8817=10...(13) QD1 LEU 36 - QD PHE 99 OK 35 100 - 35 - 8240/4.5=4, 8241/2.2=4...(8) HB2 LEU 12 - QD PHE 99 OK 32 72 - 44 - 3.1/10914=9, ~10292=6...(15) HG LEU 51 - QD PHE 99 OK 30 60 - 50 - 2.1/10915=7, 4.8/10846=7...(21) HG3 ARG 66 - QD PHE 99 OK 25 94 - 26 - 1.8/10731=5, 7883/4.5=3...(5) HG3 LYS 13 - QD PHE 99 OK 24 100 - 24 - 3.0/10731=4, 4.9/10912=4...(4) HG2 LYS 13 - QD PHE 99 OK 24 100 - 24 - 3.0/10731=4, 4.9/10912=4...(4) QG2 THR 5 - QD PHE 99 lone 3 95 - 3 - Peak 11246 from cnoeabs.peaks (7.68, 7.05, 130.40 ppm; 5.08 A): 3 out of 18 assignments used, quality = 0.96: QD PHE 79 + QE PHE 99 OK 84 99 - 84 - 10846/2.2=20, 10841=20...(18) H LEU 51 + QE PHE 40 OK 51 82 - 62 - 10748/2.2=10...(17) H VAL 69 + QE PHE 99 OK 47 100 - 47 - 10846/2.2=8, 6928=7...(13) H LEU 51 - QE PHE 99 OK 38 95 - 40 - 10846/2.2=9, 11102/2.2=5...(13) H TYR 39 - QE PHE 40 OK 32 60 - 53 - ~10353=14, 4.6/8272=12...(7) H VAL 69 - QE PHE 40 OK 28 89 - 31 - 6928=4, 10748/2.2=4...(10) HE3 TRP 16 - QE PHE 99 OK 18 100 - 18 - 10846/2.2=5, 11102/2.2=3...(4) QD PHE 79 - QE PHE 40 OK 17 88 - 19 - 10748/2.2=3, 10841=3...(5) H LYS 84 - QE PHE 99 OK 16 90 - 18 - 10846/2.2=3, 11102/2.2=2...(6) HE22 GLN 96 - QE PHE 99 OK 15 59 - 25 - ~11260=4, 10958/2.2=3...(9) H TYR 39 - QE PHE 99 OK 13 73 - 17 - 4.6/8272=4, 4.6/8271=3...(6) H LYS 84 - QE PHE 40 OK 10 77 - 13 - 10748/2.2=2, 10372/4.4=2 H GLU 94 - QE PHE 40 poor 9 58 - 15 - 3.9/10885=3, 4.9/10885=3...(4) HE3 TRP 16 - QE PHE 40 lone 7 90 - 7 - 10748/2.2=2 H GLU 94 - QE PHE 99 lone 6 71 - 8 - HE22 GLN 96 - QE PHE 40 lone 3 48 - 6 - HD21 ASN 108 - QE PHE 99 lone 2 61 - 4 - HD21 ASN 108 - QE PHE 40 lone 1 49 - 2 - Peak 11247 from cnoeabs.peaks (1.37, 0.44, 23.32 ppm; 5.36 A): 5 out of 20 assignments used, quality = 1.00: HB3 LYS 52 + QD2 LEU 15 OK 77 85 - 90 - 1.8/10430=14, 10431=11...(35) HG LEU 17 + QD2 LEU 15 OK 76 98 - 78 - ~10210=18, 11251=16...(24) HG3 LYS 84 + QD2 LEU 15 OK 59 100 - 60 - 1.8/407=5, 11249/3.1=5...(28) HD3 LYS 84 + QD2 LEU 15 OK 57 100 - 57 - 11249/3.1=5, 2.9/407=5...(28) HD3 LYS 58 + QD2 LEU 15 OK 53 99 - 53 - 9551/2.1=15, ~9549=9...(11) HB2 LYS 88 - QD2 LEU 15 OK 18 91 - 19 - 1.8/8943=2, 11249/3.1=2...(5) HB3 LYS 52 - HG3 LYS 98 OK 17 28 - 62 - ~2701=6, ~2721=6...(25) QB ALA 64 - QD2 LEU 15 OK 17 100 - 17 - 9694/9702=2, 11248/2.1=1...(7) HG LEU 83 - QD2 LEU 15 OK 14 93 - 14 - 3.0/407=1, 11248/2.1=1...(4) HG3 LYS 31 - QD2 LEU 15 lone 10 100 - 10 - HD3 LYS 58 - HG3 LYS 98 poor 7 36 - 19 - 9573/4.8=3, 10441/3.0=2...(7) HG LEU 17 - HG3 LYS 98 poor 7 35 - 19 - 11251=2, ~8771=2...(7) HG3 LYS 84 - HG3 LYS 98 poor 6 37 - 15 - 5.1/9471=2, ~11181=1...(5) HB2 LYS 88 - HG3 LYS 98 poor 5 30 - 17 - ~2719=2, 3407/3.0=2...(7) HD3 LYS 84 - HG3 LYS 98 poor 4 38 - 10 - 6.2/9471=2 QB ALA 3 - QD2 LEU 15 lone 2 96 - 2 - HG3 LYS 31 - HG3 LYS 98 lone 1 38 - 3 - QB ALA 64 - HG3 LYS 98 lone 1 37 - 3 - HG LEU 83 - HG3 LYS 98 lone 1 32 - 3 - QB ALA 3 - HG3 LYS 98 lone 1 34 - 2 - Peak 11248 from cnoeabs.peaks (1.37, 0.12, 23.78 ppm; 6.00 A): 5 out of 10 assignments used, quality = 1.00: HB3 LYS 52 + QD1 LEU 15 OK 85 91 - 94 - ~10430=13, 10431/2.1=13...(37) HG LEU 17 + QD1 LEU 15 OK 82 99 - 83 - 11250=24, 2.1/10210=23...(26) HD3 LYS 58 + QD1 LEU 15 OK 72 98 - 74 - 9551=13, 3.0/9550=11...(22) HG3 LYS 84 + QD1 LEU 15 OK 64 100 - 64 - 11247/2.1=6, 11249/3.1=6...(28) HD3 LYS 84 + QD1 LEU 15 OK 64 100 - 64 - 11247/2.1=6, 11249/3.1=6...(33) HB2 LYS 88 - QD1 LEU 15 OK 21 95 - 22 - ~8943=2, 11249/3.1=2...(5) QB ALA 64 - QD1 LEU 15 OK 19 100 - 18 - 3.6/8821=2, 11247/2.1=2...(7) HG LEU 83 - QD1 LEU 15 OK 17 88 - 19 - 11249/3.1=2, 3.0/399=1...(8) HG3 LYS 31 - QD1 LEU 15 OK 13 100 - 13 - 11247/2.1=1 QB ALA 3 - QD1 LEU 15 lone 3 99 - 3 - Peak 11249 from cnoeabs.peaks (1.37, 0.96, 41.65 ppm; 5.49 A): 5 out of 10 assignments used, quality = 1.00: HB3 LYS 52 + HB2 LEU 15 OK 85 91 - 94 - 10431/3.1=12, 1.8/378=11...(41) HG LEU 17 + HB2 LEU 15 OK 75 99 - 76 - ~10210=15, 11250/3.1=15...(25) HG3 LYS 84 + HB2 LEU 15 OK 59 100 - 59 - 1.8/375=6, 11247/3.1=5...(33) HD3 LYS 84 + HB2 LEU 15 OK 57 100 - 57 - 2.9/375=5, 1.8/375=5...(33) HD3 LYS 58 + HB2 LEU 15 OK 49 98 - 50 - 9551/3.1=14, ~9549=8...(11) HB2 LYS 88 - HB2 LEU 15 OK 18 95 - 19 - ~8943=2, 11247/3.1=1...(5) HG LEU 83 - HB2 LEU 15 OK 14 88 - 16 - 3.0/375=2, 10571/1.8=1...(7) QB ALA 64 - HB2 LEU 15 OK 13 100 - 13 - 2.9/11192=2, ~9687=1...(4) HG3 LYS 31 - HB2 LEU 15 lone 8 100 - 8 - QB ALA 3 - HB2 LEU 15 lone 2 99 - 2 - Peak 11250 from cnoeabs.peaks (0.12, 1.38, 26.78 ppm; 6.00 A): 4 out of 6 assignments used, quality = 0.91: QD1 LEU 15 + HG LEU 17 OK 79 100 - 79 - 10210/2.1=23...(25) QB ALA 22 + HG LEU 17 OK 43 100 - 43 - 10210/2.1=11, 8135/5.2=7...(11) QD1 ILE 61 + HG LEU 17 OK 17 91 - 18 - 10210/2.1=3, 8375=3...(5) QD1 LEU 15 + HG13 ILE 11 OK 12 49 - 24 - ~8766=2, 2.1/11251=2...(9) QB ALA 22 - HG13 ILE 11 poor 6 48 - 12 - 8137/9211=2, ~11196=2 QD1 ILE 61 - HG13 ILE 11 lone 4 40 - 9 - 8374/2.1=1 Peak 11251 from cnoeabs.peaks (0.44, 1.38, 26.78 ppm; 4.45 A): 6 out of 12 assignments used, quality = 0.86: QD2 LEU 15 + HG LEU 17 OK 63 100 - 64 - ~10210=13, 2.1/11250=10...(23) HB2 LYS 52 + HG LEU 17 OK 25 75 - 33 - ~486=3, 1508=3, ~462=2...(18) QD1 LEU 70 + HG13 ILE 11 OK 25 40 - 62 - ~8935=15, ~174=5, ~158=4...(27) QD1 LEU 55 + HG13 ILE 11 OK 14 46 - 30 - ~647=2, ~645=1...(10) HB2 LYS 52 + HG13 ILE 11 OK 14 30 - 45 - ~8766=4, 1508=3, ~174=3...(26) QD1 LEU 55 + HG LEU 17 OK 12 99 - 12 - ~10211=1, 394/2.1=1 HG3 LYS 98 - HG LEU 17 poor 9 71 - 12 - ~2892=1, ~8771=1...(4) QD1 LEU 70 - HG LEU 17 lone 8 92 - 9 - ~8468=1 QD2 LEU 15 - HG13 ILE 11 poor 8 49 - 17 - 2.1/11250=1, ~8766=1...(4) QD2 LEU 51 - HG LEU 17 poor 8 68 - 11 - 394/2.1=1 QD2 LEU 51 - HG13 ILE 11 poor 7 27 - 26 - 9401/2.1=3, ~9400=2...(14) HG3 LYS 98 - HG13 ILE 11 lone 2 29 - 8 - Peak 11252 from cnoeabs.peaks (7.33, 2.18, 33.17 ppm; 4.38 A): 7 out of 24 assignments used, quality = 0.91: QE PHE 104 + HB VAL 102 OK 56 88 - 64 - ~10925=15, ~10923=14...(13) QD PHE 99 + HB VAL 102 OK 44 72 - 62 - 2.7/9007=11, 10916/2.1=9...(17) HZ PHE 10 + HG3 GLN 27 OK 34 98 - 35 - ~9011=10, ~10929=9...(8) H ASN 20 + HB VAL 102 OK 21 88 - 24 - 8116/2.1=5, 6241=4...(9) QD PHE 99 + HG3 GLN 27 OK 13 73 - 18 - ~11088=4, 2.7/9007=3...(5) QE PHE 104 + HG3 GLN 27 OK 12 90 - 13 - 2.2/740=3, ~731=3...(4) QE PHE 79 + HG3 GLN 27 OK 10 82 - 12 - ~9011=3, ~11090=2...(5) HE3 TRP 60 - HG3 GLN 27 poor 9 71 - 13 - 2.5/11089=5, ~11090=5 HZ PHE 10 - HB VAL 102 lone 8 96 - 8 - 11254/2.1=1 HE3 TRP 80 - HB VAL 102 poor 8 72 - 10 - ~10829=2, ~10828=2...(6) QE PHE 79 - HB VAL 102 lone 7 80 - 9 - 10196/4.0=2, 8585/2.1=1...(4) H ASN 20 - HG3 GLN 27 lone 7 90 - 8 - 8861/4.9=1, 6241=1 HZ2 TRP 48 - HG3 GLN 27 lone 7 98 - 7 - 5.0/741=2 HZ2 TRP 48 - HB VAL 102 lone 6 96 - 6 - ~9340=1, 10196/4.0=1 HE3 TRP 60 - HB VAL 102 lone 6 70 - 8 - 2.5/11089=2, ~10829=1 HE22 GLN 81 - HB VAL 102 lone 5 99 - 5 - HE22 GLN 81 - HG3 GLN 27 lone 5 100 - 4 - ~11088=1 HE22 GLN 50 - HG3 GLN 27 lone 4 94 - 5 - HZ3 TRP 42 - HB VAL 102 lone 4 99 - 4 - HE3 TRP 80 - HG3 GLN 27 lone 3 73 - 4 - ~11090=1, 2.5/11089=1 HZ3 TRP 42 - HG3 GLN 27 lone 2 100 - 2 - HE22 GLN 50 - HB VAL 102 lone 2 92 - 2 - HH2 TRP 16 - HB VAL 102 lone 2 86 - 2 - HH2 TRP 16 - HG3 GLN 27 lone 1 88 - 1 - Peak 11254 from cnoeabs.peaks (7.34, 0.84, 22.84 ppm; 3.76 A): 7 out of 24 assignments used, quality = 0.83: QE PHE 104 + QG2 VAL 102 OK 42 82 - 51 - ~10925=10, ~10923=10...(12) QD PHE 99 + QG2 VAL 102 OK 32 63 - 50 - 2.7/10216=12...(14) HE22 GLN 81 + QD2 LEU 17 OK 20 83 - 24 - ~11146=3, ~11145=3...(11) H ASN 20 + QG2 VAL 102 OK 18 82 - 22 - 8116=5, 4.1/8595=4...(7) QD PHE 99 + QD2 LEU 17 OK 14 47 - 30 - 2.7/10216=4, 2.7/10712=3...(15) H ASN 20 + QD2 LEU 17 OK 14 63 - 23 - 8116=5, 8115/3.1=4...(8) QE PHE 104 + QD2 LEU 17 OK 13 63 - 21 - 2.2/11147=3, 2.2/10829=3...(11) HZ PHE 10 - QD2 LEU 17 lone 7 74 - 9 - 2.2/10877=1, 3.8/8723=1 QE PHE 79 - QG2 VAL 102 lone 6 73 - 9 - 10509/10212=1, 10196/4.0=1 HZ2 TRP 48 - QD2 LEU 17 lone 6 74 - 8 - 10299/2.1=1, ~10824=1 HE3 TRP 80 - QG2 VAL 102 lone 6 63 - 10 - 2.5/10829=3, ~10828=1 HZ PHE 10 - QG2 VAL 102 lone 6 94 - 7 - HZ2 TRP 48 - QG2 VAL 102 lone 5 94 - 5 - HE3 TRP 60 - QG2 VAL 102 lone 5 61 - 8 - 2.5/10829=2 HE22 GLN 81 - QG2 VAL 102 lone 5 100 - 5 - HH2 TRP 16 - QG2 VAL 102 lone 4 94 - 4 - QE PHE 79 - QD2 LEU 17 lone 3 55 - 6 - HZ3 TRP 42 - QG2 VAL 102 lone 3 100 - 3 - HE3 TRP 60 - QD2 LEU 17 lone 3 45 - 6 - HE3 TRP 80 - QD2 LEU 17 lone 3 47 - 6 - 2.5/10829=1 HE22 GLN 50 - QD2 LEU 17 lone 3 79 - 3 - HH2 TRP 16 - QD2 LEU 17 lone 3 74 - 3 - HZ3 TRP 42 - QD2 LEU 17 lone 2 84 - 2 - HE22 GLN 50 - QG2 VAL 102 lone 2 98 - 2 - Peak 11255 from cnoeabs.peaks (7.26, 0.29, 21.33 ppm; 3.70 A): 5 out of 16 assignments used, quality = 0.64: H PHE 99 + QG2 VAL 76 OK 31 100 - 31 - 4.5/10168=7, 3.0/10167=5...(9) HZ PHE 79 + QG2 VAL 76 OK 19 99 - 19 - 3.8/10837=6, ~10507=3...(7) QE PHE 10 + QG2 VAL 76 OK 17 100 - 17 - 2.2/10503=4, ~9922=2...(6) HH2 TRP 42 + QG2 VAL 76 OK 13 93 - 14 - 2.5/11257=5, 4.3/10505=2 QE PHE 10 + QD2 LEU 55 OK 12 62 - 19 - 2.2/10792=4, 10793=3...(7) HE22 GLN 86 - QG2 VAL 76 lone 9 96 - 10 - 7517/2.1=2, ~7509=1, 3.5/10501=1 HE3 TRP 48 - QG2 VAL 76 lone 9 96 - 9 - 2.5/10984=2, ~10985=1, ~9923=1 HH2 TRP 60 - QD2 LEU 55 poor 8 63 - 13 - 9609/3.1=2, 8237/8248=2...(6) H PHE 99 - QD2 LEU 55 lone 6 63 - 10 - 4.5/10168=2, ~11008=1 HH2 TRP 60 - QG2 VAL 76 lone 4 100 - 4 - HE3 TRP 48 - QD2 LEU 55 lone 3 57 - 5 - 2.5/10984=1, 11078/4.5=1 HH2 TRP 42 - QD2 LEU 55 lone 3 54 - 5 - HZ3 TRP 60 - QD2 LEU 55 lone 2 33 - 7 - ~9609=1 HZ PHE 79 - QD2 LEU 55 lone 2 61 - 3 - 3.8/10837=1 HZ3 TRP 60 - QG2 VAL 76 lone 2 63 - 3 - HE22 GLN 86 - QD2 LEU 55 lone 2 57 - 3 - Peak 11256 from cnoeabs.peaks (7.67, 0.29, 21.33 ppm; 4.34 A): 4 out of 22 assignments used, quality = 0.90: QD PHE 79 + QG2 VAL 76 OK 69 97 - 71 - 10837=9, 8483/2.1=9...(24) HE3 TRP 16 + QG2 VAL 76 OK 39 99 - 40 - 8839/2.1=10, ~9915=8...(9) H LYS 84 + QG2 VAL 76 OK 30 97 - 31 - 4.5/11257=5, 4.9/8504=3...(10) HE22 GLN 96 + QG2 VAL 76 OK 24 73 - 33 - 1.7/2406=7, ~2400=5...(10) H LEU 51 - QG2 VAL 76 OK 17 88 - 20 - 8483/2.1=2, 4.6/9955=2...(6) H VAL 69 - QD2 LEU 55 OK 14 60 - 23 - 9810/2.1=7, 6922/4.7=3...(7) H VAL 69 - QG2 VAL 76 OK 13 99 - 13 - 8483/2.1=1, 9920/3.2=1 H LEU 51 - QD2 LEU 55 OK 12 49 - 24 - 10483/2.1=3, 4.6/8071=3...(10) H GLU 94 - QG2 VAL 76 OK 11 84 - 13 - 7186/3.9=4, 4.6/11257=2 H LYS 84 - QD2 LEU 55 poor 9 58 - 16 - 9489/2.1=2, 6696/4.5=2...(5) H GLU 54 - QD2 LEU 55 poor 9 35 - 25 - 6696/4.5=7, 6713/4.7=6...(5) QD PHE 79 - QD2 LEU 55 poor 8 58 - 14 - 4.5/10003=2, 10837=2...(4) H GLU 54 - QG2 VAL 76 poor 7 68 - 11 - ~8339=1, ~9925=1, 4.6/2411=1 HE22 GLN 96 - QD2 LEU 55 poor 5 39 - 14 - 6713/4.7=2, 10957/3.9=2...(5) H GLU 94 - QD2 LEU 55 lone 4 46 - 8 - 6696/4.5=2, 6713/4.7=1 HE3 TRP 16 - QD2 LEU 55 lone 3 61 - 4 - HD21 ASN 108 - QG2 VAL 76 lone 2 75 - 3 - H TYR 39 - QG2 VAL 76 lone 2 59 - 4 - HD21 ASN 20 - QG2 VAL 76 lone 2 61 - 4 - HD21 ASN 108 - QD2 LEU 55 lone 2 40 - 4 - 6713/4.7=1 H TYR 39 - QD2 LEU 55 lone 1 30 - 4 - HD21 ASN 20 - QD2 LEU 55 lone 1 32 - 2 - Peak 11257 from cnoeabs.peaks (7.51, 0.29, 21.33 ppm; 4.13 A): 4 out of 10 assignments used, quality = 0.74: H GLU 75 + QG2 VAL 76 OK 51 88 - 58 - 4.6/7080=18, 3.6/2393=7...(13) H LEU 83 + QG2 VAL 76 OK 24 97 - 25 - 7072/3.9=4, 4.7/8504=3...(10) HZ2 TRP 42 + QG2 VAL 76 OK 21 100 - 21 - 5.0/10714=4, 2.5/11255=4...(8) H ALA 95 + QG2 VAL 76 OK 11 82 - 14 - 7198/3.9=4, 4.6/2406=3 H LEU 83 - QD2 LEU 55 lone 6 58 - 10 - HZ2 TRP 42 - QD2 LEU 55 lone 4 63 - 7 - 5.0/10714=1, 10817/9972=1 H GLU 75 - QD2 LEU 55 lone 4 49 - 8 - 4.6/7080=1, 10522/4.5=1 H ALA 95 - QD2 LEU 55 lone 2 45 - 5 - 4.6/2406=1 HD22 ASN 87 - QG2 VAL 76 lone 1 59 - 2 - HD22 ASN 87 - QD2 LEU 55 lone 0 30 - 1 - Peak 11258 from cnoeabs.peaks (7.29, 3.70, 57.28 ppm; 4.59 A): 9 out of 28 assignments used, quality = 0.83: HE22 GLN 86 + HA GLN 96 OK 31 90 - 35 - 10030=9, 1.7/10138=5...(12) QE PHE 104 + HA GLN 96 OK 26 95 - 28 - 2.2/10696=9, 10130/4.8=6...(7) QD PHE 99 + HA GLN 96 OK 21 100 - 22 - 10856/4.8=8, 10730/4.2=3...(5) H ASN 20 + HA GLN 96 OK 19 95 - 20 - 8115/3.0=6, 6241/4.2=4...(6) QE PHE 79 + HA GLN 96 OK 13 98 - 14 - 10511/4.8=5, 2.2/5669=1 HZ2 TRP 48 + HA LEU 55 OK 13 68 - 19 - 9330/3.9=6, 9332/3.0=4...(6) QD PHE 99 + HA LEU 55 OK 11 87 - 12 - 10168/3.9=3, ~11008=2 HH2 TRP 60 + HA LEU 55 OK 10 52 - 20 - 9610/8380=2, 9493/3.9=2...(10) HE3 TRP 60 + HA GLN 96 OK 10 100 - 10 - 5.1/10696=2, 10916/4.2=1 H PHE 99 - HA GLN 96 poor 10 63 - 15 - 10141/3.6=7, 4.7/7244=2...(5) HZ PHE 10 - HA LEU 55 poor 9 68 - 13 - 10798/3.9=4...(6) HE3 TRP 60 - HA LEU 55 lone 8 88 - 9 - 5.1/10696=3, 9639/8380=2 HE3 TRP 80 - HA GLN 96 lone 8 100 - 8 - 10130/4.8=3 HH2 TRP 60 - HA GLN 96 poor 7 65 - 11 - 10141/3.6=2, 6.6/10696=1 HE3 TRP 48 - HA GLN 96 lone 7 90 - 8 - 10141/3.6=2 HH2 TRP 42 - HA GLN 96 lone 6 94 - 6 - 10130/4.8=2 HE22 GLN 86 - HA LEU 55 lone 5 74 - 7 - 10030=2, 1.7/10138=1 HE3 TRP 48 - HA LEU 55 lone 5 74 - 6 - 11078/3.0=2 QE PHE 104 - HA LEU 55 lone 4 80 - 5 - QE PHE 79 - HA LEU 55 lone 3 84 - 4 - HZ2 TRP 48 - HA GLN 96 lone 3 84 - 4 - H PHE 99 - HA LEU 55 lone 3 50 - 6 - ~11008=2, 9493/3.9=1 HZ PHE 10 - HA GLN 96 lone 3 84 - 3 - HE3 TRP 80 - HA LEU 55 lone 3 87 - 3 - H ASN 20 - HA LEU 55 lone 2 80 - 3 - HE22 GLN 81 - HA GLN 96 lone 2 59 - 3 - HH2 TRP 42 - HA LEU 55 lone 2 79 - 2 - HE22 GLN 81 - HA LEU 55 lone 1 47 - 2 - Peak 11265 from cnoeabs.peaks (1.88, 4.24, 60.97 ppm; 3.92 A): 9 out of 33 assignments used, quality = 0.94: HB3 LEU 12 + HA VAL 102 OK 58 98 - 59 - ~8526=9, ~10212=6...(22) HB VAL 103 + HA VAL 102 OK 41 100 - 41 - 2900/3.5=18, 2.1/8587=9...(8) HB VAL 76 + HA VAL 102 OK 31 77 - 40 - ~8505=11, ~10211=9...(11) HB2 LEU 17 + HA VAL 102 OK 30 95 - 31 - 10208/3.2=3, 7288/3.5=3...(17) HB VAL 103 + HA ILE 28 OK 16 80 - 20 - 2.1/8587=5, 8531/3.0=3...(7) HG3 PRO 35 + HA VAL 29 OK 16 58 - 28 - ~8187=6, ~8194=5...(8) HB3 GLN 96 + HA VAL 102 OK 13 100 - 13 - 2656/3.0=1, 7288/3.5=1...(4) HB3 LEU 12 + HA ILE 28 OK 11 76 - 14 - 3.9/8067=3, 1.8/11269=1 HB2 GLU 110 + HA VAL 102 OK 11 96 - 11 - 3050/3.5=2, 3.6/2876=2 HB VAL 76 - HA ILE 28 poor 9 56 - 17 - ~8141=3, 2.1/2347=2...(7) HB2 GLU 110 - HA VAL 29 poor 8 69 - 12 - 3.6/7357=1, 3053/3.0=1...(4) HB3 LEU 12 - HA VAL 29 poor 7 70 - 11 - 3.9/8067=2 HB2 LEU 17 - HA ILE 28 lone 7 73 - 10 - ~9032=1, ~6351=1 HG3 PRO 35 - HA ILE 28 poor 7 63 - 11 - ~6354=4, ~6355=3...(4) HG3 PRO 35 - HA VAL 102 lone 7 85 - 8 - HG3 GLU 56 - HA ILE 28 lone 6 70 - 8 - 1733/3.0=2, ~1726=1, ~9516=1 HB VAL 103 - HA VAL 29 lone 6 74 - 7 - 4.0/7283=2, 2.1/8587=1 HB VAL 76 - HA VAL 29 lone 5 51 - 9 - ~6371=2, ~8500=1, 2.1/2347=1 HB2 GLU 56 - HA ILE 28 lone 4 48 - 8 - ~1719=1, 1711/3.0=1 HB2 GLN 89 - HA VAL 102 lone 4 95 - 4 - HB2 LEU 17 - HA VAL 29 lone 3 67 - 5 - HB2 GLU 110 - HA ILE 28 lone 3 75 - 4 - HG3 GLU 56 - HA VAL 102 lone 3 92 - 3 - HB3 ARG 44 - HA VAL 102 lone 3 99 - 3 - HG3 GLU 56 - HA VAL 29 lone 3 64 - 4 - HB3 GLN 96 - HA VAL 29 lone 2 75 - 3 - HB3 GLN 96 - HA ILE 28 lone 2 81 - 3 - HB3 ARG 44 - HA ILE 28 lone 2 79 - 3 - HB2 GLU 56 - HA VAL 29 lone 2 44 - 4 - HB2 GLN 89 - HA ILE 28 lone 2 73 - 2 - HB2 GLU 56 - HA VAL 102 lone 2 68 - 2 - HB2 GLN 89 - HA VAL 29 lone 1 67 - 2 - HB3 ARG 44 - HA VAL 29 lone 1 73 - 2 - Peak 11266 from cnoeabs.peaks (1.14, 4.24, 60.97 ppm; 5.13 A): 4 out of 33 assignments used, quality = 0.97: HB2 LYS 98 + HA VAL 102 OK 74 99 - 74 - 2700/3.2=16, ~2710=11...(26) HD3 LYS 98 + HA VAL 102 OK 62 85 - 73 - ~2740=11, 2750/3.2=11...(27) HB VAL 14 + HA VAL 102 OK 53 96 - 55 - ~8095=13, ~8527=12...(11) HG2 LYS 13 + HA VAL 102 OK 43 99 - 43 - 8540/3.2=7, ~8797=7...(14) HG3 LYS 13 - HA VAL 102 OK 43 99 - 43 - 8540/3.2=7, ~8797=7...(14) HG3 ARG 66 - HA ILE 28 OK 39 80 - 49 - ~2060=4, ~6361=4...(25) HD3 LYS 52 - HA ILE 28 OK 38 71 - 54 - ~755=5, 1566/3.9=5...(22) HB VAL 14 - HA ILE 28 OK 26 74 - 36 - ~10770=5, 346/3.0=4...(13) QD1 LEU 36 - HA ILE 28 OK 26 78 - 33 - 9170/3.9=5, 10871/3.0=4...(13) HG LEU 51 - HA VAL 102 OK 22 81 - 28 - ~8527=4, ~10303=3...(11) HG2 LYS 13 - HA ILE 28 OK 20 78 - 26 - ~273=2, 284/3.0=2...(9) HG3 LYS 13 - HA ILE 28 OK 20 78 - 26 - ~273=2, 284/3.0=2...(9) HB2 LEU 51 - HA VAL 102 OK 17 68 - 25 - ~8527=3, ~10303=2...(13) HG LEU 51 - HA VAL 29 OK 15 54 - 27 - ~11211=4, ~11210=3...(12) HD3 LYS 52 - HA VAL 102 OK 14 93 - 15 - 1571/3.5=3, ~10710=2...(5) QD1 LEU 36 - HA VAL 102 OK 11 99 - 11 - 9164/3.0=2, 8528/3.2=1 HB2 LEU 51 - HA VAL 29 poor 9 44 - 21 - ~11211=3, ~11210=3...(10) HD3 LYS 52 - HA VAL 29 poor 8 65 - 13 - ~6370=4, ~6371=3, ~6369=1 QD1 LEU 36 - HA VAL 29 lone 7 72 - 10 - ~6369=1, 9143/8220=1 HG LEU 51 - HA ILE 28 poor 7 59 - 11 - 4.8/6615=2, ~8140=1, ~9401=1 HG3 ARG 66 - HA VAL 29 lone 5 74 - 7 - ~6370=2 HB2 LYS 98 - HA ILE 28 lone 5 80 - 7 - HG3 ARG 66 - HA VAL 102 lone 5 100 - 5 - HB2 LEU 51 - HA ILE 28 poor 5 48 - 11 - 4.0/6615=2 HG3 LYS 13 - HA VAL 29 lone 4 73 - 6 - HG2 LYS 13 - HA VAL 29 lone 4 73 - 6 - HB VAL 14 - HA VAL 29 lone 4 68 - 6 - ~6371=2 HD3 LYS 98 - HA ILE 28 lone 4 63 - 6 - HB2 LYS 98 - HA VAL 29 lone 4 74 - 5 - QG2 THR 5 - HA VAL 102 lone 3 100 - 3 - HD3 LYS 98 - HA VAL 29 lone 3 58 - 5 - QG2 THR 5 - HA ILE 28 lone 1 81 - 2 - QG2 THR 5 - HA VAL 29 lone 1 75 - 1 - Peak 11267 from cnoeabs.peaks (7.66, 7.17, 131.44 ppm; 6.00 A): 6 out of 11 assignments used, quality = 0.91: HE22 GLN 96 + QD PHE 104 OK 60 83 - 72 - 10959=21, 3.5/10964=15...(17) HE3 TRP 16 + QD PHE 104 OK 43 91 - 47 - 11270=13, 4.2/436=10...(10) QD PHE 79 + QD PHE 104 OK 39 83 - 47 - 2.2/5723=9, 10924/3.8=8...(14) H GLU 94 + QD PHE 104 OK 15 91 - 17 - 11019/11020=4...(3) H LYS 84 + QD PHE 104 OK 14 97 - 14 - 10924/3.8=2, 10377/2.5=2 H VAL 69 + QD PHE 104 OK 11 87 - 12 - 10924/3.8=4, 4.0/11142=1 HD21 ASN 20 - QD PHE 104 poor 9 74 - 12 - ~557=1, 3.5/10932=1...(5) H LEU 51 - QD PHE 104 poor 8 69 - 12 - 10924/3.8=2, ~11099=1...(4) H GLU 54 - QD PHE 104 lone 6 79 - 8 - 11019/11020=2 HE21 GLN 19 - QD PHE 104 lone 3 69 - 5 - HD21 ASN 108 - QD PHE 104 lone 3 85 - 4 - Peak 11268 from cnoeabs.peaks (4.25, 1.86, 43.12 ppm; 6.00 A): 4 out of 20 assignments used, quality = 0.99: HA VAL 102 + HB3 LEU 12 OK 89 99 - 90 - ~8526=25, ~10212=18...(25) HA ALA 24 + HB3 LEU 12 OK 66 100 - 67 - ~10846=11, ~8073=10...(15) HA LEU 109 + HB3 LEU 12 OK 58 99 - 59 - 11269/1.8=8, 8067/3.9=6...(25) HA VAL 102 + HB2 LEU 17 OK 51 86 - 59 - 8172/1.8=7, 3.2/8771=7...(27) HA ILE 28 - HB3 LEU 12 OK 32 100 - 32 - 8067/3.9=9, 11269/1.8=4...(9) HA VAL 29 - HB3 LEU 12 OK 23 96 - 24 - 8067/3.9=5, 11269/1.8=3...(9) HA ILE 28 - HB2 LEU 17 OK 20 89 - 23 - ~9032=3, ~6351=3...(6) HB THR 74 - HB3 LEU 12 OK 20 87 - 23 - 8499/3.0=4, ~8074=3...(7) HA ALA 24 - HB2 LEU 17 OK 13 88 - 15 - ~8149=2, 8148/3.1=2...(5) HA LEU 109 - HB2 LEU 17 OK 12 86 - 13 - 3001/3.1=1 HA ASN 87 - HB3 LEU 12 OK 11 79 - 14 - 3.6/10068=4, 2.9/7525=2...(4) HA ALA 47 - HB3 LEU 12 OK 11 88 - 12 - ~10905=2, 11269/1.8=1, ~8969=1 HA VAL 29 - HB2 LEU 17 poor 9 81 - 11 - 8061/8055=1, 9071/8760=1 HB THR 74 - HB2 LEU 17 poor 9 71 - 12 - 9929/1.8=2, ~9930=1, 8486/4.6=1 HA ALA 47 - HB2 LEU 17 lone 6 73 - 9 - ~10905=1, 3.6/457=1 HA3 GLY 106 - HB3 LEU 12 lone 6 95 - 7 - ~7304=3 HA SER 38 - HB3 LEU 12 lone 5 99 - 5 - HA ASN 87 - HB2 LEU 17 lone 4 64 - 7 - 3.6/10068=2, 2.9/7525=1 HA SER 38 - HB2 LEU 17 lone 3 85 - 3 - HA3 GLY 106 - HB2 LEU 17 lone 2 80 - 3 - Peak 11269 from cnoeabs.peaks (4.25, 1.18, 43.12 ppm; 6.00 A): 3 out of 10 assignments used, quality = 0.98: HA VAL 102 + HB2 LEU 12 OK 89 99 - 90 - ~8526=25, 3.2/8769=19...(27) HA ALA 24 + HB2 LEU 12 OK 66 100 - 66 - 2.1/8769=11, ~10846=11...(15) HA LEU 109 + HB2 LEU 12 OK 58 99 - 59 - 8067/3.9=6, 11268/1.8=5...(25) HA ILE 28 - HB2 LEU 12 OK 30 100 - 30 - 8067/3.9=9, 11268/1.8=3...(9) HA VAL 29 - HB2 LEU 12 OK 22 96 - 23 - 8067/3.9=5, 11268/1.8=2...(8) HB THR 74 - HB2 LEU 12 OK 19 87 - 22 - 8499/3.0=4, ~8074=3...(8) HA ASN 87 - HB2 LEU 12 OK 12 79 - 15 - 3.6/7558=4, ~7525=2...(4) HA ALA 47 - HB2 LEU 12 poor 10 88 - 11 - ~10905=2, 11268/1.8=1, ~8969=1 HA3 GLY 106 - HB2 LEU 12 lone 6 95 - 6 - ~7304=3 HA SER 38 - HB2 LEU 12 lone 5 99 - 6 - Peak 11270 from cnoeabs.peaks (7.17, 7.68, 119.93 ppm; 6.00 A): 2 out of 4 assignments used, quality = 0.99: HD1 TRP 16 + HE3 TRP 16 OK 98 98 - 100 - 5.1=100 QD PHE 104 + HE3 TRP 16 OK 47 100 - 47 - 10931=10, 10867/4.2=10...(10) HE21 GLN 27 - HE3 TRP 16 OK 13 99 - 13 - 11202/6.0=4, 426/4.2=2...(4) HD1 TRP 60 - HE3 TRP 16 lone 8 77 - 10 - 11082/5.0=2, ~8643=1...(4) Peak 11271 from cnoeabs.peaks (3.23, 0.70, 22.15 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.89: HB2 TRP 80 + QG2 VAL 21 OK 85 99 - 86 - 11272/2.1=34...(12) HD2 PRO 100 + QG2 VAL 21 OK 24 65 - 36 - 11272/2.1=12...(7) Peak 11272 from cnoeabs.peaks (3.23, 0.31, 20.01 ppm; 4.26 A): 2 out of 2 assignments used, quality = 0.72: HB2 TRP 80 + QG1 VAL 21 OK 64 100 - 65 - 11271/2.1=21...(11) HD2 PRO 100 + QG1 VAL 21 OK 22 73 - 30 - 4.5/10168=9, 3.8/8872=7...(5) Peak 11273 from cnoeabs.peaks (3.48, 0.31, 20.01 ppm; 4.19 A): 5 out of 7 assignments used, quality = 0.95: HB3 TRP 80 + QG1 VAL 21 OK 74 100 - 74 - 1.8/11272=28, ~11271=16...(13) HA ALA 95 + QG1 VAL 21 OK 59 100 - 59 - 8522/2.1=14, 2.1/585=13...(9) HA ARG 66 + QG1 VAL 21 OK 24 93 - 25 - 8422=4, 3.0/8868=3...(9) HA LEU 51 + QG1 VAL 21 OK 20 100 - 20 - 3.9/8119=3, 2428/8118=2...(5) HA PRO 43 + QG1 VAL 21 OK 15 59 - 26 - 4.8/8880=9, 4.7/8117=7 HA GLN 49 - QG1 VAL 21 lone 8 91 - 9 - HB2 SER 38 - QG1 VAL 21 lone 5 98 - 5 - Peak 11274 from cnoeabs.peaks (3.48, 0.70, 22.15 ppm; 5.94 A): 2 out of 7 assignments used, quality = 0.97: HB3 TRP 80 + QG2 VAL 21 OK 91 100 - 91 - 1.8/11271=38, ~11272=32...(11) HA ALA 95 + QG2 VAL 21 OK 71 100 - 71 - 2.1/10124=16...(11) HA LEU 51 - QG2 VAL 21 OK 27 100 - 27 - 3.9/8120=5, 11273/2.1=5...(6) HA ARG 66 - QG2 VAL 21 OK 26 93 - 27 - 11273/2.1=6, ~8868=4...(7) HA PRO 43 - QG2 VAL 21 OK 12 59 - 21 - 4.7/8869=7, 4.7/8869=7 HA GLN 49 - QG2 VAL 21 OK 12 91 - 13 - 11273/2.1=2, 2428/8870=1 HB2 SER 38 - QG2 VAL 21 lone 7 98 - 7 - 11273/2.1=1 Peak 11275 from cnoeabs.peaks (1.55, 5.31, 52.61 ppm; 5.32 A): 6 out of 14 assignments used, quality = 0.94: HG LEU 36 + HA ASP 26 OK 83 95 - 88 - 2.1/9161=24, 5.2/8547=23...(18) HG LEU 12 + HA ASP 26 OK 38 91 - 42 - 5.3/687=9, 3.0/11278=8...(8) HB3 LEU 109 + HA ASP 26 OK 14 100 - 14 - 1.8/8991=2, 3.1/8993=2 HG LEU 109 + HA ASP 26 OK 14 97 - 14 - 2.1/8993=2, 3.0/8991=1 HB3 LYS 58 + HA ASP 26 OK 12 100 - 12 - 3.0/8991=2, 1053/9161=1...(4) QB ALA 73 + HA ASP 26 OK 11 87 - 13 - 2327/11279=3...(3) QB ALA 62 - HA ASP 26 lone 6 82 - 8 - 9646/8977=2, 9646/9179=1 HB3 LYS 84 - HA ASP 26 lone 6 75 - 8 - HG13 ILE 77 - HA ASP 26 lone 6 87 - 7 - HG3 ARG 44 - HA ASP 26 lone 6 90 - 6 - 2.9/11278=1 HG2 ARG 44 - HA ASP 26 lone 5 87 - 6 - 2.9/11278=1 HB3 LEU 83 - HA ASP 26 lone 5 99 - 5 - HD2 LYS 88 - HA ASP 26 lone 3 81 - 4 - HD3 LYS 88 - HA ASP 26 lone 3 81 - 4 - Peak 11276 from cnoeabs.peaks (2.16, 5.31, 52.61 ppm; 4.83 A): 7 out of 10 assignments used, quality = 0.94: HB2 PRO 35 + HA ASP 26 OK 67 85 - 78 - 1.8/9132=30...(13) HG3 GLN 27 + HA ASP 26 OK 60 84 - 71 - 4.9/6322=21, 1.8/9005=18...(13) HB VAL 102 + HA ASP 26 OK 19 75 - 25 - 9006=6, 734/3.6=5...(7) HG12 ILE 90 + HA ASP 26 OK 16 88 - 18 - 3.0/11277=5, 2.1/9047=2...(5) HG3 GLU 63 + HA ASP 26 OK 12 97 - 13 - 6329/3.6=3, 9666/9179=1 HG2 GLU 63 + HA ASP 26 OK 12 96 - 13 - 6329/3.6=3, 9666/9179=1...(4) HB3 GLU 54 + HA ASP 26 OK 10 96 - 11 - 3.0/686=2, 9189/8992=1, ~6318=1 HG2 GLU 110 - HA ASP 26 lone 8 100 - 8 - 6329/3.6=1, 3.0/11278=1...(4) HG2 GLU 94 - HA ASP 26 lone 6 98 - 7 - 3.0/11277=1 HB3 GLU 94 - HA ASP 26 lone 6 99 - 6 - 1.8/11277=2 Peak 11277 from cnoeabs.peaks (2.02, 5.31, 52.61 ppm; 5.20 A): 0 out of 10 assignments used, low quality = 0.35: QE MET 92 - HA ASP 26 OK 25 92 - 28 - 11016/3.6=10...(5) HB ILE 90 - HA ASP 26 OK 13 75 - 17 - 3.0/11276=3, 3.2/9047=2...(5) HG3 GLN 50 - HA ASP 26 poor 9 82 - 10 - 1433/10286=2, 1432/8059=1 HB2 LYS 31 - HA ASP 26 lone 5 59 - 9 - HB2 GLN 72 - HA ASP 26 lone 5 84 - 6 - HB3 PRO 100 - HA ASP 26 lone 4 88 - 4 - HB VAL 6 - HA ASP 26 lone 4 87 - 4 - HB2 GLU 94 - HA ASP 26 lone 3 61 - 5 - 1.8/11276=1, 3.0/11276=1 HB2 TYR 39 - HA ASP 26 lone 2 94 - 2 - HB3 GLN 19 - HA ASP 26 lone 1 61 - 2 - Peak 11278 from cnoeabs.peaks (1.89, 5.31, 52.61 ppm; 5.14 A): 4 out of 11 assignments used, quality = 0.87: HG3 PRO 35 + HA ASP 26 OK 63 96 - 66 - 2.3/9132=29...(9) HB3 LEU 12 + HA ASP 26 OK 42 88 - 48 - 3.9/687=11, ~10319=8...(14) HB2 LEU 17 + HA ASP 26 OK 31 82 - 37 - 3.0/8549=7, 209/3.6=4...(14) HB VAL 103 + HA ASP 26 OK 12 96 - 12 - 8586/10801=2, 8586/10801=2 HB3 GLN 96 - HA ASP 26 lone 8 98 - 8 - 997/9132=2, 1.8/8161=1 HB2 GLU 110 - HA ASP 26 lone 8 100 - 8 - 997/9132=2, 3.0/11276=1 HB3 ARG 44 - HA ASP 26 lone 7 100 - 7 - 997/9132=1 HG3 GLU 56 - HA ASP 26 lone 4 99 - 4 - HB2 GLU 56 - HA ASP 26 lone 3 85 - 3 - HB2 GLN 89 - HA ASP 26 lone 2 82 - 3 - HG3 PRO 43 - HA ASP 26 lone 2 63 - 3 - Peak 11279 from cnoeabs.peaks (3.95, 5.31, 52.61 ppm; 5.33 A): 2 out of 3 assignments used, quality = 0.90: HB THR 33 + HA ASP 26 OK 85 100 - 85 - 9113/3.6=26, 8217/3.0=22...(15) HA LEU 70 + HA ASP 26 OK 34 100 - 34 - 8980/3.6=9, 8978/3.0=4...(12) HA3 GLY 30 - HA ASP 26 lone 6 77 - 7 - 8980/3.6=2 Peak 11280 from cnoeabs.peaks (1.56, 1.97, 31.64 ppm; 3.47 A): 9 out of 70 assignments used, quality = 0.92: HG LEU 36 + HB2 GLN 27 OK 51 100 - 51 - 2.1/8253=8, 2.1/9169=5...(20) HG LEU 36 + HB3 GLN 27 OK 51 100 - 51 - 2.1/8253=8, 2.1/9169=5...(20) HB2 ARG 66 + HB VAL 69 OK 19 63 - 30 - ~8454=5, 3.0/2031=4...(11) HG13 ILE 67 + HB VAL 69 OK 17 50 - 34 - ~2135=5, ~2119=4...(17) HG LEU 36 + HB2 LYS 31 OK 16 89 - 18 - 2.1/8253=3, 2.1/9169=2...(6) HG LEU 36 + HB VAL 69 OK 16 80 - 19 - 2.1/8253=3, 2.1/9169=2...(9) HG LEU 12 + HB VAL 69 OK 15 44 - 35 - ~9814=6, 2.1/8075=5...(15) HB3 LEU 83 + HB2 LYS 31 OK 12 87 - 13 - ~11176=2, 3.1/10574=2...(5) HB3 LYS 58 + HB2 LYS 31 OK 11 85 - 13 - 3.6/839=2, ~1767=2...(7) HB2 LEU 55 - HB VAL 69 poor 9 41 - 23 - ~8451=4, 3.1/10472=3...(9) HG13 ILE 67 - HB2 GLN 27 poor 9 71 - 12 - ~10469=2, 2124/4.6=1 HG13 ILE 67 - HB3 GLN 27 poor 8 71 - 12 - ~10469=2, 2124/4.6=1 HG LEU 12 - HB2 GLN 27 poor 8 63 - 13 - 2.1/8075=2, ~8075=1 HB2 ARG 66 - HB2 GLN 27 lone 8 87 - 9 - 3.0/2031=1 HG LEU 12 - HB3 GLN 27 poor 8 63 - 13 - 2.1/8075=2, ~8075=1 HB2 ARG 66 - HB3 GLN 27 lone 8 87 - 9 - 3.0/2031=1 QB ALA 62 - HB2 GLN 27 lone 7 99 - 7 - 9655/3.0=2 QB ALA 62 - HB3 GLN 27 lone 7 98 - 7 - 9655/3.0=2 HG3 ARG 44 - HB2 LYS 31 lone 7 88 - 8 - HG2 ARG 44 - HB2 LYS 31 lone 7 87 - 8 - HB3 LEU 83 - HB VAL 69 lone 6 78 - 8 - ~9811=1, 3.1/10574=1 HB3 LEU 109 - HB VAL 69 lone 5 77 - 7 - 3016/2.1=1 HG13 ILE 77 - HB VAL 69 lone 5 78 - 6 - ~11169=2, ~8512=1 HB3 LEU 109 - HB3 GLN 27 lone 4 99 - 4 - HB3 LEU 109 - HB2 GLN 27 lone 4 99 - 4 - QB ALA 62 - HB VAL 69 lone 4 77 - 5 - HB2 LEU 55 - HB2 GLN 27 lone 3 59 - 6 - HB2 LEU 55 - HB3 GLN 27 lone 3 59 - 6 - HB3 LYS 58 - HB2 GLN 27 lone 3 98 - 3 - HB3 LYS 58 - HB3 GLN 27 lone 3 98 - 3 - HG LEU 109 - HB VAL 69 lone 3 55 - 6 - QB ALA 62 - HB3 PRO 100 lone 3 56 - 6 - 10459/3.9=2 HB3 LYS 13 - HB2 GLN 27 lone 3 68 - 5 - 11261/4.0=1 HB3 LYS 13 - HB3 GLN 27 lone 3 67 - 5 - 11261/4.0=1 HB3 LYS 58 - HB VAL 69 lone 3 76 - 4 - HG13 ILE 67 - HB2 LYS 31 lone 3 58 - 5 - HB2 ARG 66 - HB2 LYS 31 lone 3 72 - 4 - HG LEU 109 - HB2 GLN 27 lone 3 77 - 3 - HG LEU 109 - HB3 GLN 27 lone 3 77 - 3 - QB ALA 62 - HB2 LYS 31 lone 2 86 - 3 - HB3 LEU 83 - HB2 GLN 27 lone 2 99 - 2 - HG3 ARG 44 - HB VAL 69 lone 2 79 - 3 - HB3 LEU 83 - HB3 GLN 27 lone 2 99 - 2 - HG2 ARG 44 - HB VAL 69 lone 2 78 - 3 - HG3 ARG 44 - HB2 GLN 27 lone 2 100 - 2 - HG2 ARG 44 - HB2 GLN 27 lone 2 99 - 2 - HG3 ARG 44 - HB3 GLN 27 lone 2 100 - 2 - HG2 ARG 44 - HB3 GLN 27 lone 2 99 - 2 - HG LEU 36 - HB3 PRO 100 lone 2 59 - 4 - HB3 LYS 13 - HB VAL 69 lone 2 47 - 5 - HG13 ILE 77 - HB2 LYS 31 lone 2 87 - 2 - HG13 ILE 77 - HB2 GLN 27 lone 2 99 - 2 - HG13 ILE 77 - HB3 GLN 27 lone 2 99 - 2 - HG LEU 12 - HB3 PRO 100 lone 2 30 - 5 - 224/3.9=1 HB3 LEU 109 - HB2 LYS 31 lone 1 86 - 2 - HB3 LEU 83 - HB3 PRO 100 lone 1 57 - 2 - HB2 LEU 55 - HB2 LYS 31 lone 1 47 - 3 - HG LEU 12 - HB2 LYS 31 lone 1 51 - 3 - HG3 ARG 44 - HB3 PRO 100 lone 1 58 - 2 - HG2 ARG 44 - HB3 PRO 100 lone 1 57 - 2 - HG LEU 109 - HB2 LYS 31 lone 1 63 - 1 - HB2 ARG 66 - HB3 PRO 100 lone 1 45 - 2 - HB3 LYS 13 - HB3 PRO 100 lone 1 33 - 2 - HB3 LYS 13 - HB2 LYS 31 lone 1 54 - 1 - HG13 ILE 67 - HB3 PRO 100 lone 1 35 - 2 - HB3 LYS 58 - HB3 PRO 100 lone 1 55 - 1 - HB3 LEU 109 - HB3 PRO 100 lone 0 56 - 1 - HG LEU 109 - HB3 PRO 100 lone 0 39 - 1 - HG13 ILE 77 - HB3 PRO 100 lone 0 57 - 1 - HB2 LEU 55 - HB3 PRO 100 lone 0 28 - 1 - Peak 11282 from cnoeabs.peaks (8.69, 3.61, 46.79 ppm; 6.00 A): 0 out of 2 assignments used, low quality = 0.12: H GLY 106 - HA2 GLY 30 OK 12 82 - 15 - 2.9/8205=6, ~8204=5, ~6380=2 H VAL 21 - HA2 GLY 30 lone 3 99 - 3 - Peak 11283 from cnoeabs.peaks (8.18, 3.52, 63.05 ppm; 6.00 A): 4 out of 12 assignments used, quality = 0.65: H PHE 79 + HA PRO 43 OK 34 92 - 37 - 4.1/2501=6, 4.1/2510=6...(9) H LEU 70 + HA PRO 43 OK 31 100 - 31 - 6939/3.6=10, 6942/3.6=6...(8) HE3 TRP 42 + HA PRO 43 OK 12 96 - 13 - 5.1/10713=7 H PHE 79 + HB2 SER 38 OK 12 46 - 26 - 4.1/2510=5, 4.1/2501=5...(9) H VAL 29 - HA PRO 43 lone 7 96 - 7 - 9068/3.6=1 H PHE 10 - HA PRO 43 lone 6 100 - 6 - H LEU 70 - HB2 SER 38 lone 4 54 - 7 - 6941/4.6=2 H VAL 29 - HB2 SER 38 lone 3 50 - 6 - ~1091=1 H PHE 10 - HB2 SER 38 lone 3 54 - 5 - H VAL 6 - HA PRO 43 lone 3 61 - 4 - HE3 TRP 42 - HB2 SER 38 lone 3 49 - 5 - 4.7/9246=1 H VAL 6 - HB2 SER 38 lone 1 27 - 3 - Peak 11284 from cnoeabs.peaks (7.35, 1.63, 28.67 ppm; 6.00 A): 1 out of 40 assignments used, quality = 1.00: HE22 GLN 50 + HB2 GLN 50 OK 100 100 - 100 - 4.5=100 HH2 TRP 16 - HD2 LYS 58 OK 35 96 - 36 - ~11238=8, ~9574=7...(8) HH2 TRP 16 - HB2 GLN 50 OK 31 100 - 31 - 1396/3.0=7, 6595/4.0=6...(9) HE22 GLN 50 - HD2 LYS 58 OK 30 97 - 31 - 6609=4, 9394/3.0=4...(9) HZ2 TRP 48 - HD3 LYS 31 OK 28 77 - 37 - ~9335=5, ~9335=5...(13) HZ2 TRP 48 - HD2 LYS 31 OK 28 77 - 37 - ~9335=5, ~9335=5...(13) HZ PHE 10 - HD2 LYS 58 OK 22 72 - 31 - ~9573=8, 10798/3.6=6...(8) HE22 GLN 50 - HD3 LYS 31 OK 21 100 - 20 - 3.5/1432=3, 3.5/1423=3...(7) HE22 GLN 50 - HD2 LYS 31 OK 21 100 - 20 - 3.5/1432=3, 3.5/1423=3...(7) HZ2 TRP 48 - HB2 GLN 50 OK 20 77 - 25 - 1396/3.0=4, ~9386=3...(10) HE22 GLN 81 - HD2 LYS 58 OK 16 90 - 17 - ~1815=3, ~1837=2...(7) HZ3 TRP 42 - HB2 GLN 50 OK 13 97 - 14 - 1396/3.0=2, 6595/4.0=2...(6) HZ2 TRP 48 - HG13 ILE 67 OK 13 56 - 23 - 11075/4.0=4, 2.8/9344=3...(8) HE22 GLN 81 - HB2 GLN 50 OK 13 95 - 13 - 1396/3.0=3, 6595/4.0=2...(4) HZ PHE 10 - HB2 GLN 50 OK 11 77 - 14 - ~10929=2, 1396/3.0=2...(6) HE22 GLN 50 - HG13 ILE 67 poor 9 82 - 10 - 3.5/1432=1, 3.5/1423=1...(5) HZ PHE 10 - HD2 LYS 31 poor 8 77 - 11 - ~11139=2, 2.2/9571=1, ~9571=1 HZ PHE 10 - HD3 LYS 31 poor 8 77 - 11 - ~11139=2, 2.2/9571=1, ~9571=1 HZ PHE 10 - HG13 ILE 67 poor 8 56 - 14 - ~8733=2, ~8733=2...(6) HZ2 TRP 48 - HD2 LYS 58 lone 7 72 - 10 - ~10824=1 HZ3 TRP 42 - HD2 LYS 58 lone 7 92 - 7 - 6.9/10783=2 HH2 TRP 16 - HG13 ILE 67 lone 6 81 - 7 - 10784/3.2=3 HZ3 TRP 42 - HD2 LYS 31 lone 5 97 - 5 - 6.9/10783=1 HZ3 TRP 42 - HD3 LYS 31 lone 5 97 - 5 - 6.9/10783=1 HH2 TRP 16 - HD2 LYS 31 lone 5 100 - 5 - HH2 TRP 16 - HD3 LYS 31 lone 5 100 - 5 - QE PHE 104 - HG13 ILE 67 poor 4 42 - 10 - ~11119=2, ~10862=2, ~11142=1 HZ3 TRP 42 - HG13 ILE 67 lone 4 76 - 6 - ~9732=2 HE22 GLN 81 - HD2 LYS 31 lone 4 95 - 4 - HE22 GLN 81 - HD3 LYS 31 lone 4 95 - 4 - QE PHE 104 - HD2 LYS 58 lone 3 55 - 6 - ~10859=1, ~11117=1 H ASN 20 - HB2 GLN 50 lone 3 59 - 5 - 5.0/1406=1 QE PHE 104 - HD2 LYS 31 lone 3 59 - 5 - QE PHE 104 - HD3 LYS 31 lone 3 59 - 5 - HE22 GLN 81 - HG13 ILE 67 lone 3 73 - 4 - H ASN 20 - HD2 LYS 31 lone 2 59 - 4 - H ASN 20 - HD3 LYS 31 lone 2 59 - 4 - QE PHE 104 - HB2 GLN 50 lone 2 59 - 4 - H ASN 20 - HD2 LYS 58 lone 2 55 - 3 - H ASN 20 - HG13 ILE 67 lone 1 42 - 3 - Peak 11285 from cnoeabs.peaks (0.78, 1.43, 26.43 ppm; 2.85 A): 4 out of 12 assignments used, quality = 0.96: QG2 VAL 69 + HG LEU 70 OK 64 100 - 64 - 8577/2.1=19, 8450/2.1=11...(17) HG2 LYS 52 + HG LEU 70 OK 63 98 - 64 - 9413/2.1=12...(24) HB3 LEU 55 + HG LEU 70 OK 48 99 - 48 - 1676/2.1=6, 3.1/2228=6...(23) QD1 ILE 67 + HG LEU 70 OK 42 91 - 46 - 8429/2.1=10, 10468/2.1=9...(15) QD1 ILE 11 - HG LEU 70 OK 40 97 - 42 - 8935/2.1=7, 190=5...(17) QG2 ILE 28 - HG LEU 70 OK 17 100 - 17 - 4.1/2222=2, 3.2/8552=2...(5) QG2 ILE 90 - HG LEU 70 OK 17 100 - 17 - 2.1/10682=2, ~2219=2...(4) QD2 LEU 36 - HG LEU 70 OK 16 99 - 17 - 9823/2.1=1, 9169/2.9=1...(4) QD1 ILE 23 - HG LEU 70 OK 16 84 - 19 - 8935/2.1=5, 190=2...(5) QG2 ILE 23 - HG LEU 70 OK 12 88 - 13 - ~8935=3, ~10485=1 QG1 VAL 29 - HG LEU 70 OK 10 81 - 13 - 4.2/2229=2, 8189/4.3=2...(4) QD2 LEU 109 - HG LEU 70 lone 3 84 - 4 - Peak 11286 from cnoeabs.peaks (0.89, 1.43, 26.43 ppm; 3.13 A): 5 out of 6 assignments used, quality = 0.95: QG1 VAL 69 + HG LEU 70 OK 68 100 - 68 - 8451/2.1=21, ~8577=14...(19) QG2 ILE 67 + HG LEU 70 OK 60 99 - 60 - ~10468=8, 11287/2.1=7...(27) QD1 LEU 51 + HG LEU 70 OK 39 68 - 58 - ~9410=16, ~9409=13...(15) QG2 VAL 103 + HG LEU 70 OK 19 100 - 19 - 10720=6, 2.1/10720=3...(6) QG1 VAL 103 + HG LEU 70 OK 15 91 - 17 - 2.1/10720=5, 10720=3...(4) HD2 LYS 98 - HG LEU 70 lone 5 85 - 6 - 11287/2.1=1, ~8469=1 Peak 11287 from cnoeabs.peaks (0.90, -0.14, 20.06 ppm; 3.57 A): 3 out of 6 assignments used, quality = 0.99: QG1 VAL 69 + QD2 LEU 70 OK 89 100 - 89 - 2.1/8577=31, 8451/2.1=25...(28) QG2 ILE 67 + QD2 LEU 70 OK 78 100 - 78 - 3.1/10468=17...(38) QD1 LEU 51 + QD2 LEU 70 OK 50 59 - 85 - 2.1/9410=40, 2.1/9409=27...(17) QG2 VAL 103 - QD2 LEU 70 OK 27 100 - 27 - 10720/2.1=7, ~10720=2...(10) QG1 VAL 103 - QD2 LEU 70 OK 19 85 - 22 - ~10720=4, 10720/2.1=4...(8) HD2 LYS 98 - QD2 LEU 70 OK 15 79 - 19 - 1.8/8469=2, 2741/9410=2...(5) Peak 11288 from cnoeabs.peaks (0.29, 3.47, 28.94 ppm; 5.83 A): 2 out of 3 assignments used, quality = 0.93: QG1 VAL 21 + HB3 TRP 80 OK 86 94 - 92 - 11272/1.8=35, ~11271=29...(15) QG2 VAL 76 + HB3 TRP 80 OK 53 100 - 53 - 11103/3.0=18...(11) HG2 LYS 98 - HB3 TRP 80 poor 8 59 - 13 - 3.0/10154=2, 4.9/10150=2...(4) Peak 11289 from cnoeabs.peaks (0.68, 3.24, 28.94 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.89: QG2 VAL 21 + HB2 TRP 80 OK 85 92 - 93 - 2.1/11272=37, 11271=36...(12) QD1 ILE 28 + HB2 TRP 80 OK 15 100 - 15 - 587/11272=4, 10520/5.3=4...(5) QD1 ILE 90 + HB2 TRP 80 OK 13 96 - 14 - 10681/1.8=3, 10685/4.2=2...(5) Peak 11290 from cnoeabs.peaks (9.47, 3.47, 28.94 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.97: H GLN 81 + HB3 TRP 80 OK 97 97 - 100 - 4.6=100 HE1 TRP 48 - HB3 TRP 80 OK 13 65 - 19 - 5.3/2538=6, 11291/4.2=4...(5) Peak 11291 from cnoeabs.peaks (9.47, 7.30, 119.89 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.72: H GLN 81 + HE3 TRP 80 OK 72 96 - 75 - 10356/5.9=31...(11) HE1 TRP 48 - HE3 TRP 80 poor 10 65 - 15 - 11290/4.2=4, 5.3/8631=2...(4) Peak 11293 from cnoeabs.peaks (1.24, 1.69, 35.33 ppm; 3.65 A): 3 out of 20 assignments used, quality = 0.96: HB2 LEU 83 + HB3 LYS 88 OK 82 100 - 82 - 3.1/10073=20, ~10072=12...(37) HG2 LYS 88 + HB3 LYS 88 OK 61 61 - 100 - 3.0=100 HG2 LYS 84 + HB3 LYS 88 OK 41 79 - 53 - 1.8/3415=5, 2.9/3415=3...(38) HD2 LYS 84 - HB3 LYS 88 OK 34 70 - 49 - 1.8/3415=4, 2.9/3415=4...(34) HG13 ILE 23 - HB3 LYS 88 OK 33 100 - 33 - ~3405=3, ~10076=2, 639=2...(13) HB3 LEU 15 - HB VAL 25 OK 32 91 - 35 - 382/2.1=4, ~8949=4...(18) HD2 LYS 52 - HB3 LYS 88 OK 27 99 - 27 - 1553/1.8=2, ~1564=2...(11) HG13 ILE 23 - HB VAL 25 OK 23 92 - 25 - 3.0/615=3, 639=2, ~679=2...(13) HD2 LYS 52 - HB VAL 25 OK 20 91 - 22 - ~8154=2, 1555/2.1=1...(9) HG2 LYS 88 - HB VAL 25 OK 16 53 - 30 - 1.8/3438=5, 3.0/3405=4...(15) HG12 ILE 67 - HB3 LYS 88 OK 15 98 - 16 - 3.0/10087=2, ~8431=1...(7) HB2 LEU 83 - HB VAL 25 lone 9 93 - 9 - 3.1/10073=3, 1.8/11175=1 HB3 LEU 15 - HB3 LYS 88 lone 9 99 - 9 - HG12 ILE 28 - HB VAL 25 poor 9 58 - 15 - 9021/4.4=3, 772/2.1=2...(8) HB ILE 61 - HB VAL 25 poor 7 53 - 14 - 2.1/8150=3, ~8949=3...(5) HG2 LYS 84 - HB VAL 25 lone 6 69 - 9 - HD2 LYS 84 - HB VAL 25 lone 5 60 - 8 - HG12 ILE 67 - HB VAL 25 lone 4 89 - 5 - HG12 ILE 28 - HB3 LYS 88 lone 4 68 - 5 - HB ILE 61 - HB3 LYS 88 lone 2 61 - 4 - 2.1/8150=1 Peak 5502 from cnoeabs.peaks (3.10, 6.96, 120.16 ppm; 4.38 A): 1 out of 5 assignments used, quality = 1.00: * HB2 HIS 7 + HD2 HIS 7 OK 100 100 - 100 - 4.0=100 HB3 PHE 99 - HD2 HIS 7 OK 15 97 - 16 - 3801/4.0=5, 1.8/5503=5...(4) HB3 ASN 71 - HD2 HIS 7 lone 8 100 - 8 - 86/4.0=4, 72/4.6=2, 6042/5.9=2 HB2 TRP 16 - HD2 HIS 7 lone 4 75 - 6 - 423/4.6=1, 3.0/8677=1, 86/4.0=1 HB3 ASN 87 - HD2 HIS 7 lone 4 100 - 4 - Peak 5503 from cnoeabs.peaks (3.04, 6.96, 120.16 ppm; 4.37 A): 1 out of 6 assignments used, quality = 1.00: * HB3 HIS 7 + HD2 HIS 7 OK 100 100 - 100 - 4.0=100 HB2 PHE 99 - HD2 HIS 7 OK 15 90 - 17 - 3795/4.0=5, 1.8/5502=4...(4) HB3 PHE 41 - HD2 HIS 7 lone 6 96 - 6 - 73/4.6=1, 80/4.0=1...(4) HB3 ASN 68 - HD2 HIS 7 lone 3 59 - 5 - 3.5/9785=1, 3.5/9784=1 HB2 ASN 68 - HD2 HIS 7 lone 3 59 - 5 - 3.5/9785=1, 3.5/9784=1 HE3 LYS 58 - HD2 HIS 7 lone 1 59 - 2 - Peak 5504 from cnoeabs.peaks (6.96, 6.96, 120.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 7 + HD2 HIS 7 OK 100 100 - 100 Peak 5508 from cnoeabs.peaks (5.32, 7.04, 131.16 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 10 + QD PHE 10 OK 100 100 - 100 - 3.7=100 HA ASP 26 + QD PHE 10 OK 57 99 - 58 - 6081/4.5=14, 138/2.5=11...(16) Peak 5509 from cnoeabs.peaks (2.81, 7.04, 131.16 ppm; 4.63 A): 2 out of 9 assignments used, quality = 1.00: * HB2 PHE 10 + QD PHE 10 OK 100 100 - 100 - 2.5=100 HE3 LYS 52 + QD PHE 10 OK 61 98 - 62 - ~11139=8, 123/3.7=7...(21) HE3 LYS 84 - QD PHE 10 OK 41 94 - 43 - 123/3.7=5, 1.8/5510=4...(24) HG2 GLN 81 - QD PHE 10 OK 25 65 - 38 - 10636=6, 1.8/10638=5...(13) HD2 ARG 66 - QD PHE 10 OK 22 91 - 24 - 123/3.7=2, 2.8/8721=2...(10) HB2 ASN 78 - QD PHE 10 OK 17 76 - 22 - ~9989=4, 123/3.7=2...(11) HB3 ASN 108 - QD PHE 10 OK 11 96 - 11 - 123/3.7=1, ~7339=1 HB2 TRP 48 - QD PHE 10 poor 10 75 - 13 - 4.2/5512=2, 5.3/9310=1 HB2 ASN 108 - QD PHE 10 lone 5 63 - 8 - ~7339=1 Peak 5510 from cnoeabs.peaks (2.66, 7.04, 131.16 ppm; 4.40 A): 2 out of 8 assignments used, quality = 1.00: * HB3 PHE 10 + QD PHE 10 OK 100 100 - 100 - 2.5=100 HB2 PHE 40 + QD PHE 10 OK 46 100 - 47 - 3.0/10284=8, 10379/2.2=5...(14) HB3 ASP 65 - QD PHE 10 OK 42 99 - 43 - 3.0/10466=9, 1.8/10728=8...(14) HG3 GLN 72 - QD PHE 10 OK 33 83 - 40 - 9889/4.5=5, 2319=5...(17) HB3 GLN 81 - QD PHE 10 OK 29 76 - 38 - 3.0/10636=6, 3.0/10638=4...(17) HE2 LYS 84 - QD PHE 10 OK 24 65 - 37 - 1.8/5509=5, 138/3.7=3...(20) HB2 ASP 82 - QD PHE 10 lone 9 92 - 9 - 10379/2.2=1 HB2 ASN 87 - QD PHE 10 lone 2 73 - 3 - Peak 5511 from cnoeabs.peaks (7.04, 7.04, 131.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 10 + QD PHE 10 OK 100 100 - 100 Peak 5512 from cnoeabs.peaks (7.25, 7.04, 131.16 ppm; 3.42 A): 1 out of 10 assignments used, quality = 1.00: * QE PHE 10 + QD PHE 10 OK 100 100 - 100 - 2.2=100 HH2 TRP 60 - QD PHE 10 OK 22 98 - 23 - 5664/2.2=3, ~5656=2...(11) H PHE 99 - QD PHE 10 OK 18 99 - 18 - 4.5/5709=2, 5518/3.8=2...(7) HZ3 TRP 60 - QD PHE 10 OK 15 80 - 19 - 5656/2.2=3, 5518/3.8=1...(5) HZ PHE 79 - QD PHE 10 OK 13 100 - 13 - 3.8/10841=2, 5.8/11094=1...(5) HE3 TRP 48 - QD PHE 10 OK 10 86 - 12 - 2.5/5621=1, ~5618=1, ~5618=1 HE22 GLN 86 - QD PHE 10 lone 7 86 - 8 - 10032/2.5=2, ~10033=1 HH2 TRP 42 - QD PHE 10 lone 6 80 - 7 - HZ3 TRP 80 - QD PHE 10 lone 6 73 - 8 - HD21 ASN 85 - QD PHE 10 lone 1 61 - 1 - Peak 5514 from cnoeabs.peaks (7.04, 7.25, 131.12 ppm; 3.45 A): 1 out of 8 assignments used, quality = 0.99: * QD PHE 10 + QE PHE 10 OK 99 99 - 100 - 2.2=100 QE PHE 99 - QE PHE 10 OK 27 98 - 28 - 2.2/5516=4, 4.5/3799=2...(10) HE21 GLN 81 - QE PHE 10 OK 18 97 - 19 - 1.7/5516=3, 10968/2.2=3...(7) H LYS 58 - QE PHE 10 OK 16 81 - 20 - 3.0/9568=3, 3.7/10793=2...(8) HE22 GLN 72 - QE PHE 10 OK 11 87 - 13 - 7019/4.4=2, ~7012=2...(4) QE PHE 40 - QE PHE 10 OK 10 80 - 13 - 4.4/10379=2, ~5559=2...(5) HD21 ASN 68 - QE PHE 10 poor 10 94 - 10 - 9771/4.4=2, ~6918=1 HH2 TRP 48 - QE PHE 10 poor 7 58 - 13 - 2.4/5618=2, 2.5/5516=2...(5) Peak 5515 from cnoeabs.peaks (7.25, 7.25, 131.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 10 + QE PHE 10 OK 100 100 - 100 Peak 5516 from cnoeabs.peaks (7.32, 7.25, 131.12 ppm; 3.35 A): 1 out of 12 assignments used, quality = 1.00: * HZ PHE 10 + QE PHE 10 OK 100 100 - 100 - 2.2=100 QD PHE 99 - QE PHE 10 OK 25 93 - 27 - 2.2/5514=4, 5709/2.2=4...(7) HE22 GLN 81 - QE PHE 10 OK 17 96 - 17 - 10969/2.2=3, 1.7/5514=3...(8) HE3 TRP 60 - QE PHE 10 OK 15 92 - 17 - 2.5/5656=4, 5649=2...(7) QE PHE 79 - QE PHE 10 OK 12 97 - 12 - ~10841=2, ~11098=2...(4) HZ2 TRP 48 - QE PHE 10 OK 12 100 - 12 - 5626/2.2=2, 2.5/5514=1...(4) HZ3 TRP 42 - QE PHE 10 lone 9 94 - 9 - 5596=2 HE3 TRP 80 - QE PHE 10 lone 6 93 - 6 - QE PHE 104 - QE PHE 10 lone 4 99 - 4 - H ASN 20 - QE PHE 10 lone 3 99 - 3 - HE22 GLN 50 - QE PHE 10 lone 2 72 - 2 - HH2 TRP 16 - QE PHE 10 lone 1 62 - 1 - Peak 5517 from cnoeabs.peaks (7.04, 7.32, 129.98 ppm; 5.10 A): 1 out of 8 assignments used, quality = 1.00: * QD PHE 10 + HZ PHE 10 OK 100 100 - 100 - 3.8=100 QE PHE 99 - HZ PHE 10 OK 33 98 - 34 - 5514/2.2=7, ~5516=5...(13) HE21 GLN 81 - HZ PHE 10 OK 32 98 - 33 - 5514/2.2=5, 3.5/10639=4...(12) H LYS 58 - HZ PHE 10 OK 22 82 - 27 - 3.7/10798=6, ~9568=5...(5) HD21 ASN 68 - HZ PHE 10 OK 14 95 - 15 - 9771/5.8=3, 5514/2.2=2...(6) HH2 TRP 48 - HZ PHE 10 OK 13 59 - 22 - ~5618=3, ~5618=3...(9) HE22 GLN 72 - HZ PHE 10 OK 12 88 - 14 - 7019/5.8=3, 5514/2.2=3...(5) QE PHE 40 - HZ PHE 10 OK 10 80 - 13 - 5514/2.2=3, 141/5.8=2...(6) Peak 5518 from cnoeabs.peaks (7.25, 7.32, 129.98 ppm; 3.62 A): 1 out of 10 assignments used, quality = 1.00: * QE PHE 10 + HZ PHE 10 OK 100 100 - 100 - 2.2=100 HH2 TRP 60 - HZ PHE 10 OK 18 99 - 19 - 5664/2.2=3, 5512/3.8=3...(7) H PHE 99 - HZ PHE 10 OK 18 99 - 18 - 5512/3.8=2, ~3785=2...(8) HZ3 TRP 60 - HZ PHE 10 OK 14 80 - 17 - 5656/2.2=3, 5512/3.8=2...(6) HZ PHE 79 - HZ PHE 10 OK 11 100 - 11 - 5512/3.8=2, 5677=2...(5) HE3 TRP 48 - HZ PHE 10 lone 8 87 - 9 - 5512/3.8=1, ~5618=1...(4) HH2 TRP 42 - HZ PHE 10 lone 7 80 - 8 - 5604=2 HZ3 TRP 80 - HZ PHE 10 lone 6 73 - 9 - HE22 GLN 86 - HZ PHE 10 lone 3 87 - 4 - HD21 ASN 85 - HZ PHE 10 lone 1 61 - 1 - Peak 5519 from cnoeabs.peaks (7.32, 7.32, 129.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 10 + HZ PHE 10 OK 100 100 - 100 Peak 5521 from cnoeabs.peaks (3.13, 7.15, 127.26 ppm; 6.00 A): 1 out of 9 assignments used, quality = 1.00: * HB2 TRP 16 + HD1 TRP 16 OK 100 100 - 100 - 3.9=100 HA LYS 52 - HD1 TRP 16 OK 21 95 - 22 - 6165/5.4=5, 434/3.9=5...(5) HB3 PHE 99 - HD1 TRP 16 OK 18 95 - 20 - 434/3.9=6, 8653/5.1=3...(5) HB2 HIS 7 - HD1 TRP 16 poor 10 75 - 13 - 78/4.6=3, 434/3.9=3...(4) HB3 ASN 71 - HD1 TRP 16 lone 6 87 - 7 - 434/3.9=1, 8653/5.1=1 HB3 ASN 87 - HD1 TRP 16 lone 6 84 - 7 - 434/3.9=2 HB2 TRP 42 - HD1 TRP 16 lone 3 71 - 4 - HB3 TRP 42 - HD1 TRP 16 lone 3 71 - 4 - HB3 ASP 46 - HD1 TRP 16 lone 3 75 - 4 - Peak 5522 from cnoeabs.peaks (3.78, 7.15, 127.26 ppm; 5.70 A): 2 out of 12 assignments used, quality = 1.00: * HB3 TRP 16 + HD1 TRP 16 OK 100 100 - 100 - 3.9=100 HA TRP 80 + HD1 TRP 16 OK 53 100 - 53 - 10007/5.0=18...(7) HB2 PHE 79 - HD1 TRP 16 OK 38 98 - 39 - 2503/4.6=11, 425/3.9=9...(7) HA3 GLY 97 - HD1 TRP 16 OK 11 99 - 10 - 2682/6.6=2, 10296/6.6=2...(5) HA LYS 84 - HD1 TRP 16 poor 10 82 - 12 - 3.0/10709=2, 10296/6.6=2...(7) HD3 PRO 35 - HD1 TRP 16 lone 8 82 - 9 - 6166/5.4=3, 415/4.6=1 HB2 SER 34 - HD1 TRP 16 poor 7 59 - 11 - 8229/5.4=6, 415/4.6=1 HB2 SER 105 - HD1 TRP 16 lone 6 71 - 8 - 6166/5.4=2, 425/3.9=1 HB3 SER 105 - HD1 TRP 16 lone 5 69 - 8 - 6166/5.4=2, 425/3.9=1 HA ARG 44 - HD1 TRP 16 lone 5 99 - 5 - HA ALA 73 - HD1 TRP 16 lone 5 71 - 6 - HA LYS 98 - HD1 TRP 16 lone 4 71 - 6 - Peak 5529 from cnoeabs.peaks (7.68, 7.68, 119.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 16 + HE3 TRP 16 OK 100 100 - 100 Peak 5530 from cnoeabs.peaks (7.45, 7.68, 119.97 ppm; 5.77 A): 2 out of 6 assignments used, quality = 1.00: * HZ3 TRP 16 + HE3 TRP 16 OK 100 100 - 100 - 2.5=100 HZ2 TRP 16 + HE3 TRP 16 OK 84 84 - 100 - 5.0=100 H VAL 25 - HE3 TRP 16 OK 14 100 - 14 - 4.0/8839=4, ~659=3...(4) H GLY 97 - HE3 TRP 16 OK 13 93 - 14 - ~2678=3, ~2682=3...(5) HZ2 TRP 60 - HE3 TRP 16 OK 11 95 - 11 - ~5665=2, ~5665=2...(6) HE22 GLN 89 - HE3 TRP 16 lone 5 98 - 5 - Peak 5534 from cnoeabs.peaks (7.68, 7.45, 121.04 ppm; 6.00 A): 2 out of 8 assignments used, quality = 1.00: * HE3 TRP 16 + HZ3 TRP 16 OK 100 100 - 100 - 2.5=100 QD PHE 79 + HZ3 TRP 16 OK 75 100 - 75 - ~11049=11, 10807/2.4=10...(21) H LYS 84 - HZ3 TRP 16 OK 30 89 - 34 - 4.9/10588=12...(10) H LEU 51 - HZ3 TRP 16 OK 21 96 - 22 - 10807/2.4=3, ~10983=3...(9) H VAL 69 - HZ3 TRP 16 OK 11 100 - 11 - 10807/2.4=2, 427/6.4=1...(5) H GLU 94 - HZ3 TRP 16 poor 8 69 - 11 - 10109/10934=2, 3.0/8520=2 H TYR 39 - HZ3 TRP 16 lone 5 75 - 7 - 4.6/10880=2 HD21 ASN 108 - HZ3 TRP 16 lone 3 59 - 4 - Peak 5535 from cnoeabs.peaks (7.45, 7.45, 121.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 16 + HZ3 TRP 16 OK 100 100 - 100 Peak 5537 from cnoeabs.peaks (7.36, 7.45, 121.04 ppm; 4.99 A): 1 out of 6 assignments used, quality = 1.00: * HH2 TRP 16 + HZ3 TRP 16 OK 100 100 - 100 - 2.4=100 HZ3 TRP 42 - HZ3 TRP 16 OK 13 89 - 15 - 5542/4.3=4, ~5604=2...(6) HE22 GLN 50 - HZ3 TRP 16 lone 8 99 - 8 - 5542/4.3=2, ~6605=2, 4.5/9572=1 HE22 GLN 81 - HZ3 TRP 16 lone 3 85 - 4 - HZ2 TRP 48 - HZ3 TRP 16 lone 2 61 - 3 - HZ PHE 10 - HZ3 TRP 16 lone 2 61 - 2 - Peak 5541 from cnoeabs.peaks (7.48, 7.48, 115.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 16 + HZ2 TRP 16 OK 100 100 - 100 Peak 5542 from cnoeabs.peaks (7.36, 7.48, 115.73 ppm; 4.52 A): 1 out of 6 assignments used, quality = 1.00: * HH2 TRP 16 + HZ2 TRP 16 OK 100 100 - 100 - 2.5=100 HZ3 TRP 42 - HZ2 TRP 16 OK 17 89 - 19 - 10811=4, 5537/4.3=2...(10) HE22 GLN 50 - HZ2 TRP 16 lone 8 99 - 8 - ~6605=2, 5537/4.3=1 HE22 GLN 81 - HZ2 TRP 16 lone 3 85 - 4 - HZ2 TRP 48 - HZ2 TRP 16 lone 2 61 - 3 - HZ PHE 10 - HZ2 TRP 16 lone 1 61 - 2 - Peak 5545 from cnoeabs.peaks (7.45, 7.36, 124.14 ppm; 4.09 A): 2 out of 6 assignments used, quality = 1.00: * HZ3 TRP 16 + HH2 TRP 16 OK 100 100 - 100 - 2.4=100 HZ2 TRP 16 + HH2 TRP 16 OK 84 84 - 100 - 2.5=100 H GLY 97 - HH2 TRP 16 lone 7 93 - 8 - 3.0/10296=2, ~2678=1, ~2682=1 HZ2 TRP 60 - HH2 TRP 16 lone 7 95 - 7 - ~8643=1, ~5665=1, ~5665=1 H VAL 25 - HH2 TRP 16 lone 6 100 - 5 - ~659=2 HE22 GLN 89 - HH2 TRP 16 lone 2 97 - 3 - Peak 5546 from cnoeabs.peaks (7.48, 7.36, 124.14 ppm; 4.04 A): 2 out of 5 assignments used, quality = 1.00: * HZ2 TRP 16 + HH2 TRP 16 OK 100 100 - 100 - 2.5=100 HZ3 TRP 16 + HH2 TRP 16 OK 69 69 - 100 - 2.4=100 HZ2 TRP 60 - HH2 TRP 16 lone 7 97 - 7 - ~8643=1, ~5665=1 HZ2 TRP 42 - HH2 TRP 16 lone 5 69 - 8 - 2.5/5604=2, 5.0/5589=1 H VAL 25 - HH2 TRP 16 lone 4 82 - 5 - ~659=2 Peak 5547 from cnoeabs.peaks (7.36, 7.36, 124.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 16 + HH2 TRP 16 OK 100 100 - 100 Peak 5549 from cnoeabs.peaks (2.03, 6.61, 133.02 ppm; 4.78 A): 2 out of 6 assignments used, quality = 1.00: * HB2 TYR 39 + QD TYR 39 OK 100 100 - 100 - 2.5=100 HG3 GLN 50 + QD TYR 39 OK 47 99 - 48 - 1436/2.2=8, 1097/3.7=7...(12) QE MET 92 - QD TYR 39 OK 23 100 - 23 - 11027/2.5=13, 1097/3.7=3...(5) HG2 PRO 35 - QD TYR 39 OK 10 79 - 12 - 6481/4.6=3, 1097/3.7=2...(4) HB2 GLN 49 - QD TYR 39 poor 9 83 - 11 - 6473/4.5=2, 1111/2.5=2...(4) HG2 GLN 27 - QD TYR 39 lone 2 61 - 3 - Peak 5550 from cnoeabs.peaks (2.51, 6.61, 133.02 ppm; 5.23 A): 1 out of 5 assignments used, quality = 1.00: * HB3 TYR 39 + QD TYR 39 OK 100 100 - 100 - 2.5=100 HB2 ASP 53 - QD TYR 39 OK 35 79 - 45 - 1113=12, ~10437=9...(11) HE3 LYS 13 - QD TYR 39 OK 18 85 - 21 - 8807/8147=7, 1098/3.7=3...(6) HG3 GLN 86 - QD TYR 39 OK 17 100 - 17 - 1105/2.5=3, 1098/3.7=3...(7) HG3 GLN 81 - QD TYR 39 OK 15 98 - 15 - 1105/2.5=3, 1098/3.7=3...(6) Peak 5551 from cnoeabs.peaks (6.61, 6.61, 133.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + QD TYR 39 OK 100 100 - 100 Peak 5552 from cnoeabs.peaks (6.35, 6.61, 133.02 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 39 + QD TYR 39 OK 100 100 - 100 - 2.2=100 HE21 GLN 50 - QD TYR 39 OK 19 89 - 21 - 3.5/5549=5, 6604/2.5=4...(7) Peak 5553 from cnoeabs.peaks (6.61, 6.35, 117.96 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + QE TYR 39 OK 100 100 - 100 - 2.2=100 Peak 5554 from cnoeabs.peaks (6.35, 6.35, 117.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 39 + QE TYR 39 OK 100 100 - 100 Peak 5555 from cnoeabs.peaks (5.03, 7.12, 132.45 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 40 + QD PHE 40 OK 100 100 - 100 - 3.7=100 HA PRO 35 - QD PHE 40 OK 23 93 - 24 - 1133/2.5=5, 3.6/10879=3...(8) HA GLN 27 - QD PHE 40 OK 19 100 - 19 - 9015/2.2=4, 1133/2.5=4...(5) HA LEU 17 - QD PHE 40 OK 19 85 - 22 - 6494/4.6=4, 1133/2.5=4...(9) Peak 5556 from cnoeabs.peaks (2.66, 7.12, 132.45 ppm; 3.95 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PHE 40 + QD PHE 40 OK 100 100 - 100 - 2.5=100 HB3 PHE 10 - QD PHE 40 OK 36 100 - 36 - 1134/2.5=6, 1118/3.7=5...(13) HB3 ASP 65 - QD PHE 40 OK 33 99 - 34 - 1128=6, 1134/2.5=5...(11) HB2 ASP 82 - QD PHE 40 OK 22 95 - 23 - 1128=4, 1134/2.5=4...(10) HG3 GLN 72 - QD PHE 40 OK 15 78 - 19 - 2319/2.2=2, ~2310=2...(4) HE2 LYS 84 - QD PHE 40 lone 6 71 - 8 - HB2 ASN 87 - QD PHE 40 lone 4 78 - 5 - HB3 GLN 81 - QD PHE 40 lone 3 71 - 4 - Peak 5557 from cnoeabs.peaks (3.39, 7.12, 132.45 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 40 + QD PHE 40 OK 100 100 - 100 - 2.5=100 HA ILE 77 - QD PHE 40 OK 38 100 - 38 - 1127/2.5=6, 1119/3.7=5...(11) HB3 TRP 48 - QD PHE 40 OK 21 100 - 21 - 1127/2.5=4, ~8621=3...(7) Peak 5558 from cnoeabs.peaks (7.12, 7.12, 132.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + QD PHE 40 OK 100 100 - 100 Peak 5559 from cnoeabs.peaks (7.06, 7.12, 132.45 ppm; 2.85 A): 1 out of 8 assignments used, quality = 1.00: * QE PHE 40 + QD PHE 40 OK 100 100 - 100 - 2.2=100 HZ PHE 40 - QD PHE 40 OK 38 85 - 45 - 3.8=42, 8.2/6488=2 QD PHE 10 - QD PHE 40 OK 14 89 - 16 - 2.5/5556=3, 10284/3.7=2...(5) QE PHE 99 - QD PHE 40 poor 10 95 - 10 - 5561=2 HE22 GLN 72 - QD PHE 40 lone 5 100 - 5 - HD21 ASN 68 - QD PHE 40 lone 4 99 - 4 - HH2 TRP 48 - QD PHE 40 lone 4 98 - 4 - HE21 GLN 81 - QD PHE 40 lone 1 59 - 1 - Peak 5561 from cnoeabs.peaks (7.12, 7.06, 130.20 ppm; 2.89 A): 2 out of 10 assignments used, quality = 1.00: * QD PHE 40 + QE PHE 40 OK 100 100 - 100 - 2.2=100 HZ PHE 40 + QE PHE 40 OK 69 69 - 100 - 2.2=100 QD PHE 40 - QE PHE 99 poor 10 89 - 11 - 5559=3 H LYS 98 - QE PHE 40 lone 9 96 - 10 - ~2686=1, 4.9/10769=1 H LYS 98 - QE PHE 99 poor 9 81 - 11 - 7881/6.5=2, ~10734=2...(4) HZ PHE 40 - QE PHE 99 lone 4 56 - 7 - HD2 HIS 59 - QE PHE 40 lone 2 100 - 2 - HD1 TRP 16 - QE PHE 40 lone 1 75 - 1 - HD1 TRP 16 - QE PHE 99 lone 1 61 - 2 - HD2 HIS 59 - QE PHE 99 lone 0 89 - 1 - Peak 5562 from cnoeabs.peaks (7.06, 7.06, 130.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 40 + QE PHE 40 OK 100 100 - 100 QE PHE 99 + QE PHE 99 OK 81 81 - 100 Peak 5563 from cnoeabs.peaks (7.09, 7.06, 130.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: QE PHE 40 + QE PHE 40 OK 87 87 - 100 Reference assignment not found: HZ PHE 40 - QE PHE 40 Peak 5565 from cnoeabs.peaks (7.06, 7.09, 128.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.85: HZ PHE 40 + HZ PHE 40 OK 85 85 - 100 Reference assignment not found: QE PHE 40 - HZ PHE 40 Peak 5566 from cnoeabs.peaks (7.09, 7.09, 128.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 40 + HZ PHE 40 OK 100 100 - 100 Peak 5568 from cnoeabs.peaks (2.38, 6.90, 131.10 ppm; 5.43 A): 2 out of 10 assignments used, quality = 1.00: * HB2 PHE 41 + QD PHE 41 OK 100 100 - 100 - 2.5=100 HB3 LEU 17 + QD PHE 41 OK 72 90 - 80 - 3.0/9228=18, 3.0/466=11...(21) HG2 GLU 56 - QD PHE 41 OK 27 100 - 27 - 1732/2.2=5, ~1739=4...(10) HG3 GLN 19 - QD PHE 41 OK 17 99 - 17 - ~10406=4, ~11055=2...(6) HG2 GLN 50 - QD PHE 41 OK 15 99 - 16 - 6501/4.5=3, 1142/3.7=3...(6) HG2 GLU 75 - QD PHE 41 OK 11 99 - 11 - 3.0/10926=1, 3.0/10926=1...(5) HB2 PRO 100 - QD PHE 41 lone 8 97 - 8 - 1142/3.7=1, 1158/2.5=1 HG2 GLU 54 - QD PHE 41 lone 6 63 - 9 - ~11055=2, 9467/3.7=1 HB2 GLN 81 - QD PHE 41 lone 6 82 - 7 - ~10406=1 HB2 GLU 101 - QD PHE 41 lone 4 78 - 5 - Peak 5569 from cnoeabs.peaks (3.03, 6.90, 131.10 ppm; 6.00 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PHE 41 + QD PHE 41 OK 100 100 - 100 - 2.5=100 HE3 LYS 58 - QD PHE 41 OK 38 86 - 44 - 1151/2.5=6, 1143/3.7=6...(15) HB2 PHE 99 - QD PHE 41 OK 25 99 - 25 - 1151/2.5=4, 1143/3.7=4...(8) HB3 HIS 7 - QD PHE 41 OK 24 96 - 24 - 88/2.2=3, 1151/2.5=3...(11) HB3 ASN 68 - QD PHE 41 OK 18 86 - 20 - 1151/2.5=3, 1.8/9779=3...(7) HB2 ASN 68 - QD PHE 41 OK 18 86 - 20 - 1151/2.5=3, 1.8/9779=3...(7) Peak 5570 from cnoeabs.peaks (6.90, 6.90, 131.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 41 + QD PHE 41 OK 100 100 - 100 Peak 5571 from cnoeabs.peaks (6.96, 6.90, 131.10 ppm; 3.30 A): 1 out of 9 assignments used, quality = 1.00: * QE PHE 41 + QD PHE 41 OK 100 100 - 100 - 2.2=100 H ILE 61 - QD PHE 41 OK 22 99 - 22 - 6790=6, 4.0/8382=3...(9) H ALA 57 - QD PHE 41 lone 5 96 - 5 - HD2 HIS 7 - QD PHE 41 lone 4 99 - 3 - HE22 GLN 19 - QD PHE 41 lone 3 82 - 4 - HZ PHE 99 - QD PHE 41 lone 3 75 - 3 - HZ3 TRP 48 - QD PHE 41 lone 2 86 - 3 - HE21 GLN 72 - QD PHE 41 lone 2 100 - 2 - HD22 ASN 108 - QD PHE 41 lone 2 99 - 2 - Peak 5573 from cnoeabs.peaks (6.90, 6.96, 131.04 ppm; 3.33 A): 1 out of 8 assignments used, quality = 1.00: * QD PHE 41 + QE PHE 41 OK 100 100 - 100 - 2.2=100 H LEU 17 - QE PHE 41 OK 20 94 - 21 - ~9228=4, 4.8/10830=3...(8) H TRP 60 - QE PHE 41 OK 15 85 - 18 - 6788=5, 3.6/10443=2...(5) HH2 TRP 80 - QE PHE 41 poor 9 80 - 12 - 2.5/5575=2, 5705/2.2=1 H ASP 65 - QE PHE 41 lone 9 88 - 10 - 4.0/10406=2, 6788=2 HZ PHE 99 - QE PHE 41 lone 3 80 - 4 - HE22 GLN 19 - QE PHE 41 lone 3 73 - 4 - 3.5/10406=1 HZ3 TRP 48 - QE PHE 41 lone 2 67 - 3 - Peak 5574 from cnoeabs.peaks (6.96, 6.96, 131.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 41 + QE PHE 41 OK 100 100 - 100 Peak 5575 from cnoeabs.peaks (6.83, 6.96, 131.04 ppm; 4.55 A): 1 out of 6 assignments used, quality = 1.00: * HZ PHE 41 + QE PHE 41 OK 100 100 - 100 - 2.2=100 HZ2 TRP 80 - QE PHE 41 OK 14 86 - 16 - ~11124=4, 2.5/5573=3...(6) HD1 TRP 42 - QE PHE 41 lone 7 100 - 7 - 5.9/10405=4, 11152/11151=1 HZ PHE 104 - QE PHE 41 lone 4 83 - 5 - HD21 ASN 71 - QE PHE 41 lone 3 80 - 4 - HD21 ASN 87 - QE PHE 41 lone 1 98 - 2 - Peak 5577 from cnoeabs.peaks (6.96, 6.83, 129.42 ppm; 3.89 A): 1 out of 9 assignments used, quality = 0.99: * QE PHE 41 + HZ PHE 41 OK 99 99 - 100 - 2.2=100 H ILE 61 - HZ PHE 41 OK 12 98 - 13 - 5571/3.8=4, 5.0/10790=2...(5) H ALA 57 - HZ PHE 41 lone 4 94 - 4 - HZ3 TRP 48 - HZ PHE 41 lone 3 84 - 3 - HZ PHE 99 - HZ PHE 41 lone 3 73 - 4 - HD2 HIS 7 - HZ PHE 41 lone 2 98 - 2 - HD22 ASN 108 - HZ PHE 41 lone 2 98 - 2 - HE21 GLN 72 - HZ PHE 41 lone 2 99 - 2 - HE22 GLN 19 - HZ PHE 41 lone 2 80 - 2 - Peak 5578 from cnoeabs.peaks (6.83, 6.83, 129.42 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 41 + HZ PHE 41 OK 99 99 - 100 Peak 5580 from cnoeabs.peaks (3.17, 6.83, 127.11 ppm; 6.00 A): 2 out of 8 assignments used, quality = 1.00: HB3 TRP 42 + HD1 TRP 42 OK 100 100 - 100 - 3.9=100 * HB2 TRP 42 + HD1 TRP 42 OK 100 100 - 100 - 3.9=100 HB3 ASP 46 - HD1 TRP 42 OK 14 100 - 14 - 10715/5.1=6, 1167/4.5=4 HA LYS 52 - HD1 TRP 42 OK 11 97 - 11 - 11065/10717=2...(5) HB3 ASN 85 - HD1 TRP 42 lone 8 92 - 9 - 3.5/10712=3, 1166/4.5=1 HB2 HIS 59 - HD1 TRP 42 lone 5 98 - 5 - HB3 HIS 59 - HD1 TRP 42 lone 5 96 - 5 - HB2 TRP 16 - HD1 TRP 42 lone 4 75 - 5 - 8117/10714=1 Peak 5581 from cnoeabs.peaks (3.17, 6.83, 127.11 ppm; 6.00 A): 2 out of 8 assignments used, quality = 1.00: * HB3 TRP 42 + HD1 TRP 42 OK 100 100 - 100 - 3.9=100 HB2 TRP 42 + HD1 TRP 42 OK 100 100 - 100 - 3.9=100 HB3 ASP 46 - HD1 TRP 42 OK 14 100 - 14 - 10715/5.1=5, 1167/4.5=4 HA LYS 52 - HD1 TRP 42 OK 11 96 - 11 - 11065/10717=2...(5) HB3 ASN 85 - HD1 TRP 42 lone 8 94 - 9 - 3.5/10712=3, 1166/4.5=1 HB2 HIS 59 - HD1 TRP 42 lone 5 99 - 5 - HB3 HIS 59 - HD1 TRP 42 lone 5 98 - 5 - HB2 TRP 16 - HD1 TRP 42 lone 3 71 - 5 - 8117/10714=1 Peak 5582 from cnoeabs.peaks (6.83, 6.83, 127.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 42 + HD1 TRP 42 OK 100 100 - 100 Peak 5588 from cnoeabs.peaks (8.16, 8.16, 120.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 42 + HE3 TRP 42 OK 100 100 - 100 Peak 5589 from cnoeabs.peaks (7.34, 8.16, 120.29 ppm; 6.00 A): 1 out of 12 assignments used, quality = 1.00: * HZ3 TRP 42 + HE3 TRP 42 OK 100 100 - 100 - 2.5=100 HH2 TRP 16 - HE3 TRP 42 OK 28 92 - 31 - ~10811=5, ~11057=5...(8) QE PHE 79 - HE3 TRP 42 OK 26 77 - 34 - 2.2/10805=7, 4.4/2502=5...(12) QD PHE 99 - HE3 TRP 42 OK 25 67 - 37 - 3.0/10410=8, ~10409=7...(10) H ASN 20 - HE3 TRP 42 OK 24 85 - 29 - 3.0/10410=7, ~10409=5...(8) HZ2 TRP 48 - HE3 TRP 42 OK 18 96 - 19 - 2.8/9309=4, 9338/2230=3...(10) HZ PHE 10 - HE3 TRP 42 OK 18 96 - 19 - 3.8/10282=3, 5604/4.3=2...(8) HE3 TRP 80 - HE3 TRP 42 OK 12 67 - 18 - 5.9/7156=5, 10903/5.1=5...(6) HE22 GLN 50 - HE3 TRP 42 lone 8 96 - 9 - 8297/10716=2...(3) QE PHE 104 - HE3 TRP 42 lone 8 85 - 9 - HE22 GLN 81 - HE3 TRP 42 lone 6 100 - 6 - HE3 TRP 60 - HE3 TRP 42 lone 4 65 - 5 - Peak 5593 from cnoeabs.peaks (8.16, 7.34, 121.96 ppm; 5.24 A): 1 out of 8 assignments used, quality = 1.00: * HE3 TRP 42 + HZ3 TRP 42 OK 100 100 - 100 - 2.5=100 H LEU 70 - HZ3 TRP 42 OK 29 99 - 29 - 4.0/9834=5, 3.0/9833=4...(10) H PHE 79 - HZ3 TRP 42 OK 26 100 - 26 - 4.1/11049=5, 4.1/11093=5...(7) H PHE 10 - HZ3 TRP 42 OK 10 99 - 10 - 11059/2.4=2, ~121=1, 6.5/5596=1 H VAL 29 - HZ3 TRP 42 lone 4 73 - 6 - H VAL 6 - HZ3 TRP 42 lone 4 91 - 4 - H LEU 109 - HZ3 TRP 42 lone 2 65 - 3 - H HIS 111 - HZ3 TRP 42 lone 2 81 - 2 - Peak 5594 from cnoeabs.peaks (7.34, 7.34, 121.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 42 + HZ3 TRP 42 OK 100 100 - 100 Peak 5596 from cnoeabs.peaks (7.28, 7.34, 121.96 ppm; 3.87 A): 1 out of 13 assignments used, quality = 1.00: * HH2 TRP 42 + HZ3 TRP 42 OK 100 100 - 100 - 2.4=100 QD PHE 99 - HZ3 TRP 42 OK 20 85 - 23 - 3.0/10409=4, ~10410=2...(9) H PHE 99 - HZ3 TRP 42 OK 17 93 - 18 - 3.0/10409=5, ~10410=2...(8) HE3 TRP 80 - HZ3 TRP 42 OK 14 85 - 16 - 4.7/10008=3, 5601/4.3=3...(8) QE PHE 79 - HZ3 TRP 42 OK 13 77 - 17 - 4.4/11049=3, 4.4/11093=2...(6) HZ PHE 79 - HZ3 TRP 42 OK 11 82 - 14 - 5.8/11049=2, 5.8/11093=2...(5) QE PHE 10 - HZ3 TRP 42 OK 10 84 - 12 - 5516=2, ~10282=1 H ASN 20 - HZ3 TRP 42 poor 9 68 - 13 - 3.0/10409=3, ~10410=2...(4) HH2 TRP 60 - HZ3 TRP 42 lone 5 94 - 6 - HE3 TRP 48 - HZ3 TRP 42 lone 4 100 - 4 - HE3 TRP 60 - HZ3 TRP 42 lone 4 87 - 4 - HE22 GLN 86 - HZ3 TRP 42 lone 3 100 - 3 - QE PHE 104 - HZ3 TRP 42 lone 3 68 - 4 - Peak 5600 from cnoeabs.peaks (7.51, 7.51, 114.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 42 + HZ2 TRP 42 OK 100 100 - 100 Peak 5601 from cnoeabs.peaks (7.28, 7.51, 114.90 ppm; 3.55 A): 1 out of 13 assignments used, quality = 1.00: * HH2 TRP 42 + HZ2 TRP 42 OK 100 100 - 100 - 2.5=100 HE3 TRP 80 - HZ2 TRP 42 OK 19 85 - 22 - ~10723=8, ~10777=5...(7) QD PHE 99 - HZ2 TRP 42 poor 9 85 - 11 - 5596/4.3=2, ~3799=1...(5) H PHE 99 - HZ2 TRP 42 lone 7 93 - 7 - 5596/4.3=1, ~3785=1...(4) QE PHE 79 - HZ2 TRP 42 lone 6 77 - 8 - 5596/4.3=1 HH2 TRP 60 - HZ2 TRP 42 lone 5 94 - 5 - 5605=1, ~10777=1 QE PHE 10 - HZ2 TRP 42 lone 5 84 - 6 - HZ PHE 79 - HZ2 TRP 42 lone 5 82 - 6 - HE3 TRP 60 - HZ2 TRP 42 lone 4 87 - 5 - ~10777=1 HE3 TRP 48 - HZ2 TRP 42 lone 3 100 - 3 - HE22 GLN 86 - HZ2 TRP 42 lone 3 100 - 3 - QE PHE 104 - HZ2 TRP 42 lone 3 68 - 4 - H ASN 20 - HZ2 TRP 42 lone 2 68 - 3 - Peak 5604 from cnoeabs.peaks (7.34, 7.28, 124.57 ppm; 3.52 A): 1 out of 12 assignments used, quality = 1.00: * HZ3 TRP 42 + HH2 TRP 42 OK 100 100 - 100 - 2.4=100 QD PHE 99 - HH2 TRP 42 OK 11 67 - 17 - 2.7/3799=2, 2.7/3792=2...(5) HH2 TRP 16 - HH2 TRP 42 OK 11 91 - 12 - ~10811=2, ~5542=2...(7) QE PHE 79 - HH2 TRP 42 poor 8 76 - 10 - 2.2/5671=1, 5589/4.3=1 HZ PHE 10 - HH2 TRP 42 lone 7 95 - 8 - 5518=1 H ASN 20 - HH2 TRP 42 lone 6 85 - 8 - ~10409=1, ~10409=1 HE3 TRP 80 - HH2 TRP 42 lone 6 67 - 9 - 2.5/5693=2, 10903/6.6=1 HZ2 TRP 48 - HH2 TRP 42 lone 4 95 - 4 - QE PHE 104 - HH2 TRP 42 lone 3 85 - 4 - HE22 GLN 81 - HH2 TRP 42 lone 2 100 - 2 - HE3 TRP 60 - HH2 TRP 42 lone 2 65 - 3 - HE22 GLN 50 - HH2 TRP 42 lone 2 96 - 2 - Peak 5605 from cnoeabs.peaks (7.51, 7.28, 124.57 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: * HZ2 TRP 42 + HH2 TRP 42 OK 100 100 - 100 - 2.5=100 H LEU 83 - HH2 TRP 42 lone 9 96 - 10 - 3.0/10695=2, 4.7/10587=2...(4) H ALA 95 - HH2 TRP 42 lone 6 80 - 8 - 2.9/10130=2, 2.9/8521=1 HZ2 TRP 16 - HH2 TRP 42 lone 3 59 - 6 - 2.5/5604=2, 10811/2.4=2 H GLU 75 - HH2 TRP 42 lone 2 86 - 2 - Peak 5606 from cnoeabs.peaks (7.28, 7.28, 124.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 42 + HH2 TRP 42 OK 100 100 - 100 Peak 5607 from cnoeabs.peaks (6.70, 6.70, 125.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 48 + HD1 TRP 48 OK 100 100 - 100 Peak 5613 from cnoeabs.peaks (7.27, 7.27, 120.40 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 48 + HE3 TRP 48 OK 100 100 - 100 HE3 TRP 60 - HE3 TRP 60 OK 34 34 - 100 Peak 5614 from cnoeabs.peaks (6.94, 7.27, 120.40 ppm; 4.00 A): 1 out of 22 assignments used, quality = 1.00: * HZ3 TRP 48 + HE3 TRP 48 OK 100 100 - 100 - 2.5=100 HZ PHE 99 - HE3 TRP 48 OK 25 100 - 25 - 5629/4.3=4, ~5621=3...(8) H ILE 61 - HE3 TRP 60 OK 14 30 - 47 - 4.3/1884=7, 4.3/1894=6...(14) HD22 ASN 108 - HE3 TRP 48 OK 12 96 - 12 - ~2986=2, ~7334=1...(7) H ILE 61 - HE3 TRP 48 OK 11 71 - 16 - 2.9/9297=3, 4.0/8383=2...(5) HE21 GLN 72 - HE3 TRP 48 OK 11 94 - 11 - 5629/4.3=2, ~5621=2...(4) H LEU 17 - HE3 TRP 48 lone 7 95 - 7 - HZ3 TRP 48 - HE3 TRP 60 poor 6 51 - 12 - 5618=2, 10821/4.2=1...(4) QE PHE 41 - HE3 TRP 48 lone 3 81 - 4 - HE22 GLN 19 - HE3 TRP 48 lone 3 100 - 3 - HE22 GLN 19 - HE3 TRP 60 lone 2 51 - 5 - H ALA 57 - HE3 TRP 48 lone 2 59 - 4 - QE PHE 41 - HE3 TRP 60 lone 2 35 - 5 - 5573/5.4=1 HZ PHE 99 - HE3 TRP 60 lone 2 50 - 3 - H LEU 17 - HE3 TRP 60 lone 2 45 - 4 - QD PHE 41 - HE3 TRP 48 lone 1 61 - 2 - HD2 HIS 7 - HE3 TRP 48 lone 1 95 - 1 - HE21 GLN 72 - HE3 TRP 60 lone 1 44 - 3 - H ALA 57 - HE3 TRP 60 lone 1 24 - 5 - HD22 ASN 108 - HE3 TRP 60 lone 1 45 - 1 - QD PHE 41 - HE3 TRP 60 lone 1 25 - 2 - 9582/5.3=1 HD2 HIS 7 - HE3 TRP 60 lone 1 45 - 1 - Peak 5618 from cnoeabs.peaks (7.27, 6.94, 121.94 ppm; 3.99 A): 1 out of 11 assignments used, quality = 1.00: * HE3 TRP 48 + HZ3 TRP 48 OK 100 100 - 100 - 2.5=100 QE PHE 10 - HZ3 TRP 48 OK 16 91 - 18 - 2.2/5621=3, 5514/2.4=2...(9) QD PHE 99 - HZ3 TRP 48 OK 14 77 - 19 - 2.2/5713=6, 5709/2.4=3 H PHE 99 - HZ3 TRP 48 OK 14 97 - 14 - 7881/2.4=3, 4.2/9337=3...(4) QE PHE 79 - HZ3 TRP 48 OK 11 68 - 17 - 2.2/10840=4, 4.4/9992=3...(5) HZ PHE 79 - HZ3 TRP 48 OK 11 90 - 13 - 3.8/10840=3, 5.8/9992=2...(5) HH2 TRP 60 - HZ3 TRP 48 OK 10 98 - 10 - 10832/6.6=2, ~5656=1 HE3 TRP 60 - HZ3 TRP 48 poor 8 79 - 11 - 5614=1, 4.2/1898=1...(4) HH2 TRP 42 - HZ3 TRP 48 lone 5 100 - 5 - HE3 TRP 80 - HZ3 TRP 48 lone 5 77 - 6 - 5.3/11124=1 HE22 GLN 86 - HZ3 TRP 48 lone 4 100 - 4 - Peak 5619 from cnoeabs.peaks (6.94, 6.94, 121.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 48 + HZ3 TRP 48 OK 100 100 - 100 Peak 5621 from cnoeabs.peaks (7.07, 6.94, 121.94 ppm; 3.89 A): 1 out of 8 assignments used, quality = 1.00: * HH2 TRP 48 + HZ3 TRP 48 OK 100 100 - 100 - 2.4=100 QE PHE 99 - HZ3 TRP 48 OK 34 84 - 41 - 5713=7, 5626/4.3=4...(16) HE22 GLN 72 - HZ3 TRP 48 OK 17 97 - 17 - 7020=2, ~5629=2, ~5629=2...(9) QD PHE 10 - HZ3 TRP 48 OK 16 73 - 22 - 2.2/5618=3, 2.5/9444=2...(8) HD21 ASN 68 - HZ3 TRP 48 OK 13 92 - 14 - 9784=5, 1.7/9785=4 H LYS 98 - HZ3 TRP 48 poor 9 71 - 13 - 3.8/9337=3, 10142/2.5=3...(6) QE PHE 40 - HZ3 TRP 48 lone 7 99 - 7 - 5713=1 HZ PHE 40 - HZ3 TRP 48 lone 5 96 - 5 - Peak 5624 from cnoeabs.peaks (6.94, 7.32, 114.28 ppm; 5.10 A): 1 out of 11 assignments used, quality = 1.00: * HZ3 TRP 48 + HZ2 TRP 48 OK 100 100 - 100 - 4.3=100 HZ PHE 99 - HZ2 TRP 48 OK 31 100 - 31 - 5629/2.5=8, 2.2/5626=7...(8) H ILE 61 - HZ2 TRP 48 OK 16 71 - 22 - 4.3/11075=3, 2.9/9634=3...(11) HE21 GLN 72 - HZ2 TRP 48 OK 13 94 - 14 - 5629/2.5=4, 1.7/5626=3...(4) HD22 ASN 108 - HZ2 TRP 48 OK 12 96 - 13 - 5629/2.5=3, 3.5/10892=2...(6) H LEU 17 - HZ2 TRP 48 OK 12 95 - 13 - 4.0/8541=2, 5.2/10299=2...(4) HE22 GLN 19 - HZ2 TRP 48 lone 8 100 - 7 - H ALA 57 - HZ2 TRP 48 lone 5 59 - 8 - 3.6/11075=2 QE PHE 41 - HZ2 TRP 48 lone 4 81 - 5 - QD PHE 41 - HZ2 TRP 48 lone 3 61 - 5 - HD2 HIS 7 - HZ2 TRP 48 lone 2 95 - 3 - Peak 5625 from cnoeabs.peaks (7.32, 7.32, 114.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 48 + HZ2 TRP 48 OK 100 100 - 100 Peak 5626 from cnoeabs.peaks (7.07, 7.32, 114.28 ppm; 3.45 A): 1 out of 8 assignments used, quality = 1.00: * HH2 TRP 48 + HZ2 TRP 48 OK 100 100 - 100 - 2.5=100 QE PHE 99 - HZ2 TRP 48 OK 26 84 - 31 - 5711=4, 5621/4.3=3...(13) QD PHE 10 - HZ2 TRP 48 OK 10 73 - 14 - 9310/2.8=2, 2.2/5516=2 HE22 GLN 72 - HZ2 TRP 48 lone 9 97 - 9 - ~5629=2, ~5629=2...(4) QE PHE 40 - HZ2 TRP 48 lone 7 99 - 7 - 9310/2.8=1 H LYS 98 - HZ2 TRP 48 lone 7 71 - 10 - 3.8/9336=2, ~2686=1 HD21 ASN 68 - HZ2 TRP 48 lone 5 92 - 6 - 9784/4.3=2 HZ PHE 40 - HZ2 TRP 48 lone 5 96 - 5 - 9310/2.8=1 Peak 5629 from cnoeabs.peaks (6.94, 7.07, 124.04 ppm; 3.58 A): 1 out of 11 assignments used, quality = 1.00: * HZ3 TRP 48 + HH2 TRP 48 OK 100 100 - 100 - 2.4=100 HZ PHE 99 - HH2 TRP 48 OK 29 100 - 30 - 5715=5, 3.8/5630=4...(12) HE21 GLN 72 - HH2 TRP 48 OK 14 94 - 15 - 7012=2, ~5621=2, ~5621=2...(8) HD22 ASN 108 - HH2 TRP 48 OK 11 96 - 11 - ~7334=1, ~2986=1...(4) H ILE 61 - HH2 TRP 48 lone 5 71 - 7 - 5624/2.5=1, 4.3/9335=1 H LEU 17 - HH2 TRP 48 lone 5 95 - 5 - QE PHE 41 - HH2 TRP 48 lone 3 80 - 3 - HE22 GLN 19 - HH2 TRP 48 lone 2 100 - 2 - QD PHE 41 - HH2 TRP 48 lone 1 61 - 2 - H ALA 57 - HH2 TRP 48 lone 1 59 - 2 - HD2 HIS 7 - HH2 TRP 48 lone 1 95 - 1 - Peak 5630 from cnoeabs.peaks (7.32, 7.07, 124.04 ppm; 3.33 A): 1 out of 12 assignments used, quality = 1.00: * HZ2 TRP 48 + HH2 TRP 48 OK 100 100 - 100 - 2.5=100 QD PHE 99 - HH2 TRP 48 OK 25 93 - 27 - 5709=4, 3.8/5629=3...(12) HZ PHE 10 - HH2 TRP 48 lone 10 100 - 10 - 2.2/5514=1, ~5618=1, ~5618=1 QE PHE 79 - HH2 TRP 48 lone 9 97 - 9 - ~10840=2 HZ3 TRP 42 - HH2 TRP 48 lone 4 96 - 5 - QE PHE 104 - HH2 TRP 48 lone 4 99 - 4 - HE3 TRP 60 - HH2 TRP 48 lone 4 92 - 4 - 4.2/9335=1 HE3 TRP 80 - HH2 TRP 48 lone 3 93 - 3 - HE22 GLN 81 - HH2 TRP 48 lone 2 97 - 2 - HE22 GLN 50 - HH2 TRP 48 lone 2 75 - 3 - H ASN 20 - HH2 TRP 48 lone 2 99 - 2 - HH2 TRP 16 - HH2 TRP 48 lone 1 65 - 1 - Peak 5631 from cnoeabs.peaks (7.07, 7.07, 124.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 48 + HH2 TRP 48 OK 100 100 - 100 Peak 5632 from cnoeabs.peaks (4.21, 7.12, 119.26 ppm; 5.24 A): 1 out of 10 assignments used, quality = 1.00: * HA HIS 59 + HD2 HIS 59 OK 100 100 - 100 - 4.5=100 HA ALA 47 - HD2 HIS 59 OK 11 93 - 12 - 9288=4, 2.1/9289=3 HA GLN 72 - HD2 HIS 59 lone 3 75 - 5 - 1856/3.9=2, 1863/3.9=2 HA VAL 102 - HD2 HIS 59 lone 3 71 - 4 - HA ALA 62 - HD2 HIS 59 lone 2 88 - 3 - HA SER 38 - HD2 HIS 59 lone 2 75 - 3 - HB THR 74 - HD2 HIS 59 lone 2 94 - 2 - HA VAL 29 - HD2 HIS 59 lone 2 84 - 2 - HB THR 5 - HD2 HIS 59 lone 2 92 - 2 - HA3 GLY 106 - HD2 HIS 59 lone 1 85 - 2 - Peak 5633 from cnoeabs.peaks (3.18, 7.12, 119.26 ppm; 4.61 A): 2 out of 7 assignments used, quality = 1.00: * HB2 HIS 59 + HD2 HIS 59 OK 100 100 - 100 - 3.9=100 HB3 HIS 59 + HD2 HIS 59 OK 100 100 - 100 - 3.9=100 HB3 ASP 46 - HD2 HIS 59 lone 1 98 - 1 - HB2 TRP 42 - HD2 HIS 59 lone 1 99 - 1 - HB3 TRP 42 - HD2 HIS 59 lone 1 99 - 1 - HA LYS 52 - HD2 HIS 59 lone 1 82 - 2 - HB3 ASN 85 - HD2 HIS 59 lone 1 100 - 1 - Peak 5634 from cnoeabs.peaks (3.18, 7.12, 119.26 ppm; 4.61 A): 2 out of 7 assignments used, quality = 1.00: * HB3 HIS 59 + HD2 HIS 59 OK 100 100 - 100 - 3.9=100 HB2 HIS 59 + HD2 HIS 59 OK 100 100 - 100 - 3.9=100 HB3 ASP 46 - HD2 HIS 59 lone 1 96 - 1 - HB2 TRP 42 - HD2 HIS 59 lone 1 98 - 1 - HB3 TRP 42 - HD2 HIS 59 lone 1 98 - 1 - HB3 ASN 85 - HD2 HIS 59 lone 1 100 - 1 - HA LYS 52 - HD2 HIS 59 lone 1 79 - 2 - Peak 5635 from cnoeabs.peaks (7.12, 7.12, 119.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 59 + HD2 HIS 59 OK 100 100 - 100 Peak 5639 from cnoeabs.peaks (4.51, 7.20, 127.30 ppm; 4.88 A): 1 out of 11 assignments used, quality = 1.00: * HA TRP 60 + HD1 TRP 60 OK 100 100 - 100 - 4.5=100 HA GLN 19 - HD1 TRP 60 OK 19 97 - 20 - 3141/3.9=11, 1890/3.9=4...(4) HA ASP 65 - HD1 TRP 60 OK 17 63 - 26 - 3.0/9579=7, ~10270=5...(7) HA ASN 68 - HD1 TRP 60 OK 16 100 - 16 - 2148/3.9=5, 1890/3.9=4...(6) HA GLN 89 - HD1 TRP 60 OK 10 100 - 10 - 1890/3.9=2, 1880/3.9=2, 1873=1 HA LYS 88 - HD1 TRP 60 lone 6 98 - 6 - ~9596=1, 3.0/10779=1 HA PRO 100 - HD1 TRP 60 lone 6 99 - 6 - 3.6/10177=2 HA ALA 45 - HD1 TRP 60 lone 5 100 - 5 - HA TYR 39 - HD1 TRP 60 lone 5 97 - 5 - HA SER 4 - HD1 TRP 60 lone 2 93 - 2 - HA SER 107 - HD1 TRP 60 lone 1 79 - 2 - Peak 5640 from cnoeabs.peaks (2.97, 7.20, 127.30 ppm; 4.28 A): 1 out of 14 assignments used, quality = 1.00: * HB2 TRP 60 + HD1 TRP 60 OK 100 100 - 100 - 3.9=100 HE3 LYS 58 - HD1 TRP 60 OK 44 65 - 67 - ~10758=14, ~10759=12...(16) HB3 PHE 104 - HD1 TRP 60 OK 12 73 - 17 - 4.4/5723=2, 1891/3.9=2...(9) HB2 PHE 104 - HD1 TRP 60 OK 11 70 - 16 - 4.4/5723=2, 5.8/5726=2...(9) HB2 ASN 71 - HD1 TRP 60 lone 9 90 - 10 - 2255/4.5=4, 1891/3.9=2 HE2 LYS 31 - HD1 TRP 60 lone 7 84 - 8 - ~10757=3, 3.9/10779=2, ~9594=1 HE3 LYS 31 - HD1 TRP 60 lone 7 84 - 8 - ~10757=3, 3.9/10779=2, ~9594=1 HD3 ARG 44 - HD1 TRP 60 lone 7 100 - 6 - HD2 ARG 44 - HD1 TRP 60 lone 7 100 - 6 - HB2 ASN 68 - HD1 TRP 60 lone 6 65 - 10 - 3.0/5639=2, 1891/3.9=2...(5) HB3 ASN 68 - HD1 TRP 60 lone 6 65 - 10 - 3.0/5639=2, 1891/3.9=2...(5) HE2 LYS 52 - HD1 TRP 60 lone 6 90 - 7 - ~9598=2 HB3 ASP 82 - HD1 TRP 60 lone 3 82 - 3 - HB3 HIS 111 - HD1 TRP 60 lone 1 93 - 1 - Peak 5641 from cnoeabs.peaks (3.58, 7.20, 127.30 ppm; 4.52 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TRP 60 + HD1 TRP 60 OK 100 100 - 100 - 3.9=100 HA ILE 67 - HD1 TRP 60 OK 21 97 - 21 - 1882/3.9=5, 1872/4.5=4...(6) HA TRP 48 - HD1 TRP 60 OK 14 100 - 14 - 1882/3.9=3, 9593/2.6=3...(5) HA GLU 56 - HD1 TRP 60 poor 9 73 - 13 - 3.6/9578=3, 9593/2.6=2...(5) HA THR 74 - HD1 TRP 60 lone 4 73 - 5 - HA2 GLY 30 - HD1 TRP 60 lone 1 65 - 2 - Peak 5642 from cnoeabs.peaks (7.20, 7.20, 127.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 60 + HD1 TRP 60 OK 100 100 - 100 Peak 5648 from cnoeabs.peaks (7.30, 7.30, 120.80 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 60 + HE3 TRP 60 OK 100 100 - 100 HE3 TRP 48 - HE3 TRP 48 OK 36 36 - 100 Peak 5649 from cnoeabs.peaks (7.22, 7.30, 120.80 ppm; 3.56 A): 2 out of 12 assignments used, quality = 1.00: * HZ3 TRP 60 + HE3 TRP 60 OK 100 100 - 100 - 2.5=100 HD1 TRP 60 + HE3 TRP 60 OK 54 90 - 61 - 5.1=34, 11082/5.0=8...(10) HZ3 TRP 80 - HE3 TRP 60 OK 25 100 - 25 - 5693=4, 2.4/5703=3...(10) QE PHE 10 - HE3 TRP 60 OK 10 71 - 14 - 5516=3, 5664/4.3=2...(7) HZ3 TRP 60 - HE3 TRP 48 poor 5 52 - 10 - 10833/5.1=2, 5656=1, 9589/4.7=1 HD1 TRP 60 - HE3 TRP 48 lone 3 42 - 7 - 3.9/1894=1, 5641/4.7=1...(4) HD21 ASN 85 - HE3 TRP 60 lone 3 100 - 3 - HZ3 TRP 80 - HE3 TRP 48 lone 2 53 - 4 - QE PHE 10 - HE3 TRP 48 lone 2 31 - 7 - ~5621=1, ~5621=1 HZ PHE 79 - HE3 TRP 60 lone 2 73 - 3 - HZ PHE 79 - HE3 TRP 48 lone 1 32 - 4 - HD21 ASN 85 - HE3 TRP 48 lone 0 51 - 1 - Peak 5654 from cnoeabs.peaks (7.22, 7.22, 122.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 60 + HZ3 TRP 60 OK 100 100 - 100 Peak 5655 from cnoeabs.peaks (7.46, 7.22, 122.45 ppm; 4.71 A): 1 out of 6 assignments used, quality = 1.00: * HZ2 TRP 60 + HZ3 TRP 60 OK 100 100 - 100 - 4.3=100 HE22 GLN 89 - HZ3 TRP 60 OK 11 77 - 14 - ~11083=4, 1.7/10833=3...(5) H VAL 25 - HZ3 TRP 60 lone 8 97 - 9 - 5665/2.4=3, 8643/5.9=1 HZ2 TRP 16 - HZ3 TRP 60 lone 7 99 - 7 - 5665/2.4=2, 8643/5.9=1 HZ3 TRP 16 - HZ3 TRP 60 lone 5 92 - 5 - 5665/2.4=2 H GLY 97 - HZ3 TRP 60 lone 4 65 - 6 - 10141/2.4=3 Peak 5656 from cnoeabs.peaks (7.26, 7.22, 122.45 ppm; 3.14 A): 1 out of 7 assignments used, quality = 1.00: * HH2 TRP 60 + HZ3 TRP 60 OK 100 100 - 100 - 2.4=100 QE PHE 10 - HZ3 TRP 60 OK 16 99 - 17 - 5516/2.5=2, 5661/4.3=2...(8) HE3 TRP 48 - HZ3 TRP 60 lone 7 97 - 7 - 5.1/10833=1 H PHE 99 - HZ3 TRP 60 lone 5 100 - 5 - HH2 TRP 42 - HZ3 TRP 60 lone 4 94 - 4 - HZ PHE 79 - HZ3 TRP 60 lone 2 99 - 2 - HE22 GLN 86 - HZ3 TRP 60 lone 1 97 - 1 - Peak 5660 from cnoeabs.peaks (7.46, 7.46, 114.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 60 + HZ2 TRP 60 OK 100 100 - 100 Peak 5661 from cnoeabs.peaks (7.26, 7.46, 114.23 ppm; 3.24 A): 1 out of 8 assignments used, quality = 1.00: * HH2 TRP 60 + HZ2 TRP 60 OK 100 100 - 100 - 2.5=100 HZ3 TRP 60 - HZ2 TRP 60 OK 32 61 - 51 - 4.3=44, 6.6/11082=4...(5) QE PHE 10 - HZ2 TRP 60 OK 18 99 - 18 - 5656/4.3=2, 8240/8239=2...(9) H PHE 99 - HZ2 TRP 60 lone 7 100 - 7 - 4.2/9606=1 HE3 TRP 48 - HZ2 TRP 60 lone 5 97 - 5 - HH2 TRP 42 - HZ2 TRP 60 lone 3 94 - 3 - HE22 GLN 86 - HZ2 TRP 60 lone 2 97 - 2 - HZ PHE 79 - HZ2 TRP 60 lone 2 99 - 2 - Peak 5664 from cnoeabs.peaks (7.22, 7.26, 125.17 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: * HZ3 TRP 60 + HH2 TRP 60 OK 100 100 - 100 - 2.4=100 HD1 TRP 60 - HH2 TRP 60 OK 33 90 - 36 - 6.6=12, 11082/2.5=10...(8) QE PHE 10 - HH2 TRP 60 OK 12 71 - 18 - 2.2/5512=3, 2.2/5518=3...(5) HZ3 TRP 80 - HH2 TRP 60 lone 9 100 - 9 - ~5704=2, ~5704=2, 5649/4.3=2 HZ PHE 79 - HH2 TRP 60 lone 1 73 - 2 - HD21 ASN 85 - HH2 TRP 60 lone 1 100 - 1 - Peak 5665 from cnoeabs.peaks (7.46, 7.26, 125.17 ppm; 3.47 A): 1 out of 6 assignments used, quality = 1.00: * HZ2 TRP 60 + HH2 TRP 60 OK 100 100 - 100 - 2.5=100 H VAL 25 - HH2 TRP 60 lone 9 98 - 9 - 4.0/8967=2, 8239/8240=2...(4) HZ2 TRP 16 - HH2 TRP 60 lone 6 99 - 6 - HE22 GLN 89 - HH2 TRP 60 lone 5 77 - 7 - 1.7/11083=2, 5655/2.4=2 HZ3 TRP 16 - HH2 TRP 60 lone 5 92 - 6 - H GLY 97 - HH2 TRP 60 lone 5 65 - 7 - 4.5/10142=2, 10141=2 Peak 5666 from cnoeabs.peaks (7.26, 7.26, 125.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 60 + HH2 TRP 60 OK 100 100 - 100 Peak 5667 from cnoeabs.peaks (4.74, 7.69, 132.28 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 79 + QD PHE 79 OK 100 100 - 100 - 3.7=100 HA TRP 16 - QD PHE 79 OK 40 77 - 52 - 2503/2.4=10, 2512/2.4=10...(14) HA LEU 36 - QD PHE 79 lone 8 85 - 9 - 2512/2.4=2, 2503/2.4=2...(4) Peak 5668 from cnoeabs.peaks (3.79, 7.69, 132.28 ppm; 4.09 A): 3 out of 11 assignments used, quality = 1.00: * HB2 PHE 79 + QD PHE 79 OK 100 100 - 100 - 2.4=100 HA TRP 80 + QD PHE 79 OK 66 94 - 71 - 10006=13, 2.9/7160=12...(26) HB3 TRP 16 + QD PHE 79 OK 55 98 - 56 - 437=11, 3.0/5667=8...(16) HA LYS 84 - QD PHE 79 OK 34 95 - 36 - 3205=4, 2513/2.4=3...(19) HA LYS 98 - QD PHE 79 OK 21 89 - 24 - 4.9/10700=3, 10143/2.2=2...(12) HA3 GLY 97 - QD PHE 79 OK 15 90 - 16 - 2683/2.4=3, 1.8/5669=2...(6) HA ALA 73 - QD PHE 79 OK 15 89 - 16 - 9903/10837=2, ~2329=1...(7) HB2 SER 105 - QD PHE 79 lone 9 89 - 10 - 3.9/10806=2, 2513/2.4=1 HB3 SER 105 - QD PHE 79 lone 9 88 - 10 - 3.9/10806=2 HD3 PRO 35 - QD PHE 79 poor 9 61 - 13 - 1.8/5669=2, 2513/2.4=1, ~2505=1 HA ARG 44 - QD PHE 79 lone 5 92 - 6 - Peak 5669 from cnoeabs.peaks (3.67, 7.69, 132.28 ppm; 4.16 A): 2 out of 11 assignments used, quality = 1.00: * HB3 PHE 79 + QD PHE 79 OK 100 100 - 100 - 2.4=100 HA LEU 83 + QD PHE 79 OK 56 92 - 62 - 3.8/10839=13...(20) HB3 SER 38 - QD PHE 79 OK 19 69 - 28 - 1.8/1089=5, 1094=4...(12) HA GLN 50 - QD PHE 79 OK 17 73 - 23 - 1397=4, 3.0/6596=4...(7) HA2 GLY 97 - QD PHE 79 OK 17 100 - 17 - 2505/2.4=3, ~2683=2...(8) HB3 SER 9 - QD PHE 79 OK 12 94 - 13 - 4.3/10805=2, 2505/2.4=2...(5) HB2 SER 9 - QD PHE 79 OK 12 92 - 13 - 4.3/10805=2, 2505/2.4=2...(5) HA GLN 96 - QD PHE 79 OK 12 79 - 15 - 4.8/10838=7, 11258/2.2=1 HD2 PRO 35 - QD PHE 79 OK 11 79 - 14 - 2505/2.4=2, 1.8/5668=1 HA GLU 63 - QD PHE 79 OK 10 99 - 10 - 2505/2.4=1 HB3 SER 34 - QD PHE 79 lone 7 97 - 7 - Peak 5670 from cnoeabs.peaks (7.69, 7.69, 132.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 79 + QD PHE 79 OK 100 100 - 100 Peak 5671 from cnoeabs.peaks (7.30, 7.69, 132.28 ppm; 3.30 A): 2 out of 13 assignments used, quality = 1.00: * QE PHE 79 + QD PHE 79 OK 100 100 - 100 - 2.2=100 QD PHE 99 + QD PHE 79 OK 49 100 - 49 - 10846=12, 2.2/10841=7...(18) QE PHE 104 - QD PHE 79 OK 31 100 - 31 - 5673=5, ~5723=3, ~5721=2...(13) HE3 TRP 80 - QD PHE 79 OK 13 100 - 13 - 4.7/10006=4, 5.9/7160=3 HZ2 TRP 48 - QD PHE 79 poor 10 96 - 10 - 4.3/10840=2, 2.5/10841=1 HH2 TRP 42 - QD PHE 79 poor 10 79 - 12 - ~11049=2, ~11093=2...(4) HZ PHE 10 - QD PHE 79 lone 10 96 - 10 - 3.8/10841=2, 5518/3.8=1 HZ3 TRP 42 - QD PHE 79 poor 10 75 - 13 - 2.5/10805=2, ~2502=2...(5) HE3 TRP 48 - QD PHE 79 poor 8 71 - 12 - 2.5/10840=3, ~9992=2...(4) HE22 GLN 81 - QD PHE 79 lone 4 80 - 5 - ~11094=2, 1.7/10841=2 HE22 GLN 86 - QD PHE 79 lone 4 71 - 5 - 10049/10839=1 H ASN 20 - QD PHE 79 lone 4 100 - 4 - HE3 TRP 60 - QD PHE 79 lone 3 100 - 3 - Peak 5673 from cnoeabs.peaks (7.69, 7.30, 131.10 ppm; 3.81 A): 1 out of 12 assignments used, quality = 1.00: * QD PHE 79 + QE PHE 79 OK 100 100 - 100 - 2.2=100 QD PHE 79 - QE PHE 104 OK 36 91 - 39 - 5671=6, ~5723=4...(14) HE3 TRP 16 - QE PHE 79 OK 25 99 - 25 - 4.2/8838=4, ~5534=4...(8) H LYS 84 - QE PHE 79 OK 19 75 - 26 - 4.9/10584=5, 4.9/10510=5...(9) H LEU 51 - QE PHE 79 OK 14 100 - 14 - ~1439=2, 2506/4.4=2...(5) HE3 TRP 16 - QE PHE 104 OK 13 89 - 15 - 11270/2.2=4, 4.2/8838=4...(4) H VAL 69 - QE PHE 79 OK 11 100 - 11 - ~2166=2, 2515/4.4=2...(5) H LEU 51 - QE PHE 104 lone 6 90 - 6 - 10924/2.2=1 H VAL 69 - QE PHE 104 lone 5 90 - 6 - 10924/2.2=1 H TYR 39 - QE PHE 79 lone 5 90 - 5 - H LYS 84 - QE PHE 104 lone 4 63 - 6 - 10924/2.2=1 H TYR 39 - QE PHE 104 lone 1 77 - 2 - Peak 5674 from cnoeabs.peaks (7.30, 7.30, 131.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 79 + QE PHE 79 OK 100 100 - 100 QE PHE 104 + QE PHE 104 OK 90 90 - 100 Peak 5675 from cnoeabs.peaks (7.25, 7.30, 131.10 ppm; 3.41 A): 1 out of 20 assignments used, quality = 1.00: * HZ PHE 79 + QE PHE 79 OK 100 100 - 100 - 2.2=100 H PHE 99 - QE PHE 104 OK 29 88 - 33 - ~11117=5, ~11116=4...(10) H PHE 99 - QE PHE 79 OK 20 99 - 21 - 3.3/11123=3, 3.3/10928=3...(10) HZ PHE 79 - QE PHE 104 OK 19 91 - 21 - ~5723=3, 3.8/5673=3...(9) QE PHE 10 - QE PHE 79 OK 13 100 - 13 - ~10841=2, ~11098=2...(4) HZ3 TRP 80 - QE PHE 79 poor 8 75 - 11 - 5693=1, 2.4/5725=1, 6.4/10842=1 HE3 TRP 48 - QE PHE 79 lone 8 85 - 9 - ~10840=2 HH2 TRP 42 - QE PHE 79 lone 7 79 - 9 - 5604=1, 2.4/5596=1 HZ3 TRP 80 - QE PHE 104 poor 7 63 - 11 - 5696/2.2=2, 2.4/5725=1...(4) HZ3 TRP 60 - QE PHE 104 lone 6 70 - 9 - 6.4/1894=1, 6.4/1884=1 HH2 TRP 60 - QE PHE 104 lone 4 88 - 5 - QE PHE 10 - QE PHE 104 lone 4 91 - 5 - HE22 GLN 86 - QE PHE 79 lone 4 85 - 5 - HH2 TRP 60 - QE PHE 79 lone 3 98 - 3 - HZ3 TRP 60 - QE PHE 79 lone 3 82 - 4 - HH2 TRP 42 - QE PHE 104 lone 3 66 - 4 - HE3 TRP 48 - QE PHE 104 lone 2 73 - 3 - HE22 GLN 86 - QE PHE 104 lone 2 73 - 3 - HD21 ASN 85 - QE PHE 104 lone 1 52 - 2 - HD21 ASN 85 - QE PHE 79 lone 0 63 - 1 - Peak 5677 from cnoeabs.peaks (7.30, 7.25, 130.43 ppm; 3.17 A): 1 out of 13 assignments used, quality = 1.00: * QE PHE 79 + HZ PHE 79 OK 100 100 - 100 - 2.2=100 QD PHE 99 - HZ PHE 79 OK 26 100 - 26 - 10846/3.8=7, 2.7/3799=3...(12) QE PHE 104 - HZ PHE 79 OK 18 100 - 19 - ~5723=2, 5673/3.8=2...(9) HZ PHE 10 - HZ PHE 79 lone 5 96 - 5 - 5518=2, 3.8/5512=1 HH2 TRP 42 - HZ PHE 79 lone 5 79 - 7 - 5604/2.2=1, 2.4/5596=1 HZ3 TRP 42 - HZ PHE 79 lone 5 75 - 7 - 5596=1, 5596/2.2=1 HZ2 TRP 48 - HZ PHE 79 lone 4 96 - 4 - HE3 TRP 80 - HZ PHE 79 lone 3 100 - 3 - HE3 TRP 48 - HZ PHE 79 lone 3 71 - 4 - 2.5/5618=1 HE3 TRP 60 - HZ PHE 79 lone 2 100 - 2 - HE22 GLN 81 - HZ PHE 79 lone 2 80 - 2 - HE22 GLN 86 - HZ PHE 79 lone 2 71 - 3 - H ASN 20 - HZ PHE 79 lone 1 100 - 1 - Peak 5678 from cnoeabs.peaks (7.25, 7.25, 130.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 79 + HZ PHE 79 OK 100 100 - 100 Peak 5688 from cnoeabs.peaks (7.30, 7.30, 119.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 80 + HE3 TRP 80 OK 100 100 - 100 Peak 5693 from cnoeabs.peaks (7.30, 7.22, 121.83 ppm; 3.87 A): 1 out of 13 assignments used, quality = 1.00: * HE3 TRP 80 + HZ3 TRP 80 OK 100 100 - 100 - 2.5=100 H ASN 20 - HZ3 TRP 80 OK 35 99 - 36 - 8114/4.3=14, 8861/5.9=8...(7) HE3 TRP 60 - HZ3 TRP 80 OK 31 100 - 31 - 5649=6, 4.2/1883=3...(11) QD PHE 99 - HZ3 TRP 80 OK 31 100 - 31 - 10845/2.4=8, ~10726=4...(12) HH2 TRP 42 - HZ3 TRP 80 OK 21 84 - 25 - 5.0/10723=10...(7) QE PHE 104 - HZ3 TRP 80 OK 16 99 - 17 - 2.2/5696=3, 5725/2.4=2...(4) QE PHE 79 - HZ3 TRP 80 OK 16 100 - 16 - 5725/2.4=2, 10842/6.4=1...(8) HZ3 TRP 42 - HZ3 TRP 80 OK 14 70 - 20 - 5.9/10723=9, 6.6/10712=4 HZ PHE 10 - HZ3 TRP 80 poor 10 94 - 10 - 5518=1 HE22 GLN 81 - HZ3 TRP 80 poor 10 75 - 13 - 3.5/10650=5, 5.9/10661=4 HZ2 TRP 48 - HZ3 TRP 80 lone 6 94 - 7 - ~11291=1 HE22 GLN 86 - HZ3 TRP 80 lone 4 77 - 6 - ~11240=3 HE3 TRP 48 - HZ3 TRP 80 lone 4 77 - 5 - Peak 5694 from cnoeabs.peaks (7.22, 7.22, 121.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 80 + HZ3 TRP 80 OK 100 100 - 100 Peak 5695 from cnoeabs.peaks (6.81, 7.22, 121.83 ppm; 5.71 A): 2 out of 5 assignments used, quality = 1.00: * HZ2 TRP 80 + HZ3 TRP 80 OK 100 100 - 100 - 4.3=100 HD1 TRP 42 + HZ3 TRP 80 OK 62 93 - 67 - 2.6/10723=35, 10712=24...(12) HZ PHE 41 - HZ3 TRP 80 OK 14 88 - 16 - 5705/2.4=3, 3.8/5696=3...(5) HD21 ASN 71 - HZ3 TRP 80 lone 8 100 - 8 - 5705/2.4=2, 10903/2.5=2 HD21 ASN 87 - HZ3 TRP 80 lone 5 98 - 5 - 5705/2.4=1 Peak 5696 from cnoeabs.peaks (6.87, 7.22, 121.83 ppm; 4.32 A): 1 out of 5 assignments used, quality = 1.00: * HH2 TRP 80 + HZ3 TRP 80 OK 100 100 - 100 - 2.4=100 H TRP 60 - HZ3 TRP 80 OK 38 100 - 38 - 6783=6, 3.0/1873=6...(10) HZ PHE 104 - HZ3 TRP 80 OK 17 96 - 18 - 2.2/5693=2, 5701/4.3=2...(9) QD PHE 41 - HZ3 TRP 80 OK 10 82 - 12 - ~5573=2, ~5573=2...(7) H ASP 65 - HZ3 TRP 80 lone 8 100 - 8 - ~2003=1 Peak 5698 from cnoeabs.peaks (7.30, 6.81, 114.23 ppm; 4.68 A): 3 out of 13 assignments used, quality = 0.97: * HE3 TRP 80 + HZ2 TRP 80 OK 84 100 - 84 - 5.0=82, 2524/7.7=3...(4) H ASN 20 + HZ2 TRP 80 OK 68 99 - 69 - 8114=29, 8861/2.8=24...(12) QD PHE 99 + HZ2 TRP 80 OK 45 100 - 46 - 10845/2.5=11...(13) HE3 TRP 60 - HZ2 TRP 80 OK 39 100 - 39 - 4.9/10513=11, 2.5/5699=5...(9) QE PHE 79 - HZ2 TRP 80 OK 18 100 - 18 - 5725/2.5=2, 10842/6.5=2...(10) QE PHE 104 - HZ2 TRP 80 OK 18 99 - 18 - 2.2/5701=3, 5725/2.5=3...(5) HH2 TRP 42 - HZ2 TRP 80 OK 15 83 - 18 - 5.0/10269=5, 5693/4.3=2...(4) HZ PHE 10 - HZ2 TRP 80 OK 11 94 - 11 - ~5704=1, ~5704=1...(5) HZ3 TRP 42 - HZ2 TRP 80 OK 10 69 - 15 - 5.9/10269=4, 6.9/10782=3...(6) HE22 GLN 81 - HZ2 TRP 80 poor 8 75 - 11 - 3.5/10902=3, 8861/2.8=2, 8114=2 HZ2 TRP 48 - HZ2 TRP 80 lone 7 94 - 7 - HE3 TRP 48 - HZ2 TRP 80 lone 7 77 - 8 - ~11124=2, 4.2/10902=1 HE22 GLN 86 - HZ2 TRP 80 lone 3 77 - 4 - Peak 5699 from cnoeabs.peaks (7.22, 6.81, 114.23 ppm; 5.89 A): 1 out of 6 assignments used, quality = 1.00: * HZ3 TRP 80 + HZ2 TRP 80 OK 100 100 - 100 - 4.3=100 HZ3 TRP 60 - HZ2 TRP 80 OK 40 100 - 41 - 7.1/10513=10...(9) HD1 TRP 60 - HZ2 TRP 80 OK 36 90 - 40 - 4.5/10513=17, 9579/2.5=9...(6) HZ PHE 79 - HZ2 TRP 80 OK 13 71 - 18 - 2.2/5698=3, ~5725=2...(7) QE PHE 10 - HZ2 TRP 80 poor 10 69 - 14 - 5704/2.5=3, 4.4/10902=2...(5) HD21 ASN 85 - HZ2 TRP 80 lone 4 100 - 4 - Peak 5700 from cnoeabs.peaks (6.81, 6.81, 114.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 80 + HZ2 TRP 80 OK 100 100 - 100 Peak 5701 from cnoeabs.peaks (6.87, 6.81, 114.23 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: * HH2 TRP 80 + HZ2 TRP 80 OK 100 100 - 100 - 2.5=100 H TRP 60 - HZ2 TRP 80 OK 29 100 - 30 - 3.0/10454=11, ~10514=8...(8) HZ PHE 104 - HZ2 TRP 80 OK 12 95 - 12 - 5696/4.3=2, ~5725=1...(7) QD PHE 41 - HZ2 TRP 80 poor 9 82 - 11 - 2.2/5575=3, 11124/2.8=2...(5) H ASP 65 - HZ2 TRP 80 lone 5 99 - 5 - ~10514=1 Peak 5703 from cnoeabs.peaks (7.30, 6.87, 124.11 ppm; 4.87 A): 4 out of 13 assignments used, quality = 1.00: * HE3 TRP 80 + HH2 TRP 80 OK 100 100 - 100 - 4.3=100 H ASN 20 + HH2 TRP 80 OK 66 99 - 67 - 8114/2.5=30, 8861/5.0=17...(11) QD PHE 99 + HH2 TRP 80 OK 51 100 - 51 - 10845=12, 3.0/10726=9...(13) HE3 TRP 60 + HH2 TRP 80 OK 51 100 - 51 - 2.5/5704=8, 4.2/1889=7...(12) QE PHE 104 - HH2 TRP 80 OK 28 99 - 29 - 5725=5, 2.2/5722=3...(9) QE PHE 79 - HH2 TRP 80 OK 22 100 - 22 - 5725=3, 5693/2.4=2...(10) HZ PHE 10 - HH2 TRP 80 OK 15 94 - 16 - 2.2/5704=2, 5518/2.4=2...(5) HH2 TRP 42 - HH2 TRP 80 OK 14 84 - 17 - 6.6/5705=3, 5693/2.4=3...(6) HZ3 TRP 42 - HH2 TRP 80 OK 13 69 - 18 - 6.6/5705=3, ~5693=2...(8) HE22 GLN 81 - HH2 TRP 80 OK 10 75 - 14 - 3.5/10907=4, 5.9/10515=3...(5) HZ2 TRP 48 - HH2 TRP 80 OK 10 94 - 11 - HE3 TRP 48 - HH2 TRP 80 lone 8 77 - 10 - 4.2/10907=1, 4.7/11241=1 HE22 GLN 86 - HH2 TRP 80 lone 4 77 - 6 - 10032/10906=1 Peak 5704 from cnoeabs.peaks (7.22, 6.87, 124.11 ppm; 4.90 A): 1 out of 6 assignments used, quality = 1.00: * HZ3 TRP 80 + HH2 TRP 80 OK 100 100 - 100 - 2.4=100 HZ3 TRP 60 - HH2 TRP 80 OK 44 100 - 44 - 5699/2.5=6, 2.5/5703=5...(15) HD1 TRP 60 - HH2 TRP 80 OK 40 91 - 44 - 9579=9, 3.9/1889=8...(10) QE PHE 10 - HH2 TRP 80 OK 13 69 - 18 - 4.4/11242=1, 2.2/5703=1...(5) HZ PHE 79 - HH2 TRP 80 OK 11 71 - 15 - 2.2/5725=2, 5699/2.5=2...(7) HD21 ASN 85 - HH2 TRP 80 lone 4 100 - 4 - Peak 5705 from cnoeabs.peaks (6.81, 6.87, 124.11 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: * HZ2 TRP 80 + HH2 TRP 80 OK 100 100 - 100 - 2.5=100 HD1 TRP 42 - HH2 TRP 80 OK 29 93 - 32 - ~10723=10, 10712/2.4=8...(7) HZ PHE 41 - HH2 TRP 80 poor 10 88 - 11 - 2.2/5573=2, ~5575=2...(5) HD21 ASN 71 - HH2 TRP 80 lone 5 100 - 5 - HD21 ASN 87 - HH2 TRP 80 lone 4 97 - 4 - Peak 5706 from cnoeabs.peaks (6.87, 6.87, 124.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 80 + HH2 TRP 80 OK 100 100 - 100 Peak 5707 from cnoeabs.peaks (5.11, 7.30, 132.56 ppm; 3.85 A): 3 out of 4 assignments used, quality = 1.00: * HA PHE 99 + QD PHE 99 OK 100 100 - 100 - 3.0=100 HA ASN 20 + QD PHE 99 OK 48 100 - 48 - 550=7, 3800/2.7=7...(16) HA VAL 25 + QD PHE 99 OK 45 100 - 45 - 3800/2.7=6, 3793/2.7=5...(20) HA ASP 46 - QD PHE 99 poor 10 87 - 11 - 3800/2.7=1, 550=1...(5) Peak 5708 from cnoeabs.peaks (7.30, 7.30, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 99 + QD PHE 99 OK 100 100 - 100 Peak 5709 from cnoeabs.peaks (7.04, 7.30, 132.56 ppm; 3.26 A): 1 out of 8 assignments used, quality = 1.00: * QE PHE 99 + QD PHE 99 OK 100 100 - 100 - 2.2=100 QD PHE 10 - QD PHE 99 OK 23 100 - 23 - 2.2/5516=3, ~5514=2...(8) HH2 TRP 48 - QD PHE 99 OK 19 75 - 26 - 5630=5, 5629/3.8=2...(11) HD21 ASN 68 - QD PHE 99 OK 14 99 - 15 - 9784/3.8=4, 3.5/10157=2...(4) HE22 GLN 72 - QD PHE 99 poor 10 96 - 10 - 5715/3.8=1, ~5713=1...(5) HE21 GLN 81 - QD PHE 99 lone 9 91 - 10 - 10968=1, 3.5/10639=1 QE PHE 40 - QD PHE 99 poor 9 91 - 10 - 5711=1 H LYS 58 - QD PHE 99 lone 3 67 - 4 - 5.0/10731=1 Peak 5711 from cnoeabs.peaks (7.30, 7.04, 130.40 ppm; 3.34 A): 1 out of 28 assignments used, quality = 1.00: * QD PHE 99 + QE PHE 99 OK 100 100 - 100 - 2.2=100 QE PHE 79 - QE PHE 99 OK 41 99 - 42 - 2.2/10841=8, ~10846=6...(15) QE PHE 104 - QE PHE 99 OK 29 96 - 31 - ~10845=6, ~11106=5...(10) HZ2 TRP 48 - QE PHE 99 OK 24 87 - 29 - 5626=5, 4.3/5713=3...(13) H ASN 20 - QE PHE 99 OK 17 96 - 18 - 6240/4.5=3, ~5707=3...(7) HZ PHE 10 - QE PHE 99 OK 14 87 - 17 - 2.2/5514=4, ~5516=2...(5) H PHE 99 - QE PHE 99 OK 13 59 - 22 - 6.5=13, 4.8/10854=2...(5) HE3 TRP 48 - QE PHE 99 OK 11 87 - 13 - 2.5/5713=4, 5614/2.2=3 QD PHE 99 - QE PHE 40 poor 9 82 - 11 - 5709=2, ~5559=1, ~5559=1 HE3 TRP 80 - QE PHE 99 lone 9 100 - 9 - ~5693=1, ~5693=1...(4) HH2 TRP 42 - QE PHE 99 lone 9 92 - 9 - 5604/2.2=2, ~5596=1, ~5596=1 HE22 GLN 81 - QE PHE 99 lone 6 63 - 9 - 10969=1 H PHE 99 - QE PHE 40 poor 5 43 - 11 - 7881/2.2=3, 7881/2.2=2 HZ2 TRP 48 - QE PHE 40 lone 4 66 - 7 - 5626=1 HZ PHE 10 - QE PHE 40 lone 4 66 - 6 - 2.2/5514=2 QE PHE 79 - QE PHE 40 lone 3 80 - 4 - 2.2/10841=1 HE3 TRP 48 - QE PHE 40 lone 3 66 - 5 - 8654/4.4=1 HE22 GLN 86 - QE PHE 99 lone 3 87 - 3 - HE3 TRP 60 - QE PHE 99 lone 3 100 - 3 - HH2 TRP 60 - QE PHE 99 lone 1 61 - 2 - HE3 TRP 80 - QE PHE 40 lone 1 82 - 1 - HE22 GLN 86 - QE PHE 40 lone 1 66 - 2 - QE PHE 104 - QE PHE 40 lone 1 76 - 1 - H ASN 20 - QE PHE 40 lone 1 76 - 1 - HE3 TRP 60 - QE PHE 40 lone 1 83 - 1 - HH2 TRP 42 - QE PHE 40 lone 1 71 - 1 - HH2 TRP 60 - QE PHE 40 lone 1 44 - 1 - HE22 GLN 81 - QE PHE 40 lone 0 46 - 1 - Peak 5712 from cnoeabs.peaks (7.04, 7.04, 130.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 99 + QE PHE 99 OK 100 100 - 100 QE PHE 40 + QE PHE 40 OK 71 71 - 100 Peak 5713 from cnoeabs.peaks (6.93, 7.04, 130.40 ppm; 3.61 A): 1 out of 20 assignments used, quality = 1.00: * HZ PHE 99 + QE PHE 99 OK 100 100 - 100 - 2.2=100 HZ3 TRP 48 - QE PHE 99 OK 34 100 - 35 - 5621=5, ~5629=3, ~5629=3...(15) HE21 GLN 72 - QE PHE 99 OK 18 87 - 21 - 3.5/2319=2, 7012=2...(10) HZ PHE 99 - QE PHE 40 poor 9 83 - 11 - 5715=3, 3.8/5709=1...(5) H LEU 17 - QE PHE 99 lone 9 98 - 9 - 3.0/9015=1, 4.0/10397=1...(4) HE21 GLN 72 - QE PHE 40 poor 8 66 - 12 - 3.5/2319=2, 3.5/2310=2, 7012=1 H LEU 17 - QE PHE 40 lone 7 79 - 9 - ~5555=2, ~5555=2...(4) QD PHE 41 - QE PHE 99 lone 5 73 - 7 - ~10157=1, ~10157=1 HZ3 TRP 48 - QE PHE 40 lone 5 82 - 6 - 5621=1 HE22 GLN 19 - QE PHE 99 lone 4 100 - 4 - HD2 HIS 7 - QE PHE 99 lone 4 88 - 4 - 5503/4.5=2, 5502/4.5=2 QE PHE 41 - QE PHE 99 lone 3 69 - 5 - QD PHE 41 - QE PHE 40 lone 3 54 - 6 - 9228/5.6=2, 3.7/10395=1 H ILE 61 - QE PHE 99 lone 2 59 - 4 - 6795/2.2=1 HD22 ASN 108 - QE PHE 99 lone 2 89 - 2 - HE22 GLN 19 - QE PHE 40 lone 1 83 - 1 - QE PHE 41 - QE PHE 40 lone 1 51 - 2 - HD22 ASN 108 - QE PHE 40 lone 1 69 - 1 - HD2 HIS 7 - QE PHE 40 lone 0 67 - 1 - H ILE 61 - QE PHE 40 lone 0 43 - 1 - Peak 5714 from cnoeabs.peaks (7.30, 6.93, 128.27 ppm; 4.22 A): 2 out of 14 assignments used, quality = 1.00: * QD PHE 99 + HZ PHE 99 OK 100 100 - 100 - 3.8=100 QE PHE 79 + HZ PHE 99 OK 52 99 - 53 - 4.4/9992=10, ~10841=9...(12) HE3 TRP 48 - HZ PHE 99 OK 24 87 - 28 - 5614=5, 4.3/5629=5...(8) HZ2 TRP 48 - HZ PHE 99 OK 21 87 - 24 - 2.5/5629=7, 5626/2.2=6...(5) H ASN 20 - HZ PHE 99 OK 21 96 - 21 - 6240/5.9=4, 4.1/8112=3...(8) QE PHE 104 - HZ PHE 99 OK 18 96 - 19 - 5711/2.2=4, 11123/5.8=4...(4) HZ PHE 10 - HZ PHE 99 OK 16 87 - 19 - ~5514=4, ~5514=4...(4) HE3 TRP 80 - HZ PHE 99 OK 16 100 - 16 - 5.3/11124=4, 4.7/11109=3...(4) H PHE 99 - HZ PHE 99 OK 15 59 - 25 - 8.2=14, 4.8/11114=5...(6) HH2 TRP 42 - HZ PHE 99 lone 7 92 - 8 - 5604/3.8=2, 5711/2.2=1 HE3 TRP 60 - HZ PHE 99 lone 5 100 - 5 - HE22 GLN 86 - HZ PHE 99 lone 4 87 - 4 - HE22 GLN 81 - HZ PHE 99 lone 4 63 - 6 - 1.7/5715=2, 10969/2.2=1 HH2 TRP 60 - HZ PHE 99 lone 2 61 - 3 - Peak 5715 from cnoeabs.peaks (7.04, 6.93, 128.27 ppm; 3.70 A): 1 out of 8 assignments used, quality = 1.00: * QE PHE 99 + HZ PHE 99 OK 100 100 - 100 - 2.2=100 HD21 ASN 68 - HZ PHE 99 OK 26 99 - 27 - 9784=10, 1.7/9785=7...(6) HH2 TRP 48 - HZ PHE 99 OK 23 75 - 31 - 5629=7, 5709/3.8=3...(12) QD PHE 10 - HZ PHE 99 OK 19 100 - 19 - 5709/3.8=3, ~5514=3...(7) HE22 GLN 72 - HZ PHE 99 OK 17 96 - 18 - 3.5/2318=2, 7020=2...(9) QE PHE 40 - HZ PHE 99 OK 10 92 - 11 - 5713=2, 5709/3.8=1...(5) HE21 GLN 81 - HZ PHE 99 lone 7 92 - 8 - 9784=2, 5709/3.8=1, ~10969=1 H LYS 58 - HZ PHE 99 lone 2 67 - 3 - Peak 5716 from cnoeabs.peaks (6.93, 6.93, 128.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 99 + HZ PHE 99 OK 100 100 - 100 Peak 5718 from cnoeabs.peaks (2.93, 7.17, 131.19 ppm; 6.00 A): 2 out of 14 assignments used, quality = 1.00: * HB2 PHE 104 + QD PHE 104 OK 99 99 - 100 - 2.5=100 HB3 PHE 104 + QD PHE 104 OK 99 99 - 100 - 2.5=100 HB3 ASP 82 - QD PHE 104 OK 43 99 - 44 - 3.0/10386=10, ~10382=7...(10) HB2 TRP 60 - QD PHE 104 OK 34 71 - 47 - ~1894=7, 4.0/5722=7...(15) HE2 LYS 52 - QD PHE 104 OK 27 97 - 27 - 3.8/11142=4, ~9433=3...(13) HB2 ASN 71 - QD PHE 104 OK 21 97 - 22 - 1.8/10866=4, ~10928=2...(9) HD3 ARG 66 - QD PHE 104 poor 9 79 - 12 - ~2059=1, ~10873=1...(6) HE3 LYS 31 - QD PHE 104 lone 7 98 - 7 - HE2 LYS 31 - QD PHE 104 lone 7 98 - 7 - HB3 ASN 78 - QD PHE 104 lone 7 75 - 9 - ~2473=1 HB2 ASN 85 - QD PHE 104 lone 5 70 - 6 - HD2 ARG 44 - QD PHE 104 lone 3 66 - 5 - HD3 ARG 44 - QD PHE 104 lone 3 64 - 5 - HB3 HIS 111 - QD PHE 104 lone 3 95 - 3 - Peak 5719 from cnoeabs.peaks (2.94, 7.17, 131.19 ppm; 6.00 A): 2 out of 14 assignments used, quality = 1.00: * HB3 PHE 104 + QD PHE 104 OK 99 99 - 100 - 2.5=100 HB2 PHE 104 + QD PHE 104 OK 99 99 - 100 - 2.5=100 HB3 ASP 82 - QD PHE 104 OK 43 99 - 44 - 3.0/10386=10, ~10382=7...(10) HB2 TRP 60 - QD PHE 104 OK 36 75 - 47 - ~1894=7, 4.0/5722=7...(15) HE2 LYS 52 - QD PHE 104 OK 27 98 - 27 - 3.8/11142=4, ~9433=3...(13) HB2 ASN 71 - QD PHE 104 OK 21 98 - 22 - 1.8/10866=4, ~10928=2...(9) HD3 ARG 66 - QD PHE 104 poor 9 75 - 12 - ~2059=1, ~10873=1...(6) HE3 LYS 31 - QD PHE 104 lone 7 99 - 7 - HE2 LYS 31 - QD PHE 104 lone 7 99 - 7 - HB3 ASN 78 - QD PHE 104 lone 7 71 - 9 - ~2473=1 HB2 ASN 85 - QD PHE 104 lone 4 66 - 6 - HD2 ARG 44 - QD PHE 104 lone 3 70 - 5 - HD3 ARG 44 - QD PHE 104 lone 3 68 - 5 - HB3 HIS 111 - QD PHE 104 lone 3 96 - 3 - Peak 5720 from cnoeabs.peaks (7.17, 7.17, 131.19 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD PHE 104 + QD PHE 104 OK 99 99 - 100 Peak 5721 from cnoeabs.peaks (7.32, 7.17, 131.19 ppm; 3.80 A): 1 out of 11 assignments used, quality = 0.99: * QE PHE 104 + QD PHE 104 OK 99 99 - 100 - 2.2=100 QD PHE 99 - QD PHE 104 OK 36 95 - 38 - 10845/3.8=9, 4.5/10177=5...(12) QE PHE 79 - QD PHE 104 OK 34 98 - 35 - 5723=9, 5725/3.8=3...(14) HE3 TRP 60 - QD PHE 104 OK 13 94 - 14 - 4.2/1883=2, 4.2/1893=2...(5) HE3 TRP 80 - QD PHE 104 lone 9 95 - 9 - 4.7/10867=2, 4.3/5722=1...(4) H ASN 20 - QD PHE 104 lone 8 99 - 8 - 8114/3.8=3 HZ PHE 10 - QD PHE 104 lone 5 99 - 5 - HZ2 TRP 48 - QD PHE 104 lone 4 99 - 4 - HZ3 TRP 42 - QD PHE 104 lone 4 90 - 4 - HE22 GLN 81 - QD PHE 104 lone 2 93 - 2 - HE22 GLN 50 - QD PHE 104 lone 1 66 - 1 - Peak 5722 from cnoeabs.peaks (6.86, 7.17, 131.19 ppm; 6.00 A): 1 out of 7 assignments used, quality = 0.99: * HZ PHE 104 + QD PHE 104 OK 99 99 - 100 - 3.8=100 H TRP 60 - QD PHE 104 OK 37 94 - 39 - 5725/2.2=7, 3.0/1873=6...(11) HH2 TRP 80 - QD PHE 104 OK 24 96 - 25 - 5725/2.2=5, 7.9/10867=3...(8) H ASP 65 - QD PHE 104 lone 8 92 - 8 - 6842/4.5=1, 5725/2.2=1 HD1 TRP 42 - QD PHE 104 lone 4 64 - 7 - 5725/2.2=1 QD PHE 41 - QD PHE 104 lone 3 60 - 6 - ~11123=1 HZ PHE 41 - QD PHE 104 lone 3 71 - 4 - Peak 5723 from cnoeabs.peaks (7.17, 7.32, 131.48 ppm; 3.98 A): 1 out of 10 assignments used, quality = 0.98: * QD PHE 104 + QE PHE 104 OK 98 98 - 100 - 2.2=100 QD PHE 104 - QE PHE 79 OK 27 73 - 37 - 5721=8, 3.8/5727=3...(14) HD1 TRP 60 - QE PHE 104 OK 18 84 - 22 - 9579/2.2=4, 3.9/1894=4...(7) HD1 TRP 16 - QE PHE 104 OK 13 90 - 14 - 3.9/8838=4, 5726/2.2=2...(4) HE21 GLN 27 - QE PHE 104 OK 11 98 - 12 - 5726/2.2=2, 2918/5.6=2...(4) HE21 GLN 27 - QE PHE 79 poor 8 73 - 10 - 10811/2.2=4, ~10812=3 HD1 TRP 16 - QE PHE 79 poor 7 64 - 10 - 3.9/8838=4, 5522/4.4=2 HD1 TRP 60 - QE PHE 79 lone 3 58 - 5 - HD21 ASN 85 - QE PHE 104 lone 2 58 - 4 - HD21 ASN 85 - QE PHE 79 lone 0 38 - 1 - Peak 5724 from cnoeabs.peaks (7.32, 7.32, 131.48 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * QE PHE 104 + QE PHE 104 OK 98 98 - 100 QE PHE 79 + QE PHE 79 OK 70 70 - 100 Peak 5725 from cnoeabs.peaks (6.86, 7.32, 131.48 ppm; 5.02 A): 1 out of 14 assignments used, quality = 0.98: * HZ PHE 104 + QE PHE 104 OK 98 98 - 100 - 2.2=100 H TRP 60 - QE PHE 104 OK 35 92 - 38 - 5722/2.2=6, 3.0/1874=6...(11) HZ PHE 104 - QE PHE 79 OK 34 73 - 47 - 10924/2.2=7, 5727=7...(12) HH2 TRP 80 - QE PHE 104 OK 27 94 - 28 - 5722/2.2=4, 5703=3...(9) HH2 TRP 80 - QE PHE 79 OK 15 68 - 21 - 5703=3, 2.4/5693=2...(10) H TRP 60 - QE PHE 79 poor 7 66 - 11 - 4.6/6795=2, 6784=1 H ASP 65 - QE PHE 104 lone 7 90 - 8 - 5722/2.2=1 HD1 TRP 42 - QE PHE 79 poor 5 41 - 13 - ~10777=2, 5.1/5589=2...(5) HD1 TRP 42 - QE PHE 104 lone 5 62 - 8 - ~10269=1 QD PHE 41 - QE PHE 104 lone 5 58 - 8 - ~11117=1, ~5575=1 H ASP 65 - QE PHE 79 lone 4 64 - 6 - HZ PHE 41 - QE PHE 104 lone 3 69 - 5 - ~5575=1 HZ PHE 41 - QE PHE 79 lone 2 46 - 3 - ~10840=1 QD PHE 41 - QE PHE 79 lone 2 38 - 4 - ~10840=1 Peak 5726 from cnoeabs.peaks (7.17, 6.86, 128.16 ppm; 6.00 A): 1 out of 5 assignments used, quality = 0.97: * QD PHE 104 + HZ PHE 104 OK 97 97 - 100 - 3.8=100 HD1 TRP 60 - HZ PHE 104 OK 32 82 - 39 - 3.9/10859=12, 3.9/1889=5...(11) HD1 TRP 16 - HZ PHE 104 OK 23 88 - 26 - 10927/10131=6...(8) HE21 GLN 27 - HZ PHE 104 OK 15 97 - 15 - 5723/2.2=3, 2918/7.2=3...(6) HD21 ASN 85 - HZ PHE 104 lone 4 56 - 6 - Peak 5727 from cnoeabs.peaks (7.32, 6.86, 128.16 ppm; 3.76 A): 1 out of 11 assignments used, quality = 0.96: * QE PHE 104 + HZ PHE 104 OK 96 96 - 100 - 2.2=100 QD PHE 99 - HZ PHE 104 OK 43 91 - 48 - 10845=18, 2.7/10858=6...(14) QE PHE 79 - HZ PHE 104 OK 29 94 - 31 - 5725=5, 5723/3.8=4...(11) HE3 TRP 60 - HZ PHE 104 OK 12 90 - 14 - 4.2/10859=4, 4.2/1889=2...(5) H ASN 20 - HZ PHE 104 poor 10 96 - 10 - 8114=3 HE3 TRP 80 - HZ PHE 104 poor 9 91 - 10 - 2.5/5696=3, 5.0/5701=1 HZ PHE 10 - HZ PHE 104 lone 4 96 - 4 - HZ2 TRP 48 - HZ PHE 104 lone 4 96 - 4 - HZ3 TRP 42 - HZ PHE 104 lone 4 86 - 5 - HE22 GLN 81 - HZ PHE 104 lone 2 89 - 2 - HE22 GLN 50 - HZ PHE 104 lone 0 62 - 1 - Peak 5728 from cnoeabs.peaks (6.86, 6.86, 128.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HZ PHE 104 + HZ PHE 104 OK 96 96 - 100 Peak 8616 from cnoeabs.peaks (9.74, 7.15, 127.26 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 16 + HD1 TRP 16 OK 100 100 - 100 - 2.6=100 Peak 8634 from cnoeabs.peaks (9.51, 6.70, 125.35 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 48 + HD1 TRP 48 OK 100 100 - 100 - 2.6=100 Peak 8635 from cnoeabs.peaks (3.39, 6.70, 125.35 ppm; 4.69 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TRP 48 + HD1 TRP 48 OK 100 100 - 100 - 3.9=100 HA ILE 77 + HD1 TRP 48 OK 56 100 - 57 - 3.9/8506=30, 8621/3.9=9...(10) HB3 PHE 40 - HD1 TRP 48 OK 22 100 - 22 - 8621/3.9=5, 8601/5.6=4...(7) Peak 8636 from cnoeabs.peaks (2.78, 6.70, 125.35 ppm; 4.99 A): 1 out of 8 assignments used, quality = 1.00: * HB2 TRP 48 + HD1 TRP 48 OK 100 100 - 100 - 3.9=100 HE3 LYS 52 - HD1 TRP 48 OK 40 92 - 44 - 8625/4.6=6, 9418/9329=5...(13) HD2 ARG 66 - HD1 TRP 48 OK 24 98 - 24 - 8603/3.9=4, 8625/4.6=4...(8) HE3 LYS 84 - HD1 TRP 48 OK 18 97 - 18 - 8625/4.6=2, 8603/3.9=2...(10) HB2 ASN 108 - HD1 TRP 48 OK 13 100 - 13 - 8603/3.9=2, 2986/6.6=2...(7) HB2 PHE 10 - HD1 TRP 48 OK 11 65 - 16 - ~9310=3, 9418/9329=3...(8) HG2 GLN 81 - HD1 TRP 48 OK 10 100 - 10 - 8603/3.9=2, 10892/5.0=1...(5) HB2 ASP 18 - HD1 TRP 48 lone 3 61 - 5 - 3.9/9304=2 Peak 8640 from cnoeabs.peaks (9.51, 7.32, 114.28 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 48 + HZ2 TRP 48 OK 100 100 - 100 - 2.8=100 Peak 8641 from cnoeabs.peaks (10.44, 7.20, 127.30 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 60 + HD1 TRP 60 OK 100 100 - 100 - 2.6=100 Peak 8645 from cnoeabs.peaks (3.57, 7.30, 120.80 ppm; 4.62 A): 2 out of 10 assignments used, quality = 1.00: * HB3 TRP 60 + HE3 TRP 60 OK 100 100 - 100 - 4.2=100 HA TRP 48 + HE3 TRP 48 OK 48 50 - 95 - 4.7=93, 9298/5.1=15...(8) HA TRP 48 - HE3 TRP 60 OK 24 99 - 24 - 9299=4, 1882/4.2=3...(11) HA ILE 67 - HE3 TRP 60 OK 19 99 - 19 - 1882/4.2=4, 1872/4.9=4...(6) HB3 TRP 60 - HE3 TRP 48 OK 16 52 - 31 - 1894=4, 1898/2.5=4...(15) HA THR 74 - HE3 TRP 48 OK 15 38 - 39 - 9914/5.1=13, 8502/5.3=13...(9) HA ILE 67 - HE3 TRP 48 OK 10 51 - 20 - 9342/5.3=4, 8622/4.2=4...(6) HA GLU 56 - HE3 TRP 60 lone 7 84 - 9 - 9593/5.3=1, 5641/5.1=1...(4) HA THR 74 - HE3 TRP 60 lone 5 84 - 6 - HA GLU 56 - HE3 TRP 48 poor 4 38 - 11 - 9525/4.2=3, 9342/5.3=1...(4) Peak 8649 from cnoeabs.peaks (10.44, 7.46, 114.23 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 60 + HZ2 TRP 60 OK 100 100 - 100 - 2.8=100 Peak 8652 from cnoeabs.peaks (3.78, 7.68, 119.97 ppm; 6.00 A): 3 out of 12 assignments used, quality = 1.00: * HB3 TRP 16 + HE3 TRP 16 OK 100 100 - 100 - 4.2=100 HA TRP 80 + HE3 TRP 16 OK 78 100 - 79 - 10008/4.3=30...(12) HB2 PHE 79 + HE3 TRP 16 OK 71 98 - 72 - 11049/4.3=12...(15) HA LYS 84 - HE3 TRP 16 OK 21 82 - 26 - ~5534=3, ~5534=3...(12) HA3 GLY 97 - HE3 TRP 16 OK 20 99 - 20 - 2682/2.5=4, ~2678=4...(7) HA ALA 73 - HE3 TRP 16 poor 9 71 - 13 - 9903/11256=1, 9905/8839=1 HD3 PRO 35 - HE3 TRP 16 poor 9 82 - 11 - 6166/6.0=3, 415/4.8=1 HA LYS 98 - HE3 TRP 16 poor 9 71 - 13 - ~7243=3, 4.9/10700=1 HA ARG 44 - HE3 TRP 16 lone 7 99 - 7 - HB2 SER 34 - HE3 TRP 16 poor 7 59 - 12 - 8229/6.0=6, 415/4.8=1 HB2 SER 105 - HE3 TRP 16 lone 7 71 - 10 - 6166/6.0=2, 425/4.2=1 HB3 SER 105 - HE3 TRP 16 lone 7 69 - 10 - 6166/6.0=2, 425/4.2=1 Peak 8653 from cnoeabs.peaks (3.13, 7.68, 119.97 ppm; 6.00 A): 1 out of 9 assignments used, quality = 1.00: * HB2 TRP 16 + HE3 TRP 16 OK 100 100 - 100 - 4.2=100 HA LYS 52 - HE3 TRP 16 OK 34 95 - 36 - 3.8/8839=7, 9426=6...(9) HB3 PHE 99 - HE3 TRP 16 OK 25 95 - 27 - 434/4.2=6, 2.7/10846=6...(7) HB2 HIS 7 - HE3 TRP 16 OK 11 75 - 15 - 78/4.8=3, 434/4.2=3...(5) HB3 ASN 71 - HE3 TRP 16 poor 9 87 - 10 - 4.1/6957=3, 434/4.2=1 HB3 ASN 87 - HE3 TRP 16 lone 6 84 - 7 - 434/4.2=2 HB2 TRP 42 - HE3 TRP 16 lone 4 71 - 5 - HB3 TRP 42 - HE3 TRP 16 lone 4 71 - 5 - HB3 ASP 46 - HE3 TRP 16 lone 3 75 - 5 - Peak 8654 from cnoeabs.peaks (3.39, 7.27, 120.40 ppm; 4.82 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TRP 48 + HE3 TRP 48 OK 100 100 - 100 - 4.2=100 HA ILE 77 - HE3 TRP 48 OK 38 100 - 38 - 8621/4.2=9, 8624/4.7=8...(8) HB3 PHE 40 - HE3 TRP 48 OK 20 100 - 20 - 8621/4.2=5, 8624/4.7=4...(5) HB3 TRP 48 - HE3 TRP 60 poor 10 51 - 19 - 8604/4.2=3, 8631=3...(7) HA ILE 77 - HE3 TRP 60 lone 3 51 - 6 - HB3 PHE 40 - HE3 TRP 60 lone 1 51 - 2 - Peak 8655 from cnoeabs.peaks (2.78, 7.27, 120.40 ppm; 5.13 A): 2 out of 16 assignments used, quality = 1.00: * HB2 TRP 48 + HE3 TRP 48 OK 100 100 - 100 - 4.2=100 HE3 LYS 52 + HE3 TRP 48 OK 69 92 - 75 - ~10819=11, 9444/2.5=11...(19) HD2 ARG 66 - HE3 TRP 48 OK 32 98 - 32 - 8603/4.2=4, 8625/4.7=4...(11) HB2 ASN 108 - HE3 TRP 48 OK 24 100 - 23 - 2986/2.5=5, ~2993=4...(11) HE3 LYS 84 - HE3 TRP 48 OK 23 97 - 24 - 11072/2.5=3, 9334/4.3=3...(12) HG2 GLN 81 - HE3 TRP 48 OK 16 100 - 16 - 3.7/9297=2, 11072/2.5=2...(7) HB2 PHE 10 - HE3 TRP 48 OK 16 65 - 24 - 2.5/5512=3, 9444/2.5=2...(13) HB2 TRP 48 - HE3 TRP 60 OK 10 51 - 20 - 8622/4.2=4, 3.0/9299=3...(7) HG2 GLN 81 - HE3 TRP 60 poor 7 51 - 13 - 10650/2.5=3, 3.7/10659=2...(4) HE3 LYS 52 - HE3 TRP 60 poor 5 42 - 11 - ~9611=2, 3.0/9433=1 HD2 ARG 66 - HE3 TRP 60 lone 4 48 - 9 - ~9611=1, ~9611=1 HB2 ASP 18 - HE3 TRP 48 lone 3 61 - 5 - 3.9/11078=2 HB2 PHE 10 - HE3 TRP 60 poor 3 27 - 12 - ~5512=2, ~5512=2...(5) HE3 LYS 84 - HE3 TRP 60 lone 2 47 - 4 - HB2 ASN 108 - HE3 TRP 60 lone 1 50 - 2 - HB2 ASP 18 - HE3 TRP 60 lone 1 25 - 2 - Peak 8656 from cnoeabs.peaks (2.95, 7.30, 120.80 ppm; 5.94 A): 1 out of 22 assignments used, quality = 0.98: * HB2 TRP 60 + HE3 TRP 60 OK 98 98 - 100 - 4.2=100 HE2 LYS 52 - HE3 TRP 48 OK 42 51 - 82 - 9335/4.3=14, ~10819=14...(18) HB2 TRP 60 - HE3 TRP 48 OK 16 49 - 33 - 1888/2.5=4, ~1898=4...(12) HB3 PHE 104 - HE3 TRP 60 OK 16 94 - 17 - 2.5/5721=3, 1891/4.2=3...(6) HE2 LYS 52 - HE3 TRP 60 OK 15 99 - 15 - 3.0/9433=2, ~9611=2...(5) HB2 ASN 71 - HE3 TRP 60 OK 15 99 - 15 - 2255/4.9=7, 1891/4.2=3...(4) HB2 PHE 104 - HE3 TRP 60 OK 15 92 - 16 - 2.5/5721=3, 1891/4.2=2...(6) HE2 LYS 31 - HE3 TRP 48 OK 13 49 - 26 - 9335/4.3=6, 10821/2.5=5...(8) HE3 LYS 31 - HE3 TRP 48 OK 13 49 - 26 - 9335/4.3=6, 10821/2.5=5...(8) HE2 LYS 31 - HE3 TRP 60 lone 7 98 - 7 - 5640/5.1=1 HE3 LYS 31 - HE3 TRP 60 lone 7 98 - 7 - 5640/5.1=1 HB3 ASP 82 - HE3 TRP 60 lone 7 98 - 7 - ~10386=1 HD2 ARG 44 - HE3 TRP 60 lone 6 96 - 6 - HD3 ARG 44 - HE3 TRP 60 lone 6 96 - 6 - HB3 PHE 104 - HE3 TRP 48 lone 4 45 - 9 - 10821/2.5=1, ~10821=1 HB2 PHE 104 - HE3 TRP 48 lone 4 44 - 9 - 10821/2.5=1, ~10821=1 HB3 ASP 82 - HE3 TRP 48 lone 3 49 - 7 - HB3 HIS 111 - HE3 TRP 60 lone 3 100 - 3 - HB2 ASN 71 - HE3 TRP 48 lone 2 51 - 5 - HD2 ARG 44 - HE3 TRP 48 lone 2 47 - 4 - HD3 ARG 44 - HE3 TRP 48 lone 2 47 - 4 - HB3 HIS 111 - HE3 TRP 48 lone 1 52 - 3 - Peak 8683 from cnoeabs.peaks (0.82, 6.96, 120.16 ppm; 6.00 A): 5 out of 16 assignments used, quality = 0.72: QG2 VAL 6 + HD2 HIS 7 OK 28 98 - 29 - 69/5.9=9, 8679/4.0=8...(5) QG1 VAL 6 + HD2 HIS 7 OK 27 94 - 29 - 69/5.9=9, 8681/4.0=8...(5) QG2 VAL 102 + HD2 HIS 7 OK 22 97 - 22 - 10216/4.0=6, 10712/4.0=6...(5) QD1 LEU 17 + HD2 HIS 7 OK 17 98 - 18 - 8679/4.0=4, 8681/4.0=4...(5) QD2 LEU 17 + HD2 HIS 7 OK 17 94 - 18 - 10216/4.0=4, 8681/4.0=4...(5) QD1 LEU 109 - HD2 HIS 7 poor 10 96 - 10 - 10741=3, 8681/4.0=1, 8679/4.0=1 QD1 LEU 12 - HD2 HIS 7 poor 9 91 - 10 - 8681/4.0=2, 8679/4.0=2...(4) HG LEU 15 - HD2 HIS 7 lone 7 96 - 7 - 8679/4.0=1, 8681/4.0=1 QG2 VAL 25 - HD2 HIS 7 lone 6 90 - 7 - 8681/4.0=1, 8679/4.0=1 QG2 ILE 11 - HD2 HIS 7 lone 6 84 - 7 - 8681/4.0=1, 8679/4.0=1 HB2 LYS 84 - HD2 HIS 7 lone 5 98 - 5 - QD1 LEU 51 - HD2 HIS 7 lone 5 73 - 7 - 8681/4.0=1 HG2 LYS 52 - HD2 HIS 7 lone 4 73 - 6 - 8679/4.0=1 QD1 ILE 67 - HD2 HIS 7 lone 4 87 - 4 - QG2 ILE 23 - HD2 HIS 7 lone 3 90 - 3 - QD2 LEU 36 - HD2 HIS 7 lone 3 67 - 4 - Peak 8721 from cnoeabs.peaks (1.13, 7.04, 131.16 ppm; 5.84 A): 4 out of 11 assignments used, quality = 0.98: QD1 LEU 36 + QD PHE 10 OK 75 95 - 80 - 8241=18, 2.1/8238=17...(23) HD3 LYS 52 + QD PHE 10 OK 72 86 - 83 - ~11139=11, 3.0/5509=9...(38) HD3 LYS 98 + QD PHE 10 OK 48 91 - 53 - 3.0/10728=10...(17) HB2 LYS 98 + QD PHE 10 OK 45 97 - 47 - 5.2/10728=7, 5.2/10728=7...(15) HG3 ARG 66 - QD PHE 10 OK 31 100 - 31 - 2.8/5509=3, ~2058=3...(11) HB VAL 14 - QD PHE 10 OK 27 98 - 28 - 2.1/8722=4, ~10878=3...(10) HG2 LYS 13 - QD PHE 10 OK 25 96 - 26 - 10801/3.7=6, 8787/4.5=5...(5) HG3 LYS 13 - QD PHE 10 OK 25 96 - 26 - 10801/3.7=6, 8787/4.5=5...(5) HG LEU 51 - QD PHE 10 OK 19 87 - 21 - 2.1/8723=3, ~10877=2...(8) HB2 LEU 51 - QD PHE 10 OK 16 76 - 21 - 3.1/8723=2, ~10877=2...(7) QG2 THR 5 - QD PHE 10 lone 5 100 - 5 - Peak 8722 from cnoeabs.peaks (0.97, 7.04, 131.16 ppm; 4.16 A): 4 out of 8 assignments used, quality = 0.94: QG1 VAL 25 + QD PHE 10 OK 73 100 - 73 - 8950/2.5=19, 8968=18...(17) HG13 ILE 28 + QD PHE 10 OK 46 93 - 50 - 8714/3.7=8, 8707/4.5=8...(14) HG3 LYS 52 + QD PHE 10 OK 41 73 - 56 - 1.8/8724=5, 8044/2.5=5...(22) HB2 LEU 15 + QD PHE 10 OK 32 96 - 34 - 3.1/11041=6, ~11040=4...(11) QG1 VAL 76 - QD PHE 10 OK 20 75 - 27 - 2.1/10503=5, 3.2/9922=4...(11) QG2 THR 37 - QD PHE 10 OK 19 85 - 22 - 8756/4.5=3, 9187/2.5=3...(8) QG1 VAL 14 - QD PHE 10 OK 18 86 - 21 - 8950/2.5=2, 8968=2...(8) QG2 THR 74 - QD PHE 10 OK 12 98 - 12 - 8707/4.5=1, 8714/3.7=1...(5) Peak 8723 from cnoeabs.peaks (0.87, 7.04, 131.16 ppm; 4.65 A): 4 out of 17 assignments used, quality = 0.97: QG1 VAL 69 + QD PHE 10 OK 76 89 - 86 - 9803/3.7=25, 8452/2.5=18...(22) QG2 VAL 25 + QD PHE 10 OK 59 87 - 68 - 2.1/8968=17, ~8950=14...(16) QG2 ILE 11 + QD PHE 10 OK 48 92 - 52 - 8060/3.7=15, 4.0/6084=14...(15) HD2 LYS 98 + QD PHE 10 OK 40 100 - 40 - 3.0/10728=6, 3.0/10728=6...(18) HG LEU 15 - QD PHE 10 OK 27 78 - 35 - 2.1/11041=8, ~11040=5...(9) HB2 LYS 84 - QD PHE 10 OK 23 73 - 31 - 5.0/5509=3, ~3236=2...(14) QG2 ILE 67 - QD PHE 10 OK 21 76 - 28 - 9732/4.5=4, 9742/4.5=4...(7) QD1 LEU 51 - QD PHE 10 OK 19 97 - 19 - 10877/2.2=2, 8708/4.5=2...(8) QD2 LEU 17 - QD PHE 10 OK 17 82 - 21 - 4.0/10284=3, 6089/4.5=3...(4) QD1 LEU 12 - QD PHE 10 OK 16 86 - 19 - 6089/4.5=3, 8156=1...(5) QD1 LEU 17 - QD PHE 10 OK 12 69 - 17 - 4.0/10284=3, 6089/4.5=2...(4) QG1 VAL 6 - QD PHE 10 poor 8 82 - 10 - 8673/8025=1, 10877/2.2=1 QG1 VAL 103 - QD PHE 10 lone 8 100 - 8 - QG2 VAL 102 - QD PHE 10 poor 8 75 - 11 - 10877/2.2=1, 6089/4.5=1 QG2 VAL 6 - QD PHE 10 lone 7 73 - 9 - 8673/8025=1 QG2 VAL 103 - QD PHE 10 lone 6 85 - 8 - QD1 LEU 109 - QD PHE 10 lone 4 78 - 5 - Peak 8724 from cnoeabs.peaks (0.79, 7.04, 131.16 ppm; 4.44 A): 4 out of 12 assignments used, quality = 0.99: QG2 VAL 69 + QD PHE 10 OK 82 99 - 83 - 9802/3.7=17, 2.1/8459=14...(21) QD2 LEU 36 + QD PHE 10 OK 72 100 - 72 - 8238=17, 2.1/8241=17...(17) HG2 LYS 52 + QD PHE 10 OK 61 100 - 62 - 1.8/8722=7, 1537/2.5=6...(23) QG2 ILE 28 + QD PHE 10 OK 47 99 - 48 - 4.0/9030=9, 766/4.5=6...(14) QD1 ILE 11 - QD PHE 10 OK 35 89 - 40 - 4.9/6084=11, 8063/3.7=9...(11) HB3 LEU 55 - QD PHE 10 OK 32 92 - 35 - 3.1/10792=6, ~10793=3...(16) QD1 ILE 67 - QD PHE 10 OK 23 97 - 24 - 8716/3.7=2, ~8718=2...(8) QG2 ILE 23 - QD PHE 10 OK 16 96 - 17 - ~8916=1, ~8915=1...(5) QG2 ILE 90 - QD PHE 10 OK 16 99 - 16 - 766/4.5=2, 8716/3.7=2...(6) QD1 ILE 23 - QD PHE 10 OK 14 69 - 20 - 8063/3.7=3, 185/4.5=2...(6) QG1 VAL 29 - QD PHE 10 OK 12 65 - 18 - 4.0/10282=4, 809/4.5=3...(5) QD2 LEU 109 - QD PHE 10 lone 3 69 - 5 - Peak 8733 from cnoeabs.peaks (0.80, 7.25, 131.12 ppm; 4.49 A): 4 out of 15 assignments used, quality = 0.93: QD2 LEU 36 + QE PHE 10 OK 64 98 - 66 - 8238/2.2=16, 8237=13...(18) QG2 VAL 69 + QE PHE 10 OK 50 89 - 57 - 9802/5.6=10, 9793/2.2=10...(13) HG2 LYS 52 + QE PHE 10 OK 49 99 - 50 - 3.8/11139=7, 8724/2.2=5...(17) QG2 ILE 28 + QE PHE 10 OK 26 92 - 28 - 8724/2.2=4, ~8722=4...(9) HB3 LEU 55 - QE PHE 10 OK 25 72 - 35 - 3.1/10793=5, ~11042=4...(13) QD1 ILE 67 - QE PHE 10 OK 15 100 - 16 - 8724/2.2=2, 8716/5.6=1...(4) HG LEU 15 - QE PHE 10 OK 15 56 - 27 - ~11041=6, 2.1/11040=6...(8) QD1 ILE 11 - QE PHE 10 OK 14 67 - 21 - 8063/5.6=4, ~8723=3...(7) QG2 ILE 90 - QE PHE 10 OK 12 91 - 13 - 8724/2.2=1, ~10685=1, 8716/5.6=1 QG2 ILE 23 - QE PHE 10 lone 9 100 - 9 - 8724/2.2=1 QD1 LEU 17 - QE PHE 10 poor 8 67 - 12 - ~8723=2, 4.0/10324=1...(5) QG2 VAL 102 - QE PHE 10 lone 5 60 - 8 - QG2 VAL 6 - QE PHE 10 lone 4 62 - 6 - 8673/8024=1 HB2 LYS 84 - QE PHE 10 lone 4 62 - 6 - QD1 LEU 109 - QE PHE 10 lone 1 56 - 2 - Peak 8839 from cnoeabs.peaks (0.93, 7.68, 119.97 ppm; 5.16 A): 6 out of 8 assignments used, quality = 0.88: QG1 VAL 76 + HE3 TRP 16 OK 56 99 - 57 - 9915/2.5=14, ~10880=11...(12) HG3 LYS 52 + HE3 TRP 16 OK 32 100 - 32 - 8834/4.2=7, 8832/4.2=5...(9) QG1 VAL 14 + HE3 TRP 16 OK 29 96 - 30 - 2.1/8816=6, 8834/4.2=4...(9) QG2 THR 74 + HE3 TRP 16 OK 21 79 - 27 - 9915/2.5=5, ~10880=4...(10) HB2 LEU 15 + HE3 TRP 16 OK 20 87 - 23 - 4.6/11203=9, 8834/4.2=4...(5) HG13 ILE 28 + HE3 TRP 16 OK 13 91 - 14 - 8834/4.2=2, 8840/2.5=2...(6) QG2 ILE 67 - HE3 TRP 16 poor 8 71 - 10 - 4.3/6905=1, 10784/4.3=1 QG2 VAL 103 - HE3 TRP 16 lone 3 61 - 4 - Peak 8840 from cnoeabs.peaks (0.96, 7.45, 121.04 ppm; 5.76 A): 7 out of 7 assignments used, quality = 0.93: QG1 VAL 76 + HZ3 TRP 16 OK 59 96 - 62 - 3.2/10880=19, 9915=13...(15) QG2 THR 74 + HZ3 TRP 16 OK 31 100 - 31 - 3.2/10880=7, 8839/2.5=6...(10) QG1 VAL 25 + HZ3 TRP 16 OK 31 93 - 33 - 3.2/659=5, 677=5...(11) QG1 VAL 14 + HZ3 TRP 16 OK 29 99 - 29 - 8839/2.5=7, ~8816=5...(9) HG3 LYS 52 + HZ3 TRP 16 OK 23 95 - 24 - 8839/2.5=7, 8832/6.4=5...(6) HB2 LEU 15 + HZ3 TRP 16 OK 22 100 - 22 - 8839/2.5=5, 6159/8.3=5...(5) HG13 ILE 28 + HZ3 TRP 16 OK 17 100 - 17 - 8839/2.5=3, 8121/8884=2...(7) Peak 9207 from cnoeabs.peaks (0.85, 6.35, 117.96 ppm; 5.35 A): 2 out of 14 assignments used, quality = 0.93: HG LEU 15 + QE TYR 39 OK 91 100 - 91 - 2.1/8104=41, 2.1/8101=38...(11) QG2 VAL 102 + QE TYR 39 OK 24 99 - 24 - ~10737=5, ~10876=5...(8) QD2 LEU 17 - QE TYR 39 OK 20 100 - 20 - 10210/8101=7...(6) QD1 LEU 17 - QE TYR 39 OK 15 99 - 16 - 393/8101=3, 394/8104=3...(6) QG2 VAL 25 - QE TYR 39 OK 15 100 - 15 - 8149/8972=3...(7) QD1 LEU 51 - QE TYR 39 OK 15 98 - 15 - 10735/2.2=2, 2.1/10738=2...(6) QD1 LEU 12 - QE TYR 39 OK 13 100 - 13 - 10845/8963=2...(4) HD2 LYS 98 - QE TYR 39 OK 12 91 - 14 - 3.0/10738=2, 3.5/11052=2...(5) QG2 ILE 11 - QE TYR 39 poor 10 100 - 10 - 2.1/10739=1, 10735/2.2=1 HB2 LYS 84 - QE TYR 39 lone 7 99 - 7 - 400/8101=1, 408/8104=1 QG1 VAL 103 - QE TYR 39 lone 5 85 - 6 - 2.1/10746=1 QD1 LEU 109 - QE TYR 39 lone 5 100 - 5 - QG1 VAL 6 - QE TYR 39 lone 4 100 - 4 - QG2 VAL 6 - QE TYR 39 lone 4 99 - 4 - Peak 9208 from cnoeabs.peaks (0.11, 6.35, 117.96 ppm; 5.16 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 15 + QE TYR 39 OK 95 100 - 95 - 8101=46, 8822/2.2=42...(12) QB ALA 22 + QE TYR 39 OK 89 98 - 91 - 8134/2.2=49, 8890=40...(11) QD1 ILE 61 - QE TYR 39 OK 16 97 - 16 - 9201/4.4=3, 10736/2.2=3...(6) Peak 9218 from cnoeabs.peaks (1.72, 7.12, 132.45 ppm; 4.79 A): 4 out of 8 assignments used, quality = 0.96: HG12 ILE 23 + QD PHE 40 OK 83 100 - 83 - 1.8/8903=25, 8902=22...(15) HB VAL 25 + QD PHE 40 OK 49 98 - 50 - ~8950=6, ~10400=6...(19) HG LEU 55 + QD PHE 40 OK 37 85 - 43 - 8902=9, 8906/4.5=5...(14) HB3 LEU 36 + QD PHE 40 OK 35 80 - 43 - ~10371=6, 9155/3.7=5...(13) HB3 ARG 66 - QD PHE 40 OK 30 100 - 30 - 3.0/10756=5, 1.8/10752=3...(10) HB3 PRO 35 - QD PHE 40 OK 20 61 - 33 - 2.3/5555=6, 3.9/10879=5...(12) HB3 LYS 88 - QD PHE 40 OK 14 78 - 18 - 3.0/10771=3, 3.0/8903=2...(8) HB2 GLN 96 - QD PHE 40 OK 14 100 - 14 - 4.1/7241=4, 3.0/10757=2 Peak 9219 from cnoeabs.peaks (1.09, 7.12, 132.45 ppm; 4.29 A): 3 out of 5 assignments used, quality = 0.94: HB2 LEU 51 + QD PHE 40 OK 73 97 - 75 - 10417=12, 3.0/10756=10...(31) HG LEU 51 + QD PHE 40 OK 63 90 - 70 - 2.1/10759=11...(25) HD3 LYS 98 + QD PHE 40 OK 45 86 - 52 - 3.0/10759=7, 3.5/2706=7...(18) QG2 THR 8 - QD PHE 40 OK 22 100 - 22 - 8025/2.2=6, 8686/3.7=3...(6) HB VAL 14 - QD PHE 40 OK 12 71 - 16 - ~10870=6, 2.1/10759=3...(4) Peak 9220 from cnoeabs.peaks (0.86, 7.12, 132.45 ppm; 3.72 A): 4 out of 16 assignments used, quality = 0.91: QD1 LEU 51 + QD PHE 40 OK 59 100 - 59 - 2.1/9219=8, 2.1/10759=8...(20) QG2 ILE 11 + QD PHE 40 OK 43 100 - 43 - 3.2/10754=6, 2.9/8904=6...(17) HD2 LYS 98 + QD PHE 40 OK 41 98 - 42 - 1.8/9219=6, 3.5/2706=6...(16) QG2 VAL 25 + QD PHE 40 OK 32 99 - 33 - 2.1/9218=4, 8156/2.2=4...(12) QD2 LEU 17 - QD PHE 40 OK 19 97 - 20 - 483/3.7=3, 4.0/5555=2...(8) QD1 LEU 17 - QD PHE 40 OK 17 91 - 18 - 4.0/5555=2, 475/3.7=2...(7) QG1 VAL 69 - QD PHE 40 OK 11 65 - 17 - 2.1/10755=2, 8452/2.5=2...(6) QG2 VAL 102 - QD PHE 40 OK 10 94 - 11 - 3.2/9224=1 QD1 LEU 12 - QD PHE 40 OK 10 99 - 10 - HG LEU 15 - QD PHE 40 lone 9 96 - 9 - 9210/4.5=2, 475/3.7=1 QD1 LEU 109 - QD PHE 40 lone 8 96 - 8 - 4.0/9288=1 HB2 LYS 84 - QD PHE 40 lone 7 93 - 8 - QG1 VAL 103 - QD PHE 40 lone 4 96 - 4 - QG1 VAL 6 - QD PHE 40 lone 4 97 - 4 - QG2 VAL 6 - QD PHE 40 lone 3 93 - 4 - QG2 VAL 103 - QD PHE 40 lone 2 59 - 3 - Peak 9224 from cnoeabs.peaks (4.24, 7.12, 132.45 ppm; 4.39 A): 3 out of 11 assignments used, quality = 0.95: HA ALA 47 + QD PHE 40 OK 75 96 - 78 - 2.1/9289=24, ~8307=16...(15) HA SER 38 + QD PHE 40 OK 60 100 - 61 - ~10881=10, 3.0/10756=8...(19) HA ALA 24 + QD PHE 40 OK 54 99 - 55 - 8966=21, 8973/4.5=20...(8) HA ILE 28 - QD PHE 40 OK 23 99 - 23 - 9223/2.5=3, 3.0/10752=3...(8) HA LEU 109 - QD PHE 40 OK 14 94 - 15 - 9288=2, 9223/2.5=1...(4) HA VAL 102 - QD PHE 40 OK 13 100 - 13 - 9221/4.5=2, 9223/2.5=2...(4) HA VAL 29 - QD PHE 40 OK 13 99 - 13 - 9223/2.5=1 HB THR 74 - QD PHE 40 lone 8 95 - 9 - HA HIS 59 - QD PHE 40 lone 6 69 - 9 - 1852=2, 9223/2.5=1 HA ASN 87 - QD PHE 40 lone 3 63 - 5 - HA3 GLY 106 - QD PHE 40 lone 2 99 - 2 - Peak 9227 from cnoeabs.peaks (9.30, 6.90, 131.10 ppm; 5.57 A): 2 out of 4 assignments used, quality = 1.00: H TRP 42 + QD PHE 41 OK 100 100 - 100 - 4.6=100 H PHE 41 + QD PHE 41 OK 100 100 - 100 - 4.5=100 H ALA 62 - QD PHE 41 OK 28 65 - 43 - 10405/2.2=9, 4.3/8382=8...(10) H LEU 36 - QD PHE 41 OK 15 82 - 19 - 3.6/9228=4, 6511/2.5=3...(5) Peak 9230 from cnoeabs.peaks (0.82, 6.90, 131.10 ppm; 5.45 A): 3 out of 17 assignments used, quality = 0.98: QD1 LEU 17 + QD PHE 41 OK 77 97 - 80 - 4.0/9228=15, 2.1/466=12...(20) QD2 LEU 17 + QD PHE 41 OK 72 90 - 80 - 4.0/9228=15, 2.1/466=12...(20) HG LEU 15 + QD PHE 41 OK 64 93 - 70 - 2.1/9231=15, ~10408=12...(14) QD2 LEU 36 - QD PHE 41 OK 23 73 - 31 - 1049/4.6=5, ~8242=4...(9) QG2 VAL 102 - QD PHE 41 OK 17 94 - 18 - ~9007=3, 10712/2.5=2...(6) QD1 ILE 67 - QD PHE 41 OK 10 90 - 11 - 5.0/6870=1, 9735/3.8=1 QG2 ILE 23 - QD PHE 41 OK 10 93 - 11 - 8911/8891=6, 8126/8135=2 HB2 LYS 84 - QD PHE 41 lone 8 95 - 8 - 3.0/10665=2, 10407/2.2=1 HG2 LYS 52 - QD PHE 41 lone 7 78 - 8 - ~9435=1, ~9430=1 QG2 VAL 25 - QD PHE 41 lone 6 85 - 7 - QG2 VAL 6 - QD PHE 41 lone 6 95 - 6 - ~8667=1 QD1 LEU 109 - QD PHE 41 lone 6 93 - 6 - 10741/2.2=2 QG2 ILE 11 - QD PHE 41 lone 6 78 - 8 - QG1 VAL 6 - QD PHE 41 lone 6 90 - 6 - ~8667=1 QD1 LEU 12 - QD PHE 41 lone 5 86 - 6 - QG2 ILE 28 - QD PHE 41 lone 3 57 - 6 - 8911/8891=1 QD1 LEU 51 - QD PHE 41 lone 3 67 - 5 - Peak 9231 from cnoeabs.peaks (0.13, 6.90, 131.10 ppm; 5.06 A): 2 out of 3 assignments used, quality = 0.97: QB ALA 22 + QD PHE 41 OK 90 99 - 90 - 8135=30, 11151/2.2=30...(10) QD1 LEU 15 + QD PHE 41 OK 69 95 - 72 - 8821/3.8=18...(18) QD1 ILE 61 - QD PHE 41 OK 36 71 - 50 - 3.3/8382=8, 10408/2.2=8...(17) Peak 9295 from cnoeabs.peaks (3.56, 6.70, 125.35 ppm; 4.29 A): 2 out of 7 assignments used, quality = 0.97: HA THR 74 + HD1 TRP 48 OK 87 98 - 88 - 9914=32, 4.4/8478=25...(19) HA TRP 48 + HD1 TRP 48 OK 77 87 - 89 - 4.6=80, 9342/2.6=11...(10) HA ILE 67 - HD1 TRP 48 OK 23 100 - 23 - 9342/2.6=6, 8463/9329=3...(7) HA VAL 76 - HD1 TRP 48 OK 22 63 - 35 - 9914=9, 8502/2.6=8...(8) HB3 TRP 60 - HD1 TRP 48 OK 17 93 - 18 - 9342/2.6=3, 6.4/10833=2...(9) HA GLU 56 - HD1 TRP 48 OK 13 98 - 13 - 9525/3.9=3, 9342/2.6=2 HD2 PRO 43 - HD1 TRP 48 poor 9 81 - 11 - 3.0/9324=4, 8507/8506=2, ~9343=1 Peak 9296 from cnoeabs.peaks (3.44, 7.27, 120.40 ppm; 4.76 A): 2 out of 10 assignments used, quality = 0.48: HA GLN 49 + HE3 TRP 48 OK 41 98 - 42 - 3.0/11077=12...(8) HA LEU 51 + HE3 TRP 48 OK 13 84 - 16 - 10420/6.0=3, 9354/2.5=3...(4) HB3 TRP 80 - HE3 TRP 48 poor 9 77 - 12 - 2538/4.2=4, 11290/5.3=1 HA ARG 66 - HE3 TRP 48 lone 9 97 - 9 - 5.3/8655=2 HA ALA 95 - HE3 TRP 48 poor 8 75 - 11 - 10132/4.3=2, 2.9/11077=2...(5) HA GLN 49 - HE3 TRP 60 lone 4 48 - 9 - 3.0/9352=2, 8316/4.3=1...(4) HB3 TRP 80 - HE3 TRP 60 poor 4 33 - 11 - 6.5/5698=1, 6.4/5693=1...(6) HA ARG 66 - HE3 TRP 60 lone 2 47 - 4 - HA LEU 51 - HE3 TRP 60 lone 2 37 - 5 - HA ALA 95 - HE3 TRP 60 lone 2 32 - 5 - 2.1/10130=2 Peak 9304 from cnoeabs.peaks (8.40, 6.70, 125.35 ppm; 5.46 A): 2 out of 6 assignments used, quality = 0.99: H TRP 48 + HD1 TRP 48 OK 96 99 - 98 - 5.6=95, 3.0/9298=29...(10) H ALA 73 + HD1 TRP 48 OK 80 88 - 90 - 2.9/8478=43, ~8501=30...(12) H ASP 53 - HD1 TRP 48 OK 30 93 - 33 - 4.7/10773=6, 9308/2.6=5...(12) H ASP 18 - HD1 TRP 48 OK 20 100 - 19 - 8633/3.9=3, 8629/3.9=3...(8) H LEU 55 - HD1 TRP 48 OK 11 59 - 19 - 9302/4.6=3, 4.0/9325=3...(6) H VAL 103 - HD1 TRP 48 poor 8 77 - 11 - 9308/2.6=2, 2328/8478=1...(4) Peak 9305 from cnoeabs.peaks (8.49, 6.70, 125.35 ppm; 5.02 A): 4 out of 8 assignments used, quality = 0.90: H THR 74 + HD1 TRP 48 OK 85 94 - 91 - 8657/2.6=40, 3.6/8478=38...(12) H ILE 28 + HD1 TRP 48 OK 13 84 - 15 - 9307/2.6=5, ~9340=3, 4.0/9325=2 H ASN 78 + HD1 TRP 48 OK 13 59 - 21 - 3.6/8635=10, 9307/2.6=3...(6) H SER 9 + HD1 TRP 48 OK 12 97 - 13 - 4.1/8026=5, 9307/2.6=4 H ASP 82 - HD1 TRP 48 lone 6 75 - 8 - 9307/2.6=2, 2331/8478=2 H HIS 7 - HD1 TRP 48 lone 5 94 - 5 - 9307/2.6=1 H ALA 22 - HD1 TRP 48 lone 4 67 - 5 - 9307/2.6=1 H ASP 46 - HD1 TRP 48 lone 3 91 - 3 - Peak 9323 from cnoeabs.peaks (1.52, 6.70, 125.35 ppm; 3.54 A): 2 out of 10 assignments used, quality = 0.83: QB ALA 73 + HD1 TRP 48 OK 80 100 - 80 - 8478=44, 8501/2.6=27...(13) HB3 LEU 51 + HD1 TRP 48 OK 12 61 - 20 - 3.1/10423=10, 9403/4.6=5...(4) HG LEU 109 - HD1 TRP 48 lone 9 98 - 9 - 9345/2.6=2, 2.1/9325=1 HG LEU 12 - HD1 TRP 48 lone 8 100 - 8 - 9345/2.6=1, 9314/4.6=1 HB3 LEU 83 - HD1 TRP 48 poor 7 67 - 11 - 3.1/9324=4, 3.1/9324=3...(4) HB3 LYS 84 - HD1 TRP 48 lone 7 100 - 7 - 9314/4.6=1 HB3 LEU 109 - HD1 TRP 48 lone 6 71 - 9 - 9345/2.6=2, 4.2/9894=1 HD3 LYS 88 - HD1 TRP 48 lone 5 100 - 5 - HD2 LYS 88 - HD1 TRP 48 lone 5 100 - 5 - HB3 LYS 58 - HD1 TRP 48 lone 2 75 - 3 - Peak 9324 from cnoeabs.peaks (0.58, 6.70, 125.35 ppm; 4.17 A): 4 out of 4 assignments used, quality = 0.89: QD1 ILE 77 + HD1 TRP 48 OK 77 100 - 77 - 8506=45, 8509/3.9=15...(15) QD1 LEU 83 + HD1 TRP 48 OK 26 95 - 27 - 9322/3.9=5, 9321/3.9=5...(10) HB2 PRO 43 + HD1 TRP 48 OK 18 100 - 18 - 9322/3.9=3, 9321/3.9=3...(6) QD2 LEU 83 + HD1 TRP 48 OK 18 90 - 20 - 9321/3.9=4, 9322/3.9=4...(8) Peak 9325 from cnoeabs.peaks (0.76, 6.70, 125.35 ppm; 4.70 A): 6 out of 11 assignments used, quality = 0.94: QD1 ILE 11 + HD1 TRP 48 OK 48 100 - 48 - 8746=17, 8935/9329=7...(13) QD1 ILE 23 + HD1 TRP 48 OK 47 100 - 47 - 8746=17, 9318/4.6=6...(11) QG2 VAL 69 + HD1 TRP 48 OK 37 94 - 39 - 8577/9329=12...(11) HG2 LYS 52 + HD1 TRP 48 OK 32 73 - 44 - 9413/9329=8, 2.9/10773=6...(16) HB3 LEU 55 + HD1 TRP 48 OK 29 99 - 29 - ~9846=6, ~9349=5...(10) QG1 VAL 29 + HD1 TRP 48 OK 26 99 - 26 - 9077=9, 2.1/9074=5...(8) QD2 LEU 36 - HD1 TRP 48 OK 24 79 - 30 - 2.1/9148=10, 9147=9...(7) QG2 ILE 28 - HD1 TRP 48 OK 18 91 - 20 - ~9340=3, ~9344=2...(7) QD2 LEU 109 - HD1 TRP 48 OK 17 100 - 17 - 2.1/9323=3, 8493/8478=2...(7) QG2 VAL 29 - HD1 TRP 48 OK 13 65 - 20 - 2.1/9077=7, 9074=4...(5) QG2 ILE 90 - HD1 TRP 48 poor 10 92 - 11 - ~9836=2, ~9343=1, 9348/2.6=1 Peak 9327 from cnoeabs.peaks (2.26, 7.27, 120.40 ppm; 6.00 A): 6 out of 32 assignments used, quality = 0.80: HB3 GLN 49 + HE3 TRP 48 OK 52 99 - 53 - 3.0/9296=20...(6) HG2 GLN 49 + HE3 TRP 48 OK 26 59 - 44 - 4.0/9296=18...(5) HB3 GLN 72 + HE3 TRP 48 OK 16 93 - 17 - ~2318=2, 4.5/5614=2...(6) HG2 GLN 96 + HE3 TRP 48 OK 13 100 - 13 - 4.9/10141=3, 3.5/10958=2...(4) HB2 GLN 86 + HE3 TRP 48 OK 12 100 - 12 - 4.0/7503=4, 3.0/3368=1 HG3 GLU 54 + HE3 TRP 48 OK 12 100 - 12 - 8337/4.3=2, 3.0/9484=1 HG3 GLU 94 - HE3 TRP 48 lone 10 100 - 10 - 3.7/9297=2, 3.0/9484=1 HG2 GLN 72 - HE3 TRP 48 poor 10 67 - 14 - ~2318=3, 3.5/5614=2...(5) HG2 GLN 86 - HE3 TRP 48 poor 9 84 - 11 - 5.0/7503=3, 1.8/3368=1 HB2 GLU 75 - HE3 TRP 48 lone 9 98 - 9 - 4.0/11077=2 HB3 GLU 75 - HE3 TRP 48 lone 9 98 - 9 - 4.0/11077=2 HG2 GLN 89 - HE3 TRP 60 poor 7 47 - 15 - ~10833=3, ~5655=3, ~5655=2 HB2 GLN 19 - HE3 TRP 48 lone 7 100 - 7 - HG2 GLN 96 - HE3 TRP 60 poor 7 50 - 13 - 10963/5.1=2, 3.5/10958=2...(5) HB3 GLN 49 - HE3 TRP 60 poor 6 49 - 13 - 3.9/9352=3, 3.0/9296=2...(5) HB2 GLN 19 - HE3 TRP 60 poor 6 51 - 12 - 3.0/513=2, 1.8/531=2...(4) HG2 GLU 101 - HE3 TRP 48 lone 6 88 - 6 - HG3 GLU 101 - HE3 TRP 48 lone 6 87 - 6 - HG3 GLN 89 - HE3 TRP 60 poor 5 40 - 13 - ~10833=3, ~5655=3, ~5655=2 HG2 GLN 89 - HE3 TRP 48 lone 4 98 - 5 - HG3 GLN 89 - HE3 TRP 48 lone 4 88 - 4 - HB2 GLN 86 - HE3 TRP 60 lone 3 50 - 6 - HG3 GLU 94 - HE3 TRP 60 lone 3 50 - 5 - HG2 GLN 49 - HE3 TRP 60 lone 2 24 - 10 - 4.9/9352=2, 4.0/9296=2...(4) HG3 GLU 54 - HE3 TRP 60 lone 2 51 - 4 - HG2 GLN 86 - HE3 TRP 60 lone 2 37 - 6 - HB3 GLN 72 - HE3 TRP 60 lone 2 43 - 5 - HB2 GLU 75 - HE3 TRP 60 lone 2 48 - 5 - HB3 GLU 75 - HE3 TRP 60 lone 2 48 - 5 - HG2 GLU 101 - HE3 TRP 60 lone 2 40 - 4 - HG3 GLU 101 - HE3 TRP 60 lone 2 39 - 4 - HG2 GLN 72 - HE3 TRP 60 lone 1 28 - 4 - Peak 9329 from cnoeabs.peaks (-0.13, 6.70, 125.35 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 70 + HD1 TRP 48 OK 98 100 - 98 - 9350/2.6=47, 9842=34...(24) Peak 9330 from cnoeabs.peaks (0.42, 7.32, 114.28 ppm; 4.41 A): 2 out of 3 assignments used, quality = 0.97: QD1 LEU 70 + HZ2 TRP 48 OK 95 100 - 95 - 2.1/9338=35, ~9350=25...(20) QD1 LEU 55 + HZ2 TRP 48 OK 41 99 - 42 - 9846/2.8=10, 8566/9338=6...(12) QD2 LEU 15 - HZ2 TRP 48 OK 18 91 - 19 - 9349/2.8=3, 9331/2.5=3...(7) Peak 9331 from cnoeabs.peaks (0.40, 7.07, 124.04 ppm; 5.06 A): 3 out of 3 assignments used, quality = 0.90: QD1 LEU 70 + HH2 TRP 48 OK 82 91 - 91 - 2.1/10828=28, ~9338=28...(19) QD1 LEU 55 + HH2 TRP 48 OK 30 77 - 39 - 9330/2.5=10, 9846/5.0=8...(10) QD2 LEU 15 + HH2 TRP 48 OK 16 57 - 27 - 9330/2.5=4, 3.1/10823=4...(11) Peak 9332 from cnoeabs.peaks (1.60, 7.32, 114.28 ppm; 4.38 A): 1 out of 18 assignments used, quality = 0.97: HB2 LEU 70 + HZ2 TRP 48 OK 97 100 - 97 - 9835/2.8=33, 3.1/9338=29...(22) HB2 LEU 55 - HZ2 TRP 48 OK 37 100 - 37 - 3.1/9330=8, ~9846=5...(12) HD3 LYS 31 - HZ2 TRP 48 OK 23 91 - 25 - ~9335=3, ~9335=3...(13) HD2 LYS 31 - HZ2 TRP 48 OK 23 91 - 25 - ~9335=3, ~9335=3...(13) HB2 ARG 66 - HZ2 TRP 48 OK 20 97 - 21 - 3.4/10892=3, 2.9/9336=2...(10) HG13 ILE 67 - HZ2 TRP 48 OK 16 100 - 16 - 4.0/11075=3, 9344/2.8=2...(6) HB ILE 28 - HZ2 TRP 48 OK 14 95 - 15 - 9344/2.8=3, ~9340=2...(5) HB2 GLN 50 - HZ2 TRP 48 OK 13 90 - 15 - 3.0/1396=2, ~9386=2...(7) HB ILE 11 - HZ2 TRP 48 OK 12 81 - 14 - 9344/2.8=3, ~9346=3...(5) HG13 ILE 77 - HZ2 TRP 48 poor 10 77 - 12 - 2.1/9969=6, 2455/6.5=3 HG LEU 36 - HZ2 TRP 48 poor 7 63 - 11 - 2.1/9336=3, ~9333=2...(5) HB3 LYS 13 - HZ2 TRP 48 lone 6 100 - 6 - HD2 LYS 58 - HZ2 TRP 48 lone 6 94 - 6 - QB ALA 62 - HZ2 TRP 48 lone 6 82 - 7 - 2.9/9643=2 HB3 PRO 43 - HZ2 TRP 48 lone 4 61 - 6 - 9344/2.8=1, ~9343=1, 2.3/10826=1 HB2 ARG 44 - HZ2 TRP 48 lone 2 94 - 2 - HG2 ARG 44 - HZ2 TRP 48 lone 2 77 - 2 - HG3 ARG 44 - HZ2 TRP 48 lone 2 73 - 2 - Peak 9333 from cnoeabs.peaks (1.17, 7.07, 124.04 ppm; 4.67 A): 5 out of 10 assignments used, quality = 0.94: HD3 LYS 52 + HH2 TRP 48 OK 83 99 - 84 - 9434=15, 9435/2.4=15...(24) HB2 LYS 98 + HH2 TRP 48 OK 33 93 - 36 - 9337/2.4=5, 9336/2.5=4...(16) HG3 ARG 66 + HH2 TRP 48 OK 18 69 - 26 - 2.8/9335=3, 2.8/9334=3...(11) QD1 LEU 36 + HH2 TRP 48 OK 17 96 - 18 - 9148/6.6=3, 9337/2.4=3...(5) HD2 LYS 84 + HH2 TRP 48 OK 16 67 - 23 - 1.8/10824=3, 3.0/9334=3...(11) HG2 LYS 13 - HH2 TRP 48 lone 8 95 - 9 - 9337/2.4=1, 9336/2.5=1 HG3 LYS 13 - HH2 TRP 48 lone 8 95 - 9 - 9337/2.4=1, 9336/2.5=1 HB2 LEU 12 - HH2 TRP 48 lone 7 96 - 7 - HG2 LYS 88 - HH2 TRP 48 lone 2 75 - 3 - QG2 THR 5 - HH2 TRP 48 lone 1 73 - 2 - Peak 9334 from cnoeabs.peaks (2.80, 7.07, 124.04 ppm; 5.35 A): 2 out of 8 assignments used, quality = 0.96: HE3 LYS 52 + HH2 TRP 48 OK 90 100 - 90 - 1.8/9335=17, 3.0/9333=17...(25) HB2 TRP 48 + HH2 TRP 48 OK 61 96 - 64 - 7.3=39, 5.3/9310=14...(7) HD2 ARG 66 - HH2 TRP 48 OK 39 100 - 39 - 1.8/9335=5, 10892/2.5=4...(17) HE3 LYS 84 - HH2 TRP 48 OK 36 100 - 36 - 3.0/10824=4, 3.0/9333=3...(16) HB2 PHE 10 - HH2 TRP 48 OK 30 92 - 33 - 10820/2.4=3...(17) HB2 ASN 108 - HH2 TRP 48 OK 23 89 - 25 - 2986/2.4=5, ~2993=4...(10) HB3 ASN 108 - HH2 TRP 48 OK 18 79 - 23 - ~2986=4, 2993/2.4=4...(9) HG2 GLN 81 - HH2 TRP 48 OK 11 91 - 12 - 10639/2.5=2, 11072/2.4=1 Peak 9335 from cnoeabs.peaks (2.95, 7.07, 124.04 ppm; 5.15 A): 3 out of 11 assignments used, quality = 0.95: HE2 LYS 52 + HH2 TRP 48 OK 88 100 - 88 - 3.0/9333=16...(25) HE3 LYS 31 + HH2 TRP 48 OK 38 100 - 38 - 9439=4, 1.8/9439=4...(17) HE2 LYS 31 + HH2 TRP 48 OK 38 100 - 38 - 9439=4, 1.8/9439=4...(17) HB2 TRP 60 - HH2 TRP 48 OK 21 95 - 22 - ~11075=4, ~1898=3...(9) HB3 PHE 104 - HH2 TRP 48 lone 7 97 - 7 - 10821/2.4=1 HB2 PHE 104 - HH2 TRP 48 lone 7 96 - 7 - 10821/2.4=1 HB2 ASN 71 - HH2 TRP 48 lone 5 100 - 5 - 4.4/7002=1 HB3 ASP 82 - HH2 TRP 48 lone 3 99 - 3 - HD2 ARG 44 - HH2 TRP 48 lone 3 92 - 3 - HD3 ARG 44 - HH2 TRP 48 lone 3 91 - 3 - HB3 HIS 111 - HH2 TRP 48 lone 2 100 - 2 - Peak 9337 from cnoeabs.peaks (1.16, 6.94, 121.94 ppm; 5.27 A): 2 out of 11 assignments used, quality = 0.94: HD3 LYS 52 + HZ3 TRP 48 OK 89 100 - 89 - 1.8/10819=21...(28) HB2 LYS 98 + HZ3 TRP 48 OK 42 96 - 43 - 9333/2.4=8, ~2706=4...(17) HG3 ARG 66 - HZ3 TRP 48 OK 23 77 - 30 - 9333/2.4=4, 2.8/11072=4...(10) QD1 LEU 36 - HZ3 TRP 48 OK 23 98 - 23 - 9148/6.6=5, 9333/2.4=4...(6) HD2 LYS 84 - HZ3 TRP 48 OK 16 59 - 26 - ~10824=4, 9333/2.4=3...(10) HG2 LYS 13 - HZ3 TRP 48 lone 9 98 - 9 - 9333/2.4=2, ~9333=1...(4) HG3 LYS 13 - HZ3 TRP 48 lone 9 98 - 9 - 9333/2.4=2, ~9333=1...(4) HB2 LEU 12 - HZ3 TRP 48 lone 7 93 - 7 - 9333/2.4=1 HB VAL 14 - HZ3 TRP 48 lone 4 59 - 7 - ~8817=2 HG2 LYS 88 - HZ3 TRP 48 lone 2 68 - 3 - QG2 THR 5 - HZ3 TRP 48 lone 2 81 - 3 - Peak 9338 from cnoeabs.peaks (-0.14, 7.32, 114.28 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 70 + HZ2 TRP 48 OK 97 99 - 98 - 9350/2.8=43, 2.1/9330=28...(24) Peak 9578 from cnoeabs.peaks (7.00, 7.20, 127.30 ppm; 5.48 A): 3 out of 5 assignments used, quality = 0.95: H LYS 58 + HD1 TRP 60 OK 78 99 - 79 - ~10754=22, ~9585=20...(20) H ILE 61 + HD1 TRP 60 OK 67 81 - 84 - 5.0/9603=20, 4.3/1893=18...(13) H ALA 57 + HD1 TRP 60 OK 26 90 - 30 - 9581/2.6=5, 2.9/9604=3...(12) QE PHE 41 - HD1 TRP 60 OK 18 71 - 25 - 2.2/9579=5, ~9582=5...(8) HE21 GLN 81 - HD1 TRP 60 lone 6 85 - 7 - 9581/2.6=1 Peak 9579 from cnoeabs.peaks (6.89, 7.20, 127.30 ppm; 4.14 A): 5 out of 6 assignments used, quality = 0.92: H TRP 60 + HD1 TRP 60 OK 75 99 - 76 - 5.5=42, 10270/2.6=16...(10) HH2 TRP 80 + HD1 TRP 60 OK 35 98 - 35 - 5704=6, 9582/2.6=6...(9) H ASP 65 + HD1 TRP 60 OK 28 100 - 28 - 10270/2.6=6, 6783=5...(10) QD PHE 41 + HD1 TRP 60 OK 18 98 - 18 - 9582/2.6=4, 1879/3.9=2...(7) HZ PHE 104 + HD1 TRP 60 OK 16 77 - 21 - 10859/3.9=4, 2.2/5723=3...(6) H LEU 17 - HD1 TRP 60 lone 4 70 - 5 - 4.8/10829=1 Peak 9587 from cnoeabs.peaks (1.15, 7.26, 125.17 ppm; 4.44 A): 4 out of 10 assignments used, quality = 0.93: QD1 LEU 36 + HH2 TRP 60 OK 82 100 - 82 - 8239/2.5=25...(17) HG3 LYS 13 + HH2 TRP 60 OK 28 100 - 28 - 9606/2.5=6, ~9606=4...(11) HG2 LYS 13 + HH2 TRP 60 OK 28 100 - 28 - 9606/2.5=6, ~9606=4...(11) HB2 LYS 98 + HH2 TRP 60 OK 24 100 - 24 - 9606/2.5=3, 3.8/10142=3...(12) HD3 LYS 52 - HH2 TRP 60 OK 23 100 - 23 - 9606/2.5=4, 2.9/9609=3...(8) HG3 ARG 66 - HH2 TRP 60 OK 15 90 - 17 - 9606/2.5=3, 9598/5.0=2...(6) HD3 LYS 98 - HH2 TRP 60 OK 11 57 - 19 - 3.5/10144=2, 6.3/10142=2...(12) HB VAL 14 - HH2 TRP 60 poor 9 75 - 11 - ~8818=3, 2.1/8817=1...(4) HB2 LEU 12 - HH2 TRP 60 lone 4 82 - 4 - QG2 THR 5 - HH2 TRP 60 lone 2 92 - 2 - Peak 9588 from cnoeabs.peaks (1.63, 7.46, 114.23 ppm; 4.64 A): 3 out of 13 assignments used, quality = 0.94: HD2 LYS 58 + HZ2 TRP 60 OK 88 100 - 88 - 1.8/9574=22, ~10758=20...(21) HD2 LYS 31 + HZ2 TRP 60 OK 31 100 - 31 - 10757/2.8=5, 9572=5...(10) HD3 LYS 31 + HZ2 TRP 60 OK 31 100 - 31 - 10757/2.8=5, 9572=5...(10) HB3 LYS 13 - HZ2 TRP 60 OK 26 85 - 31 - 3.0/9606=6, 3.0/9606=6...(9) HB2 LEU 55 - HZ2 TRP 60 OK 23 91 - 26 - 1.8/9607=4, ~9599=3...(11) HG13 ILE 67 - HZ2 TRP 60 OK 19 82 - 23 - 2.1/9607=4, 10757/2.8=4...(7) HB ILE 28 - HZ2 TRP 60 OK 18 100 - 18 - 3.2/10686=4, 2.1/9607=3...(7) HB2 ARG 66 - HZ2 TRP 60 OK 12 65 - 18 - 2.9/9606=3, ~9597=2...(8) HB3 PRO 43 - HZ2 TRP 60 OK 10 96 - 11 - ~11091=3, 2.3/10895=1...(4) HB ILE 11 - HZ2 TRP 60 lone 10 100 - 10 - 8757/8239=1 HB2 GLN 50 - HZ2 TRP 60 lone 7 100 - 7 - 10757/2.8=1, 9572=1 HB2 ARG 44 - HZ2 TRP 60 lone 6 100 - 6 - 10899/9576=1 HB2 LEU 70 - HZ2 TRP 60 lone 6 93 - 6 - Peak 9589 from cnoeabs.peaks (3.54, 7.22, 122.45 ppm; 6.00 A): 4 out of 8 assignments used, quality = 0.82: HB3 TRP 60 + HZ3 TRP 60 OK 67 71 - 94 - 6.4=82, ~1884=17...(11) HD2 PRO 43 + HZ3 TRP 60 OK 23 97 - 24 - 1.8/11085=9, ~10891=4...(7) HA TRP 48 + HZ3 TRP 60 OK 18 61 - 30 - 4.6/10833=7, 8645/2.5=3...(12) HA ILE 67 + HZ3 TRP 60 OK 15 92 - 16 - 9593/5.9=3, 8645/2.5=2...(6) HA THR 74 - HZ3 TRP 60 lone 9 100 - 9 - 9914/10833=2 HA PRO 43 - HZ3 TRP 60 poor 8 80 - 10 - 3.6/11085=7 HA GLU 56 - HZ3 TRP 60 lone 8 100 - 8 - 9593/5.9=2 HA VAL 76 - HZ3 TRP 60 lone 7 88 - 8 - ~11255=1 Peak 9603 from cnoeabs.peaks (0.09, 7.20, 127.30 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.94: QD1 ILE 61 + HD1 TRP 60 OK 91 98 - 94 - 10456/2.6=43...(23) QD1 LEU 15 + HD1 TRP 60 OK 33 77 - 43 - 9601/2.6=11, 9608/5.0=7...(14) QB ALA 22 - HD1 TRP 60 poor 8 59 - 13 - 10455/5.5=3, 9601/2.6=2 Peak 9605 from cnoeabs.peaks (1.36, 7.46, 114.23 ppm; 5.47 A): 1 out of 10 assignments used, quality = 0.96: HD3 LYS 58 + HZ2 TRP 60 OK 96 100 - 96 - 10758/2.8=36, 9574=28...(24) HG3 LYS 31 - HZ2 TRP 60 OK 31 100 - 32 - 9596/2.8=6, 3.0/9588=5...(10) HB3 LYS 52 - HZ2 TRP 60 OK 23 77 - 30 - 2.9/9607=5, 3.4/9606=4...(10) HG LEU 83 - HZ2 TRP 60 OK 22 97 - 22 - 2.1/10588=4, 9596/2.8=3...(10) QB ALA 64 - HZ2 TRP 60 OK 18 99 - 18 - 9596/2.8=4, 10779/5.0=3...(7) HB2 LYS 88 - HZ2 TRP 60 OK 14 84 - 16 - 9596/2.8=2, 4.8/9575=2...(6) HG3 LYS 84 - HZ2 TRP 60 lone 9 99 - 9 - 9596/2.8=2, 10779/5.0=1...(4) HG LEU 17 - HZ2 TRP 60 lone 9 94 - 9 - 9596/2.8=2, 10779/5.0=1 HD3 LYS 84 - HZ2 TRP 60 lone 9 100 - 9 - 9596/2.8=2, ~9596=1, 10779/5.0=1 QB ALA 3 - HZ2 TRP 60 lone 2 92 - 3 - Peak 9606 from cnoeabs.peaks (1.16, 7.46, 114.23 ppm; 3.87 A): 6 out of 9 assignments used, quality = 0.94: QD1 LEU 36 + HZ2 TRP 60 OK 80 100 - 80 - 8239=26, 10352/2.8=25...(18) HG3 LYS 13 + HZ2 TRP 60 OK 28 100 - 28 - 9598/2.8=4, 9587/2.5=3...(11) HG2 LYS 13 + HZ2 TRP 60 OK 28 100 - 28 - 9598/2.8=4, 9587/2.5=3...(11) HD3 LYS 52 + HZ2 TRP 60 OK 19 100 - 19 - 9598/2.8=3, 9587/2.5=3...(7) HB2 LYS 98 + HZ2 TRP 60 OK 16 99 - 16 - 9587/2.5=3, 9598/2.8=2...(6) HG3 ARG 66 + HZ2 TRP 60 OK 16 88 - 18 - 9598/2.8=3, ~9597=2...(6) HB VAL 14 - HZ2 TRP 60 lone 5 73 - 7 - 9587/2.5=1 HB2 LEU 12 - HZ2 TRP 60 lone 3 84 - 4 - QG2 THR 5 - HZ2 TRP 60 lone 1 91 - 1 - Peak 9607 from cnoeabs.peaks (0.79, 7.46, 114.23 ppm; 5.15 A): 2 out of 12 assignments used, quality = 0.94: QD2 LEU 36 + HZ2 TRP 60 OK 92 100 - 92 - ~10352=28, 2.1/8239=26...(22) HG2 LYS 52 + HZ2 TRP 60 OK 30 100 - 30 - 9609/2.5=4, 2.9/9606=4...(10) HB3 LEU 55 - HZ2 TRP 60 OK 29 90 - 33 - 9599/2.8=5, 9609/2.5=4...(14) QD1 ILE 67 - HZ2 TRP 60 OK 29 99 - 29 - 9599/2.8=5, 9609/2.5=4...(11) QG2 ILE 28 - HZ2 TRP 60 OK 21 99 - 21 - 3.2/10686=4, 9599/2.8=3...(6) QG2 ILE 90 - HZ2 TRP 60 OK 12 99 - 13 - 3.2/10686=4, 9609/2.5=2 QG2 VAL 69 - HZ2 TRP 60 OK 12 98 - 13 - 9609/2.5=2, 9599/2.8=2 QG2 ILE 23 - HZ2 TRP 60 OK 11 98 - 11 - 9599/2.8=2, 9609/2.5=1 QD1 ILE 11 - HZ2 TRP 60 lone 9 85 - 10 - 9609/2.5=1, 9599/2.8=1 QD1 ILE 23 - HZ2 TRP 60 lone 6 63 - 9 - 9609/2.5=1 QD2 LEU 109 - HZ2 TRP 60 lone 4 63 - 7 - QG1 VAL 29 - HZ2 TRP 60 lone 3 59 - 5 - 9609/2.5=1 Peak 9608 from cnoeabs.peaks (0.08, 7.46, 114.23 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.91: QD1 ILE 61 + HZ2 TRP 60 OK 88 95 - 93 - 10456/2.8=41, 9640=32...(19) QD1 LEU 15 + HZ2 TRP 60 OK 27 70 - 39 - 9601/2.8=11, 9610/2.5=9...(10) Peak 9609 from cnoeabs.peaks (0.79, 7.26, 125.17 ppm; 4.88 A): 3 out of 12 assignments used, quality = 0.92: QD2 LEU 36 + HH2 TRP 60 OK 86 100 - 86 - 9146/2.5=22, ~8239=19...(20) HG2 LYS 52 + HH2 TRP 60 OK 26 100 - 26 - 9607/2.5=4, 2.9/9587=4...(10) HB3 LEU 55 + HH2 TRP 60 OK 24 94 - 26 - 9607/2.5=4, 3.1/9493=4...(10) QD1 ILE 67 - HH2 TRP 60 OK 21 97 - 22 - 9607/2.5=4, 9599/5.0=3...(7) QG2 ILE 28 - HH2 TRP 60 OK 16 100 - 16 - 9607/2.5=3, ~10686=2...(5) QG2 VAL 69 - HH2 TRP 60 OK 13 99 - 13 - 9607/2.5=2, ~11085=1, 9599/5.0=1 QG2 ILE 90 - HH2 TRP 60 lone 10 100 - 10 - ~10686=2, 9607/2.5=2 QG2 ILE 23 - HH2 TRP 60 lone 8 96 - 9 - 9607/2.5=2 QD1 ILE 11 - HH2 TRP 60 lone 8 91 - 9 - 9607/2.5=1 QG1 VAL 29 - HH2 TRP 60 poor 7 68 - 11 - 9077/10832=3...(4) QD1 ILE 23 - HH2 TRP 60 lone 6 71 - 8 - QD2 LEU 109 - HH2 TRP 60 lone 3 71 - 4 - Peak 9610 from cnoeabs.peaks (0.08, 7.26, 125.17 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.87: QD1 ILE 61 + HH2 TRP 60 OK 83 95 - 88 - 9608/2.5=32...(22) QD1 LEU 15 + HH2 TRP 60 OK 24 70 - 34 - 9608/2.5=10, 9601/5.0=9...(7) Peak 9611 from cnoeabs.peaks (1.13, 7.22, 122.45 ppm; 6.00 A): 8 out of 11 assignments used, quality = 0.94: QD1 LEU 36 + HZ3 TRP 60 OK 68 85 - 80 - 10352/5.9=26...(14) HD3 LYS 98 + HZ3 TRP 60 OK 24 98 - 24 - ~9587=3, ~9587=3...(9) HB2 LYS 98 + HZ3 TRP 60 OK 24 89 - 26 - 9587/2.4=3, ~10143=2...(13) HG2 LYS 13 + HZ3 TRP 60 OK 21 87 - 25 - ~9587=5, ~9587=5...(6) HG3 LYS 13 + HZ3 TRP 60 OK 21 87 - 25 - ~9587=5, ~9587=5...(6) HD3 LYS 52 + HZ3 TRP 60 OK 19 71 - 27 - ~9609=4, ~9609=3...(11) HG3 ARG 66 + HZ3 TRP 60 OK 18 99 - 19 - 9598/5.9=2, ~11086=2...(7) HB VAL 14 + HZ3 TRP 60 OK 18 100 - 18 - 2.1/8818=6, ~8817=3...(6) HB2 LEU 51 - HZ3 TRP 60 lone 8 90 - 9 - 10325/10833=2, 8168/10811=1 HG LEU 51 - HZ3 TRP 60 lone 7 97 - 7 - 10325/10833=2, 8168/10811=1 QG2 THR 5 - HZ3 TRP 60 lone 3 99 - 3 - Peak 10156 from cnoeabs.peaks (3.10, 7.30, 132.56 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.95: * HB3 PHE 99 + QD PHE 99 OK 92 92 - 100 - 2.7=100 HB2 HIS 7 + QD PHE 99 OK 31 100 - 31 - 80/2.7=5, 1.8/10157=5...(12) HB3 ASN 71 - QD PHE 99 OK 26 98 - 27 - 3795/2.7=4, 3788/3.0=3...(11) HB2 TRP 16 - QD PHE 99 OK 14 65 - 22 - 1.8/8838=5, ~434=3...(8) HB3 ASN 87 - QD PHE 99 lone 8 98 - 7 - 3795/2.7=1 Peak 10157 from cnoeabs.peaks (3.02, 7.30, 132.56 ppm; 4.00 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 99 + QD PHE 99 OK 100 100 - 100 - 2.7=100 HB2 ASN 68 - QD PHE 99 OK 29 92 - 31 - 3801/2.7=4, 4.4/10846=4...(12) HB3 ASN 68 - QD PHE 99 OK 29 92 - 31 - 3801/2.7=4, 4.4/10846=4...(12) HB3 HIS 7 - QD PHE 99 OK 28 91 - 31 - 1.8/10156=7, 3801/2.7=5...(10) HB3 PHE 41 - QD PHE 99 OK 15 100 - 15 - 3801/2.7=2, ~1151=2...(6) HE3 LYS 58 - QD PHE 99 OK 14 92 - 14 - 3.9/10731=2, 3801/2.7=2 Peak 10161 from cnoeabs.peaks (0.85, 7.30, 132.56 ppm; 4.05 A): 4 out of 15 assignments used, quality = 0.96: HD2 LYS 98 + QD PHE 99 OK 70 98 - 72 - 10147=12, 1.8/10148=11...(25) QG2 VAL 102 + QD PHE 99 OK 61 95 - 64 - 10216/2.7=12...(16) QG2 VAL 25 + QD PHE 99 OK 44 99 - 45 - 3.2/5707=7, 672/3.0=5...(14) QD2 LEU 17 + QD PHE 99 OK 41 98 - 42 - 8844=5, 3.1/8541=5...(17) QD1 LEU 17 - QD PHE 99 OK 37 92 - 41 - 3.1/8541=5, 2.1/8844=5...(18) QD1 LEU 51 - QD PHE 99 OK 31 100 - 31 - 4.6/10846=4, 2.1/10915=4...(12) QD1 LEU 12 - QD PHE 99 OK 23 99 - 24 - 2.1/10914=5, 672/3.0=2...(9) QG1 VAL 69 - QD PHE 99 OK 17 63 - 27 - 4.0/10846=4, 8459/2.2=3...(11) HG LEU 15 - QD PHE 99 OK 16 96 - 17 - 2.1/10915=2, 10300=2...(4) QG1 VAL 6 - QD PHE 99 OK 14 98 - 14 - ~8667=3, ~8668=3...(5) QG2 ILE 11 - QD PHE 99 OK 14 100 - 14 - QG2 VAL 6 - QD PHE 99 OK 13 94 - 14 - ~8667=3, ~8668=3...(5) HB2 LYS 84 - QD PHE 99 lone 9 94 - 9 - 3.0/10734=2, 4.0/10846=2 QG1 VAL 103 - QD PHE 99 lone 8 95 - 8 - QD1 LEU 109 - QD PHE 99 lone 5 96 - 5 - Peak 10162 from cnoeabs.peaks (1.14, 7.30, 132.56 ppm; 4.36 A): 3 out of 11 assignments used, quality = 0.95: HB2 LYS 98 + QD PHE 99 OK 74 99 - 75 - 1.8/10731=16...(28) HD3 LYS 98 + QD PHE 99 OK 65 86 - 75 - 3.5/10731=12, 10148=11...(26) HD3 LYS 52 + QD PHE 99 OK 49 91 - 54 - 9433=8, 1.8/9428=5...(23) HB VAL 14 - QD PHE 99 OK 32 96 - 34 - 2.1/8817=8, ~10870=8...(10) HG LEU 51 - QD PHE 99 OK 29 82 - 35 - 2.1/10915=4, 4.8/10846=4...(16) HB2 LEU 51 - QD PHE 99 OK 26 69 - 38 - 4.0/10846=5, 3.0/10732=4...(16) QD1 LEU 36 - QD PHE 99 OK 24 98 - 24 - 8241/2.2=4, 8242/2.7=3...(6) HG3 ARG 66 - QD PHE 99 OK 18 99 - 18 - 1.8/10731=4, 3.8/10732=1...(4) HG2 LYS 13 - QD PHE 99 OK 14 98 - 15 - 3.0/10731=3, 4.9/10912=2 HG3 LYS 13 - QD PHE 99 OK 14 98 - 15 - 3.0/10731=3, 4.9/10912=2 QG2 THR 5 - QD PHE 99 lone 2 100 - 2 - Peak 10168 from cnoeabs.peaks (0.30, 7.30, 132.56 ppm; 4.12 A): 3 out of 4 assignments used, quality = 0.88: QG2 VAL 76 + QD PHE 99 OK 63 100 - 64 - 10503/2.2=13, 10502=10...(19) QG1 VAL 21 + QD PHE 99 OK 60 98 - 61 - 2.1/10856=17, 8875=8...(15) QD2 LEU 55 + QD PHE 99 OK 16 73 - 22 - 2.1/10915=2, 10502=2...(6) QG2 ILE 61 - QD PHE 99 poor 9 59 - 15 - 2.1/10731=2, 3.3/9639=2...(6) Peak 10264 from cnoeabs.peaks (7.15, 7.15, 127.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 16 + HD1 TRP 16 OK 100 100 - 100 Peak 10265 from cnoeabs.peaks (9.76, 7.48, 115.73 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.94: * HE1 TRP 16 + HZ2 TRP 16 OK 94 94 - 100 - 2.8=100 Peak 10266 from cnoeabs.peaks (11.12, 7.51, 114.90 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 42 + HZ2 TRP 42 OK 100 100 - 100 - 2.8=100 Peak 10271 from cnoeabs.peaks (9.20, 6.81, 114.23 ppm; 4.55 A): 1 out of 4 assignments used, quality = 1.00: * HE1 TRP 80 + HZ2 TRP 80 OK 100 100 - 100 - 2.8=100 H TRP 16 - HZ2 TRP 80 lone 6 83 - 8 - 6157/8.8=2, 4.9/8824=2, ~412=1 H GLN 27 - HZ2 TRP 80 lone 2 88 - 2 - H LEU 12 - HZ2 TRP 80 lone 1 57 - 1 - Peak 10282 from cnoeabs.peaks (8.18, 7.04, 131.16 ppm; 5.45 A): 2 out of 6 assignments used, quality = 1.00: H PHE 10 + QD PHE 10 OK 100 100 - 100 - 4.5=100 H LEU 70 + QD PHE 10 OK 65 100 - 65 - 4.2/8459=12, 121/3.7=10...(17) H VAL 29 - QD PHE 10 OK 44 93 - 48 - 4.7/9030=12, 121/3.7=8...(12) H PHE 79 - QD PHE 10 OK 27 94 - 29 - 4.1/11094=5, 4.6/11098=5...(7) HE3 TRP 42 - QD PHE 10 OK 20 97 - 20 - 5589/3.8=2, 121/3.7=2...(10) H VAL 6 - QD PHE 10 poor 7 67 - 11 - 4.0/8723=1, 8695/8694=1 Peak 10284 from cnoeabs.peaks (5.02, 7.04, 131.16 ppm; 5.41 A): 4 out of 4 assignments used, quality = 0.95: HA GLN 27 + QD PHE 10 OK 80 100 - 81 - 8045/3.7=20, 9015=18...(18) HA PHE 40 + QD PHE 10 OK 51 100 - 51 - 1118/2.5=10, 8045/3.7=9...(14) HA PRO 35 + QD PHE 10 OK 33 87 - 37 - 10941/3.7=14, 8065/4.5=7...(9) HA LEU 17 + QD PHE 10 OK 23 76 - 30 - 8065/4.5=7, 8045/3.7=4...(9) Peak 10295 from cnoeabs.peaks (1.32, 7.48, 115.73 ppm; 5.86 A): 3 out of 7 assignments used, quality = 0.81: HG LEU 83 + HZ2 TRP 16 OK 72 81 - 88 - 2.1/10788=30, ~11198=29...(11) HD3 LYS 58 + HZ2 TRP 16 OK 22 63 - 35 - 3.0/11238=10, 3.0/9575=6...(7) HG3 LYS 88 + HZ2 TRP 16 OK 15 100 - 15 - 10075/10588=7...(5) HB2 LYS 13 - HZ2 TRP 16 lone 8 95 - 8 - 3.8/11238=2, 3.8/11238=2 HB3 LYS 98 - HZ2 TRP 16 lone 5 96 - 5 - HG2 ARG 66 - HZ2 TRP 16 lone 3 71 - 4 - QB ALA 93 - HZ2 TRP 16 lone 3 98 - 3 - Peak 10296 from cnoeabs.peaks (3.77, 7.36, 124.14 ppm; 4.87 A): 3 out of 7 assignments used, quality = 0.95: HA TRP 80 + HH2 TRP 16 OK 83 100 - 83 - 10008=33, 2.9/11037=23...(12) HB2 PHE 79 + HH2 TRP 16 OK 49 85 - 58 - 4.7/11037=16...(14) HB3 TRP 16 + HH2 TRP 16 OK 39 97 - 40 - 7.3=30, 10804/2.5=7...(6) HA3 GLY 97 - HH2 TRP 16 OK 15 100 - 15 - 2682/2.4=4, ~2678=3...(5) HD3 PRO 35 - HH2 TRP 16 lone 6 97 - 6 - HA ARG 44 - HH2 TRP 16 lone 4 100 - 4 - HB2 SER 34 - HH2 TRP 16 lone 3 85 - 4 - Peak 10297 from cnoeabs.peaks (0.63, 7.36, 124.14 ppm; 4.67 A): 3 out of 3 assignments used, quality = 0.73: QD1 LEU 83 + HH2 TRP 16 OK 62 77 - 81 - 2.1/11199=31, 11198=28...(13) QD2 LEU 12 + HH2 TRP 16 OK 17 100 - 17 - 10987/2.5=7, ~671=2...(4) QD1 ILE 90 + HH2 TRP 16 OK 14 79 - 18 - 10686/2.5=10...(3) Peak 10395 from cnoeabs.peaks (4.59, 7.06, 130.20 ppm; 4.31 A): 7 out of 14 assignments used, quality = 0.91: HB THR 37 + QE PHE 40 OK 71 100 - 71 - 9173=18, 9173/2.2=17...(13) HA ILE 11 + QE PHE 40 OK 29 96 - 30 - 3.0/6084=5, 10760/2.2=4...(9) HA PHE 41 + QE PHE 40 OK 19 81 - 24 - ~6497=14, 10881/2.2=5 HA THR 8 + QE PHE 40 OK 18 99 - 18 - 3.2/8025=4, 10760/2.2=3...(6) HA ASN 71 + QE PHE 99 OK 13 86 - 16 - 3.6/7002=3, ~10156=3...(4) HB THR 37 + QE PHE 99 OK 12 88 - 13 - 2.1/8265=3, 4.3/10881=3, 9173=2 HA ASN 71 + QE PHE 40 OK 11 99 - 11 - 3.6/7002=2, 10760/2.2=2 HA THR 8 - QE PHE 99 poor 10 87 - 11 - 3.2/8025=4, ~8023=2, 3.0/8694=2 HA ASP 65 - QE PHE 40 poor 9 59 - 15 - ~5556=3, ~5556=3...(5) HA ILE 11 - QE PHE 99 lone 7 81 - 9 - 3.0/6084=2 HA PHE 41 - QE PHE 99 lone 6 66 - 10 - 1143/4.5=2, ~10157=1, ~10157=1 HA ASP 65 - QE PHE 99 lone 4 47 - 8 - ~10845=2, ~11106=1 HA ASP 18 - QE PHE 40 lone 3 73 - 4 - HA ASP 18 - QE PHE 99 lone 1 59 - 2 - Peak 10396 from cnoeabs.peaks (3.46, 7.06, 130.20 ppm; 4.16 A): 5 out of 12 assignments used, quality = 0.92: HA LEU 51 + QE PHE 40 OK 60 100 - 60 - 10756/2.2=11, 8325=9...(16) HB2 SER 38 + QE PHE 40 OK 54 88 - 62 - 8271=16, 1.8/8272=15...(13) HA LEU 51 + QE PHE 99 OK 28 88 - 32 - ~10846=4, 10732/2.2=4...(14) HA ARG 66 + QE PHE 40 OK 21 99 - 21 - 10756/2.2=5, 10763/2.2=2...(6) HA GLN 49 + QE PHE 99 OK 20 86 - 23 - 9354/2.2=3, 8316/2.2=3...(12) HA ALA 95 - QE PHE 40 OK 20 99 - 20 - 10132/2.2=6, 10132/2.2=5...(4) HA ALA 95 - QE PHE 99 OK 19 86 - 23 - ~10856=7, 8521/2.2=6...(4) HB3 TRP 80 - QE PHE 99 OK 18 87 - 21 - 10732/2.2=4, ~11109=3...(7) HA GLN 49 - QE PHE 40 OK 16 99 - 16 - 10756/2.2=4, 10763/2.2=2, 8325=2 HB2 SER 38 - QE PHE 99 OK 14 73 - 19 - 1.8/8272=5, 8271=5...(5) HA ARG 66 - QE PHE 99 poor 9 87 - 11 - 10732/2.2=1 HB3 TRP 80 - QE PHE 40 lone 9 99 - 9 - 2538/4.4=2, 10756/2.2=2 Peak 10397 from cnoeabs.peaks (2.34, 7.06, 130.20 ppm; 4.48 A): 10 out of 16 assignments used, quality = 0.94: HG2 GLU 54 + QE PHE 40 OK 70 100 - 71 - 1.8/8337=16...(16) HB3 LEU 17 + QE PHE 99 OK 26 73 - 36 - 8541/2.2=6, ~10299=3...(18) HB2 PRO 100 + QE PHE 99 OK 23 62 - 36 - 8583/4.5=8, ~10170=6...(11) HB3 LEU 17 + QE PHE 40 OK 20 88 - 22 - 10764/2.2=3, 3.0/10772=3...(10) HG2 GLU 54 + QE PHE 99 OK 19 87 - 21 - 1.8/8337=3, 8338=3...(9) HG2 GLU 75 + QE PHE 40 OK 14 69 - 20 - 10764/2.2=5, 1.8/9945=3...(7) HB2 GLU 101 + QE PHE 40 OK 14 96 - 15 - 10764/2.2=3, ~10103=1...(6) HG2 GLU 75 + QE PHE 99 OK 13 56 - 24 - 1.8/9945=5, 9946=4...(10) HB2 GLU 101 + QE PHE 99 OK 12 82 - 15 - 10194/2.2=3, ~10708=2...(7) HB2 GLN 81 + QE PHE 99 OK 11 80 - 14 - ~10659=2, ~10642=2...(6) HB3 ASP 26 - QE PHE 40 lone 7 97 - 8 - 10891/2.2=1 HB2 ASP 26 - QE PHE 40 lone 7 93 - 8 - 10891/2.2=1 HB2 GLN 81 - QE PHE 40 lone 5 95 - 6 - HB2 PRO 100 - QE PHE 40 lone 4 77 - 5 - HB3 ASP 26 - QE PHE 99 lone 2 83 - 3 - HB2 ASP 26 - QE PHE 99 lone 2 78 - 3 - Peak 10398 from cnoeabs.peaks (2.26, 7.06, 130.20 ppm; 4.13 A): 6 out of 32 assignments used, quality = 0.93: HG3 GLU 54 + QE PHE 40 OK 70 100 - 70 - 8337=17, 8337/2.2=15...(16) HB3 GLN 72 + QE PHE 99 OK 28 83 - 34 - 3.0/2319=4, 2301=4...(15) HB2 GLU 75 + QE PHE 99 OK 26 88 - 30 - 3.0/9945=4, 3.0/9946=3...(12) HB3 GLU 75 + QE PHE 99 OK 26 87 - 30 - 3.0/9945=4, 3.0/9946=3...(12) HB3 GLN 72 + QE PHE 40 OK 25 97 - 26 - 2301=3, 3.0/2319=3...(11) HG3 GLU 94 + QE PHE 40 OK 24 98 - 25 - 10103/2.2=5, ~10766=4...(8) HB2 GLU 75 - QE PHE 40 OK 21 100 - 21 - 10765/2.2=3, 3.0/9945=2...(10) HB3 GLU 75 - QE PHE 40 OK 21 100 - 21 - 10765/2.2=3, 3.0/9945=2...(10) HG2 GLN 72 - QE PHE 99 OK 20 62 - 32 - 1.8/2319=5, 2310=4...(14) HG2 GLN 72 - QE PHE 40 OK 19 77 - 24 - 1.8/2319=3, 2310=3...(12) HG3 GLU 54 - QE PHE 99 OK 18 89 - 20 - 8337=4, 1.8/10397=3...(8) HG2 GLN 96 - QE PHE 99 OK 17 89 - 19 - ~10730=3, 10729/2.2=2...(8) HB3 GLN 49 - QE PHE 99 OK 15 83 - 18 - 9359/2.2=3, 3.0/10396=2...(7) HG2 GLU 101 - QE PHE 40 OK 14 94 - 15 - 10765/2.2=2, 3.0/10397=2...(6) HG3 GLU 101 - QE PHE 40 OK 14 93 - 15 - 10765/2.2=2, 3.0/10397=2...(6) HB2 GLN 19 - QE PHE 99 OK 13 89 - 15 - ~531=3, ~513=2...(6) HG2 GLU 101 - QE PHE 99 OK 13 79 - 16 - 10708/2.2=3, 10729/2.2=2...(8) HG3 GLU 101 - QE PHE 99 OK 12 78 - 16 - 10708/2.2=3, 10729/2.2=2...(8) HB3 GLN 49 - QE PHE 40 poor 10 97 - 10 - ~10756=2, 3.0/10396=2...(4) HG2 GLN 49 - QE PHE 99 poor 8 56 - 15 - ~9359=2, 4.0/10396=2...(8) HB2 GLN 86 - QE PHE 99 lone 8 89 - 9 - 10729/2.2=1 HG2 GLN 86 - QE PHE 99 lone 7 76 - 9 - 10729/2.2=1 HG2 GLN 96 - QE PHE 40 lone 6 100 - 6 - HG3 GLU 94 - QE PHE 99 lone 6 85 - 7 - HG2 GLN 89 - QE PHE 99 lone 5 79 - 6 - HG3 GLN 89 - QE PHE 99 lone 4 66 - 5 - HG2 GLN 49 - QE PHE 40 lone 3 69 - 5 - 4.0/10396=1 HB2 GLN 86 - QE PHE 40 lone 3 100 - 3 - HB2 GLN 19 - QE PHE 40 lone 2 100 - 2 - HG2 GLN 89 - QE PHE 40 lone 2 94 - 2 - HG2 GLN 86 - QE PHE 40 lone 2 91 - 3 - HG3 GLN 89 - QE PHE 40 lone 2 81 - 2 - Peak 10399 from cnoeabs.peaks (1.10, 7.06, 130.20 ppm; 4.57 A): 4 out of 14 assignments used, quality = 0.98: HB2 LEU 51 + QE PHE 40 OK 73 100 - 73 - 9219/2.2=12...(23) HG LEU 51 + QE PHE 40 OK 70 100 - 70 - 9219/2.2=11, ~10759=8...(20) HD3 LYS 98 + QE PHE 99 OK 59 86 - 69 - 10148/2.2=11, ~10731=8...(22) HD3 LYS 98 + QE PHE 40 OK 50 99 - 50 - 9219/2.2=8, 3.0/10769=5...(14) HB2 LEU 51 - QE PHE 99 OK 30 89 - 34 - 3.0/10396=3, ~10732=3...(17) HB VAL 14 - QE PHE 99 OK 26 79 - 33 - 3.0/10870=12, ~8817=6...(9) QG2 THR 8 - QE PHE 40 OK 25 91 - 27 - 8025=6, 9219/2.2=4...(8) HG LEU 51 - QE PHE 99 OK 23 88 - 26 - ~10915=4, 4.3/10396=3...(11) HB VAL 14 - QE PHE 40 OK 19 94 - 20 - 3.0/10870=9, ~10759=2...(6) QG2 THR 8 - QE PHE 99 OK 16 76 - 21 - 8025=5, 8023/2.2=4...(5) HG3 ARG 66 - QE PHE 40 OK 14 82 - 17 - 3.8/10396=2, ~9218=2...(6) HG3 ARG 66 - QE PHE 99 poor 8 67 - 11 - ~10731=3, 10148/2.2=1 QG2 THR 5 - QE PHE 40 lone 1 79 - 1 - QG2 THR 5 - QE PHE 99 lone 1 64 - 1 - Peak 10400 from cnoeabs.peaks (1.00, 7.06, 130.20 ppm; 3.96 A): 5 out of 10 assignments used, quality = 0.90: QG2 THR 37 + QE PHE 40 OK 67 100 - 68 - 8265=18, 2.1/9173=15...(14) QG1 VAL 25 + QE PHE 40 OK 34 87 - 39 - 8968=6, 10767/2.2=5...(14) HB3 GLN 50 + QE PHE 40 OK 29 75 - 39 - 10754/2.2=8, ~9388=5...(11) QG1 VAL 25 + QE PHE 99 OK 22 72 - 30 - 8968=6, 678/4.5=4...(9) QG2 THR 37 + QE PHE 99 OK 15 89 - 16 - 8265=3, 4.0/10881=3, 2.1/9173=2 QG2 THR 33 - QE PHE 40 lone 8 94 - 9 - 10754/2.2=2, 10767/2.2=1 QG2 THR 74 - QE PHE 40 lone 4 63 - 6 - QG2 THR 74 - QE PHE 99 lone 3 50 - 6 - 3.2/9922=1 QG2 THR 33 - QE PHE 99 lone 3 79 - 4 - HB3 GLN 50 - QE PHE 99 lone 2 61 - 4 - 4.6/11246=1 Peak 10402 from cnoeabs.peaks (0.85, 7.06, 130.20 ppm; 3.67 A): 6 out of 28 assignments used, quality = 0.95: QD1 LEU 51 + QE PHE 40 OK 55 100 - 56 - 8157=7, 9220/2.2=7...(18) HD2 LYS 98 + QE PHE 99 OK 42 80 - 53 - 10147/2.2=7, ~10148=5...(24) QG2 ILE 11 + QE PHE 40 OK 38 100 - 38 - 9220/2.2=5, ~10754=4...(16) QG2 VAL 102 + QE PHE 99 OK 35 85 - 41 - ~10916=7, 10216/4.5=7...(12) HD2 LYS 98 + QE PHE 40 OK 35 95 - 37 - 9220/2.2=5, ~9219=4...(14) QG2 VAL 25 + QE PHE 40 OK 33 100 - 33 - 2.1/10400=6, 8156=5...(11) QD2 LEU 17 - QE PHE 99 OK 26 87 - 30 - 8844/2.2=4, 482/2.2=3...(15) QG2 VAL 25 - QE PHE 99 OK 25 89 - 29 - 2.1/8968=5, 8156=4...(11) QD1 LEU 17 - QE PHE 99 OK 24 83 - 29 - 10300/2.2=3, 474/2.2=2...(17) QD1 LEU 51 - QE PHE 99 OK 18 87 - 21 - 8156=2, 10161/2.2=2...(9) QD2 LEU 17 - QE PHE 40 OK 18 100 - 18 - 9220/2.2=2, 3.1/10397=2...(9) QD1 LEU 17 - QE PHE 40 OK 16 97 - 17 - 9220/2.2=2, 3.1/10397=2...(9) QD1 LEU 12 - QE PHE 99 OK 13 88 - 15 - ~10914=3, 8156=2...(4) HG LEU 15 - QE PHE 99 OK 11 86 - 12 - ~10915=1, 10300/2.2=1...(5) QD1 LEU 12 - QE PHE 40 lone 10 100 - 10 - 8156=1, 9220/2.2=1 QG2 ILE 11 - QE PHE 99 lone 9 89 - 10 - 4.0/6084=1 QG2 VAL 102 - QE PHE 40 lone 8 98 - 9 - 9220/2.2=1 HG LEU 15 - QE PHE 40 lone 8 99 - 8 - 9220/2.2=1 QD1 LEU 109 - QE PHE 40 lone 7 99 - 7 - HB2 LYS 84 - QE PHE 99 lone 6 85 - 7 - HB2 LYS 84 - QE PHE 40 lone 5 98 - 5 - QG1 VAL 6 - QE PHE 99 lone 5 87 - 6 - 10161/2.2=1 QG2 VAL 6 - QE PHE 99 lone 5 85 - 6 - QG1 VAL 6 - QE PHE 40 lone 4 100 - 4 - QG2 VAL 6 - QE PHE 40 lone 4 98 - 4 - QD1 LEU 109 - QE PHE 99 lone 3 86 - 3 - QG1 VAL 103 - QE PHE 40 lone 3 91 - 3 - QG1 VAL 103 - QE PHE 99 lone 3 76 - 4 - Peak 10405 from cnoeabs.peaks (9.32, 6.96, 131.04 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.97: H PHE 41 + QE PHE 41 OK 90 97 - 93 - 6.5=78, 6503/2.2=30...(6) H TRP 42 + QE PHE 41 OK 46 90 - 51 - 6509/5.6=24, 1148/4.4=16...(6) H ALA 62 + QE PHE 41 OK 44 94 - 47 - 9642/2.2=8, 6807=7...(14) Peak 10406 from cnoeabs.peaks (2.46, 6.96, 131.04 ppm; 5.27 A): 0 out of 9 assignments used, low quality = 0.26: HB3 ASN 20 - QE PHE 41 OK 15 97 - 15 - 8113/2.2=6, ~8112=4, 4.1/6239=1 HB2 ASP 65 - QE PHE 41 OK 14 100 - 14 - 2011/2.2=3, ~2016=2...(6) HG2 GLN 19 - QE PHE 41 poor 7 65 - 10 - ~5568=2, ~5568=2 HE3 LYS 98 - QE PHE 41 lone 5 95 - 5 - HB2 ASP 53 - QE PHE 41 lone 5 94 - 5 - 3.0/9447=1 HE2 LYS 98 - QE PHE 41 lone 5 93 - 5 - HG3 GLN 49 - QE PHE 41 lone 3 98 - 4 - HE3 LYS 13 - QE PHE 41 lone 3 89 - 3 - HG3 GLN 81 - QE PHE 41 lone 2 67 - 4 - Peak 10407 from cnoeabs.peaks (0.83, 6.96, 131.04 ppm; 4.73 A): 3 out of 17 assignments used, quality = 0.96: HG LEU 15 + QE PHE 41 OK 70 97 - 72 - ~8821=15, ~8824=15...(14) QD1 LEU 17 + QE PHE 41 OK 66 99 - 67 - 2.1/10830=10...(17) QD2 LEU 17 + QE PHE 41 OK 65 96 - 69 - 10830=12, 11147/2.2=12...(19) QG2 VAL 102 - QE PHE 41 OK 11 98 - 11 - 10830=2, 9230/2.2=2, 10712/4.4=2 HB2 LYS 84 - QE PHE 41 lone 6 99 - 6 - QD2 LEU 36 - QE PHE 41 lone 6 61 - 10 - 9230/2.2=2, 1049/6.5=2...(4) QD1 LEU 109 - QE PHE 41 lone 6 97 - 6 - 10741=3 QD1 ILE 67 - QE PHE 41 lone 5 82 - 7 - 9230/2.2=1, 9735/2.2=1 HD2 LYS 98 - QE PHE 41 lone 5 59 - 8 - 3.0/10406=2, 3.0/10406=2 QG2 VAL 6 - QE PHE 41 lone 4 99 - 4 - QG1 VAL 6 - QE PHE 41 lone 4 96 - 4 - HG2 LYS 52 - QE PHE 41 lone 4 67 - 6 - 2.9/9435=1, 2.9/9430=1 QG2 ILE 11 - QE PHE 41 lone 4 88 - 5 - QG2 VAL 25 - QE PHE 41 lone 4 93 - 5 - QD1 LEU 12 - QE PHE 41 lone 4 94 - 4 - QG2 ILE 23 - QE PHE 41 lone 4 85 - 4 - 8126/11151=1 QD1 LEU 51 - QE PHE 41 lone 3 78 - 4 - Peak 10408 from cnoeabs.peaks (0.12, 6.96, 131.04 ppm; 5.09 A): 3 out of 3 assignments used, quality = 0.98: QB ALA 22 + QE PHE 41 OK 85 99 - 86 - 11152/2.2=31, 11151=29...(14) QD1 LEU 15 + QE PHE 41 OK 78 100 - 79 - 8821/2.2=25, ~8824=17...(18) QD1 ILE 61 + QE PHE 41 OK 45 95 - 47 - 10790/2.2=7, 9231/2.2=6...(13) Peak 10409 from cnoeabs.peaks (5.14, 7.34, 121.96 ppm; 6.00 A): 3 out of 5 assignments used, quality = 0.73: HA ASP 46 + HZ3 TRP 42 OK 57 97 - 59 - 10410/2.5=22...(8) HA PHE 99 + HZ3 TRP 42 OK 25 63 - 40 - 10410/2.5=6, 3.0/5596=5...(17) HA ASN 20 + HZ3 TRP 42 OK 17 65 - 26 - 10410/2.5=6, 9265=4...(10) HA LYS 13 - HZ3 TRP 42 lone 6 99 - 6 - 10410/2.5=3 HA VAL 25 - HZ3 TRP 42 lone 4 65 - 7 - 10410/2.5=2 Peak 10410 from cnoeabs.peaks (5.14, 8.16, 120.29 ppm; 6.00 A): 3 out of 5 assignments used, quality = 0.82: HA ASP 46 + HE3 TRP 42 OK 72 98 - 74 - 3.6/10718=34...(9) HA PHE 99 + HE3 TRP 42 OK 21 69 - 30 - 10409/2.5=11, 3.0/5589=3...(8) HA ASN 20 + HE3 TRP 42 OK 18 71 - 26 - 10409/2.5=7, 9262=5...(9) HA LYS 13 - HE3 TRP 42 lone 8 98 - 8 - 10409/2.5=2, 6561/10718=1 HA VAL 25 - HE3 TRP 42 lone 5 71 - 7 - 6561/10718=2...(3) Peak 10506 from cnoeabs.peaks (2.17, 7.30, 131.10 ppm; 5.84 A): 8 out of 22 assignments used, quality = 0.92: HB VAL 102 + QE PHE 104 OK 64 77 - 84 - ~10925=27, ~10923=26...(14) HG3 GLN 96 + QE PHE 104 OK 36 60 - 62 - ~10959=13, 10964/2.2=12...(12) HG12 ILE 90 + QE PHE 79 OK 22 73 - 30 - 2.1/10509=13, ~10835=5...(7) HG3 GLN 27 + QE PHE 79 OK 18 95 - 19 - ~9011=5, ~11090=3...(6) HG3 GLN 27 + QE PHE 104 OK 17 83 - 21 - ~731=5, 10932/2.2=5...(6) HB VAL 102 + QE PHE 79 OK 14 90 - 16 - 2.1/8585=3, 4.0/10196=3...(5) HB2 PRO 35 + QE PHE 79 OK 10 96 - 11 - ~5669=1, ~5669=1...(4) HG3 GLN 96 + QE PHE 79 OK 10 71 - 15 - 4.2/11258=2, ~11260=2...(6) HB2 PRO 35 - QE PHE 104 lone 8 84 - 9 - 10932/2.2=3, ~10867=2 HG12 ILE 90 - QE PHE 104 poor 7 61 - 12 - 2.1/10509=6, 9484=1 HG2 GLU 94 - QE PHE 79 lone 7 91 - 8 - 10115/10509=3 HG2 GLU 94 - QE PHE 104 lone 7 78 - 9 - ~10860=2, 10115/10509=1 HB3 GLU 94 - QE PHE 104 lone 6 83 - 8 - ~10860=1 HG3 GLU 63 - QE PHE 104 lone 6 91 - 6 - 10932/2.2=2, ~10932=1 HG2 GLU 63 - QE PHE 104 lone 6 90 - 6 - 10932/2.2=2, ~10932=1 HB3 GLU 94 - QE PHE 79 lone 5 95 - 5 - HB3 GLU 54 - QE PHE 104 lone 4 74 - 6 - ~10860=1 HG3 GLU 63 - QE PHE 79 lone 4 100 - 4 - HG2 GLU 63 - QE PHE 79 lone 4 100 - 4 - HB3 GLU 54 - QE PHE 79 lone 4 87 - 5 - HG2 GLU 110 - QE PHE 104 lone 3 91 - 3 - HG2 GLU 110 - QE PHE 79 lone 2 100 - 2 - Peak 10507 from cnoeabs.peaks (0.93, 7.30, 131.10 ppm; 5.47 A): 5 out of 18 assignments used, quality = 0.95: QG1 VAL 76 + QE PHE 79 OK 60 98 - 61 - ~10837=13, 10836/2.2=10...(12) QG1 VAL 76 + QE PHE 104 OK 54 87 - 62 - ~10863=17, 9918/2.2=15...(10) QG1 VAL 14 + QE PHE 104 OK 40 81 - 50 - ~8818=15, 11227/2.2=14...(10) QG2 VAL 103 + QE PHE 104 OK 35 58 - 61 - ~10729=21, 10244/5.6=11...(13) HG3 LYS 52 + QE PHE 104 OK 26 88 - 30 - 11142/2.2=5, 11119/2.2=4...(9) QG1 VAL 14 - QE PHE 79 OK 25 93 - 27 - ~8816=8, 2.1/8817=5...(4) HG3 LYS 52 - QE PHE 79 OK 19 98 - 19 - 10836/2.2=4, 2.9/9433=2...(5) HG13 ILE 28 - QE PHE 79 OK 15 85 - 17 - 2.1/10509=5, 10836/2.2=3 HB2 LEU 15 - QE PHE 104 OK 15 68 - 21 - ~8821=3, ~8824=3...(8) HG13 ILE 28 - QE PHE 104 OK 14 73 - 20 - 9044/5.6=9, 2.1/10509=4 QG1 VAL 69 - QE PHE 79 OK 13 63 - 21 - ~2182=4, 10836/2.2=3...(6) QG2 THR 74 - QE PHE 79 OK 12 71 - 17 - ~9920=3, 10836/2.2=3...(5) QG2 ILE 67 - QE PHE 104 poor 8 66 - 12 - 11119/2.2=3, 11142/2.2=2 QG2 ILE 67 - QE PHE 79 lone 7 79 - 9 - 10836/2.2=2, 9732/6.5=1 HB2 LEU 15 - QE PHE 79 lone 7 81 - 9 - 10836/2.2=3 QG1 VAL 69 - QE PHE 104 poor 6 52 - 12 - 10862/2.2=2, 11142/2.2=1 QG2 THR 74 - QE PHE 104 poor 6 60 - 10 - 9918/2.2=2 QG2 VAL 103 - QE PHE 79 lone 4 69 - 6 - Peak 10508 from cnoeabs.peaks (0.85, 7.30, 131.10 ppm; 4.87 A): 5 out of 28 assignments used, quality = 0.94: QG2 VAL 102 + QE PHE 104 OK 67 88 - 76 - ~10925=19, ~10923=18...(18) QG1 VAL 103 + QE PHE 104 OK 43 77 - 56 - ~10729=16, 10233/5.6=11...(12) QD2 LEU 17 + QE PHE 104 OK 35 90 - 39 - 11147/2.2=6, 3.1/8541=5...(11) QD1 LEU 17 + QE PHE 104 OK 33 86 - 38 - 10938/2.2=5, 3.1/8541=5...(12) HD2 LYS 98 + QE PHE 79 OK 31 94 - 34 - ~10700=5, 1.8/10148=4...(12) QD1 LEU 12 - QE PHE 79 OK 30 100 - 30 - 2.1/10509=12, ~10835=8...(6) QD1 LEU 51 - QE PHE 79 OK 27 99 - 27 - ~1474=4, ~1466=4...(7) HD2 LYS 98 - QE PHE 104 OK 25 82 - 31 - 1.8/10148=4, 10147=4...(13) HB2 LYS 84 - QE PHE 79 OK 24 98 - 24 - 4.0/5673=3, ~3205=3...(10) QG2 VAL 102 - QE PHE 79 OK 20 99 - 20 - 2.1/8585=3...(7) QD1 LEU 12 - QE PHE 104 OK 18 91 - 19 - 2.1/10509=7, 10861/2.2=2...(5) HG LEU 15 - QE PHE 104 OK 17 90 - 19 - ~8821=3, 10938/2.2=3...(7) QD2 LEU 17 - QE PHE 79 OK 14 100 - 14 - 3.1/8541=1...(6) QD1 LEU 17 - QE PHE 79 OK 11 98 - 12 - 3.1/8541=1, 10300=1...(5) QD1 LEU 51 - QE PHE 104 poor 9 90 - 10 - QG2 ILE 11 - QE PHE 79 lone 8 100 - 8 - 8762/10509=1, ~8907=1 QG2 VAL 25 - QE PHE 104 lone 8 91 - 9 - QG2 ILE 11 - QE PHE 104 lone 8 91 - 9 - 10865/2.2=1 QG2 VAL 25 - QE PHE 79 lone 8 100 - 8 - HG LEU 15 - QE PHE 79 lone 7 99 - 7 - ~10836=1 QG1 VAL 6 - QE PHE 104 lone 6 90 - 7 - QG2 VAL 6 - QE PHE 104 lone 6 88 - 7 - HB2 LYS 84 - QE PHE 104 lone 6 88 - 7 - QG1 VAL 103 - QE PHE 79 lone 4 90 - 4 - QD1 LEU 109 - QE PHE 104 lone 3 90 - 4 - QD1 LEU 109 - QE PHE 79 lone 3 99 - 3 - QG1 VAL 6 - QE PHE 79 lone 3 100 - 3 - QG2 VAL 6 - QE PHE 79 lone 3 98 - 3 - Peak 10509 from cnoeabs.peaks (0.65, 7.30, 131.10 ppm; 4.79 A): 4 out of 6 assignments used, quality = 0.53: QD2 LEU 12 + QE PHE 79 OK 22 93 - 24 - 10835/2.2=9, 8078/4.4=3...(6) QD1 ILE 90 + QE PHE 79 OK 21 97 - 22 - 10685=7, 10835/2.2=5...(8) QD2 LEU 12 + QE PHE 104 OK 14 81 - 18 - 8526/8585=2, ~10861=2...(8) QD1 ILE 90 + QE PHE 104 OK 10 86 - 12 - 10685=4, 8522/8521=2 QD1 ILE 28 - QE PHE 79 poor 8 65 - 12 - 10685=2, ~10836=2...(4) QD1 ILE 28 - QE PHE 104 poor 7 54 - 13 - 8180/5.6=4, 10685=2...(4) Peak 10510 from cnoeabs.peaks (0.57, 7.30, 131.10 ppm; 6.00 A): 3 out of 8 assignments used, quality = 0.97: QD2 LEU 83 + QE PHE 79 OK 86 99 - 87 - 10839/2.2=27, ~10835=21...(15) QD1 LEU 83 + QE PHE 79 OK 60 75 - 81 - ~10839=24, 2.1/10593=17...(15) QD1 ILE 77 + QE PHE 79 OK 36 96 - 37 - 10839/2.2=7, 9968/6.5=7...(7) HB2 PRO 43 - QE PHE 79 OK 22 98 - 22 - 10839/2.2=7, 11096/4.4=6...(5) QD2 LEU 83 - QE PHE 104 OK 16 90 - 18 - 10247/4.4=3, 10247/4.4=3...(6) QD1 ILE 77 - QE PHE 104 OK 16 85 - 19 - ~9967=3, 9969=3...(5) HB2 PRO 43 - QE PHE 104 poor 10 86 - 11 - ~11129=2, ~9247=2...(4) QD1 LEU 83 - QE PHE 104 poor 9 63 - 14 - 2.1/10593=2, 2.1/10587=1...(5) Peak 10511 from cnoeabs.peaks (-0.03, 7.30, 131.10 ppm; 5.58 A): 4 out of 4 assignments used, quality = 0.90: QB ALA 95 + QE PHE 104 OK 53 91 - 59 - 11120/2.2=28...(5) QB ALA 95 + QE PHE 79 OK 47 100 - 48 - 10838/2.2=16, ~10133=10...(9) HB VAL 21 + QE PHE 104 OK 38 89 - 43 - 11120/2.2=15, ~10863=12...(7) HB VAL 21 + QE PHE 79 OK 37 99 - 37 - 10838/2.2=12, ~10837=10...(6) Peak 10512 from cnoeabs.peaks (5.10, 6.81, 114.23 ppm; 6.00 A): 4 out of 4 assignments used, quality = 0.90: HA ASN 20 + HZ2 TRP 80 OK 70 99 - 71 - 3.0/8114=29, ~8861=22...(12) HA PHE 99 + HZ2 TRP 80 OK 58 99 - 58 - 10726/2.5=14, ~10845=9...(15) HA VAL 25 + HZ2 TRP 80 OK 15 99 - 15 - 10726/2.5=4...(6) HA ASP 46 + HZ2 TRP 80 OK 10 77 - 13 - 11243/2.5=3, 9245/8563=2...(6) Peak 10513 from cnoeabs.peaks (4.49, 6.81, 114.23 ppm; 5.16 A): 3 out of 11 assignments used, quality = 0.75: HA TRP 60 + HZ2 TRP 80 OK 58 95 - 61 - 10454=17, 10514/2.8=11...(12) HA GLN 19 + HZ2 TRP 80 OK 28 100 - 29 - 3.6/8114=25, 513/5.0=1 HA PRO 100 + HZ2 TRP 80 OK 19 100 - 19 - 4.8/10512=9, 2801/6.5=4...(4) HA ALA 45 - HZ2 TRP 80 lone 6 94 - 6 - ~10908=2, 4.9/10512=2 HA LYS 88 - HZ2 TRP 80 lone 5 100 - 5 - 9425/10902=1 HA GLN 89 - HZ2 TRP 80 lone 4 99 - 4 - HA ASN 68 - HZ2 TRP 80 lone 4 96 - 4 - HA SER 107 - HZ2 TRP 80 lone 4 97 - 4 - HA SER 9 - HZ2 TRP 80 lone 3 85 - 4 - 10792/2.8=2 HA SER 4 - HZ2 TRP 80 lone 3 100 - 3 - HA TYR 39 - HZ2 TRP 80 lone 2 77 - 3 - Peak 10515 from cnoeabs.peaks (3.87, 6.87, 124.11 ppm; 5.77 A): 3 out of 9 assignments used, quality = 0.93: HD3 PRO 43 + HH2 TRP 80 OK 87 100 - 87 - 11129=36, 1.8/9247=33...(10) HA GLN 81 + HH2 TRP 80 OK 33 100 - 33 - 10661/2.4=16...(4) HA ILE 61 + HH2 TRP 80 OK 26 71 - 36 - 2.9/6790=8, ~6794=6...(8) HA VAL 69 - HH2 TRP 80 lone 7 100 - 7 - 1201/9247=1, 10897/2.4=1 HB3 SER 107 - HH2 TRP 80 lone 6 95 - 7 - 10897/2.4=1 HB2 SER 107 - HH2 TRP 80 lone 6 85 - 7 - 10897/2.4=1 HB3 SER 4 - HH2 TRP 80 lone 4 100 - 4 - HA GLU 94 - HH2 TRP 80 lone 4 99 - 4 - HA3 GLY 32 - HH2 TRP 80 lone 2 75 - 3 - Peak 10517 from cnoeabs.peaks (2.72, 6.81, 114.23 ppm; 5.79 A): 3 out of 5 assignments used, quality = 0.68: HE2 LYS 84 + HZ2 TRP 80 OK 58 89 - 66 - 10906/2.5=24...(8) HB3 ASP 18 + HZ2 TRP 80 OK 14 85 - 17 - ~10514=4, 10906/2.5=3...(6) HB2 ASP 18 + HZ2 TRP 80 OK 11 80 - 14 - ~10514=4, ~10906=3...(5) HB2 ASN 87 - HZ2 TRP 80 lone 6 83 - 7 - 10906/2.5=3, 3381=1 HB2 ASP 82 - HZ2 TRP 80 lone 4 59 - 6 - 10906/2.5=2, ~10792=1 Peak 10704 from cnoeabs.peaks (3.50, 6.93, 128.27 ppm; 5.37 A): 6 out of 7 assignments used, quality = 0.87: HA VAL 76 + HZ PHE 99 OK 66 96 - 69 - 9922/2.2=18...(14) HB3 TRP 80 + HZ PHE 99 OK 22 73 - 30 - 3.0/11109=7, 5.3/11124=7...(8) HB2 SER 38 + HZ PHE 99 OK 21 95 - 22 - ~8272=5, 8271/2.2=5...(7) HA LEU 51 + HZ PHE 99 OK 19 65 - 28 - 10732/3.8=5, 2.9/11102=5...(10) HD2 PRO 43 + HZ PHE 99 OK 13 87 - 15 - 9244/5.9=9 HA ALA 95 + HZ PHE 99 OK 11 75 - 14 - 8521/3.8=5, 10921/2.2=3 HA PRO 43 - HZ PHE 99 lone 7 99 - 7 - 2510/9992=1 Peak 10705 from cnoeabs.peaks (0.93, 6.93, 128.27 ppm; 6.00 A): 3 out of 9 assignments used, quality = 0.93: QG1 VAL 76 + HZ PHE 99 OK 79 99 - 80 - 2.1/10855=21...(16) HG3 LYS 52 + HZ PHE 99 OK 46 99 - 46 - 2.9/9430=8, 10917/3.8=7...(11) QG1 VAL 14 + HZ PHE 99 OK 34 95 - 37 - ~10870=15, 10917/3.8=7...(10) QG1 VAL 69 - HZ PHE 99 OK 24 59 - 41 - 3.2/8462=7, 4.0/11102=7...(11) HB2 LEU 15 - HZ PHE 99 OK 17 84 - 20 - 3.1/8823=3, 3.1/8102=3...(5) QG2 THR 74 - HZ PHE 99 OK 13 75 - 17 - 10917/3.8=2, 10985=2...(7) HG13 ILE 28 - HZ PHE 99 OK 11 88 - 12 - 10917/3.8=3...(3) QG2 ILE 67 - HZ PHE 99 poor 9 75 - 11 - 9746/5.8=2, 8448/9785=1 QG2 VAL 103 - HZ PHE 99 lone 3 65 - 5 - Peak 10709 from cnoeabs.peaks (0.81, 7.15, 127.26 ppm; 6.00 A): 0 out of 18 assignments used, low quality = 0.29: QD2 LEU 36 - HD1 TRP 16 OK 20 95 - 21 - 1050/4.6=6, 2.1/9150=5...(5) HG2 LYS 52 - HD1 TRP 16 OK 11 97 - 12 - 1529/3.9=5, 3.8/5521=4 QG2 VAL 102 - HD1 TRP 16 poor 8 73 - 10 - 8845/5.4=2, 2.1/10828=1...(4) QD2 LEU 17 - HD1 TRP 16 poor 7 65 - 11 - 8845/5.4=4, 10711/3.9=2 QG2 ILE 23 - HD1 TRP 16 lone 6 100 - 6 - 3.2/8903=1 QG2 VAL 25 - HD1 TRP 16 poor 6 57 - 11 - 2.1/11227=3, 6161/5.4=2 QD1 LEU 12 - HD1 TRP 16 lone 6 59 - 10 - 225/5.4=3, 226/4.6=2, 671/5.0=1 HB2 LYS 84 - HD1 TRP 16 lone 6 75 - 8 - 3.0/5522=1, 3217/3.9=1 QD1 LEU 17 - HD1 TRP 16 lone 5 79 - 6 - 6161/5.4=2 HG LEU 15 - HD1 TRP 16 lone 5 69 - 7 - 6161/5.4=2, 8678/4.6=1 QG2 ILE 28 - HD1 TRP 16 lone 4 85 - 5 - 8912/3.9=1 QG2 VAL 69 - HD1 TRP 16 lone 3 81 - 4 - 2182/5.1=1 QD1 ILE 67 - HD1 TRP 16 lone 3 100 - 3 - HB3 LEU 55 - HD1 TRP 16 lone 3 61 - 5 - 11008/3.9=1 QG2 ILE 90 - HD1 TRP 16 lone 3 84 - 3 - QD1 LEU 109 - HD1 TRP 16 lone 2 69 - 4 - QG2 VAL 6 - HD1 TRP 16 lone 2 75 - 3 - QG1 VAL 6 - HD1 TRP 16 lone 2 65 - 3 - Peak 10710 from cnoeabs.peaks (11.11, 6.83, 127.11 ppm; 5.93 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 42 + HD1 TRP 42 OK 100 100 - 100 - 2.6=100 Peak 10711 from cnoeabs.peaks (7.29, 6.83, 127.11 ppm; 5.85 A): 3 out of 14 assignments used, quality = 0.92: HH2 TRP 42 + HD1 TRP 42 OK 67 94 - 71 - 6.6=69, 10989/10717=3 HE3 TRP 80 + HD1 TRP 42 OK 66 100 - 67 - ~10723=26, 2.5/10712=21...(10) QD PHE 99 + HD1 TRP 42 OK 26 100 - 27 - 10168/10714=4, 11106=4...(9) HE3 TRP 60 - HD1 TRP 42 OK 19 100 - 19 - 2.5/10712=5, ~10777=4...(6) QE PHE 79 - HD1 TRP 42 OK 19 98 - 20 - 2.2/10712=3, ~10777=2...(7) H ASN 20 - HD1 TRP 42 OK 13 95 - 14 - 8114=4, 10776/2.6=1...(5) QE PHE 104 - HD1 TRP 42 OK 11 95 - 12 - ~10269=2, 10776/2.6=1, 5725=1 HH2 TRP 60 - HD1 TRP 42 OK 11 65 - 16 - 2.4/10712=5, ~10777=4...(5) HZ PHE 10 - HD1 TRP 42 poor 9 84 - 11 - 2.2/10712=2, ~10777=1 H PHE 99 - HD1 TRP 42 poor 8 63 - 13 - 3.3/11105=3, 4.5/11106=3...(5) HE3 TRP 48 - HD1 TRP 42 lone 6 90 - 7 - 10989/10717=2 HZ2 TRP 48 - HD1 TRP 42 lone 5 84 - 6 - HE22 GLN 86 - HD1 TRP 42 lone 4 90 - 5 - HE22 GLN 81 - HD1 TRP 42 lone 2 59 - 3 - Peak 10712 from cnoeabs.peaks (7.22, 6.83, 127.11 ppm; 5.49 A): 3 out of 8 assignments used, quality = 0.70: HZ3 TRP 80 + HD1 TRP 42 OK 61 100 - 61 - 10723/2.6=32, 5695=14...(12) HZ3 TRP 60 + HD1 TRP 42 OK 15 100 - 15 - 10777/2.6=5, 2.5/10711=2...(5) HD21 ASN 85 + HD1 TRP 42 OK 10 99 - 11 - 7482/3.9=3, 7482/3.9=3 HZ PHE 79 - HD1 TRP 42 poor 8 79 - 10 - 10777/2.6=3, 2.2/10711=3 HD1 TRP 60 - HD1 TRP 42 lone 7 85 - 8 - 10777/2.6=2, 5.1/10711=2 QE PHE 10 - HD1 TRP 42 lone 7 77 - 9 - 10777/2.6=2, 2.2/10711=1 H PHE 99 - HD1 TRP 42 lone 6 63 - 9 - 3.3/11105=3, 4.5/10711=3 HH2 TRP 60 - HD1 TRP 42 lone 6 61 - 9 - ~10777=3, 4.3/10711=2 Peak 10713 from cnoeabs.peaks (3.52, 6.83, 127.11 ppm; 5.30 A): 3 out of 6 assignments used, quality = 0.65: HD2 PRO 43 + HD1 TRP 42 OK 38 99 - 39 - 11130=16, 10411/4.5=12...(6) HA VAL 76 + HD1 TRP 42 OK 26 100 - 26 - 3.2/10714=10...(6) HA PRO 43 + HD1 TRP 42 OK 23 100 - 23 - 3.6/11130=11, 3.6/8563=8...(4) HA THR 74 - HD1 TRP 42 poor 9 85 - 11 - 9907/9967=4, 10411/4.5=1...(4) HA GLU 56 - HD1 TRP 42 lone 4 85 - 4 - 10411/4.5=2 HB2 SER 38 - HD1 TRP 42 lone 2 73 - 3 - Peak 10714 from cnoeabs.peaks (0.30, 6.83, 127.11 ppm; 5.15 A): 3 out of 4 assignments used, quality = 0.88: QG1 VAL 21 + HD1 TRP 42 OK 79 99 - 80 - 10860/2.6=43, ~10861=28...(9) QG2 VAL 76 + HD1 TRP 42 OK 36 100 - 36 - 3.2/10713=8, 11257/5.0=5...(11) QD2 LEU 55 + HD1 TRP 42 OK 10 75 - 14 - 9239/3.9=2, 9239/3.9=2...(6) QG2 ILE 61 - HD1 TRP 42 lone 4 61 - 7 - 9235/5.9=2 Peak 10715 from cnoeabs.peaks (3.16, 8.16, 120.29 ppm; 6.00 A): 3 out of 9 assignments used, quality = 1.00: HB3 TRP 42 + HE3 TRP 42 OK 98 98 - 100 - 4.2=100 HB2 TRP 42 + HE3 TRP 42 OK 98 98 - 100 - 4.2=100 HB3 ASP 46 + HE3 TRP 42 OK 69 99 - 70 - 4.6/10718=29...(11) HB3 PHE 99 - HE3 TRP 42 OK 23 59 - 38 - 3.0/10410=8, ~10409=7...(11) HA LYS 52 - HE3 TRP 42 OK 17 100 - 17 - 8330/2230=3, 1167/4.7=2...(7) HB2 TRP 16 - HE3 TRP 42 lone 7 90 - 8 - 7.3/5589=2 HB3 ASN 85 - HE3 TRP 42 lone 6 79 - 7 - 1167/4.7=1 HB2 HIS 59 - HE3 TRP 42 lone 6 90 - 6 - 10445/4.3=1 HB3 HIS 59 - HE3 TRP 42 lone 5 87 - 6 - 10445/4.3=1 Peak 10716 from cnoeabs.peaks (1.45, 8.16, 120.29 ppm; 5.82 A): 4 out of 14 assignments used, quality = 0.94: QB ALA 47 + HE3 TRP 42 OK 67 87 - 77 - 2.9/10718=35...(10) QB ALA 45 + HE3 TRP 42 OK 56 95 - 59 - 9261/6.2=16, 5.0/9262=16...(8) HG LEU 70 + HE3 TRP 42 OK 40 87 - 47 - 2.1/2230=6, 2.9/2205=6...(13) HB ILE 77 + HE3 TRP 42 OK 33 99 - 33 - 2.1/11063=12, 3.2/9968=9...(8) HB2 LEU 36 - HE3 TRP 42 OK 16 100 - 15 - 1025/6.2=6, 10780/4.7=3 HG13 ILE 11 - HE3 TRP 42 OK 10 79 - 13 - 6565/10718=2, 5.0/6080=1 HG2 PRO 43 - HE3 TRP 42 poor 8 79 - 10 - 10780/4.7=3, 3.8/11283=3 QB ALA 57 - HE3 TRP 42 lone 6 99 - 6 - HG3 LYS 58 - HE3 TRP 42 lone 6 96 - 6 - 10780/4.7=2 HG2 LYS 31 - HE3 TRP 42 lone 5 81 - 7 - HD3 LYS 13 - HE3 TRP 42 lone 5 82 - 6 - 5.4/10410=2, 297/10410=1 HD2 LYS 13 - HE3 TRP 42 lone 5 82 - 6 - 5.4/10410=2, 297/10410=1 HB2 LEU 109 - HE3 TRP 42 lone 5 84 - 6 - HB3 LEU 51 - HE3 TRP 42 lone 4 71 - 6 - 9408/2230=2 Peak 10717 from cnoeabs.peaks (-0.32, 6.83, 127.11 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.84: QG2 ILE 77 + HD1 TRP 42 OK 84 99 - 85 - 10790/2.6=38, 9967=35...(11) Peak 10718 from cnoeabs.peaks (7.88, 8.16, 120.29 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.72: H ALA 47 + HE3 TRP 42 OK 72 93 - 77 - 9290/4.7=24, 9263=20...(11) Peak 10723 from cnoeabs.peaks (11.13, 7.22, 121.83 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.69: HE1 TRP 42 + HZ3 TRP 80 OK 69 98 - 71 - 10777=27, 2.6/10712=21...(13) Peak 10725 from cnoeabs.peaks (3.52, 6.87, 124.11 ppm; 6.00 A): 3 out of 6 assignments used, quality = 0.97: HD2 PRO 43 + HH2 TRP 80 OK 85 97 - 88 - 1.8/11129=36, 9247=35...(11) HA PRO 43 + HH2 TRP 80 OK 64 100 - 64 - 3.6/11129=32...(5) HA VAL 76 + HH2 TRP 80 OK 40 100 - 40 - 3.2/9918=10, ~10783=10...(7) HA THR 74 - HH2 TRP 80 lone 7 77 - 9 - 3.2/9918=1 HA GLU 56 - HH2 TRP 80 lone 6 77 - 7 - 1208/11129=2 HB2 SER 38 - HH2 TRP 80 lone 4 82 - 5 - 10898/2.4=1 Peak 10726 from cnoeabs.peaks (5.10, 6.87, 124.11 ppm; 6.00 A): 4 out of 4 assignments used, quality = 0.88: HA ASN 20 + HH2 TRP 80 OK 66 97 - 68 - ~8114=24, 10512/2.5=22...(13) HA PHE 99 + HH2 TRP 80 OK 54 98 - 56 - 10512/2.5=17...(12) HA VAL 25 + HH2 TRP 80 OK 15 97 - 15 - 10512/2.5=4...(4) HA ASP 46 + HH2 TRP 80 OK 11 67 - 16 - 10512/2.5=3...(5) Peak 10727 from cnoeabs.peaks (1.97, 7.04, 131.16 ppm; 5.55 A): 3 out of 18 assignments used, quality = 1.00: HB VAL 69 + QD PHE 10 OK 87 100 - 87 - ~8452=17, ~8718=16...(22) HB2 GLN 27 + QD PHE 10 OK 83 100 - 83 - 3.0/11088=19...(24) HB3 GLN 27 + QD PHE 10 OK 83 100 - 83 - 3.0/11088=19...(24) HB2 GLN 72 - QD PHE 10 OK 41 92 - 45 - 4.0/7002=5, 3.0/2319=5...(16) HB3 LEU 70 - QD PHE 10 OK 38 86 - 45 - 4.0/10282=8, ~9418=7...(13) HG2 PRO 100 - QD PHE 10 OK 26 98 - 27 - ~11140=5, 2.3/10876=4...(9) HG3 PRO 100 - QD PHE 10 OK 26 98 - 27 - ~11140=5, 2.3/10876=4...(9) HB3 PRO 100 - QD PHE 10 OK 23 89 - 26 - ~11140=4, 3.0/10876=4...(10) HB ILE 90 - QD PHE 10 OK 21 96 - 22 - 8711/3.7=2, 2.1/8724=2...(6) HG13 ILE 90 - QD PHE 10 OK 18 92 - 19 - 8711/3.7=2, 3.2/8724=2...(6) HB2 LYS 31 - QD PHE 10 OK 13 99 - 13 - 8711/3.7=1, 10179=1 HB VAL 6 - QD PHE 10 OK 12 90 - 14 - 2.1/8723=1, 52/4.5=1...(6) HB3 GLN 19 - QD PHE 10 OK 12 99 - 12 - 3.0/11047=2, 3.0/10728=2...(4) HB2 GLU 54 - QD PHE 10 OK 11 95 - 11 - 3.0/9946=1 HB2 GLU 94 - QD PHE 10 lone 8 99 - 8 - HB3 GLU 63 - QD PHE 10 lone 7 76 - 9 - 3.0/10876=1 HB3 GLU 101 - QD PHE 10 lone 6 83 - 7 - 1.8/10972=1 HB3 GLN 89 - QD PHE 10 lone 5 92 - 5 - Peak 10728 from cnoeabs.peaks (2.44, 7.04, 131.16 ppm; 5.57 A): 4 out of 7 assignments used, quality = 0.82: HB2 ASP 65 + QD PHE 10 OK 47 96 - 49 - 3.0/10466=12, 1.8/5510=7...(13) HE2 LYS 98 + QD PHE 10 OK 37 100 - 37 - 3.0/8721=4, ~10877=4...(15) HE3 LYS 98 + QD PHE 10 OK 37 100 - 37 - 3.0/8721=4, ~10877=4...(15) HG3 GLN 49 + QD PHE 10 OK 14 98 - 14 - ~10929=4, ~9357=2...(4) HG2 GLN 19 - QD PHE 10 lone 7 96 - 8 - 3.8/11047=2 HB3 ASN 20 - QD PHE 10 lone 4 99 - 4 - HB2 ASP 53 - QD PHE 10 lone 1 59 - 2 - Peak 10729 from cnoeabs.peaks (2.27, 7.30, 132.56 ppm; 4.50 A): 9 out of 16 assignments used, quality = 0.93: HB3 GLU 75 + QD PHE 99 OK 34 100 - 34 - ~9945=4, 10499/2.2=3...(15) HB2 GLU 75 + QD PHE 99 OK 34 100 - 34 - ~9945=4, 10499/2.2=3...(15) HB3 GLN 72 + QD PHE 99 OK 27 99 - 28 - 2301/2.2=3, 10781/3.8=3...(11) HB3 GLN 49 + QD PHE 99 OK 24 92 - 26 - 9359=3, 1.8/9357=3...(12) HG2 GLN 96 + QD PHE 99 OK 24 100 - 24 - 1.8/10965=4, 3.5/10958=3...(9) HG3 GLU 54 + QD PHE 99 OK 24 99 - 24 - 8337/2.2=3, 3.0/9484=3...(9) HG2 GLN 72 + QD PHE 99 OK 23 85 - 28 - 2310/2.2=4, ~2319=3...(13) HG2 GLU 101 + QD PHE 99 OK 22 97 - 23 - 4.9/10182=6, 10708/3.8=2...(5) HG3 GLU 101 + QD PHE 99 OK 22 96 - 23 - 4.9/10182=6, 10708/3.8=2...(5) HB2 GLN 19 - QD PHE 99 OK 22 99 - 22 - 1.8/531=5, 3.0/513=4...(8) HG2 GLN 49 - QD PHE 99 OK 15 78 - 19 - 2.9/9359=2, 2.9/9357=2...(8) HB2 GLN 86 - QD PHE 99 OK 12 100 - 12 - 522=1 HG2 GLN 86 - QD PHE 99 OK 12 95 - 12 - 1.8/10973=1 HG3 GLU 94 - QD PHE 99 lone 9 95 - 9 - 3.0/9484=1 HG2 GLN 89 - QD PHE 99 lone 8 87 - 9 - HG3 GLN 89 - QD PHE 99 lone 6 71 - 8 - Peak 10730 from cnoeabs.peaks (2.21, 7.30, 132.56 ppm; 4.86 A): 5 out of 9 assignments used, quality = 0.91: HB VAL 102 + QD PHE 99 OK 61 85 - 72 - 2.1/10916=18...(19) HB2 ASN 20 + QD PHE 99 OK 53 100 - 53 - 557=11, 2.9/5707=10...(10) HG3 GLN 96 + QD PHE 99 OK 29 96 - 30 - 10965=5, 3.5/10958=4...(14) HG3 GLN 27 + QD PHE 99 OK 17 76 - 22 - ~11088=5, 10163/2.7=3...(6) HB3 GLN 49 + QD PHE 99 OK 16 65 - 25 - 1.8/9357=3, 3.0/10732=3...(11) HG3 GLN 89 - QD PHE 99 poor 9 89 - 10 - 10163/2.7=1, 10965=1 HG2 GLN 89 - QD PHE 99 lone 6 73 - 8 - HG3 GLU 94 - QD PHE 99 lone 5 59 - 8 - 3.0/9484=1 HB2 PRO 35 - QD PHE 99 lone 4 75 - 5 - Peak 10731 from cnoeabs.peaks (1.29, 7.30, 132.56 ppm; 4.60 A): 6 out of 8 assignments used, quality = 0.88: HB3 LYS 98 + QD PHE 99 OK 72 96 - 75 - 3.0/10916=12, 10145=10...(27) HG2 LYS 58 + QD PHE 99 OK 19 96 - 20 - 1791/2.7=2, 3.9/10157=2...(7) HG2 ARG 66 + QD PHE 99 OK 18 100 - 18 - 7884/4.5=3, 1.8/10162=2 HB2 LYS 13 + QD PHE 99 OK 16 97 - 17 - 7884/4.5=3, 4.0/10912=3...(4) HB ILE 61 + QD PHE 99 OK 12 89 - 14 - 2.1/10168=3, 3.0/9634=2...(6) HG12 ILE 28 + QD PHE 99 OK 11 85 - 13 - 2.1/10914=4, 1.8/10917=3 HG3 LYS 88 - QD PHE 99 lone 6 83 - 7 - 7884/4.5=1 QB ALA 93 - QD PHE 99 lone 5 94 - 5 - Peak 10732 from cnoeabs.peaks (3.49, 7.30, 132.56 ppm; 5.10 A): 5 out of 8 assignments used, quality = 0.93: HB3 TRP 80 + QD PHE 99 OK 51 97 - 53 - 2541/4.5=6, 2544=6...(17) HA VAL 76 + QD PHE 99 OK 48 69 - 70 - 3.2/10168=17...(15) HA LEU 51 + QD PHE 99 OK 43 94 - 46 - 2.9/10846=8, 3.9/10915=5...(16) HA ALA 95 + QD PHE 99 OK 38 98 - 39 - 2.1/10856=15, 8521=8...(10) HA GLN 49 + QD PHE 99 OK 24 75 - 32 - 3.0/9352=4, 3.0/9359=3...(12) HB2 SER 38 - QD PHE 99 OK 22 100 - 22 - 8271/2.2=5, ~8272=5...(7) HA ARG 66 - QD PHE 99 OK 17 78 - 22 - 3.8/10731=4, 3.8/10162=2...(5) HA PRO 43 - QD PHE 99 lone 5 78 - 7 - 10704/3.8=1 Peak 10733 from cnoeabs.peaks (3.63, 7.30, 132.56 ppm; 4.75 A): 1 out of 7 assignments used, quality = 0.99: HD3 PRO 100 + QD PHE 99 OK 99 99 - 100 - 4.5=100 HB3 PHE 79 - QD PHE 99 OK 44 69 - 65 - 2.4/10846=19...(12) HB2 SER 9 - QD PHE 99 OK 34 96 - 35 - 8701/2.2=6, 2779/3.0=5...(10) HB3 SER 9 - QD PHE 99 OK 33 95 - 35 - 8701/2.2=6, 2779/3.0=5...(10) HB3 SER 34 - QD PHE 99 lone 7 91 - 7 - 2786/4.5=1, 2779/3.0=1 HA2 GLY 97 - QD PHE 99 lone 5 71 - 7 - 10703/4.5=3 HA2 GLY 30 - QD PHE 99 lone 4 91 - 4 - Peak 10734 from cnoeabs.peaks (3.81, 7.30, 132.56 ppm; 5.18 A): 4 out of 9 assignments used, quality = 0.93: HB2 PHE 79 + QD PHE 99 OK 65 87 - 75 - 2.4/10846=20, ~11094=15...(15) HA LYS 98 + QD PHE 99 OK 64 100 - 64 - 3.0/10731=17...(14) HB3 TRP 16 + QD PHE 99 OK 26 69 - 38 - 8838=7, 1.8/10156=6...(12) HA ALA 73 + QD PHE 99 OK 23 100 - 23 - 9903/10168=5, 7882/4.5=3...(6) HA LYS 84 - QD PHE 99 OK 21 99 - 21 - 2.9/10846=3, 7882/4.5=2...(5) HB2 SER 105 - QD PHE 99 OK 15 100 - 15 - 3.9/10912=3, 7882/4.5=3 HB3 SER 105 - QD PHE 99 OK 15 100 - 15 - 3.9/10912=3, 7882/4.5=3 HA3 GLY 32 - QD PHE 99 lone 2 89 - 3 - HB3 SER 107 - QD PHE 99 lone 1 65 - 2 - Peak 10735 from cnoeabs.peaks (0.84, 6.61, 133.02 ppm; 5.71 A): 1 out of 16 assignments used, quality = 0.97: HG LEU 15 + QD TYR 39 OK 97 100 - 97 - 2.1/8822=47, 2.1/8825=42...(17) QG2 ILE 23 - QD TYR 39 OK 44 69 - 64 - 3.2/10773=33...(4) QG2 VAL 102 - QD TYR 39 OK 28 100 - 28 - 2.1/10737=8, 9207/2.2=4...(7) QD2 LEU 17 - QD TYR 39 OK 27 100 - 27 - 10210/8822=9...(7) QD1 LEU 51 - QD TYR 39 OK 24 92 - 26 - 4.6/10742=5...(9) QG2 VAL 25 - QD TYR 39 OK 23 99 - 24 - 8155/10773=6...(8) QD1 LEU 17 - QD TYR 39 OK 21 100 - 21 - 393/8822=4, 394/8825=3...(7) QD1 LEU 12 - QD TYR 39 OK 20 99 - 20 - 8155/10773=5...(6) QG2 ILE 11 - QD TYR 39 OK 13 97 - 13 - 9210/4.6=3, 9207/2.2=2...(4) HD2 LYS 98 - QD TYR 39 OK 12 77 - 15 - 9207/2.2=2, ~10738=2...(6) HB2 LYS 84 - QD TYR 39 lone 9 100 - 9 - 400/8822=2, 9207/2.2=1 QD1 LEU 109 - QD TYR 39 lone 8 100 - 8 - 8149/8147=1 QD1 ILE 67 - QD TYR 39 poor 8 65 - 12 - ~10746=2, ~10739=2, 8429/8825=2 QG2 VAL 6 - QD TYR 39 lone 6 100 - 6 - QG1 VAL 6 - QD TYR 39 lone 6 100 - 6 - QG1 VAL 103 - QD TYR 39 lone 5 69 - 7 - ~10746=1 Peak 10736 from cnoeabs.peaks (0.13, 6.61, 133.02 ppm; 4.36 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 22 + QD TYR 39 OK 95 100 - 95 - 8134=50, 8130/2.5=32...(12) QD1 LEU 15 + QD TYR 39 OK 90 99 - 91 - 8822=37, 8101/2.2=26...(17) QD1 ILE 61 - QD TYR 39 OK 12 85 - 14 - 9201/2.5=3, 9202/2.5=2...(5) Peak 10737 from cnoeabs.peaks (0.20, 6.61, 133.02 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.94: QB ALA 24 + QD TYR 39 OK 94 99 - 94 - 8147=50, 9199/3.7=36...(11) QG1 VAL 102 - QD TYR 39 OK 22 89 - 25 - 8279/4.6=5, 3.2/10741=4...(9) Peak 10738 from cnoeabs.peaks (0.44, 6.35, 117.96 ppm; 6.00 A): 1 out of 6 assignments used, quality = 0.96: QD2 LEU 15 + QE TYR 39 OK 96 100 - 96 - 8104=44, 8825/2.2=44...(11) QD1 LEU 55 - QE TYR 39 OK 18 99 - 19 - 9511/8101=4, 8125/8890=4...(4) HB2 LYS 52 - QE TYR 39 OK 15 73 - 21 - 2.9/10746=4...(7) QD1 LEU 70 - QE TYR 39 OK 12 93 - 13 - 3.1/10739=2, 9511/8101=2 HG3 LYS 98 - QE TYR 39 OK 12 69 - 17 - 3.0/11051=2, 3.0/11052=2...(5) QD2 LEU 51 - QE TYR 39 OK 11 65 - 17 - 2.1/9207=3, ~10735=2...(6) Peak 10739 from cnoeabs.peaks (1.60, 6.35, 117.96 ppm; 6.00 A): 5 out of 17 assignments used, quality = 0.69: HB3 LYS 13 + QE TYR 39 OK 40 100 - 40 - 3.0/8537=14, 3.0/8537=14...(5) HB2 GLN 50 + QE TYR 39 OK 26 84 - 31 - ~5549=8, 3.0/1436=8...(6) HB2 LEU 55 + QE TYR 39 OK 13 100 - 13 - 1667/8104=4, 3.1/10738=4 HG13 ILE 67 + QE TYR 39 OK 11 100 - 11 - 3.2/10746=3, 8941/8963=1 HB2 LEU 70 + QE TYR 39 OK 11 99 - 11 - 3.1/10738=3, 2211/8104=3 HB2 ARG 66 - QE TYR 39 lone 10 99 - 10 - 2.9/11052=2, 9705/8104=2 HB ILE 28 - QE TYR 39 lone 8 91 - 9 - ~10741=2, 8941/8963=1...(4) HD2 LYS 58 - QE TYR 39 lone 8 89 - 9 - 9396/8101=2 HB ILE 11 - QE TYR 39 poor 7 73 - 10 - 2.1/9207=2, ~10735=1 HG LEU 36 - QE TYR 39 lone 6 71 - 8 - 2.1/11052=3 QB ALA 62 - QE TYR 39 lone 4 88 - 4 - 9651/5.7=1 HD3 LYS 31 - QE TYR 39 lone 4 85 - 4 - HD2 LYS 31 - QE TYR 39 lone 4 85 - 4 - HB2 ARG 44 - QE TYR 39 lone 3 89 - 3 - HG13 ILE 77 - QE TYR 39 lone 3 84 - 4 - HG2 ARG 44 - QE TYR 39 lone 2 84 - 3 - HG3 ARG 44 - QE TYR 39 lone 2 80 - 3 - Peak 10740 from cnoeabs.peaks (4.51, 6.61, 133.02 ppm; 5.74 A): 1 out of 11 assignments used, quality = 0.98: HA TYR 39 + QD TYR 39 OK 98 98 - 100 - 3.7=100 HA ALA 45 - QD TYR 39 OK 20 100 - 20 - ~9271=5, ~8296=4...(6) HA ASN 68 - QD TYR 39 OK 19 100 - 19 - 6472/4.5=4, 1103/2.5=4...(5) HA TRP 60 - QD TYR 39 OK 10 100 - 10 - 1103/2.5=3, 1110/2.5=2...(4) HA ASP 65 - QD TYR 39 poor 9 67 - 14 - 6480/4.6=4, 1103/2.5=2...(5) HA GLN 89 - QD TYR 39 lone 8 99 - 8 - 1103/2.5=1, 6480/4.6=1...(4) HA LYS 88 - QD TYR 39 lone 7 97 - 8 - 6480/4.6=2, 1103/2.5=1...(4) HA SER 4 - QD TYR 39 lone 6 90 - 7 - HA GLN 19 - QD TYR 39 lone 6 95 - 6 - 1103/2.5=1, 1110/2.5=1 HA PRO 100 - QD TYR 39 lone 6 98 - 6 - HA SER 107 - QD TYR 39 lone 2 75 - 2 - Peak 10741 from cnoeabs.peaks (4.23, 6.61, 133.02 ppm; 6.00 A): 5 out of 10 assignments used, quality = 0.93: HA ALA 24 + QD TYR 39 OK 82 86 - 95 - 2.1/8147=49, ~10747=31...(11) HA SER 38 + QD TYR 39 OK 36 98 - 37 - 1084/4.5=28, 9221/4.6=4, ~1602=3 HA VAL 102 + QD TYR 39 OK 25 97 - 25 - 3.2/10737=8, 3.2/10735=3...(9) HA ALA 47 + QD TYR 39 OK 13 100 - 13 - 9221/4.6=6, 6469/4.5=2 HA ILE 28 + QD TYR 39 OK 11 88 - 13 - 9221/4.6=4, 656/8147=2...(5) HA VAL 29 - QD TYR 39 lone 9 100 - 9 - 9221/4.6=1, 6469/4.5=1...(4) HA LEU 109 - QD TYR 39 lone 6 75 - 8 - 9221/4.6=1 HA HIS 59 - QD TYR 39 lone 5 92 - 6 - 11081/4.5=3 HB THR 74 - QD TYR 39 lone 5 100 - 5 - 6469/4.5=1 HA3 GLY 106 - QD TYR 39 lone 3 100 - 3 - Peak 10742 from cnoeabs.peaks (7.72, 6.61, 133.02 ppm; 6.00 A): 1 out of 5 assignments used, quality = 1.00: H TYR 39 + QD TYR 39 OK 100 100 - 100 - 4.5=100 H LEU 51 - QD TYR 39 OK 30 90 - 33 - 1102/2.5=9, 6479/4.6=6...(7) H VAL 69 - QD TYR 39 OK 16 71 - 22 - 1095/3.7=5, 1102/2.5=4...(7) QD PHE 79 - QD TYR 39 OK 13 77 - 17 - 1102/2.5=3, 1095/3.7=3...(6) HE3 TRP 16 - QD TYR 39 lone 5 65 - 8 - 1102/2.5=1, 6479/4.6=1...(4) Peak 10743 from cnoeabs.peaks (8.90, 6.61, 133.02 ppm; 6.00 A): 2 out of 6 assignments used, quality = 0.98: H ALA 24 + QD TYR 39 OK 91 95 - 95 - 2.9/8147=47, 8963/2.2=38...(12) H LEU 15 + QD TYR 39 OK 80 98 - 81 - 4.8/8822=35...(7) H TRP 80 - QD TYR 39 OK 13 89 - 15 - 4.5/10742=2, 10745/2.2=2...(6) H SER 105 - QD TYR 39 poor 7 57 - 13 - 404/8825=4, 396/8822=3...(4) H ASN 71 - QD TYR 39 lone 6 65 - 9 - 6965/8825=1, 6956/3.7=1 H GLY 30 - QD TYR 39 lone 6 71 - 9 - 655/8147=2, 3.5/10741=2 Peak 10744 from cnoeabs.peaks (9.07, 6.61, 133.02 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: H PHE 40 + QD TYR 39 OK 100 100 - 100 - 4.6=100 Peak 10745 from cnoeabs.peaks (8.89, 6.35, 117.96 ppm; 5.67 A): 2 out of 7 assignments used, quality = 0.92: H LEU 15 + QE TYR 39 OK 81 99 - 81 - 4.8/8104=30, 4.8/8101=28...(10) H ALA 24 + QE TYR 39 OK 60 69 - 87 - 2.9/10747=34, ~8147=32...(10) H LYS 13 - QE TYR 39 OK 23 71 - 33 - 4.9/8537=10, 4.9/8537=10...(5) H SER 105 - QE TYR 39 OK 12 89 - 14 - 10255/8104=4, 396/8101=3...(4) H TRP 80 - QE TYR 39 OK 12 100 - 12 - 10743/2.2=2, 404/8104=2...(5) H GLU 101 - QE TYR 39 lone 4 73 - 5 - 10203/8972=1 H ALA 64 - QE TYR 39 lone 2 61 - 4 - Peak 10746 from cnoeabs.peaks (0.92, 6.35, 117.96 ppm; 5.66 A): 4 out of 8 assignments used, quality = 0.76: HB2 LEU 15 + QE TYR 39 OK 60 65 - 92 - 3.1/8104=39, 3.1/8101=36...(10) QG1 VAL 14 + QE TYR 39 OK 23 82 - 28 - 4.2/11050=17...(4) HG3 LYS 52 + QE TYR 39 OK 15 93 - 16 - 2.9/10738=3...(6) QG2 ILE 67 + QE TYR 39 OK 10 91 - 11 - 9753/8104=3, 3.2/10739=2 QG1 VAL 69 - QE TYR 39 lone 6 79 - 8 - 9801/5.7=2, 8451/8104=2 QG1 VAL 76 - QE TYR 39 lone 5 92 - 6 - QG2 VAL 103 - QE TYR 39 lone 5 84 - 5 - 2.1/11051=1 HG13 ILE 28 - QE TYR 39 lone 4 71 - 6 - 3.0/10739=2 Peak 10747 from cnoeabs.peaks (0.18, 6.35, 117.96 ppm; 5.82 A): 1 out of 1 assignment used, quality = 0.88: QB ALA 24 + QE TYR 39 OK 88 96 - 92 - 8147/2.2=47, 8972=41...(11) Peak 10748 from cnoeabs.peaks (7.68, 7.12, 132.45 ppm; 6.00 A): 3 out of 8 assignments used, quality = 0.95: H LEU 51 + QD PHE 40 OK 84 96 - 88 - 2.9/10756=15...(23) H TYR 39 + QD PHE 40 OK 54 75 - 73 - 4.6/10749=38...(12) H VAL 69 + QD PHE 40 OK 35 100 - 35 - 6928/2.2=4, 3.6/10771=4...(12) QD PHE 79 - QD PHE 40 OK 27 100 - 27 - 10841/2.2=3, 2.4/10757=3...(8) H LYS 84 - QD PHE 40 OK 21 89 - 23 - 10372/2.5=3, 3.6/10757=3...(6) HE3 TRP 16 - QD PHE 40 OK 14 100 - 14 - 6.0/11202=1 H GLU 94 - QD PHE 40 poor 7 69 - 10 - 4.9/10103=4, 3.9/8336=1 HD21 ASN 108 - QD PHE 40 lone 2 59 - 3 - Peak 10749 from cnoeabs.peaks (9.07, 7.12, 132.45 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.98: H PHE 40 + QD PHE 40 OK 98 100 - 98 - 4.5=94, 6486/2.5=21...(10) Peak 10750 from cnoeabs.peaks (9.30, 7.12, 132.45 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: H PHE 41 + QD PHE 40 OK 100 100 - 100 - 4.6=100 H TRP 42 + QD PHE 40 OK 59 100 - 59 - 4.6/6497=28, 1139/2.5=11...(7) H LEU 36 - QD PHE 40 OK 39 82 - 47 - ~10371=9, 3.6/5555=7...(11) H ALA 62 - QD PHE 40 OK 16 65 - 24 - ~8390=5, 9653/2.5=5...(7) Peak 10752 from cnoeabs.peaks (1.61, 7.12, 132.45 ppm; 4.85 A): 4 out of 16 assignments used, quality = 0.94: HB2 GLN 50 + QD PHE 40 OK 70 97 - 72 - 1.8/10754=17...(15) HB ILE 11 + QD PHE 40 OK 58 92 - 63 - 2.9/10754=11...(21) HB ILE 28 + QD PHE 40 OK 33 99 - 33 - 9032/3.7=9, 3.0/9224=3...(11) HB2 LEU 55 + QD PHE 40 OK 33 99 - 33 - 3.0/8902=6, 1.8/10755=4...(12) HG13 ILE 77 - QD PHE 40 OK 26 59 - 44 - 4.1/5557=8, 1.8/10759=7...(11) HB2 ARG 66 - QD PHE 40 OK 25 88 - 28 - 3.0/10756=5, 1.8/9218=4...(10) HB2 LEU 70 - QD PHE 40 OK 18 100 - 18 - 2.9/10753=3, ~9841=3...(6) HD2 LYS 31 - QD PHE 40 OK 12 98 - 12 - 3.0/10753=2 HD3 LYS 31 - QD PHE 40 OK 12 98 - 12 - 3.0/10753=2 HD2 LYS 58 - QD PHE 40 OK 12 99 - 12 - 9232/4.6=3 HB2 ARG 44 - QD PHE 40 OK 11 99 - 12 - 9258/4.6=7 QB ALA 62 - QD PHE 40 OK 11 65 - 17 - 8390/2.5=4, ~9653=3...(6) HG13 ILE 67 - QD PHE 40 lone 8 97 - 8 - HB3 LYS 13 - QD PHE 40 lone 7 98 - 7 - HB3 PRO 43 - QD PHE 40 lone 4 78 - 5 - HG2 ARG 44 - QD PHE 40 lone 1 59 - 2 - Peak 10753 from cnoeabs.peaks (1.43, 7.12, 132.45 ppm; 4.19 A): 2 out of 10 assignments used, quality = 0.94: QB ALA 47 + QD PHE 40 OK 87 100 - 87 - 9289=31, 8307/2.5=23...(20) HG13 ILE 11 + QD PHE 40 OK 56 99 - 57 - 1.8/10754=11, 2.1/8904=9...(17) HB ILE 77 - QD PHE 40 OK 31 77 - 40 - 3.0/5557=7, 2431/2.5=5...(14) HB2 LEU 36 - QD PHE 40 OK 27 82 - 33 - ~10371=5, 1.8/9218=4...(13) HG LEU 70 - QD PHE 40 OK 18 100 - 18 - ~9841=2, 9214/2.5=2...(8) HB3 LYS 52 - QD PHE 40 OK 13 65 - 20 - 1.8/10759=4, 9214/2.5=2...(9) HG2 LYS 31 - QD PHE 40 OK 11 99 - 11 - 9214/2.5=1 QB ALA 45 - QD PHE 40 poor 10 63 - 15 - 8296/9389=3, 9261/4.6=3...(6) QB ALA 57 - QD PHE 40 lone 6 99 - 6 - HG3 LYS 58 - QD PHE 40 lone 5 67 - 7 - 9233/4.6=1 Peak 10754 from cnoeabs.peaks (1.02, 7.12, 132.45 ppm; 4.30 A): 4 out of 4 assignments used, quality = 0.89: HB3 GLN 50 + QD PHE 40 OK 61 100 - 62 - 3.0/9388=10, 4.5/9389=10...(16) HG12 ILE 11 + QD PHE 40 OK 46 86 - 54 - 2.1/8904=10, 1.8/10753=8...(18) QG2 THR 37 + QD PHE 40 OK 42 82 - 51 - 8265/2.2=14, ~9173=11...(7) QG2 THR 33 + QD PHE 40 OK 13 99 - 13 - 10400/2.2=1...(3) Peak 10755 from cnoeabs.peaks (0.77, 7.12, 132.45 ppm; 4.70 A): 3 out of 12 assignments used, quality = 0.95: QD1 ILE 23 + QD PHE 40 OK 74 95 - 78 - 2.1/8903=23, 2.1/8902=18...(15) QD1 ILE 11 + QD PHE 40 OK 67 100 - 67 - 8904=12, 2.1/10754=12...(19) QG2 ILE 23 + QD PHE 40 OK 47 71 - 67 - 3.2/8903=19, 3.2/8902=15...(13) QD2 LEU 36 - QD PHE 40 OK 40 91 - 43 - 9160/3.7=5, 9149=5...(14) QG2 VAL 69 - QD PHE 40 OK 35 99 - 35 - 9807/2.5=3, 9793/2.2=3...(12) HB3 LEU 55 - QD PHE 40 OK 33 100 - 33 - 3.0/8902=6, 1.8/10752=4...(13) QG2 ILE 28 - QD PHE 40 OK 25 98 - 25 - 2.1/10752=3, 8913/2.5=3...(8) HG2 LYS 52 - QD PHE 40 OK 22 88 - 25 - 2.9/10759=4, 2.9/10753=2...(8) QG1 VAL 29 - QD PHE 40 OK 13 93 - 14 - 3.2/9224=2 QD2 LEU 109 - QD PHE 40 OK 13 95 - 13 - 4.0/9288=2, 2.1/9220=1 QG2 ILE 90 - QD PHE 40 OK 11 98 - 11 - QD1 ILE 67 - QD PHE 40 lone 7 75 - 9 - Peak 10756 from cnoeabs.peaks (3.47, 7.12, 132.45 ppm; 4.26 A): 6 out of 6 assignments used, quality = 0.91: HA LEU 51 + QD PHE 40 OK 59 100 - 59 - 3.0/9219=10, 8325/2.2=8...(17) HB2 SER 38 + QD PHE 40 OK 49 97 - 51 - 8271/2.2=14, ~8272=10...(13) HA ARG 66 + QD PHE 40 OK 25 94 - 27 - ~6857=3, 3.0/9218=3...(8) HA ALA 95 + QD PHE 40 OK 21 100 - 21 - 10132=5, 10132/2.2=5...(4) HA GLN 49 + QD PHE 40 OK 20 92 - 22 - 3.6/9383=9, ~10817=2...(4) HB3 TRP 80 + QD PHE 40 OK 11 100 - 11 - 2538/2.5=3, 2538/5557=2 Peak 10757 from cnoeabs.peaks (3.68, 7.12, 132.45 ppm; 5.12 A): 4 out of 12 assignments used, quality = 0.93: HA GLN 50 + QD PHE 40 OK 66 93 - 71 - 3.0/10754=15...(14) HB3 SER 38 + QD PHE 40 OK 64 91 - 70 - 8272/2.2=17, ~8271=14...(16) HD2 PRO 35 + QD PHE 40 OK 24 96 - 25 - 3.6/5555=5, 961/3.7=4...(7) HA2 GLY 97 + QD PHE 40 OK 22 96 - 23 - 3.0/7241=5, 2681=5...(7) HA LEU 83 - QD PHE 40 OK 20 100 - 20 - ~10374=3, ~10524=3...(7) HA LEU 55 - QD PHE 40 OK 19 82 - 23 - 4.3/8902=5, 3.0/10752=3...(7) HB3 PHE 79 - QD PHE 40 OK 19 97 - 19 - 2.4/10748=3, ~10841=2...(10) HA GLN 96 - QD PHE 40 OK 15 96 - 16 - 3.6/7241=5, 3.0/9218=2...(4) HA GLU 63 - QD PHE 40 OK 13 99 - 13 - ~10882=2, 10562/2.5=2 HB3 SER 9 - QD PHE 40 lone 6 73 - 9 - ~8701=1, ~8697=1 HB2 SER 9 - QD PHE 40 lone 6 69 - 9 - ~8701=1, ~8697=1 HB3 SER 34 - QD PHE 40 lone 3 80 - 4 - Peak 10758 from cnoeabs.peaks (3.69, 7.06, 130.20 ppm; 5.32 A): 3 out of 20 assignments used, quality = 0.96: HB3 SER 38 + QE PHE 40 OK 76 99 - 77 - 8272=20, 3.9/10881=19...(14) HB3 PHE 79 + QE PHE 99 OK 58 70 - 83 - 9992/2.2=19...(16) HA GLN 50 + QE PHE 40 OK 58 100 - 58 - ~10754=11, ~9383=10...(13) HB3 SER 38 - QE PHE 99 OK 26 86 - 29 - 8272=7, 1.8/8271=5...(7) HA LEU 55 - QE PHE 40 OK 21 96 - 22 - 10757/2.2=3, ~10752=3...(9) HD2 PRO 35 - QE PHE 40 OK 19 100 - 19 - 10757/2.2=3, 3.6/10772=3...(6) HA2 GLY 97 - QE PHE 40 OK 18 84 - 21 - 2681/2.2=4, ~7241=4...(7) HB3 PHE 79 - QE PHE 40 OK 12 85 - 14 - 10757/2.2=3, ~10748=3...(4) HA GLN 96 - QE PHE 40 OK 12 100 - 12 - 10757/2.2=2, ~9218=1...(4) HA GLN 96 - QE PHE 99 OK 11 88 - 13 - 11258/2.2=4, 3.0/10884=2 HA LEU 83 - QE PHE 40 OK 10 100 - 10 - 10757/2.2=3, 10562/4.4=1 HA GLU 63 - QE PHE 40 poor 10 94 - 11 - 10757/2.2=2, 10562/4.4=1 HA LEU 55 - QE PHE 99 poor 9 81 - 11 - 11258/2.2=2, 3.9/8353=2...(4) HA LEU 83 - QE PHE 99 lone 9 88 - 10 - 10695/2.2=2, 3.6/11246=1 HA GLN 50 - QE PHE 99 lone 8 87 - 9 - 3.6/11246=3 HD2 PRO 35 - QE PHE 99 lone 8 88 - 9 - HA2 GLY 97 - QE PHE 99 lone 7 69 - 9 - 3.6/5561=2, 10703/6.5=1...(4) HA GLU 63 - QE PHE 99 lone 5 79 - 7 - 9668/2.2=1 HB3 SER 34 - QE PHE 99 lone 2 47 - 5 - HB3 SER 34 - QE PHE 40 lone 2 59 - 3 - Peak 10759 from cnoeabs.peaks (0.47, 7.12, 132.45 ppm; 4.61 A): 3 out of 6 assignments used, quality = 0.95: QD2 LEU 51 + QD PHE 40 OK 80 100 - 80 - 2.1/9219=12, 3.1/9219=11...(27) HG3 LYS 98 + QD PHE 40 OK 62 100 - 62 - 3.0/2706=9, 3.0/2696=8...(20) HG12 ILE 77 + QD PHE 40 OK 38 85 - 45 - 4.1/5557=7, 2447/2.5=7...(14) HB2 LYS 52 - QD PHE 40 OK 27 100 - 27 - 1.8/10753=2, ~9214=2...(10) QG2 VAL 14 - QD PHE 40 OK 22 82 - 26 - ~10870=6, 2.1/9219=2...(7) QD2 LEU 15 - QD PHE 40 poor 8 69 - 12 - 2.1/9220=1 Peak 10760 from cnoeabs.peaks (4.59, 7.09, 128.43 ppm; 5.47 A): 5 out of 6 assignments used, quality = 0.91: HB THR 37 + HZ PHE 40 OK 77 100 - 77 - 9173/2.2=20, 9173=19...(12) HA ILE 11 + HZ PHE 40 OK 31 93 - 34 - 10395/2.2=7, 10881/3.8=6...(10) HA THR 8 + HZ PHE 40 OK 22 100 - 22 - ~8025=4, 10395/2.2=4...(6) HA PHE 41 + HZ PHE 40 OK 17 85 - 20 - 10881/3.8=7, 10395/2.2=4...(4) HA ASN 71 + HZ PHE 40 OK 13 100 - 13 - 10395/2.2=3, 10881/3.8=2 HA ASP 18 - HZ PHE 40 lone 3 68 - 4 - Peak 10762 from cnoeabs.peaks (4.24, 7.06, 130.20 ppm; 6.00 A): 4 out of 22 assignments used, quality = 0.99: HA SER 38 + QE PHE 40 OK 81 100 - 82 - 3.0/10881=27...(16) HA ALA 47 + QE PHE 40 OK 71 96 - 74 - ~9289=26, 9288/2.2=24...(8) HA ALA 24 + QE PHE 40 OK 65 99 - 66 - 8973/6.5=25, 8966/2.2=25...(10) HA VAL 102 + QE PHE 99 OK 59 89 - 66 - ~10916=15, ~10196=12...(14) HA ILE 28 - QE PHE 40 OK 31 99 - 31 - 3.0/9030=5, 9224/2.2=4...(9) HA SER 38 - QE PHE 99 OK 28 88 - 31 - 3.0/10881=7, 3.0/8272=6...(7) HA VAL 102 - QE PHE 40 OK 19 100 - 19 - 9224/2.2=2, 9221/6.5=2...(7) HB THR 74 - QE PHE 40 OK 18 95 - 19 - ~10893=2, 2339/9173=2...(5) HA VAL 29 - QE PHE 40 OK 17 99 - 17 - 9224/2.2=2, 9223/4.4=2...(6) HB THR 74 - QE PHE 99 OK 16 80 - 20 - 3.0/9922=2, ~10917=2...(9) HA LEU 109 - QE PHE 40 OK 15 96 - 15 - 9288/2.2=4, 8310/4.4=2...(5) HA ALA 24 - QE PHE 99 OK 13 86 - 15 - 8955/10870=4, ~10916=3 HA ILE 28 - QE PHE 99 OK 12 87 - 14 - 3.0/9030=4, ~8898=1, 3.9/10400=1 HA HIS 59 - QE PHE 40 poor 7 67 - 11 - 1852/2.2=2, 9223/4.4=1 HA VAL 29 - QE PHE 99 lone 6 86 - 7 - HA ALA 47 - QE PHE 99 lone 4 81 - 5 - HA3 GLY 106 - QE PHE 40 lone 4 99 - 4 - HA LEU 109 - QE PHE 99 lone 4 81 - 5 - HA ASN 87 - QE PHE 40 lone 4 65 - 6 - HA ASN 87 - QE PHE 99 lone 4 52 - 7 - ~10156=2, ~10156=2 HA HIS 59 - QE PHE 99 lone 3 54 - 5 - ~10445=2 HA3 GLY 106 - QE PHE 99 lone 2 86 - 2 - Peak 10763 from cnoeabs.peaks (3.47, 7.09, 128.43 ppm; 5.94 A): 3 out of 6 assignments used, quality = 0.95: HA LEU 51 + HZ PHE 40 OK 79 100 - 79 - 10756/3.8=14...(26) HB2 SER 38 + HZ PHE 40 OK 65 91 - 71 - ~8272=17, 8271/2.2=17...(11) HA ALA 95 + HZ PHE 40 OK 32 100 - 32 - 10132=10, 10132/2.2=7...(6) HA GLN 49 - HZ PHE 40 OK 32 98 - 32 - 3.6/9383=7, 10756/3.8=5...(6) HA ARG 66 - HZ PHE 40 OK 27 99 - 27 - 10756/3.8=6, 10396/2.2=4...(8) HB3 TRP 80 - HZ PHE 40 OK 15 100 - 14 - 2538/5.8=3, 10756/3.8=3 Peak 10764 from cnoeabs.peaks (2.35, 7.09, 128.43 ppm; 4.76 A): 4 out of 10 assignments used, quality = 0.88: HG2 GLU 54 + HZ PHE 40 OK 77 100 - 78 - 1.8/8337=17, 8338=15...(21) HG2 GLU 75 + HZ PHE 40 OK 23 88 - 26 - ~9945=4, 9946/2.2=3...(8) HB3 LEU 17 + HZ PHE 40 OK 17 98 - 18 - 10397/2.2=3, ~10772=2...(6) HB2 GLU 101 + HZ PHE 40 OK 16 100 - 15 - 10397/2.2=2, 3.0/10103=2 HB2 PHE 41 - HZ PHE 40 poor 9 71 - 12 - 4.0/6497=3, 3.0/10760=3...(4) HB3 ASP 26 - HZ PHE 40 lone 6 85 - 7 - 10397/2.2=1 HB2 ASP 26 - HZ PHE 40 lone 5 77 - 6 - 10397/2.2=1 HB2 PRO 100 - HZ PHE 40 lone 5 93 - 5 - HB2 GLN 81 - HZ PHE 40 lone 4 100 - 4 - HG2 GLU 56 - HZ PHE 40 lone 2 70 - 2 - Peak 10765 from cnoeabs.peaks (2.26, 7.09, 128.43 ppm; 4.82 A): 4 out of 15 assignments used, quality = 0.93: HG3 GLU 54 + HZ PHE 40 OK 80 100 - 80 - 1.8/10764=19, 8337=17...(19) HG3 GLU 94 + HZ PHE 40 OK 37 100 - 38 - 10103=9, 1.8/10766=7...(10) HB2 GLU 75 + HZ PHE 40 OK 27 97 - 27 - 3.0/10764=5, ~9945=3...(16) HB3 GLU 75 + HZ PHE 40 OK 27 96 - 28 - 3.0/10764=5, ~9945=3...(16) HB3 GLN 72 - HZ PHE 40 OK 23 90 - 25 - 2301/2.2=2, ~2319=2...(12) HG2 GLU 101 - HZ PHE 40 OK 18 84 - 21 - 3.0/10764=3, 10103=3...(7) HG3 GLU 101 - HZ PHE 40 OK 17 82 - 21 - 3.0/10764=3, 10103=3...(7) HB3 GLN 49 - HZ PHE 40 OK 16 100 - 16 - 4.3/9383=4, 3.0/10763=3...(4) HG2 GLN 72 - HZ PHE 40 OK 15 61 - 24 - ~2319=3, 2310/2.2=2...(14) HG2 GLN 96 - HZ PHE 40 lone 7 99 - 7 - 4.9/7241=2 HB2 GLN 86 - HZ PHE 40 lone 3 99 - 3 - HG2 GLN 89 - HZ PHE 40 lone 3 99 - 3 - HG3 GLN 89 - HZ PHE 40 lone 3 92 - 3 - HG2 GLN 86 - HZ PHE 40 lone 2 79 - 3 - HB2 GLN 19 - HZ PHE 40 lone 2 100 - 2 - Peak 10766 from cnoeabs.peaks (2.14, 7.09, 128.43 ppm; 5.51 A): 3 out of 8 assignments used, quality = 0.95: HB3 GLU 54 + HZ PHE 40 OK 85 100 - 86 - 3.0/10764=19...(23) HG2 GLU 94 + HZ PHE 40 OK 43 99 - 44 - 1.8/10103=11...(19) HB3 GLU 94 + HZ PHE 40 OK 40 97 - 42 - 3.0/10103=9, 11237/2.2=5...(19) HG12 ILE 90 - HZ PHE 40 OK 15 100 - 16 - 11237/2.2=2...(5) HG3 GLU 63 - HZ PHE 40 lone 4 65 - 5 - HG2 GLU 63 - HZ PHE 40 lone 3 63 - 5 - HB2 GLU 63 - HZ PHE 40 lone 3 59 - 5 - HG2 GLU 110 - HZ PHE 40 lone 2 79 - 3 - Peak 10767 from cnoeabs.peaks (1.00, 7.09, 128.43 ppm; 5.14 A): 4 out of 5 assignments used, quality = 0.92: QG2 THR 37 + HZ PHE 40 OK 76 100 - 77 - 2.1/9173=19, 8265/2.2=18...(15) HB3 GLN 50 + HZ PHE 40 OK 40 75 - 54 - 10754/3.8=10, 9386=9...(12) QG1 VAL 25 + HZ PHE 40 OK 36 87 - 41 - 10400/2.2=9, 2.1/10768=5...(14) QG2 THR 33 + HZ PHE 40 OK 10 94 - 11 - 10400/2.2=2, 10883/3.8=2 QG2 THR 74 - HZ PHE 40 lone 6 63 - 9 - 10400/2.2=1 Peak 10768 from cnoeabs.peaks (0.85, 7.09, 128.43 ppm; 5.24 A): 4 out of 14 assignments used, quality = 0.96: QD1 LEU 51 + HZ PHE 40 OK 74 99 - 75 - 2.1/8326=11...(22) HD2 LYS 98 + HZ PHE 40 OK 51 91 - 57 - 3.5/2706=7, 3.5/2696=7...(16) QG2 VAL 25 + HZ PHE 40 OK 46 100 - 46 - 2.1/10767=8, ~10400=7...(13) QG2 ILE 11 + HZ PHE 40 OK 37 100 - 37 - 9220/3.8=6, 3.2/10760=6...(11) QD2 LEU 17 - HZ PHE 40 OK 25 100 - 25 - 3.1/10764=4, 9220/3.8=3...(11) QD1 LEU 17 - HZ PHE 40 OK 24 99 - 24 - 3.1/10764=4, 9220/3.8=2...(11) QD1 LEU 12 - HZ PHE 40 OK 15 100 - 15 - 9220/3.8=1, 8156/2.2=1, 8157=1 QG2 VAL 102 - HZ PHE 40 OK 14 100 - 14 - 9220/3.8=1 HG LEU 15 - HZ PHE 40 OK 13 100 - 13 - 3.0/10893=1, 9210/8.2=1 QD1 LEU 109 - HZ PHE 40 OK 10 100 - 10 - 9220/3.8=1 HB2 LYS 84 - HZ PHE 40 lone 9 99 - 9 - 4.0/9452=2, 9220/3.8=1 QG1 VAL 6 - HZ PHE 40 lone 6 100 - 6 - QG2 VAL 6 - HZ PHE 40 lone 6 99 - 6 - QG1 VAL 103 - HZ PHE 40 lone 5 85 - 5 - Peak 10769 from cnoeabs.peaks (0.28, 7.06, 130.20 ppm; 5.46 A): 4 out of 6 assignments used, quality = 0.96: QG2 VAL 76 + QE PHE 99 OK 70 83 - 84 - 10855/2.2=19...(21) HG2 LYS 98 + QE PHE 99 OK 53 66 - 81 - ~10731=13, 10167/4.5=13...(24) HG2 LYS 98 + QE PHE 40 OK 53 81 - 66 - ~10759=9, 2716/2.2=7...(19) QG1 VAL 21 + QE PHE 99 OK 44 64 - 69 - ~10856=20, 10168/2.2=17...(13) QG2 VAL 76 - QE PHE 40 OK 12 97 - 12 - 10851/10870=1, 9883/2278=1 QG1 VAL 21 - QE PHE 40 OK 10 79 - 13 - 8118/4.4=5 Peak 10771 from cnoeabs.peaks (4.52, 7.12, 132.45 ppm; 5.05 A): 4 out of 12 assignments used, quality = 0.81: HA TYR 39 + QD PHE 40 OK 64 99 - 65 - 1101/4.5=36, 10353=29...(10) HA ASP 65 + QD PHE 40 OK 27 75 - 37 - 3.0/5556=6, 2006/2.5=5...(11) HA ASN 68 + QD PHE 40 OK 16 99 - 16 - 3.6/10748=3, 2144/2.2=2...(5) HA LYS 88 + QD PHE 40 OK 14 93 - 15 - 3.0/9218=2, 3.9/8903=2...(8) HA ALA 45 - QD PHE 40 lone 6 100 - 6 - 2.1/10753=2, 6480/4.5=1 HA TRP 60 - QD PHE 40 lone 5 100 - 5 - HA ASP 18 - QD PHE 40 lone 4 61 - 6 - 8854/3.7=2 HA PRO 100 - QD PHE 40 lone 4 95 - 4 - HA GLN 89 - QD PHE 40 lone 3 97 - 3 - 6480/4.5=1 HA GLN 19 - QD PHE 40 lone 3 91 - 3 - HA SER 4 - QD PHE 40 lone 3 85 - 3 - HA SER 107 - QD PHE 40 lone 1 67 - 2 - Peak 10772 from cnoeabs.peaks (5.06, 7.06, 130.20 ppm; 5.85 A): 6 out of 8 assignments used, quality = 0.94: HA PHE 40 + QE PHE 40 OK 79 79 - 100 - 5.6=100 HA LEU 17 + QE PHE 40 OK 28 100 - 28 - 5555/2.2=4, 3.0/10397=4...(11) HA LEU 17 + QE PHE 99 OK 27 88 - 30 - ~8541=7, 3.0/10397=5...(9) HA PRO 35 + QE PHE 40 OK 24 98 - 24 - 5555/2.2=5, 1133/4.4=3...(7) HA GLN 27 + QE PHE 40 OK 21 77 - 27 - 3.6/9030=5, 5555/2.2=4...(11) HA GLN 27 + QE PHE 99 OK 14 62 - 23 - 3.9/11088=4, 3.6/9030=4...(7) HA PRO 35 - QE PHE 99 lone 7 85 - 8 - HA PHE 40 - QE PHE 99 lone 6 64 - 9 - 3.7/5559=3, ~10379=1 Peak 10773 from cnoeabs.peaks (0.48, 6.70, 125.35 ppm; 5.31 A): 3 out of 6 assignments used, quality = 0.95: QD2 LEU 51 + HD1 TRP 48 OK 74 100 - 74 - 10423=34, 9405/4.6=19...(15) HG12 ILE 77 + HD1 TRP 48 OK 60 90 - 67 - 2.1/8506=44, 2447/3.9=11...(9) HB2 LYS 52 + HD1 TRP 48 OK 54 100 - 54 - 8332/9329=14, 9320/4.6=8...(16) QG2 VAL 14 - HD1 TRP 48 OK 18 87 - 21 - 8090/8478=4, 8815/5.6=2...(8) HG3 LYS 98 - HD1 TRP 48 OK 18 100 - 18 - 8495/8478=3, 9320/4.6=2...(7) QD2 LEU 15 - HD1 TRP 48 poor 7 63 - 11 - 9349/2.6=3, ~9347=2...(4) Peak 10776 from cnoeabs.peaks (0.05, 7.30, 120.80 ppm; 5.89 A): 2 out of 4 assignments used, quality = 0.78: HG12 ILE 61 + HE3 TRP 60 OK 55 96 - 57 - 2.1/9639=15...(10) HG13 ILE 61 + HE3 TRP 60 OK 52 92 - 57 - 2.1/9639=15...(10) HG12 ILE 61 - HE3 TRP 48 poor 9 47 - 19 - ~10819=2, 3.8/10891=2...(8) HG13 ILE 61 - HE3 TRP 48 poor 9 44 - 19 - ~10819=2, 3.8/10891=2...(8) Peak 10778 from cnoeabs.peaks (1.57, 7.20, 127.30 ppm; 6.00 A): 2 out of 14 assignments used, quality = 0.98: HB3 LYS 58 + HD1 TRP 60 OK 93 98 - 95 - ~10755=30, ~10754=26...(22) HG LEU 36 + HD1 TRP 60 OK 75 100 - 75 - ~10352=38, ~9598=17...(12) QB ALA 62 - HD1 TRP 60 OK 42 99 - 42 - 8386/5.5=10, 9651/4.5=10...(12) HB2 ARG 66 - HD1 TRP 60 OK 29 88 - 33 - 10756/2.6=7, ~9597=4...(8) HB2 LEU 55 - HD1 TRP 60 OK 18 61 - 30 - 3.1/10780=7, 3.0/10696=6...(7) HG13 ILE 67 - HD1 TRP 60 OK 18 73 - 25 - 4.0/5641=6, ~9599=5...(6) HB3 LYS 13 - HD1 TRP 60 OK 16 70 - 22 - ~9598=5, ~9597=5...(6) HG3 ARG 44 - HD1 TRP 60 OK 14 100 - 13 - 8290/5.5=2, 3.0/5640=1...(4) HG2 ARG 44 - HD1 TRP 60 OK 13 100 - 13 - 8290/5.5=2, 3.0/5640=1...(4) HB3 LEU 83 - HD1 TRP 60 OK 13 99 - 13 - 3.0/10779=3, ~9596=2 HG13 ILE 77 - HD1 TRP 60 OK 13 100 - 13 - 10756/2.6=3, 3.0/9604=1 HB3 LEU 109 - HD1 TRP 60 OK 11 99 - 11 - 3.1/11239=2, 1.8/9604=2, ~9595=1 HG LEU 109 - HD1 TRP 60 lone 7 75 - 9 - 2.1/11239=2, 3.0/9604=1 HG LEU 12 - HD1 TRP 60 lone 3 61 - 5 - 2.1/11239=1 Peak 10779 from cnoeabs.peaks (1.35, 7.20, 127.30 ppm; 6.00 A): 1 out of 10 assignments used, quality = 0.96: HD3 LYS 58 + HD1 TRP 60 OK 96 100 - 96 - 10758/2.6=43, ~11091=21...(26) QB ALA 64 - HD1 TRP 60 OK 31 92 - 34 - 3.6/9579=8, 2002/5.5=8...(8) HG3 LYS 31 - HD1 TRP 60 OK 26 96 - 27 - 9596/2.6=6, ~10757=5...(7) HG LEU 83 - HD1 TRP 60 OK 17 100 - 17 - 9596/2.6=4, 9605/5.0=3...(4) HG LEU 17 - HD1 TRP 60 OK 14 81 - 17 - 2.1/11239=3, 2.1/11239=3...(5) HG3 LYS 84 - HD1 TRP 60 OK 12 92 - 13 - 9596/2.6=2, 3.0/11239=2...(5) HD3 LYS 84 - HD1 TRP 60 OK 11 96 - 11 - 9596/2.6=2, 3.8/11239=2...(4) HB2 LYS 88 - HD1 TRP 60 OK 10 65 - 15 - 9596/2.6=3, 9605/5.0=2...(6) HG3 LYS 88 - HD1 TRP 60 lone 6 70 - 9 - ~9596=2, 9596/2.6=2, 3.9/5639=1 QB ALA 3 - HD1 TRP 60 lone 3 77 - 4 - Peak 10780 from cnoeabs.peaks (0.34, 7.20, 127.30 ppm; 6.00 A): 2 out of 4 assignments used, quality = 0.99: HB2 LYS 58 + HD1 TRP 60 OK 93 99 - 94 - 10755/2.6=38, ~10754=26...(19) QG2 ILE 61 + HD1 TRP 60 OK 91 100 - 91 - 3.3/9603=30, ~10456=28...(21) QD2 LEU 55 - HD1 TRP 60 OK 44 99 - 45 - 8351/9603=9, 9600/2.6=6...(17) QG1 VAL 21 - HD1 TRP 60 poor 8 71 - 12 - 2.1/10914=1, 10863/5699=1 Peak 10781 from cnoeabs.peaks (2.26, 6.93, 128.27 ppm; 4.93 A): 11 out of 16 assignments used, quality = 0.95: HB2 GLU 75 + HZ PHE 99 OK 36 99 - 37 - ~9945=5, ~9946=3...(16) HB3 GLU 75 + HZ PHE 99 OK 36 99 - 37 - ~9945=5, ~9946=3...(16) HB3 GLN 72 + HZ PHE 99 OK 35 95 - 37 - 3.0/2318=4, 3.0/2277=4...(17) HG2 GLN 72 + HZ PHE 99 OK 27 73 - 37 - 1.8/2318=5, ~2319=4...(17) HG3 GLU 54 + HZ PHE 99 OK 23 100 - 22 - 8337/2.2=4, ~9946=2...(8) HG2 GLU 101 + HZ PHE 99 OK 20 92 - 22 - 10708=5, 1.8/10708=4...(8) HB3 GLN 49 + HZ PHE 99 OK 20 98 - 20 - 3.0/9354=4, 9359/3.8=3...(7) HG3 GLU 101 + HZ PHE 99 OK 20 91 - 22 - 10708=5, 1.8/10708=4...(8) HB2 GLN 19 + HZ PHE 99 OK 12 100 - 12 - 4.6/6239=3, 10729/3.8=2...(4) HG2 GLN 96 + HZ PHE 99 OK 12 100 - 12 - 10729/3.8=2, 10918/2.2=2...(4) HB2 GLN 86 + HZ PHE 99 OK 10 100 - 10 - 10729/3.8=1, 10918/2.2=1 HG2 GLN 49 - HZ PHE 99 poor 9 65 - 14 - 4.0/9354=3, 10729/3.8=2...(5) HG2 GLN 86 - HZ PHE 99 lone 9 88 - 10 - 10729/3.8=1, ~10638=1 HG3 GLU 94 - HZ PHE 99 lone 9 99 - 9 - HG2 GLN 89 - HZ PHE 99 lone 6 95 - 6 - HG3 GLN 89 - HZ PHE 99 lone 5 84 - 6 - Peak 10782 from cnoeabs.peaks (3.66, 6.93, 128.27 ppm; 5.78 A): 5 out of 10 assignments used, quality = 0.95: HB3 PHE 79 + HZ PHE 99 OK 80 99 - 81 - 9992=23, 11094/2.2=22...(14) HD3 PRO 100 + HZ PHE 99 OK 35 73 - 47 - 2778/5.9=15...(10) HB3 SER 9 + HZ PHE 99 OK 32 99 - 33 - 8701/2.2=7, ~8701=6...(8) HB2 SER 9 + HZ PHE 99 OK 32 98 - 33 - 8701/2.2=7, ~8701=6...(8) HA2 GLY 97 + HZ PHE 99 OK 10 99 - 10 - 10703/8.2=2, 1.8/11109=2 HA LEU 83 - HZ PHE 99 poor 9 79 - 12 - 3.6/11102=2, 2505/8517=1...(4) HB3 SER 34 - HZ PHE 99 lone 8 100 - 8 - 10922/2.2=1, 1.8/11109=1 HA GLN 96 - HZ PHE 99 poor 7 61 - 11 - 11258/3.8=2, ~10884=2...(4) HA GLU 63 - HZ PHE 99 lone 6 95 - 6 - 9668=1 HD2 PRO 35 - HZ PHE 99 lone 4 61 - 6 - 1.8/11109=1 Peak 10783 from cnoeabs.peaks (0.30, 7.22, 121.83 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.88: QG1 VAL 21 + HZ3 TRP 80 OK 74 99 - 75 - 10863/4.3=22...(11) QG2 VAL 76 + HZ3 TRP 80 OK 55 100 - 55 - 10504/2.4=10...(14) QD2 LEU 55 - HZ3 TRP 80 poor 8 71 - 11 - 10003/8.1=2, 10504/2.4=1 Peak 10784 from cnoeabs.peaks (0.91, 7.36, 124.14 ppm; 6.00 A): 3 out of 6 assignments used, quality = 0.51: QG1 VAL 76 + HH2 TRP 16 OK 37 79 - 48 - ~10880=15, 9915/2.4=11...(8) HG3 LYS 52 + HH2 TRP 16 OK 12 80 - 15 - 8839/4.3=5, 8834/7.3=4...(4) QG1 VAL 14 + HH2 TRP 16 OK 11 65 - 17 - 8839/4.3=5, 4.2/10808=3...(6) QG1 VAL 69 - HH2 TRP 16 lone 8 92 - 9 - 2188/4.3=2, 4.0/10807=2 QG2 ILE 67 - HH2 TRP 16 lone 6 98 - 6 - 8839/4.3=1 QG2 VAL 103 - HH2 TRP 16 lone 3 95 - 3 - Peak 10786 from cnoeabs.peaks (3.48, 7.36, 124.14 ppm; 6.00 A): 4 out of 8 assignments used, quality = 0.91: HB3 TRP 80 + HH2 TRP 16 OK 78 99 - 79 - 10981=39, 3.0/10008=33...(7) HA VAL 76 + HH2 TRP 16 OK 32 63 - 51 - 3.2/10784=17, ~9915=10...(8) HA ALA 95 + HH2 TRP 16 OK 26 99 - 27 - ~10934=15, 10133/4.3=6...(5) HA LEU 51 + HH2 TRP 16 OK 18 97 - 18 - 2.9/10807=3, ~5534=2...(7) HA GLN 49 - HH2 TRP 16 poor 9 80 - 11 - 3.6/6595=7 HB2 SER 38 - HH2 TRP 16 lone 8 100 - 8 - 10880/2.4=1 HA ARG 66 - HH2 TRP 16 lone 7 84 - 8 - 2030/4.3=2, 2522/10008=1 HA PRO 43 - HH2 TRP 16 lone 6 73 - 8 - 1212/11198=1...(3) Peak 10787 from cnoeabs.peaks (4.72, 7.68, 119.97 ppm; 6.00 A): 2 out of 7 assignments used, quality = 1.00: HA TRP 16 + HE3 TRP 16 OK 99 99 - 100 - 4.8=100 HA PHE 79 + HE3 TRP 16 OK 47 91 - 52 - 3.6/7160=11, 3.0/2506=9...(10) HA LEU 36 - HE3 TRP 16 OK 16 100 - 16 - 10805/6.0=5, 433/4.2=4 HA LEU 12 - HE3 TRP 16 OK 12 69 - 17 - 193/6.0=5, 433/4.2=5, 423/4.2=4 HA HIS 7 - HE3 TRP 16 poor 9 65 - 13 - 433/4.2=4, 423/4.2=3...(4) HA ASN 108 - HE3 TRP 16 lone 4 77 - 5 - HA ILE 90 - HE3 TRP 16 lone 4 61 - 6 - 4.2/10687=2 Peak 10788 from cnoeabs.peaks (0.63, 7.48, 115.73 ppm; 4.42 A): 3 out of 3 assignments used, quality = 0.68: QD1 LEU 83 + HZ2 TRP 16 OK 54 78 - 69 - 11198/2.5=23...(10) QD1 ILE 90 + HZ2 TRP 16 OK 17 76 - 22 - 10686=12, 10297/2.5=5...(5) QD2 LEU 12 + HZ2 TRP 16 OK 16 100 - 16 - 10297/2.5=6, 2.1/671=2...(4) Peak 10790 from cnoeabs.peaks (0.11, 6.83, 129.42 ppm; 5.37 A): 3 out of 3 assignments used, quality = 0.96: QD1 LEU 15 + HZ PHE 41 OK 77 99 - 78 - 8821=27, 2.1/8824=26...(13) QB ALA 22 + HZ PHE 41 OK 76 96 - 79 - 11152=32, 11151/2.2=30...(9) QD1 ILE 61 + HZ PHE 41 OK 35 96 - 36 - 10408/2.2=9, 11092/3.8=5...(11) Peak 10792 from cnoeabs.peaks (0.32, 7.04, 131.16 ppm; 5.25 A): 5 out of 5 assignments used, quality = 0.92: QG2 ILE 61 + QD PHE 10 OK 62 89 - 70 - 3.3/11041=16...(14) QD2 LEU 55 + QD PHE 10 OK 47 96 - 49 - 8353=8, 10793/2.2=8...(18) HB2 LYS 58 + QD PHE 10 OK 32 67 - 49 - 10793/2.2=7, ~9568=5...(16) QG2 VAL 76 + QD PHE 10 OK 31 89 - 35 - 10503=6, 11255/2.2=5...(9) QG1 VAL 21 + QD PHE 10 OK 17 99 - 17 - 10793/2.2=3, 3.2/10802=2...(4) Peak 10793 from cnoeabs.peaks (0.32, 7.25, 131.12 ppm; 5.53 A): 3 out of 5 assignments used, quality = 0.95: QG2 ILE 61 + QE PHE 10 OK 82 95 - 87 - 3.3/11040=20...(19) QD2 LEU 55 + QE PHE 10 OK 47 99 - 47 - 11042/2.2=10...(14) HB2 LYS 58 + QE PHE 10 OK 42 78 - 54 - 11042/2.2=8, 3.0/9568=8...(16) QG2 VAL 76 - QE PHE 10 OK 27 80 - 34 - 10792/2.2=7, 11255=5...(10) QG1 VAL 21 - QE PHE 10 OK 20 97 - 20 - 10792/2.2=4, 11044/2.2=2...(6) Peak 10796 from cnoeabs.peaks (3.88, 7.32, 129.98 ppm; 6.00 A): 3 out of 8 assignments used, quality = 0.88: HA ILE 61 + HZ PHE 10 OK 69 88 - 78 - 4.2/11045=22...(12) HA GLN 81 + HZ PHE 10 OK 39 97 - 41 - 10661/2.2=9, ~11138=6...(10) HA VAL 69 + HZ PHE 10 OK 38 97 - 39 - 9791/3.8=9, 8456/5.8=7...(8) HD3 PRO 43 - HZ PHE 10 lone 8 97 - 8 - 9248/2.2=1 HA GLU 94 - HZ PHE 10 lone 5 100 - 5 - HB2 SER 107 - HZ PHE 10 lone 4 96 - 4 - HB3 SER 4 - HZ PHE 10 lone 3 99 - 3 - HB3 SER 107 - HZ PHE 10 lone 2 82 - 3 - Peak 10798 from cnoeabs.peaks (0.34, 7.32, 129.98 ppm; 5.49 A): 3 out of 4 assignments used, quality = 0.91: QG2 ILE 61 + HZ PHE 10 OK 81 100 - 82 - 3.3/11045=21...(15) HB2 LYS 58 + HZ PHE 10 OK 34 100 - 34 - 9547/11045=6, ~9568=6...(9) QD2 LEU 55 + HZ PHE 10 OK 30 97 - 30 - 11042/3.8=7...(8) QG1 VAL 21 - HZ PHE 10 poor 8 67 - 11 - 10793/2.2=3, 11042/3.8=2 Peak 10799 from cnoeabs.peaks (0.07, 7.32, 129.98 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.91: QD1 ILE 61 + HZ PHE 10 OK 60 77 - 78 - 11040/2.2=26...(15) HG12 ILE 61 + HZ PHE 10 OK 56 73 - 76 - ~11040=21, 3.2/10798=21...(12) HG13 ILE 61 + HZ PHE 10 OK 50 65 - 76 - ~11040=21, 3.2/10798=21...(12) Peak 10801 from cnoeabs.peaks (1.10, 7.32, 129.98 ppm; 6.00 A): 6 out of 7 assignments used, quality = 0.83: QG2 THR 8 + HZ PHE 10 OK 58 92 - 64 - 8024/2.2=21, ~8021=21...(6) HD3 LYS 98 + HZ PHE 10 OK 36 99 - 36 - ~10877=6, ~10879=4...(17) HB VAL 14 + HZ PHE 10 OK 13 93 - 14 - ~10878=3, ~8967=2...(5) HB2 LEU 51 + HZ PHE 10 OK 11 100 - 11 - ~10877=2, 9407/9840=1...(5) HG3 ARG 66 + HZ PHE 10 OK 11 80 - 13 - 9713/10798=2, 8721/3.8=2...(4) HG LEU 51 + HZ PHE 10 OK 10 100 - 10 - ~10877=2, 9409/9840=1 QG2 THR 5 - HZ PHE 10 lone 2 77 - 3 - Peak 10802 from cnoeabs.peaks (4.48, 7.04, 131.16 ppm; 6.00 A): 6 out of 12 assignments used, quality = 0.92: HA SER 9 + QD PHE 10 OK 72 97 - 75 - 6069/4.5=32, 8703/3.7=20...(10) HA ASN 68 + QD PHE 10 OK 38 82 - 47 - 3.6/6928=8, 3.0/9778=7...(13) HA PRO 100 + QD PHE 10 OK 19 93 - 21 - 3.6/10876=4, 2.3/10179=3...(7) HA VAL 21 + QD PHE 10 OK 17 65 - 27 - 6069/4.5=5, 8703/3.7=4...(8) HA TRP 60 + QD PHE 10 OK 17 80 - 21 - ~11139=5, 4.5/9578=2...(7) HA GLN 19 + QD PHE 10 OK 14 96 - 14 - 3.8/10728=2, 4.7/10466=2 HA SER 107 - QD PHE 10 lone 9 100 - 8 - 6069/4.5=2, 8703/3.7=1, 8697=1 HA LYS 88 - QD PHE 10 lone 8 95 - 9 - HA SER 4 - QD PHE 10 lone 7 99 - 6 - 8703/3.7=1 HA2 GLY 32 - QD PHE 10 lone 7 75 - 9 - 6069/4.5=4 HA GLN 89 - QD PHE 10 lone 5 90 - 6 - HA ALA 45 - QD PHE 10 lone 3 76 - 4 - Peak 10804 from cnoeabs.peaks (3.77, 7.48, 115.73 ppm; 6.00 A): 3 out of 12 assignments used, quality = 0.99: HA TRP 80 + HZ2 TRP 16 OK 92 100 - 92 - 10008/2.5=33, ~10981=25...(17) HB3 TRP 16 + HZ2 TRP 16 OK 81 100 - 82 - 6.5=78, 10296/2.5=9...(5) HB2 PHE 79 + HZ2 TRP 16 OK 57 95 - 60 - 4.7/10275=17...(12) HA3 GLY 97 - HZ2 TRP 16 OK 17 100 - 17 - 2682/4.3=4, 10296/2.5=4...(6) HA LYS 84 - HZ2 TRP 16 OK 15 73 - 20 - ~10807=6, 10296/2.5=3...(7) HD3 PRO 35 - HZ2 TRP 16 lone 8 89 - 9 - 6166/8.6=2, 10296/2.5=1 HA ARG 44 - HZ2 TRP 16 lone 8 100 - 8 - 10296/2.5=1 HB2 SER 34 - HZ2 TRP 16 lone 7 69 - 9 - 8229/8.6=4 HA ALA 73 - HZ2 TRP 16 poor 6 61 - 10 - 8490/10788=1...(3) HA LYS 98 - HZ2 TRP 16 lone 5 61 - 8 - 3.0/10295=2, 10296/2.5=1 HB2 SER 105 - HZ2 TRP 16 lone 5 61 - 8 - 6166/8.6=1 HB3 SER 105 - HZ2 TRP 16 lone 4 59 - 8 - 6166/8.6=1 Peak 10805 from cnoeabs.peaks (8.16, 7.69, 132.28 ppm; 5.62 A): 2 out of 8 assignments used, quality = 1.00: H PHE 79 + QD PHE 79 OK 100 100 - 100 - 4.6=100 H LEU 70 + QD PHE 79 OK 46 97 - 47 - 6941=7, 4.4/9839=5...(14) HE3 TRP 42 - QD PHE 79 OK 42 100 - 42 - 2502/2.4=6, 2511/2.4=6...(11) H PHE 10 - QD PHE 79 OK 34 97 - 35 - 2511/2.4=6, 4.5/11098=6...(8) H VAL 6 - QD PHE 79 OK 15 94 - 16 - 8671/3.7=4, 7156/4.5=3...(5) H VAL 29 - QD PHE 79 poor 8 67 - 12 - 2511/2.4=2, 2502/2.4=1 H LEU 109 - QD PHE 79 poor 7 71 - 10 - 7156/4.5=2, 2502/2.4=1...(4) H HIS 111 - QD PHE 79 lone 4 85 - 4 - Peak 10806 from cnoeabs.peaks (8.87, 7.69, 132.28 ppm; 6.00 A): 1 out of 6 assignments used, quality = 0.98: H TRP 80 + QD PHE 79 OK 98 98 - 100 - 4.5=100 H SER 105 - QD PHE 79 OK 38 99 - 38 - 2509/2.4=7, 2518/2.4=6...(13) H LEU 15 - QD PHE 79 OK 38 89 - 43 - 4.2/8816=10, 4.6/11203=9...(9) H LYS 13 - QD PHE 79 OK 20 94 - 22 - 6116/10835=3, 2509/2.4=2...(9) H GLU 101 - QD PHE 79 OK 19 95 - 20 - 2509/2.4=3...(8) H ALA 64 - QD PHE 79 OK 15 88 - 17 - 2518/2.4=2, 2.9/10899=2...(6) Peak 10807 from cnoeabs.peaks (7.67, 7.36, 124.14 ppm; 4.31 A): 2 out of 10 assignments used, quality = 1.00: HE3 TRP 16 + HH2 TRP 16 OK 100 100 - 100 - 4.3=100 QD PHE 79 + HH2 TRP 16 OK 45 98 - 47 - 4.5/11037=13...(11) H LYS 84 - HH2 TRP 16 OK 36 96 - 37 - 4.9/11198=16...(5) H LEU 51 - HH2 TRP 16 OK 15 91 - 17 - 3.6/1396=4, 4.6/6595=3...(4) H VAL 69 - HH2 TRP 16 lone 8 99 - 8 - 4.0/10784=2 H GLU 94 - HH2 TRP 16 lone 4 80 - 5 - H TYR 39 - HH2 TRP 16 lone 3 63 - 4 - HE22 GLN 96 - HH2 TRP 16 lone 3 69 - 4 - H GLU 54 - HH2 TRP 16 lone 2 63 - 3 - HD21 ASN 108 - HH2 TRP 16 lone 1 71 - 2 - Peak 10808 from cnoeabs.peaks (8.88, 7.36, 124.14 ppm; 5.84 A): 2 out of 7 assignments used, quality = 0.92: H TRP 80 + HH2 TRP 16 OK 91 100 - 91 - 2.9/10008=33, 11037=30...(16) H LEU 15 + HH2 TRP 16 OK 11 99 - 11 - 4.2/10784=4...(3) H SER 105 - HH2 TRP 16 poor 9 91 - 10 - 11048/7.3=2, 7299/7.3=1 H LYS 13 - HH2 TRP 16 poor 8 73 - 11 - 6116/10297=2...(3) H GLU 101 - HH2 TRP 16 lone 5 75 - 6 - 2539/10981=1...(3) H ALA 24 - HH2 TRP 16 lone 5 67 - 7 - ~658=1, 4.6/5545=1 H ALA 64 - HH2 TRP 16 lone 3 63 - 4 - Peak 10810 from cnoeabs.peaks (4.61, 6.90, 131.10 ppm; 6.00 A): 1 out of 5 assignments used, quality = 0.99: HA PHE 41 + QD PHE 41 OK 99 99 - 100 - 3.7=100 HB THR 37 - QD PHE 41 OK 32 96 - 33 - ~9186=8, 1149/2.5=8...(8) HA ASN 71 - QD PHE 41 OK 18 98 - 18 - 1149/2.5=4, 1157/2.5=3...(7) HA THR 8 - QD PHE 41 OK 17 97 - 18 - 1149/2.5=4, ~6051=3...(5) HA ILE 11 - QD PHE 41 lone 3 63 - 5 - Peak 10811 from cnoeabs.peaks (7.49, 7.34, 121.96 ppm; 5.13 A): 1 out of 4 assignments used, quality = 0.94: HZ2 TRP 42 + HZ3 TRP 42 OK 94 94 - 100 - 4.3=100 HZ2 TRP 16 - HZ3 TRP 42 OK 20 91 - 22 - 5542=5, 4.3/5537=3...(11) H LEU 83 - HZ3 TRP 42 OK 14 71 - 19 - 4.7/11199=5, 4.7/11198=4...(6) HZ2 TRP 60 - HZ3 TRP 42 lone 5 77 - 6 - 2.5/5596=1 Peak 10812 from cnoeabs.peaks (7.51, 7.50, 121.41 ppm; diagonal): 0 out of 0 assignments used, low quality = 0.00: Peak 10817 from cnoeabs.peaks (-0.31, 7.51, 114.90 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.77: QG2 ILE 77 + HZ2 TRP 42 OK 77 98 - 79 - 10790/2.8=36...(10) Peak 10818 from cnoeabs.peaks (3.98, 6.70, 125.35 ppm; 6.00 A): 2 out of 5 assignments used, quality = 0.80: HA LEU 70 + HD1 TRP 48 OK 76 79 - 96 - 9831/2.6=39, 4.0/9329=38...(14) HB THR 33 + HD1 TRP 48 OK 18 81 - 22 - 9341/2.6=8, 11074/5.0=5...(5) HA ALA 64 - HD1 TRP 48 lone 6 98 - 6 - 10827/5.0=2, 9341/2.6=1 HA2 GLY 106 - HD1 TRP 48 lone 3 81 - 3 - HA ALA 93 - HD1 TRP 48 lone 2 71 - 3 - Peak 10819 from cnoeabs.peaks (1.24, 6.94, 121.94 ppm; 5.04 A): 2 out of 9 assignments used, quality = 0.91: HD2 LYS 52 + HZ3 TRP 48 OK 89 100 - 89 - 9430=19, 1.8/9435=16...(29) HB3 LEU 15 + HZ3 TRP 48 OK 21 96 - 22 - 10823/2.4=4, 3.1/8823=4...(7) HB ILE 61 - HZ3 TRP 48 OK 16 71 - 22 - ~9297=4, ~8383=3...(10) HD2 LYS 84 - HZ3 TRP 48 OK 14 59 - 23 - ~10824=3, 10823/2.4=3...(9) HG2 LYS 84 - HZ3 TRP 48 OK 13 70 - 18 - 10823/2.4=3, ~10824=3...(7) HB2 LEU 83 - HZ3 TRP 48 OK 11 100 - 11 - 10823/2.4=2, ~10584=2...(5) HG12 ILE 67 - HZ3 TRP 48 OK 10 99 - 10 - 10823/2.4=3, 2117/7.0=2 HG13 ILE 23 - HZ3 TRP 48 lone 6 99 - 6 - ~8904=1, 10823/2.4=1 HG12 ILE 28 - HZ3 TRP 48 lone 4 77 - 5 - 10823/2.4=1 Peak 10820 from cnoeabs.peaks (2.81, 6.94, 121.94 ppm; 5.94 A): 2 out of 9 assignments used, quality = 0.98: HE3 LYS 52 + HZ3 TRP 48 OK 92 100 - 92 - 3.0/10819=21...(25) HB2 TRP 48 + HZ3 TRP 48 OK 76 90 - 85 - 6.4=79, 9334/2.4=9...(5) HD2 ARG 66 - HZ3 TRP 48 OK 40 99 - 41 - 9334/2.4=5, 2.8/9337=4...(16) HE3 LYS 84 - HZ3 TRP 48 OK 36 99 - 36 - 9334/2.4=5, ~10824=4...(14) HB2 PHE 10 - HZ3 TRP 48 OK 33 97 - 33 - 9334/2.4=4, 2.5/5621=4...(13) HB3 ASN 108 - HZ3 TRP 48 OK 30 88 - 34 - 1.8/2986=6, 2993=5...(13) HB2 ASN 108 - HZ3 TRP 48 OK 28 81 - 35 - 1.8/2993=6, 2986=5...(16) HG2 GLN 81 - HZ3 TRP 48 OK 13 82 - 15 - 8655/2.5=2, 10639/4.3=2...(4) HB2 ASN 78 - HZ3 TRP 48 poor 9 59 - 15 - 4.6/9993=4, ~11077=3...(4) Peak 10821 from cnoeabs.peaks (2.94, 6.94, 121.94 ppm; 6.00 A): 3 out of 13 assignments used, quality = 0.97: HE2 LYS 52 + HZ3 TRP 48 OK 91 100 - 91 - 3.0/10819=21...(24) HE3 LYS 31 + HZ3 TRP 48 OK 41 100 - 41 - 9335/2.4=8, ~9335=6...(15) HE2 LYS 31 + HZ3 TRP 48 OK 41 100 - 41 - 9335/2.4=8, ~9335=6...(15) HB2 TRP 60 - HZ3 TRP 48 OK 30 87 - 34 - 9335/2.4=4, 1.8/1898=4...(15) HD3 ARG 66 - HZ3 TRP 48 OK 26 65 - 39 - 1.8/11072=6, 9335/2.4=5...(13) HB3 PHE 104 - HZ3 TRP 48 OK 12 100 - 11 - 9335/2.4=2, ~9335=1, ~9335=1 HB2 PHE 104 - HZ3 TRP 48 OK 11 99 - 11 - 9335/2.4=2, ~9335=1, ~9335=1 HB3 ASN 78 - HZ3 TRP 48 poor 9 61 - 15 - 4.6/9993=4, ~11077=3...(4) HB3 ASP 82 - HZ3 TRP 48 lone 6 100 - 6 - ~10379=1 HB2 ASN 71 - HZ3 TRP 48 lone 6 100 - 6 - 9335/2.4=1 HD2 ARG 44 - HZ3 TRP 48 lone 4 82 - 4 - HD3 ARG 44 - HZ3 TRP 48 lone 4 81 - 5 - HB3 HIS 111 - HZ3 TRP 48 lone 3 100 - 3 - Peak 10823 from cnoeabs.peaks (1.24, 7.07, 124.04 ppm; 5.11 A): 2 out of 10 assignments used, quality = 0.91: HD2 LYS 52 + HH2 TRP 48 OK 88 99 - 89 - 1.8/9333=19...(25) HB3 LEU 15 + HH2 TRP 48 OK 24 99 - 24 - 10819/2.4=4, 3.1/9331=4...(9) HG2 LYS 84 - HH2 TRP 48 OK 19 79 - 25 - 2.9/10824=4, 1.8/10824=3...(10) HD2 LYS 84 - HH2 TRP 48 OK 18 69 - 26 - 1.8/10824=4, 3.0/9334=4...(11) HG12 ILE 67 - HH2 TRP 48 OK 16 97 - 17 - 9754/9331=3, 10819/2.4=2...(8) HB2 LEU 83 - HH2 TRP 48 OK 14 100 - 14 - 10819/2.4=2, 4.2/9452=2...(6) HB ILE 61 - HH2 TRP 48 poor 10 61 - 15 - 10819/2.4=3, ~11038=2...(7) HG13 ILE 23 - HH2 TRP 48 lone 7 100 - 7 - 10819/2.4=1, 2.1/8904=1 HG12 ILE 28 - HH2 TRP 48 lone 6 67 - 10 - ~9332=1, ~10685=1, ~9332=1 HG2 LYS 88 - HH2 TRP 48 lone 2 61 - 4 - Peak 10824 from cnoeabs.peaks (1.38, 7.07, 124.04 ppm; 6.00 A): 4 out of 10 assignments used, quality = 0.93: HB3 LYS 52 + HH2 TRP 48 OK 79 93 - 85 - 3.4/9333=19...(17) HD3 LYS 84 + HH2 TRP 48 OK 36 100 - 36 - 3.0/9334=5, 1.8/10823=4...(12) HG3 LYS 31 + HH2 TRP 48 OK 29 100 - 29 - 3.9/9335=7, 3.9/9335=7...(8) HG3 LYS 84 + HH2 TRP 48 OK 26 100 - 26 - 1.8/10823=5, 3.8/9334=4...(8) HG LEU 17 - HH2 TRP 48 OK 25 100 - 25 - 10299/2.5=3, 466/2.4=3...(12) HG LEU 83 - HH2 TRP 48 OK 16 85 - 19 - 3.0/10823=3, ~10584=3...(7) HD3 LYS 58 - HH2 TRP 48 OK 10 96 - 10 - QB ALA 64 - HH2 TRP 48 lone 8 100 - 8 - ~10827=2, ~11074=1 HB2 LYS 88 - HH2 TRP 48 lone 7 96 - 7 - QB ALA 3 - HH2 TRP 48 lone 3 99 - 3 - Peak 10826 from cnoeabs.peaks (1.94, 7.32, 114.28 ppm; 5.01 A): 1 out of 17 assignments used, quality = 0.99: HB3 LEU 70 + HZ2 TRP 48 OK 99 100 - 99 - 9836/2.8=37, 3.1/9338=36...(22) HB VAL 69 - HZ2 TRP 48 OK 22 79 - 28 - 9343/2.8=6, 9819/9338=5...(9) HG13 ILE 90 - HZ2 TRP 48 OK 16 99 - 16 - 9343/2.8=3, 2.1/10685=3...(5) HB2 LYS 31 - HZ2 TRP 48 OK 12 65 - 18 - 3.6/9332=3, 3.6/9332=3...(8) HB2 GLU 54 - HZ2 TRP 48 OK 11 97 - 11 - ~9454=2, ~8337=1...(5) HB2 GLN 27 - HZ2 TRP 48 poor 9 73 - 12 - 9343/2.8=2, 9819/9338=2, ~9343=1 HG3 PRO 43 - HZ2 TRP 48 lone 8 95 - 9 - 9343/2.8=3, ~9344=1 HB3 GLN 27 - HZ2 TRP 48 poor 8 68 - 12 - 9819/9338=2, 9343/2.8=2, ~9343=1 HB2 GLU 56 - HZ2 TRP 48 lone 7 79 - 9 - 3.0/11075=2, 9343/2.8=2, ~9342=1 HG3 PRO 100 - HZ2 TRP 48 lone 6 93 - 7 - HG2 PRO 100 - HZ2 TRP 48 lone 6 93 - 7 - HB3 GLU 101 - HZ2 TRP 48 lone 6 100 - 6 - 4.1/10196=1 HB3 GLU 63 - HZ2 TRP 48 lone 5 100 - 5 - HB3 GLN 19 - HZ2 TRP 48 lone 5 63 - 7 - 3.0/513=1, 531=1 HB3 GLN 89 - HZ2 TRP 48 lone 3 99 - 3 - HB2 GLU 94 - HZ2 TRP 48 lone 2 63 - 4 - HG3 PRO 35 - HZ2 TRP 48 lone 1 59 - 2 - Peak 10827 from cnoeabs.peaks (3.98, 7.32, 114.28 ppm; 6.00 A): 2 out of 5 assignments used, quality = 0.83: HA LEU 70 + HZ2 TRP 48 OK 79 81 - 98 - 4.0/9338=41, 9831/2.8=39...(15) HB THR 33 + HZ2 TRP 48 OK 18 82 - 21 - 9341/2.8=8, 10818/5.0=5...(6) HA ALA 64 - HZ2 TRP 48 lone 8 97 - 9 - 10818/5.0=1, 9341/2.8=1 HA2 GLY 106 - HZ2 TRP 48 lone 3 79 - 3 - HA ALA 93 - HZ2 TRP 48 lone 2 70 - 3 - Peak 10828 from cnoeabs.peaks (-0.13, 7.07, 124.04 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 70 + HH2 TRP 48 OK 97 99 - 98 - 9338/2.5=42, 9350/5.0=41...(25) Peak 10831 from cnoeabs.peaks (7.57, 7.27, 120.40 ppm; 5.34 A): 4 out of 16 assignments used, quality = 0.81: H GLN 49 + HE3 TRP 48 OK 66 100 - 66 - 10817/4.2=23...(10) HD21 ASN 78 + HE3 TRP 48 OK 19 100 - 19 - 8632/4.2=4, 9300/4.7=3...(5) H GLN 86 + HE3 TRP 48 OK 18 100 - 18 - 7503=5, 8632/4.2=2...(6) H ASN 68 + HE3 TRP 48 OK 16 79 - 20 - 9300/4.7=5, 8628/4.2=4...(6) H GLN 49 - HE3 TRP 60 poor 10 51 - 20 - 9352=3, 3.6/9299=3...(9) H ALA 95 - HE3 TRP 48 poor 9 81 - 11 - 2.9/9296=4, 3.6/9297=2 H GLU 75 - HE3 TRP 48 poor 9 73 - 12 - 3.6/10890=4, 8632/4.2=1 H ARG 44 - HE3 TRP 48 poor 9 79 - 11 - 8628/4.2=2, 9300/4.7=2...(4) HD22 ASN 87 - HE3 TRP 48 lone 4 96 - 5 - H ASN 68 - HE3 TRP 60 poor 4 34 - 11 - 6894/4.2=4, 6900/4.9=3...(4) H GLN 86 - HE3 TRP 60 lone 3 51 - 6 - 7503=1 H ALA 95 - HE3 TRP 60 lone 2 35 - 6 - 2.9/10130=2, 2.9/8521=1 HD21 ASN 78 - HE3 TRP 60 lone 2 51 - 3 - H GLU 75 - HE3 TRP 60 lone 1 31 - 4 - H ARG 44 - HE3 TRP 60 lone 1 34 - 3 - HD22 ASN 87 - HE3 TRP 60 lone 1 45 - 2 - Peak 10832 from cnoeabs.peaks (6.70, 7.26, 125.17 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.76: HE22 GLN 27 + HH2 TRP 60 OK 65 100 - 66 - 10833/2.4=25, ~10811=14...(13) HD1 TRP 48 + HH2 TRP 60 OK 22 100 - 22 - 10833/2.4=9, 9147/8237=2...(7) HE21 GLN 89 + HH2 TRP 60 OK 11 59 - 18 - 10833/2.4=5, ~5655=3...(4) Peak 10833 from cnoeabs.peaks (6.70, 7.22, 122.45 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.75: HE22 GLN 27 + HZ3 TRP 60 OK 63 100 - 64 - 10832/2.4=26...(11) HD1 TRP 48 + HZ3 TRP 60 OK 22 100 - 22 - 10832/2.4=9, 4.6/9589=3...(5) HE21 GLN 89 + HZ3 TRP 60 OK 11 59 - 19 - 11083/2.4=5, 1.7/5655=5...(5) Peak 10834 from cnoeabs.peaks (3.50, 7.69, 132.28 ppm; 4.97 A): 5 out of 7 assignments used, quality = 0.96: HA VAL 76 + QD PHE 79 OK 72 93 - 78 - 2398/2.4=14, 9920=14...(21) HA ALA 95 + QD PHE 79 OK 41 82 - 50 - 2.1/10838=16, 10133=12...(8) HB3 TRP 80 + QD PHE 79 OK 41 80 - 51 - 7165/4.5=17...(13) HB2 SER 38 + QD PHE 79 OK 34 97 - 35 - 1.8/1094=6, 1089=5...(11) HA PRO 43 + QD PHE 79 OK 34 97 - 35 - 2.3/10839=6, 11283/4.6=6...(9) HA LEU 51 - QD PHE 79 OK 31 73 - 42 - 3.0/1450=5, 3.0/1458=5...(14) HD2 PRO 43 - QD PHE 79 OK 24 80 - 29 - 3.0/10839=5, 2501/2.4=5...(10) Peak 10835 from cnoeabs.peaks (0.63, 7.69, 132.28 ppm; 4.82 A): 3 out of 3 assignments used, quality = 0.84: QD1 LEU 83 + QD PHE 79 OK 70 82 - 85 - ~11096=12, 10584/2.2=11...(26) QD2 LEU 12 + QD PHE 79 OK 36 100 - 36 - 10509/2.2=10...(10) QD1 ILE 90 + QD PHE 79 OK 18 73 - 25 - 10509/2.2=10, ~9484=2...(7) Peak 10836 from cnoeabs.peaks (0.93, 7.69, 132.28 ppm; 6.00 A): 5 out of 9 assignments used, quality = 0.95: QG1 VAL 76 + QD PHE 79 OK 78 95 - 82 - 2.1/10837=21...(23) QG1 VAL 14 + QD PHE 79 OK 34 88 - 39 - 2.1/8816=12, 4.2/10806=5...(9) HG3 LYS 52 + QD PHE 79 OK 32 96 - 34 - 4.9/6637=4, 10001/4.5=3...(11) HG13 ILE 28 + QD PHE 79 OK 26 79 - 33 - ~10509=4, ~10509=4...(13) QG1 VAL 69 + QD PHE 79 OK 26 71 - 36 - 4.2/6941=7, 3.2/2166=5...(8) QG2 THR 74 - QD PHE 79 OK 24 63 - 38 - ~2501=5, 3.2/9920=5...(11) HB2 LEU 15 - QD PHE 79 OK 22 73 - 30 - 4.6/11203=9, 4.0/10806=5...(4) QG2 ILE 67 - QD PHE 79 OK 19 85 - 23 - 4.3/6905=4, 4.0/6887=4...(5) QG2 VAL 103 - QD PHE 79 lone 6 77 - 8 - Peak 10837 from cnoeabs.peaks (0.30, 7.69, 132.28 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.95: QG2 VAL 76 + QD PHE 79 OK 87 100 - 88 - 10003/4.5=14...(28) QG1 VAL 21 + QD PHE 79 OK 64 98 - 65 - 2.1/10838=17...(19) QD2 LEU 55 - QD PHE 79 OK 16 69 - 23 - 10003/4.5=4, 10505/4.6=2...(5) Peak 10838 from cnoeabs.peaks (-0.05, 7.69, 132.28 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.59: QB ALA 95 + QD PHE 79 OK 41 82 - 50 - 2.1/10133=14, 10129=11...(11) HB VAL 21 + QD PHE 79 OK 30 75 - 40 - 2.1/10837=15, ~8871=8...(9) Peak 10839 from cnoeabs.peaks (0.55, 7.69, 132.28 ppm; 5.12 A): 3 out of 3 assignments used, quality = 0.91: QD2 LEU 83 + QD PHE 79 OK 86 99 - 87 - 11096/2.4=17...(26) QD1 ILE 77 + QD PHE 79 OK 23 73 - 31 - 9968/4.6=5, 9978/2.4=5...(7) HB2 PRO 43 + QD PHE 79 OK 21 77 - 27 - 11096/2.4=6, 2.3/10834=5...(7) Peak 10840 from cnoeabs.peaks (6.96, 7.69, 132.28 ppm; 4.85 A): 5 out of 9 assignments used, quality = 0.76: HZ PHE 99 + QD PHE 79 OK 52 73 - 72 - 2.2/10841=17...(15) HZ3 TRP 48 + QD PHE 79 OK 24 85 - 28 - 8517/2.4=5, 9992/2.4=4...(12) HE21 GLN 72 + QD PHE 79 OK 14 99 - 14 - 8517/2.4=3, 1.7/10841=3...(4) H ILE 61 + QD PHE 79 OK 12 99 - 12 - 6795/2.2=3, 8517/2.4=2...(4) H ALA 57 + QD PHE 79 OK 12 97 - 12 - 8517/2.4=2, 4.5/11098=2...(5) HD22 ASN 108 - QD PHE 79 lone 7 99 - 7 - 8517/2.4=2, 9993/4.6=1...(4) QE PHE 41 - QD PHE 79 lone 6 100 - 6 - 8517/2.4=1 HD2 HIS 7 - QD PHE 79 lone 4 99 - 4 - HE22 GLN 19 - QD PHE 79 lone 4 80 - 4 - Peak 10841 from cnoeabs.peaks (7.04, 7.69, 132.28 ppm; 4.54 A): 7 out of 8 assignments used, quality = 0.92: QE PHE 99 + QD PHE 79 OK 76 99 - 77 - 2.2/10846=18...(18) QD PHE 10 + QD PHE 79 OK 28 100 - 28 - 11094/2.4=4, 4.5/10805=2...(10) HD21 ASN 68 + QD PHE 79 OK 20 95 - 21 - 9780=4, 1.7/9781=3...(7) HH2 TRP 48 + QD PHE 79 OK 15 61 - 24 - 2.4/10840=6, ~9992=3...(10) HE21 GLN 81 + QD PHE 79 OK 14 97 - 15 - 11094/2.4=3, ~11049=3...(5) QE PHE 40 + QD PHE 79 OK 12 82 - 15 - 2.2/10748=2, 10847=2, ~10757=1 HE22 GLN 72 + QD PHE 79 OK 11 89 - 12 - 1.7/10840=4, ~8517=2, ~9992=2 H LYS 58 - QD PHE 79 lone 7 80 - 9 - 11094/2.4=2, 4.5/10840=2 Peak 10842 from cnoeabs.peaks (3.48, 7.30, 131.10 ppm; 6.00 A): 3 out of 12 assignments used, quality = 0.94: HA ALA 95 + QE PHE 104 OK 65 91 - 72 - ~11120=23, ~10131=22...(8) HB3 TRP 80 + QE PHE 79 OK 58 100 - 58 - ~10006=11, 2540/4.4=8...(14) HA ALA 95 + QE PHE 79 OK 56 100 - 56 - ~10838=17, 10133/2.2=14...(7) HA LEU 51 - QE PHE 79 OK 29 100 - 29 - 1439/2.2=5, ~1450=5...(5) HB2 SER 38 - QE PHE 79 OK 28 98 - 28 - ~1094=6, 1089/2.2=6...(7) HB3 TRP 80 - QE PHE 104 OK 24 91 - 26 - ~10867=4, 2544=3...(10) HA GLN 49 - QE PHE 79 OK 15 92 - 16 - 3.0/9352=2, ~9359=1...(5) HA LEU 51 - QE PHE 104 OK 14 90 - 15 - ~10924=2, ~10931=1...(4) HA ARG 66 - QE PHE 79 OK 14 94 - 15 - 2030/2.2=5 HA ARG 66 - QE PHE 104 poor 9 82 - 11 - ~6854=1, ~9729=1 HA GLN 49 - QE PHE 104 lone 6 80 - 8 - ~10860=1 HB2 SER 38 - QE PHE 104 lone 4 86 - 4 - Peak 10844 from cnoeabs.peaks (7.67, 6.93, 128.27 ppm; 6.00 A): 3 out of 11 assignments used, quality = 0.94: QD PHE 79 + HZ PHE 99 OK 82 97 - 85 - 2.4/9992=23...(18) H VAL 69 + HZ PHE 99 OK 47 99 - 48 - 4.0/10705=8, 3.0/8462=7...(11) H LEU 51 + HZ PHE 99 OK 34 89 - 38 - 10846/3.8=8, 2.9/10704=6...(9) HE3 TRP 16 - HZ PHE 99 OK 27 100 - 27 - 4.2/11109=5, 10846/3.8=5...(10) H LYS 84 - HZ PHE 99 OK 19 96 - 20 - 10846/3.8=3, 2.9/10849=2...(7) HE22 GLN 96 - HZ PHE 99 OK 14 71 - 20 - 10958/3.8=4, 10847/2.2=2...(9) HD21 ASN 20 - HZ PHE 99 OK 12 59 - 20 - 3.5/8112=6, 5.7/6239=3...(6) H TYR 39 - HZ PHE 99 OK 11 61 - 17 - 4.6/10704=4, 4.0/9203=4...(5) H GLU 54 - HZ PHE 99 poor 7 65 - 11 - 5.2/10781=3, ~9454=2, 9452/2.2=1 H GLU 94 - HZ PHE 99 lone 7 82 - 8 - HD21 ASN 108 - HZ PHE 99 lone 4 73 - 6 - Peak 10845 from cnoeabs.peaks (6.86, 7.30, 132.56 ppm; 3.94 A): 3 out of 7 assignments used, quality = 0.70: HZ PHE 104 + QD PHE 99 OK 51 100 - 51 - 5727=10, 11117/2.7=10...(16) HH2 TRP 80 + QD PHE 99 OK 30 94 - 32 - 10726/3.0=5, ~10512=5...(9) H TRP 60 + QD PHE 99 OK 11 91 - 12 - 6784=3, 3.0/1874=1...(4) H ASP 65 - QD PHE 99 lone 9 89 - 10 - 6784=2, ~10466=1 HD1 TRP 42 - QD PHE 99 poor 8 73 - 11 - 10714/10168=1...(4) HZ PHE 41 - QD PHE 99 lone 4 80 - 5 - HD21 ASN 87 - QD PHE 99 lone 2 61 - 4 - 3.5/10156=1 Peak 10846 from cnoeabs.peaks (7.69, 7.30, 132.56 ppm; 3.97 A): 4 out of 6 assignments used, quality = 0.82: QD PHE 79 + QD PHE 99 OK 62 100 - 62 - 10841/2.2=12, 5671=10...(19) H LEU 51 + QD PHE 99 OK 26 100 - 27 - 2.9/10732=4, 4.6/10915=2...(12) H VAL 69 + QD PHE 99 OK 23 99 - 23 - 6928/2.2=4, 4.4/10157=3...(7) HE3 TRP 16 + QD PHE 99 OK 16 98 - 17 - 4.2/8838=4, 4.2/10156=2...(5) H LYS 84 - QD PHE 99 poor 9 73 - 13 - 2.9/10734=2, 4.9/10584=1 H TYR 39 - QD PHE 99 lone 5 90 - 5 - 4.6/10732=1 Peak 10847 from cnoeabs.peaks (7.68, 7.04, 130.40 ppm; 4.85 A): 4 out of 18 assignments used, quality = 0.96: QD PHE 79 + QE PHE 99 OK 82 99 - 83 - 10841=20, 10846/2.2=19...(18) H VAL 69 + QE PHE 99 OK 45 100 - 45 - 10846/2.2=7, 6928=7...(13) H LEU 51 + QE PHE 40 OK 43 75 - 57 - 10748/2.2=9, 10416/2.2=8...(17) H LEU 51 + QE PHE 99 OK 35 95 - 37 - 10846/2.2=8, 11102/2.2=4...(12) H TYR 39 - QE PHE 40 OK 26 54 - 48 - ~10353=13, 4.6/8272=10...(7) H VAL 69 - QE PHE 40 OK 23 83 - 28 - 6928=4, 10748/2.2=4...(10) HE3 TRP 16 - QE PHE 99 OK 17 100 - 17 - 10846/2.2=5, 11102/2.2=3...(4) H LYS 84 - QE PHE 99 OK 15 90 - 17 - 10846/2.2=3, ~10734=2...(5) QD PHE 79 - QE PHE 40 OK 14 82 - 17 - 10841=3, 10748/2.2=3, ~10757=2 HE22 GLN 96 - QE PHE 99 OK 14 59 - 23 - ~11260=4, 10958/2.2=3...(8) H TYR 39 - QE PHE 99 OK 11 73 - 15 - 4.6/8272=3, 4.6/8271=3...(5) H LYS 84 - QE PHE 40 poor 8 70 - 11 - 10748/2.2=2, 10372/4.4=2 H GLU 94 - QE PHE 40 poor 7 52 - 13 - 3.9/10885=2, 4.9/10885=2...(4) HE3 TRP 16 - QE PHE 40 lone 5 83 - 6 - 10748/2.2=1 H GLU 94 - QE PHE 99 lone 5 71 - 7 - HE22 GLN 96 - QE PHE 40 lone 2 43 - 5 - HD21 ASN 108 - QE PHE 99 lone 2 61 - 3 - HD21 ASN 108 - QE PHE 40 lone 1 44 - 2 - Peak 10849 from cnoeabs.peaks (3.77, 6.93, 128.27 ppm; 4.88 A): 4 out of 12 assignments used, quality = 0.86: HB2 PHE 79 + HZ PHE 99 OK 71 95 - 75 - 1.8/9992=21, 8517=19...(15) HA TRP 80 + HZ PHE 99 OK 30 100 - 30 - 2524/3.8=5, 3.0/10704=5...(13) HB3 TRP 16 + HZ PHE 99 OK 22 100 - 22 - 8838/3.8=6, 434/5.8=3...(7) HA LYS 98 + HZ PHE 99 OK 14 61 - 24 - 3.7/11114=7, 10143/3.8=3...(8) HA LYS 84 - HZ PHE 99 poor 8 73 - 12 - 2.9/11102=2, 10886/2.2=1 HA ALA 73 - HZ PHE 99 poor 6 61 - 10 - 9903/10855=2 HA3 GLY 97 - HZ PHE 99 lone 5 100 - 5 - 1.8/10782=1 HD3 PRO 35 - HZ PHE 99 lone 4 89 - 4 - HB2 SER 105 - HZ PHE 99 lone 3 61 - 5 - HB3 SER 105 - HZ PHE 99 lone 3 59 - 5 - HB2 SER 34 - HZ PHE 99 lone 3 69 - 4 - 1.8/10782=1 HA ARG 44 - HZ PHE 99 lone 3 100 - 3 - Peak 10851 from cnoeabs.peaks (2.26, 7.04, 130.40 ppm; 3.95 A): 7 out of 32 assignments used, quality = 0.91: HG3 GLU 54 + QE PHE 40 OK 51 83 - 62 - 8337/2.2=14, 8337=13...(15) HB2 GLU 75 + QE PHE 99 OK 30 99 - 31 - 3.0/9945=5, 3.0/9946=4...(13) HB3 GLU 75 + QE PHE 99 OK 30 99 - 31 - 3.0/9945=5, 3.0/9946=4...(13) HB3 GLN 72 + QE PHE 99 OK 30 95 - 32 - 2301=3, 3.0/2319=3...(15) HG2 GLN 72 + QE PHE 99 OK 21 73 - 29 - 1.8/2319=4, 2310=3...(14) HB3 GLN 72 + QE PHE 40 OK 18 75 - 23 - 2301=3, 3.0/2319=2...(10) HG2 GLN 96 + QE PHE 99 OK 17 100 - 17 - ~10730=3, 10729/2.2=2...(8) HG3 GLU 54 - QE PHE 99 OK 17 100 - 17 - 1.8/9946=3, 8337=3...(7) HB2 GLU 75 - QE PHE 40 OK 16 81 - 20 - 3.0/9945=3, 3.0/9946=2...(10) HB3 GLU 75 - QE PHE 40 OK 16 81 - 20 - 3.0/9945=3, 3.0/9946=2...(10) HB3 GLN 49 - QE PHE 99 OK 16 98 - 17 - 9359/2.2=3, ~9357=2...(7) HG3 GLU 94 - QE PHE 40 OK 16 81 - 20 - 10103/2.2=5, ~10766=3...(7) HB2 GLN 19 - QE PHE 99 OK 14 100 - 14 - ~531=3, ~513=2...(7) HG2 GLU 101 - QE PHE 99 OK 13 92 - 15 - 10708/2.2=2, 10729/2.2=2...(7) HG3 GLU 101 - QE PHE 99 OK 13 90 - 15 - 10708/2.2=2, 10729/2.2=2...(7) HG2 GLN 72 - QE PHE 40 OK 12 54 - 22 - 1.8/2319=3, 2310=3...(12) HB2 GLN 86 - QE PHE 99 lone 9 100 - 9 - 10729/2.2=1 HG2 GLN 49 - QE PHE 99 poor 9 65 - 13 - ~9359=2, ~9357=1...(6) HG2 GLU 101 - QE PHE 40 poor 8 71 - 12 - 10765/2.2=2, ~10764=1...(5) HG3 GLU 101 - QE PHE 40 poor 8 70 - 12 - 10765/2.2=2, ~10764=1...(5) HG2 GLN 86 - QE PHE 99 lone 8 88 - 9 - 10729/2.2=1 HB3 GLN 49 - QE PHE 40 lone 7 79 - 8 - ~10756=2, 10765/2.2=1...(4) HG3 GLU 94 - QE PHE 99 lone 6 99 - 6 - HG2 GLN 89 - QE PHE 99 lone 6 95 - 6 - HG3 GLN 89 - QE PHE 99 lone 4 84 - 5 - HG2 GLN 96 - QE PHE 40 lone 4 83 - 5 - HB2 GLN 86 - QE PHE 40 lone 2 83 - 2 - HB2 GLN 19 - QE PHE 40 lone 2 83 - 2 - HG2 GLN 49 - QE PHE 40 lone 2 48 - 4 - HG2 GLN 89 - QE PHE 40 lone 2 75 - 2 - HG2 GLN 86 - QE PHE 40 lone 2 67 - 2 - HG3 GLN 89 - QE PHE 40 lone 1 63 - 2 - Peak 10853 from cnoeabs.peaks (1.95, 7.04, 130.40 ppm; 5.14 A): 4 out of 36 assignments used, quality = 0.95: HB2 GLU 54 + QE PHE 40 OK 64 83 - 77 - ~10764=12, 3.0/8337=12...(17) HG2 PRO 100 + QE PHE 99 OK 51 99 - 52 - 10186/4.5=10, ~10170=10...(11) HG3 PRO 100 + QE PHE 99 OK 51 99 - 52 - 10186/4.5=10, ~10170=10...(11) HB VAL 69 + QE PHE 99 OK 42 95 - 44 - ~9798=6, ~10705=6...(13) HB3 LEU 70 - QE PHE 99 OK 28 100 - 28 - 9837/2.2=4, ~9840=4...(10) HB2 GLN 72 - QE PHE 99 OK 27 63 - 43 - 3.0/2278=5, 3.0/2319=5...(15) HB2 GLN 27 - QE PHE 99 OK 26 92 - 28 - 3.0/11088=6, 3.0/9015=3...(10) HB3 GLN 27 - QE PHE 99 OK 25 88 - 28 - 3.0/11088=6, 3.0/9015=3...(10) HB2 GLU 54 - QE PHE 99 OK 23 100 - 23 - 3.0/9946=3, ~9484=3...(9) HB3 GLN 19 - QE PHE 99 OK 22 85 - 26 - 531/2.2=5, ~513=3...(12) HB2 GLU 94 - QE PHE 40 OK 21 65 - 32 - ~10103=6, ~10766=5...(10) HG13 ILE 90 - QE PHE 99 OK 20 100 - 20 - ~10914=5, ~10685=5...(5) HB VAL 69 - QE PHE 40 OK 20 74 - 27 - 2.1/9793=4, 4.0/6928=3...(9) HB3 GLU 101 - QE PHE 99 OK 19 99 - 20 - ~10194=3, ~10708=3...(10) HB2 GLN 27 - QE PHE 40 OK 17 71 - 24 - 3.0/9015=4, 4.6/9030=3...(7) HB3 GLN 27 - QE PHE 40 OK 16 67 - 24 - 3.0/9015=4, 4.6/9030=3...(7) HB2 GLN 72 - QE PHE 40 OK 15 46 - 33 - 3.0/2278=3, 3.0/2319=3...(16) HB3 GLU 101 - QE PHE 40 OK 15 81 - 18 - ~10764=3, ~10891=3...(7) HB3 LEU 70 - QE PHE 40 OK 15 82 - 18 - ~9841=3, 3.1/9841=3...(6) HB ILE 90 - QE PHE 99 OK 13 73 - 17 - ~10914=5, ~10685=4...(6) HG13 ILE 90 - QE PHE 40 OK 11 83 - 13 - ~10766=2, 1.8/10885=2, ~8336=1 HB2 GLU 94 - QE PHE 99 OK 10 85 - 12 - ~9484=1, 1.8/10885=1 HB3 GLN 89 - QE PHE 99 lone 9 100 - 9 - ~10730=1 HG3 PRO 43 - QE PHE 99 lone 7 79 - 9 - ~10704=2, 10159/4.5=2, ~10704=1 HB3 GLU 63 - QE PHE 99 lone 6 98 - 7 - HB ILE 90 - QE PHE 40 poor 6 54 - 12 - ~10766=2, 3.0/10885=1 HB3 GLU 63 - QE PHE 40 lone 6 79 - 7 - ~10757=1 HG2 PRO 100 - QE PHE 40 lone 5 82 - 7 - HG3 PRO 100 - QE PHE 40 lone 5 82 - 7 - HB2 LYS 31 - QE PHE 40 lone 5 66 - 7 - ~10753=1 HB2 LYS 31 - QE PHE 99 lone 5 87 - 5 - HB VAL 6 - QE PHE 99 lone 4 59 - 6 - ~10161=1, ~10161=1 HB3 GLN 89 - QE PHE 40 lone 3 83 - 4 - HB3 GLN 19 - QE PHE 40 lone 3 65 - 4 - HB VAL 6 - QE PHE 40 lone 2 43 - 5 - HG3 PRO 43 - QE PHE 40 lone 2 59 - 3 - Peak 10854 from cnoeabs.peaks (0.28, 7.04, 130.40 ppm; 4.95 A): 3 out of 6 assignments used, quality = 0.96: QG2 VAL 76 + QE PHE 99 OK 81 99 - 82 - 10168/2.2=18...(20) QG1 VAL 21 + QE PHE 99 OK 57 88 - 65 - 10168/2.2=17, ~10856=17...(13) HG2 LYS 98 + QE PHE 99 OK 51 69 - 73 - ~10731=11, 10167/4.5=10...(25) HG2 LYS 98 - QE PHE 40 OK 28 51 - 56 - ~10759=8, ~2706=6...(18) QG2 VAL 76 - QE PHE 40 lone 8 81 - 10 - QG1 VAL 21 - QE PHE 40 poor 8 67 - 12 - 8118/4.4=5 Peak 10855 from cnoeabs.peaks (0.28, 6.93, 128.27 ppm; 5.33 A): 3 out of 3 assignments used, quality = 0.91: QG2 VAL 76 + HZ PHE 99 OK 73 99 - 74 - 10503/2.2=17, 10984=16...(16) QG1 VAL 21 + HZ PHE 99 OK 49 88 - 56 - 10168/3.8=15, 10862=10...(11) HG2 LYS 98 + HZ PHE 99 OK 33 69 - 47 - 10854/2.2=9, 10167/5.9=9...(14) Peak 10856 from cnoeabs.peaks (-0.01, 7.30, 132.56 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.75: HB VAL 21 + QD PHE 99 OK 61 100 - 62 - 2.1/10168=18...(13) QB ALA 95 + QD PHE 99 OK 35 99 - 36 - 10130=9, 2.1/8521=8...(12) Peak 10858 from cnoeabs.peaks (3.11, 6.86, 128.16 ppm; 5.68 A): 4 out of 5 assignments used, quality = 0.87: HB3 PHE 99 + HZ PHE 104 OK 68 95 - 72 - 2.7/10845=22, 11105=18...(14) HB2 HIS 7 + HZ PHE 104 OK 37 96 - 38 - ~10868=17, ~11123=6...(8) HB2 TRP 16 + HZ PHE 104 OK 24 79 - 31 - 426/3.8=9, ~8838=8...(6) HB3 ASN 71 + HZ PHE 104 OK 16 97 - 16 - 10928/2.2=3, 10866/3.8=3...(6) HB3 ASN 87 - HZ PHE 104 lone 7 97 - 7 - 10928/2.2=1 Peak 10859 from cnoeabs.peaks (2.98, 6.86, 128.16 ppm; 6.00 A): 2 out of 8 assignments used, quality = 0.60: HB2 TRP 60 + HZ PHE 104 OK 37 86 - 44 - ~1894=7, 1884/2.2=7...(10) HB2 PHE 99 + HZ PHE 104 OK 37 62 - 60 - 2.7/10845=22...(8) HB2 ASN 68 - HZ PHE 104 lone 8 88 - 9 - 4.4/10924=4 HB3 ASN 68 - HZ PHE 104 lone 8 88 - 9 - 4.4/10924=4 HE3 LYS 58 - HZ PHE 104 lone 6 88 - 6 - HD3 ARG 44 - HZ PHE 104 lone 3 90 - 3 - HD2 ARG 44 - HZ PHE 104 lone 2 89 - 3 - HB3 HIS 111 - HZ PHE 104 lone 1 58 - 2 - Peak 10860 from cnoeabs.peaks (2.25, 6.86, 128.16 ppm; 6.00 A): 2 out of 15 assignments used, quality = 0.47: HG2 GLN 96 + HZ PHE 104 OK 41 90 - 47 - 10963/3.8=12, ~10874=8...(9) HB2 GLN 19 + HZ PHE 104 OK 10 93 - 11 - 4.6/8114=3, ~531=2, ~513=1 HG3 GLU 94 - HZ PHE 104 lone 7 96 - 7 - 4.9/10924=2 HB2 ASN 20 - HZ PHE 104 poor 7 54 - 12 - 4.1/8114=3, ~550=1...(4) HB2 GLU 75 - HZ PHE 104 lone 6 85 - 7 - 9882/10863=2 HB3 GLU 75 - HZ PHE 104 lone 6 83 - 7 - 9882/10863=2 HG3 GLU 54 - HZ PHE 104 lone 6 93 - 6 - HG2 GLN 89 - HZ PHE 104 lone 5 97 - 5 - 10963/3.8=1 HB3 GLN 49 - HZ PHE 104 lone 5 97 - 5 - HB3 GLN 72 - HZ PHE 104 lone 5 73 - 6 - 9882/10863=2 HB2 GLN 86 - HZ PHE 104 lone 4 90 - 5 - HG3 GLN 89 - HZ PHE 104 lone 4 93 - 4 - HG2 GLN 86 - HZ PHE 104 lone 3 60 - 6 - HG2 GLU 101 - HZ PHE 104 lone 3 66 - 4 - HG3 GLU 101 - HZ PHE 104 lone 3 64 - 4 - Peak 10861 from cnoeabs.peaks (0.84, 6.86, 128.16 ppm; 5.60 A): 4 out of 14 assignments used, quality = 0.93: QG2 VAL 102 + HZ PHE 104 OK 73 96 - 76 - 2.1/10925=34...(16) QD2 LEU 17 + HZ PHE 104 OK 39 97 - 41 - 11147=7, 2.1/10938=5...(13) QD1 LEU 17 + HZ PHE 104 OK 37 95 - 39 - 2.1/11147=7, 10938=6...(12) QG1 VAL 103 + HZ PHE 104 OK 32 76 - 42 - 2.1/10862=10...(9) HD2 LYS 98 - HZ PHE 104 OK 26 82 - 31 - ~10148=4, 10147/2.2=3...(15) QD1 LEU 12 - HZ PHE 104 OK 24 97 - 25 - ~10509=6, ~10509=6...(7) HG LEU 15 - HZ PHE 104 OK 22 97 - 22 - 2.1/8821=5, 2.1/8824=4...(7) QD1 LEU 51 - HZ PHE 104 OK 10 93 - 11 - 4.6/10924=2, 8772/10925=1 HB2 LYS 84 - HZ PHE 104 poor 10 96 - 10 - 4.0/10924=2 QG2 VAL 25 - HZ PHE 104 lone 9 97 - 10 - QG2 ILE 11 - HZ PHE 104 lone 7 96 - 7 - 10865/3.8=1 QG1 VAL 6 - HZ PHE 104 lone 7 97 - 7 - QG2 VAL 6 - HZ PHE 104 lone 7 96 - 7 - QD1 LEU 109 - HZ PHE 104 lone 5 97 - 5 - Peak 10862 from cnoeabs.peaks (0.91, 6.86, 128.16 ppm; 6.00 A): 7 out of 7 assignments used, quality = 0.84: QG2 VAL 103 + HZ PHE 104 OK 45 94 - 48 - 10231/7.2=12...(10) QG1 VAL 76 + HZ PHE 104 OK 31 62 - 51 - 2.1/10863=26, 9918=11...(10) QG1 VAL 103 + HZ PHE 104 OK 18 62 - 30 - 10233/7.2=8, 10235/8.2=7...(7) HG3 LYS 52 + HZ PHE 104 OK 17 64 - 26 - 11142/3.8=4, ~9433=3...(9) HD2 LYS 98 + HZ PHE 104 OK 15 54 - 29 - ~10148=4, 3.0/11121=3...(14) QG2 ILE 67 + HZ PHE 104 OK 14 96 - 15 - 4.0/6870=2, 11142/3.8=2 QG1 VAL 69 + HZ PHE 104 OK 13 92 - 14 - 4.0/10924=4, 11142/3.8=1 Peak 10863 from cnoeabs.peaks (0.29, 6.86, 128.16 ppm; 5.25 A): 2 out of 3 assignments used, quality = 0.69: QG2 VAL 76 + HZ PHE 104 OK 52 97 - 54 - 2.1/9918=15, 10504=15...(13) QG1 VAL 21 + HZ PHE 104 OK 35 91 - 38 - 2.1/10864=12, ~10511=6...(10) QD2 LEU 55 - HZ PHE 104 lone 6 58 - 10 - 10504=1 Peak 10864 from cnoeabs.peaks (-0.04, 6.86, 128.16 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.71: QB ALA 95 + HZ PHE 104 OK 55 91 - 61 - 10131=23, 11231/3.8=15...(10) HB VAL 21 + HZ PHE 104 OK 34 87 - 39 - 2.1/10863=17...(8) Peak 10865 from cnoeabs.peaks (0.86, 7.17, 131.19 ppm; 5.40 A): 3 out of 16 assignments used, quality = 0.95: QG1 VAL 103 + QD PHE 104 OK 72 95 - 76 - 3.2/10729=29...(17) QG2 VAL 102 + QD PHE 104 OK 70 93 - 75 - 2.1/10923=30, 10829=11...(17) QG2 VAL 103 + QD PHE 104 OK 37 58 - 65 - 3.2/10729=29...(15) QD2 LEU 17 - QD PHE 104 OK 33 96 - 35 - 11147/3.8=5, ~10299=4...(11) QD1 LEU 17 - QD PHE 104 OK 30 90 - 34 - 10938/3.8=4, ~10299=4...(11) HD2 LYS 98 - QD PHE 104 OK 28 97 - 29 - 10147/2.2=4, ~10148=3...(11) QD1 LEU 12 - QD PHE 104 OK 28 98 - 29 - ~10509=6, ~10509=5...(8) HG LEU 15 - QD PHE 104 OK 16 95 - 17 - 11189/4.5=4, 10938/3.8=3...(5) QG2 ILE 11 - QD PHE 104 OK 14 99 - 14 - 8739/4.5=5, 11036/11020=1 QD1 LEU 51 - QD PHE 104 OK 11 99 - 11 - 10254/4.5=1, 4.6/10931=1 QG2 VAL 25 - QD PHE 104 OK 11 98 - 11 - 10254/4.5=2, 2.1/11227=1 QG1 VAL 6 - QD PHE 104 lone 9 96 - 9 - 10233/3.7=1 HB2 LYS 84 - QD PHE 104 lone 8 92 - 8 - 4.0/10931=2 QG2 VAL 6 - QD PHE 104 lone 8 92 - 8 - QD1 LEU 109 - QD PHE 104 lone 6 95 - 6 - QG1 VAL 69 - QD PHE 104 lone 5 64 - 7 - 4.0/10931=1 Peak 10866 from cnoeabs.peaks (3.13, 7.17, 131.19 ppm; 6.00 A): 4 out of 7 assignments used, quality = 0.92: HB2 TRP 16 + QD PHE 104 OK 60 98 - 62 - 1.8/10867=14, 426=11...(12) HB3 PHE 99 + QD PHE 104 OK 60 98 - 62 - 11105/3.8=15...(13) HB2 HIS 7 + QD PHE 104 OK 36 86 - 41 - ~10868=19, 11116/3.8=8...(7) HB3 ASN 71 + QD PHE 104 OK 20 94 - 21 - 10858/3.8=3, 1.8/5719=2...(9) HA LYS 52 - QD PHE 104 poor 10 83 - 12 - 3.8/11142=4, 6.3/5719=2 HB3 ASN 87 - QD PHE 104 lone 7 92 - 8 - 10858/3.8=1 HB3 ASP 46 - QD PHE 104 lone 2 58 - 3 - Peak 10867 from cnoeabs.peaks (3.75, 7.17, 131.19 ppm; 6.00 A): 5 out of 7 assignments used, quality = 0.83: HB3 TRP 16 + QD PHE 104 OK 50 85 - 59 - 1.8/10866=13, 436=10...(10) HB2 PHE 79 + QD PHE 104 OK 31 66 - 47 - 2.4/10931=8, 4.4/5723=8...(13) HA TRP 80 + QD PHE 104 OK 24 93 - 26 - 2524/2.2=3, 2519/4.5=3...(12) HB2 SER 34 + QD PHE 104 OK 23 95 - 24 - 9116/3.7=11, 9116/5717=2...(7) HD3 PRO 35 + QD PHE 104 OK 14 99 - 15 - 3.0/10932=3, ~10874=1 HA ARG 44 - QD PHE 104 lone 5 95 - 5 - HA3 GLY 97 - QD PHE 104 lone 4 96 - 4 - Peak 10868 from cnoeabs.peaks (3.07, 7.32, 131.48 ppm; 5.73 A): 0 out of 6 assignments used, low quality = 0.33: HB3 HIS 7 - QE PHE 104 OK 24 78 - 31 - ~11116=9, ~10858=8...(5) HB2 HIS 7 - QE PHE 104 OK 12 65 - 18 - ~11117=6, 11116/2.2=5...(4) HB3 ASN 87 - QE PHE 104 lone 3 56 - 4 - HB3 HIS 7 - QE PHE 79 lone 2 53 - 3 - HB2 HIS 7 - QE PHE 79 lone 1 44 - 3 - HB3 ASN 87 - QE PHE 79 lone 1 36 - 2 - Peak 10869 from cnoeabs.peaks (3.68, 7.32, 131.48 ppm; 6.00 A): 4 out of 24 assignments used, quality = 0.93: HB3 PHE 79 + QE PHE 79 OK 71 71 - 100 - 4.4=100 HA LEU 83 + QE PHE 79 OK 44 70 - 63 - 3.7/10593=14...(13) HB3 PHE 79 + QE PHE 104 OK 39 96 - 41 - ~10924=8, ~10867=7...(9) HA GLN 96 + QE PHE 104 OK 33 88 - 38 - 10696/2.2=11...(9) HB3 SER 34 - QE PHE 104 OK 17 84 - 19 - 9117/5.6=9, ~10867=5...(4) HB3 SER 38 - QE PHE 79 OK 15 56 - 27 - 1094/2.2=6, ~1089=6...(7) HA2 GLY 97 - QE PHE 79 OK 13 70 - 19 - 2505/4.4=3, 5669/2.2=3...(7) HA GLN 50 - QE PHE 79 OK 13 58 - 22 - 1397/2.2=5, ~6596=4...(7) HA GLN 96 - QE PHE 79 OK 13 62 - 20 - 4.8/10130=7, 5669/2.2=2...(5) HA LEU 83 - QE PHE 104 OK 12 95 - 13 - 3.8/10584=2, 3.7/10593=2...(5) HD2 PRO 35 - QE PHE 104 poor 10 88 - 11 - ~10867=3, ~10932=2, 3.0/10874=1 HB3 SER 9 - QE PHE 79 poor 10 53 - 18 - 5669/2.2=2, ~5669=2...(8) HB2 SER 9 - QE PHE 79 poor 9 51 - 18 - 5669/2.2=2, ~5669=2...(8) HA GLU 63 - QE PHE 79 poor 9 73 - 12 - 5669/2.2=2, 2505/4.4=1 HD2 PRO 35 - QE PHE 79 poor 8 62 - 13 - 5669/2.2=2, 2505/4.4=2...(6) HA GLU 63 - QE PHE 104 lone 7 98 - 7 - HB3 SER 9 - QE PHE 104 lone 7 78 - 9 - ~10939=2, 10939/2.2=2 HB2 SER 9 - QE PHE 104 lone 6 75 - 9 - ~10939=2, 10939/2.2=2 HA LEU 55 - QE PHE 104 lone 5 69 - 8 - 10696/2.2=1 HA2 GLY 97 - QE PHE 104 lone 5 96 - 5 - HB3 SER 34 - QE PHE 79 lone 5 58 - 8 - 5669/2.2=1, 2505/4.4=1 HA GLN 50 - QE PHE 104 lone 4 84 - 5 - HB3 SER 38 - QE PHE 104 lone 3 81 - 4 - HA LEU 55 - QE PHE 79 lone 3 46 - 7 - 3.9/10480=1 Peak 10870 from cnoeabs.peaks (5.40, 7.06, 130.20 ppm; 6.00 A): 0 out of 2 assignments used, low quality = 0.28: HA VAL 14 - QE PHE 99 OK 17 49 - 36 - ~8817=7, ~10917=5...(10) HA VAL 14 - QE PHE 40 OK 13 61 - 21 - ~10759=3, ~10893=3...(7) Peak 10873 from cnoeabs.peaks (1.14, 7.32, 131.48 ppm; 6.00 A): 6 out of 22 assignments used, quality = 0.92: HB VAL 14 + QE PHE 104 OK 48 95 - 51 - ~8818=17, ~11227=12...(8) HB2 LYS 98 + QE PHE 104 OK 36 95 - 38 - ~11121=5, 3.5/10148=4...(19) HD3 LYS 98 + QE PHE 104 OK 34 87 - 39 - ~11121=5, 10148=4...(17) HD3 LYS 52 + QE PHE 104 OK 33 84 - 39 - 1.8/9428=4, ~11119=4...(16) HB2 LYS 98 + QE PHE 79 OK 27 69 - 40 - ~10700=5, 3.5/10148=4...(19) HD3 LYS 98 + QE PHE 79 OK 24 61 - 40 - 10700/2.2=8, 1.8/10147=4...(17) HG LEU 51 - QE PHE 79 OK 18 57 - 31 - ~1474=6, 1466/2.2=6...(9) HB VAL 14 - QE PHE 79 OK 18 69 - 25 - ~8816=9, 2.1/8817=4...(5) HB2 LEU 51 - QE PHE 79 OK 17 48 - 35 - ~1458=6, ~1474=5...(11) HG3 ARG 66 - QE PHE 104 OK 15 98 - 15 - 11229/5.6=2, 2068/4.4=1...(4) QD1 LEU 36 - QE PHE 104 OK 13 93 - 14 - 9150/2.2=2, ~9149=2 HD3 LYS 52 - QE PHE 79 OK 12 58 - 21 - ~10836=3, 1.8/9428=2...(7) HG LEU 51 - QE PHE 104 OK 10 83 - 12 - ~10861=1 QD1 LEU 36 - QE PHE 79 OK 10 67 - 15 - 9163/4.4=2, 1058/5.6=1...(4) HG2 LYS 13 - QE PHE 104 lone 9 94 - 10 - 11229/5.6=4 HG3 LYS 13 - QE PHE 104 lone 9 94 - 10 - 11229/5.6=4 HG3 ARG 66 - QE PHE 79 poor 9 73 - 12 - 10700/2.2=2, 11163/4.4=1 HB2 LEU 51 - QE PHE 104 poor 8 71 - 11 - HG2 LYS 13 - QE PHE 79 lone 3 68 - 5 - HG3 LYS 13 - QE PHE 79 lone 3 68 - 5 - QG2 THR 5 - QE PHE 79 lone 3 73 - 4 - 45/6.5=2 QG2 THR 5 - QE PHE 104 lone 3 98 - 3 - Peak 10874 from cnoeabs.peaks (2.20, 7.32, 131.48 ppm; 6.00 A): 2 out of 16 assignments used, quality = 0.93: HB VAL 102 + QE PHE 104 OK 83 97 - 85 - ~10925=28, ~10923=27...(16) HG3 GLN 96 + QE PHE 104 OK 62 98 - 64 - 10964/2.2=18, ~10959=13...(12) HG3 GLN 27 - QE PHE 104 OK 21 95 - 22 - ~731=5, 10932/2.2=4...(6) HB2 ASN 20 - QE PHE 104 OK 14 94 - 15 - 557=2, 2.9/550=2...(5) HG3 GLN 27 - QE PHE 79 OK 14 69 - 20 - ~9011=5, ~11090=3...(6) HG3 GLN 96 - QE PHE 79 OK 11 73 - 15 - 4.2/11258=2, ~11260=2...(7) HB VAL 102 - QE PHE 79 OK 11 72 - 15 - 2.1/8585=3, 4.0/10196=3...(4) HB2 PRO 35 - QE PHE 104 poor 10 94 - 11 - 10932/2.2=3, ~10867=3 HB2 PRO 35 - QE PHE 79 poor 8 68 - 12 - ~5669=2, ~5669=2...(4) HG2 GLU 63 - QE PHE 104 lone 6 84 - 7 - 10932/2.2=2, ~10932=1 HG3 GLU 63 - QE PHE 104 lone 6 83 - 7 - 10932/2.2=1, ~10932=1 HB2 ASN 20 - QE PHE 79 lone 5 68 - 7 - HG2 GLU 63 - QE PHE 79 lone 3 58 - 4 - HG2 GLU 110 - QE PHE 104 lone 3 71 - 4 - HG3 GLU 63 - QE PHE 79 lone 3 57 - 4 - HG2 GLU 110 - QE PHE 79 lone 1 48 - 3 - Peak 10876 from cnoeabs.peaks (3.65, 7.04, 131.16 ppm; 6.00 A): 3 out of 8 assignments used, quality = 0.95: HB2 SER 9 + QD PHE 10 OK 74 100 - 74 - 4.3/6075=21, 8702/3.7=17...(11) HB3 SER 9 + QD PHE 10 OK 74 100 - 74 - 4.3/6075=21, 8702/3.7=17...(11) HB3 PHE 79 + QD PHE 10 OK 34 91 - 37 - 2.4/11098=8, 11094=8...(9) HD3 PRO 100 - QD PHE 10 OK 31 90 - 35 - 11140/2.2=7, 4.5/5709=5...(11) HB3 SER 34 - QD PHE 10 OK 14 99 - 14 - 8557/11088=3, 6070/4.5=2...(5) HA2 GLY 30 - QD PHE 10 OK 10 69 - 15 - 2.9/10283=4, 815/4.5=2...(6) HA GLU 63 - QD PHE 10 OK 10 82 - 12 - 10457/9030=1...(3) HA2 GLY 97 - QD PHE 10 lone 8 92 - 9 - ~10141=3, 11140/2.2=2 Peak 10877 from cnoeabs.peaks (0.85, 7.25, 131.12 ppm; 4.63 A): 5 out of 15 assignments used, quality = 0.91: QG2 VAL 25 + QE PHE 10 OK 48 99 - 48 - 2.1/8967=13, ~8968=12...(9) HD2 LYS 98 + QE PHE 10 OK 42 97 - 43 - ~10801=5, ~10728=4...(18) QG1 VAL 69 + QE PHE 10 OK 36 62 - 58 - 9803/5.6=11, 8459/2.2=9...(14) HG LEU 15 + QE PHE 10 OK 32 96 - 33 - 2.1/11040=6, ~11041=6...(8) QG2 ILE 11 + QE PHE 10 OK 30 100 - 31 - 8060/5.6=10, 8723/2.2=6...(9) QD2 LEU 17 - QE PHE 10 OK 17 97 - 18 - 8723/2.2=2, 4.0/10324=2...(6) QD1 LEU 17 - QE PHE 10 OK 15 92 - 17 - 8723/2.2=2, ~8723=2...(7) QD1 LEU 51 - QE PHE 10 OK 15 100 - 15 - 8723/2.2=2, ~10801=1 QG2 VAL 102 - QE PHE 10 OK 12 95 - 13 - 8723/2.2=1, 11254/2.2=1 QD1 LEU 12 - QE PHE 10 OK 11 99 - 11 - 8723/2.2=2 HB2 LYS 84 - QE PHE 10 poor 10 94 - 11 - 8723/2.2=3 QG1 VAL 6 - QE PHE 10 lone 9 97 - 9 - 8673/8024=2, 8723/2.2=1 QG2 VAL 6 - QE PHE 10 lone 9 94 - 9 - 8673/8024=2, 8723/2.2=1 QG1 VAL 103 - QE PHE 10 lone 5 95 - 5 - QD1 LEU 109 - QE PHE 10 lone 4 96 - 4 - Peak 10878 from cnoeabs.peaks (0.96, 7.25, 131.12 ppm; 5.80 A): 4 out of 7 assignments used, quality = 0.97: QG1 VAL 25 + QE PHE 10 OK 70 93 - 75 - 8950/4.4=19, 8154/4.4=17...(15) HG3 LYS 52 + QE PHE 10 OK 64 94 - 68 - 3.8/11139=13, 1.8/8733=8...(17) HG13 ILE 28 + QE PHE 10 OK 49 100 - 49 - 782/6.5=9, 8714/5.6=9...(12) HB2 LEU 15 + QE PHE 10 OK 47 100 - 47 - 3.1/11040=10, ~11041=9...(13) QG1 VAL 76 - QE PHE 10 OK 38 95 - 40 - 2.1/11255=6, ~10792=5...(14) QG1 VAL 14 - QE PHE 10 OK 31 99 - 31 - 8722/2.2=3, ~10801=3...(12) QG2 THR 74 - QE PHE 10 OK 14 99 - 14 - 8722/2.2=2, 8707/6.5=2...(5) Peak 10879 from cnoeabs.peaks (1.15, 7.25, 131.12 ppm; 5.63 A): 3 out of 11 assignments used, quality = 0.96: QD1 LEU 36 + QE PHE 10 OK 74 100 - 74 - 8241/2.2=19, ~8238=15...(20) HD3 LYS 52 + QE PHE 10 OK 70 99 - 72 - 3.0/11139=13, 9434/2.2=8...(20) HB2 LYS 98 + QE PHE 10 OK 47 100 - 47 - 3.5/10877=6, ~10801=5...(21) HD3 LYS 98 - QE PHE 10 OK 35 67 - 52 - 1.8/10877=7, ~10728=6...(25) HG3 ARG 66 - QE PHE 10 OK 22 94 - 24 - 8721/2.2=3, ~5509=2...(8) HG2 LYS 13 - QE PHE 10 OK 19 100 - 19 - 10801/5.6=4, 8721/2.2=2...(4) HG3 LYS 13 - QE PHE 10 OK 19 100 - 19 - 10801/5.6=4, 8721/2.2=2...(4) HB VAL 14 - QE PHE 10 OK 19 83 - 23 - 2.1/10878=4, ~8722=3...(7) HG LEU 51 - QE PHE 10 OK 12 60 - 19 - 2.1/10877=2, ~8723=2...(8) HB2 LEU 12 - QE PHE 10 poor 9 72 - 13 - ~8723=2, 3.1/10877=2...(4) QG2 THR 5 - QE PHE 10 lone 3 96 - 3 - Peak 10880 from cnoeabs.peaks (3.52, 7.45, 121.04 ppm; 6.00 A): 2 out of 6 assignments used, quality = 0.63: HA VAL 76 + HZ3 TRP 16 OK 54 100 - 54 - 3.2/9915=14, ~10784=12...(11) HA THR 74 + HZ3 TRP 16 OK 19 82 - 23 - 3.2/8840=6, ~8839=4...(5) HB2 SER 38 - HZ3 TRP 16 lone 6 77 - 8 - HA PRO 43 - HZ3 TRP 16 lone 5 100 - 5 - HD2 PRO 43 - HZ3 TRP 16 lone 4 98 - 4 - HA GLU 56 - HZ3 TRP 16 lone 2 82 - 3 - Peak 10881 from cnoeabs.peaks (4.60, 7.12, 132.45 ppm; 5.79 A): 4 out of 5 assignments used, quality = 0.96: HB THR 37 + QD PHE 40 OK 71 100 - 71 - 9173/2.2=20, 9173/3.8=18...(11) HA PHE 41 + QD PHE 40 OK 55 93 - 59 - 3.0/6497=34, ~6496=23...(5) HA ILE 11 + QD PHE 40 OK 51 83 - 61 - 3.8/10754=12...(14) HA THR 8 + QD PHE 40 OK 32 100 - 32 - 3.2/9219=5, ~8025=5...(9) HA ASN 71 - QD PHE 40 OK 16 100 - 16 - 10760/3.8=3, 10395/2.2=3...(4) Peak 10882 from cnoeabs.peaks (0.47, 7.06, 130.20 ppm; 5.44 A): 4 out of 14 assignments used, quality = 0.99: QD2 LEU 51 + QE PHE 40 OK 83 100 - 83 - 10759/2.2=15...(22) HG3 LYS 98 + QE PHE 99 OK 71 88 - 80 - ~10916=13, ~10731=13...(22) HG3 LYS 98 + QE PHE 40 OK 66 100 - 66 - 10759/2.2=12...(17) HB2 LYS 52 + QE PHE 99 OK 51 89 - 57 - 10915/2.2=7, 3.4/9429=7...(18) QD2 LEU 51 - QE PHE 99 OK 34 87 - 38 - 10915/2.2=6, 3.9/10396=4...(13) HB2 LYS 52 - QE PHE 40 OK 30 100 - 30 - 10759/2.2=5, 3.4/9429=3...(10) QG2 VAL 14 - QE PHE 99 OK 29 59 - 50 - 3.2/10870=17, 8817/2.2=7...(12) QG2 VAL 14 - QE PHE 40 OK 23 73 - 32 - 3.2/10870=13...(7) QD1 LEU 55 - QE PHE 40 OK 20 59 - 33 - ~8902=6, ~9218=4...(11) HG12 ILE 77 - QE PHE 40 OK 19 77 - 24 - 10759/2.2=7, 2447/4.4=5...(5) QD2 LEU 15 - QE PHE 99 OK 16 64 - 24 - 10915/2.2=4, 8823/2.2=3...(11) QD1 LEU 55 - QE PHE 99 OK 12 47 - 26 - ~10168=4, ~10168=4...(8) QD2 LEU 15 - QE PHE 40 OK 12 79 - 15 - 10759/2.2=2, ~9220=1...(6) HG12 ILE 77 - QE PHE 99 poor 7 62 - 12 - ~9969=2, ~10989=2...(4) Peak 10883 from cnoeabs.peaks (1.45, 7.06, 130.20 ppm; 5.54 A): 4 out of 28 assignments used, quality = 0.96: HB3 LEU 51 + QE PHE 40 OK 65 77 - 84 - ~9219=13, ~10417=12...(25) QB ALA 47 + QE PHE 40 OK 64 82 - 78 - 9289/2.2=25, 8307/4.4=20...(10) HG13 ILE 11 + QE PHE 40 OK 46 73 - 63 - ~10754=11, ~8904=10...(17) HB2 LEU 36 + QE PHE 40 OK 38 100 - 38 - ~9149=5, ~9218=4...(14) HB ILE 77 - QE PHE 40 OK 36 100 - 36 - 2431/4.4=8, ~5557=8...(8) HB3 LEU 51 - QE PHE 99 OK 27 62 - 43 - ~10732=5, 3.0/10396=4...(17) HG LEU 70 - QE PHE 40 OK 20 82 - 24 - 2.1/9841=5, ~9841=4...(6) HG LEU 70 - QE PHE 99 OK 18 67 - 27 - ~9840=5, 2.1/9841=4...(8) HB2 LEU 36 - QE PHE 99 OK 14 88 - 16 - 3.1/8238=3, 3.1/8241=2...(4) HB2 LEU 109 - QE PHE 40 OK 14 88 - 15 - ~9288=2, ~9224=2...(4) QB ALA 57 - QE PHE 40 OK 13 98 - 13 - 1744/9454=5, 9532/9452=2 HG3 LYS 58 - QE PHE 99 OK 12 85 - 14 - ~10731=4, 1802/4.5=1 HG2 LYS 31 - QE PHE 40 poor 9 75 - 11 - 10753/2.2=2, ~10752=1 HB ILE 77 - QE PHE 99 lone 9 87 - 10 - ~10989=2, ~9969=2, 2429/9922=1 HG3 LYS 58 - QE PHE 40 lone 8 98 - 8 - 8261/8265=1 HG13 ILE 11 - QE PHE 99 poor 8 59 - 13 - 5.0/6084=2, 3.8/10395=1...(4) HG2 PRO 43 - QE PHE 99 lone 7 69 - 10 - ~10704=2, 1802/4.5=2, ~10704=1 QB ALA 45 - QE PHE 40 lone 7 97 - 7 - 10753/2.2=1, ~10771=1 QB ALA 47 - QE PHE 99 lone 7 67 - 10 - 8312/4.5=2, 9293/11113=1 HD3 LYS 13 - QE PHE 99 lone 5 72 - 7 - ~10162=1, ~11245=1 HD2 LYS 13 - QE PHE 99 lone 5 72 - 7 - ~10162=1, ~11245=1 QB ALA 57 - QE PHE 99 lone 5 84 - 6 - 1744/9454=1 QB ALA 45 - QE PHE 99 lone 4 83 - 5 - 8298/4.5=2 HB2 LEU 109 - QE PHE 99 lone 4 73 - 6 - HD2 LYS 13 - QE PHE 40 lone 4 87 - 4 - HD3 LYS 13 - QE PHE 40 lone 4 87 - 4 - HG2 PRO 43 - QE PHE 40 lone 3 84 - 4 - HG2 LYS 31 - QE PHE 99 lone 3 61 - 5 - Peak 10884 from cnoeabs.peaks (1.71, 7.06, 130.20 ppm; 6.00 A): 4 out of 14 assignments used, quality = 0.96: HG12 ILE 23 + QE PHE 40 OK 77 99 - 77 - ~8903=25, 8902/2.2=22...(10) HB VAL 25 + QE PHE 40 OK 55 100 - 55 - 2.1/10400=9, 9218/2.2=9...(14) HB VAL 25 + QE PHE 99 OK 41 88 - 46 - ~5707=8, 666/4.5=8...(9) HB3 ARG 66 + QE PHE 40 OK 33 100 - 33 - 9218/2.2=6, ~10756=5...(11) HG LEU 55 - QE PHE 40 OK 31 75 - 42 - 8902/2.2=8, 8906/6.5=6...(13) HB3 LEU 36 - QE PHE 40 OK 30 69 - 44 - 9218/2.2=6, ~9149=5...(13) HB2 GLN 96 - QE PHE 99 OK 24 85 - 28 - ~10730=5, ~10162=4...(11) HB3 ARG 66 - QE PHE 99 OK 18 89 - 20 - ~10731=4, ~10732=2...(7) HG LEU 55 - QE PHE 99 OK 17 61 - 28 - ~10168=4, ~10168=4...(9) HB2 GLN 96 - QE PHE 40 OK 14 98 - 14 - 9218/2.2=3, ~10757=2 HB3 LYS 88 - QE PHE 40 OK 14 88 - 15 - 9218/2.2=3, ~10771=3...(5) HB3 LEU 36 - QE PHE 99 poor 9 56 - 17 - 3.1/8238=3, ~10162=2...(5) HG12 ILE 23 - QE PHE 99 lone 7 87 - 8 - HB3 LYS 88 - QE PHE 99 lone 5 73 - 7 - ~10731=1 Peak 10885 from cnoeabs.peaks (2.15, 7.06, 130.20 ppm; 5.07 A): 3 out of 18 assignments used, quality = 0.91: HB3 GLU 54 + QE PHE 40 OK 79 100 - 80 - 3.0/8337=15...(18) HG2 GLU 94 + QE PHE 40 OK 36 100 - 37 - 10766/2.2=7, ~10103=7...(10) HB3 GLU 94 + QE PHE 40 OK 35 100 - 35 - 10766/2.2=7, ~10103=5...(11) HB3 GLU 54 - QE PHE 99 OK 20 88 - 23 - 9484/2.2=4, 3.0/8337=3...(9) HG12 ILE 90 - QE PHE 99 OK 15 83 - 18 - ~10914=5, ~10685=4...(4) HB2 PRO 35 - QE PHE 40 OK 15 69 - 21 - ~5555=5, ~5555=5...(7) HG12 ILE 90 - QE PHE 40 OK 14 97 - 14 - 10766/2.2=2, 1649/8337=1, 8336=1 HG2 GLU 94 - QE PHE 99 poor 9 89 - 10 - HB3 GLU 94 - QE PHE 99 poor 9 89 - 10 - 9484/2.2=2 HG3 GLN 27 - QE PHE 99 poor 9 54 - 17 - 1.8/11088=5, 3.9/9015=3...(6) HG3 GLN 27 - QE PHE 40 poor 8 67 - 11 - 3.9/9015=3, 1.8/11088=2...(4) HG3 GLU 63 - QE PHE 40 lone 5 88 - 6 - HG2 GLU 63 - QE PHE 40 lone 5 87 - 6 - HB2 PRO 35 - QE PHE 99 lone 4 56 - 6 - 2.3/10772=1 HG3 GLU 63 - QE PHE 99 lone 2 73 - 3 - HG2 GLU 63 - QE PHE 99 lone 2 72 - 3 - HG2 GLU 110 - QE PHE 40 lone 2 96 - 2 - HG2 GLU 110 - QE PHE 99 lone 1 81 - 2 - Peak 10886 from cnoeabs.peaks (3.79, 7.06, 130.20 ppm; 5.77 A): 4 out of 20 assignments used, quality = 0.95: HB2 PHE 79 + QE PHE 99 OK 76 88 - 86 - 8517/2.2=20, ~9992=19...(17) HA LYS 98 + QE PHE 99 OK 48 79 - 61 - ~10731=14, 10734/2.2=10...(14) HA LYS 98 + QE PHE 40 OK 43 94 - 46 - ~2706=8, 2686/2.2=8...(10) HA TRP 80 + QE PHE 99 OK 34 74 - 46 - 10849/2.2=7, 2524/2.2=6...(13) HB3 TRP 16 - QE PHE 99 OK 29 82 - 35 - 8838/2.2=9, 434/4.5=5...(10) HA3 GLY 97 - QE PHE 40 OK 20 85 - 23 - ~2681=5, ~7241=5...(7) HA LYS 84 - QE PHE 99 OK 18 85 - 21 - 10734/2.2=3, ~10846=2...(7) HB2 PHE 79 - QE PHE 40 OK 15 100 - 15 - ~10748=3, 2.4/10841=3...(4) HA LYS 84 - QE PHE 40 OK 15 98 - 15 - ~10748=2, 3213/4.4=2...(4) HA ALA 73 - QE PHE 99 OK 15 79 - 19 - 10734/2.2=4...(6) HB2 SER 105 - QE PHE 99 poor 10 79 - 12 - 10734/2.2=2, ~10734=2 HB3 SER 105 - QE PHE 99 poor 10 78 - 12 - 10734/2.2=2, ~10734=2 HA TRP 80 - QE PHE 40 poor 9 89 - 10 - ~10756=2, 3.0/10396=2, ~10763=2 HB3 TRP 16 - QE PHE 40 lone 8 96 - 8 - 436/2.2=1, ~426=1, 4.3/5713=1 HA3 GLY 97 - QE PHE 99 poor 7 70 - 11 - 3.6/5561=2, ~10782=1...(5) HA ALA 73 - QE PHE 40 lone 7 94 - 8 - HB2 SER 105 - QE PHE 40 lone 4 94 - 4 - HB3 SER 105 - QE PHE 40 lone 4 93 - 4 - HA ARG 44 - QE PHE 40 lone 3 87 - 4 - ~10752=1 HA ARG 44 - QE PHE 99 lone 3 72 - 4 - Peak 10887 from cnoeabs.peaks (0.85, 6.83, 129.42 ppm; 6.00 A): 3 out of 15 assignments used, quality = 0.96: HG LEU 15 + HZ PHE 41 OK 76 96 - 79 - 2.1/8824=28, 2.1/8821=27...(11) QD2 LEU 17 + HZ PHE 41 OK 63 97 - 65 - ~11145=13, 11147/3.8=12...(12) QD1 LEU 17 + HZ PHE 41 OK 53 93 - 58 - ~11145=13, 11146/2.2=11...(11) QG2 VAL 102 - HZ PHE 41 OK 12 95 - 12 - 10830/2.2=2, 10712/5.8=2...(5) HB2 LYS 84 - HZ PHE 41 lone 8 94 - 8 - 5.0/11007=1 HD2 LYS 98 - HZ PHE 41 lone 7 95 - 7 - ~10406=3 QG2 VAL 25 - HZ PHE 41 lone 6 99 - 6 - QD1 LEU 109 - HZ PHE 41 lone 6 96 - 6 - 10741/2.2=3 QG2 ILE 11 - HZ PHE 41 lone 5 99 - 5 - QG1 VAL 6 - HZ PHE 41 lone 5 97 - 5 - QD1 LEU 51 - HZ PHE 41 lone 5 99 - 5 - QD1 LEU 12 - HZ PHE 41 lone 5 98 - 5 - QG2 VAL 6 - HZ PHE 41 lone 5 94 - 5 - QG1 VAL 69 - HZ PHE 41 lone 4 57 - 6 - ~8460=1 QG1 VAL 103 - HZ PHE 41 lone 2 92 - 2 - Peak 10890 from cnoeabs.peaks (3.56, 7.27, 120.40 ppm; 6.00 A): 3 out of 14 assignments used, quality = 0.97: HA TRP 48 + HE3 TRP 48 OK 90 90 - 100 - 4.7=100 HA THR 74 + HE3 TRP 48 OK 57 97 - 59 - 9914/5.1=24, 8502/5.3=24...(11) HB3 TRP 60 + HE3 TRP 60 OK 45 45 - 100 - 4.2=100 HB3 TRP 60 - HE3 TRP 48 OK 38 95 - 40 - 1898/2.5=5, ~1888=4...(17) HA ILE 67 - HE3 TRP 48 OK 31 100 - 31 - 9342/5.3=6, 8622/4.2=4...(8) HA GLU 56 - HE3 TRP 48 OK 19 97 - 19 - 9525/4.2=4, 9342/5.3=2...(7) HA VAL 76 - HE3 TRP 48 OK 19 59 - 31 - 8502/5.3=8, 9914/5.1=7...(8) HA ILE 67 - HE3 TRP 60 OK 14 51 - 28 - 1882/4.2=5, 1872/4.9=5...(6) HA TRP 48 - HE3 TRP 60 OK 14 41 - 33 - 9589/2.5=4, 9299=4...(13) HD2 PRO 43 - HE3 TRP 60 poor 8 33 - 23 - ~11085=7, 9589/2.5=5...(5) HA GLU 56 - HE3 TRP 60 poor 6 47 - 14 - 9593/5.3=2, 5641/5.1=2...(6) HD2 PRO 43 - HE3 TRP 48 lone 5 77 - 7 - 9295/5.1=1, 1.8/9297=1 HA THR 74 - HE3 TRP 60 poor 5 47 - 10 - 9589/2.5=2, 9593/5.3=1 HA VAL 76 - HE3 TRP 60 lone 2 24 - 7 - 9589/2.5=2 Peak 10891 from cnoeabs.peaks (3.89, 7.30, 120.80 ppm; 6.00 A): 4 out of 16 assignments used, quality = 0.85: HA ILE 61 + HE3 TRP 60 OK 72 99 - 73 - 3.8/10776=15...(11) HD3 PRO 43 + HE3 TRP 60 OK 20 81 - 25 - 11085/2.5=7, ~9589=4...(7) HA GLN 81 + HE3 TRP 60 OK 19 81 - 23 - 11085/2.5=5, 10659=3...(9) HA ILE 61 + HE3 TRP 48 OK 13 51 - 26 - 2.9/6795=3, 9634=3...(12) HA GLU 94 - HE3 TRP 60 lone 8 96 - 9 - 11085/2.5=2, 3.7/10916=1 HA VAL 69 - HE3 TRP 60 lone 7 82 - 9 - 11085/2.5=3, 9809/4.2=2 HA VAL 69 - HE3 TRP 48 poor 7 37 - 20 - ~8460=4, 8462/2.5=4...(5) HB2 SER 107 - HE3 TRP 60 lone 6 100 - 6 - 11085/2.5=1 HA GLN 81 - HE3 TRP 48 poor 5 36 - 13 - 10652/4.2=2, 3.0/10642=1...(5) HB3 SER 4 - HE3 TRP 60 lone 3 87 - 4 - HA GLU 94 - HE3 TRP 48 lone 3 47 - 6 - 3.0/9484=1 HA3 GLY 30 - HE3 TRP 60 lone 3 81 - 3 - HB2 SER 107 - HE3 TRP 48 lone 2 53 - 3 - HD3 PRO 43 - HE3 TRP 48 lone 1 36 - 4 - HA3 GLY 30 - HE3 TRP 48 lone 1 36 - 3 - HB3 SER 4 - HE3 TRP 48 lone 1 40 - 3 - Peak 10892 from cnoeabs.peaks (2.78, 7.32, 114.28 ppm; 6.00 A): 3 out of 8 assignments used, quality = 0.99: HB2 TRP 48 + HZ2 TRP 48 OK 88 100 - 88 - 6.5=79, 3.0/11075=13...(9) HE3 LYS 52 + HZ2 TRP 48 OK 81 92 - 88 - ~9335=15, ~9335=14...(21) HD2 ARG 66 + HZ2 TRP 48 OK 45 99 - 46 - 9334/2.5=5, 2.8/9336=5...(16) HE3 LYS 84 - HZ2 TRP 48 OK 32 97 - 33 - 9334/2.5=5, ~10824=4...(12) HB2 ASN 108 - HZ2 TRP 48 OK 27 100 - 27 - 2986/4.3=5, 9334/2.5=3...(11) HG2 GLN 81 - HZ2 TRP 48 OK 22 100 - 22 - 10639=2, ~10649=2...(13) HB2 PHE 10 - HZ2 TRP 48 OK 20 65 - 31 - 9418/9338=4, ~9310=4...(11) HB2 ASP 18 - HZ2 TRP 48 lone 3 61 - 5 - Peak 10893 from cnoeabs.peaks (6.91, 7.30, 120.80 ppm; 4.81 A): 7 out of 16 assignments used, quality = 0.91: H TRP 60 + HE3 TRP 60 OK 66 75 - 88 - 5.4=70, 4.0/1884=13...(12) HZ3 TRP 48 + HE3 TRP 48 OK 35 35 - 100 - 2.5=100 HH2 TRP 80 + HE3 TRP 60 OK 30 70 - 43 - 2.4/5649=6, 5704/2.5=5...(12) H ASP 65 + HE3 TRP 60 OK 17 79 - 21 - 9582/5.3=4, 9579/5.1=3...(8) QD PHE 41 + HE3 TRP 60 OK 13 99 - 13 - 9582/5.3=3, 9579/5.1=2...(5) HZ PHE 99 + HE3 TRP 48 OK 12 42 - 30 - ~5621=5, ~5713=5...(8) HZ3 TRP 48 + HE3 TRP 60 OK 11 79 - 14 - 10821/4.2=2, ~5656=2...(7) HE22 GLN 19 - HE3 TRP 60 lone 8 84 - 10 - 5.1/513=2, 4.5/10916=2...(4) H LEU 17 - HE3 TRP 60 lone 7 98 - 7 - 4.0/8541=1 H TRP 60 - HE3 TRP 48 poor 6 33 - 17 - 4.0/1894=3, 4.0/1884=2...(8) HZ PHE 99 - HE3 TRP 60 lone 5 90 - 6 - H LEU 17 - HE3 TRP 48 lone 4 49 - 9 - 4.0/8541=1, ~442=1 HH2 TRP 80 - HE3 TRP 48 lone 2 30 - 8 - QD PHE 41 - HE3 TRP 48 lone 2 51 - 4 - HE22 GLN 19 - HE3 TRP 48 lone 2 38 - 4 - H ASP 65 - HE3 TRP 48 lone 1 35 - 4 - Peak 10895 from cnoeabs.peaks (1.46, 7.46, 114.23 ppm; 4.96 A): 2 out of 13 assignments used, quality = 0.98: HG3 LYS 58 + HZ2 TRP 60 OK 89 100 - 89 - 11091/2.8=21...(21) HB2 LEU 36 + HZ2 TRP 60 OK 83 100 - 83 - 3.1/8239=24, ~10352=21...(20) HD2 LYS 13 - HZ2 TRP 60 OK 32 96 - 34 - 3.0/9606=6, 3.0/9606=6...(10) HD3 LYS 13 - HZ2 TRP 60 OK 32 96 - 34 - 3.0/9606=6, 3.0/9606=6...(10) HG2 PRO 43 - HZ2 TRP 60 OK 14 94 - 15 - 11091/2.8=4, ~9248=2...(6) HG2 LYS 31 - HZ2 TRP 60 OK 14 59 - 24 - 1.8/9605=5, 3.0/9588=4...(7) QB ALA 57 - HZ2 TRP 60 OK 12 91 - 14 - 9595/2.8=4, ~9581=3...(4) HB ILE 77 - HZ2 TRP 60 lone 9 100 - 9 - 9595/2.8=1, ~10756=1 HB2 LEU 109 - HZ2 TRP 60 lone 8 96 - 8 - 9595/2.8=1 HB3 LEU 51 - HZ2 TRP 60 lone 6 90 - 7 - QB ALA 45 - HZ2 TRP 60 lone 5 100 - 5 - HG LEU 70 - HZ2 TRP 60 lone 4 68 - 5 - QB ALA 47 - HZ2 TRP 60 lone 2 68 - 3 - Peak 10897 from cnoeabs.peaks (3.87, 7.22, 121.83 ppm; 6.00 A): 2 out of 9 assignments used, quality = 0.95: HD3 PRO 43 + HZ3 TRP 80 OK 84 100 - 85 - 11129/2.4=35, ~9247=25...(10) HA GLN 81 + HZ3 TRP 80 OK 69 100 - 69 - ~11291=23, ~10933=18...(11) HA ILE 61 - HZ3 TRP 80 OK 32 77 - 42 - 2.9/6794=8, ~6790=6...(10) HB2 SER 107 - HZ3 TRP 80 lone 6 90 - 7 - 10515/2.4=1, ~10515=1, ~10515=1 HB3 SER 107 - HZ3 TRP 80 lone 6 92 - 7 - 10515/2.4=2, ~10515=1, ~10515=1 HA VAL 69 - HZ3 TRP 80 lone 6 100 - 6 - 10515/2.4=2 HA GLU 94 - HZ3 TRP 80 lone 4 100 - 4 - HB3 SER 4 - HZ3 TRP 80 lone 4 100 - 4 - 10515/2.4=1 HA3 GLY 32 - HZ3 TRP 80 lone 2 70 - 3 - Peak 10898 from cnoeabs.peaks (3.50, 7.22, 121.83 ppm; 6.00 A): 4 out of 7 assignments used, quality = 0.96: HD2 PRO 43 + HZ3 TRP 80 OK 69 85 - 81 - ~11129=29, 9247/2.4=27...(9) HB3 TRP 80 + HZ3 TRP 80 OK 64 75 - 85 - 6.4=81, ~2524=10...(5) HA VAL 76 + HZ3 TRP 80 OK 46 96 - 49 - 3.2/10783=14, 7152/8.1=9...(12) HA PRO 43 + HZ3 TRP 80 OK 34 99 - 34 - 3.6/9248=19...(4) HA ALA 95 - HZ3 TRP 80 OK 15 77 - 20 - ~10130=4, 8521/2.5=4...(7) HA LEU 51 - HZ3 TRP 80 poor 7 68 - 10 - 2532/6.4=2, 7165/8.1=2...(4) HB2 SER 38 - HZ3 TRP 80 lone 7 96 - 7 - 7152/8.1=1 Peak 10899 from cnoeabs.peaks (1.36, 7.69, 132.28 ppm; 6.00 A): 2 out of 11 assignments used, quality = 0.96: HG LEU 83 + QD PHE 79 OK 94 100 - 95 - 2.1/10839=31...(23) HG3 LYS 84 + QD PHE 79 OK 34 94 - 36 - 4.0/5668=4, ~3228=4...(17) HD3 LYS 84 - QD PHE 79 OK 30 97 - 31 - 5.4/5668=4, 3.8/3227=3...(15) HD3 LYS 58 - QD PHE 79 OK 20 100 - 20 - ~11097=3, 5.5/11098=2...(5) HB3 LYS 52 - QD PHE 79 OK 17 61 - 27 - 4.0/6637=5, 2.9/10836=4...(9) QB ALA 64 - QD PHE 79 OK 16 94 - 17 - 2.9/10806=2, ~2518=2...(7) HG LEU 17 - QD PHE 79 OK 14 84 - 16 - 10299/2.2=1, ~8541=1...(8) HG3 LYS 88 - QD PHE 79 OK 12 65 - 19 - 10075/10839=6...(5) HB2 LYS 88 - QD PHE 79 OK 12 69 - 17 - 10072/10839=7...(4) HG3 LYS 31 - QD PHE 79 lone 7 97 - 7 - QB ALA 3 - QD PHE 79 lone 2 80 - 2 - Peak 10902 from cnoeabs.peaks (2.79, 6.81, 114.23 ppm; 6.00 A): 5 out of 7 assignments used, quality = 0.86: HE3 LYS 84 + HZ2 TRP 80 OK 70 98 - 72 - 1.8/10517=27, ~10906=21...(7) HG2 GLN 81 + HZ2 TRP 80 OK 26 99 - 26 - 10650/4.3=10...(4) HD2 ARG 66 + HZ2 TRP 80 OK 17 99 - 17 - 10907/2.5=5, ~11244=5...(4) HE3 LYS 52 + HZ2 TRP 80 OK 15 94 - 16 - ~11244=5, 11242/2.5=4, 11007=2 HB2 TRP 48 + HZ2 TRP 80 OK 10 100 - 10 - 10907/2.5=3, 8627/5.0=2 HB2 PHE 10 - HZ2 TRP 80 poor 10 71 - 13 - 11242/2.5=3, 11007=2...(4) HB2 ASN 108 - HZ2 TRP 80 lone 7 99 - 7 - 10907/2.5=1 Peak 10903 from cnoeabs.peaks (6.79, 7.30, 119.77 ppm; 6.00 A): 2 out of 5 assignments used, quality = 0.95: HZ2 TRP 80 + HE3 TRP 80 OK 92 92 - 100 - 5.0=100 HD1 TRP 42 + HE3 TRP 80 OK 39 61 - 64 - ~10723=27, ~10777=16...(10) HD21 ASN 71 - HE3 TRP 80 lone 7 96 - 8 - 5695/2.5=1, 5705/4.3=1 HE21 GLN 86 - HE3 TRP 80 lone 6 80 - 8 - 3.5/10973=1 HD21 ASN 87 - HE3 TRP 80 lone 3 73 - 5 - Peak 10904 from cnoeabs.peaks (3.47, 7.30, 119.77 ppm; 6.00 A): 1 out of 6 assignments used, quality = 0.99: HB3 TRP 80 + HE3 TRP 80 OK 99 99 - 100 - 4.2=100 HA GLN 49 - HE3 TRP 80 OK 30 98 - 30 - 5.5/11240=13, 3.0/9352=4...(9) HA ALA 95 - HE3 TRP 80 OK 28 99 - 29 - 2532/4.2=6, 2522/4.7=5...(6) HA LEU 51 - HE3 TRP 80 OK 20 100 - 20 - 2532/4.2=5, 2522/4.7=4...(4) HA ARG 66 - HE3 TRP 80 OK 17 99 - 17 - 2532/4.2=3, 2522/4.7=3...(4) HB2 SER 38 - HE3 TRP 80 lone 8 89 - 9 - 7165/5.9=2, 2532/4.2=2 Peak 10906 from cnoeabs.peaks (2.71, 6.87, 124.11 ppm; 6.00 A): 2 out of 5 assignments used, quality = 0.74: HE2 LYS 84 + HH2 TRP 80 OK 71 98 - 73 - 10517/2.5=24...(11) HB3 ASP 18 + HH2 TRP 80 OK 10 65 - 15 - 10517/2.5=6, ~10517=4...(4) HB2 ASP 18 - HH2 TRP 80 poor 8 59 - 13 - ~10517=5, 10517/2.5=5 HB2 ASN 87 - HH2 TRP 80 lone 8 96 - 8 - 10517/2.5=3, 3.5/5705=1 HB2 ASP 82 - HH2 TRP 80 lone 6 80 - 7 - ~10386=2, 10517/2.5=1 Peak 10907 from cnoeabs.peaks (2.79, 6.87, 124.11 ppm; 6.00 A): 6 out of 8 assignments used, quality = 0.90: HE3 LYS 84 + HH2 TRP 80 OK 69 100 - 70 - 1.8/10906=29, ~10517=20...(10) HG2 GLN 81 + HH2 TRP 80 OK 32 98 - 33 - 10650/2.4=12...(6) HD2 ARG 66 + HH2 TRP 80 OK 24 100 - 24 - 2.8/11244=7, 10902/2.5=4...(4) HE3 LYS 52 + HH2 TRP 80 OK 17 97 - 17 - 3.0/11244=7, 10902/2.5=4 HB2 PHE 10 + HH2 TRP 80 OK 13 79 - 16 - 10902/2.5=2, 4.4/5704=2...(5) HB2 TRP 48 + HH2 TRP 80 OK 12 100 - 12 - 10902/2.5=3, 3.0/11241=2 HB2 ASN 108 - HH2 TRP 80 lone 6 97 - 6 - 10902/2.5=2 HB3 ASN 108 - HH2 TRP 80 lone 4 61 - 6 - ~10902=1, ~10517=1 Peak 10908 from cnoeabs.peaks (1.47, 6.87, 124.11 ppm; 6.00 A): 7 out of 10 assignments used, quality = 0.94: HG2 PRO 43 + HH2 TRP 80 OK 82 99 - 83 - 2.3/11129=35...(8) HG3 LYS 58 + HH2 TRP 80 OK 22 100 - 22 - 4.0/10752=3, 3.0/10753=3...(9) HD2 LYS 13 + HH2 TRP 80 OK 16 99 - 16 - 3.0/11244=4, 3.0/11244=4...(4) HD3 LYS 13 + HH2 TRP 80 OK 16 99 - 16 - 3.0/11244=4, 3.0/11244=4...(4) QB ALA 45 + HH2 TRP 80 OK 15 100 - 15 - 5.0/11243=3, 3.6/6870=2...(6) HB ILE 77 + HH2 TRP 80 OK 14 99 - 15 - ~9967=4, 1206/11129=2...(4) HB2 LEU 36 + HH2 TRP 80 OK 14 98 - 14 - 3.1/11244=5 QB ALA 57 - HH2 TRP 80 lone 7 79 - 9 - 4.4/10752=3 HB3 LEU 51 - HH2 TRP 80 lone 7 97 - 7 - 1459/7.3=2 HB2 LEU 109 - HH2 TRP 80 lone 4 100 - 4 - Peak 10912 from cnoeabs.peaks (8.86, 7.30, 132.56 ppm; 6.00 A): 3 out of 6 assignments used, quality = 0.97: H GLU 101 + QD PHE 99 OK 87 98 - 89 - 7261/4.5=34, 7262/4.5=33...(14) H TRP 80 + QD PHE 99 OK 63 93 - 68 - 4.5/10846=18...(19) H LYS 13 + QD PHE 99 OK 45 98 - 46 - 10800/3.0=9, 2787/4.5=6...(15) H SER 105 - QD PHE 99 OK 31 100 - 31 - 4.5/5721=7, 2795/4.5=4...(9) H LEU 15 - QD PHE 99 OK 30 78 - 38 - 4.2/8817=9, 4.2/10917=7...(11) H ALA 64 - QD PHE 99 OK 22 95 - 23 - 2795/4.5=6, 2787/4.5=6 Peak 10914 from cnoeabs.peaks (0.66, 7.30, 132.56 ppm; 5.62 A): 4 out of 4 assignments used, quality = 0.79: QG2 VAL 21 + QD PHE 99 OK 47 59 - 80 - 2.1/10856=29...(17) QD2 LEU 12 + QD PHE 99 OK 31 76 - 41 - 8072/10168=6...(20) QD1 ILE 90 + QD PHE 99 OK 28 100 - 28 - 10685=6, 10124/10856=3...(10) QD1 ILE 28 + QD PHE 99 OK 20 85 - 23 - 2.1/10731=3, 2.1/10917=3...(6) Peak 10915 from cnoeabs.peaks (0.45, 7.30, 132.56 ppm; 5.37 A): 3 out of 6 assignments used, quality = 0.94: HG3 LYS 98 + QD PHE 99 OK 77 89 - 87 - 3.0/10731=18...(27) HB2 LYS 52 + QD PHE 99 OK 50 91 - 55 - 2.9/10917=7, 3.4/9433=7...(20) QD2 LEU 51 + QD PHE 99 OK 43 86 - 50 - 4.6/10846=7, 3.9/10732=6...(23) QD2 LEU 15 - QD PHE 99 OK 26 98 - 27 - 3.1/10917=3, 2.1/10300=3...(6) QD1 LEU 70 - QD PHE 99 OK 26 75 - 35 - 2.1/9840=6, 3.1/9834=3...(11) QD1 LEU 55 - QD PHE 99 OK 26 89 - 29 - 2.1/10168=5, ~11008=3...(11) Peak 10916 from cnoeabs.peaks (0.23, 7.30, 132.56 ppm; 5.07 A): 3 out of 3 assignments used, quality = 0.94: QG1 VAL 102 + QD PHE 99 OK 81 100 - 81 - 8585=15, 10217/2.7=15...(27) HG2 LYS 98 + QD PHE 99 OK 66 86 - 77 - 3.0/10731=17...(23) QB ALA 24 + QD PHE 99 OK 15 78 - 20 - 4.4/5707=7, ~8965=1 Peak 10917 from cnoeabs.peaks (0.94, 7.30, 132.56 ppm; 4.96 A): 4 out of 7 assignments used, quality = 0.97: QG1 VAL 76 + QD PHE 99 OK 77 100 - 77 - 2.1/10168=19, ~10503=12...(20) HG3 LYS 52 + QD PHE 99 OK 54 100 - 54 - 2.9/9433=7, 2.9/10915=6...(19) QG1 VAL 14 + QD PHE 99 OK 48 99 - 49 - ~10870=10, 2.1/8817=9...(15) QG1 VAL 25 + QD PHE 99 OK 41 69 - 60 - 3.2/5707=9, 678/3.0=6...(19) HB2 LEU 15 - QD PHE 99 OK 21 95 - 22 - 3.1/10915=3, 4.0/10912=2...(4) HG13 ILE 28 - QD PHE 99 OK 20 97 - 21 - 2.1/10914=5, 1.8/10731=3...(5) QG2 THR 74 - QD PHE 99 OK 15 90 - 17 - 2415/10168=1, ~9922=1...(4) Peak 10918 from cnoeabs.peaks (2.25, 7.04, 130.40 ppm; 3.95 A): 8 out of 30 assignments used, quality = 0.89: HG3 GLU 54 + QE PHE 40 OK 48 79 - 62 - 8337/2.2=13, 8337=12...(15) HB2 GLU 75 + QE PHE 99 OK 26 90 - 30 - 3.0/9945=5, 3.0/9946=4...(12) HB3 GLU 75 + QE PHE 99 OK 26 89 - 30 - 3.0/9945=5, 3.0/9946=4...(12) HB3 GLN 72 + QE PHE 99 OK 24 79 - 30 - 3.0/2319=3, 3.0/2310=3...(15) HB3 GLN 49 + QE PHE 99 OK 17 100 - 16 - 9359/2.2=3, ~9357=2...(7) HG3 GLU 94 + QE PHE 40 OK 17 83 - 20 - 10103/2.2=5, ~10766=3...(7) HG3 GLU 54 + QE PHE 99 OK 16 98 - 17 - 1.8/9946=3, 8337=3...(7) HG2 GLN 96 + QE PHE 99 OK 16 95 - 16 - ~10730=3, ~10965=2...(6) HB2 ASN 20 - QE PHE 99 OK 15 59 - 25 - ~5707=4, ~5707=4...(10) HB2 GLU 75 - QE PHE 40 OK 14 70 - 20 - 3.0/9945=3, 3.0/9946=2...(10) HB3 GLU 75 - QE PHE 40 OK 14 69 - 20 - 3.0/9945=3, 3.0/9946=2...(10) HB3 GLN 72 - QE PHE 40 OK 13 59 - 23 - 3.0/2319=2, 3.0/2310=2...(10) HB2 GLN 19 - QE PHE 99 OK 13 97 - 14 - ~531=3, ~513=2...(6) HG2 GLU 101 - QE PHE 99 poor 9 71 - 13 - ~10708=2, 10708/2.2=2...(7) HG3 GLU 101 - QE PHE 99 poor 9 69 - 13 - ~10708=2, 10708/2.2=2...(7) HB2 GLN 86 - QE PHE 99 lone 8 95 - 8 - HB3 GLN 49 - QE PHE 40 lone 7 83 - 8 - ~10756=2, 10765/2.2=1...(4) HG2 GLU 101 - QE PHE 40 poor 6 52 - 12 - 10765/2.2=2, ~10764=1...(5) HG3 GLU 101 - QE PHE 40 poor 6 51 - 12 - 10765/2.2=2, ~10764=1...(5) HG2 GLN 89 - QE PHE 99 lone 6 100 - 6 - HG3 GLU 94 - QE PHE 99 lone 6 100 - 6 - HG2 GLN 86 - QE PHE 99 lone 6 65 - 8 - HG3 GLN 89 - QE PHE 99 lone 5 97 - 5 - HG2 GLN 96 - QE PHE 40 lone 4 75 - 5 - HG2 GLN 89 - QE PHE 40 lone 2 83 - 2 - HB2 GLN 86 - QE PHE 40 lone 2 75 - 2 - HB2 GLN 19 - QE PHE 40 lone 2 78 - 2 - HG3 GLN 89 - QE PHE 40 lone 2 78 - 2 - HG2 GLN 86 - QE PHE 40 lone 1 48 - 2 - HB2 ASN 20 - QE PHE 40 lone 1 43 - 1 - Peak 10919 from cnoeabs.peaks (1.13, 7.04, 130.40 ppm; 4.83 A): 4 out of 22 assignments used, quality = 0.97: HB2 LYS 98 + QE PHE 99 OK 70 95 - 74 - ~10731=13, 10144/2.2=9...(27) HD3 LYS 98 + QE PHE 99 OK 69 95 - 73 - 10148/2.2=12, ~10731=9...(25) HG LEU 51 + QE PHE 40 OK 48 71 - 68 - ~10759=9, ~9219=8...(19) HD3 LYS 52 - QE PHE 99 OK 44 82 - 54 - 1.8/9429=6, 9433/2.2=6...(20) HB2 LEU 51 + QE PHE 40 OK 44 62 - 72 - 10417/2.2=11...(22) HB2 LYS 98 - QE PHE 40 OK 43 75 - 58 - 2696/2.2=10, ~2706=8...(18) HD3 LYS 98 - QE PHE 40 OK 37 74 - 50 - 2746/2.2=6, ~10759=6...(14) HB VAL 14 - QE PHE 99 OK 35 99 - 35 - 3.0/10870=9, ~8817=6...(10) HB2 LEU 51 - QE PHE 99 OK 29 82 - 36 - ~10732=4, 3.0/10921=3...(16) QD1 LEU 36 - QE PHE 40 OK 26 72 - 35 - 9150/2.2=6, 2.1/8238=5...(13) HG LEU 51 - QE PHE 99 OK 26 92 - 28 - ~10915=4, 10162/2.2=3...(10) QD1 LEU 36 - QE PHE 99 OK 21 93 - 22 - 2.1/8238=4, 8241=3...(6) HB VAL 14 - QE PHE 40 OK 15 81 - 18 - 3.0/10870=7, ~10759=2...(6) HG3 ARG 66 - QE PHE 99 OK 14 100 - 14 - ~10731=3, 10162/2.2=2 HG3 ARG 66 - QE PHE 40 OK 14 83 - 17 - ~9218=2, ~9218=2...(6) HD3 LYS 52 - QE PHE 40 OK 14 62 - 23 - 1.8/9429=3, ~10759=2...(10) HG2 LYS 13 - QE PHE 99 OK 11 94 - 12 - ~10731=2, 10162/2.2=2...(5) HG3 LYS 13 - QE PHE 99 OK 11 94 - 12 - ~10731=2, 10162/2.2=2...(5) HG3 LYS 13 - QE PHE 40 lone 4 73 - 5 - HG2 LYS 13 - QE PHE 40 lone 4 73 - 5 - QG2 THR 5 - QE PHE 99 lone 2 100 - 2 - QG2 THR 5 - QE PHE 40 lone 1 83 - 2 - Peak 10920 from cnoeabs.peaks (0.83, 7.04, 130.40 ppm; 3.90 A): 7 out of 34 assignments used, quality = 0.95: QG2 VAL 102 + QE PHE 99 OK 45 99 - 46 - ~10916=8, 10216/4.5=8...(12) HD2 LYS 98 + QE PHE 99 OK 37 67 - 55 - ~10148=6, 10147/2.2=6...(25) QD1 LEU 51 + QE PHE 40 OK 34 65 - 53 - ~10759=6, 8156=6...(18) QD2 LEU 17 + QE PHE 99 OK 32 98 - 33 - 8844/2.2=4, 10216/4.5=3...(15) QD1 LEU 17 + QE PHE 99 OK 31 100 - 31 - 10300/2.2=3, ~8541=3...(16) QG2 VAL 25 + QE PHE 99 OK 29 96 - 30 - 2.1/8968=6, 8156=4...(11) QG2 ILE 11 + QE PHE 40 OK 28 72 - 39 - 9220/2.2=4, ~10754=4...(16) QG2 VAL 25 - QE PHE 40 OK 26 76 - 34 - 2.1/8968=7, 8156=4...(12) HG2 LYS 52 - QE PHE 99 OK 20 59 - 33 - 2.9/9429=4, ~10917=3...(15) QG2 ILE 23 - QE PHE 40 OK 20 59 - 33 - ~8903=8, ~8902=6...(9) HD2 LYS 98 - QE PHE 40 OK 18 49 - 37 - ~9219=4, 9220/2.2=4...(14) QD1 LEU 51 - QE PHE 99 OK 18 85 - 21 - ~10915=2, 8156=2...(8) QD1 LEU 12 - QE PHE 99 OK 15 97 - 15 - ~10914=3, 8156=2...(5) QD1 LEU 17 - QE PHE 40 OK 14 83 - 17 - 9220/2.2=2, ~9220=2...(10) QD2 LEU 17 - QE PHE 40 OK 14 79 - 18 - 9220/2.2=2, 483/5.6=2...(10) HG LEU 15 - QE PHE 99 OK 13 99 - 13 - 10300/2.2=2, ~10915=2...(6) QG2 ILE 11 - QE PHE 99 lone 9 93 - 10 - 4.0/6084=2 HB2 LYS 84 - QE PHE 99 lone 7 100 - 7 - ~10734=1 QD1 LEU 12 - QE PHE 40 lone 7 77 - 9 - 8156=1 QG2 VAL 102 - QE PHE 40 lone 7 82 - 8 - 9220/2.2=1 HG LEU 15 - QE PHE 40 lone 7 81 - 8 - QG1 VAL 6 - QE PHE 99 lone 6 98 - 6 - QG2 VAL 6 - QE PHE 99 lone 6 100 - 6 - HG2 LYS 52 - QE PHE 40 poor 5 43 - 12 - 2.9/9429=2, ~10759=2, 2.9/9434=2 QD1 LEU 109 - QE PHE 40 lone 5 81 - 6 - QD1 ILE 67 - QE PHE 99 lone 4 75 - 6 - HB2 LYS 84 - QE PHE 40 lone 4 82 - 5 - QD1 LEU 109 - QE PHE 99 lone 4 99 - 4 - QG2 VAL 6 - QE PHE 40 lone 3 82 - 4 - QG1 VAL 6 - QE PHE 40 lone 3 79 - 4 - QG2 ILE 23 - QE PHE 99 lone 3 79 - 3 - QD1 ILE 67 - QE PHE 40 lone 2 56 - 4 - QG1 VAL 103 - QE PHE 99 lone 2 59 - 3 - QG1 VAL 103 - QE PHE 40 lone 1 43 - 3 - Peak 10921 from cnoeabs.peaks (3.49, 7.04, 130.40 ppm; 4.34 A): 6 out of 18 assignments used, quality = 0.94: HA VAL 76 + QE PHE 99 OK 53 79 - 67 - 9922=15, 3.2/10503=11...(18) HB2 SER 38 + QE PHE 40 OK 50 83 - 60 - 8271=15, 1.8/8272=15...(13) HA LEU 51 + QE PHE 40 OK 38 69 - 56 - 10756/2.2=10, 8325/2.2=7...(16) HA LEU 51 + QE PHE 99 OK 28 89 - 31 - 10732/2.2=5, ~10846=4...(10) HB3 TRP 80 + QE PHE 99 OK 23 94 - 25 - 10732/2.2=6, 10704/2.2=4...(7) HA ALA 95 + QE PHE 99 OK 23 95 - 24 - ~10856=7, 8521/2.2=6...(5) HB2 SER 38 - QE PHE 99 OK 20 100 - 20 - 1.8/8272=5, 8271=4...(5) HA GLN 49 - QE PHE 99 OK 14 65 - 22 - 10732/2.2=3, 9354/2.2=2...(11) HA ALA 95 - QE PHE 40 OK 13 74 - 18 - 10132/2.2=6, 10132/2.2=5...(4) HA ARG 66 - QE PHE 40 poor 9 51 - 18 - 10756/2.2=4, ~9218=2...(6) HA ARG 66 - QE PHE 99 lone 7 69 - 10 - 10732/2.2=2 HA GLN 49 - QE PHE 40 poor 6 48 - 14 - 10756/2.2=4, 10763/2.2=2 HB3 TRP 80 - QE PHE 40 lone 6 73 - 8 - 2538/4.4=2, 10756/2.2=2 HD2 PRO 43 - QE PHE 99 poor 6 61 - 10 - 9244/4.5=6, 10704/2.2=2 HA PRO 43 - QE PHE 99 lone 4 87 - 5 - 10704/2.2=1 HA VAL 76 - QE PHE 40 lone 3 59 - 5 - HA PRO 43 - QE PHE 40 lone 2 66 - 3 - HD2 PRO 43 - QE PHE 40 lone 1 44 - 2 - Peak 10922 from cnoeabs.peaks (3.65, 7.04, 130.40 ppm; 5.58 A): 4 out of 16 assignments used, quality = 0.98: HB3 PHE 79 + QE PHE 99 OK 87 98 - 89 - 9992/2.2=22...(18) HD3 PRO 100 + QE PHE 99 OK 51 79 - 65 - 2778/4.5=20...(12) HB3 SER 9 + QE PHE 99 OK 47 100 - 48 - 1.8/8701=7, 8701=7...(12) HB2 SER 9 + QE PHE 99 OK 47 99 - 48 - 1.8/8701=7, 8701=7...(12) HA2 GLY 97 - QE PHE 40 OK 17 79 - 22 - 2681/2.2=5, ~7241=4...(6) HA2 GLY 97 - QE PHE 99 OK 12 98 - 13 - 10703/6.5=3, 10782/2.2=2...(5) HB3 SER 9 - QE PHE 40 OK 12 82 - 15 - 4.3/6075=4, 3.0/8697=2...(4) HB2 SER 9 - QE PHE 40 OK 12 81 - 15 - 4.3/6075=4, 3.0/8697=2...(4) HB3 PHE 79 - QE PHE 40 OK 11 79 - 14 - 2.4/10841=3, ~10748=3...(4) HB3 SER 34 - QE PHE 99 lone 10 100 - 10 - 10782/2.2=1, 10733/2.2=1 HA LEU 83 - QE PHE 99 poor 8 73 - 11 - 3.6/10847=2, 10782/2.2=1...(4) HA GLU 63 - QE PHE 99 lone 7 93 - 8 - 9668/2.2=1 HA GLU 63 - QE PHE 40 lone 7 72 - 9 - 10757/2.2=1 HD3 PRO 100 - QE PHE 40 lone 5 59 - 9 - 4.5/5709=2 HA LEU 83 - QE PHE 40 lone 4 54 - 7 - 10757/2.2=2, 10562/4.4=1 HB3 SER 34 - QE PHE 40 lone 4 83 - 5 - Peak 10923 from cnoeabs.peaks (0.21, 7.17, 131.19 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.80: QG1 VAL 102 + QD PHE 104 OK 80 94 - 85 - 10925/3.8=30, 10828=25...(20) QB ALA 24 - QD PHE 104 lone 9 96 - 10 - 10925/3.8=3, 8095/8818=1 Peak 10924 from cnoeabs.peaks (7.68, 6.86, 128.16 ppm; 6.00 A): 6 out of 9 assignments used, quality = 0.79: QD PHE 79 + HZ PHE 104 OK 38 96 - 40 - 2.2/5725=9, 5673/2.2=7...(12) HE3 TRP 16 + HZ PHE 104 OK 28 97 - 29 - 11270/3.8=9, 4.2/10858=5...(8) HE22 GLN 96 + HZ PHE 104 OK 26 54 - 49 - 3.5/10860=12...(11) H VAL 69 + HZ PHE 104 OK 17 96 - 18 - 4.0/10862=3, 4.4/10859=2...(6) H LEU 51 + HZ PHE 104 OK 12 90 - 13 - 10846/10845=2...(7) H LYS 84 + HZ PHE 104 OK 12 85 - 14 - 10931/3.8=2, 4.0/10861=1 H GLU 94 - HZ PHE 104 poor 9 66 - 14 - 10109/10131=4...(4) H TYR 39 - HZ PHE 104 lone 2 67 - 3 - HD21 ASN 108 - HZ PHE 104 lone 2 56 - 3 - Peak 10925 from cnoeabs.peaks (0.21, 6.86, 128.16 ppm; 5.83 A): 1 out of 2 assignments used, quality = 0.69: QG1 VAL 102 + HZ PHE 104 OK 69 90 - 76 - 10923/3.8=28...(16) QB ALA 24 - HZ PHE 104 lone 8 93 - 8 - 10923/3.8=3 Peak 10926 from cnoeabs.peaks (7.48, 7.20, 127.30 ppm; 5.66 A): 2 out of 5 assignments used, quality = 0.94: HZ2 TRP 60 + HD1 TRP 60 OK 93 93 - 100 - 5.0=100 HZ2 TRP 16 + HD1 TRP 60 OK 11 99 - 11 - 8643/2.6=2, 5665/6.6=1...(4) H VAL 25 - HD1 TRP 60 poor 9 73 - 13 - 8643/2.6=2, 9640/9603=2...(6) HZ2 TRP 42 - HD1 TRP 60 lone 6 79 - 7 - 2.8/10777=2, 5.0/10712=1 HZ3 TRP 16 - HD1 TRP 60 lone 5 59 - 8 - 8643/2.6=2, 2.5/11270=1 Peak 10927 from cnoeabs.peaks (-0.02, 7.15, 127.26 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.46: QB ALA 95 + HD1 TRP 16 OK 46 100 - 46 - 11231=18, 10934/5.0=14...(6) HB VAL 21 - HD1 TRP 16 lone 6 100 - 6 - 8879/5.4=3 Peak 10928 from cnoeabs.peaks (3.10, 7.30, 131.10 ppm; 5.68 A): 4 out of 10 assignments used, quality = 0.94: HB3 PHE 99 + QE PHE 104 OK 68 82 - 83 - 11116/2.2=21, ~11117=18...(20) HB3 PHE 99 + QE PHE 79 OK 61 94 - 65 - ~10846=16, ~5671=8...(17) HB2 TRP 16 + QE PHE 79 OK 39 67 - 57 - 1.8/8838=12, ~437=11...(11) HB2 HIS 7 + QE PHE 104 OK 25 91 - 28 - 11116/2.2=11, ~11117=6...(5) HB2 TRP 16 - QE PHE 104 OK 24 56 - 43 - 1.8/8838=10, ~436=10...(7) HB3 ASN 71 - QE PHE 104 OK 18 88 - 21 - 11116/2.2=4, 10866/2.2=2...(9) HB3 ASN 87 - QE PHE 104 lone 7 89 - 8 - 11116/2.2=2 HB2 HIS 7 - QE PHE 79 lone 5 100 - 5 - HB3 ASN 71 - QE PHE 79 lone 5 98 - 5 - HB3 ASN 87 - QE PHE 79 lone 3 99 - 3 - Peak 10929 from cnoeabs.peaks (2.06, 7.25, 131.12 ppm; 6.00 A): 4 out of 7 assignments used, quality = 0.83: HG2 GLN 27 + QE PHE 10 OK 73 94 - 78 - 11088/2.2=22, 9011=18...(17) HB2 GLN 49 + QE PHE 10 OK 19 99 - 19 - 9357=4, 1.8/9359=3...(5) HG2 PRO 35 + QE PHE 10 OK 13 99 - 13 - 1001/10324=2...(4) HG3 GLN 50 + QE PHE 10 OK 10 97 - 11 - 1437/2.2=1, ~1428=1, 3.0/9571=1 QE MET 92 - QE PHE 10 lone 7 92 - 7 - HB2 TYR 39 - QE PHE 10 lone 5 90 - 5 - ~11047=1 HG3 GLU 110 - QE PHE 10 lone 2 60 - 4 - Peak 10930 from cnoeabs.peaks (1.96, 7.25, 131.12 ppm; 6.00 A): 3 out of 18 assignments used, quality = 0.99: HB2 GLN 27 + QE PHE 10 OK 84 99 - 85 - 3.0/10929=20...(23) HB3 GLN 27 + QE PHE 10 OK 83 97 - 85 - 3.0/10929=20...(24) HB VAL 69 + QE PHE 10 OK 66 99 - 67 - ~8459=14, ~9793=11...(13) HB2 GLN 72 - QE PHE 10 OK 32 83 - 39 - ~2319=5, 3.0/11138=5...(13) HG2 PRO 100 - QE PHE 10 OK 30 100 - 30 - 2.3/11140=7, ~10876=4...(12) HG3 PRO 100 - QE PHE 10 OK 30 100 - 30 - 2.3/11140=7, ~10876=4...(12) HB3 LEU 70 - QE PHE 10 OK 27 94 - 28 - 2214/6.5=4, 10825/2.2=4...(9) HB3 PRO 100 - QE PHE 10 OK 24 78 - 31 - 3.0/11140=6, ~10876=3...(13) HG13 ILE 90 - QE PHE 10 OK 19 97 - 20 - ~10685=2, 3.2/8733=2...(8) HB ILE 90 - QE PHE 10 OK 19 90 - 21 - 2.1/8733=2, ~10685=2...(7) HB3 GLN 19 - QE PHE 10 OK 15 96 - 16 - ~11047=2, ~10802=2...(7) HB2 LYS 31 - QE PHE 10 OK 14 97 - 14 - 5.2/11139=2, 5.2/11139=2...(5) HB2 GLU 54 - QE PHE 10 OK 11 99 - 11 - ~9946=1 HB VAL 6 - QE PHE 10 poor 10 80 - 13 - 2.1/10877=2, 2.1/10877=1...(6) HB3 GLU 63 - QE PHE 10 lone 9 87 - 10 - 9657/9647=1, ~10876=1 HB2 GLU 94 - QE PHE 10 lone 7 96 - 7 - HB3 GLU 101 - QE PHE 10 lone 7 92 - 7 - 4.0/10182=1 HB3 GLN 89 - QE PHE 10 lone 5 97 - 6 - Peak 10931 from cnoeabs.peaks (7.67, 7.17, 131.19 ppm; 6.00 A): 7 out of 11 assignments used, quality = 0.92: HE22 GLN 96 + QD PHE 104 OK 55 79 - 71 - 10959=19, 3.5/10964=15...(16) HE3 TRP 16 + QD PHE 104 OK 46 97 - 48 - 11270=14, 4.2/10867=10...(10) QD PHE 79 + QD PHE 104 OK 45 92 - 49 - 2.2/5723=9, 10924/3.8=8...(16) H GLU 94 + QD PHE 104 OK 14 88 - 16 - 11019/11020=4...(3) H LYS 84 + QD PHE 104 OK 14 98 - 14 - 10924/3.8=3, 10377/2.5=2 H VAL 69 + QD PHE 104 OK 12 95 - 13 - 10924/3.8=4, 4.0/11142=1 H LEU 51 + QD PHE 104 OK 11 80 - 13 - 10924/3.8=3, 8816/8818=1...(5) HD21 ASN 20 - QD PHE 104 poor 8 68 - 12 - 3.5/10932=2, ~557=1...(4) H GLU 54 - QD PHE 104 lone 5 73 - 7 - 11019/11020=2 HD21 ASN 108 - QD PHE 104 lone 3 80 - 4 - HE21 GLN 19 - QD PHE 104 lone 3 62 - 5 - Peak 10932 from cnoeabs.peaks (2.18, 7.17, 131.19 ppm; 6.00 A): 5 out of 11 assignments used, quality = 0.93: HB VAL 102 + QD PHE 104 OK 70 98 - 72 - 2.1/10923=36...(11) HG3 GLN 96 + QD PHE 104 OK 55 89 - 63 - 3.5/10959=19, 10964=17...(11) HG3 GLN 27 + QD PHE 104 OK 27 99 - 28 - 1.8/731=5, 740=4...(8) HB2 PRO 35 + QD PHE 104 OK 16 99 - 16 - 3.0/10867=3, 10874/2.2=1 HB2 ASN 20 + QD PHE 104 OK 11 73 - 16 - 10874/2.2=2, 4.1/5721=2...(6) HG2 GLU 63 - QD PHE 104 lone 9 99 - 9 - 1985/4.5=1 HG3 GLU 63 - QD PHE 104 lone 9 99 - 9 - 1985/4.5=1 HB3 GLU 94 - QD PHE 104 lone 6 77 - 7 - 3.9/10931=2 HG2 GLU 94 - QD PHE 104 lone 5 70 - 8 - 4.9/10931=2, 10506/2.2=1 HG2 GLU 110 - QD PHE 104 lone 4 96 - 5 - HB3 GLU 54 - QD PHE 104 lone 3 64 - 5 - Peak 10933 from cnoeabs.peaks (2.62, 7.30, 119.77 ppm; 6.00 A): 1 out of 7 assignments used, quality = 0.65: HB3 GLN 81 + HE3 TRP 80 OK 65 98 - 66 - 4.0/11291=27...(10) HG3 GLN 72 - HE3 TRP 80 lone 8 96 - 8 - 10626/11291=2, 9873/10659=1 HB3 PHE 10 - HE3 TRP 80 lone 5 57 - 10 - 4.4/5516=1, ~5512=1 HB3 ASP 65 - HE3 TRP 80 lone 5 71 - 7 - 2016/4.3=1 HE2 LYS 13 - HE3 TRP 80 lone 4 86 - 4 - HG3 GLU 75 - HE3 TRP 80 lone 3 75 - 4 - HB2 ASP 46 - HE3 TRP 80 lone 3 67 - 5 - ~3322=1 Average quality of peak assignments : 0.913 Average number of used assignments : 2.869 Average rank of reference assignment: 1.075 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Peaks: selected : 7421 in nnoeabs.peaks : 1649 in cnoeabs.peaks : 5772 assigned : 7315 unassigned : 106 without assignment possibility : 32 with violation below 0.5 A : 74 with violation between 0.5 and 3.0 A : 0 with violation above 3.0 A : 0 in nnoeabs.peaks : 22 in cnoeabs.peaks : 84 with diagonal assignment : 783 Cross peaks: with off-diagonal assignment : 6532 with unique assignment : 1597 with short-range assignment |i-j|<=1: 4694 with medium-range assignment 1<|i-j|<5 : 988 with long-range assignment |i-j|>=5: 850 Comparison with reference assignment: Cross peaks with reference assignment : 4001 with identical reference assignment : 1382 with compatible reference assignment : 3899 with incompatible reference assignment : 3 with additional reference assignment : 2 with additional assignment : 2630